Entering Gaussian System, Link 0=g03 Input=pph-for-resp.gjf Output=pph-for-resp.log Initial command: /opt/g03c02/g03/l1.exe /jobfs/z01/845417.lc0/Gau-31401.inp -scrdir=/jobfs/z01/845417.lc0/ Entering Link 1 = /opt/g03c02/g03/l1.exe PID= 31402. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 21-Jun-2006 ****************************************** %chk=GAUSSIAN_RESTART_FILE %nproc=1 Will use up to 1 processors via shared memory. %MEM=900MB ---------------------------------- # Opt HF/6-31g* Pop=MK iop(6/33=2) ---------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2; 99/9=1/99; ----------------------------------------------------------- For resp COMPLEX (SERINE PROTEASE/INHIBITOR) 26-JUN-96 1CGH ----------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 6 -0.9792 -4.3508 -1.5291 6 0.2208 -3.8008 -0.7481 8 1.3018 -4.3918 -0.7681 7 0.0458 -2.6738 -0.0591 6 1.1468 -2.0808 0.7169 6 1.7908 -3.1188 1.6259 8 1.0758 -3.9388 2.2199 6 0.6468 -0.9338 1.6079 8 0.3158 0.2332 0.8519 1 -0.8272 -2.2458 -0.0781 7 3.1158 -3.0418 1.7549 6 3.8508 -3.9698 2.5879 1 3.5968 -2.3348 1.2809 6 -0.1912 5.0732 0.8459 6 -1.1312 3.9592 0.3769 8 -2.3542 4.1482 0.3579 7 -0.5572 2.8132 -0.0241 6 -1.1212 1.9702 -0.3781 15 -1.2282 0.5812 0.7669 8 -2.1672 -0.6228 0.4189 8 -1.8782 1.0472 2.0399 6 -0.8362 1.2822 -1.7461 6 -0.9992 2.0692 -3.0401 6 -2.0882 2.9392 -3.2201 6 -0.0692 1.9502 -4.0651 6 -2.2402 3.6792 -4.4141 6 -0.2122 2.6932 -5.2721 6 -1.2942 3.5512 -5.4391 1 0.4248 2.7322 0.0029 1 -1.0552 -5.3826 -1.1882 1 1.8692 -1.6955 0.0022 1 -0.2411 -1.2747 2.14 1 1.4264 -0.698 2.332 1 4.7436 -3.4618 3.0061 1 3.224 -4.2605 3.456 1 0.7877 4.8718 0.4124 1 0.0781 0.9679 -1.5476 1 -2.7551 3.0317 -2.4984 1 0.6936 1.3373 -3.9357 1 -3.0089 4.2868 -4.5324 1 0.447 2.6124 -6.0022 1 -1.3898 4.0642 -6.2768 1 -1.4873 0.4283 -1.9848 1 -2.1537 2.1801 -0.6942 1 4.202 -4.8275 2.2485 1 -0.8064 -4.3973 -2.4552 1 -1.8845 -3.9821 -1.6658 1 0.01 5.1072 1.8113 1 -0.3728 6.0421 0.7984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,30) 1.0893 estimate D2E/DX2 ! ! R3 R(1,46) 0.9432 estimate D2E/DX2 ! ! R4 R(1,47) 0.987 estimate D2E/DX2 ! ! R5 R(2,3) 1.2322 estimate D2E/DX2 ! ! R6 R(2,4) 1.3325 estimate D2E/DX2 ! ! R7 R(4,5) 1.4717 estimate D2E/DX2 ! ! R8 R(4,10) 0.9725 estimate D2E/DX2 ! ! R9 R(5,6) 1.5226 estimate D2E/DX2 ! ! R10 R(5,8) 1.5361 estimate D2E/DX2 ! ! R11 R(5,31) 1.0868 estimate D2E/DX2 ! ! R12 R(6,7) 1.2395 estimate D2E/DX2 ! ! R13 R(6,11) 1.3335 estimate D2E/DX2 ! ! R14 R(8,9) 1.4293 estimate D2E/DX2 ! ! R15 R(8,32) 1.0898 estimate D2E/DX2 ! ! R16 R(8,33) 1.0898 estimate D2E/DX2 ! ! R17 R(9,19) 1.585 estimate D2E/DX2 ! ! R18 R(11,12) 1.4475 estimate D2E/DX2 ! ! R19 R(11,13) 0.9777 estimate D2E/DX2 ! ! R20 R(12,34) 1.1091 estimate D2E/DX2 ! ! R21 R(12,35) 1.1095 estimate D2E/DX2 ! ! R22 R(12,45) 0.987 estimate D2E/DX2 ! ! R23 R(14,15) 1.5312 estimate D2E/DX2 ! ! R24 R(14,36) 1.0894 estimate D2E/DX2 ! ! R25 R(14,48) 0.9867 estimate D2E/DX2 ! ! R26 R(14,49) 0.9869 estimate D2E/DX2 ! ! R27 R(15,16) 1.2377 estimate D2E/DX2 ! ! R28 R(15,17) 1.343 estimate D2E/DX2 ! ! R29 R(17,18) 1.0743 estimate D2E/DX2 ! ! R30 R(17,29) 0.9857 estimate D2E/DX2 ! ! R31 R(18,19) 1.8033 estimate D2E/DX2 ! ! R32 R(18,22) 1.5576 estimate D2E/DX2 ! ! R33 R(18,44) 1.1 estimate D2E/DX2 ! ! R34 R(19,20) 1.566 estimate D2E/DX2 ! ! R35 R(19,21) 1.5034 estimate D2E/DX2 ! ! R36 R(22,23) 1.5233 estimate D2E/DX2 ! ! R37 R(22,37) 0.987 estimate D2E/DX2 ! ! R38 R(22,43) 1.1 estimate D2E/DX2 ! ! R39 R(23,24) 1.4054 estimate D2E/DX2 ! ! R40 R(23,25) 1.3891 estimate D2E/DX2 ! ! R41 R(24,26) 1.4129 estimate D2E/DX2 ! ! R42 R(24,38) 0.987 estimate D2E/DX2 ! ! R43 R(25,27) 1.4246 estimate D2E/DX2 ! ! R44 R(25,39) 0.987 estimate D2E/DX2 ! ! R45 R(26,28) 1.4007 estimate D2E/DX2 ! ! R46 R(26,40) 0.987 estimate D2E/DX2 ! ! R47 R(27,28) 1.391 estimate D2E/DX2 ! ! R48 R(27,41) 0.987 estimate D2E/DX2 ! ! R49 R(28,42) 0.9869 estimate D2E/DX2 ! ! A1 A(2,1,30) 103.5852 estimate D2E/DX2 ! ! A2 A(2,1,46) 111.981 estimate D2E/DX2 ! ! A3 A(2,1,47) 130.8577 estimate D2E/DX2 ! ! A4 A(30,1,46) 105.8638 estimate D2E/DX2 ! ! A5 A(30,1,47) 109.4619 estimate D2E/DX2 ! ! A6 A(46,1,47) 92.8927 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4068 estimate D2E/DX2 ! ! A8 A(1,2,4) 117.6354 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.9578 estimate D2E/DX2 ! ! A10 A(2,4,5) 121.0097 estimate D2E/DX2 ! ! A11 A(2,4,10) 118.6889 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.3014 estimate D2E/DX2 ! ! A13 A(4,5,6) 110.8853 estimate D2E/DX2 ! ! A14 A(4,5,8) 111.297 estimate D2E/DX2 ! ! A15 A(4,5,31) 107.0598 estimate D2E/DX2 ! ! A16 A(6,5,8) 107.4833 estimate D2E/DX2 ! ! A17 A(6,5,31) 110.6796 estimate D2E/DX2 ! ! A18 A(8,5,31) 109.4566 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5437 estimate D2E/DX2 ! ! A20 A(5,6,11) 116.0173 estimate D2E/DX2 ! ! A21 A(7,6,11) 124.402 estimate D2E/DX2 ! ! A22 A(5,8,9) 112.225 estimate D2E/DX2 ! ! A23 A(5,8,32) 108.3507 estimate D2E/DX2 ! ! A24 A(5,8,33) 108.3074 estimate D2E/DX2 ! ! A25 A(9,8,32) 108.9635 estimate D2E/DX2 ! ! A26 A(9,8,33) 109.903 estimate D2E/DX2 ! ! A27 A(32,8,33) 109.0316 estimate D2E/DX2 ! ! A28 A(8,9,19) 115.6714 estimate D2E/DX2 ! ! A29 A(6,11,12) 121.5462 estimate D2E/DX2 ! ! A30 A(6,11,13) 118.9272 estimate D2E/DX2 ! ! A31 A(12,11,13) 119.5238 estimate D2E/DX2 ! ! A32 A(11,12,34) 109.3959 estimate D2E/DX2 ! ! A33 A(11,12,35) 109.3525 estimate D2E/DX2 ! ! A34 A(11,12,45) 122.6768 estimate D2E/DX2 ! ! A35 A(34,12,35) 106.2456 estimate D2E/DX2 ! ! A36 A(34,12,45) 103.9608 estimate D2E/DX2 ! ! A37 A(35,12,45) 104.0274 estimate D2E/DX2 ! ! A38 A(15,14,36) 107.1728 estimate D2E/DX2 ! ! A39 A(15,14,48) 116.7387 estimate D2E/DX2 ! ! A40 A(15,14,49) 125.9127 estimate D2E/DX2 ! ! A41 A(36,14,48) 102.2675 estimate D2E/DX2 ! ! A42 A(36,14,49) 109.1291 estimate D2E/DX2 ! ! A43 A(48,14,49) 92.9108 estimate D2E/DX2 ! ! A44 A(14,15,16) 120.0151 estimate D2E/DX2 ! ! A45 A(14,15,17) 116.7371 estimate D2E/DX2 ! ! A46 A(16,15,17) 123.2347 estimate D2E/DX2 ! ! A47 A(15,17,18) 122.9305 estimate D2E/DX2 ! ! A48 A(15,17,29) 119.1924 estimate D2E/DX2 ! ! A49 A(18,17,29) 117.877 estimate D2E/DX2 ! ! A50 A(17,18,19) 115.2367 estimate D2E/DX2 ! ! A51 A(17,18,22) 122.6822 estimate D2E/DX2 ! ! A52 A(17,18,44) 115.9597 estimate D2E/DX2 ! ! A53 A(19,18,22) 103.1969 estimate D2E/DX2 ! ! A54 A(19,18,44) 105.8872 estimate D2E/DX2 ! ! A55 A(22,18,44) 90.209 estimate D2E/DX2 ! ! A56 A(9,19,18) 98.3585 estimate D2E/DX2 ! ! A57 A(9,19,20) 115.2905 estimate D2E/DX2 ! ! A58 A(9,19,21) 116.3475 estimate D2E/DX2 ! ! A59 A(18,19,20) 119.1225 estimate D2E/DX2 ! ! A60 A(18,19,21) 108.9383 estimate D2E/DX2 ! ! A61 A(20,19,21) 99.6268 estimate D2E/DX2 ! ! A62 A(18,22,23) 119.8881 estimate D2E/DX2 ! ! A63 A(18,22,37) 97.6733 estimate D2E/DX2 ! ! A64 A(18,22,43) 115.1612 estimate D2E/DX2 ! ! A65 A(23,22,37) 115.7533 estimate D2E/DX2 ! ! A66 A(23,22,43) 98.8229 estimate D2E/DX2 ! ! A67 A(37,22,43) 110.1669 estimate D2E/DX2 ! ! A68 A(22,23,24) 120.766 estimate D2E/DX2 ! ! A69 A(22,23,25) 120.7246 estimate D2E/DX2 ! ! A70 A(24,23,25) 118.5078 estimate D2E/DX2 ! ! A71 A(23,24,26) 121.0508 estimate D2E/DX2 ! ! A72 A(23,24,38) 119.2042 estimate D2E/DX2 ! ! A73 A(26,24,38) 119.745 estimate D2E/DX2 ! ! A74 A(23,25,27) 120.884 estimate D2E/DX2 ! ! A75 A(23,25,39) 118.2842 estimate D2E/DX2 ! ! A76 A(27,25,39) 120.8318 estimate D2E/DX2 ! ! A77 A(24,26,28) 119.86 estimate D2E/DX2 ! ! A78 A(24,26,40) 120.4983 estimate D2E/DX2 ! ! A79 A(28,26,40) 119.6417 estimate D2E/DX2 ! ! A80 A(25,27,28) 120.1016 estimate D2E/DX2 ! ! A81 A(25,27,41) 121.1327 estimate D2E/DX2 ! ! A82 A(28,27,41) 118.7658 estimate D2E/DX2 ! ! A83 A(26,28,27) 119.5957 estimate D2E/DX2 ! ! A84 A(26,28,42) 120.5444 estimate D2E/DX2 ! ! A85 A(27,28,42) 119.8599 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 52.7943 estimate D2E/DX2 ! ! D2 D(30,1,2,4) -127.2473 estimate D2E/DX2 ! ! D3 D(46,1,2,3) -60.8343 estimate D2E/DX2 ! ! D4 D(46,1,2,4) 119.1241 estimate D2E/DX2 ! ! D5 D(47,1,2,3) -175.737 estimate D2E/DX2 ! ! D6 D(47,1,2,4) 4.2215 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 179.9762 estimate D2E/DX2 ! ! D8 D(1,2,4,10) -0.0858 estimate D2E/DX2 ! ! D9 D(3,2,4,5) -0.0661 estimate D2E/DX2 ! ! D10 D(3,2,4,10) 179.872 estimate D2E/DX2 ! ! D11 D(2,4,5,6) -50.7081 estimate D2E/DX2 ! ! D12 D(2,4,5,8) -170.3032 estimate D2E/DX2 ! ! D13 D(2,4,5,31) 70.1201 estimate D2E/DX2 ! ! D14 D(10,4,5,6) 129.3549 estimate D2E/DX2 ! ! D15 D(10,4,5,8) 9.7597 estimate D2E/DX2 ! ! D16 D(10,4,5,31) -109.817 estimate D2E/DX2 ! ! D17 D(4,5,6,7) -40.1613 estimate D2E/DX2 ! ! D18 D(4,5,6,11) 141.9558 estimate D2E/DX2 ! ! D19 D(8,5,6,7) 81.6928 estimate D2E/DX2 ! ! D20 D(8,5,6,11) -96.19 estimate D2E/DX2 ! ! D21 D(31,5,6,7) -158.824 estimate D2E/DX2 ! ! D22 D(31,5,6,11) 23.2931 estimate D2E/DX2 ! ! D23 D(4,5,8,9) -72.4183 estimate D2E/DX2 ! ! D24 D(4,5,8,32) 47.9387 estimate D2E/DX2 ! ! D25 D(4,5,8,33) 166.0784 estimate D2E/DX2 ! ! D26 D(6,5,8,9) 165.9844 estimate D2E/DX2 ! ! D27 D(6,5,8,32) -73.6586 estimate D2E/DX2 ! ! D28 D(6,5,8,33) 44.4811 estimate D2E/DX2 ! ! D29 D(31,5,8,9) 45.7234 estimate D2E/DX2 ! ! D30 D(31,5,8,32) 166.0804 estimate D2E/DX2 ! ! D31 D(31,5,8,33) -75.7799 estimate D2E/DX2 ! ! D32 D(5,6,11,12) -179.9109 estimate D2E/DX2 ! ! D33 D(5,6,11,13) 0.7082 estimate D2E/DX2 ! ! D34 D(7,6,11,12) 2.3215 estimate D2E/DX2 ! ! D35 D(7,6,11,13) -177.0594 estimate D2E/DX2 ! ! D36 D(5,8,9,19) 110.0516 estimate D2E/DX2 ! ! D37 D(32,8,9,19) -9.9496 estimate D2E/DX2 ! ! D38 D(33,8,9,19) -129.3634 estimate D2E/DX2 ! ! D39 D(8,9,19,18) -174.78 estimate D2E/DX2 ! ! D40 D(8,9,19,20) -46.939 estimate D2E/DX2 ! ! D41 D(8,9,19,21) 69.1909 estimate D2E/DX2 ! ! D42 D(6,11,12,34) -149.0019 estimate D2E/DX2 ! ! D43 D(6,11,12,35) -33.0251 estimate D2E/DX2 ! ! D44 D(6,11,12,45) 89.0133 estimate D2E/DX2 ! ! D45 D(13,11,12,34) 30.3754 estimate D2E/DX2 ! ! D46 D(13,11,12,35) 146.3522 estimate D2E/DX2 ! ! D47 D(13,11,12,45) -91.6094 estimate D2E/DX2 ! ! D48 D(36,14,15,16) -157.151 estimate D2E/DX2 ! ! D49 D(36,14,15,17) 21.5756 estimate D2E/DX2 ! ! D50 D(48,14,15,16) 88.9763 estimate D2E/DX2 ! ! D51 D(48,14,15,17) -92.2971 estimate D2E/DX2 ! ! D52 D(49,14,15,16) -26.8131 estimate D2E/DX2 ! ! D53 D(49,14,15,17) 151.9135 estimate D2E/DX2 ! ! D54 D(14,15,17,18) -179.5912 estimate D2E/DX2 ! ! D55 D(14,15,17,29) 0.3467 estimate D2E/DX2 ! ! D56 D(16,15,17,18) -0.9095 estimate D2E/DX2 ! ! D57 D(16,15,17,29) 179.0284 estimate D2E/DX2 ! ! D58 D(15,17,18,19) -106.1012 estimate D2E/DX2 ! ! D59 D(15,17,18,22) 126.8672 estimate D2E/DX2 ! ! D60 D(15,17,18,44) 18.3756 estimate D2E/DX2 ! ! D61 D(29,17,18,19) 73.9601 estimate D2E/DX2 ! ! D62 D(29,17,18,22) -53.0715 estimate D2E/DX2 ! ! D63 D(29,17,18,44) -161.5631 estimate D2E/DX2 ! ! D64 D(17,18,19,9) -62.0993 estimate D2E/DX2 ! ! D65 D(17,18,19,20) 172.7215 estimate D2E/DX2 ! ! D66 D(17,18,19,21) 59.5465 estimate D2E/DX2 ! ! D67 D(22,18,19,9) 74.2595 estimate D2E/DX2 ! ! D68 D(22,18,19,20) -50.9197 estimate D2E/DX2 ! ! D69 D(22,18,19,21) -164.0948 estimate D2E/DX2 ! ! D70 D(44,18,19,9) 168.3099 estimate D2E/DX2 ! ! D71 D(44,18,19,20) 43.1307 estimate D2E/DX2 ! ! D72 D(44,18,19,21) -70.0444 estimate D2E/DX2 ! ! D73 D(17,18,22,23) -62.3726 estimate D2E/DX2 ! ! D74 D(17,18,22,37) 63.2974 estimate D2E/DX2 ! ! D75 D(17,18,22,43) 179.8889 estimate D2E/DX2 ! ! D76 D(19,18,22,23) 165.5035 estimate D2E/DX2 ! ! D77 D(19,18,22,37) -68.8265 estimate D2E/DX2 ! ! D78 D(19,18,22,43) 47.765 estimate D2E/DX2 ! ! D79 D(44,18,22,23) 59.1223 estimate D2E/DX2 ! ! D80 D(44,18,22,37) -175.2077 estimate D2E/DX2 ! ! D81 D(44,18,22,43) -58.6162 estimate D2E/DX2 ! ! D82 D(18,22,23,24) -41.5382 estimate D2E/DX2 ! ! D83 D(18,22,23,25) 137.9945 estimate D2E/DX2 ! ! D84 D(37,22,23,24) -158.1702 estimate D2E/DX2 ! ! D85 D(37,22,23,25) 21.3624 estimate D2E/DX2 ! ! D86 D(43,22,23,24) 84.2982 estimate D2E/DX2 ! ! D87 D(43,22,23,25) -96.1692 estimate D2E/DX2 ! ! D88 D(22,23,24,26) 179.5498 estimate D2E/DX2 ! ! D89 D(22,23,24,38) -0.4516 estimate D2E/DX2 ! ! D90 D(25,23,24,26) 0.007 estimate D2E/DX2 ! ! D91 D(25,23,24,38) -179.9944 estimate D2E/DX2 ! ! D92 D(22,23,25,27) -179.4615 estimate D2E/DX2 ! ! D93 D(22,23,25,39) 0.543 estimate D2E/DX2 ! ! D94 D(24,23,25,27) 0.0815 estimate D2E/DX2 ! ! D95 D(24,23,25,39) -179.914 estimate D2E/DX2 ! ! D96 D(23,24,26,28) -0.0911 estimate D2E/DX2 ! ! D97 D(23,24,26,40) 179.9053 estimate D2E/DX2 ! ! D98 D(38,24,26,28) 179.9103 estimate D2E/DX2 ! ! D99 D(38,24,26,40) -0.0933 estimate D2E/DX2 ! ! D100 D(23,25,27,28) -0.0873 estimate D2E/DX2 ! ! D101 D(23,25,27,41) 179.916 estimate D2E/DX2 ! ! D102 D(39,25,27,28) 179.908 estimate D2E/DX2 ! ! D103 D(39,25,27,41) -0.0887 estimate D2E/DX2 ! ! D104 D(24,26,28,27) 0.0853 estimate D2E/DX2 ! ! D105 D(24,26,28,42) -179.9166 estimate D2E/DX2 ! ! D106 D(40,26,28,27) -179.9112 estimate D2E/DX2 ! ! D107 D(40,26,28,42) 0.0869 estimate D2E/DX2 ! ! D108 D(25,27,28,26) 0.0019 estimate D2E/DX2 ! ! D109 D(25,27,28,42) -179.9962 estimate D2E/DX2 ! ! D110 D(41,27,28,26) 179.9986 estimate D2E/DX2 ! ! D111 D(41,27,28,42) 0.0005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 255 maximum allowed number of steps= 294. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979200 -4.350800 -1.529100 2 6 0 0.220800 -3.800800 -0.748100 3 8 0 1.301800 -4.391800 -0.768100 4 7 0 0.045800 -2.673800 -0.059100 5 6 0 1.146800 -2.080800 0.716900 6 6 0 1.790800 -3.118800 1.625900 7 8 0 1.075800 -3.938800 2.219900 8 6 0 0.646800 -0.933800 1.607900 9 8 0 0.315800 0.233200 0.851900 10 1 0 -0.827200 -2.245800 -0.078100 11 7 0 3.115800 -3.041800 1.754900 12 6 0 3.850800 -3.969800 2.587900 13 1 0 3.596800 -2.334800 1.280900 14 6 0 -0.191200 5.073200 0.845900 15 6 0 -1.131200 3.959200 0.376900 16 8 0 -2.354200 4.148200 0.357900 17 7 0 -0.557200 2.813200 -0.024100 18 6 0 -1.121200 1.970200 -0.378100 19 15 0 -1.228200 0.581200 0.766900 20 8 0 -2.167200 -0.622800 0.418900 21 8 0 -1.878200 1.047200 2.039900 22 6 0 -0.836200 1.282200 -1.746100 23 6 0 -0.999200 2.069200 -3.040100 24 6 0 -2.088200 2.939200 -3.220100 25 6 0 -0.069200 1.950200 -4.065100 26 6 0 -2.240200 3.679200 -4.414100 27 6 0 -0.212200 2.693200 -5.272100 28 6 0 -1.294200 3.551200 -5.439100 29 1 0 0.424800 2.732200 0.002900 30 1 0 -1.055200 -5.382600 -1.188200 31 1 0 1.869200 -1.695500 0.002200 32 1 0 -0.241100 -1.274700 2.140000 33 1 0 1.426400 -0.698000 2.332000 34 1 0 4.743600 -3.461800 3.006100 35 1 0 3.224000 -4.260500 3.456000 36 1 0 0.787700 4.871800 0.412400 37 1 0 0.078100 0.967900 -1.547600 38 1 0 -2.755100 3.031700 -2.498400 39 1 0 0.693600 1.337300 -3.935700 40 1 0 -3.008900 4.286800 -4.532400 41 1 0 0.447000 2.612400 -6.002200 42 1 0 -1.389800 4.064200 -6.276800 43 1 0 -1.487300 0.428300 -1.984800 44 1 0 -2.153700 2.180100 -0.694200 45 1 0 4.202000 -4.827500 2.248500 46 1 0 -0.806400 -4.397300 -2.455200 47 1 0 -1.884500 -3.982100 -1.665800 48 1 0 0.010000 5.107200 1.811300 49 1 0 -0.372800 6.042100 0.798400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533773 0.000000 3 O 2.404946 1.232170 0.000000 4 N 2.454354 1.332470 2.243154 0.000000 5 C 3.836312 2.441741 2.751358 1.471743 0.000000 6 C 4.375471 2.926756 2.755156 2.466227 1.522649 7 O 4.295087 3.091778 3.030582 2.802671 2.390861 8 C 4.915337 3.735224 4.246430 2.483483 1.536063 9 O 5.325340 4.340758 4.998722 3.058344 2.462394 10 H 2.561158 1.991288 3.100654 0.972458 2.134462 11 N 5.409913 3.901553 3.388012 3.584818 2.424443 12 C 6.357967 4.932987 4.235354 4.812925 3.792173 13 H 5.735864 4.202782 3.700902 3.810528 2.526878 14 C 9.750556 9.025434 9.717009 7.803282 7.279190 15 C 8.527136 7.956829 8.773239 6.750712 6.464247 16 O 8.813875 8.428550 9.357661 7.243865 7.154462 17 N 7.332531 6.698840 7.478064 5.520145 5.234877 18 C 6.426508 5.936523 6.818950 4.798998 4.770058 19 P 5.445938 4.857649 5.786869 3.591709 3.567824 20 O 4.370816 4.142960 5.258164 3.054907 3.632790 21 O 6.533327 5.973429 6.897825 4.685447 4.548114 22 C 5.638992 5.286789 6.141808 4.390197 4.616105 23 C 6.595447 6.418611 7.225033 5.698634 5.995237 24 C 7.565280 7.541211 8.440851 6.786136 7.153013 25 C 6.852882 6.645343 7.278105 6.119039 6.371432 26 C 8.625210 8.685993 9.538350 8.034453 8.424757 27 C 8.013506 7.926292 8.530852 7.486429 7.778565 28 C 8.822071 8.851701 9.573333 8.336104 8.693345 29 H 7.381540 6.579187 7.219068 5.419624 4.918948 30 H 1.089312 2.079412 2.591065 3.134432 4.402283 31 H 4.184361 2.777132 2.861003 2.070173 1.086791 32 H 4.844531 3.864667 4.533641 2.622181 2.145059 33 H 5.834205 4.535180 4.823930 3.395173 2.144495 34 H 7.355868 5.887670 5.191866 5.664426 4.481581 35 H 6.521217 5.187002 4.642748 4.997449 4.070445 36 H 9.588937 8.768245 9.352655 7.596631 6.968524 37 H 5.422803 4.837361 5.552607 3.934292 3.945206 38 H 7.654716 7.655233 8.634855 6.807933 7.190315 39 H 6.398786 6.065015 6.574662 5.615745 5.790983 40 H 9.367370 9.495323 10.395681 8.819952 9.239660 41 H 8.398144 8.293725 8.785517 7.964001 8.225701 42 H 9.670650 9.747758 10.444828 9.280161 9.649207 43 H 4.827590 4.725708 5.700246 3.960018 4.531363 44 H 6.687986 6.435240 7.425349 5.366703 5.571335 45 H 6.429801 5.087600 4.207240 5.218950 4.384565 46 H 0.943230 2.079698 2.700156 3.072132 4.386728 47 H 0.987013 2.303765 3.335600 2.831818 4.298951 48 H 10.079214 9.270784 9.927389 8.002727 7.359169 49 H 10.667584 9.981318 10.682906 8.767978 8.264220 6 7 8 9 10 6 C 0.000000 7 O 1.239541 0.000000 8 C 2.466432 3.096548 0.000000 9 O 3.743074 4.455851 1.429331 0.000000 10 H 3.243404 3.430519 2.595499 2.883885 0.000000 11 N 1.333490 2.276496 3.249805 4.402390 4.420493 12 C 2.427601 2.799466 4.521428 5.759786 5.653620 13 H 1.998829 3.132088 3.282108 4.188511 4.628885 14 C 8.464372 9.203766 6.112850 4.866486 7.404460 15 C 7.758619 8.405112 5.349588 4.025234 6.229082 16 O 8.461568 8.979505 6.032846 4.764469 6.588252 17 N 6.589706 7.300118 4.260640 2.861102 5.066488 18 C 6.196263 6.818555 3.937415 2.568081 4.236873 19 P 4.852035 5.277312 2.553063 1.585013 2.977710 20 O 4.832456 4.975591 3.070674 2.661863 2.162577 21 O 5.566733 5.798165 3.238304 2.624419 4.053933 22 C 6.135170 6.829622 4.284771 3.029374 3.902447 23 C 7.514719 8.250411 5.773320 4.499754 5.236626 24 C 8.673507 9.322627 6.766826 5.448196 6.192456 25 C 7.844861 8.688646 6.404142 5.222375 5.837564 26 C 9.947028 10.632015 8.116589 6.792555 7.476837 27 C 9.239792 10.088232 7.824795 6.620707 7.193718 28 C 10.194133 10.971658 8.575717 7.292318 7.909717 29 H 6.223687 7.059825 4.008100 2.641530 5.133668 30 H 4.598224 4.270933 5.523296 6.130160 3.335239 31 H 2.160632 3.252702 2.157017 2.618191 2.753153 32 H 2.791706 2.972884 1.089821 2.059879 2.491288 33 H 2.547869 3.261636 1.089816 2.071536 3.644582 34 H 3.277442 3.781322 5.012935 6.156218 6.482651 35 H 2.589750 2.499239 4.596125 5.952504 5.741176 36 H 8.144230 8.998707 5.929086 4.683210 7.314966 37 H 5.450281 6.266192 3.727876 2.520691 3.647858 38 H 8.689287 9.248028 6.645285 5.337278 6.117733 39 H 7.210553 8.116324 5.990959 4.927767 5.480193 40 H 10.761259 11.399071 8.849977 7.515051 8.202162 41 H 9.635370 10.531692 8.398159 7.256479 7.766637 42 H 11.142907 11.929841 9.554906 8.270671 8.863211 43 H 6.030341 6.581835 4.395133 3.366913 3.349932 44 H 7.001449 7.507502 4.779000 3.504180 4.661306 45 H 3.020128 3.250190 5.311376 6.531748 6.113190 46 H 5.003537 5.060579 5.533209 5.799808 3.206242 47 H 5.008833 4.885071 5.139720 5.380417 2.579421 48 H 8.418592 9.117730 6.077875 4.976931 7.637889 49 H 9.449233 10.185159 7.096341 5.849816 8.346497 11 12 13 14 15 11 N 0.000000 12 C 1.447514 0.000000 13 H 0.977694 2.108552 0.000000 14 C 8.809980 10.057245 8.331664 0.000000 15 C 8.303607 9.621740 7.923739 1.531195 0.000000 16 O 9.141587 10.458339 8.848481 2.402569 1.237664 17 N 7.137002 8.500712 6.742451 2.449175 1.342979 18 C 6.900870 8.294669 6.598851 3.462901 2.127498 19 P 5.742178 7.058603 5.661084 4.610821 3.401822 20 O 5.962092 7.219646 6.074346 6.044115 4.697849 21 O 6.460742 7.634922 6.479941 4.525514 3.435596 22 C 6.824389 8.266500 6.472782 4.637475 3.429356 23 C 8.126966 9.574257 7.693470 4.977738 3.907098 24 C 9.359733 10.804576 8.966231 4.968392 3.859360 25 C 8.302812 9.730119 7.770489 5.821163 4.989518 26 C 10.578995 12.026449 10.132709 5.814571 4.925643 27 C 9.661498 11.076242 9.095662 6.564660 5.861614 28 C 10.708379 12.143690 10.184561 6.560055 5.832571 29 H 6.606819 7.958424 6.113048 2.563276 2.016567 30 H 5.615908 6.350100 6.084952 10.686806 9.472304 31 H 2.537418 3.973037 2.242405 7.125474 6.412366 32 H 3.813099 4.920145 4.073247 6.478659 5.594150 33 H 2.946271 4.080181 2.914543 6.175101 5.661559 34 H 2.095623 1.109075 2.358303 10.092816 9.823299 35 H 2.095395 1.109496 2.928884 10.275902 9.798576 36 H 8.357477 9.606731 7.783342 1.089371 2.125153 37 H 6.017626 7.464349 5.593701 4.759711 3.756858 38 H 9.457559 10.887119 9.133951 4.682483 3.429965 39 H 7.578027 8.982794 7.008980 6.132171 5.366822 40 H 11.434617 12.881211 11.012507 6.122415 5.266337 41 H 9.963186 11.344648 9.350913 7.304746 6.708018 42 H 11.632019 13.061085 11.087480 7.292981 6.659551 43 H 6.871352 8.291452 6.644365 5.591765 4.262826 44 H 7.812423 9.200406 7.573215 3.820123 2.314726 45 H 2.147602 0.987007 2.741545 10.922058 10.447584 46 H 5.911512 6.877872 6.131926 10.048189 8.829348 47 H 6.130934 7.140573 6.437491 9.548527 8.234338 48 H 8.720973 9.886697 8.278274 0.986729 2.162809 49 H 9.777651 11.012686 9.282402 0.986915 2.256392 16 17 18 19 20 16 O 0.000000 17 N 2.270982 0.000000 18 C 2.608768 1.074272 0.000000 19 P 3.762798 2.461249 1.803273 0.000000 20 O 4.775053 3.820268 2.907400 1.566027 0.000000 21 O 3.559761 3.020578 2.696609 1.503391 2.345221 22 C 3.865889 2.321010 1.557560 2.638226 3.176131 23 C 4.207692 3.137699 2.666633 4.093878 4.536052 24 C 3.786096 3.546019 3.154523 4.711256 5.092780 25 C 5.441999 4.160841 3.834198 5.154189 5.579264 26 C 4.796347 4.780643 4.523509 6.120826 6.470736 27 C 6.196942 5.260697 5.029935 6.477833 6.870616 28 C 5.923278 5.514530 5.305018 6.880385 7.245728 29 H 3.139096 0.985705 1.765197 2.818316 4.259994 30 H 9.742380 8.293025 7.397586 6.278476 5.145387 31 H 7.218896 5.120204 4.745996 3.919441 4.197243 32 H 6.086782 4.636181 4.200569 2.510804 2.664023 33 H 6.455669 4.670589 4.577576 3.336584 4.071802 34 H 10.737962 8.755354 8.680744 7.551309 7.906496 35 H 10.555604 8.743329 8.508978 7.106012 7.177874 36 H 3.224609 2.497423 3.562032 4.753817 6.238758 37 H 4.434109 2.475841 1.952090 2.685678 3.382133 38 H 3.092853 3.316725 2.879598 4.358734 4.712922 39 H 5.968689 4.363874 4.043585 5.136093 5.566750 40 H 4.935876 5.339204 5.117446 6.707082 7.023390 41 H 7.117322 6.065181 5.873855 7.263111 7.650561 42 H 6.704951 6.430745 6.265113 7.859460 8.210038 43 H 4.480783 3.224466 2.256761 2.768098 2.710138 44 H 2.240654 1.843546 1.100015 2.355386 3.015862 45 H 11.274809 9.284126 9.024645 7.806167 7.848162 46 H 9.128789 7.613387 6.705110 5.945192 4.935492 47 H 8.391529 7.115687 6.137644 5.212722 3.963684 48 H 2.936238 2.992131 3.989217 4.807139 6.285847 49 H 2.776120 3.337110 4.304024 5.527579 6.912654 21 22 23 24 25 21 O 0.000000 22 C 3.933800 0.000000 23 C 5.255809 1.523277 0.000000 24 C 5.593868 2.546729 1.405426 0.000000 25 C 6.431090 2.532247 1.389131 2.401772 0.000000 26 C 6.979440 3.851629 2.453580 1.412919 2.797228 27 C 7.677904 3.848763 2.447564 2.791164 1.424552 28 C 7.908635 4.358483 2.835234 2.434942 2.439611 29 H 3.506052 2.598388 3.424499 4.092157 4.171832 30 H 7.241567 6.691694 7.678671 8.628329 7.938432 31 H 5.071255 4.386620 5.626391 6.893814 5.795813 32 H 2.842769 4.689739 6.212070 7.063951 6.995198 33 H 3.748523 5.066700 6.511558 7.510489 7.083267 34 H 8.069254 8.730585 10.006410 11.243303 10.121989 35 H 7.497297 8.617923 10.004991 11.163577 10.294897 36 H 4.937949 4.492371 4.792425 5.020040 5.414613 37 H 4.086998 0.986981 2.144993 3.372853 2.706366 38 H 5.030245 2.703495 2.074375 0.986997 3.292150 39 H 6.511997 2.671642 2.050207 3.288857 0.987043 40 H 7.414082 4.638072 3.344189 2.094241 3.784165 41 H 8.516559 4.640089 3.340748 3.778110 2.111238 42 H 8.860492 5.345394 3.822149 3.331186 3.332356 43 H 4.090727 1.100025 2.011082 2.862109 2.941910 44 H 2.972317 1.910111 2.616948 2.638313 3.970008 45 H 8.457213 8.869539 10.128487 11.392710 10.200094 46 H 7.141237 5.723673 6.495760 7.486809 6.589841 47 H 6.247088 5.368262 6.268228 7.096600 6.651627 48 H 4.483431 5.291670 5.812401 5.866656 6.671207 49 H 5.362516 5.417183 5.559712 5.359004 6.363132 26 27 28 29 30 26 C 0.000000 27 C 2.412705 0.000000 28 C 1.400687 1.390963 0.000000 29 H 5.244895 5.313465 5.765508 0.000000 30 H 9.691588 9.088863 9.896467 8.334213 0.000000 31 H 8.079497 7.170157 8.194065 4.657340 4.854263 32 H 8.455398 8.407395 9.046606 4.589757 5.349254 33 H 8.838196 8.485728 9.265385 4.265464 6.363617 34 H 12.442938 11.444325 12.528312 8.126308 7.409973 35 H 12.443263 11.676521 12.671211 8.285968 6.413989 36 H 5.821132 6.169249 6.349673 2.208455 10.540916 37 H 4.576296 4.114953 4.868308 2.374238 6.460835 38 H 2.086692 3.778139 3.324429 4.056842 8.683705 39 H 3.784250 2.108294 3.333604 4.186952 7.467537 40 H 0.986951 3.302764 2.074466 5.897120 10.416233 41 H 3.298661 0.986975 2.056746 6.006336 9.452578 42 H 2.083520 2.067802 0.986940 6.670954 10.735355 43 H 4.127555 4.190703 4.660685 3.593749 5.881143 44 H 4.011538 4.998986 5.013256 2.727531 7.658013 45 H 12.579989 11.515447 12.629728 8.744085 6.305331 46 H 8.433441 7.652659 8.504132 7.641196 1.624194 47 H 8.147097 7.769274 8.446115 7.293782 1.696243 48 H 6.771867 7.486743 7.529301 3.013801 10.962096 49 H 6.020020 6.934832 6.779378 3.496344 11.616196 31 32 33 34 35 31 H 0.000000 32 H 3.033254 0.000000 33 H 2.572751 1.774825 0.000000 34 H 4.517234 5.511875 4.369991 0.000000 35 H 4.510371 4.759598 4.145618 1.774688 0.000000 36 H 6.668383 6.467031 5.925831 9.582553 9.929651 37 H 3.564214 4.327764 4.432204 7.881961 7.891062 38 H 7.069906 6.810289 7.397862 11.344407 11.152609 39 H 5.107540 6.679097 6.630498 9.360686 9.611218 40 H 8.952451 9.116574 9.572884 13.303046 13.255939 41 H 7.525522 9.048671 9.020912 11.683584 12.016906 42 H 9.122558 10.033239 10.233326 13.432479 13.613052 43 H 4.441260 4.633271 5.328505 8.880657 8.589732 44 H 5.629296 4.860697 5.500769 9.648627 9.360830 45 H 4.505246 5.689929 4.976314 1.653005 1.654095 46 H 4.527402 5.584448 6.448837 7.842414 7.155776 47 H 4.701173 4.951252 6.142457 8.125827 7.239276 48 H 7.280535 6.395291 5.998138 9.862164 10.039354 49 H 8.095119 7.439946 7.142688 11.017060 11.231357 36 37 38 39 40 36 H 0.000000 37 H 4.425558 0.000000 38 H 4.940664 3.631847 0.000000 39 H 5.604241 2.493656 4.102481 0.000000 40 H 6.261585 5.427126 2.403507 4.771175 0.000000 41 H 6.809410 4.762765 4.765068 2.440720 4.111833 42 H 7.080898 5.840132 4.148061 4.154189 2.390391 43 H 5.537769 1.712539 2.940883 3.064085 4.867603 44 H 4.137831 2.679301 2.083757 4.395993 4.461091 45 H 10.445340 8.062480 11.519606 9.410524 13.455413 46 H 9.832624 5.512844 7.680452 6.109625 9.196704 47 H 9.478983 5.326187 7.116499 6.332066 8.823626 48 H 1.617761 5.331102 5.525124 6.907059 7.073142 49 H 1.692737 5.608434 5.060311 6.758998 6.200607 41 42 43 44 45 41 H 0.000000 42 H 2.357321 0.000000 43 H 4.965009 5.625881 0.000000 44 H 5.926668 5.941279 2.275641 0.000000 45 H 11.727156 13.528167 8.826800 9.907616 0.000000 46 H 7.955383 9.302793 4.896051 6.941075 6.884325 47 H 8.229683 9.287034 4.439725 6.244132 7.285735 48 H 8.213755 8.274337 6.208413 4.418941 10.791769 49 H 7.660488 7.416524 6.364202 4.507161 11.881910 46 47 48 49 46 H 0.000000 47 H 1.399229 0.000000 48 H 10.450122 9.914370 0.000000 49 H 10.943263 10.432742 1.430573 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970984 3.068236 -1.939121 2 6 0 3.274855 2.132551 -0.762423 3 8 0 4.131806 2.435010 0.069680 4 7 0 2.582038 0.997303 -0.680625 5 6 0 2.813653 0.045135 0.417445 6 6 0 4.296387 -0.271602 0.557585 7 8 0 4.987760 -0.423532 -0.459951 8 6 0 2.079802 -1.281364 0.169745 9 8 0 0.666079 -1.157063 0.339806 10 1 0 1.915410 0.807060 -1.362599 11 7 0 4.749891 -0.409037 1.804037 12 6 0 6.139785 -0.708701 2.075503 13 1 0 4.123406 -0.313106 2.548483 14 6 0 -3.524125 -3.404563 1.375963 15 6 0 -3.133368 -2.480744 0.219060 16 8 0 -3.723631 -2.563299 -0.865646 17 7 0 -2.159791 -1.587924 0.461157 18 6 0 -1.812462 -0.888247 -0.276322 19 15 0 -0.196521 -1.258065 -0.986085 20 8 0 0.322221 -0.399585 -2.188732 21 8 0 -0.250664 -2.607962 -1.645653 22 6 0 -1.742907 0.645427 -0.013645 23 6 0 -3.019142 1.424239 0.277993 24 6 0 -4.197785 1.169227 -0.443803 25 6 0 -3.046487 2.396008 1.270264 26 6 0 -5.387401 1.881418 -0.171887 27 6 0 -4.241158 3.118403 1.553552 28 6 0 -5.401723 2.857519 0.832576 29 1 0 -1.739336 -1.564901 1.352393 30 1 0 3.949139 3.244868 -2.384781 31 1 0 2.432204 0.505923 1.324796 32 1 0 2.286847 -1.602643 -0.850854 33 1 0 2.472936 -2.024713 0.862982 34 1 0 6.212580 -1.306517 3.006826 35 1 0 6.543328 -1.348363 1.263734 36 1 0 -3.206853 -2.917857 2.297475 37 1 0 -1.077454 0.624298 0.714954 38 1 0 -4.189956 0.480845 -1.151074 39 1 0 -2.216540 2.573321 1.774251 40 1 0 -6.210141 1.696680 -0.684765 41 1 0 -4.265045 3.808716 2.258546 42 1 0 -6.227388 3.360160 1.031774 43 1 0 -1.366284 1.247238 -0.853902 44 1 0 -2.484052 -0.715608 -1.130251 45 1 0 6.823955 -0.006447 2.189229 46 1 0 2.663598 3.911572 -1.649324 47 1 0 2.290669 3.009458 -2.651800 48 1 0 -3.059092 -4.273349 1.426866 49 1 0 -4.411099 -3.814242 1.515399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749937 0.1016443 0.0864828 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2644.9946167178 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.30766214 A.U. after 15 cycles Convg = 0.8590D-08 -V/T = 1.9996 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.85988 -20.46724 -20.42092 -20.41986 -20.40892 Alpha occ. eigenvalues -- -20.30515 -20.28626 -15.50887 -15.48571 -15.46721 Alpha occ. eigenvalues -- -11.25858 -11.25490 -11.24520 -11.19187 -11.18411 Alpha occ. eigenvalues -- -11.17791 -11.14791 -11.14304 -11.14090 -11.13637 Alpha occ. eigenvalues -- -11.13365 -11.13034 -11.12843 -11.11642 -11.10484 Alpha occ. eigenvalues -- -11.10433 -7.39037 -5.28878 -5.28685 -5.28651 Alpha occ. eigenvalues -- -1.32337 -1.28635 -1.27612 -1.25971 -1.22680 Alpha occ. eigenvalues -- -1.15171 -1.12176 -1.09955 -1.06070 -1.02102 Alpha occ. eigenvalues -- -0.97385 -0.95610 -0.94938 -0.92826 -0.91360 Alpha occ. eigenvalues -- -0.88931 -0.87894 -0.81693 -0.78540 -0.76475 Alpha occ. eigenvalues -- -0.74970 -0.72652 -0.72043 -0.69154 -0.66850 Alpha occ. eigenvalues -- -0.63391 -0.62103 -0.61055 -0.60363 -0.59388 Alpha occ. eigenvalues -- -0.59225 -0.57620 -0.57022 -0.55461 -0.53231 Alpha occ. eigenvalues -- -0.52849 -0.52160 -0.51752 -0.51281 -0.51239 Alpha occ. eigenvalues -- -0.50790 -0.49859 -0.49289 -0.48044 -0.47249 Alpha occ. eigenvalues -- -0.46880 -0.46514 -0.46168 -0.44428 -0.43483 Alpha occ. eigenvalues -- -0.42954 -0.42113 -0.41179 -0.40275 -0.39307 Alpha occ. eigenvalues -- -0.39023 -0.37749 -0.36719 -0.32896 -0.32314 Alpha occ. eigenvalues -- -0.32023 -0.31292 -0.31052 -0.30146 -0.30002 Alpha occ. eigenvalues -- -0.27994 -0.27571 -0.24063 -0.23732 -0.22283 Alpha occ. eigenvalues -- -0.19549 -0.19295 Alpha virt. eigenvalues -- 0.22173 0.23551 0.28343 0.28663 0.29609 Alpha virt. eigenvalues -- 0.30741 0.32046 0.34179 0.34409 0.35590 Alpha virt. eigenvalues -- 0.35746 0.36653 0.37501 0.38174 0.38730 Alpha virt. eigenvalues -- 0.39592 0.40136 0.40398 0.40636 0.41463 Alpha virt. eigenvalues -- 0.41854 0.42333 0.42725 0.43863 0.44425 Alpha virt. eigenvalues -- 0.44486 0.45076 0.45481 0.45689 0.46960 Alpha virt. eigenvalues -- 0.47684 0.48778 0.49552 0.50634 0.51643 Alpha virt. eigenvalues -- 0.52743 0.53513 0.54662 0.55471 0.55784 Alpha virt. eigenvalues -- 0.57244 0.58052 0.58453 0.60296 0.60765 Alpha virt. eigenvalues -- 0.61365 0.62216 0.63987 0.66031 0.68029 Alpha virt. eigenvalues -- 0.69808 0.71443 0.74127 0.74641 0.77217 Alpha virt. eigenvalues -- 0.77703 0.79529 0.80291 0.82033 0.82580 Alpha virt. eigenvalues -- 0.82779 0.83266 0.83773 0.84005 0.84467 Alpha virt. eigenvalues -- 0.85176 0.86231 0.86619 0.87438 0.88300 Alpha virt. eigenvalues -- 0.88731 0.89156 0.90269 0.90697 0.92225 Alpha virt. eigenvalues -- 0.92898 0.92981 0.93216 0.93667 0.93971 Alpha virt. eigenvalues -- 0.94830 0.96121 0.97840 0.98823 0.99785 Alpha virt. eigenvalues -- 1.00537 1.01449 1.02727 1.03746 1.04225 Alpha virt. eigenvalues -- 1.05261 1.06620 1.07110 1.07800 1.09250 Alpha virt. eigenvalues -- 1.10008 1.11171 1.11939 1.13379 1.14481 Alpha virt. eigenvalues -- 1.15104 1.15708 1.17133 1.18272 1.18840 Alpha virt. eigenvalues -- 1.19481 1.19894 1.21311 1.21842 1.22271 Alpha virt. eigenvalues -- 1.22671 1.23242 1.23679 1.24255 1.24335 Alpha virt. eigenvalues -- 1.25359 1.25571 1.26221 1.26757 1.27710 Alpha virt. eigenvalues -- 1.27887 1.28713 1.28923 1.29776 1.30308 Alpha virt. eigenvalues -- 1.30480 1.31150 1.31601 1.31706 1.33050 Alpha virt. eigenvalues -- 1.34210 1.35213 1.35616 1.36087 1.37564 Alpha virt. eigenvalues -- 1.38245 1.38846 1.39964 1.40761 1.41863 Alpha virt. eigenvalues -- 1.42941 1.43864 1.44707 1.44972 1.46110 Alpha virt. eigenvalues -- 1.46468 1.46761 1.47666 1.48979 1.50184 Alpha virt. eigenvalues -- 1.50935 1.51415 1.52592 1.53238 1.56333 Alpha virt. eigenvalues -- 1.56772 1.57197 1.58308 1.59617 1.60184 Alpha virt. eigenvalues -- 1.60659 1.61117 1.62109 1.63735 1.64496 Alpha virt. eigenvalues -- 1.65324 1.66494 1.69326 1.70456 1.71747 Alpha virt. eigenvalues -- 1.72946 1.73059 1.77269 1.77821 1.79193 Alpha virt. eigenvalues -- 1.79874 1.81697 1.83071 1.83636 1.83838 Alpha virt. eigenvalues -- 1.84562 1.85325 1.86088 1.86525 1.87330 Alpha virt. eigenvalues -- 1.87498 1.88200 1.91711 1.92226 1.94167 Alpha virt. eigenvalues -- 1.96332 1.97793 2.00615 2.02778 2.04831 Alpha virt. eigenvalues -- 2.06724 2.07429 2.10578 2.11192 2.12982 Alpha virt. eigenvalues -- 2.14536 2.16021 2.17098 2.18046 2.19189 Alpha virt. eigenvalues -- 2.20295 2.20850 2.21043 2.22037 2.22931 Alpha virt. eigenvalues -- 2.23739 2.24685 2.25451 2.26359 2.26730 Alpha virt. eigenvalues -- 2.27840 2.30285 2.31171 2.32967 2.34304 Alpha virt. eigenvalues -- 2.34812 2.35462 2.36946 2.37480 2.37881 Alpha virt. eigenvalues -- 2.38584 2.39741 2.40236 2.40766 2.42653 Alpha virt. eigenvalues -- 2.43504 2.44667 2.45103 2.47073 2.47530 Alpha virt. eigenvalues -- 2.48344 2.48655 2.51974 2.52010 2.52609 Alpha virt. eigenvalues -- 2.53409 2.53863 2.54309 2.55471 2.55927 Alpha virt. eigenvalues -- 2.56889 2.58640 2.60541 2.61075 2.63015 Alpha virt. eigenvalues -- 2.63408 2.64316 2.66356 2.67718 2.68831 Alpha virt. eigenvalues -- 2.70197 2.70832 2.72545 2.73092 2.74844 Alpha virt. eigenvalues -- 2.75550 2.77408 2.78378 2.79074 2.80090 Alpha virt. eigenvalues -- 2.82352 2.84626 2.85947 2.85975 2.86801 Alpha virt. eigenvalues -- 2.88857 2.90182 2.92316 2.94502 2.95199 Alpha virt. eigenvalues -- 2.99130 2.99435 3.02797 3.03115 3.04817 Alpha virt. eigenvalues -- 3.07183 3.08959 3.09343 3.10677 3.13395 Alpha virt. eigenvalues -- 3.15926 3.16893 3.18070 3.19386 3.19959 Alpha virt. eigenvalues -- 3.21250 3.22816 3.25241 3.25775 3.26965 Alpha virt. eigenvalues -- 3.30818 3.33488 3.35899 3.38067 3.39713 Alpha virt. eigenvalues -- 3.40774 3.42156 3.43989 3.45420 3.46552 Alpha virt. eigenvalues -- 3.49281 3.52064 3.63700 3.69340 3.72880 Alpha virt. eigenvalues -- 3.92952 3.94723 4.13514 4.45747 4.49079 Alpha virt. eigenvalues -- 4.56079 4.58247 4.60530 4.61697 4.63804 Alpha virt. eigenvalues -- 4.64414 4.66328 4.70109 4.75635 4.76211 Alpha virt. eigenvalues -- 4.76930 4.78367 4.84859 4.86719 4.88807 Alpha virt. eigenvalues -- 4.92615 4.98057 5.00037 5.03216 5.06739 Alpha virt. eigenvalues -- 5.17574 5.19956 5.24169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205215 0.385285 -0.065873 -0.098269 0.005496 -0.000136 2 C 0.385285 4.100689 0.565940 0.303588 -0.040081 0.000014 3 O -0.065873 0.565940 8.268642 -0.107769 0.013436 0.006961 4 N -0.098269 0.303588 -0.107769 7.377796 0.214143 -0.042435 5 C 0.005496 -0.040081 0.013436 0.214143 5.129072 0.333329 6 C -0.000136 0.000014 0.006961 -0.042435 0.333329 4.232142 7 O -0.000134 0.004773 -0.004331 -0.001280 -0.079594 0.570060 8 C -0.000055 0.003505 0.000519 -0.041013 0.306314 -0.034431 9 O 0.000000 -0.000023 0.000000 0.003777 -0.040290 0.001886 10 H -0.002479 -0.009176 0.001342 0.263065 -0.018861 0.001200 11 N -0.000014 -0.000002 -0.001956 0.002223 -0.097882 0.241678 12 C 0.000000 -0.000007 -0.000060 -0.000088 0.004663 -0.029918 13 H 0.000000 -0.000060 0.000000 0.000038 0.000088 -0.020573 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000001 0.000037 0.000000 18 C 0.000000 -0.000004 0.000000 -0.000051 -0.000096 -0.000001 19 P -0.000002 -0.000100 -0.000008 -0.002290 -0.003525 0.000249 20 O -0.000149 0.000228 -0.000001 -0.014966 -0.003941 0.000014 21 O 0.000000 0.000000 0.000000 -0.000036 0.000241 -0.000001 22 C -0.000001 0.000010 0.000000 -0.000026 0.000012 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000001 0.000017 0.000000 30 H 0.388935 -0.036019 0.001593 0.001574 -0.000121 0.000022 31 H -0.000159 -0.002527 0.002614 -0.045812 0.403030 -0.060258 32 H -0.000018 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0.000001 0.000000 0.000000 18 C -0.068205 0.001420 -0.000143 0.000000 0.000002 0.000000 19 P -0.015986 0.000055 -0.000042 0.000000 0.000000 0.000000 20 O -0.000892 0.000006 0.000000 0.000000 0.000000 0.000000 21 O -0.000095 0.000001 0.000000 0.000000 0.000000 0.000000 22 C 0.379736 -0.000863 -0.003402 -0.000120 -0.000127 0.000007 23 C -0.042563 -0.032757 -0.033847 0.002534 0.002761 0.000174 24 C 0.003782 0.383828 0.004706 -0.031771 0.000208 0.003359 25 C -0.003997 0.003928 0.390317 0.000300 -0.033339 0.003199 26 C -0.000048 -0.031525 0.000060 0.393494 0.003525 -0.036930 27 C 0.000209 0.000113 -0.038064 0.003345 0.392068 -0.038736 28 C -0.000008 0.002824 0.003053 -0.039412 -0.040412 0.394393 29 H 0.011440 -0.000016 0.000016 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000227 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000017 -0.000011 0.000000 0.000000 0.000000 0.000000 37 H 0.569835 -0.000125 0.002594 0.000002 -0.000006 0.000000 38 H -0.000125 0.446523 -0.000158 -0.001762 0.000014 -0.000133 39 H 0.002594 -0.000158 0.497867 0.000015 -0.001892 -0.000144 40 H 0.000002 -0.001762 0.000015 0.492817 -0.000175 -0.002206 41 H -0.000006 0.000014 -0.001892 -0.000175 0.506659 -0.002525 42 H 0.000000 -0.000133 -0.000144 -0.002206 -0.002525 0.508985 43 H -0.020425 0.000657 0.000425 0.000003 0.000005 0.000000 44 H 0.010687 0.002976 0.000012 0.000005 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000005 0.000000 0.000000 0.385641 0.383969 0.000000 2 C -0.000001 0.000000 0.000003 -0.023679 -0.010371 0.000000 3 O 0.000000 0.000000 0.000061 0.000616 0.002199 0.000000 4 N 0.000018 0.000000 0.000004 0.001296 0.002293 0.000000 5 C 0.000071 0.000002 -0.000083 -0.000165 0.000011 0.000000 6 C 0.000000 0.000000 -0.001475 -0.000008 0.000001 0.000000 7 O 0.000000 0.000000 0.000404 -0.000001 0.000001 0.000000 8 C -0.000089 -0.000027 -0.000006 0.000002 -0.000010 0.000000 9 O -0.000389 0.000526 0.000000 0.000000 0.000000 -0.000003 10 H 0.000188 -0.000008 0.000000 0.000074 0.000888 0.000000 11 N 0.000000 0.000000 -0.027710 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.402093 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000560 0.000000 0.000000 0.000000 14 C 0.000002 0.001252 0.000000 0.000000 0.000000 0.387598 15 C 0.000027 -0.013833 0.000000 0.000000 0.000000 -0.017824 16 O 0.000007 0.010661 0.000000 0.000000 0.000000 0.000040 17 N 0.004978 -0.045460 0.000000 0.000000 0.000000 -0.000084 18 C -0.030577 0.423695 0.000000 0.000000 0.000000 -0.000161 19 P 0.004685 -0.028890 0.000000 -0.000003 0.000050 0.000124 20 O 0.008268 -0.000125 0.000000 0.000001 0.000135 0.000000 21 O -0.000018 -0.002824 0.000000 0.000000 0.000000 0.000025 22 C 0.389212 -0.069764 0.000000 0.000000 -0.000001 -0.000013 23 C -0.044457 -0.009625 0.000000 0.000000 0.000000 0.000001 24 C -0.002319 0.002075 0.000000 0.000000 0.000000 0.000000 25 C -0.002224 -0.000020 0.000000 0.000000 0.000000 0.000000 26 C -0.000139 0.000065 0.000000 0.000000 0.000000 0.000000 27 C -0.000196 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000030 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000010 0.009071 0.000000 0.000000 0.000000 0.000084 30 H 0.000000 0.000000 0.000000 -0.026086 -0.021108 0.000000 31 H -0.000002 0.000000 0.000005 0.000036 -0.000003 0.000000 32 H -0.000005 0.000001 0.000000 0.000001 -0.000001 0.000000 33 H -0.000002 0.000000 0.000005 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.047350 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.039757 0.000000 0.000000 0.000000 36 H 0.000000 -0.000034 0.000000 0.000000 0.000000 -0.032886 37 H -0.020425 0.010687 0.000000 0.000000 0.000000 0.000000 38 H 0.000657 0.002976 0.000000 0.000000 0.000000 0.000000 39 H 0.000425 0.000012 0.000000 0.000000 0.000000 0.000000 40 H 0.000003 0.000005 0.000000 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.468836 -0.003542 0.000000 -0.000001 0.000008 0.000000 44 H -0.003542 0.457071 0.000000 0.000000 0.000000 -0.000026 45 H 0.000000 0.000000 0.519653 0.000000 0.000000 0.000000 46 H -0.000001 0.000000 0.000000 0.527424 -0.058701 0.000000 47 H 0.000008 0.000000 0.000000 -0.058701 0.487844 0.000000 48 H 0.000000 -0.000026 0.000000 0.000000 0.000000 0.502296 49 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.051715 49 1 C 0.000000 2 C 0.000000 3 O 0.000000 4 N 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 C 0.000000 9 O 0.000000 10 H 0.000000 11 N 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.394482 15 C -0.010529 16 O 0.000421 17 N 0.001540 18 C -0.000042 19 P 0.000015 20 O 0.000000 21 O 0.000000 22 C 0.000013 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C 0.000000 29 H -0.000057 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H -0.022774 37 H 0.000000 38 H 0.000001 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H -0.000004 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H -0.051715 49 H 0.479725 Mulliken atomic charges: 1 1 C -0.587261 2 C 0.758288 3 O -0.683921 4 N -0.818424 5 C -0.016268 6 C 0.799102 7 O -0.655578 8 C -0.017766 9 O -0.778389 10 H 0.463859 11 N -0.784701 12 C -0.269327 13 H 0.383809 14 C -0.589552 15 C 0.743235 16 O -0.626051 17 N -0.522809 18 C -0.366816 19 P 1.415361 20 O -0.872994 21 O -0.792461 22 C -0.395841 23 C 0.023149 24 C -0.223538 25 C -0.222645 26 C -0.187813 27 C -0.187342 28 C -0.208148 29 H 0.375230 30 H 0.180293 31 H 0.182692 32 H 0.253099 33 H 0.165027 34 H 0.133300 35 H 0.201211 36 H 0.137274 37 H 0.160972 38 H 0.221969 39 H 0.178593 40 H 0.182936 41 H 0.173235 42 H 0.170556 43 H 0.226953 44 H 0.256085 45 H 0.193594 46 H 0.193553 47 H 0.212797 48 H 0.212543 49 H 0.208930 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000618 2 C 0.758288 3 O -0.683921 4 N -0.354565 5 C 0.166424 6 C 0.799102 7 O -0.655578 8 C 0.400360 9 O -0.778389 10 H 0.000000 11 N -0.400892 12 C 0.258777 13 H 0.000000 14 C -0.030804 15 C 0.743235 16 O -0.626051 17 N -0.147578 18 C -0.110731 19 P 1.415361 20 O -0.872994 21 O -0.792461 22 C -0.007916 23 C 0.023149 24 C -0.001568 25 C -0.044052 26 C -0.004877 27 C -0.014107 28 C -0.037592 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 Sum of Mulliken charges= -1.00000 Entering OneElI... OneElI was handed117666316 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 117120931 working-precision words and 7584 shell-pairs Electronic moments (au): -204.00000000 -0.95363154 1.74385991 5.05361753 -8814.79543228 -2779.04646969 -1112.12817424 -12.72046411 3.71441014 -21.22136419 -6612.91343200 -1281.42377981 -42.34122715 7240.99415201 -7907.59503523 -8565.92137537 -1882.52300765 -65.35015710 -330.11193585 3507.41574977 ***************-81005.74151038-15923.99342277 68488.37175164 -42999.69644509-14121.65330138 2075.45463068 -3222.36928595 1730.06553234***************-54287.12812690-18343.16428524 4920.23541069 23348.22618109 133.65904542 Electronic spatial extent (au): = 12705.9701 Nuclear moments (au): 203.00000000 0.00000000 0.00000000 0.00000000 8658.81355002 2640.41806803 983.75275921 0.00000000 0.00000000 0.00000000 6517.46344516 1286.00518505 115.83753713 -7243.90518822 7834.59561582 8680.95371082 1947.15496552 107.20629276 401.57059610 -3504.00548113 665237.06549078 70933.57509326 11986.76895868-69612.42660651 44057.50906300 14222.27262380 -2580.29094996 3462.99292893 -1923.34499502121497.10815612 48740.33418670 16052.42577155 -5434.48270268-23892.03936831 -56.58367482 Total moments (au): -1.00000000 -0.95363154 1.74385991 5.05361753 -155.98188225 -138.62840167 -128.37541503 -12.72046411 3.71441014 -21.22136419 -95.44998683 4.58140524 73.49630998 -2.91103621 -72.99941941 115.03233545 64.63195787 41.85613566 71.45866025 3.41026863 -33217.55962456-10072.16641712 -3937.22446409 -1124.05485487 1057.81261791 100.61932241 -504.83631928 240.62364298 -193.27946268 -7387.22840248 -5546.79394020 -2290.73851369 -514.24729200 -543.81318722 77.07537060 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4239 Y= 4.4324 Z= 12.8450 Tot= 13.8028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -209.8010 YY= -186.4599 ZZ= -172.6693 XY= -17.1095 XZ= 4.9960 YZ= -28.5435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1576 YY= 3.1835 ZZ= 16.9741 XY= -17.1095 XZ= 4.9960 YZ= -28.5435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.9376 YYY= 3.2609 ZZZ= 52.3118 XYY= -2.0720 XXY= -51.9582 XXZ= 81.8756 XZZ= 46.0025 YZZ= 29.7916 YYZ= 50.8615 XYZ= 2.4273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12511.3247 YYYY= -3793.6605 ZZZZ= -1482.9474 XXXY= -423.3729 XXXZ= 398.4229 YYYX= 37.8981 YYYZ= -190.1455 ZZZX= 90.6304 ZZZY= -72.7983 XXYY= -2782.3842 XXZZ= -2089.1884 YYZZ= -862.8019 XXYZ= -193.6902 YYXZ= -204.8261 ZZXY= 29.0303 N-N= 2.644994616718D+03 E-N=-9.017633354385D+03 KE= 1.572959619860D+03 Entering OneElI... OneElI was handed117277451 working-precision words. Calculate electrostatic properties NBasis = 440 MinDer = 0 MaxDer = 0 NGrid = 49 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 116799084 working-precision words and 6520 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.018771 0.032665 -0.013894 2 Atom -0.110370 0.061294 0.049075 3 Atom -0.683831 0.989855 -0.306024 4 Atom 0.299346 -0.255763 -0.043582 5 Atom 0.082918 -0.015744 -0.067174 6 Atom 0.305847 -0.521598 0.215751 7 Atom 0.755869 -0.535098 -0.220771 8 Atom -0.413938 0.113993 0.299945 9 Atom -1.556698 1.300644 0.256054 10 Atom -0.068531 0.181019 -0.112488 11 Atom -0.532547 0.988474 -0.455927 12 Atom -0.204400 0.131723 0.072678 13 Atom -0.079057 0.284580 -0.205523 14 Atom 0.117484 0.001094 -0.118578 15 Atom -0.141063 -0.112300 0.253363 16 Atom -0.016574 0.539548 -0.522975 17 Atom 0.114625 0.174788 -0.289412 18 Atom 0.085879 -0.141744 0.055865 19 Atom -0.158712 0.357166 -0.198454 20 Atom 0.199539 0.667301 -0.866840 21 Atom 0.318889 -0.228650 -0.090239 22 Atom -0.048803 -0.029845 0.078649 23 Atom 0.142562 -0.075229 -0.067332 24 Atom 0.103801 -0.060947 -0.042854 25 Atom 0.117300 -0.059065 -0.058235 26 Atom 0.153290 -0.088703 -0.064587 27 Atom 0.141583 -0.083991 -0.057592 28 Atom 0.131731 -0.074734 -0.056997 29 Atom 0.121895 0.221991 -0.343886 30 Atom -0.213109 0.141708 0.071401 31 Atom 0.101073 0.076781 -0.177854 32 Atom 0.104625 0.111573 -0.216199 33 Atom 0.081462 -0.054304 -0.027158 34 Atom 0.121127 0.026197 -0.147325 35 Atom 0.065982 0.001370 -0.067352 36 Atom 0.123317 0.057621 -0.180938 37 Atom -0.084908 0.266112 -0.181204 38 Atom 0.254944 -0.114335 -0.140610 39 Atom -0.304306 0.245803 0.058502 40 Atom -0.298413 0.244846 0.053566 41 Atom 0.263849 -0.122217 -0.141632 42 Atom -0.304353 0.064223 0.240130 43 Atom 0.084195 0.019052 -0.103247 44 Atom -0.008562 0.127860 -0.119298 45 Atom -0.111221 -0.161233 0.272454 46 Atom 0.253808 -0.486124 0.232316 47 Atom -0.112072 0.264519 -0.152446 48 Atom 0.078393 -0.351091 0.272698 49 Atom -0.411207 0.153185 0.258023 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013962 0.033167 0.146358 2 Atom 0.244111 0.360380 -0.198917 3 Atom 0.241876 -0.447951 -0.915877 4 Atom -0.371600 -0.416568 0.484075 5 Atom 0.064903 -0.040636 0.176167 6 Atom -0.200425 -0.069088 0.004877 7 Atom -0.337292 1.221724 -0.294220 8 Atom 0.018167 0.035346 0.005946 9 Atom 0.173550 -0.346404 -0.076815 10 Atom -0.108657 -0.346534 -0.058395 11 Atom 0.250460 -0.015992 0.035525 12 Atom 0.160939 -0.076074 0.073350 13 Atom 0.061099 0.337606 -0.049853 14 Atom -0.064118 -0.003861 0.022898 15 Atom 0.295060 0.179877 -0.171475 16 Atom 0.986157 -0.698497 -0.744838 17 Atom -0.610218 -0.392956 0.157875 18 Atom 0.027028 0.027739 0.047086 19 Atom -0.000140 -0.600923 0.150223 20 Atom -0.156638 0.464984 0.607902 21 Atom 0.057493 -0.150148 -0.840876 22 Atom 0.083299 0.053438 0.008528 23 Atom -0.106524 0.127220 0.290161 24 Atom -0.086539 0.097167 0.268775 25 Atom -0.071423 0.103168 0.232870 26 Atom -0.095479 0.104191 0.260954 27 Atom -0.088571 0.103422 0.257098 28 Atom -0.087830 0.087218 0.228116 29 Atom -0.042020 -0.255258 0.019924 30 Atom -0.064926 0.171015 0.043107 31 Atom 0.071861 0.127204 -0.153158 32 Atom 0.026598 0.079540 -0.120948 33 Atom 0.102661 -0.102947 0.198607 34 Atom 0.015818 -0.019728 0.190968 35 Atom 0.087698 0.100559 -0.172429 36 Atom -0.070902 -0.107633 -0.168770 37 Atom 0.005416 -0.403850 -0.003514 38 Atom 0.010172 -0.002250 -0.408714 39 Atom -0.118027 -0.352242 -0.087631 40 Atom -0.122356 -0.354525 -0.089209 41 Atom 0.016461 0.008467 -0.416044 42 Atom 0.349885 0.132053 -0.095805 43 Atom -0.075215 0.114439 0.172021 44 Atom 0.027259 -0.186017 0.054773 45 Atom -0.396235 -0.068062 -0.065555 46 Atom 0.298214 0.105227 -0.297558 47 Atom -0.056037 -0.407098 -0.050403 48 Atom 0.350722 -0.010881 0.032061 49 Atom -0.294818 0.094918 0.045792 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1410 -18.922 -6.752 -6.312 -0.1348 -0.6322 0.7630 1 C(13) Bbb -0.0223 -2.989 -1.067 -0.997 0.9753 -0.2204 -0.0103 Bcc 0.1633 21.912 7.819 7.309 0.1747 0.7428 0.6463 Baa -0.5595 -75.075 -26.789 -25.042 0.6947 -0.4524 -0.5593 2 C(13) Bbb 0.2210 29.654 10.581 9.892 0.3635 0.8917 -0.2698 Bcc 0.3385 45.421 16.207 15.151 0.6207 -0.0159 0.7839 Baa -1.0540 76.268 27.214 25.440 0.6864 0.2282 0.6905 3 O(17) Bbb -0.4905 35.492 12.665 11.839 0.7024 -0.4540 -0.5483 Bcc 1.5445 -111.760 -39.879 -37.279 0.1883 0.8613 -0.4719 Baa -0.6465 -24.935 -8.897 -8.317 0.0448 0.7939 -0.6064 4 N(14) Bbb -0.2343 -9.038 -3.225 -3.015 0.7202 0.3950 0.5703 Bcc 0.8809 33.973 12.122 11.332 0.6923 -0.4623 -0.5541 Baa -0.2363 -31.715 -11.317 -10.579 0.2243 -0.6476 0.7282 5 C(13) Bbb 0.0895 12.008 4.285 4.005 0.8822 -0.1825 -0.4340 Bcc 0.1469 19.707 7.032 6.573 0.4139 0.7398 0.5304 Baa -0.5677 -76.185 -27.185 -25.412 0.2246 0.9743 0.0137 6 C(13) Bbb 0.1874 25.150 8.974 8.389 0.3716 -0.0987 0.9232 Bcc 0.3803 51.034 18.210 17.023 0.9008 -0.2023 -0.3842 Baa -1.0548 76.326 27.235 25.460 -0.5395 0.1215 0.8332 7 O(17) Bbb -0.6179 44.708 15.953 14.913 0.2316 0.9728 0.0081 Bcc 1.6727 -121.034 -43.188 -40.373 0.8095 -0.1974 0.5530 Baa -0.4163 -55.861 -19.933 -18.633 0.9982 -0.0336 -0.0490 8 C(13) Bbb 0.1143 15.344 5.475 5.118 0.0318 0.9988 -0.0381 Bcc 0.3019 40.517 14.458 13.515 0.0502 0.0364 0.9981 Baa -1.6290 117.876 42.061 39.319 0.9825 -0.0535 0.1784 9 O(17) Bbb 0.3086 -22.329 -7.968 -7.448 -0.1720 0.1059 0.9794 Bcc 1.3204 -95.547 -34.093 -31.871 0.0713 0.9929 -0.0949 Baa -0.4592 -244.992 -87.419 -81.721 0.6803 0.1803 0.7104 10 H(1) Bbb 0.1823 97.291 34.716 32.453 0.2232 0.8723 -0.4351 Bcc 0.2768 147.702 52.704 49.268 0.6981 -0.4545 -0.5532 Baa -0.5766 -22.236 -7.934 -7.417 0.9714 -0.1595 0.1758 11 N(14) Bbb -0.4528 -17.464 -6.232 -5.825 -0.1770 0.0065 0.9842 Bcc 1.0294 39.700 14.166 13.243 0.1581 0.9872 0.0219 Baa -0.2953 -39.629 -14.141 -13.219 0.8882 -0.3793 0.2592 12 C(13) Bbb 0.0855 11.473 4.094 3.827 -0.3552 -0.2091 0.9111 Bcc 0.2098 28.156 10.047 9.392 0.2913 0.9013 0.3205 Baa -0.4935 -263.290 -93.948 -87.824 -0.6372 0.0990 0.7643 13 H(1) Bbb 0.1988 106.045 37.840 35.373 0.7482 -0.1584 0.6443 Bcc 0.2947 157.245 56.109 52.451 0.1848 0.9824 0.0268 Baa -0.1231 -16.520 -5.895 -5.510 -0.0376 -0.1999 0.9791 14 C(13) Bbb -0.0234 -3.140 -1.120 -1.047 0.4106 0.8902 0.1975 Bcc 0.1465 19.659 7.015 6.558 0.9111 -0.4094 -0.0486 Baa -0.5037 -67.588 -24.117 -22.545 0.6880 -0.6553 -0.3119 15 C(13) Bbb 0.1687 22.642 8.079 7.552 0.6899 0.7239 0.0006 Bcc 0.3349 44.946 16.038 14.992 0.2254 -0.2156 0.9501 Baa -1.0163 73.541 26.241 24.531 0.5154 0.0817 0.8530 16 O(17) Bbb -0.7259 52.526 18.742 17.521 -0.6447 0.6927 0.3232 Bcc 1.7422 -126.067 -44.984 -42.051 0.5645 0.7166 -0.4097 Baa -0.6112 -23.572 -8.411 -7.863 0.6718 0.3958 0.6262 17 N(14) Bbb -0.2734 -10.546 -3.763 -3.518 -0.2864 -0.6408 0.7123 Bcc 0.8846 34.118 12.174 11.380 0.6832 -0.6578 -0.3171 Baa -0.1541 -20.683 -7.380 -6.899 -0.0858 0.9745 -0.2072 18 C(13) Bbb 0.0425 5.707 2.036 1.904 -0.5866 0.1187 0.8011 Bcc 0.1116 14.976 5.344 4.996 0.8053 0.1903 0.5615 Baa -0.7901 -170.797 -60.945 -56.972 0.6864 -0.0943 0.7211 19 P(31) Bbb 0.2873 62.112 22.163 20.718 0.4934 0.7889 -0.3664 Bcc 0.5027 108.686 38.782 36.254 -0.5343 0.6073 0.5880 Baa -1.2451 90.098 32.149 30.053 -0.3216 -0.3107 0.8945 20 O(17) Bbb 0.3661 -26.492 -9.453 -8.837 0.9468 -0.1144 0.3007 Bcc 0.8790 -63.605 -22.696 -21.216 0.0089 0.9436 0.3309 Baa -1.0059 72.783 25.971 24.278 0.0453 0.7321 0.6797 21 O(17) Bbb 0.2680 -19.396 -6.921 -6.470 0.9403 -0.2610 0.2185 Bcc 0.7378 -53.387 -19.050 -17.808 -0.3373 -0.6293 0.7002 Baa -0.1291 -17.321 -6.180 -5.778 0.7619 -0.6249 -0.1703 22 C(13) Bbb 0.0187 2.510 0.896 0.837 0.4693 0.7138 -0.5199 Bcc 0.1104 14.811 5.285 4.940 0.4465 0.3161 0.8371 Baa -0.4108 -55.127 -19.671 -18.388 -0.2862 -0.6771 0.6780 23 C(13) Bbb 0.1851 24.842 8.864 8.286 0.8741 -0.4744 -0.1048 Bcc 0.2257 30.284 10.806 10.102 0.3926 0.5626 0.7276 Baa -0.3574 -47.953 -17.111 -15.995 0.2709 0.6888 -0.6724 24 C(13) Bbb 0.1392 18.678 6.665 6.230 0.9556 -0.2765 0.1018 Bcc 0.2182 29.275 10.446 9.765 0.1159 0.6701 0.7332 Baa -0.3260 -43.742 -15.608 -14.591 -0.2688 -0.6731 0.6890 25 C(13) Bbb 0.1385 18.584 6.631 6.199 0.8217 -0.5334 -0.2005 Bcc 0.1875 25.158 8.977 8.392 0.5025 0.5123 0.6965 Baa -0.3755 -50.387 -17.979 -16.807 0.2577 0.6958 -0.6704 26 C(13) Bbb 0.1781 23.901 8.529 7.973 -0.5596 0.6731 0.4835 Bcc 0.1974 26.486 9.451 8.835 0.7876 0.2506 0.5629 Baa -0.3645 -48.913 -17.453 -16.316 0.2587 0.6958 -0.6700 27 C(13) Bbb 0.1680 22.550 8.046 7.522 0.7810 -0.5588 -0.2787 Bcc 0.1965 26.363 9.407 8.794 0.5684 0.4512 0.6880 Baa -0.3275 -43.948 -15.682 -14.660 0.2602 0.6952 -0.6701 28 C(13) Bbb 0.1614 21.662 7.730 7.226 -0.4460 0.7021 0.5551 Bcc 0.1661 22.286 7.952 7.434 0.8564 0.1544 0.4927 Baa -0.4565 -243.584 -86.917 -81.251 0.4036 -0.0019 0.9149 29 H(1) Bbb 0.1814 96.764 34.528 32.277 0.6027 0.7529 -0.2643 Bcc 0.2752 146.820 52.389 48.974 0.6884 -0.6581 -0.3050 Baa -0.3066 -163.569 -58.365 -54.561 0.8905 0.1696 -0.4222 30 H(1) Bbb 0.1419 75.689 27.008 25.247 -0.4247 0.6430 -0.6374 Bcc 0.1647 87.879 31.357 29.313 0.1634 0.7469 0.6446 Baa -0.3023 -161.318 -57.562 -53.810 -0.3398 0.4069 0.8479 31 H(1) Bbb 0.1405 74.962 26.748 25.005 -0.5793 0.6196 -0.5296 Bcc 0.1619 86.356 30.814 28.805 0.7409 0.6712 -0.0252 Baa -0.2745 -146.485 -52.270 -48.862 -0.2160 0.3054 0.9274 32 H(1) Bbb 0.1232 65.718 23.450 21.921 0.9763 0.0542 0.2095 Bcc 0.1514 80.767 28.820 26.941 0.0137 0.9507 -0.3099 Baa -0.2958 -157.810 -56.311 -52.640 -0.3595 0.6792 -0.6399 33 H(1) Bbb 0.1364 72.760 25.963 24.270 0.9112 0.4033 -0.0838 Bcc 0.1594 85.050 30.348 28.369 -0.2012 0.6132 0.7639 Baa -0.2719 -145.087 -51.771 -48.396 0.0639 -0.5407 0.8388 34 H(1) Bbb 0.1225 65.350 23.319 21.799 0.9932 -0.0474 -0.1062 Bcc 0.1494 79.737 28.452 26.597 0.0971 0.8399 0.5340 Baa -0.2629 -140.271 -50.052 -46.789 -0.3758 0.5906 0.7141 35 H(1) Bbb 0.1195 63.744 22.746 21.263 0.9149 0.1140 0.3872 Bcc 0.1434 76.527 27.307 25.527 0.1473 0.7988 -0.5832 Baa -0.3066 -163.577 -58.368 -54.563 0.2860 0.4482 0.8470 36 H(1) Bbb 0.1380 73.614 26.267 24.555 0.4582 0.7123 -0.5316 Bcc 0.1686 89.963 32.101 30.008 0.8416 -0.5401 0.0016 Baa -0.5398 -287.994 -102.764 -96.065 0.6639 -0.0012 0.7478 37 H(1) Bbb 0.2625 140.042 49.970 46.713 -0.3700 0.8685 0.3299 Bcc 0.2773 147.953 52.793 49.352 0.6499 0.4957 -0.5762 Baa -0.5364 -286.216 -102.129 -95.471 -0.0069 0.6957 0.7183 38 H(1) Bbb 0.2523 134.606 48.031 44.900 0.9567 -0.2044 0.2072 Bcc 0.2842 151.610 54.098 50.572 0.2910 0.6886 -0.6642 Baa -0.5462 -291.415 -103.984 -97.206 0.8380 0.1818 0.5145 39 H(1) Bbb 0.2599 138.694 49.489 46.263 -0.4774 0.7009 0.5299 Bcc 0.2862 152.721 54.495 50.942 0.2643 0.6897 -0.6741 Baa -0.5470 -291.867 -104.145 -97.356 0.8335 0.1873 0.5198 40 H(1) Bbb 0.2624 139.989 49.951 46.695 -0.4882 0.6903 0.5340 Bcc 0.2847 151.879 54.194 50.661 0.2588 0.6989 -0.6668 Baa -0.5485 -292.633 -104.419 -97.612 -0.0216 0.6988 0.7150 41 H(1) Bbb 0.2626 140.132 50.003 46.743 0.9649 -0.1726 0.1979 Bcc 0.2858 152.501 54.416 50.869 0.2617 0.6942 -0.6705 Baa -0.5490 -292.927 -104.524 -97.710 0.8368 -0.5090 -0.2018 42 H(1) Bbb 0.2610 139.241 49.685 46.446 0.4812 0.5079 0.7145 Bcc 0.2880 153.686 54.839 51.264 0.2611 0.6950 -0.6699 Baa -0.2766 -147.577 -52.659 -49.226 -0.3547 -0.5360 0.7661 43 H(1) Bbb 0.1335 71.242 25.421 23.764 0.7971 -0.6016 -0.0518 Bcc 0.1431 76.335 27.238 25.463 0.4886 0.5923 0.6407 Baa -0.2672 -142.562 -50.870 -47.554 0.5876 -0.1508 0.7949 44 H(1) Bbb 0.1223 65.251 23.283 21.765 0.7025 0.5826 -0.4088 Bcc 0.1449 77.311 27.586 25.788 -0.4015 0.7987 0.4483 Baa -0.5442 -290.337 -103.600 -96.846 0.6804 0.7237 0.1148 45 H(1) Bbb 0.2598 138.644 49.471 46.247 0.6989 -0.6880 0.1953 Bcc 0.2843 151.694 54.128 50.600 -0.2204 0.0527 0.9740 Baa -0.6984 -372.623 -132.961 -124.294 -0.3152 0.8930 0.3212 46 H(1) Bbb 0.3393 181.058 64.606 60.395 0.0969 -0.3064 0.9470 Bcc 0.3590 191.564 68.355 63.899 0.9441 0.3296 0.0101 Baa -0.5468 -291.756 -104.106 -97.319 0.6869 0.0922 0.7209 47 H(1) Bbb 0.2673 142.605 50.885 47.568 0.3722 0.8073 -0.4580 Bcc 0.2795 149.151 53.221 49.751 0.6242 -0.5829 -0.5202 Baa -0.5489 -292.889 -104.510 -97.697 -0.4881 0.8718 -0.0405 48 H(1) Bbb 0.2683 143.143 51.077 47.747 -0.6100 -0.3076 0.7303 Bcc 0.2807 149.746 53.433 49.950 0.6242 0.3812 0.6820 Baa -0.5508 -293.893 -104.868 -98.032 0.9117 0.3902 -0.1291 49 H(1) Bbb 0.2694 143.721 51.283 47.940 0.2803 -0.3606 0.8896 Bcc 0.2815 150.172 53.585 50.092 -0.3006 0.8472 0.4381 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jun 21 16:35:36 2006, MaxMem= 117964800 cpu: 2.3 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 8 1.40 8 6 1.50 9 8 1.40 10 1 1.20 11 7 1.50 12 6 1.50 13 1 1.20 14 6 1.50 15 6 1.50 16 8 1.40 17 7 1.50 18 6 1.50 19 15 1.80 20 8 1.40 21 8 1.40 22 6 1.50 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 6 1.50 28 6 1.50 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 1 1.20 37 1 1.20 38 1 1.20 39 1 1.20 40 1 1.20 41 1 1.20 42 1 1.20 43 1 1.20 44 1 1.20 45 1 1.20 46 1 1.20 47 1 1.20 48 1 1.20 49 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 2.970984 3.068236 -1.939121 Atomic Center 2 is at 3.274855 2.132551 -0.762423 Atomic Center 3 is at 4.131806 2.435010 0.069680 Atomic Center 4 is at 2.582038 0.997303 -0.680625 Atomic Center 5 is at 2.813653 0.045135 0.417445 Atomic Center 6 is at 4.296387 -0.271602 0.557585 Atomic Center 7 is at 4.987760 -0.423532 -0.459951 Atomic Center 8 is at 2.079802 -1.281364 0.169745 Atomic Center 9 is at 0.666079 -1.157063 0.339806 Atomic Center 10 is at 1.915410 0.807060 -1.362599 Atomic Center 11 is at 4.749891 -0.409037 1.804037 Atomic Center 12 is at 6.139785 -0.708701 2.075503 Atomic Center 13 is at 4.123406 -0.313106 2.548483 Atomic Center 14 is at -3.524125 -3.404563 1.375963 Atomic Center 15 is at -3.133368 -2.480744 0.219060 Atomic Center 16 is at -3.723631 -2.563299 -0.865646 Atomic Center 17 is at -2.159791 -1.587924 0.461157 Atomic Center 18 is at -1.812462 -0.888247 -0.276322 Atomic Center 19 is at -0.196521 -1.258065 -0.986085 Atomic Center 20 is at 0.322221 -0.399585 -2.188732 Atomic Center 21 is at -0.250664 -2.607962 -1.645653 Atomic Center 22 is at -1.742907 0.645427 -0.013645 Atomic Center 23 is at -3.019142 1.424239 0.277993 Atomic Center 24 is at -4.197785 1.169227 -0.443803 Atomic Center 25 is at -3.046487 2.396008 1.270264 Atomic Center 26 is at -5.387401 1.881418 -0.171887 Atomic Center 27 is at -4.241158 3.118403 1.553552 Atomic Center 28 is at -5.401723 2.857519 0.832576 Atomic Center 29 is at -1.739336 -1.564901 1.352393 Atomic Center 30 is at 3.949139 3.244868 -2.384781 Atomic Center 31 is at 2.432204 0.505923 1.324796 Atomic Center 32 is at 2.286847 -1.602643 -0.850854 Atomic Center 33 is at 2.472936 -2.024713 0.862982 Atomic Center 34 is at 6.212580 -1.306517 3.006826 Atomic Center 35 is at 6.543328 -1.348363 1.263734 Atomic Center 36 is at -3.206853 -2.917857 2.297475 Atomic Center 37 is at -1.077454 0.624298 0.714954 Atomic Center 38 is at -4.189956 0.480845 -1.151074 Atomic Center 39 is at -2.216540 2.573321 1.774251 Atomic Center 40 is at -6.210141 1.696680 -0.684765 Atomic Center 41 is at -4.265045 3.808716 2.258546 Atomic Center 42 is at -6.227388 3.360160 1.031774 Atomic Center 43 is at -1.366284 1.247238 -0.853902 Atomic Center 44 is at -2.484052 -0.715608 -1.130251 Atomic Center 45 is at 6.823955 -0.006447 2.189229 Atomic Center 46 is at 2.663598 3.911572 -1.649324 Atomic Center 47 is at 2.290669 3.009458 -2.651800 Atomic Center 48 is at -3.059092 -4.273349 1.426866 Atomic Center 49 is at -4.411099 -3.814242 1.515399 ESP Fit Center 50 is at 2.712163 1.268094 -2.989121 ESP Fit Center 51 is at 3.726480 1.413931 -2.989121 ESP Fit Center 52 is at 3.495984 2.158909 -3.757774 ESP Fit Center 53 is at 2.083890 3.506997 0.287577 ESP Fit Center 54 is at 1.529870 2.644925 0.287577 ESP Fit Center 55 is at 1.235877 2.635114 -0.762423 ESP Fit Center 56 is at 5.093508 2.132551 -1.812423 ESP Fit Center 57 is at 4.804804 1.149313 -1.812423 ESP Fit Center 58 is at 3.799855 1.223224 -2.581076 ESP Fit Center 59 is at 4.131806 2.435010 2.029680 ESP Fit Center 60 is at 5.111806 2.435010 1.767090 ESP Fit Center 61 is at 4.621806 3.283715 1.767090 ESP Fit Center 62 is at 3.641806 3.283715 1.767090 ESP Fit Center 63 is at 3.151806 2.435010 1.767090 ESP Fit Center 64 is at 3.641806 1.586305 1.767090 ESP Fit Center 65 is at 5.829216 2.435010 1.049680 ESP Fit Center 66 is at 5.505039 3.432722 1.049680 ESP Fit Center 67 is at 4.656335 4.049343 1.049680 ESP Fit Center 68 is at 3.607278 4.049343 1.049680 ESP Fit Center 69 is at 2.758573 3.432722 1.049680 ESP Fit Center 70 is at 5.505039 1.437297 1.049680 ESP Fit Center 71 is at 6.091806 2.435010 0.069680 ESP Fit Center 72 is at 5.829216 3.415010 0.069680 ESP Fit Center 73 is at 5.111806 4.132420 0.069680 ESP Fit Center 74 is at 4.131806 4.395010 0.069680 ESP Fit Center 75 is at 3.151806 4.132420 0.069680 ESP Fit Center 76 is at 5.829216 1.455010 0.069680 ESP Fit Center 77 is at 5.829216 2.435010 -0.910320 ESP Fit Center 78 is at 5.505039 3.432722 -0.910320 ESP Fit Center 79 is at 4.656335 4.049343 -0.910320 ESP Fit Center 80 is at 5.505039 1.437297 -0.910320 ESP Fit Center 81 is at 1.391073 2.371749 0.369375 ESP Fit Center 82 is at 0.837053 1.509677 0.369375 ESP Fit Center 83 is at 1.010165 2.389860 -0.680625 ESP Fit Center 84 is at 0.543060 1.499866 -0.680625 ESP Fit Center 85 is at 3.632038 0.997303 -2.499278 ESP Fit Center 86 is at 3.107038 0.087976 -2.499278 ESP Fit Center 87 is at 4.549514 -2.356291 0.557585 ESP Fit Center 88 is at 6.947760 -0.423532 -0.459951 ESP Fit Center 89 is at 6.685170 0.556468 -0.459951 ESP Fit Center 90 is at 5.967760 1.273878 -0.459951 ESP Fit Center 91 is at 4.007760 -2.120942 -0.459951 ESP Fit Center 92 is at 4.987760 -2.383532 -0.459951 ESP Fit Center 93 is at 5.967760 -2.120942 -0.459951 ESP Fit Center 94 is at 6.685170 -1.403532 -0.459951 ESP Fit Center 95 is at 6.685170 -0.423532 -1.439951 ESP Fit Center 96 is at 6.360993 0.574180 -1.439951 ESP Fit Center 97 is at 5.512288 1.190801 -1.439951 ESP Fit Center 98 is at 4.463231 -2.037865 -1.439951 ESP Fit Center 99 is at 5.512288 -2.037865 -1.439951 ESP Fit Center 100 is at 6.360993 -1.421245 -1.439951 ESP Fit Center 101 is at 5.967760 -0.423532 -2.157361 ESP Fit Center 102 is at 5.477760 0.425173 -2.157361 ESP Fit Center 103 is at 4.497760 0.425173 -2.157361 ESP Fit Center 104 is at 4.007760 -0.423532 -2.157361 ESP Fit Center 105 is at 4.497760 -1.272237 -2.157361 ESP Fit Center 106 is at 5.477760 -1.272237 -2.157361 ESP Fit Center 107 is at 4.987760 -0.423532 -2.419951 ESP Fit Center 108 is at 1.335132 -3.244898 0.169745 ESP Fit Center 109 is at 0.666079 -1.157063 2.299806 ESP Fit Center 110 is at 0.176079 -0.308358 2.037216 ESP Fit Center 111 is at 0.176079 -2.005768 2.037216 ESP Fit Center 112 is at 1.156079 -2.005768 2.037216 ESP Fit Center 113 is at 0.141550 -2.771395 1.319806 ESP Fit Center 114 is at 0.666079 0.802937 0.339806 ESP Fit Center 115 is at 0.413993 1.353531 -0.843451 ESP Fit Center 116 is at 1.116523 1.387485 -2.721748 ESP Fit Center 117 is at 2.220558 -0.132089 -2.721748 ESP Fit Center 118 is at 1.915410 0.807060 -3.042599 ESP Fit Center 119 is at 5.274891 0.500290 3.622690 ESP Fit Center 120 is at 5.505386 1.245268 2.854037 ESP Fit Center 121 is at 4.491069 1.391105 2.854037 ESP Fit Center 122 is at 4.491069 -2.209179 2.854037 ESP Fit Center 123 is at 5.003018 1.675652 1.804037 ESP Fit Center 124 is at 4.005220 -2.372571 1.804037 ESP Fit Center 125 is at 5.003018 -2.493726 1.804037 ESP Fit Center 126 is at 6.664785 0.200626 3.894156 ESP Fit Center 127 is at 5.614785 0.200626 3.894156 ESP Fit Center 128 is at 5.880963 1.091441 3.125503 ESP Fit Center 129 is at 5.395114 -2.672235 2.075503 ESP Fit Center 130 is at 7.999242 -1.684620 2.075503 ESP Fit Center 131 is at 4.123406 -0.313106 4.228483 ESP Fit Center 132 is at 5.110885 -0.313106 3.907631 ESP Fit Center 133 is at 4.428554 0.626042 3.907631 ESP Fit Center 134 is at 3.324518 0.267320 3.907631 ESP Fit Center 135 is at 3.324518 -0.893532 3.907631 ESP Fit Center 136 is at 4.428554 -1.252255 3.907631 ESP Fit Center 137 is at 4.400856 1.260395 3.067631 ESP Fit Center 138 is at 3.324518 1.070608 3.067631 ESP Fit Center 139 is at 2.621988 0.233365 3.067631 ESP Fit Center 140 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ESP Fit Center 643 is at 0.012568 -4.775878 -2.144100 ESP Fit Center 644 is at 0.989897 -4.405226 -2.144100 ESP Fit Center 645 is at 1.683029 -3.622843 -2.144100 ESP Fit Center 646 is at 1.500638 -2.607962 -3.042271 ESP Fit Center 647 is at -2.001967 -2.607962 -3.042271 ESP Fit Center 648 is at -1.667498 -3.637352 -3.042271 ESP Fit Center 649 is at -0.791847 -4.273550 -3.042271 ESP Fit Center 650 is at 0.290518 -4.273550 -3.042271 ESP Fit Center 651 is at 1.166169 -3.637352 -3.042271 ESP Fit Center 652 is at 0.721235 -2.607962 -3.663824 ESP Fit Center 653 is at -1.222564 -2.607962 -3.663824 ESP Fit Center 654 is at -0.736614 -3.449652 -3.663824 ESP Fit Center 655 is at 0.235285 -3.449652 -3.663824 ESP Fit Center 656 is at -0.250664 -2.607962 -3.885653 ESP Fit Center 657 is at -0.284049 2.474778 0.520406 ESP Fit Center 658 is at -4.247919 0.006153 1.774368 ESP Fit Center 659 is at -2.239659 3.131068 -1.218383 ESP Fit Center 660 is at -3.286181 3.281535 -1.218383 ESP Fit Center 661 is at 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Center 680 is at -5.654440 0.024121 1.324488 ESP Fit Center 681 is at -6.846259 0.052067 0.362163 ESP Fit Center 682 is at -5.908061 -0.399745 0.362163 ESP Fit Center 683 is at -4.607918 3.588247 -1.668263 ESP Fit Center 684 is at -5.654440 3.738714 -1.668263 ESP Fit Center 685 is at -6.616179 3.299503 -1.668263 ESP Fit Center 686 is at -4.866740 2.783228 -2.334213 ESP Fit Center 687 is at -5.908061 2.783228 -2.334213 ESP Fit Center 688 is at -5.387401 1.881418 -2.571887 ESP Fit Center 689 is at -3.199837 3.118403 3.715877 ESP Fit Center 690 is at -4.761819 2.216592 3.715877 ESP Fit Center 691 is at -3.720498 2.216592 3.715877 ESP Fit Center 692 is at -6.041547 3.647045 3.049927 ESP Fit Center 693 is at -5.469936 1.700318 3.049927 ESP Fit Center 694 is at -4.508197 1.261106 3.049927 ESP Fit Center 695 is at -4.761819 0.837240 2.087602 ESP Fit Center 696 is at -2.782300 4.947753 1.019502 ESP Fit Center 697 is at -3.720498 5.399566 1.019502 ESP Fit Center 698 is at -4.761819 5.399566 1.019502 ESP Fit Center 699 is at -3.461676 4.825232 0.057176 ESP Fit Center 700 is at -4.508197 4.975699 0.057176 ESP Fit Center 701 is at -3.720498 4.020213 -0.608774 ESP Fit Center 702 is at -6.443044 2.857519 2.994901 ESP Fit Center 703 is at -5.922384 1.955708 2.994901 ESP Fit Center 704 is at -7.202112 2.328877 2.328952 ESP Fit Center 705 is at -6.630501 1.439434 2.328952 ESP Fit Center 706 is at -5.668762 1.000222 2.328952 ESP Fit Center 707 is at -7.509835 1.842306 1.366626 ESP Fit Center 708 is at -4.881063 5.138681 0.298526 ESP Fit Center 709 is at -5.922384 5.138681 0.298526 ESP Fit Center 710 is at -4.622240 4.564348 -0.663799 ESP Fit Center 711 is at -5.668762 4.714815 -0.663799 ESP Fit Center 712 is at -6.630501 4.275604 -0.663799 ESP Fit Center 713 is at -7.202112 3.386160 -0.663799 ESP Fit Center 714 is at -1.739336 -1.564901 3.272393 ESP Fit Center 715 is at -0.779336 -1.564901 3.015162 ESP Fit Center 716 is at -1.259336 -0.733516 3.015162 ESP Fit Center 717 is at 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Center 736 is at 4.429139 2.413484 -4.047550 ESP Fit Center 737 is at 3.949139 3.244868 -4.304781 ESP Fit Center 738 is at 2.432204 0.505923 3.244796 ESP Fit Center 739 is at 2.912204 1.337307 2.987564 ESP Fit Center 740 is at 1.952204 1.337307 2.987564 ESP Fit Center 741 is at 1.472204 0.505923 2.987564 ESP Fit Center 742 is at 1.952204 -0.325462 2.987564 ESP Fit Center 743 is at 2.946028 2.087310 2.284796 ESP Fit Center 744 is at 1.918381 2.087310 2.284796 ESP Fit Center 745 is at 1.086996 1.483274 2.284796 ESP Fit Center 746 is at 0.769436 0.505923 2.284796 ESP Fit Center 747 is at 1.472204 2.168691 1.324796 ESP Fit Center 748 is at 0.769436 1.465923 1.324796 ESP Fit Center 749 is at 2.286847 -3.522643 -0.850854 ESP Fit Center 750 is at 3.246847 -3.265412 -0.850854 ESP Fit Center 751 is at 3.949616 -2.562643 -0.850854 ESP Fit Center 752 is at 2.800671 -3.184030 -1.810854 ESP Fit Center 753 is at 3.632055 -2.579994 -1.810854 ESP Fit Center 754 is at 3.246847 -1.602643 -2.513622 ESP Fit Center 755 is at 2.766847 -0.771259 -2.513622 ESP Fit Center 756 is at 2.766847 -2.434027 -2.513622 ESP Fit Center 757 is at 2.286847 -1.602643 -2.770854 ESP Fit Center 758 is at 2.472936 -2.024713 2.782982 ESP Fit Center 759 is at 1.512936 -2.024713 2.525750 ESP Fit Center 760 is at 1.992936 -2.856097 2.525750 ESP Fit Center 761 is at 2.952936 -2.856097 2.525750 ESP Fit Center 762 is at 1.127728 -3.002064 1.822982 ESP Fit Center 763 is at 1.959112 -3.606100 1.822982 ESP Fit Center 764 is at 2.986760 -3.606100 1.822982 ESP Fit Center 765 is at 3.818144 -3.002064 1.822982 ESP Fit Center 766 is at 1.512936 -3.687481 0.862982 ESP Fit Center 767 is at 2.472936 -3.944713 0.862982 ESP Fit Center 768 is at 3.432936 -3.687481 0.862982 ESP Fit Center 769 is at 4.135704 -2.984713 0.862982 ESP Fit Center 770 is at 2.986760 -3.606100 -0.097018 ESP Fit Center 771 is at 3.818144 -3.002064 -0.097018 ESP Fit Center 772 is at 6.212580 -1.306517 4.926826 ESP Fit Center 773 is at 7.172580 -1.306517 4.669595 ESP Fit Center 774 is at 6.692580 -0.475132 4.669595 ESP Fit Center 775 is at 5.732580 -0.475132 4.669595 ESP Fit Center 776 is at 5.252580 -1.306517 4.669595 ESP Fit Center 777 is at 5.732580 -2.137901 4.669595 ESP Fit Center 778 is at 6.692580 -2.137901 4.669595 ESP Fit Center 779 is at 7.875349 -1.306517 3.966826 ESP Fit Center 780 is at 4.867372 -2.283868 3.966826 ESP Fit Center 781 is at 5.698756 -2.887904 3.966826 ESP Fit Center 782 is at 6.726404 -2.887904 3.966826 ESP Fit Center 783 is at 7.557788 -2.283868 3.966826 ESP Fit Center 784 is at 5.252580 -2.969286 3.006826 ESP Fit Center 785 is at 6.212580 -3.226517 3.006826 ESP Fit Center 786 is at 7.172580 -2.969286 3.006826 ESP Fit Center 787 is at 7.875349 -2.266517 3.006826 ESP Fit Center 788 is at 7.057152 -2.929750 2.223734 ESP Fit Center 789 is at 8.463328 -1.348363 1.263734 ESP Fit Center 790 is at 5.583328 -3.011131 1.263734 ESP Fit Center 791 is at 6.543328 -3.268363 1.263734 ESP Fit Center 792 is at 7.503328 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Center 886 is at -7.187388 5.022929 1.031774 ESP Fit Center 887 is at -7.890156 4.320160 1.031774 ESP Fit Center 888 is at -8.147388 3.360160 1.031774 ESP Fit Center 889 is at -7.890156 2.400160 1.031774 ESP Fit Center 890 is at -6.741211 4.941547 0.071774 ESP Fit Center 891 is at -7.572596 4.337511 0.071774 ESP Fit Center 892 is at -7.890156 3.360160 0.071774 ESP Fit Center 893 is at 0.296485 2.207238 -0.853902 ESP Fit Center 894 is at -0.406284 2.910007 -0.853902 ESP Fit Center 895 is at -1.366284 3.167238 -0.853902 ESP Fit Center 896 is at -0.021076 2.224589 -1.813902 ESP Fit Center 897 is at -0.852460 2.828625 -1.813902 ESP Fit Center 898 is at -1.880108 2.828625 -1.813902 ESP Fit Center 899 is at -0.886284 2.078623 -2.516671 ESP Fit Center 900 is at -1.846284 2.078623 -2.516671 ESP Fit Center 901 is at -2.326284 1.247238 -2.516671 ESP Fit Center 902 is at -1.366284 1.247238 -2.773902 ESP Fit Center 903 is at -2.004052 0.115776 -2.793020 ESP Fit Center 904 is at -2.964052 0.115776 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4.742956 0.013445 ESP Fit Center 924 is at 2.183598 4.742956 0.013445 ESP Fit Center 925 is at 1.703598 3.911572 0.013445 ESP Fit Center 926 is at 4.008806 4.888922 -0.689324 ESP Fit Center 927 is at 3.177422 5.492959 -0.689324 ESP Fit Center 928 is at 2.149774 5.492959 -0.689324 ESP Fit Center 929 is at 1.318390 4.888922 -0.689324 ESP Fit Center 930 is at 1.000829 3.911572 -0.689324 ESP Fit Center 931 is at 3.623598 5.574340 -1.649324 ESP Fit Center 932 is at 2.663598 5.831572 -1.649324 ESP Fit Center 933 is at 1.703598 5.574340 -1.649324 ESP Fit Center 934 is at 1.000829 4.871572 -1.649324 ESP Fit Center 935 is at 3.177422 5.492959 -2.609324 ESP Fit Center 936 is at 2.149774 5.492959 -2.609324 ESP Fit Center 937 is at 1.318390 4.888922 -2.609324 ESP Fit Center 938 is at 0.627900 3.969458 -2.651800 ESP Fit Center 939 is at 0.370669 3.009458 -2.651800 ESP Fit Center 940 is at 0.627900 2.049458 -2.651800 ESP Fit Center 941 is at 1.776845 4.590845 -3.611800 ESP Fit Center 942 is at 0.945461 3.986808 -3.611800 ESP Fit Center 943 is at 0.627900 3.009458 -3.611800 ESP Fit Center 944 is at 0.945461 2.032107 -3.611800 ESP Fit Center 945 is at 1.776845 1.428070 -3.611800 ESP Fit Center 946 is at 2.770669 3.840842 -4.314568 ESP Fit Center 947 is at 1.810669 3.840842 -4.314568 ESP Fit Center 948 is at 1.330669 3.009458 -4.314568 ESP Fit Center 949 is at 1.810669 2.178073 -4.314568 ESP Fit Center 950 is at 2.770669 2.178073 -4.314568 ESP Fit Center 951 is at 2.290669 3.009458 -4.571800 ESP Fit Center 952 is at -3.539092 -5.104733 3.089635 ESP Fit Center 953 is at -2.579092 -5.104733 3.089635 ESP Fit Center 954 is at -1.396323 -4.273349 2.386866 ESP Fit Center 955 is at -3.572916 -5.854736 2.386866 ESP Fit Center 956 is at -2.545268 -5.854736 2.386866 ESP Fit Center 957 is at -1.713884 -5.250700 2.386866 ESP Fit Center 958 is at -1.139092 -4.273349 1.426866 ESP Fit Center 959 is at -4.019092 -5.936118 1.426866 ESP Fit Center 960 is at -3.059092 -6.193349 1.426866 ESP Fit Center 961 is at -2.099092 -5.936118 1.426866 ESP Fit Center 962 is at -1.396323 -5.233349 1.426866 ESP Fit Center 963 is at -1.396323 -4.273349 0.466866 ESP Fit Center 964 is at -3.572916 -5.854736 0.466866 ESP Fit Center 965 is at -2.545268 -5.854736 0.466866 ESP Fit Center 966 is at -1.713884 -5.250700 0.466866 ESP Fit Center 967 is at -2.579092 -5.104733 -0.235902 ESP Fit Center 968 is at -5.371099 -3.814242 3.178167 ESP Fit Center 969 is at -4.891099 -4.645626 3.178167 ESP Fit Center 970 is at -5.756307 -2.836891 2.475399 ESP Fit Center 971 is at -6.073868 -3.814242 2.475399 ESP Fit Center 972 is at -5.756307 -4.791592 2.475399 ESP Fit Center 973 is at -4.924923 -5.395629 2.475399 ESP Fit Center 974 is at -6.073868 -2.854242 1.515399 ESP Fit Center 975 is at -6.331099 -3.814242 1.515399 ESP Fit Center 976 is at -6.073868 -4.774242 1.515399 ESP Fit Center 977 is at -5.371099 -5.477010 1.515399 ESP Fit Center 978 is at -4.411099 -5.734242 1.515399 ESP Fit Center 979 is at -5.756307 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5.225193 2.435010 2.340122 ESP Fit Center 999 is at 4.678500 3.381911 2.340122 ESP Fit Center 1000 is at 3.585113 3.381911 2.340122 ESP Fit Center 1001 is at 3.038419 2.435010 2.340122 ESP Fit Center 1002 is at 6.102021 2.435010 1.640874 ESP Fit Center 1003 is at 5.789257 3.500189 1.640874 ESP Fit Center 1004 is at 4.950263 4.227181 1.640874 ESP Fit Center 1005 is at 3.851415 4.385171 1.640874 ESP Fit Center 1006 is at 2.841589 3.923999 1.640874 ESP Fit Center 1007 is at 2.241398 2.990084 1.640874 ESP Fit Center 1008 is at 6.588624 2.435010 0.630433 ESP Fit Center 1009 is at 6.345323 3.500983 0.630433 ESP Fit Center 1010 is at 5.663607 4.355828 0.630433 ESP Fit Center 1011 is at 4.678500 4.830231 0.630433 ESP Fit Center 1012 is at 3.585113 4.830231 0.630433 ESP Fit Center 1013 is at 2.600005 4.355828 0.630433 ESP Fit Center 1014 is at 6.588624 2.435010 -0.491073 ESP Fit Center 1015 is at 6.345323 3.500983 -0.491073 ESP Fit Center 1016 is at 5.663607 4.355828 -0.491073 ESP Fit Center 1017 is at 4.678500 4.830231 -0.491073 ESP Fit Center 1018 is at 6.102021 2.435010 -1.501514 ESP Fit Center 1019 is at 1.331786 2.440171 1.228563 ESP Fit Center 1020 is at 3.375143 -0.739356 -2.589813 ESP Fit Center 1021 is at 3.098661 0.102486 -3.175100 ESP Fit Center 1022 is at 6.519561 1.497286 0.100801 ESP Fit Center 1023 is at 7.444578 -0.423532 -1.020704 ESP Fit Center 1024 is at 7.201277 0.642441 -1.020704 ESP Fit Center 1025 is at 6.519561 1.497286 -1.020704 ESP Fit Center 1026 is at 4.441066 -2.818753 -1.020704 ESP Fit Center 1027 is at 5.534453 -2.818753 -1.020704 ESP Fit Center 1028 is at 6.519561 -2.344350 -1.020704 ESP Fit Center 1029 is at 7.201277 -1.489506 -1.020704 ESP Fit Center 1030 is at 6.957975 -0.423532 -2.031146 ESP Fit Center 1031 is at 6.645210 0.641647 -2.031146 ESP Fit Center 1032 is at 5.806217 1.368639 -2.031146 ESP Fit Center 1033 is at 4.707369 -2.373694 -2.031146 ESP Fit Center 1034 is at 5.806217 -2.215703 -2.031146 ESP Fit Center 1035 is at 6.645210 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Center 1054 is at 5.623162 0.186116 4.569977 ESP Fit Center 1055 is at 8.048973 -0.708701 3.984691 ESP Fit Center 1056 is at 5.868079 1.181055 3.984691 ESP Fit Center 1057 is at 8.387229 -1.791013 3.108748 ESP Fit Center 1058 is at 5.106539 -3.203176 2.075503 ESP Fit Center 1059 is at 6.139785 -3.408701 2.075503 ESP Fit Center 1060 is at 8.634259 -1.741946 2.075503 ESP Fit Center 1061 is at 8.634259 -0.708701 1.042257 ESP Fit Center 1062 is at 7.745896 0.323484 0.166314 ESP Fit Center 1063 is at 4.123406 -0.313106 4.708483 ESP Fit Center 1064 is at 4.663406 0.622201 4.419098 ESP Fit Center 1065 is at 3.583406 0.622201 4.419098 ESP Fit Center 1066 is at 3.043406 -0.313106 4.419098 ESP Fit Center 1067 is at 3.583406 -1.248414 4.419098 ESP Fit Center 1068 is at 3.857189 1.538469 3.628483 ESP Fit Center 1069 is at 2.898413 1.100610 3.628483 ESP Fit Center 1070 is at 2.328564 0.213907 3.628483 ESP Fit Center 1071 is at 2.328564 -0.840119 3.628483 ESP Fit Center 1072 is at 2.898413 -1.726822 3.628483 ESP Fit Center 1073 is at -4.040747 -4.299380 3.870438 ESP Fit Center 1074 is at -5.355978 -2.866683 3.285151 ESP Fit Center 1075 is at -3.795831 -5.294319 3.285151 ESP Fit Center 1076 is at -1.918013 -4.436749 3.285151 ESP Fit Center 1077 is at -1.029650 -3.404563 2.409208 ESP Fit Center 1078 is at -5.079404 -1.454305 2.409208 ESP Fit Center 1079 is at -5.771569 -2.322251 2.409208 ESP Fit Center 1080 is at -5.433313 -1.495375 1.375963 ESP Fit Center 1081 is at -6.018600 -2.371318 1.375963 ESP Fit Center 1082 is at -4.774377 -4.847432 -0.533226 ESP Fit Center 1083 is at -3.795831 -5.294319 -0.533226 ESP Fit Center 1084 is at -2.731019 -5.141222 -0.533226 ESP Fit Center 1085 is at -5.380812 -1.398432 1.252305 ESP Fit Center 1086 is at -1.224180 -4.389933 0.219060 ESP Fit Center 1087 is at -2.578296 -4.912677 -0.814186 ESP Fit Center 1088 is at -5.937147 -1.497325 -0.304893 ESP Fit Center 1089 is at -6.180449 -2.563299 -0.304893 ESP Fit Center 1090 is at -5.937147 -3.629273 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is at -5.274404 3.118403 4.048026 ESP Fit Center 1200 is at -4.757781 2.223586 4.048026 ESP Fit Center 1201 is at -3.724536 2.223586 4.048026 ESP Fit Center 1202 is at -6.073011 3.656283 3.462740 ESP Fit Center 1203 is at -6.073011 2.580522 3.462740 ESP Fit Center 1204 is at -5.491411 1.675535 3.462740 ESP Fit Center 1205 is at -4.512864 1.228647 3.462740 ESP Fit Center 1206 is at -4.796231 0.686470 2.586797 ESP Fit Center 1207 is at -2.331970 5.027591 1.553552 ESP Fit Center 1208 is at -3.207913 5.612878 1.553552 ESP Fit Center 1209 is at -5.274404 5.612878 1.553552 ESP Fit Center 1210 is at -2.685879 5.068662 0.520306 ESP Fit Center 1211 is at -3.686086 5.550336 0.520306 ESP Fit Center 1212 is at -4.796231 5.550336 0.520306 ESP Fit Center 1213 is at -3.448053 4.855062 -0.355637 ESP Fit Center 1214 is at -3.724536 4.013220 -0.940923 ESP Fit Center 1215 is at -6.434968 2.857519 3.327051 ESP Fit Center 1216 is at -5.918346 1.962702 3.327051 ESP Fit Center 1217 is at -7.233576 2.319638 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Center 1236 is at -0.165674 -2.576232 2.432393 ESP Fit Center 1237 is at 5.522800 4.256199 -1.304781 ESP Fit Center 1238 is at 6.109139 3.244868 -2.384781 ESP Fit Center 1239 is at 5.861724 4.248670 -2.384781 ESP Fit Center 1240 is at 5.176159 5.022514 -2.384781 ESP Fit Center 1241 is at 5.861724 2.241066 -2.384781 ESP Fit Center 1242 is at 5.819754 3.244868 -3.464781 ESP Fit Center 1243 is at 5.522800 4.256199 -3.464781 ESP Fit Center 1244 is at 4.726221 4.946440 -3.464781 ESP Fit Center 1245 is at 4.726221 1.543297 -3.464781 ESP Fit Center 1246 is at 5.522800 2.233538 -3.464781 ESP Fit Center 1247 is at 5.029139 3.244868 -4.255396 ESP Fit Center 1248 is at 4.489139 4.180176 -4.255396 ESP Fit Center 1249 is at 4.489139 2.309561 -4.255396 ESP Fit Center 1250 is at 3.949139 3.244868 -4.544781 ESP Fit Center 1251 is at 2.972204 1.441230 3.195410 ESP Fit Center 1252 is at 1.892204 1.441230 3.195410 ESP Fit Center 1253 is at 1.352204 0.505923 3.195410 ESP Fit Center 1254 is at 1.892204 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Center 1273 is at 4.046597 -3.036043 1.942982 ESP Fit Center 1274 is at 1.706989 -4.044348 0.862982 ESP Fit Center 1275 is at 2.733295 -4.168964 0.862982 ESP Fit Center 1276 is at 3.699956 -3.802358 0.862982 ESP Fit Center 1277 is at 4.385521 -3.028515 0.862982 ESP Fit Center 1278 is at 3.250017 -3.726284 -0.217018 ESP Fit Center 1279 is at 6.212580 -1.306517 5.166826 ESP Fit Center 1280 is at 7.292580 -1.306517 4.877441 ESP Fit Center 1281 is at 6.752580 -0.371209 4.877441 ESP Fit Center 1282 is at 5.672580 -0.371209 4.877441 ESP Fit Center 1283 is at 5.132580 -1.306517 4.877441 ESP Fit Center 1284 is at 5.672580 -2.241824 4.877441 ESP Fit Center 1285 is at 6.752580 -2.241824 4.877441 ESP Fit Center 1286 is at 8.083195 -1.306517 4.086826 ESP Fit Center 1287 is at 4.417738 -1.833530 4.086826 ESP Fit Center 1288 is at 4.987588 -2.720233 4.086826 ESP Fit Center 1289 is at 5.946364 -3.158092 4.086826 ESP Fit Center 1290 is at 6.989662 -3.008088 4.086826 ESP Fit Center 1291 is at 7.786242 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Fit Center 1310 is at -2.666853 -1.982549 4.168090 ESP Fit Center 1311 is at -3.746853 -1.982549 4.168090 ESP Fit Center 1312 is at -4.286853 -2.917857 4.168090 ESP Fit Center 1313 is at -3.746853 -3.853164 4.168090 ESP Fit Center 1314 is at -2.666853 -3.853164 4.168090 ESP Fit Center 1315 is at -1.336238 -2.917857 3.377475 ESP Fit Center 1316 is at -2.429771 -1.216285 3.377475 ESP Fit Center 1317 is at -3.473069 -1.066282 3.377475 ESP Fit Center 1318 is at -4.431845 -1.504140 3.377475 ESP Fit Center 1319 is at -1.633191 -3.929187 3.377475 ESP Fit Center 1320 is at -1.077454 0.624298 2.874954 ESP Fit Center 1321 is at 0.002546 0.624298 2.585569 ESP Fit Center 1322 is at 0.496208 1.635628 1.794954 ESP Fit Center 1323 is at -5.806739 -0.951500 -1.151074 ESP Fit Center 1324 is at -5.984798 -0.046168 -2.231074 ESP Fit Center 1325 is at -5.414948 -0.932871 -2.231074 ESP Fit Center 1326 is at -3.109956 0.480845 -3.021689 ESP Fit Center 1327 is at -5.269956 0.480845 -3.021689 ESP Fit Center 1328 is at -4.729956 -0.454462 -3.021689 ESP Fit Center 1329 is at -3.649956 -0.454462 -3.021689 ESP Fit Center 1330 is at -4.189956 0.480845 -3.311074 ESP Fit Center 1331 is at -2.216540 2.573321 3.934251 ESP Fit Center 1332 is at -1.136540 2.573321 3.644865 ESP Fit Center 1333 is at -1.676540 3.508629 3.644865 ESP Fit Center 1334 is at -1.676540 1.638014 3.644865 ESP Fit Center 1335 is at -0.345925 2.573321 2.854251 ESP Fit Center 1336 is at -0.642878 3.584652 2.854251 ESP Fit Center 1337 is at -1.439458 4.274892 2.854251 ESP Fit Center 1338 is at -1.439458 0.871750 2.854251 ESP Fit Center 1339 is at -0.642878 1.561991 2.854251 ESP Fit Center 1340 is at -0.056540 2.573321 1.774251 ESP Fit Center 1341 is at -0.303955 3.577123 1.774251 ESP Fit Center 1342 is at -0.989520 4.350966 1.774251 ESP Fit Center 1343 is at -0.642878 3.584652 0.694251 ESP Fit Center 1344 is at -8.004983 2.223693 0.395235 ESP Fit Center 1345 is at -8.004983 1.169667 0.395235 ESP Fit Center 1346 is at -7.826924 3.129025 -0.684765 ESP Fit Center 1347 is at -8.307375 2.213602 -0.684765 ESP Fit Center 1348 is at -8.307375 1.179759 -0.684765 ESP Fit Center 1349 is at -7.826924 0.264335 -0.684765 ESP Fit Center 1350 is at -6.976088 -0.322955 -0.684765 ESP Fit Center 1351 is at -7.435133 3.110397 -1.764765 ESP Fit Center 1352 is at -8.004983 2.223693 -1.764765 ESP Fit Center 1353 is at -8.004983 1.169667 -1.764765 ESP Fit Center 1354 is at -7.435133 0.282964 -1.764765 ESP Fit Center 1355 is at -6.476357 -0.154894 -1.764765 ESP Fit Center 1356 is at -6.750141 2.631988 -2.555380 ESP Fit Center 1357 is at -7.290141 1.696680 -2.555380 ESP Fit Center 1358 is at -6.750141 0.761373 -2.555380 ESP Fit Center 1359 is at -6.210141 1.696680 -2.844765 ESP Fit Center 1360 is at -4.265045 3.808716 4.418546 ESP Fit Center 1361 is at -3.185045 3.808716 4.129161 ESP Fit Center 1362 is at -3.725045 4.744023 4.129161 ESP Fit Center 1363 is at -4.805045 4.744023 4.129161 ESP Fit Center 1364 is at -5.345045 3.808716 4.129161 ESP Fit Center 1365 is at -2.691383 4.820046 3.338546 ESP Fit Center 1366 is at -3.487963 5.510287 3.338546 ESP Fit Center 1367 is at -4.531261 5.660290 3.338546 ESP Fit Center 1368 is at -5.490037 5.222432 3.338546 ESP Fit Center 1369 is at -6.059886 4.335729 3.338546 ESP Fit Center 1370 is at -3.038025 5.586361 2.258546 ESP Fit Center 1371 is at -4.004685 5.952967 2.258546 ESP Fit Center 1372 is at -5.030991 5.828351 2.258546 ESP Fit Center 1373 is at -5.881828 5.241060 2.258546 ESP Fit Center 1374 is at -6.767388 4.295467 2.902389 ESP Fit Center 1375 is at -7.307388 3.360160 2.902389 ESP Fit Center 1376 is at -6.493604 5.211735 2.111774 ESP Fit Center 1377 is at -7.452380 4.773876 2.111774 ESP Fit Center 1378 is at -8.022229 3.887173 2.111774 ESP Fit Center 1379 is at -8.022229 2.833147 2.111774 ESP Fit Center 1380 is at -5.967028 5.504411 1.031774 ESP Fit Center 1381 is at -6.993334 5.379795 1.031774 ESP Fit Center 1382 is at -7.844171 4.792505 1.031774 ESP Fit Center 1383 is at -8.324622 3.877082 1.031774 ESP Fit Center 1384 is at -8.324622 2.843238 1.031774 ESP Fit Center 1385 is at -6.493604 5.211735 -0.048226 ESP Fit Center 1386 is at -7.452380 4.773876 -0.048226 ESP Fit Center 1387 is at -8.022229 3.887173 -0.048226 ESP Fit Center 1388 is at -8.022229 2.833147 -0.048226 ESP Fit Center 1389 is at -0.139264 3.024883 -0.853902 ESP Fit Center 1390 is at -1.105925 3.391490 -0.853902 ESP Fit Center 1391 is at 0.207377 2.258569 -1.933902 ESP Fit Center 1392 is at -0.589203 2.948809 -1.933902 ESP Fit Center 1393 is at -1.632500 3.098813 -1.933902 ESP Fit Center 1394 is at -0.826284 2.182546 -2.724517 ESP Fit Center 1395 is at -1.906284 2.182546 -2.724517 ESP Fit Center 1396 is at -2.446284 1.247238 -2.724517 ESP Fit Center 1397 is at -3.024052 0.219699 -3.000866 ESP Fit Center 1398 is at -3.564052 -0.715608 -3.000866 ESP Fit Center 1399 is at -2.484052 -0.715608 -3.290251 ESP Fit Center 1400 is at 7.903955 -0.006447 4.059844 ESP Fit Center 1401 is at 7.363955 0.928860 4.059844 ESP Fit Center 1402 is at 8.694570 -0.006447 3.269229 ESP Fit Center 1403 is at 8.397617 1.004883 3.269229 ESP Fit Center 1404 is at 7.601037 1.695124 3.269229 ESP Fit Center 1405 is at 6.557739 1.845127 3.269229 ESP Fit Center 1406 is at 8.983955 -0.006447 2.189229 ESP Fit Center 1407 is at 8.736540 0.997355 2.189229 ESP Fit Center 1408 is at 8.050975 1.771198 2.189229 ESP Fit Center 1409 is at 7.084314 2.137804 2.189229 ESP Fit Center 1410 is at 6.058009 2.013188 2.189229 ESP Fit Center 1411 is at 8.694570 -0.006447 1.109229 ESP Fit Center 1412 is at 8.397617 1.004883 1.109229 ESP Fit Center 1413 is at 7.601037 1.695124 1.109229 ESP Fit Center 1414 is at 6.557739 1.845127 1.109229 ESP Fit Center 1415 is at 3.203598 4.846879 0.221291 ESP Fit Center 1416 is at 2.123598 4.846879 0.221291 ESP Fit Center 1417 is at 3.440679 5.613143 -0.569324 ESP Fit Center 1418 is at 2.397382 5.763146 -0.569324 ESP Fit Center 1419 is at 1.438606 5.325288 -0.569324 ESP Fit Center 1420 is at 0.868756 4.438585 -0.569324 ESP Fit Center 1421 is at 3.890618 5.689217 -1.649324 ESP Fit Center 1422 is at 2.923957 6.055823 -1.649324 ESP Fit Center 1423 is at 1.897651 5.931207 -1.649324 ESP Fit Center 1424 is at 1.046815 5.343916 -1.649324 ESP Fit Center 1425 is at 0.566364 4.428493 -1.649324 ESP Fit Center 1426 is at 3.440679 5.613143 -2.729324 ESP Fit Center 1427 is at 2.397382 5.763146 -2.729324 ESP Fit Center 1428 is at 1.438606 5.325288 -2.729324 ESP Fit Center 1429 is at 0.673886 4.441802 -2.651800 ESP Fit Center 1430 is at 0.193435 3.526379 -2.651800 ESP Fit Center 1431 is at 0.193435 2.492536 -2.651800 ESP Fit Center 1432 is at 2.024453 4.861032 -3.731800 ESP Fit Center 1433 is at 1.065677 4.423174 -3.731800 ESP Fit Center 1434 is at 0.495827 3.536471 -3.731800 ESP Fit Center 1435 is at 0.495827 2.482444 -3.731800 ESP Fit Center 1436 is at 1.065677 1.595741 -3.731800 ESP Fit Center 1437 is at 2.024453 1.157883 -3.731800 ESP Fit Center 1438 is at 2.830669 3.944765 -4.522414 ESP Fit Center 1439 is at 1.750669 3.944765 -4.522414 ESP Fit Center 1440 is at 1.210669 3.009458 -4.522414 ESP Fit Center 1441 is at 1.750669 2.074150 -4.522414 ESP Fit Center 1442 is at 2.830669 2.074150 -4.522414 ESP Fit Center 1443 is at 2.290669 3.009458 -4.811800 ESP Fit Center 1444 is at -2.519092 -5.208656 3.297481 ESP Fit Center 1445 is at -1.188477 -4.273349 2.506866 ESP Fit Center 1446 is at -3.325309 -6.124924 2.506866 ESP Fit Center 1447 is at -2.282011 -5.974920 2.506866 ESP Fit Center 1448 is at -1.485431 -5.284680 2.506866 ESP Fit Center 1449 is at -0.899092 -4.273349 1.426866 ESP Fit Center 1450 is at -3.825039 -6.292984 1.426866 ESP Fit Center 1451 is at -2.798733 -6.417600 1.426866 ESP Fit Center 1452 is at -1.832072 -6.050994 1.426866 ESP Fit Center 1453 is at -1.146507 -5.277151 1.426866 ESP Fit Center 1454 is at -3.325309 -6.124924 0.346866 ESP Fit Center 1455 is at -2.282011 -5.974920 0.346866 ESP Fit Center 1456 is at -1.485431 -5.284680 0.346866 ESP Fit Center 1457 is at -2.519092 -5.208656 -0.443749 ESP Fit Center 1458 is at -5.491099 -3.814242 3.386014 ESP Fit Center 1459 is at -4.951099 -4.749549 3.386014 ESP Fit Center 1460 is at -6.205941 -3.287228 2.595399 ESP Fit Center 1461 is at -6.205941 -4.341255 2.595399 ESP Fit Center 1462 is at -5.636091 -5.227958 2.595399 ESP Fit Center 1463 is at -4.677315 -5.665816 2.595399 ESP Fit Center 1464 is at -6.027882 -2.381897 1.515399 ESP Fit Center 1465 is at -6.508333 -3.297320 1.515399 ESP Fit Center 1466 is at -6.508333 -4.331163 1.515399 ESP Fit Center 1467 is at -6.027882 -5.246586 1.515399 ESP Fit Center 1468 is at -5.177046 -5.833877 1.515399 ESP Fit Center 1469 is at -6.205941 -3.287228 0.435399 ESP Fit Center 1470 is at -6.205941 -4.341255 0.435399 ESP Fit Center 1471 is at -5.636091 -5.227958 0.435399 ESP Fit Center 1472 is at -4.677315 -5.665816 0.435399 ESP Fit Center 1473 is at 0.429682 3.608406 -0.439121 ESP Fit Center 1474 is at 4.287884 5.712927 -1.418176 ESP Fit Center 1475 is at 0.066865 3.611110 -1.418176 ESP Fit Center 1476 is at 4.287884 5.712927 -2.460065 ESP Fit Center 1477 is at 0.459083 4.623539 -2.460065 ESP Fit Center 1478 is at 3.773834 5.539153 -3.439121 ESP Fit Center 1479 is at 2.699411 5.652080 -3.439121 ESP Fit Center 1480 is at 1.671946 5.318236 -3.439121 ESP Fit Center 1481 is at 3.773834 0.597319 -3.439121 ESP Fit Center 1482 is at 4.709436 1.137489 -3.439121 ESP Fit Center 1483 is at 3.772055 4.822336 -4.237254 ESP Fit Center 1484 is at 2.696549 4.976971 -4.237254 ESP Fit Center 1485 is at 2.696549 1.159501 -4.237254 ESP Fit Center 1486 is at 3.772055 1.314135 -4.237254 ESP Fit Center 1487 is at 3.484014 3.956830 -4.758198 ESP Fit Center 1488 is at 3.484014 2.179641 -4.758198 ESP Fit Center 1489 is at 2.012046 3.589910 1.535710 ESP Fit Center 1490 is at 1.424604 2.675834 1.535710 ESP Fit Center 1491 is at 1.975817 4.382551 0.737577 ESP Fit Center 1492 is at 1.172967 3.659662 0.737577 ESP Fit Center 1493 is at 4.131806 2.435010 2.869680 ESP Fit Center 1494 is at 5.203320 2.435010 2.656543 ESP Fit Center 1495 is at 4.667563 3.362968 2.656543 ESP Fit Center 1496 is at 3.596049 3.362968 2.656543 ESP Fit Center 1497 is at 3.060293 2.435010 2.656543 ESP Fit Center 1498 is at 6.111705 2.435010 2.049579 ESP Fit Center 1499 is at 5.846449 3.424959 2.049579 ESP Fit Center 1500 is at 5.121756 4.149653 2.049579 ESP Fit Center 1501 is at 4.131806 4.414909 2.049579 ESP Fit Center 1502 is at 3.141857 4.149653 2.049579 ESP Fit Center 1503 is at 2.417163 3.424959 2.049579 ESP Fit Center 1504 is at 6.718669 2.435010 1.141194 ESP Fit Center 1505 is at 6.495023 3.487182 1.141194 ESP Fit Center 1506 is at 5.862755 4.357424 1.141194 ESP Fit Center 1507 is at 4.931191 4.895263 1.141194 ESP Fit Center 1508 is at 3.861405 5.007702 1.141194 ESP Fit Center 1509 is at 2.838375 4.675299 1.141194 ESP Fit Center 1510 is at 6.931806 2.435010 0.069680 ESP Fit Center 1511 is at 6.742728 3.446487 0.069680 ESP Fit Center 1512 is at 6.201031 4.321358 0.069680 ESP Fit Center 1513 is at 5.379874 4.941467 0.069680 ESP Fit Center 1514 is at 4.390158 5.223066 0.069680 ESP Fit Center 1515 is at 6.718669 2.435010 -1.001834 ESP Fit Center 1516 is at 6.495023 3.487182 -1.001834 ESP Fit Center 1517 is at 5.862755 4.357424 -1.001834 ESP Fit Center 1518 is at 0.480150 2.524414 0.819375 ESP Fit Center 1519 is at 3.383109 -0.756798 -2.978758 ESP Fit Center 1520 is at 3.095068 0.108708 -3.499703 ESP Fit Center 1521 is at 4.568986 -3.213422 0.036641 ESP Fit Center 1522 is at 7.598682 0.587945 -0.459951 ESP Fit Center 1523 is at 7.056985 1.462816 -0.459951 ESP Fit Center 1524 is at 5.246111 -3.211588 -0.459951 ESP Fit Center 1525 is at 7.574623 -0.423532 -1.531465 ESP Fit Center 1526 is at 7.350977 0.628640 -1.531465 ESP Fit Center 1527 is at 6.718709 1.498882 -1.531465 ESP Fit Center 1528 is at 4.717359 -2.996224 -1.531465 ESP Fit Center 1529 is at 5.787144 -2.883785 -1.531465 ESP Fit Center 1530 is at 6.718709 -2.345946 -1.531465 ESP Fit Center 1531 is at 7.350977 -1.475704 -1.531465 ESP Fit Center 1532 is at 6.967659 -0.423532 -2.439850 ESP Fit Center 1533 is at 6.702403 0.566417 -2.439850 ESP Fit Center 1534 is at 5.977709 1.291111 -2.439850 ESP Fit Center 1535 is at 4.987760 -2.403431 -2.439850 ESP Fit Center 1536 is at 5.977709 -2.138175 -2.439850 ESP Fit Center 1537 is at 6.702403 -1.413482 -2.439850 ESP Fit Center 1538 is at 6.059273 -0.423532 -3.046814 ESP Fit Center 1539 is at 5.523517 0.504426 -3.046814 ESP Fit Center 1540 is at 4.452003 0.504426 -3.046814 ESP Fit Center 1541 is at 3.916246 -0.423532 -3.046814 ESP Fit Center 1542 is at 4.452003 -1.351490 -3.046814 ESP Fit Center 1543 is at 5.523517 -1.351490 -3.046814 ESP Fit Center 1544 is at 4.987760 -0.423532 -3.259951 ESP Fit Center 1545 is at 1.271286 -4.123004 0.690690 ESP Fit Center 1546 is at 2.352402 -4.223184 -0.351199 ESP Fit Center 1547 is at 3.396702 -3.926055 -0.351199 ESP Fit Center 1548 is at 4.263147 -3.271746 -0.351199 ESP Fit Center 1549 is at 0.666079 -1.157063 3.139806 ESP Fit Center 1550 is at 0.130322 -0.229105 2.926669 ESP Fit Center 1551 is at 0.130322 -2.085021 2.926669 ESP Fit Center 1552 is at 1.201835 -2.085021 2.926669 ESP Fit Center 1553 is at 0.666079 -3.136962 2.319705 ESP Fit Center 1554 is at 4.475456 1.499698 4.102170 ESP Fit Center 1555 is at 5.552740 2.061880 3.304037 ESP Fit Center 1556 is at 4.478318 2.174807 3.304037 ESP Fit Center 1557 is at 3.450852 -2.659037 3.304037 ESP Fit Center 1558 is at 4.478318 -2.992881 3.304037 ESP Fit Center 1559 is at 3.941374 -3.250677 2.324981 ESP Fit Center 1560 is at 6.652815 0.179893 4.894580 ESP Fit Center 1561 is at 5.626755 0.179893 4.894580 ESP Fit Center 1562 is at 7.762027 0.333851 4.373636 ESP Fit Center 1563 is at 6.940856 1.045400 4.373636 ESP Fit Center 1564 is at 5.865350 1.200034 4.373636 ESP Fit Center 1565 is at 8.737861 -0.708701 3.575503 ESP Fit Center 1566 is at 5.868212 1.875143 3.575503 ESP Fit Center 1567 is at 8.513245 -1.765434 3.575503 ESP Fit Center 1568 is at 9.094208 -0.708701 2.596447 ESP Fit Center 1569 is at 5.331268 -3.550341 2.596447 ESP Fit Center 1570 is at 7.456684 -3.353392 2.596447 ESP Fit Center 1571 is at 8.323130 -2.699083 2.596447 ESP Fit Center 1572 is at 8.894702 -1.775962 2.596447 ESP Fit Center 1573 is at 9.094208 -0.708701 1.554558 ESP Fit Center 1574 is at 5.331268 -3.550341 1.554558 ESP Fit Center 1575 is at 8.894702 -1.775962 1.554558 ESP Fit Center 1576 is at 7.762027 0.333851 -0.222631 ESP Fit Center 1577 is at 4.123406 -0.313106 4.948483 ESP Fit Center 1578 is at 4.644066 0.588704 4.710808 ESP Fit Center 1579 is at 3.602745 0.588704 4.710808 ESP Fit Center 1580 is at 3.082085 -0.313106 4.710808 ESP Fit Center 1581 is at 3.602745 -1.214917 4.710808 ESP Fit Center 1582 is at 3.856367 1.544190 4.044858 ESP Fit Center 1583 is at 2.894628 1.104979 4.044858 ESP Fit Center 1584 is at 2.323017 0.215536 4.044858 ESP Fit Center 1585 is at 2.323017 -0.841748 4.044858 ESP Fit Center 1586 is at 2.894628 -1.731191 4.044858 ESP Fit Center 1587 is at -4.037155 -4.293158 4.195041 ESP Fit Center 1588 is at -5.374375 -2.861281 3.674096 ESP Fit Center 1589 is at -4.786934 -4.861923 3.674096 ESP Fit Center 1590 is at -3.798559 -5.313298 3.674096 ESP Fit Center 1591 is at -2.723054 -5.158664 3.674096 ESP Fit Center 1592 is at -1.901883 -4.447115 3.674096 ESP Fit Center 1593 is at -0.926049 -3.404563 2.875963 ESP Fit Center 1594 is at -4.823163 -1.154563 2.875963 ESP Fit Center 1595 is at -5.626013 -1.877453 2.875963 ESP Fit Center 1596 is at -1.150664 -4.461296 2.875963 ESP Fit Center 1597 is at -5.304563 -1.046883 1.896907 ESP Fit Center 1598 is at -6.036026 -1.849260 1.896907 ESP Fit Center 1599 is at -6.036026 -1.849260 0.855018 ESP Fit Center 1600 is at -4.332641 -6.246204 0.855018 ESP Fit Center 1601 is at -4.823163 -5.654563 -0.124037 ESP Fit Center 1602 is at -3.795698 -5.988407 -0.124037 ESP Fit Center 1603 is at -5.235256 -0.953633 1.719060 ESP Fit Center 1604 is 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1622 is at -2.652117 -2.563299 -3.452509 ESP Fit Center 1623 is at -3.187874 -1.635341 -3.452509 ESP Fit Center 1624 is at -4.259387 -1.635341 -3.452509 ESP Fit Center 1625 is at -4.795144 -2.563299 -3.452509 ESP Fit Center 1626 is at -4.259387 -3.491257 -3.452509 ESP Fit Center 1627 is at -3.187874 -3.491257 -3.452509 ESP Fit Center 1628 is at -3.723631 -2.563299 -3.665646 ESP Fit Center 1629 is at -0.421338 -3.518671 1.961157 ESP Fit Center 1630 is at -0.196521 -3.978764 1.371414 ESP Fit Center 1631 is at 0.844646 -3.771663 1.371414 ESP Fit Center 1632 is at -0.196521 -4.532740 0.509409 ESP Fit Center 1633 is at 0.815410 -4.372466 0.509409 ESP Fit Center 1634 is at -2.120345 0.665759 -3.343583 ESP Fit Center 1635 is at 2.317077 -2.299231 -3.343583 ESP Fit Center 1636 is at -2.063988 -0.709727 -4.014598 ESP Fit Center 1637 is at -2.063988 -1.806403 -4.014598 ESP Fit Center 1638 is at 1.440817 -2.310318 -4.014598 ESP Fit Center 1639 is at -1.210758 -1.258065 -4.440259 ESP Fit Center 1640 is at -0.703639 -2.136420 -4.440259 ESP Fit Center 1641 is at 0.310598 -2.136420 -4.440259 ESP Fit Center 1642 is at 0.051820 2.173106 -3.260246 ESP Fit Center 1643 is at -0.971210 1.840704 -3.260246 ESP Fit Center 1644 is at -1.770595 1.120935 -3.260246 ESP Fit Center 1645 is at 2.685438 -1.451757 -3.260246 ESP Fit Center 1646 is at 2.302120 -0.399585 -4.168631 ESP Fit Center 1647 is at 2.036864 0.590364 -4.168631 ESP Fit Center 1648 is at 1.312171 1.315058 -4.168631 ESP Fit Center 1649 is at 0.322221 1.580314 -4.168631 ESP Fit Center 1650 is at -0.667728 1.315058 -4.168631 ESP Fit Center 1651 is at -1.392422 0.590364 -4.168631 ESP Fit Center 1652 is at -1.657678 -0.399585 -4.168631 ESP Fit Center 1653 is at 1.312171 -2.114228 -4.168631 ESP Fit Center 1654 is at 2.036864 -1.389535 -4.168631 ESP Fit Center 1655 is at 1.393735 -0.399585 -4.775595 ESP Fit Center 1656 is at 0.857978 0.528373 -4.775595 ESP Fit Center 1657 is at -0.213536 0.528373 -4.775595 ESP Fit Center 1658 is at -0.749292 -0.399585 -4.775595 ESP Fit Center 1659 is at -0.213536 -1.327543 -4.775595 ESP Fit Center 1660 is at 0.857978 -1.327543 -4.775595 ESP Fit Center 1661 is at 0.322221 -0.399585 -4.988732 ESP Fit Center 1662 is at -0.521065 -5.180654 -0.574140 ESP Fit Center 1663 is at 0.548720 -5.068215 -0.574140 ESP Fit Center 1664 is at 1.480285 -4.530376 -0.574140 ESP Fit Center 1665 is at -1.938041 -4.842411 -1.645653 ESP Fit Center 1666 is at -1.016921 -5.301074 -1.645653 ESP Fit Center 1667 is at 0.007687 -5.396018 -1.645653 ESP Fit Center 1668 is at 0.997403 -5.114420 -1.645653 ESP Fit Center 1669 is at 1.818561 -4.494310 -1.645653 ESP Fit Center 1670 is at -1.544096 -4.848251 -2.717167 ESP Fit Center 1671 is at -0.521065 -5.180654 -2.717167 ESP Fit Center 1672 is at 0.548720 -5.068215 -2.717167 ESP Fit Center 1673 is at 1.480285 -4.530376 -2.717167 ESP Fit Center 1674 is at 2.112552 -3.660134 -2.717167 ESP Fit Center 1675 is at -1.965307 -3.597912 -3.625552 ESP Fit Center 1676 is at -1.240614 -4.322605 -3.625552 ESP Fit Center 1677 is at -0.250664 -4.587861 -3.625552 ESP Fit Center 1678 is at 0.739285 -4.322605 -3.625552 ESP Fit Center 1679 is at 1.463979 -3.597912 -3.625552 ESP Fit Center 1680 is at 0.820849 -2.607962 -4.232516 ESP Fit Center 1681 is at -1.322178 -2.607962 -4.232516 ESP Fit Center 1682 is at -0.786421 -3.535920 -4.232516 ESP Fit Center 1683 is at 0.285093 -3.535920 -4.232516 ESP Fit Center 1684 is at -0.250664 -2.607962 -4.445653 ESP Fit Center 1685 is at -4.281951 -0.033121 2.576126 ESP Fit Center 1686 is at -2.216292 3.895156 -1.222007 ESP Fit Center 1687 is at -2.218071 3.178339 -2.020141 ESP Fit Center 1688 is at -5.978223 -1.188454 0.077141 ESP Fit Center 1689 is at -3.394936 3.640144 -1.943803 ESP Fit Center 1690 is at -2.575543 2.211778 -2.741936 ESP Fit Center 1691 is at -3.396714 2.923327 -2.741936 ESP Fit Center 1692 is at -3.171725 1.169227 -3.262881 ESP Fit Center 1693 is at -3.684755 2.057821 -3.262881 ESP Fit Center 1694 is at -4.710815 2.057821 -3.262881 ESP Fit Center 1695 is at -5.223846 1.169227 -3.262881 ESP Fit Center 1696 is at -3.046487 2.396008 4.270264 ESP Fit Center 1697 is at -2.533457 3.284602 4.089342 ESP Fit Center 1698 is at -3.559517 1.507413 4.089342 ESP Fit Center 1699 is at -2.533457 1.507413 4.089342 ESP Fit Center 1700 is at -3.320921 0.487273 3.568398 ESP Fit Center 1701 is at -2.245416 0.641907 3.568398 ESP Fit Center 1702 is at -4.345525 0.146008 2.770264 ESP Fit Center 1703 is at -1.729587 5.040699 1.791209 ESP Fit Center 1704 is at -0.863142 4.386390 0.749320 ESP Fit Center 1705 is at -1.729587 5.040699 0.749320 ESP Fit Center 1706 is at -1.308035 4.326754 -0.229736 ESP Fit Center 1707 is at -2.243637 4.866925 -0.229736 ESP Fit Center 1708 is at -2.245416 4.150108 -1.027869 ESP Fit Center 1709 is at -6.650210 0.424059 2.126246 ESP Fit Center 1710 is at -5.661836 -0.027317 2.126246 ESP Fit Center 1711 is at -7.489289 0.354307 1.328113 ESP Fit Center 1712 is at -6.686439 -0.368582 1.328113 ESP Fit Center 1713 is at -7.899302 0.326114 0.349057 ESP Fit Center 1714 is at -7.167839 -0.476263 0.349057 ESP Fit Center 1715 is at -6.195917 -0.960222 0.349057 ESP Fit Center 1716 is at -4.584551 4.352335 -1.671887 ESP Fit Center 1717 is at -6.686439 4.131418 -1.671887 ESP Fit Center 1718 is at -4.586330 3.635518 -2.470021 ESP Fit Center 1719 is at -5.661836 3.790153 -2.470021 ESP Fit Center 1720 is at -6.650210 3.338777 -2.470021 ESP Fit Center 1721 is at -4.874371 2.770012 -2.990965 ESP Fit Center 1722 is at -5.900431 2.770012 -2.990965 ESP Fit Center 1723 is at -5.900431 0.992824 -2.990965 ESP Fit Center 1724 is at -5.387401 1.881418 -3.171887 ESP Fit Center 1725 is at -3.215098 3.118403 4.372630 ESP Fit Center 1726 is at -5.267219 3.118403 4.372630 ESP Fit Center 1727 is at -4.754189 2.229808 4.372630 ESP Fit Center 1728 is at -3.728128 2.229808 4.372630 ESP Fit Center 1729 is at -6.091409 3.661685 3.851685 ESP Fit Center 1730 is at -6.091409 2.575120 3.851685 ESP Fit Center 1731 is at -5.503968 1.661044 3.851685 ESP Fit Center 1732 is at -4.515593 1.209668 3.851685 ESP Fit Center 1733 is at -2.924259 5.763094 1.032607 ESP Fit Center 1734 is at -3.968559 6.060223 1.032607 ESP Fit Center 1735 is at -5.049675 5.960043 1.032607 ESP Fit Center 1736 is at -3.438309 5.589320 0.053552 ESP Fit Center 1737 is at -4.512731 5.702247 0.053552 ESP Fit Center 1738 is at -3.440088 4.872503 -0.744582 ESP Fit Center 1739 is at -6.427784 2.857519 3.651654 ESP Fit Center 1740 is at -7.251974 2.314236 3.130709 ESP Fit Center 1741 is at -6.664532 1.400159 3.130709 ESP Fit Center 1742 is at -5.676158 0.948784 3.130709 ESP Fit Center 1743 is at -7.503611 1.330408 2.332576 ESP Fit Center 1744 is at -6.700761 0.607519 2.332576 ESP Fit Center 1745 is at -7.913625 1.302215 1.353521 ESP Fit Center 1746 is at -5.129123 5.799339 0.311632 ESP Fit Center 1747 is at -6.210240 5.699159 0.311632 ESP Fit Center 1748 is at -4.598874 5.328436 -0.667424 ESP Fit Center 1749 is at -5.673296 5.441362 -0.667424 ESP Fit Center 1750 is at -6.700761 5.107519 -0.667424 ESP Fit Center 1751 is at -7.943025 3.397689 -0.667424 ESP Fit Center 1752 is at -4.600652 4.611619 -1.465557 ESP Fit Center 1753 is at -5.676158 4.766254 -1.465557 ESP Fit Center 1754 is at -6.664532 4.314878 -1.465557 ESP Fit Center 1755 is at -1.739336 -1.564901 3.752393 ESP Fit Center 1756 is at -0.698015 -1.564901 3.514718 ESP Fit Center 1757 is at -1.218675 -0.663090 3.514718 ESP Fit Center 1758 is at -2.259996 -0.663090 3.514718 ESP Fit Center 1759 is at -0.160811 -2.579357 2.848769 ESP Fit Center 1760 is at 6.288966 3.244868 -1.850731 ESP Fit Center 1761 is at 6.057250 4.260081 -1.850731 ESP Fit Center 1762 is at 5.407997 5.074219 -1.850731 ESP Fit Center 1763 is at 6.288966 3.244868 -2.918831 ESP Fit Center 1764 is at 6.057250 4.260081 -2.918831 ESP Fit Center 1765 is at 5.407997 5.074219 -2.918831 ESP Fit Center 1766 is at 4.469800 5.526031 -2.918831 ESP Fit Center 1767 is at 5.407997 1.415518 -2.918831 ESP Fit Center 1768 is at 6.057250 2.229656 -2.918831 ESP Fit Center 1769 is at 5.825535 3.244868 -3.881157 ESP Fit Center 1770 is at 5.527663 4.259324 -3.881157 ESP Fit Center 1771 is at 4.728622 4.951698 -3.881157 ESP Fit Center 1772 is at 4.728622 1.538039 -3.881157 ESP Fit Center 1773 is at 5.527663 2.230412 -3.881157 ESP Fit Center 1774 is at 4.990460 3.244868 -4.547106 ESP Fit Center 1775 is at 4.469800 4.146679 -4.547106 ESP Fit Center 1776 is at 4.469800 2.343058 -4.547106 ESP Fit Center 1777 is at 3.949139 3.244868 -4.784781 ESP Fit Center 1778 is at 1.911544 1.407733 3.487121 ESP Fit Center 1779 is at 1.390883 0.505923 3.487121 ESP Fit Center 1780 is at 1.911544 -0.395888 3.487121 ESP Fit Center 1781 is at 3.211687 2.212752 2.821171 ESP Fit Center 1782 is at 2.165165 2.363219 2.821171 ESP Fit Center 1783 is at 1.203427 1.924008 2.821171 ESP Fit Center 1784 is at 0.631816 1.034564 2.821171 ESP Fit Center 1785 is at 1.911544 2.787085 1.858846 ESP Fit Center 1786 is at 0.973346 2.335273 1.858846 ESP Fit Center 1787 is at 2.807507 -3.883806 -1.384904 ESP Fit Center 1788 is at 3.745705 -3.431993 -1.384904 ESP Fit Center 1789 is at 3.066330 -3.309472 -2.347229 ESP Fit Center 1790 is at 3.865371 -2.617099 -2.347229 ESP Fit Center 1791 is at 3.328168 -1.602643 -3.013179 ESP Fit Center 1792 is at 2.807507 -2.504453 -3.013179 ESP Fit Center 1793 is at 2.472936 -2.024713 3.262982 ESP Fit Center 1794 is at 1.431615 -2.024713 3.025307 ESP Fit Center 1795 is at 1.952275 -2.926523 3.025307 ESP Fit Center 1796 is at 2.993596 -2.926523 3.025307 ESP Fit Center 1797 is at 1.244158 -3.442798 2.359357 ESP Fit Center 1798 is at 2.205897 -3.882009 2.359357 ESP Fit Center 1799 is at 3.252419 -3.731542 2.359357 ESP Fit Center 1800 is at 1.014077 -3.854063 1.397032 ESP Fit Center 1801 is at 1.952275 -4.305875 1.397032 ESP Fit Center 1802 is at 2.993596 -4.305875 1.397032 ESP Fit Center 1803 is at 3.931794 -3.854063 1.397032 ESP Fit Center 1804 is at 1.952275 -4.305875 0.328931 ESP Fit Center 1805 is at 2.993596 -4.305875 0.328931 ESP Fit Center 1806 is at 3.931794 -3.854063 0.328931 ESP Fit Center 1807 is at 6.212580 -1.306517 5.406826 ESP Fit Center 1808 is at 7.253901 -1.306517 5.169152 ESP Fit Center 1809 is at 6.733241 -0.404706 5.169152 ESP Fit Center 1810 is at 5.691920 -0.404706 5.169152 ESP Fit Center 1811 is at 5.171259 -1.306517 5.169152 ESP Fit Center 1812 is at 5.691920 -2.208327 5.169152 ESP Fit Center 1813 is at 6.733241 -2.208327 5.169152 ESP Fit Center 1814 is at 8.088976 -1.306517 4.503202 ESP Fit Center 1815 is at 4.412192 -1.835159 4.503202 ESP Fit Center 1816 is at 4.983802 -2.724602 4.503202 ESP Fit Center 1817 is at 5.945541 -3.163813 4.503202 ESP Fit Center 1818 is at 6.992063 -3.013346 4.503202 ESP Fit Center 1819 is at 7.791105 -2.320973 4.503202 ESP Fit Center 1820 is at 4.753722 -3.135867 3.540877 ESP Fit Center 1821 is at 5.691920 -3.587679 3.540877 ESP Fit Center 1822 is at 6.733241 -3.587679 3.540877 ESP Fit Center 1823 is at 7.671438 -3.135867 3.540877 ESP Fit Center 1824 is at 8.320691 -2.321730 3.540877 ESP Fit Center 1825 is at 7.063989 -3.629525 1.797785 ESP Fit Center 1826 is at 8.002187 -3.177713 1.797785 ESP Fit Center 1827 is at 8.651440 -2.363576 1.797785 ESP Fit Center 1828 is at 8.883155 -1.348363 0.729684 ESP Fit Center 1829 is at 6.022668 -3.629525 0.729684 ESP Fit Center 1830 is at 7.063989 -3.629525 0.729684 ESP Fit Center 1831 is at 8.002187 -3.177713 0.729684 ESP Fit Center 1832 is at 8.651440 -2.363576 0.729684 ESP Fit Center 1833 is at 8.419724 -1.348363 -0.232641 ESP Fit Center 1834 is at 8.121853 -0.333907 -0.232641 ESP Fit Center 1835 is at 6.276289 -3.205659 -0.232641 ESP Fit Center 1836 is at 7.322811 -3.055192 -0.232641 ESP Fit Center 1837 is at 8.121853 -2.362819 -0.232641 ESP Fit Center 1838 is at -3.206853 -2.917857 4.697475 ESP Fit Center 1839 is at -2.165532 -2.917857 4.459800 ESP Fit Center 1840 is at -2.686192 -2.016046 4.459800 ESP Fit Center 1841 is at -3.727513 -2.016046 4.459800 ESP Fit Center 1842 is at -4.248174 -2.917857 4.459800 ESP Fit Center 1843 is at -3.727513 -3.819667 4.459800 ESP Fit Center 1844 is at -2.686192 -3.819667 4.459800 ESP Fit Center 1845 is at -1.330457 -2.917857 3.793850 ESP Fit Center 1846 is at -1.628328 -1.903401 3.793850 ESP Fit Center 1847 is at -2.427370 -1.211027 3.793850 ESP Fit Center 1848 is at -3.473892 -1.060560 3.793850 ESP Fit Center 1849 is at -4.435631 -1.499771 3.793850 ESP Fit Center 1850 is at -5.007241 -2.389215 3.793850 ESP Fit Center 1851 is at -1.628328 -3.932313 3.793850 ESP Fit Center 1852 is at -1.077454 0.624298 3.114954 ESP Fit Center 1853 is at -0.036133 0.624298 2.877280 ESP Fit Center 1854 is at 0.501071 1.638754 2.211330 ESP Fit Center 1855 is at 0.381405 2.453648 1.249005 ESP Fit Center 1856 is at -5.990344 -0.047797 -2.647450 ESP Fit Center 1857 is at -5.418734 -0.937240 -2.647450 ESP Fit Center 1858 is at -3.148635 0.480845 -3.313400 ESP Fit Center 1859 is at -5.231277 0.480845 -3.313400 ESP Fit Center 1860 is at -4.710617 -0.420965 -3.313400 ESP Fit Center 1861 is at -3.669296 -0.420965 -3.313400 ESP Fit Center 1862 is at -4.189956 0.480845 -3.551074 ESP Fit Center 1863 is at -2.216540 2.573321 4.174251 ESP Fit Center 1864 is at -1.175219 2.573321 3.936576 ESP Fit Center 1865 is at -1.695879 3.475132 3.936576 ESP Fit Center 1866 is at -1.695879 1.671511 3.936576 ESP Fit Center 1867 is at -0.340144 2.573321 3.270626 ESP Fit Center 1868 is at -0.638015 3.587777 3.270626 ESP Fit Center 1869 is at -1.437057 4.280151 3.270626 ESP Fit Center 1870 is at -0.638015 1.558865 3.270626 ESP Fit Center 1871 is at 0.123287 2.573321 2.308301 ESP Fit Center 1872 is at -0.108428 3.588534 2.308301 ESP Fit Center 1873 is at -0.757681 4.402672 2.308301 ESP Fit Center 1874 is at -0.108428 3.588534 1.240200 ESP Fit Center 1875 is at -0.757681 4.402672 1.240200 ESP Fit Center 1876 is at -8.318252 2.711893 -0.150715 ESP Fit Center 1877 is at -8.549968 1.696680 -0.150715 ESP Fit Center 1878 is at -8.318252 0.681467 -0.150715 ESP Fit Center 1879 is at -7.668999 -0.132670 -0.150715 ESP Fit Center 1880 is at -7.668999 3.526031 -1.218815 ESP Fit Center 1881 is at -8.318252 2.711893 -1.218815 ESP Fit Center 1882 is at -8.549968 1.696680 -1.218815 ESP Fit Center 1883 is at -8.318252 0.681467 -1.218815 ESP Fit Center 1884 is at -7.668999 -0.132670 -1.218815 ESP Fit Center 1885 is at -7.438919 3.114765 -2.181140 ESP Fit Center 1886 is at -8.010529 2.225322 -2.181140 ESP Fit Center 1887 is at -8.010529 1.168039 -2.181140 ESP Fit Center 1888 is at -7.438919 0.278595 -2.181140 ESP Fit Center 1889 is at -6.477180 -0.160616 -2.181140 ESP Fit Center 1890 is at -6.730801 2.598491 -2.847090 ESP Fit Center 1891 is at -7.251462 1.696680 -2.847090 ESP Fit Center 1892 is at -6.730801 0.794870 -2.847090 ESP Fit Center 1893 is at -6.210141 1.696680 -3.084765 ESP Fit Center 1894 is at -4.265045 3.808716 4.658546 ESP Fit Center 1895 is at -3.223724 3.808716 4.420871 ESP Fit Center 1896 is at -3.744384 4.710526 4.420871 ESP Fit Center 1897 is at -4.785705 4.710526 4.420871 ESP Fit Center 1898 is at -5.306366 3.808716 4.420871 ESP Fit Center 1899 is at -2.686520 4.823172 3.754922 ESP Fit Center 1900 is at -3.485562 5.515545 3.754922 ESP Fit Center 1901 is at -4.532083 5.666012 3.754922 ESP Fit Center 1902 is at -5.493822 5.226801 3.754922 ESP Fit Center 1903 is at -6.065433 4.337357 3.754922 ESP Fit Center 1904 is at -2.806186 5.638066 2.792596 ESP Fit Center 1905 is at -3.744384 6.089878 2.792596 ESP Fit Center 1906 is at -4.785705 6.089878 2.792596 ESP Fit Center 1907 is at -5.723903 5.638066 2.792596 ESP Fit Center 1908 is at -3.744384 6.089878 1.724496 ESP Fit Center 1909 is at -4.785705 6.089878 1.724496 ESP Fit Center 1910 is at -6.748048 4.261970 3.194099 ESP Fit Center 1911 is at -7.268709 3.360160 3.194099 ESP Fit Center 1912 is at -6.494427 5.217456 2.528149 ESP Fit Center 1913 is at -7.456165 4.778245 2.528149 ESP Fit Center 1914 is at -8.027776 3.888802 2.528149 ESP Fit Center 1915 is at -8.027776 2.831518 2.528149 ESP Fit Center 1916 is at -6.748048 5.641323 1.565824 ESP Fit Center 1917 is at -7.686246 5.189510 1.565824 ESP Fit Center 1918 is at -8.335499 4.375373 1.565824 ESP Fit Center 1919 is at -8.567215 3.360160 1.565824 ESP Fit Center 1920 is at -8.335499 2.344947 1.565824 ESP Fit Center 1921 is at -6.748048 5.641323 0.497724 ESP Fit Center 1922 is at -7.686246 5.189510 0.497724 ESP Fit Center 1923 is at -8.335499 4.375373 0.497724 ESP Fit Center 1924 is at -8.567215 3.360160 0.497724 ESP Fit Center 1925 is at -7.456165 4.778245 -0.464602 ESP Fit Center 1926 is at -8.027776 3.888802 -0.464602 ESP Fit Center 1927 is at 0.092574 3.076589 -0.319852 ESP Fit Center 1928 is at -0.845624 3.528401 -1.387952 ESP Fit Center 1929 is at -0.586801 2.954068 -2.350278 ESP Fit Center 1930 is at -1.633323 3.104535 -2.350278 ESP Fit Center 1931 is at -0.845624 2.149049 -3.016227 ESP Fit Center 1932 is at -1.886945 2.149049 -3.016227 ESP Fit Center 1933 is at -2.407605 1.247238 -3.016227 ESP Fit Center 1934 is at -3.004713 0.186202 -3.292577 ESP Fit Center 1935 is at -3.525373 -0.715608 -3.292577 ESP Fit Center 1936 is at 7.344616 0.895363 4.351555 ESP Fit Center 1937 is at 8.700351 -0.006447 3.685605 ESP Fit Center 1938 is at 8.402480 1.008009 3.685605 ESP Fit Center 1939 is at 7.603438 1.700382 3.685605 ESP Fit Center 1940 is at 6.556916 1.850849 3.685605 ESP Fit Center 1941 is at 9.163782 -0.006447 2.723280 ESP Fit Center 1942 is at 8.932066 1.008765 2.723280 ESP Fit Center 1943 is at 8.282813 1.822903 2.723280 ESP Fit Center 1944 is at 7.344616 2.274715 2.723280 ESP Fit Center 1945 is at 6.303295 2.274715 2.723280 ESP Fit Center 1946 is at 9.163782 -0.006447 1.655179 ESP Fit Center 1947 is at 8.932066 1.008765 1.655179 ESP Fit Center 1948 is at 8.282813 1.822903 1.655179 ESP Fit Center 1949 is at 7.344616 2.274715 1.655179 ESP Fit Center 1950 is at 8.402480 1.008009 0.692854 ESP Fit Center 1951 is at 7.603438 1.700382 0.692854 ESP Fit Center 1952 is at 2.142937 4.813382 0.513001 ESP Fit Center 1953 is at 3.443081 5.618401 -0.152948 ESP Fit Center 1954 is at 2.396559 5.768868 -0.152948 ESP Fit Center 1955 is at 1.434820 5.329657 -0.152948 ESP Fit Center 1956 is at 0.863210 4.440213 -0.152948 ESP Fit Center 1957 is at 4.122456 5.740922 -1.115274 ESP Fit Center 1958 is at 3.184258 6.192734 -1.115274 ESP Fit Center 1959 is at 2.142937 6.192734 -1.115274 ESP Fit Center 1960 is at 1.204740 5.740922 -1.115274 ESP Fit Center 1961 is at 0.555487 4.926784 -1.115274 ESP Fit Center 1962 is at 3.184258 6.192734 -2.183374 ESP Fit Center 1963 is at 2.142937 6.192734 -2.183374 ESP Fit Center 1964 is at 1.204740 5.740922 -2.183374 ESP Fit Center 1965 is at 0.555487 4.926784 -2.183374 ESP Fit Center 1966 is at 2.396559 5.768868 -3.145699 ESP Fit Center 1967 is at -0.049158 3.009458 -2.117749 ESP Fit Center 1968 is at 0.831811 4.838808 -3.185850 ESP Fit Center 1969 is at 0.182558 4.024670 -3.185850 ESP Fit Center 1970 is at -0.049158 3.009458 -3.185850 ESP Fit Center 1971 is at 2.023630 4.866754 -4.148175 ESP Fit Center 1972 is at 1.061891 4.427543 -4.148175 ESP Fit Center 1973 is at 0.490281 3.538099 -4.148175 ESP Fit Center 1974 is at 0.490281 2.480816 -4.148175 ESP Fit Center 1975 is at 1.061891 1.591372 -4.148175 ESP Fit Center 1976 is at 2.023630 1.152161 -4.148175 ESP Fit Center 1977 is at 2.811329 3.911268 -4.814125 ESP Fit Center 1978 is at 1.770008 3.911268 -4.814125 ESP Fit Center 1979 is at 1.249348 3.009458 -4.814125 ESP Fit Center 1980 is at 1.770008 2.107647 -4.814125 ESP Fit Center 1981 is at 2.811329 2.107647 -4.814125 ESP Fit Center 1982 is at 2.290669 3.009458 -5.051800 ESP Fit Center 1983 is at -2.538432 -5.175159 3.589192 ESP Fit Center 1984 is at -3.326131 -6.130645 2.923242 ESP Fit Center 1985 is at -2.279609 -5.980178 2.923242 ESP Fit Center 1986 is at -1.480568 -5.287805 2.923242 ESP Fit Center 1987 is at -3.579753 -6.554512 1.960917 ESP Fit Center 1988 is at -2.538432 -6.554512 1.960917 ESP Fit Center 1989 is at -1.600234 -6.102699 1.960917 ESP Fit Center 1990 is at -0.950981 -5.288562 1.960917 ESP Fit Center 1991 is at -3.579753 -6.554512 0.892816 ESP Fit Center 1992 is at -2.538432 -6.554512 0.892816 ESP Fit Center 1993 is at -1.600234 -6.102699 0.892816 ESP Fit Center 1994 is at -0.950981 -5.288562 0.892816 ESP Fit Center 1995 is at -3.326131 -6.130645 -0.069509 ESP Fit Center 1996 is at -2.279609 -5.980178 -0.069509 ESP Fit Center 1997 is at -1.480568 -5.287805 -0.069509 ESP Fit Center 1998 is at -5.452420 -3.814242 3.677724 ESP Fit Center 1999 is at -6.211488 -3.285600 3.011774 ESP Fit Center 2000 is at -6.211488 -4.342883 3.011774 ESP Fit Center 2001 is at -5.639877 -5.232327 3.011774 ESP Fit Center 2002 is at -4.678138 -5.671538 3.011774 ESP Fit Center 2003 is at -6.519210 -2.799029 2.049449 ESP Fit Center 2004 is at -6.750926 -3.814242 2.049449 ESP Fit Center 2005 is at -6.519210 -4.829454 2.049449 ESP Fit Center 2006 is at -5.869957 -5.643592 2.049449 ESP Fit Center 2007 is at -4.931760 -6.095404 2.049449 ESP Fit Center 2008 is at -6.519210 -2.799029 0.981348 ESP Fit Center 2009 is at -6.750926 -3.814242 0.981348 ESP Fit Center 2010 is at -6.519210 -4.829454 0.981348 ESP Fit Center 2011 is at -5.869957 -5.643592 0.981348 ESP Fit Center 2012 is at -4.931760 -6.095404 0.981348 ESP Fit Center 2013 is at -6.211488 -4.342883 0.019023 ESP Fit Center 2014 is at -5.639877 -5.232327 0.019023 Entering OneElI... OneElI was handed117835006 working-precision words. Calculate electrostatic properties NBasis = 440 MinDer = 0 MaxDer = 0 NGrid = 2014 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 117447821 working-precision words and 3826 shell-pairs 1965 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00161 RRMS= 0.01612: Charge= -1.00000 Dipole= -2.4440 4.4987 12.8716 Tot= 13.8524 1 1 C -0.663151 2 C 0.823972 3 O -0.683826 4 N -0.411916 5 C -0.235652 6 C 0.789014 7 O -0.599270 8 C 0.043808 9 O -0.409190 10 H 0.282665 11 N -0.652637 12 C 0.114584 13 H 0.367943 14 C -0.579103 15 C 0.809088 16 O -0.613053 17 N -0.688089 18 C 0.139227 19 P 0.962324 20 O -0.784094 21 O -0.794902 22 C -0.342349 23 C 0.358401 24 C -0.291673 25 C -0.349715 26 C -0.114749 27 C -0.096532 28 C -0.256657 29 H 0.383493 30 H 0.155488 31 H 0.113233 32 H 0.152409 33 H 0.060602 34 H -0.001792 35 H 0.033445 36 H 0.088818 37 H 0.105455 38 H 0.189434 39 H 0.161349 40 H 0.145583 41 H 0.138499 42 H 0.158498 43 H 0.086840 44 H 0.117576 45 H 0.056688 46 H 0.166539 47 H 0.203373 48 H 0.178136 49 H 0.181865 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.857805 2 Atom -14.712256 3 Atom -22.469788 4 Atom -18.432956 5 Atom -14.769635 6 Atom -14.704442 7 Atom -22.459894 8 Atom -14.760233 9 Atom -22.405562 10 Atom -1.142253 11 Atom -18.388594 12 Atom -14.775763 13 Atom -1.088319 14 Atom -14.832109 15 Atom -14.698737 16 Atom -22.458826 17 Atom -18.432509 18 Atom -14.861146 19 Atom -54.216720 20 Atom -22.571846 21 Atom -22.590232 22 Atom -14.854555 23 Atom -14.812363 24 Atom -14.832223 25 Atom -14.828897 26 Atom -14.821587 27 Atom -14.819344 28 Atom -14.826293 29 Atom -1.094199 30 Atom -1.205806 31 Atom -1.201977 32 Atom -1.216258 33 Atom -1.205230 34 Atom -1.183259 35 Atom -1.190983 36 Atom -1.189216 37 Atom -1.233440 38 Atom -1.209215 39 Atom -1.200516 40 Atom -1.195128 41 Atom -1.191111 42 Atom -1.192281 43 Atom -1.225065 44 Atom -1.226020 45 Atom -1.193655 46 Atom -1.206343 47 Atom -1.201406 48 Atom -1.187476 49 Atom -1.182210 50 Fit -0.116240 51 Fit -0.110319 52 Fit -0.099193 53 Fit -0.090219 54 Fit -0.094514 55 Fit -0.090786 56 Fit -0.116971 57 Fit -0.141417 58 Fit -0.113818 59 Fit -0.130636 60 Fit -0.137233 61 Fit -0.135630 62 Fit -0.130643 63 Fit -0.121469 64 Fit -0.113139 65 Fit -0.142115 66 Fit -0.140661 67 Fit -0.138555 68 Fit -0.131155 69 Fit -0.119173 70 Fit -0.141470 71 Fit -0.148300 72 Fit -0.144148 73 Fit -0.141155 74 Fit -0.132671 75 Fit -0.114762 76 Fit -0.160391 77 Fit -0.146559 78 Fit -0.137899 79 Fit -0.127940 80 Fit -0.167836 81 Fit -0.100344 82 Fit -0.110553 83 Fit -0.100577 84 Fit -0.123594 85 Fit -0.121560 86 Fit -0.145787 87 Fit -0.090357 88 Fit -0.135538 89 Fit -0.143540 90 Fit -0.161389 91 Fit -0.112334 92 Fit -0.126877 93 Fit -0.128739 94 Fit -0.128969 95 Fit -0.144725 96 Fit -0.150159 97 Fit -0.157313 98 Fit -0.144827 99 Fit -0.143515 100 Fit -0.142588 101 Fit -0.150550 102 Fit -0.154431 103 Fit -0.159107 104 Fit -0.165854 105 Fit -0.159051 106 Fit -0.151941 107 Fit -0.159285 108 Fit -0.130749 109 Fit -0.094150 110 Fit -0.096449 111 Fit -0.098019 112 Fit -0.092172 113 Fit -0.116976 114 Fit -0.115300 115 Fit -0.131601 116 Fit -0.153209 117 Fit -0.175751 118 Fit -0.150492 119 Fit -0.047202 120 Fit -0.079668 121 Fit -0.079848 122 Fit -0.060199 123 Fit -0.131995 124 Fit -0.073243 125 Fit -0.077597 126 Fit -0.050556 127 Fit -0.046052 128 Fit -0.067571 129 Fit -0.071004 130 Fit -0.051454 131 Fit -0.026981 132 Fit -0.032496 133 Fit -0.038592 134 Fit -0.029977 135 Fit -0.027749 136 Fit -0.031138 137 Fit -0.067824 138 Fit -0.049553 139 Fit -0.035024 140 Fit -0.035162 141 Fit -0.041920 142 Fit -0.057487 143 Fit -0.050034 144 Fit -0.071815 145 Fit -0.078029 146 Fit -0.082157 147 Fit -0.111222 148 Fit -0.082672 149 Fit -0.107900 150 Fit -0.148811 151 Fit -0.116413 152 Fit -0.119402 153 Fit -0.132468 154 Fit -0.136044 155 Fit -0.137928 156 Fit -0.136970 157 Fit -0.136418 158 Fit -0.144593 159 Fit -0.140604 160 Fit -0.144280 161 Fit -0.148347 162 Fit -0.153394 163 Fit -0.166432 164 Fit -0.202916 165 Fit -0.197727 166 Fit -0.172851 167 Fit -0.155862 168 Fit -0.153678 169 Fit -0.160323 170 Fit -0.179225 171 Fit -0.170384 172 Fit -0.071826 173 Fit -0.130483 174 Fit -0.134621 175 Fit -0.123952 176 Fit -0.157511 177 Fit -0.194721 178 Fit -0.221238 179 Fit -0.212454 180 Fit -0.165544 181 Fit -0.193266 182 Fit -0.174421 183 Fit -0.175277 184 Fit -0.184837 185 Fit -0.190696 186 Fit -0.199559 187 Fit -0.255153 188 Fit -0.214224 189 Fit -0.202112 190 Fit -0.191481 191 Fit -0.196667 192 Fit -0.210318 193 Fit -0.229403 194 Fit -0.222915 195 Fit -0.207681 196 Fit -0.193265 197 Fit -0.193650 198 Fit -0.184043 199 Fit -0.216039 200 Fit -0.205640 201 Fit -0.201597 202 Fit -0.200677 203 Fit -0.196890 204 Fit -0.218764 205 Fit -0.223301 206 Fit -0.218477 207 Fit -0.208842 208 Fit -0.206894 209 Fit -0.210790 210 Fit -0.234512 211 Fit -0.225612 212 Fit -0.217749 213 Fit -0.218120 214 Fit -0.232593 215 Fit -0.110323 216 Fit -0.099078 217 Fit -0.080065 218 Fit -0.101721 219 Fit -0.112007 220 Fit -0.099868 221 Fit -0.108792 222 Fit -0.105244 223 Fit -0.101553 224 Fit -0.094615 225 Fit -0.109800 226 Fit -0.102058 227 Fit -0.094591 228 Fit -0.079661 229 Fit -0.071097 230 Fit -0.088525 231 Fit -0.074917 232 Fit -0.105223 233 Fit -0.093808 234 Fit -0.077584 235 Fit -0.090460 236 Fit -0.095487 237 Fit -0.106501 238 Fit -0.113245 239 Fit -0.101550 240 Fit -0.111207 241 Fit -0.073092 242 Fit -0.087182 243 Fit -0.103480 244 Fit -0.090479 245 Fit -0.104850 246 Fit -0.087876 247 Fit -0.067586 248 Fit -0.097213 249 Fit -0.078051 250 Fit -0.082734 251 Fit -0.061334 252 Fit -0.080141 253 Fit -0.079236 254 Fit -0.101771 255 Fit -0.071838 256 Fit -0.089697 257 Fit -0.084448 258 Fit -0.107676 259 Fit -0.052475 260 Fit -0.065787 261 Fit -0.086595 262 Fit -0.084868 263 Fit -0.103046 264 Fit -0.072344 265 Fit -0.095830 266 Fit -0.077746 267 Fit -0.102782 268 Fit -0.082462 269 Fit -0.039423 270 Fit -0.050805 271 Fit -0.046506 272 Fit -0.048352 273 Fit -0.044496 274 Fit -0.073197 275 Fit -0.061247 276 Fit -0.076928 277 Fit -0.102680 278 Fit -0.090672 279 Fit -0.085470 280 Fit -0.115261 281 Fit -0.082909 282 Fit -0.075300 283 Fit -0.073685 284 Fit -0.104707 285 Fit -0.096154 286 Fit -0.077805 287 Fit -0.072460 288 Fit -0.092329 289 Fit -0.080875 290 Fit -0.044372 291 Fit -0.064979 292 Fit -0.063237 293 Fit -0.060119 294 Fit -0.107310 295 Fit -0.096781 296 Fit -0.080127 297 Fit -0.080805 298 Fit -0.102520 299 Fit -0.129584 300 Fit -0.116505 301 Fit -0.136872 302 Fit -0.154955 303 Fit -0.142907 304 Fit -0.168781 305 Fit -0.057287 306 Fit -0.058907 307 Fit -0.075037 308 Fit -0.063662 309 Fit -0.089475 310 Fit -0.075886 311 Fit -0.071216 312 Fit -0.114303 313 Fit -0.093504 314 Fit -0.085970 315 Fit -0.041547 316 Fit -0.042866 317 Fit -0.046067 318 Fit -0.039731 319 Fit -0.041965 320 Fit -0.042607 321 Fit -0.044788 322 Fit -0.044233 323 Fit -0.051254 324 Fit -0.049475 325 Fit -0.046742 326 Fit -0.065297 327 Fit -0.060797 328 Fit -0.054197 329 Fit -0.052675 330 Fit -0.063251 331 Fit -0.056257 332 Fit -0.065371 333 Fit -0.076319 334 Fit -0.084104 335 Fit -0.070630 336 Fit -0.063702 337 Fit -0.088268 338 Fit -0.089564 339 Fit -0.051150 340 Fit -0.050156 341 Fit -0.049932 342 Fit -0.056586 343 Fit -0.054257 344 Fit -0.053013 345 Fit -0.051305 346 Fit -0.050743 347 Fit -0.064665 348 Fit -0.067513 349 Fit -0.060293 350 Fit -0.067998 351 Fit -0.079350 352 Fit -0.071788 353 Fit -0.059593 354 Fit -0.061690 355 Fit -0.103632 356 Fit -0.089549 357 Fit -0.107231 358 Fit -0.118772 359 Fit -0.084032 360 Fit -0.117297 361 Fit -0.102027 362 Fit -0.096040 363 Fit -0.083562 364 Fit -0.091630 365 Fit -0.110731 366 Fit -0.093697 367 Fit -0.061517 368 Fit -0.059114 369 Fit -0.056845 370 Fit -0.066648 371 Fit -0.065425 372 Fit -0.062545 373 Fit -0.062173 374 Fit -0.068587 375 Fit -0.077868 376 Fit -0.073957 377 Fit -0.052977 378 Fit -0.059580 379 Fit -0.073510 380 Fit -0.060181 381 Fit -0.052976 382 Fit -0.056280 383 Fit -0.067941 384 Fit -0.079068 385 Fit -0.060183 386 Fit -0.061831 387 Fit -0.072614 388 Fit -0.069655 389 Fit -0.051961 390 Fit -0.053650 391 Fit -0.046756 392 Fit -0.047303 393 Fit -0.060769 394 Fit -0.054166 395 Fit -0.049414 396 Fit -0.046812 397 Fit -0.048177 398 Fit -0.068342 399 Fit -0.061377 400 Fit -0.056444 401 Fit -0.058765 402 Fit -0.047551 403 Fit -0.048087 404 Fit -0.060596 405 Fit -0.052664 406 Fit -0.046047 407 Fit -0.045392 408 Fit -0.053092 409 Fit -0.064083 410 Fit -0.051214 411 Fit -0.047568 412 Fit -0.051402 413 Fit -0.057651 414 Fit -0.101303 415 Fit -0.091022 416 Fit -0.109659 417 Fit -0.093838 418 Fit -0.096773 419 Fit -0.112308 420 Fit -0.105157 421 Fit -0.118849 422 Fit -0.142531 423 Fit -0.131114 424 Fit -0.107592 425 Fit -0.154014 426 Fit -0.145057 427 Fit -0.046129 428 Fit -0.053746 429 Fit -0.047409 430 Fit -0.053494 431 Fit -0.065581 432 Fit -0.078345 433 Fit -0.056479 434 Fit -0.064227 435 Fit -0.081445 436 Fit -0.104429 437 Fit -0.076019 438 Fit -0.094021 439 Fit -0.088964 440 Fit -0.078289 441 Fit -0.091382 442 Fit -0.073568 443 Fit -0.067853 444 Fit -0.072031 445 Fit -0.067650 446 Fit -0.063416 447 Fit -0.067063 448 Fit -0.079294 449 Fit -0.103975 450 Fit -0.064819 451 Fit -0.078998 452 Fit -0.106342 453 Fit -0.127951 454 Fit -0.070880 455 Fit -0.075031 456 Fit -0.097918 457 Fit -0.101366 458 Fit -0.082868 459 Fit -0.060137 460 Fit -0.052940 461 Fit -0.073504 462 Fit -0.050765 463 Fit -0.056947 464 Fit -0.065943 465 Fit -0.095655 466 Fit -0.064364 467 Fit -0.070175 468 Fit -0.082757 469 Fit -0.093447 470 Fit -0.059925 471 Fit -0.049201 472 Fit -0.063896 473 Fit -0.053964 474 Fit -0.049481 475 Fit -0.078811 476 Fit -0.066561 477 Fit -0.061526 478 Fit -0.090051 479 Fit -0.082148 480 Fit -0.091612 481 Fit -0.090567 482 Fit -0.066289 483 Fit -0.120691 484 Fit -0.110543 485 Fit -0.096771 486 Fit -0.094440 487 Fit -0.093912 488 Fit -0.087204 489 Fit -0.131537 490 Fit -0.113883 491 Fit -0.120196 492 Fit -0.119112 493 Fit -0.115151 494 Fit -0.107348 495 Fit -0.124525 496 Fit -0.123376 497 Fit -0.121433 498 Fit -0.116617 499 Fit -0.109597 500 Fit -0.101801 501 Fit -0.130243 502 Fit -0.126968 503 Fit -0.124760 504 Fit -0.120486 505 Fit -0.112377 506 Fit -0.136546 507 Fit -0.134694 508 Fit -0.127680 509 Fit -0.123280 510 Fit -0.116580 511 Fit -0.129936 512 Fit -0.118491 513 Fit -0.095115 514 Fit -0.100238 515 Fit -0.107940 516 Fit -0.149971 517 Fit -0.142960 518 Fit -0.121737 519 Fit -0.143224 520 Fit -0.106921 521 Fit -0.124686 522 Fit -0.131316 523 Fit -0.144813 524 Fit -0.122215 525 Fit -0.123365 526 Fit -0.121411 527 Fit -0.121143 528 Fit -0.131427 529 Fit -0.136081 530 Fit -0.140629 531 Fit -0.138376 532 Fit -0.133241 533 Fit -0.130390 534 Fit -0.137499 535 Fit -0.140536 536 Fit -0.145745 537 Fit -0.153928 538 Fit -0.147658 539 Fit -0.139628 540 Fit -0.145548 541 Fit -0.144292 542 Fit -0.111023 543 Fit -0.100038 544 Fit -0.082571 545 Fit -0.084114 546 Fit -0.084723 547 Fit -0.083104 548 Fit -0.099306 549 Fit -0.120357 550 Fit -0.163047 551 Fit -0.151522 552 Fit -0.046416 553 Fit -0.068668 554 Fit -0.067352 555 Fit -0.052405 556 Fit -0.105162 557 Fit -0.106895 558 Fit -0.067674 559 Fit -0.077378 560 Fit -0.049491 561 Fit -0.046104 562 Fit -0.045440 563 Fit -0.061606 564 Fit -0.049701 565 Fit -0.032816 566 Fit -0.036622 567 Fit -0.040644 568 Fit -0.037607 569 Fit -0.033439 570 Fit -0.033816 571 Fit -0.034599 572 Fit -0.053254 573 Fit -0.042700 574 Fit -0.038910 575 Fit -0.039913 576 Fit -0.043537 577 Fit -0.051463 578 Fit -0.072174 579 Fit -0.077905 580 Fit -0.091408 581 Fit -0.094329 582 Fit -0.091944 583 Fit -0.080588 584 Fit -0.095501 585 Fit -0.138978 586 Fit -0.115107 587 Fit -0.115936 588 Fit -0.115979 589 Fit -0.113743 590 Fit -0.119293 591 Fit -0.123665 592 Fit -0.125813 593 Fit -0.127515 594 Fit -0.129833 595 Fit -0.137092 596 Fit -0.159253 597 Fit -0.129485 598 Fit -0.131850 599 Fit -0.135326 600 Fit -0.141974 601 Fit -0.158526 602 Fit -0.198669 603 Fit -0.184692 604 Fit -0.162362 605 Fit -0.144398 606 Fit -0.141575 607 Fit -0.148058 608 Fit -0.167021 609 Fit -0.157585 610 Fit -0.109749 611 Fit -0.140508 612 Fit -0.139886 613 Fit -0.167517 614 Fit -0.188674 615 Fit -0.214930 616 Fit -0.202321 617 Fit -0.146017 618 Fit -0.154871 619 Fit -0.176787 620 Fit -0.162226 621 Fit -0.159143 622 Fit -0.165483 623 Fit -0.172335 624 Fit -0.184308 625 Fit -0.224874 626 Fit -0.194606 627 Fit -0.181979 628 Fit -0.172809 629 Fit -0.176290 630 Fit -0.188339 631 Fit -0.203672 632 Fit -0.198472 633 Fit -0.185987 634 Fit -0.163499 635 Fit -0.165756 636 Fit -0.180127 637 Fit -0.176173 638 Fit -0.174850 639 Fit -0.173159 640 Fit -0.165767 641 Fit -0.194285 642 Fit -0.183844 643 Fit -0.180565 644 Fit -0.180599 645 Fit -0.180430 646 Fit -0.203832 647 Fit -0.203376 648 Fit -0.196973 649 Fit -0.188530 650 Fit -0.186820 651 Fit -0.191191 652 Fit -0.212174 653 Fit -0.204414 654 Fit -0.196747 655 Fit -0.197182 656 Fit -0.209809 657 Fit -0.091563 658 Fit -0.097822 659 Fit -0.098447 660 Fit -0.106505 661 Fit -0.102583 662 Fit -0.100053 663 Fit -0.101126 664 Fit -0.108597 665 Fit -0.102752 666 Fit -0.098695 667 Fit -0.090780 668 Fit -0.082203 669 Fit -0.067881 670 Fit -0.080076 671 Fit -0.070916 672 Fit -0.094164 673 Fit -0.084190 674 Fit -0.072892 675 Fit -0.081195 676 Fit -0.084065 677 Fit -0.091844 678 Fit -0.094144 679 Fit -0.085084 680 Fit -0.097643 681 Fit -0.080666 682 Fit -0.096653 683 Fit -0.096465 684 Fit -0.082300 685 Fit -0.067716 686 Fit -0.091471 687 Fit -0.076623 688 Fit -0.082142 689 Fit -0.060715 690 Fit -0.072890 691 Fit -0.072510 692 Fit -0.055561 693 Fit -0.084572 694 Fit -0.089580 695 Fit -0.104008 696 Fit -0.078249 697 Fit -0.072190 698 Fit -0.067619 699 Fit -0.089500 700 Fit -0.085095 701 Fit -0.103739 702 Fit -0.063991 703 Fit -0.079516 704 Fit -0.064074 705 Fit -0.078946 706 Fit -0.093405 707 Fit -0.065188 708 Fit -0.077705 709 Fit -0.064939 710 Fit -0.091074 711 Fit -0.076578 712 Fit -0.065150 713 Fit -0.057403 714 Fit -0.044891 715 Fit -0.052862 716 Fit -0.050847 717 Fit -0.051401 718 Fit -0.049195 719 Fit -0.071623 720 Fit -0.064963 721 Fit -0.061752 722 Fit -0.071455 723 Fit -0.118225 724 Fit -0.101827 725 Fit -0.091566 726 Fit -0.082661 727 Fit -0.078168 728 Fit -0.104553 729 Fit -0.080712 730 Fit -0.073773 731 Fit -0.071375 732 Fit -0.103401 733 Fit -0.092209 734 Fit -0.078191 735 Fit -0.072890 736 Fit -0.088917 737 Fit -0.080551 738 Fit -0.045092 739 Fit -0.059533 740 Fit -0.062193 741 Fit -0.060776 742 Fit -0.051538 743 Fit -0.090543 744 Fit -0.077937 745 Fit -0.073949 746 Fit -0.078211 747 Fit -0.089603 748 Fit -0.090192 749 Fit -0.129650 750 Fit -0.109539 751 Fit -0.114301 752 Fit -0.131101 753 Fit -0.123389 754 Fit -0.141084 755 Fit -0.156274 756 Fit -0.143650 757 Fit -0.173389 758 Fit -0.056428 759 Fit -0.073254 760 Fit -0.068448 761 Fit -0.061596 762 Fit -0.091457 763 Fit -0.079262 764 Fit -0.070949 765 Fit -0.069129 766 Fit -0.104897 767 Fit -0.089205 768 Fit -0.080977 769 Fit -0.080611 770 Fit -0.099877 771 Fit -0.095473 772 Fit -0.042410 773 Fit -0.043322 774 Fit -0.045281 775 Fit -0.043201 776 Fit -0.040841 777 Fit -0.043241 778 Fit -0.043036 779 Fit -0.044868 780 Fit -0.046633 781 Fit -0.048650 782 Fit -0.047093 783 Fit -0.045420 784 Fit -0.058703 785 Fit -0.056294 786 Fit -0.052958 787 Fit -0.049761 788 Fit -0.059493 789 Fit -0.058903 790 Fit -0.076880 791 Fit -0.068582 792 Fit -0.061967 793 Fit -0.058676 794 Fit -0.071974 795 Fit -0.083814 796 Fit -0.087357 797 Fit -0.074799 798 Fit -0.069510 799 Fit -0.095498 800 Fit -0.094388 801 Fit -0.051648 802 Fit -0.051182 803 Fit -0.050781 804 Fit -0.054803 805 Fit -0.054987 806 Fit -0.052583 807 Fit -0.052645 808 Fit -0.053037 809 Fit -0.044128 810 Fit -0.050749 811 Fit -0.060929 812 Fit -0.063630 813 Fit -0.058004 814 Fit -0.072217 815 Fit -0.066981 816 Fit -0.075058 817 Fit -0.070880 818 Fit -0.067211 819 Fit -0.083325 820 Fit -0.101276 821 Fit -0.091890 822 Fit -0.093387 823 Fit -0.095230 824 Fit -0.106897 825 Fit -0.097716 826 Fit -0.088483 827 Fit -0.085935 828 Fit -0.101548 829 Fit -0.112969 830 Fit -0.096159 831 Fit -0.061286 832 Fit -0.059712 833 Fit -0.057530 834 Fit -0.057899 835 Fit -0.063963 836 Fit -0.064252 837 Fit -0.061587 838 Fit -0.059773 839 Fit -0.069219 840 Fit -0.066552 841 Fit -0.074212 842 Fit -0.070113 843 Fit -0.068317 844 Fit -0.085519 845 Fit -0.079901 846 Fit -0.058243 847 Fit -0.067283 848 Fit -0.053068 849 Fit -0.054533 850 Fit -0.060752 851 Fit -0.072085 852 Fit -0.066114 853 Fit -0.056678 854 Fit -0.055829 855 Fit -0.061950 856 Fit -0.073582 857 Fit -0.065777 858 Fit -0.061586 859 Fit -0.068429 860 Fit -0.076430 861 Fit -0.071290 862 Fit -0.052492 863 Fit -0.054019 864 Fit -0.048805 865 Fit -0.047395 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1818 Fit -0.045508 1819 Fit -0.044363 1820 Fit -0.054315 1821 Fit -0.053451 1822 Fit -0.051116 1823 Fit -0.048818 1824 Fit -0.047147 1825 Fit -0.061003 1826 Fit -0.056815 1827 Fit -0.054542 1828 Fit -0.062706 1829 Fit -0.075986 1830 Fit -0.068300 1831 Fit -0.063306 1832 Fit -0.061392 1833 Fit -0.076012 1834 Fit -0.086982 1835 Fit -0.088651 1836 Fit -0.077671 1837 Fit -0.073474 1838 Fit -0.051146 1839 Fit -0.051467 1840 Fit -0.051753 1841 Fit -0.053898 1842 Fit -0.052954 1843 Fit -0.051114 1844 Fit -0.051560 1845 Fit -0.054218 1846 Fit -0.050448 1847 Fit -0.052801 1848 Fit -0.058893 1849 Fit -0.060621 1850 Fit -0.058574 1851 Fit -0.056073 1852 Fit -0.064329 1853 Fit -0.069242 1854 Fit -0.076197 1855 Fit -0.085445 1856 Fit -0.083738 1857 Fit -0.104290 1858 Fit -0.112122 1859 Fit -0.086658 1860 Fit -0.102140 1861 Fit -0.116631 1862 Fit -0.097581 1863 Fit -0.059267 1864 Fit -0.058888 1865 Fit -0.056744 1866 Fit -0.061514 1867 Fit -0.063042 1868 Fit -0.060748 1869 Fit -0.058126 1870 Fit 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1923 Fit -0.047821 1924 Fit -0.049296 1925 Fit -0.054211 1926 Fit -0.052063 1927 Fit -0.090918 1928 Fit -0.089581 1929 Fit -0.100710 1930 Fit -0.095885 1931 Fit -0.122838 1932 Fit -0.109474 1933 Fit -0.116262 1934 Fit -0.118621 1935 Fit -0.124849 1936 Fit -0.050419 1937 Fit -0.047142 1938 Fit -0.050447 1939 Fit -0.056079 1940 Fit -0.062459 1941 Fit -0.050147 1942 Fit -0.053387 1943 Fit -0.059359 1944 Fit -0.068736 1945 Fit -0.080949 1946 Fit -0.056766 1947 Fit -0.060714 1948 Fit -0.068561 1949 Fit -0.082473 1950 Fit -0.075019 1951 Fit -0.089522 1952 Fit -0.083272 1953 Fit -0.082730 1954 Fit -0.073785 1955 Fit -0.072818 1956 Fit -0.077629 1957 Fit -0.079260 1958 Fit -0.070442 1959 Fit -0.066823 1960 Fit -0.067748 1961 Fit -0.072971 1962 Fit -0.066458 1963 Fit -0.064072 1964 Fit -0.065560 1965 Fit -0.071105 1966 Fit -0.064162 1967 Fit -0.098218 1968 Fit -0.069677 1969 Fit -0.080339 1970 Fit -0.099183 1971 Fit -0.067329 1972 Fit -0.072208 1973 Fit -0.084560 1974 Fit -0.105743 1975 Fit -0.128336 1976 Fit -0.126978 1977 Fit -0.073930 1978 Fit -0.075017 1979 Fit -0.087657 1980 Fit -0.100660 1981 Fit -0.095027 1982 Fit -0.083455 1983 Fit -0.053868 1984 Fit -0.052844 1985 Fit -0.056968 1986 Fit -0.061896 1987 Fit -0.057131 1988 Fit -0.061341 1989 Fit -0.067574 1990 Fit -0.075191 1991 Fit -0.066675 1992 Fit -0.071802 1993 Fit -0.080894 1994 Fit -0.094376 1995 Fit -0.083379 1996 Fit -0.092477 1997 Fit -0.112242 1998 Fit -0.053011 1999 Fit -0.057711 2000 Fit -0.052855 2001 Fit -0.050258 2002 Fit -0.049747 2003 Fit -0.066267 2004 Fit -0.060022 2005 Fit -0.055837 2006 Fit -0.053836 2007 Fit -0.053661 2008 Fit -0.077819 2009 Fit -0.069727 2010 Fit -0.064527 2011 Fit -0.062285 2012 Fit -0.062653 2013 Fit -0.082833 2014 Fit -0.078069 ----------------------------------------------------------------- Leave Link 602 at Wed Jun 21 16:35:41 2006, MaxMem= 117964800 cpu: 3.6 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053705086 -0.052515060 0.126649370 2 6 0.019923473 -0.003185384 -0.002117049 3 8 -0.035490493 0.014634939 -0.007867453 4 7 0.037024044 -0.010529480 0.006161426 5 6 -0.016388759 0.001323263 -0.015874539 6 6 -0.057777468 -0.047648257 0.019582386 7 8 0.044326161 0.041141042 -0.022481652 8 6 -0.010366554 -0.002097279 -0.000595852 9 8 0.040754983 -0.027673595 0.006835387 10 1 -0.031075521 0.023689390 0.007568509 11 7 0.006116711 -0.025720714 0.012278940 12 6 -0.020018472 0.082960020 0.081799584 13 1 0.009364580 0.008138040 -0.010620886 14 6 0.039287010 -0.094338208 -0.062333337 15 6 -0.064979960 0.067765200 0.020136510 16 8 0.062883800 -0.011986394 -0.004375133 17 7 0.384169125 0.592564208 0.217751201 18 6 -0.451939227 -0.614862656 -0.285773512 19 15 -0.172635340 -0.056927468 0.066703188 20 8 0.073389504 0.021852444 -0.040485281 21 8 0.052316297 0.030316411 0.001929897 22 6 -0.057779263 0.018716624 -0.042133112 23 6 0.009665271 0.024748902 0.004427491 24 6 0.059709598 -0.000982761 -0.083452927 25 6 -0.071405464 0.069088372 -0.033683012 26 6 0.080057347 -0.070873905 0.023245093 27 6 -0.064036797 -0.002598473 0.086401535 28 6 0.008304748 -0.050674811 0.084599578 29 1 0.018721941 0.012145993 0.010594800 30 1 -0.004650459 0.002563483 -0.001068461 31 1 0.003137671 0.000455792 0.003905339 32 1 0.008539088 0.001932896 0.000157011 33 1 -0.004576047 0.005398941 -0.004959610 34 1 -0.013489236 -0.000651138 -0.005340491 35 1 0.006980434 0.010210734 -0.014676655 36 1 0.000666906 0.007378162 -0.004839783 37 1 0.093129476 -0.039156488 -0.014915001 38 1 -0.058776872 0.010988383 0.061852690 39 1 0.069160415 -0.052510974 0.007962999 40 1 -0.068455735 0.053082019 -0.008005892 41 1 0.060599430 -0.009990834 -0.062330156 42 1 -0.009072970 0.045908264 -0.073738675 43 1 0.006261806 0.002786575 0.028484878 44 1 -0.000798900 0.005053401 0.038810200 45 1 0.021594688 -0.075175060 -0.057870084 46 1 0.060636692 -0.015884563 -0.148843551 47 1 -0.085518631 0.055564434 0.032029128 48 1 0.010830455 -0.029025360 0.099997974 49 1 -0.042024573 0.084600927 -0.041483009 ------------------------------------------------------------------- Cartesian Forces: Max 0.614862656 RMS 0.101797146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.786274565 RMS 0.056611095 Search for a local minimum. Step number 1 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00289 0.00319 0.00353 0.00458 Eigenvalues --- 0.00466 0.00743 0.01063 0.01121 0.01227 Eigenvalues --- 0.01243 0.01304 0.01366 0.01429 0.01466 Eigenvalues --- 0.01663 0.01910 0.01961 0.01974 0.01995 Eigenvalues --- 0.02017 0.02052 0.02145 0.02155 0.02446 Eigenvalues --- 0.02572 0.02585 0.03382 0.03611 0.04429 Eigenvalues --- 0.04505 0.04557 0.04745 0.04853 0.04884 Eigenvalues --- 0.05193 0.05196 0.05953 0.06001 0.06009 Eigenvalues --- 0.06210 0.06646 0.06662 0.06877 0.07223 Eigenvalues --- 0.07561 0.08191 0.09945 0.10113 0.11449 Eigenvalues --- 0.13303 0.13902 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16221 Eigenvalues --- 0.16623 0.16827 0.18330 0.20637 0.21223 Eigenvalues --- 0.21952 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22117 0.23481 0.24984 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25860 0.27018 0.28871 Eigenvalues --- 0.29078 0.29313 0.30053 0.30113 0.32653 Eigenvalues --- 0.32698 0.33679 0.33680 0.34833 0.34834 Eigenvalues --- 0.34885 0.34892 0.35186 0.35532 0.38572 Eigenvalues --- 0.39319 0.41086 0.41981 0.42796 0.44795 Eigenvalues --- 0.46417 0.46979 0.50041 0.50046 0.50048 Eigenvalues --- 0.50050 0.50053 0.50054 0.50058 0.50060 Eigenvalues --- 0.50065 0.50100 0.50293 0.51835 0.52878 Eigenvalues --- 0.54229 0.56543 0.58392 0.58689 0.58926 Eigenvalues --- 0.59243 0.75564 0.87224 0.87967 0.90188 Eigenvalues --- 2.054201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.43406429D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04448281 RMS(Int)= 0.00063776 Iteration 2 RMS(Cart)= 0.00107145 RMS(Int)= 0.00005221 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00005221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89841 -0.01969 0.00000 -0.01372 -0.01372 2.88470 R2 2.05850 -0.00244 0.00000 -0.00157 -0.00157 2.05693 R3 1.78245 0.15803 0.00000 0.07802 0.07802 1.86047 R4 1.86518 0.09476 0.00000 0.05134 0.05134 1.91652 R5 2.32846 -0.03803 0.00000 -0.01446 -0.01446 2.31401 R6 2.51800 0.00076 0.00000 0.00038 0.00038 2.51838 R7 2.78119 -0.02326 0.00000 -0.01489 -0.01489 2.76630 R8 1.83768 0.03818 0.00000 0.02008 0.02008 1.85776 R9 2.87739 0.00497 0.00000 0.00341 0.00341 2.88080 R10 2.90274 -0.00938 0.00000 -0.00655 -0.00655 2.89618 R11 2.05374 -0.00032 0.00000 -0.00021 -0.00021 2.05353 R12 2.34239 -0.06356 0.00000 -0.02470 -0.02470 2.31769 R13 2.51993 0.01101 0.00000 0.00546 0.00546 2.52539 R14 2.70104 -0.01493 0.00000 -0.00894 -0.00894 2.69210 R15 2.05946 -0.00748 0.00000 -0.00483 -0.00483 2.05463 R16 2.05945 -0.00540 0.00000 -0.00349 -0.00349 2.05597 R17 2.99524 0.03502 0.00000 0.01817 0.01817 3.01341 R18 2.73541 -0.01137 0.00000 -0.00701 -0.00701 2.72839 R19 1.84757 0.01564 0.00000 0.00832 0.00832 1.85589 R20 2.09585 -0.01317 0.00000 -0.00874 -0.00874 2.08711 R21 2.09664 -0.01810 0.00000 -0.01202 -0.01202 2.08462 R22 1.86517 0.09291 0.00000 0.05034 0.05034 1.91551 R23 2.89354 -0.02011 0.00000 -0.01396 -0.01396 2.87958 R24 2.05861 0.00116 0.00000 0.00075 0.00075 2.05936 R25 1.86465 0.09904 0.00000 0.05363 0.05363 1.91828 R26 1.86500 0.09279 0.00000 0.05026 0.05026 1.91526 R27 2.33885 -0.06390 0.00000 -0.02470 -0.02470 2.31415 R28 2.53786 0.02009 0.00000 0.01018 0.01018 2.54805 R29 2.03008 0.78627 0.00000 0.16099 0.16099 2.19107 R30 1.86271 0.01794 0.00000 0.00970 0.00970 1.87241 R31 3.40769 0.03540 0.00000 0.02579 0.02579 3.43348 R32 2.94336 0.02984 0.00000 0.02138 0.02138 2.96475 R33 2.07873 -0.00944 0.00000 -0.00619 -0.00619 2.07254 R34 2.95936 -0.05181 0.00000 -0.02579 -0.02579 2.93357 R35 2.84100 -0.01159 0.00000 -0.00494 -0.00494 2.83606 R36 2.87858 0.00049 0.00000 0.00034 0.00034 2.87892 R37 1.86512 0.09574 0.00000 0.05187 0.05187 1.91699 R38 2.07875 -0.01205 0.00000 -0.00790 -0.00790 2.07085 R39 2.65587 -0.00881 0.00000 -0.00501 -0.00501 2.65086 R40 2.62508 -0.00045 0.00000 -0.00017 -0.00017 2.62491 R41 2.67003 -0.02897 0.00000 -0.01689 -0.01689 2.65314 R42 1.86515 0.08597 0.00000 0.04658 0.04658 1.91173 R43 2.69201 -0.03264 0.00000 -0.01935 -0.01935 2.67267 R44 1.86524 0.08710 0.00000 0.04719 0.04719 1.91243 R45 2.64692 -0.01060 0.00000 -0.00612 -0.00611 2.64080 R46 1.86507 0.08696 0.00000 0.04711 0.04711 1.91217 R47 2.62854 -0.00863 0.00000 -0.00488 -0.00488 2.62366 R48 1.86511 0.08740 0.00000 0.04735 0.04735 1.91246 R49 1.86505 0.08733 0.00000 0.04731 0.04731 1.91235 A1 1.80790 0.01617 0.00000 0.01311 0.01305 1.82096 A2 1.95444 -0.01604 0.00000 -0.01283 -0.01282 1.94162 A3 2.28390 -0.04750 0.00000 -0.04038 -0.04046 2.24343 A4 1.84767 0.00087 0.00000 0.00109 0.00114 1.84882 A5 1.91047 0.00956 0.00000 0.00715 0.00705 1.91752 A6 1.62128 0.04387 0.00000 0.03806 0.03803 1.65932 A7 2.10149 -0.00762 0.00000 -0.00562 -0.00562 2.09587 A8 2.05312 -0.00440 0.00000 -0.00325 -0.00325 2.04988 A9 2.12857 0.01202 0.00000 0.00887 0.00887 2.13743 A10 2.11202 0.00468 0.00000 0.00361 0.00361 2.11562 A11 2.07151 0.00782 0.00000 0.00681 0.00681 2.07832 A12 2.09965 -0.01250 0.00000 -0.01041 -0.01041 2.08924 A13 1.93531 0.00705 0.00000 0.00593 0.00594 1.94126 A14 1.94250 -0.01559 0.00000 -0.01310 -0.01309 1.92940 A15 1.86855 0.00466 0.00000 0.00403 0.00402 1.87256 A16 1.87594 0.00563 0.00000 0.00436 0.00437 1.88031 A17 1.93172 -0.00358 0.00000 -0.00243 -0.00245 1.92927 A18 1.91038 0.00156 0.00000 0.00097 0.00097 1.91135 A19 2.08643 0.01360 0.00000 0.01002 0.01002 2.09645 A20 2.02488 -0.00415 0.00000 -0.00308 -0.00308 2.02180 A21 2.17122 -0.00957 0.00000 -0.00707 -0.00708 2.16415 A22 1.95870 -0.01803 0.00000 -0.01396 -0.01395 1.94474 A23 1.89108 0.00045 0.00000 -0.00004 -0.00005 1.89103 A24 1.89032 0.01331 0.00000 0.01121 0.01121 1.90153 A25 1.90177 0.00843 0.00000 0.00663 0.00661 1.90839 A26 1.91817 -0.00087 0.00000 -0.00157 -0.00153 1.91664 A27 1.90296 -0.00308 0.00000 -0.00208 -0.00210 1.90086 A28 2.01885 0.00164 0.00000 0.00121 0.00121 2.02006 A29 2.12138 0.00301 0.00000 0.00233 0.00232 2.12371 A30 2.07567 -0.00026 0.00000 -0.00011 -0.00011 2.07556 A31 2.08608 -0.00274 0.00000 -0.00220 -0.00220 2.08388 A32 1.90932 0.00152 0.00000 0.00140 0.00138 1.91070 A33 1.90856 0.00070 0.00000 0.00065 0.00062 1.90918 A34 2.14111 -0.03438 0.00000 -0.02932 -0.02936 2.11175 A35 1.85434 0.00258 0.00000 0.00260 0.00260 1.85694 A36 1.81446 0.01729 0.00000 0.01454 0.01451 1.82896 A37 1.81562 0.01711 0.00000 0.01430 0.01425 1.82987 A38 1.87052 0.01765 0.00000 0.01475 0.01479 1.88530 A39 2.03748 -0.02538 0.00000 -0.02091 -0.02098 2.01650 A40 2.19759 -0.04191 0.00000 -0.03588 -0.03600 2.16159 A41 1.78490 0.00798 0.00000 0.00759 0.00769 1.79260 A42 1.90466 0.00628 0.00000 0.00445 0.00442 1.90908 A43 1.62160 0.04442 0.00000 0.03798 0.03780 1.65940 A44 2.09466 0.01114 0.00000 0.00822 0.00822 2.10288 A45 2.03745 -0.01281 0.00000 -0.00945 -0.00945 2.02800 A46 2.15085 0.00166 0.00000 0.00123 0.00123 2.15208 A47 2.14554 0.02791 0.00000 0.02151 0.02151 2.16706 A48 2.08030 -0.02920 0.00000 -0.02367 -0.02367 2.05663 A49 2.05734 0.00129 0.00000 0.00216 0.00216 2.05950 A50 2.01126 0.01003 0.00000 0.00812 0.00820 2.01946 A51 2.14121 -0.03372 0.00000 -0.02799 -0.02800 2.11321 A52 2.02388 -0.00272 0.00000 -0.00336 -0.00323 2.02065 A53 1.80113 0.01845 0.00000 0.01472 0.01475 1.81587 A54 1.84808 -0.01201 0.00000 -0.01040 -0.01058 1.83750 A55 1.57444 0.02326 0.00000 0.02211 0.02216 1.59660 A56 1.71668 0.01225 0.00000 0.00365 0.00345 1.72013 A57 2.01220 -0.02406 0.00000 -0.02126 -0.02148 1.99072 A58 2.03065 -0.01810 0.00000 -0.01521 -0.01521 2.01544 A59 2.07908 -0.02431 0.00000 -0.01831 -0.01846 2.06062 A60 1.90133 -0.01400 0.00000 -0.00853 -0.00852 1.89281 A61 1.73882 0.06178 0.00000 0.05472 0.05487 1.79368 A62 2.09244 -0.02107 0.00000 -0.01576 -0.01579 2.07665 A63 1.70472 0.03696 0.00000 0.03189 0.03193 1.73665 A64 2.00994 -0.02156 0.00000 -0.01975 -0.01966 1.99028 A65 2.02028 -0.02161 0.00000 -0.01991 -0.01979 2.00049 A66 1.72479 0.03148 0.00000 0.02666 0.02661 1.75140 A67 1.92277 -0.00953 0.00000 -0.00787 -0.00765 1.91513 A68 2.10776 0.00236 0.00000 0.00165 0.00165 2.10942 A69 2.10704 -0.00193 0.00000 -0.00151 -0.00151 2.10553 A70 2.06835 -0.00043 0.00000 -0.00013 -0.00013 2.06822 A71 2.11274 -0.00219 0.00000 -0.00166 -0.00166 2.11108 A72 2.08051 0.00374 0.00000 0.00307 0.00307 2.08358 A73 2.08994 -0.00155 0.00000 -0.00141 -0.00141 2.08853 A74 2.10982 0.00005 0.00000 0.00020 0.00020 2.11002 A75 2.06445 0.00384 0.00000 0.00318 0.00318 2.06763 A76 2.10891 -0.00389 0.00000 -0.00338 -0.00338 2.10554 A77 2.09195 0.00237 0.00000 0.00166 0.00167 2.09362 A78 2.10309 -0.00357 0.00000 -0.00285 -0.00285 2.10024 A79 2.08814 0.00120 0.00000 0.00119 0.00118 2.08933 A80 2.09617 -0.00055 0.00000 -0.00046 -0.00046 2.09571 A81 2.11416 -0.00372 0.00000 -0.00316 -0.00316 2.11100 A82 2.07285 0.00427 0.00000 0.00362 0.00362 2.07647 A83 2.08734 0.00075 0.00000 0.00038 0.00038 2.08772 A84 2.10390 -0.00118 0.00000 -0.00087 -0.00087 2.10302 A85 2.09195 0.00043 0.00000 0.00049 0.00049 2.09244 D1 0.92143 0.00587 0.00000 0.00612 0.00607 0.92750 D2 -2.22088 0.00457 0.00000 0.00467 0.00461 -2.21627 D3 -1.06176 0.00308 0.00000 0.00334 0.00337 -1.05839 D4 2.07911 0.00179 0.00000 0.00189 0.00192 2.08103 D5 -3.06719 -0.00727 0.00000 -0.00759 -0.00757 -3.07475 D6 0.07368 -0.00857 0.00000 -0.00904 -0.00902 0.06466 D7 3.14118 -0.00167 0.00000 -0.00179 -0.00178 3.13939 D8 -0.00150 -0.00248 0.00000 -0.00269 -0.00269 -0.00419 D9 -0.00115 -0.00300 0.00000 -0.00328 -0.00328 -0.00443 D10 3.13936 -0.00381 0.00000 -0.00418 -0.00419 3.13517 D11 -0.88502 -0.00439 0.00000 -0.00527 -0.00528 -0.89030 D12 -2.97235 -0.00587 0.00000 -0.00606 -0.00605 -2.97840 D13 1.22383 -0.00171 0.00000 -0.00223 -0.00222 1.22161 D14 2.25767 -0.00357 0.00000 -0.00436 -0.00437 2.25330 D15 0.17034 -0.00505 0.00000 -0.00515 -0.00515 0.16519 D16 -1.91667 -0.00090 0.00000 -0.00132 -0.00131 -1.91798 D17 -0.70095 0.00278 0.00000 0.00157 0.00156 -0.69939 D18 2.47760 0.00638 0.00000 0.00552 0.00552 2.48312 D19 1.42581 -0.00849 0.00000 -0.00813 -0.00813 1.41768 D20 -1.67883 -0.00490 0.00000 -0.00418 -0.00417 -1.68300 D21 -2.77200 -0.00522 0.00000 -0.00568 -0.00569 -2.77769 D22 0.40654 -0.00162 0.00000 -0.00174 -0.00172 0.40482 D23 -1.26394 0.00104 0.00000 0.00082 0.00079 -1.26314 D24 0.83669 0.00061 0.00000 0.00035 0.00035 0.83703 D25 2.89861 0.00455 0.00000 0.00405 0.00407 2.90268 D26 2.89697 -0.00182 0.00000 -0.00136 -0.00138 2.89560 D27 -1.28558 -0.00225 0.00000 -0.00183 -0.00182 -1.28741 D28 0.77634 0.00170 0.00000 0.00187 0.00189 0.77824 D29 0.79802 -0.00173 0.00000 -0.00157 -0.00158 0.79644 D30 2.89865 -0.00216 0.00000 -0.00204 -0.00203 2.89662 D31 -1.32261 0.00179 0.00000 0.00167 0.00169 -1.32092 D32 -3.14004 -0.00305 0.00000 -0.00342 -0.00341 3.13974 D33 0.01236 -0.00445 0.00000 -0.00498 -0.00497 0.00740 D34 0.04052 0.00019 0.00000 0.00033 0.00032 0.04083 D35 -3.09027 -0.00121 0.00000 -0.00123 -0.00124 -3.09151 D36 1.92076 -0.01084 0.00000 -0.01136 -0.01139 1.90938 D37 -0.17365 -0.00565 0.00000 -0.00691 -0.00690 -0.18056 D38 -2.25782 -0.00650 0.00000 -0.00748 -0.00746 -2.26528 D39 -3.05049 0.00354 0.00000 0.00318 0.00312 -3.04736 D40 -0.81924 -0.03111 0.00000 -0.02861 -0.02848 -0.84772 D41 1.20761 0.01986 0.00000 0.01720 0.01713 1.22474 D42 -2.60057 -0.00287 0.00000 -0.00293 -0.00292 -2.60349 D43 -0.57640 0.00147 0.00000 0.00134 0.00133 -0.57507 D44 1.55357 -0.00123 0.00000 -0.00134 -0.00133 1.55225 D45 0.53015 -0.00145 0.00000 -0.00136 -0.00135 0.52880 D46 2.55433 0.00289 0.00000 0.00292 0.00290 2.55723 D47 -1.59889 0.00019 0.00000 0.00024 0.00025 -1.59864 D48 -2.74280 0.00643 0.00000 0.00654 0.00649 -2.73631 D49 0.37657 0.00633 0.00000 0.00644 0.00639 0.38295 D50 1.55293 -0.00146 0.00000 -0.00138 -0.00128 1.55165 D51 -1.61089 -0.00156 0.00000 -0.00148 -0.00138 -1.61227 D52 -0.46798 -0.00488 0.00000 -0.00507 -0.00512 -0.47310 D53 2.65139 -0.00498 0.00000 -0.00517 -0.00522 2.64617 D54 -3.13446 -0.00505 0.00000 -0.00546 -0.00545 -3.13991 D55 0.00605 -0.00325 0.00000 -0.00358 -0.00359 0.00246 D56 -0.01587 -0.00503 0.00000 -0.00547 -0.00546 -0.02133 D57 3.12463 -0.00323 0.00000 -0.00359 -0.00360 3.12104 D58 -1.85182 0.00222 0.00000 0.00153 0.00156 -1.85026 D59 2.21425 -0.00272 0.00000 -0.00138 -0.00133 2.21292 D60 0.32071 -0.00830 0.00000 -0.00900 -0.00907 0.31164 D61 1.29085 0.00047 0.00000 -0.00031 -0.00029 1.29056 D62 -0.92627 -0.00448 0.00000 -0.00322 -0.00318 -0.92945 D63 -2.81981 -0.01006 0.00000 -0.01084 -0.01092 -2.83073 D64 -1.08384 -0.00085 0.00000 -0.00248 -0.00244 -1.08628 D65 3.01456 0.03425 0.00000 0.03234 0.03225 3.04681 D66 1.03928 -0.02054 0.00000 -0.02107 -0.02104 1.01824 D67 1.29607 -0.02204 0.00000 -0.02080 -0.02070 1.27537 D68 -0.88872 0.01305 0.00000 0.01402 0.01399 -0.87472 D69 -2.86400 -0.04173 0.00000 -0.03938 -0.03930 -2.90330 D70 2.93756 0.00536 0.00000 0.00466 0.00466 2.94222 D71 0.75277 0.04046 0.00000 0.03948 0.03935 0.79213 D72 -1.22250 -0.01432 0.00000 -0.01392 -0.01394 -1.23645 D73 -1.08861 0.00799 0.00000 0.00663 0.00675 -1.08186 D74 1.10475 -0.00237 0.00000 -0.00253 -0.00250 1.10225 D75 3.13965 0.00007 0.00000 -0.00046 -0.00052 3.13914 D76 2.88858 0.00342 0.00000 0.00378 0.00397 2.89255 D77 -1.20125 -0.00693 0.00000 -0.00538 -0.00528 -1.20653 D78 0.83366 -0.00450 0.00000 -0.00331 -0.00329 0.83037 D79 1.03188 0.00873 0.00000 0.00799 0.00794 1.03982 D80 -3.05795 -0.00162 0.00000 -0.00117 -0.00131 -3.05926 D81 -1.02305 0.00082 0.00000 0.00090 0.00068 -1.02237 D82 -0.72498 0.00948 0.00000 0.00840 0.00851 -0.71647 D83 2.40846 0.01087 0.00000 0.00997 0.01007 2.41853 D84 -2.76059 -0.00643 0.00000 -0.00620 -0.00628 -2.76687 D85 0.37284 -0.00503 0.00000 -0.00464 -0.00472 0.36812 D86 1.47128 -0.00555 0.00000 -0.00501 -0.00503 1.46625 D87 -1.67847 -0.00416 0.00000 -0.00345 -0.00347 -1.68194 D88 3.13373 0.00168 0.00000 0.00186 0.00186 3.13560 D89 -0.00788 0.00177 0.00000 0.00197 0.00197 -0.00592 D90 0.00012 0.00032 0.00000 0.00034 0.00034 0.00046 D91 -3.14150 0.00041 0.00000 0.00045 0.00045 -3.14105 D92 -3.13219 -0.00188 0.00000 -0.00208 -0.00208 -3.13427 D93 0.00948 -0.00145 0.00000 -0.00160 -0.00160 0.00788 D94 0.00142 -0.00050 0.00000 -0.00055 -0.00055 0.00088 D95 -3.14009 -0.00007 0.00000 -0.00007 -0.00007 -3.14016 D96 -0.00159 -0.00006 0.00000 -0.00006 -0.00006 -0.00165 D97 3.13994 0.00011 0.00000 0.00012 0.00012 3.14006 D98 3.14003 -0.00015 0.00000 -0.00017 -0.00017 3.13986 D99 -0.00163 0.00002 0.00000 0.00002 0.00002 -0.00161 D100 -0.00152 0.00044 0.00000 0.00048 0.00048 -0.00104 D101 3.14013 0.00023 0.00000 0.00024 0.00024 3.14037 D102 3.13999 0.00000 0.00000 0.00000 0.00000 3.13998 D103 -0.00155 -0.00022 0.00000 -0.00024 -0.00024 -0.00179 D104 0.00149 -0.00001 0.00000 -0.00001 -0.00001 0.00148 D105 -3.14014 0.00009 0.00000 0.00010 0.00010 -3.14004 D106 -3.14004 -0.00018 0.00000 -0.00019 -0.00019 -3.14023 D107 0.00152 -0.00008 0.00000 -0.00008 -0.00008 0.00143 D108 0.00003 -0.00017 0.00000 -0.00019 -0.00019 -0.00016 D109 -3.14153 -0.00027 0.00000 -0.00030 -0.00030 3.14136 D110 3.14157 0.00004 0.00000 0.00004 0.00004 -3.14157 D111 0.00001 -0.00006 0.00000 -0.00006 -0.00006 -0.00006 Item Value Threshold Converged? Maximum Force 0.786275 0.000450 NO RMS Force 0.056611 0.000300 NO Maximum Displacement 0.161470 0.001800 NO RMS Displacement 0.044697 0.001200 NO Predicted change in Energy=-1.887196D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016989 -4.325083 -1.492838 2 6 0 0.194816 -3.792821 -0.732265 3 8 0 1.263806 -4.387534 -0.787284 4 7 0 0.033874 -2.674541 -0.025471 5 6 0 1.139960 -2.093198 0.737093 6 6 0 1.800114 -3.134906 1.633197 7 8 0 1.113269 -3.956627 2.230893 8 6 0 0.636281 -0.957382 1.634354 9 8 0 0.299006 0.197677 0.871748 10 1 0 -0.845336 -2.234745 -0.020628 11 7 0 3.128820 -3.047758 1.746592 12 6 0 3.882011 -3.968601 2.564711 13 1 0 3.600669 -2.333125 1.265792 14 6 0 -0.196768 5.106706 0.819993 15 6 0 -1.145463 4.004098 0.365880 16 8 0 -2.354826 4.195318 0.343380 17 7 0 -0.571340 2.847827 -0.023372 18 6 0 -1.160663 1.921126 -0.395231 19 15 0 -1.257330 0.529439 0.768838 20 8 0 -2.139540 -0.687486 0.380660 21 8 0 -1.899278 1.013818 2.035964 22 6 0 -0.822998 1.244757 -1.769959 23 6 0 -0.983580 2.054613 -3.050298 24 6 0 -2.084520 2.905051 -3.230478 25 6 0 -0.036757 1.972435 -4.063318 26 6 0 -2.230789 3.657726 -4.406597 27 6 0 -0.175871 2.728514 -5.250447 28 6 0 -1.270044 3.566694 -5.417316 29 1 0 0.417023 2.787259 0.011652 30 1 0 -1.104301 -5.360825 -1.169728 31 1 0 1.854891 -1.699254 0.019765 32 1 0 -0.244674 -1.307058 2.167068 33 1 0 1.410138 -0.708808 2.357565 34 1 0 4.773778 -3.457484 2.968838 35 1 0 3.273388 -4.267511 3.434846 36 1 0 0.783820 4.906496 0.388767 37 1 0 0.125635 0.940642 -1.578455 38 1 0 -2.781893 2.975472 -2.501002 39 1 0 0.756642 1.357784 -3.933324 40 1 0 -3.029408 4.267274 -4.527251 41 1 0 0.513991 2.670091 -5.988610 42 1 0 -1.366653 4.106551 -6.267793 43 1 0 -1.449100 0.376949 -2.006138 44 1 0 -2.194853 2.107977 -0.708886 45 1 0 4.233640 -4.839052 2.182422 46 1 0 -0.844043 -4.357883 -2.461490 47 1 0 -1.939291 -3.912453 -1.580354 48 1 0 -0.001573 5.133399 1.815801 49 1 0 -0.402691 6.096041 0.742416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526515 0.000000 3 O 2.388249 1.224520 0.000000 4 N 2.445765 1.332670 2.242194 0.000000 5 C 3.821823 2.437422 2.757361 1.463861 0.000000 6 C 4.373179 2.933469 2.777667 2.466317 1.524454 7 O 4.305803 3.106557 3.052497 2.810697 2.388413 8 C 4.884060 3.719608 4.245475 2.463036 1.532595 9 O 5.270528 4.302067 4.970652 3.020750 2.444063 10 H 2.562495 2.003981 3.109781 0.983084 2.129690 11 N 5.414167 3.912573 3.419621 3.585832 2.426074 12 C 6.371106 4.949379 4.273918 4.815786 3.791591 13 H 5.735914 4.209843 3.727821 3.808668 2.528275 14 C 9.745799 9.042368 9.739466 7.830441 7.323410 15 C 8.535021 7.987127 8.806466 6.793247 6.522115 16 O 8.818091 8.453878 9.382870 7.282644 7.205136 17 N 7.335433 6.722182 7.503450 5.555433 5.283994 18 C 6.343541 5.882185 6.769855 4.762751 4.763384 19 P 5.360907 4.800413 5.740581 3.544520 3.553342 20 O 4.242903 4.041154 5.161125 2.972719 3.585833 21 O 6.460243 5.928920 6.866617 4.646567 4.536253 22 C 5.580103 5.243085 6.086304 4.374742 4.613075 23 C 6.567139 6.399560 7.188409 5.705233 6.004839 24 C 7.512246 7.503194 8.388222 6.774327 7.149922 25 C 6.872187 6.662411 7.271387 6.156588 6.399842 26 C 8.584203 8.654186 9.488826 8.026242 8.419776 27 C 8.036189 7.942241 8.522360 7.519133 7.799420 28 C 8.817352 8.846354 9.546063 8.350162 8.701681 29 H 7.409811 6.625726 7.268631 5.475349 4.986760 30 H 1.088479 2.082719 2.588724 3.133830 4.398870 31 H 4.175002 2.775683 2.868372 2.066236 1.086681 32 H 4.806231 3.844255 4.526924 2.599005 2.140107 33 H 5.813260 4.531577 4.841953 3.381874 2.148363 34 H 7.361539 5.897245 5.224304 5.660881 4.477342 35 H 6.533968 5.202668 4.677522 5.000581 4.069032 36 H 9.591944 8.791003 9.380430 7.629294 7.017398 37 H 5.388950 4.809001 5.505528 3.935699 3.949026 38 H 7.578218 7.602567 8.574285 6.780815 7.180363 39 H 6.434027 6.090250 6.569890 5.661567 5.819708 40 H 9.331993 9.474316 10.359765 8.822614 9.249463 41 H 8.455076 8.336681 8.799209 8.022133 8.265339 42 H 9.696129 9.771404 10.445323 9.322621 9.684443 43 H 4.749663 4.659634 5.616561 3.928593 4.508900 44 H 6.586821 6.366355 7.359357 5.320410 5.555332 45 H 6.429682 5.089410 4.224090 5.215164 4.381729 46 H 0.984516 2.094933 2.692001 3.088457 4.392721 47 H 1.014181 2.299561 3.333840 2.800619 4.261694 48 H 10.071794 9.284859 9.951150 8.022186 7.395297 49 H 10.675840 10.016051 10.724856 8.814950 8.333274 6 7 8 9 10 6 C 0.000000 7 O 1.226468 0.000000 8 C 2.469031 3.094971 0.000000 9 O 3.733529 4.446183 1.424600 0.000000 10 H 3.247127 3.445339 2.562384 2.832407 0.000000 11 N 1.336381 2.263413 3.254999 4.393865 4.424700 12 C 2.428386 2.788819 4.524131 5.749949 5.660216 13 H 2.004954 3.123194 3.288784 4.178661 4.629419 14 C 8.518979 9.265573 6.174975 4.934272 7.417829 15 C 7.826103 8.482528 5.422170 4.102589 6.258005 16 O 8.524045 9.057847 6.096201 4.827332 6.614890 17 N 6.645383 7.363438 4.322733 2.929512 5.089953 18 C 6.200337 6.827538 3.953990 2.589623 4.184618 19 P 4.850001 5.280354 2.558422 1.594628 2.904085 20 O 4.804122 4.969046 3.057741 2.640300 2.056698 21 O 5.573117 5.815390 3.236662 2.618003 3.986669 22 C 6.135441 6.841809 4.309091 3.055141 3.894560 23 C 7.524306 8.271805 5.800175 4.525006 5.253247 24 C 8.673338 9.334616 6.781426 5.462538 6.185161 25 C 7.868247 8.723155 6.442071 5.255224 5.890459 26 C 9.943196 10.640365 8.124802 6.799465 7.475120 27 C 9.255742 10.115505 7.851490 6.641680 7.241072 28 C 10.200345 10.989797 8.592286 7.305102 7.934816 29 H 6.293996 7.133708 4.087001 2.731232 5.178332 30 H 4.609418 4.295767 5.502982 6.085543 3.340639 31 H 2.160384 3.245739 2.154595 2.597113 2.753108 32 H 2.794138 2.977969 1.087263 2.058560 2.451002 33 H 2.561784 3.263817 1.087970 2.064942 3.615446 34 H 3.275770 3.767364 5.015001 6.146672 6.481237 35 H 2.588295 2.492443 4.599246 5.945951 5.747724 36 H 8.200341 9.058526 5.996525 4.758286 7.336148 37 H 5.452402 6.282500 3.766351 2.566232 3.667792 38 H 8.684648 9.252952 6.652250 5.346357 6.086779 39 H 7.229056 8.146638 6.031046 4.964271 5.548133 40 H 10.773471 11.422208 8.871285 7.535858 8.207075 41 H 9.666646 10.575101 8.442931 7.295447 7.843595 42 H 11.175543 11.974662 9.596827 8.308234 8.916887 43 H 6.011262 6.580125 4.402549 3.371978 3.335824 44 H 6.995208 7.507689 4.785658 3.516672 4.599362 45 H 3.021227 3.243107 5.320595 6.524405 6.118157 46 H 5.025306 5.100052 5.525459 5.759354 3.235046 47 H 4.991457 4.883204 5.069553 5.283554 2.538540 48 H 8.464294 9.167537 6.126777 5.034177 7.640285 49 H 9.531853 10.274718 7.185110 5.941364 8.377361 11 12 13 14 15 11 N 0.000000 12 C 1.443803 0.000000 13 H 0.982095 2.107398 0.000000 14 C 8.855134 10.101567 8.364828 0.000000 15 C 8.360893 9.678547 7.968438 1.523807 0.000000 16 O 9.192472 10.511043 8.884781 2.390607 1.224594 17 N 7.182053 8.543664 6.775682 2.440103 1.348368 18 C 6.904845 8.299319 6.597570 3.543132 2.217722 19 P 5.743750 7.061894 5.660512 4.698806 3.499734 20 O 5.932308 7.196865 6.036687 6.126992 4.795765 21 O 6.470078 7.650318 6.484182 4.596614 3.507020 22 C 6.812392 8.252610 6.448710 4.691979 3.504248 23 C 8.121341 9.564591 7.674387 4.991343 3.936619 24 C 9.348052 10.790310 8.942947 4.981688 3.876019 25 C 8.305316 9.725400 7.756811 5.804824 4.997467 26 C 10.561755 12.005262 10.103079 5.792584 4.906571 27 C 9.656337 11.063202 9.074349 6.519699 5.840406 28 C 10.696848 12.125885 10.158525 6.513646 5.801051 29 H 6.664180 8.010362 6.158474 2.531795 2.011849 30 H 5.636889 6.383387 6.102087 10.693541 9.490077 31 H 2.534421 3.966850 2.236542 7.153374 6.453692 32 H 3.819333 4.926608 4.080659 6.553874 5.680147 33 H 2.966116 4.096255 2.937482 6.226274 5.719213 34 H 2.089891 1.104448 2.353876 10.132582 9.873602 35 H 2.087798 1.103134 2.924681 10.332250 9.867336 36 H 8.403146 9.648878 7.817667 1.089768 2.130019 37 H 5.998533 7.441562 5.557261 4.817944 3.844592 38 H 9.447640 10.876085 9.116307 4.717419 3.457598 39 H 7.569509 8.964527 6.981554 6.128412 5.394824 40 H 11.436546 12.879956 11.003751 6.109134 5.249880 41 H 9.968173 11.339095 9.337349 7.266316 6.701708 42 H 11.645762 13.067887 11.085965 7.252975 6.638150 43 H 6.838783 8.258160 6.599257 5.650306 4.344522 44 H 7.807207 9.196168 7.563783 3.914357 2.419010 45 H 2.149258 1.013644 2.742359 10.972823 10.508848 46 H 5.933635 6.910124 6.143919 10.038204 8.832191 47 H 6.123889 7.146487 6.425417 9.494382 8.190834 48 H 8.759879 9.924187 8.308287 1.015110 2.164736 49 H 9.853375 11.089474 9.346211 1.013512 2.251603 16 17 18 19 20 16 O 0.000000 17 N 2.265185 0.000000 18 C 2.672737 1.159463 0.000000 19 P 3.850218 2.544229 1.816918 0.000000 20 O 4.887690 3.888564 2.892242 1.552380 0.000000 21 O 3.632397 3.060698 2.698049 1.500776 2.385831 22 C 3.939354 2.384058 1.568876 2.673166 3.176792 23 C 4.240281 3.156171 2.664312 4.121516 4.541676 24 C 3.809241 3.546621 3.140103 4.724648 5.094081 25 C 5.452856 4.168123 3.836751 5.188619 5.589795 26 C 4.781910 4.756298 4.500223 6.125269 6.465835 27 C 6.179826 5.243371 5.019443 6.499021 6.872730 28 C 5.895552 5.486309 5.285943 6.891558 7.243659 29 H 3.126630 0.990836 1.845219 2.911106 4.329669 30 H 9.755674 8.305429 7.323240 6.202957 5.031454 31 H 7.250684 5.154067 4.730004 3.900526 4.136351 32 H 6.168851 4.708270 4.222035 2.520564 2.676871 33 H 6.502489 4.716437 4.593851 3.342559 4.063106 34 H 10.783107 8.790936 8.687001 7.557104 7.884512 35 H 10.623250 8.795979 8.522296 7.116583 7.172478 36 H 3.218530 2.498887 3.648027 4.844519 6.311793 37 H 4.520957 2.557619 2.003979 2.755261 3.408805 38 H 3.124247 3.322874 2.859074 4.358810 4.704663 39 H 6.001918 4.389930 4.063436 5.181945 5.584035 40 H 4.917650 5.323707 5.105900 6.720136 7.030583 41 H 7.116917 6.065772 5.886535 7.306371 7.673470 42 H 6.685205 6.419478 6.269410 7.894419 8.232986 43 H 4.573895 3.287410 2.250045 2.785771 2.703060 44 H 2.343042 1.911309 1.096742 2.356777 3.000797 45 H 11.331805 9.329602 9.024567 7.808308 7.816603 46 H 9.127267 7.611901 6.617827 5.872967 4.819537 47 H 8.343224 7.070847 6.003452 5.070916 3.779695 48 H 2.930158 2.988483 4.068274 4.885642 6.365001 49 H 2.753690 3.341522 4.393026 5.631888 7.011687 21 22 23 24 25 21 O 0.000000 22 C 3.961914 0.000000 23 C 5.271795 1.523457 0.000000 24 C 5.598793 2.545806 1.402775 0.000000 25 C 6.448967 2.531242 1.389041 2.399318 0.000000 26 C 6.971853 3.841374 2.442345 1.403984 2.787799 27 C 7.681282 3.838503 2.438686 2.784669 1.414314 28 C 7.903448 4.346775 2.823336 2.425573 2.428162 29 H 3.550800 2.662913 3.445867 4.096706 4.180339 30 H 7.179451 6.638760 7.651133 8.575094 7.955453 31 H 5.051693 4.363645 5.619050 6.876239 5.807857 32 H 2.853308 4.727198 6.250417 7.089456 7.043863 33 H 3.744744 5.083284 6.527739 7.516572 7.107061 34 H 8.086561 8.711554 9.988012 11.222728 10.103291 35 H 7.523682 8.617162 10.007404 11.161513 10.301284 36 H 5.006517 4.544260 4.804593 5.033100 5.394731 37 H 4.143628 1.014428 2.153511 3.387162 2.695461 38 H 5.021071 2.714235 2.093714 1.011644 3.314014 39 H 6.542524 2.681079 2.072119 3.310624 1.012016 40 H 7.412015 4.648281 3.355991 2.104777 3.799669 41 H 8.541714 4.649314 3.354878 3.796676 2.120565 42 H 8.876996 5.358725 3.835292 3.344281 3.344067 43 H 4.116655 1.095845 2.030157 2.879942 2.961803 44 H 2.969638 1.937269 2.636710 2.646871 3.990985 45 H 8.478811 8.843282 10.105610 11.366168 10.180467 46 H 7.084898 5.645195 6.440983 7.408126 6.579551 47 H 6.111260 5.280046 6.219324 7.015865 6.664583 48 H 4.541003 5.352939 5.841420 5.896537 6.675101 49 H 5.453626 5.479384 5.572725 5.366084 6.342958 26 27 28 29 30 26 C 0.000000 27 C 2.407947 0.000000 28 C 1.397452 1.388382 0.000000 29 H 5.223940 5.295721 5.738241 0.000000 30 H 9.647827 9.107780 9.887875 8.372656 0.000000 31 H 8.061185 7.176647 8.188850 4.711298 4.855802 32 H 8.473889 8.444531 9.073462 4.674087 5.320357 33 H 8.836112 8.497792 9.268877 4.325746 6.356529 34 H 12.413187 11.415877 12.497777 8.168420 7.436548 35 H 12.433567 11.673735 12.664056 8.345470 6.446829 36 H 5.800243 6.120894 6.302700 2.183556 10.555178 37 H 4.575333 4.095231 4.856019 2.454250 6.433374 38 H 2.097731 3.796286 3.337682 4.072091 8.607001 39 H 3.799799 2.117380 3.344992 4.209700 7.499352 40 H 1.011879 3.321667 2.092461 5.888122 10.376864 41 H 3.318434 1.012031 2.076789 6.002189 9.504531 42 H 2.100530 2.086131 1.011973 6.659840 10.755944 43 H 4.139655 4.204344 4.673614 3.655611 5.808659 44 H 4.009498 5.008705 5.015221 2.793294 7.562056 45 H 12.545886 11.487358 12.597743 8.799968 6.324774 46 H 8.364000 7.644721 8.468607 7.665493 1.655982 47 H 8.085805 7.789845 8.432545 7.278245 1.721512 48 H 6.772389 7.466305 7.508766 2.989071 10.966227 49 H 5.983282 6.877942 6.715072 3.486256 11.636509 31 32 33 34 35 31 H 0.000000 32 H 3.028680 0.000000 33 H 2.577615 1.769914 0.000000 34 H 4.506474 5.518336 4.386678 0.000000 35 H 4.502317 4.769519 4.158918 1.767619 0.000000 36 H 6.702185 6.544341 5.983317 9.619391 9.981931 37 H 3.537469 4.383860 4.456781 7.850262 7.884568 38 H 7.050326 6.824106 7.399509 11.330942 11.151751 39 H 5.116497 6.731923 6.653807 9.325450 9.605617 40 H 8.951603 9.145590 9.584971 13.294847 13.265097 41 H 7.549156 9.105403 9.048684 11.658852 12.022734 42 H 9.144348 10.085280 10.261338 13.425158 13.630705 43 H 4.396732 4.658558 5.328792 8.841802 8.571885 44 H 5.605922 4.872040 5.507574 9.646856 9.365844 45 H 4.493759 5.703554 5.006172 1.678967 1.678485 46 H 4.528706 5.575870 6.451385 7.865055 7.192231 47 H 4.674874 4.868571 6.081877 8.122034 7.242260 48 H 7.304611 6.454608 6.034718 9.896299 10.085821 49 H 8.147731 7.540588 7.225028 11.091557 11.321041 36 37 38 39 40 36 H 0.000000 37 H 4.475619 0.000000 38 H 4.979351 3.666790 0.000000 39 H 5.592367 2.473374 4.146046 0.000000 40 H 6.254323 5.451255 2.415720 4.811659 0.000000 41 H 6.763524 4.753028 4.808275 2.450557 4.152377 42 H 7.040898 5.851478 4.179827 4.184956 2.412482 43 H 5.589124 1.726399 2.962019 3.088912 4.897756 44 H 4.231908 2.739249 2.075775 4.435213 4.465306 45 H 10.492576 8.026504 11.498651 9.375107 13.442350 46 H 9.828663 5.458424 7.585178 6.115336 9.134360 47 H 9.437512 5.274131 7.000078 6.370237 8.762448 48 H 1.644613 5.395958 5.569706 6.919725 7.081827 49 H 1.716944 5.678355 5.091004 6.757047 6.165503 41 42 43 44 45 41 H 0.000000 42 H 2.382894 0.000000 43 H 4.997230 5.663783 0.000000 44 H 5.960645 5.965036 2.288115 0.000000 45 H 11.704221 13.520105 8.777485 9.896788 0.000000 46 H 7.979802 9.295575 4.795004 6.834007 6.897848 47 H 8.293443 9.306151 4.338266 6.088543 7.288494 48 H 8.200154 8.262104 6.271075 4.509734 10.840721 49 H 7.608163 7.350532 6.430983 4.606818 11.964341 46 47 48 49 46 H 0.000000 47 H 1.474576 0.000000 48 H 10.444587 9.854748 0.000000 49 H 10.942775 10.388762 1.496574 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953850 3.014959 -1.967627 2 6 0 3.264305 2.107875 -0.779745 3 8 0 4.103200 2.444030 0.046515 4 7 0 2.590413 0.961699 -0.689423 5 6 0 2.824471 0.028938 0.414236 6 6 0 4.309680 -0.275214 0.574258 7 8 0 5.015988 -0.431824 -0.416108 8 6 0 2.101006 -1.297957 0.159684 9 8 0 0.691839 -1.161026 0.317742 10 1 0 1.923684 0.743886 -1.378251 11 7 0 4.746339 -0.401294 1.830979 12 6 0 6.129247 -0.691297 2.127677 13 1 0 4.105790 -0.301052 2.568651 14 6 0 -3.575660 -3.394870 1.387992 15 6 0 -3.187629 -2.492206 0.223253 16 8 0 -3.774197 -2.574303 -0.848581 17 7 0 -2.200261 -1.605224 0.460874 18 6 0 -1.797932 -0.852945 -0.324341 19 15 0 -0.166518 -1.240836 -1.023784 20 8 0 0.368243 -0.342902 -2.171664 21 8 0 -0.235171 -2.595234 -1.666606 22 6 0 -1.722294 0.682363 -0.010532 23 6 0 -3.010778 1.439969 0.284024 24 6 0 -4.175964 1.193412 -0.457144 25 6 0 -3.059147 2.386255 1.299720 26 6 0 -5.366390 1.885311 -0.182679 27 6 0 -4.254747 3.086415 1.583619 28 6 0 -5.401591 2.833816 0.842978 29 1 0 -1.793012 -1.597210 1.364113 30 1 0 3.924683 3.207490 -2.420619 31 1 0 2.430419 0.490046 1.315889 32 1 0 2.320047 -1.617825 -0.856114 33 1 0 2.479108 -2.045380 0.854001 34 1 0 6.190448 -1.276279 3.062480 35 1 0 6.548139 -1.330660 1.332285 36 1 0 -3.259508 -2.909083 2.310842 37 1 0 -1.058126 0.664099 0.756026 38 1 0 -4.155845 0.506607 -1.199652 39 1 0 -2.217908 2.564632 1.833272 40 1 0 -6.201105 1.700964 -0.724126 41 1 0 -4.291225 3.775274 2.324124 42 1 0 -6.255580 3.336292 1.048670 43 1 0 -1.322100 1.286717 -0.832407 44 1 0 -2.447890 -0.673064 -1.189234 45 1 0 6.805587 0.054631 2.244426 46 1 0 2.616444 3.890447 -1.669382 47 1 0 2.254302 2.891096 -2.691403 48 1 0 -3.094033 -4.287499 1.429173 49 1 0 -4.501769 -3.786742 1.514350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2748377 0.1011106 0.0864473 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2638.6636880165 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.49107233 A.U. after 13 cycles Convg = 0.6543D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034397194 -0.042786178 0.067595725 2 6 0.012487507 -0.000127329 -0.002089096 3 8 -0.023492533 0.010379697 -0.005344659 4 7 0.025821886 -0.008133734 0.004897985 5 6 -0.012942451 -0.000006563 -0.013368694 6 6 -0.044913717 -0.036146009 0.012739964 7 8 0.031256376 0.029374123 -0.015139318 8 6 -0.008541342 -0.000998329 -0.001972728 9 8 0.032295492 -0.022042660 0.005979217 10 1 -0.021429874 0.018069062 0.006374043 11 7 0.007554477 -0.017856851 0.008338193 12 6 -0.009338841 0.055035627 0.065438618 13 1 0.006571227 0.004829507 -0.008329313 14 6 0.038850551 -0.061455652 -0.033301356 15 6 -0.051526552 0.044321658 0.010351698 16 8 0.042857413 -0.008029489 -0.003048532 17 7 0.218343147 0.349121879 0.117533689 18 6 -0.268066314 -0.376829114 -0.181006949 19 15 -0.144690264 -0.039144633 0.057694022 20 8 0.063547514 0.023434413 -0.032603567 21 8 0.045007777 0.022040632 -0.001913628 22 6 -0.032019439 0.016863546 -0.024252265 23 6 0.008301850 0.020289372 0.006533458 24 6 0.041095817 0.000692164 -0.056601589 25 6 -0.048874852 0.046917787 -0.023991021 26 6 0.055281446 -0.047771071 0.015443613 27 6 -0.044016417 -0.004636813 0.058555664 28 6 0.004896441 -0.034610942 0.056374795 29 1 0.008664691 0.006009402 0.007102158 30 1 -0.004530703 0.002383488 -0.000574443 31 1 0.003349181 0.000818485 0.003959673 32 1 0.006850579 0.001477060 0.001186719 33 1 -0.003264899 0.004807041 -0.004081469 34 1 -0.010906581 -0.000675809 -0.004679500 35 1 0.005066157 0.007976295 -0.012033782 36 1 -0.000302854 0.007094780 -0.004311926 37 1 0.063424524 -0.026351781 -0.015893168 38 1 -0.039911582 0.006576968 0.040529925 39 1 0.047183427 -0.034022168 0.004887915 40 1 -0.046431285 0.034687470 -0.005108280 41 1 0.041656333 -0.005659320 -0.040761505 42 1 -0.006148723 0.031606545 -0.048742572 43 1 0.004648124 0.001719817 0.024885588 44 1 0.000407718 0.009475833 0.036499995 45 1 0.011745858 -0.048647845 -0.044284712 46 1 0.042450034 -0.010231288 -0.093768030 47 1 -0.053869394 0.041064972 0.032432650 48 1 0.004439096 -0.024340352 0.067150224 49 1 -0.033233218 0.053436303 -0.035283427 ------------------------------------------------------------------- Cartesian Forces: Max 0.376829114 RMS 0.063149463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.449057133 RMS 0.034169292 Search for a local minimum. Step number 2 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.06235499 RMS(Int)= 0.00212045 Iteration 2 RMS(Cart)= 0.00430513 RMS(Int)= 0.00017914 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00017899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88470 -0.01414 -0.01940 0.00000 -0.01940 2.86530 R2 2.05693 -0.00208 -0.00223 0.00000 -0.00223 2.05470 R3 1.86047 0.10005 0.11034 0.00000 0.11034 1.97080 R4 1.91652 0.06290 0.07261 0.00000 0.07261 1.98913 R5 2.31401 -0.02531 -0.02044 0.00000 -0.02044 2.29356 R6 2.51838 0.00125 0.00053 0.00000 0.00053 2.51892 R7 2.76630 -0.01812 -0.02106 0.00000 -0.02106 2.74523 R8 1.85776 0.02728 0.02840 0.00000 0.02840 1.88616 R9 2.88080 0.00410 0.00482 0.00000 0.00482 2.88562 R10 2.89618 -0.00545 -0.00927 0.00000 -0.00927 2.88692 R11 2.05353 -0.00011 -0.00029 0.00000 -0.00029 2.05324 R12 2.31769 -0.04456 -0.03494 0.00000 -0.03494 2.28275 R13 2.52539 0.01105 0.00773 0.00000 0.00773 2.53312 R14 2.69210 -0.01139 -0.01264 0.00000 -0.01264 2.67946 R15 2.05463 -0.00544 -0.00684 0.00000 -0.00684 2.04779 R16 2.05597 -0.00394 -0.00493 0.00000 -0.00493 2.05103 R17 3.01341 0.02857 0.02570 0.00000 0.02570 3.03911 R18 2.72839 -0.00801 -0.00992 0.00000 -0.00992 2.71847 R19 1.85589 0.01075 0.01176 0.00000 0.01176 1.86765 R20 2.08711 -0.01083 -0.01236 0.00000 -0.01236 2.07474 R21 2.08462 -0.01445 -0.01700 0.00000 -0.01700 2.06762 R22 1.91551 0.06255 0.07119 0.00000 0.07119 1.98670 R23 2.87958 -0.01392 -0.01974 0.00000 -0.01974 2.85983 R24 2.05936 0.00013 0.00106 0.00000 0.00106 2.06042 R25 1.91828 0.06609 0.07585 0.00000 0.07585 1.99413 R26 1.91526 0.06161 0.07108 0.00000 0.07108 1.98634 R27 2.31415 -0.04352 -0.03493 0.00000 -0.03493 2.27922 R28 2.54805 0.00944 0.01440 0.00000 0.01440 2.56245 R29 2.19107 0.44906 0.22767 0.00000 0.22767 2.41874 R30 1.87241 0.00853 0.01371 0.00000 0.01371 1.88612 R31 3.43348 0.02137 0.03647 0.00000 0.03647 3.46994 R32 2.96475 0.01498 0.03024 0.00000 0.03024 2.99499 R33 2.07254 -0.00921 -0.00875 0.00000 -0.00875 2.06379 R34 2.93357 -0.04633 -0.03647 0.00000 -0.03647 2.89710 R35 2.83606 -0.01375 -0.00699 0.00000 -0.00699 2.82907 R36 2.87892 0.00012 0.00048 0.00000 0.00048 2.87940 R37 1.91699 0.06421 0.07335 0.00000 0.07335 1.99034 R38 2.07085 -0.00938 -0.01117 0.00000 -0.01117 2.05968 R39 2.65086 -0.00652 -0.00708 0.00000 -0.00709 2.64377 R40 2.62491 -0.00004 -0.00024 0.00000 -0.00025 2.62466 R41 2.65314 -0.02050 -0.02388 0.00000 -0.02388 2.62927 R42 1.91173 0.05720 0.06587 0.00000 0.06587 1.97760 R43 2.67267 -0.02415 -0.02736 0.00000 -0.02736 2.64530 R44 1.91243 0.05828 0.06674 0.00000 0.06674 1.97917 R45 2.64080 -0.00817 -0.00865 0.00000 -0.00864 2.63216 R46 1.91217 0.05815 0.06662 0.00000 0.06662 1.97879 R47 2.62366 -0.00596 -0.00690 0.00000 -0.00689 2.61677 R48 1.91246 0.05845 0.06696 0.00000 0.06696 1.97942 R49 1.91235 0.05841 0.06690 0.00000 0.06690 1.97926 A1 1.82096 0.01405 0.01846 0.00000 0.01829 1.83925 A2 1.94162 -0.01279 -0.01813 0.00000 -0.01815 1.92346 A3 2.24343 -0.04132 -0.05722 0.00000 -0.05751 2.18593 A4 1.84882 0.00108 0.00162 0.00000 0.00180 1.85061 A5 1.91752 0.00771 0.00997 0.00000 0.00962 1.92714 A6 1.65932 0.03692 0.05379 0.00000 0.05365 1.71297 A7 2.09587 -0.00440 -0.00795 0.00000 -0.00795 2.08792 A8 2.04988 -0.00458 -0.00459 0.00000 -0.00459 2.04528 A9 2.13743 0.00898 0.01254 0.00000 0.01254 2.14997 A10 2.11562 0.00357 0.00510 0.00000 0.00510 2.12072 A11 2.07832 0.00657 0.00963 0.00000 0.00963 2.08794 A12 2.08924 -0.01014 -0.01473 0.00000 -0.01473 2.07451 A13 1.94126 0.00522 0.00841 0.00000 0.00843 1.94969 A14 1.92940 -0.01137 -0.01852 0.00000 -0.01852 1.91089 A15 1.87256 0.00380 0.00568 0.00000 0.00563 1.87819 A16 1.88031 0.00424 0.00619 0.00000 0.00625 1.88656 A17 1.92927 -0.00272 -0.00347 0.00000 -0.00352 1.92575 A18 1.91135 0.00060 0.00138 0.00000 0.00138 1.91273 A19 2.09645 0.01147 0.01416 0.00000 0.01415 2.11060 A20 2.02180 -0.00456 -0.00436 0.00000 -0.00436 2.01744 A21 2.16415 -0.00702 -0.01001 0.00000 -0.01001 2.15414 A22 1.94474 -0.01235 -0.01973 0.00000 -0.01970 1.92505 A23 1.89103 0.00045 -0.00007 0.00000 -0.00009 1.89094 A24 1.90153 0.00986 0.01585 0.00000 0.01584 1.91736 A25 1.90839 0.00622 0.00935 0.00000 0.00930 1.91769 A26 1.91664 -0.00151 -0.00216 0.00000 -0.00203 1.91461 A27 1.90086 -0.00250 -0.00296 0.00000 -0.00302 1.89784 A28 2.02006 0.00330 0.00171 0.00000 0.00171 2.02177 A29 2.12371 0.00269 0.00329 0.00000 0.00329 2.12699 A30 2.07556 -0.00035 -0.00015 0.00000 -0.00015 2.07541 A31 2.08388 -0.00233 -0.00312 0.00000 -0.00312 2.08076 A32 1.91070 0.00120 0.00195 0.00000 0.00188 1.91258 A33 1.90918 0.00066 0.00087 0.00000 0.00076 1.90994 A34 2.11175 -0.02914 -0.04153 0.00000 -0.04168 2.07007 A35 1.85694 0.00274 0.00368 0.00000 0.00367 1.86060 A36 1.82896 0.01432 0.02051 0.00000 0.02040 1.84936 A37 1.82987 0.01403 0.02016 0.00000 0.01999 1.84986 A38 1.88530 0.01570 0.02091 0.00000 0.02104 1.90634 A39 2.01650 -0.02142 -0.02967 0.00000 -0.02992 1.98658 A40 2.16159 -0.03694 -0.05091 0.00000 -0.05132 2.11027 A41 1.79260 0.00746 0.01088 0.00000 0.01122 1.80381 A42 1.90908 0.00523 0.00625 0.00000 0.00618 1.91526 A43 1.65940 0.03737 0.05346 0.00000 0.05281 1.71221 A44 2.10288 0.00869 0.01162 0.00000 0.01162 2.11450 A45 2.02800 -0.01149 -0.01336 0.00000 -0.01336 2.01464 A46 2.15208 0.00281 0.00174 0.00000 0.00174 2.15381 A47 2.16706 0.01368 0.03043 0.00000 0.03042 2.19748 A48 2.05663 -0.01477 -0.03348 0.00000 -0.03348 2.02315 A49 2.05950 0.00109 0.00305 0.00000 0.00305 2.06255 A50 2.01946 0.00611 0.01159 0.00000 0.01185 2.03131 A51 2.11321 -0.02915 -0.03960 0.00000 -0.03961 2.07360 A52 2.02065 -0.00396 -0.00456 0.00000 -0.00411 2.01654 A53 1.81587 0.01826 0.02086 0.00000 0.02095 1.83682 A54 1.83750 -0.00870 -0.01496 0.00000 -0.01557 1.82193 A55 1.59660 0.02181 0.03134 0.00000 0.03149 1.62809 A56 1.72013 0.00928 0.00488 0.00000 0.00421 1.72434 A57 1.99072 -0.01957 -0.03037 0.00000 -0.03110 1.95962 A58 2.01544 -0.01526 -0.02151 0.00000 -0.02153 1.99391 A59 2.06062 -0.02423 -0.02610 0.00000 -0.02659 2.03403 A60 1.89281 -0.00739 -0.01205 0.00000 -0.01203 1.88079 A61 1.79368 0.05145 0.07760 0.00000 0.07807 1.87176 A62 2.07665 -0.01672 -0.02234 0.00000 -0.02242 2.05423 A63 1.73665 0.03110 0.04515 0.00000 0.04528 1.78193 A64 1.99028 -0.01925 -0.02781 0.00000 -0.02749 1.96279 A65 2.00049 -0.01830 -0.02799 0.00000 -0.02758 1.97291 A66 1.75140 0.02700 0.03763 0.00000 0.03745 1.78885 A67 1.91513 -0.00772 -0.01082 0.00000 -0.01007 1.90506 A68 2.10942 0.00337 0.00234 0.00000 0.00234 2.11176 A69 2.10553 -0.00220 -0.00214 0.00000 -0.00213 2.10340 A70 2.06822 -0.00116 -0.00019 0.00000 -0.00020 2.06802 A71 2.11108 -0.00132 -0.00235 0.00000 -0.00235 2.10873 A72 2.08358 0.00291 0.00434 0.00000 0.00435 2.08792 A73 2.08853 -0.00158 -0.00200 0.00000 -0.00200 2.08654 A74 2.11002 0.00065 0.00028 0.00000 0.00027 2.11029 A75 2.06763 0.00275 0.00450 0.00000 0.00450 2.07213 A76 2.10554 -0.00340 -0.00478 0.00000 -0.00477 2.10076 A77 2.09362 0.00207 0.00236 0.00000 0.00236 2.09598 A78 2.10024 -0.00287 -0.00403 0.00000 -0.00404 2.09620 A79 2.08933 0.00080 0.00168 0.00000 0.00167 2.09100 A80 2.09571 -0.00023 -0.00065 0.00000 -0.00064 2.09507 A81 2.11100 -0.00320 -0.00447 0.00000 -0.00447 2.10653 A82 2.07647 0.00343 0.00512 0.00000 0.00511 2.08158 A83 2.08772 0.00000 0.00054 0.00000 0.00055 2.08828 A84 2.10302 -0.00075 -0.00124 0.00000 -0.00124 2.10178 A85 2.09244 0.00075 0.00069 0.00000 0.00069 2.09313 D1 0.92750 0.00540 0.00858 0.00000 0.00838 0.93588 D2 -2.21627 0.00425 0.00653 0.00000 0.00635 -2.20992 D3 -1.05839 0.00235 0.00477 0.00000 0.00488 -1.05350 D4 2.08103 0.00121 0.00272 0.00000 0.00285 2.08388 D5 -3.07475 -0.00637 -0.01070 0.00000 -0.01065 -3.08540 D6 0.06466 -0.00751 -0.01275 0.00000 -0.01268 0.05198 D7 3.13939 -0.00127 -0.00252 0.00000 -0.00250 3.13689 D8 -0.00419 -0.00236 -0.00381 0.00000 -0.00381 -0.00800 D9 -0.00443 -0.00246 -0.00464 0.00000 -0.00464 -0.00907 D10 3.13517 -0.00355 -0.00592 0.00000 -0.00595 3.12922 D11 -0.89030 -0.00391 -0.00746 0.00000 -0.00751 -0.89781 D12 -2.97840 -0.00514 -0.00856 0.00000 -0.00854 -2.98694 D13 1.22161 -0.00171 -0.00314 0.00000 -0.00310 1.21851 D14 2.25330 -0.00283 -0.00618 0.00000 -0.00624 2.24705 D15 0.16519 -0.00406 -0.00728 0.00000 -0.00727 0.15793 D16 -1.91798 -0.00062 -0.00186 0.00000 -0.00183 -1.91981 D17 -0.69939 0.00156 0.00220 0.00000 0.00215 -0.69724 D18 2.48312 0.00474 0.00781 0.00000 0.00781 2.49093 D19 1.41768 -0.00653 -0.01150 0.00000 -0.01152 1.40616 D20 -1.68300 -0.00335 -0.00590 0.00000 -0.00585 -1.68885 D21 -2.77769 -0.00479 -0.00804 0.00000 -0.00806 -2.78575 D22 0.40482 -0.00161 -0.00244 0.00000 -0.00240 0.40242 D23 -1.26314 0.00056 0.00112 0.00000 0.00103 -1.26211 D24 0.83703 0.00097 0.00049 0.00000 0.00047 0.83750 D25 2.90268 0.00377 0.00575 0.00000 0.00579 2.90847 D26 2.89560 -0.00165 -0.00195 0.00000 -0.00200 2.89360 D27 -1.28741 -0.00125 -0.00258 0.00000 -0.00257 -1.28997 D28 0.77824 0.00156 0.00268 0.00000 0.00275 0.78099 D29 0.79644 -0.00124 -0.00224 0.00000 -0.00229 0.79415 D30 2.89662 -0.00084 -0.00287 0.00000 -0.00285 2.89377 D31 -1.32092 0.00197 0.00239 0.00000 0.00246 -1.31846 D32 3.13974 -0.00274 -0.00482 0.00000 -0.00478 3.13496 D33 0.00740 -0.00414 -0.00702 0.00000 -0.00698 0.00041 D34 0.04083 0.00009 0.00045 0.00000 0.00041 0.04124 D35 -3.09151 -0.00131 -0.00175 0.00000 -0.00180 -3.09331 D36 1.90938 -0.00795 -0.01611 0.00000 -0.01620 1.89317 D37 -0.18056 -0.00480 -0.00976 0.00000 -0.00972 -0.19028 D38 -2.26528 -0.00464 -0.01055 0.00000 -0.01049 -2.27576 D39 -3.04736 0.00614 0.00442 0.00000 0.00421 -3.04315 D40 -0.84772 -0.02700 -0.04028 0.00000 -0.03982 -0.88754 D41 1.22474 0.01524 0.02423 0.00000 0.02398 1.24872 D42 -2.60349 -0.00289 -0.00413 0.00000 -0.00409 -2.60759 D43 -0.57507 0.00146 0.00188 0.00000 0.00183 -0.57324 D44 1.55225 -0.00114 -0.00188 0.00000 -0.00186 1.55038 D45 0.52880 -0.00147 -0.00190 0.00000 -0.00187 0.52694 D46 2.55723 0.00287 0.00411 0.00000 0.00405 2.56128 D47 -1.59864 0.00028 0.00035 0.00000 0.00036 -1.59828 D48 -2.73631 0.00577 0.00918 0.00000 0.00902 -2.72730 D49 0.38295 0.00609 0.00903 0.00000 0.00887 0.39183 D50 1.55165 -0.00180 -0.00181 0.00000 -0.00144 1.55021 D51 -1.61227 -0.00148 -0.00195 0.00000 -0.00158 -1.61385 D52 -0.47310 -0.00435 -0.00725 0.00000 -0.00746 -0.48056 D53 2.64617 -0.00404 -0.00739 0.00000 -0.00760 2.63857 D54 -3.13991 -0.00451 -0.00771 0.00000 -0.00768 3.13560 D55 0.00246 -0.00293 -0.00507 0.00000 -0.00510 -0.00264 D56 -0.02133 -0.00411 -0.00772 0.00000 -0.00770 -0.02903 D57 3.12104 -0.00253 -0.00509 0.00000 -0.00511 3.11592 D58 -1.85026 0.00257 0.00220 0.00000 0.00230 -1.84796 D59 2.21292 -0.00214 -0.00188 0.00000 -0.00170 2.21121 D60 0.31164 -0.00793 -0.01283 0.00000 -0.01305 0.29860 D61 1.29056 0.00098 -0.00041 0.00000 -0.00035 1.29020 D62 -0.92945 -0.00373 -0.00450 0.00000 -0.00435 -0.93381 D63 -2.83073 -0.00953 -0.01544 0.00000 -0.01570 -2.84642 D64 -1.08628 -0.00212 -0.00345 0.00000 -0.00330 -1.08958 D65 3.04681 0.02834 0.04562 0.00000 0.04533 3.09215 D66 1.01824 -0.01751 -0.02976 0.00000 -0.02968 0.98856 D67 1.27537 -0.02047 -0.02927 0.00000 -0.02892 1.24645 D68 -0.87472 0.00998 0.01979 0.00000 0.01972 -0.85501 D69 -2.90330 -0.03586 -0.05558 0.00000 -0.05529 -2.95859 D70 2.94222 0.00596 0.00659 0.00000 0.00659 2.94881 D71 0.79213 0.03642 0.05566 0.00000 0.05522 0.84735 D72 -1.23645 -0.00943 -0.01972 0.00000 -0.01979 -1.25624 D73 -1.08186 0.00712 0.00954 0.00000 0.00996 -1.07190 D74 1.10225 -0.00167 -0.00354 0.00000 -0.00344 1.09881 D75 3.13914 -0.00048 -0.00073 0.00000 -0.00091 3.13823 D76 2.89255 0.00498 0.00561 0.00000 0.00627 2.89882 D77 -1.20653 -0.00381 -0.00746 0.00000 -0.00713 -1.21365 D78 0.83037 -0.00263 -0.00466 0.00000 -0.00459 0.82577 D79 1.03982 0.00633 0.01122 0.00000 0.01106 1.05088 D80 -3.05926 -0.00246 -0.00185 0.00000 -0.00234 -3.06160 D81 -1.02237 -0.00127 0.00096 0.00000 0.00020 -1.02217 D82 -0.71647 0.00848 0.01204 0.00000 0.01241 -0.70406 D83 2.41853 0.00978 0.01424 0.00000 0.01462 2.43315 D84 -2.76687 -0.00575 -0.00889 0.00000 -0.00917 -2.77605 D85 0.36812 -0.00446 -0.00668 0.00000 -0.00696 0.36116 D86 1.46625 -0.00498 -0.00712 0.00000 -0.00721 1.45904 D87 -1.68194 -0.00368 -0.00491 0.00000 -0.00500 -1.68695 D88 3.13560 0.00153 0.00263 0.00000 0.00264 3.13824 D89 -0.00592 0.00169 0.00278 0.00000 0.00279 -0.00313 D90 0.00046 0.00027 0.00048 0.00000 0.00048 0.00095 D91 -3.14105 0.00043 0.00063 0.00000 0.00063 -3.14042 D92 -3.13427 -0.00172 -0.00294 0.00000 -0.00294 -3.13721 D93 0.00788 -0.00134 -0.00227 0.00000 -0.00226 0.00562 D94 0.00088 -0.00044 -0.00077 0.00000 -0.00077 0.00010 D95 -3.14016 -0.00006 -0.00010 0.00000 -0.00010 -3.14026 D96 -0.00165 -0.00004 -0.00009 0.00000 -0.00009 -0.00174 D97 3.14006 0.00014 0.00017 0.00000 0.00017 3.14023 D98 3.13986 -0.00020 -0.00024 0.00000 -0.00024 3.13962 D99 -0.00161 -0.00003 0.00003 0.00000 0.00003 -0.00159 D100 -0.00104 0.00039 0.00068 0.00000 0.00068 -0.00036 D101 3.14037 0.00019 0.00035 0.00000 0.00035 3.14072 D102 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D103 -0.00179 -0.00020 -0.00034 0.00000 -0.00034 -0.00213 D104 0.00148 -0.00002 -0.00001 0.00000 -0.00001 0.00147 D105 -3.14004 0.00009 0.00014 0.00000 0.00014 -3.13990 D106 -3.14023 -0.00019 -0.00027 0.00000 -0.00027 -3.14051 D107 0.00143 -0.00009 -0.00012 0.00000 -0.00012 0.00131 D108 -0.00016 -0.00015 -0.00027 0.00000 -0.00027 -0.00043 D109 3.14136 -0.00025 -0.00042 0.00000 -0.00042 3.14094 D110 -3.14157 0.00004 0.00006 0.00000 0.00006 -3.14151 D111 -0.00006 -0.00006 -0.00009 0.00000 -0.00009 -0.00015 Item Value Threshold Converged? Maximum Force 0.449057 0.000450 NO RMS Force 0.034169 0.000300 NO Maximum Displacement 0.242711 0.001800 NO RMS Displacement 0.063535 0.001200 NO Predicted change in Energy=-1.221960D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069488 -4.290715 -1.440187 2 6 0 0.157979 -3.782974 -0.709066 3 8 0 1.208506 -4.381963 -0.812398 4 7 0 0.017461 -2.677236 0.021934 5 6 0 1.130220 -2.112117 0.765433 6 6 0 1.812596 -3.158757 1.643303 7 8 0 1.165055 -3.982122 2.244945 8 6 0 0.621475 -0.991984 1.671147 9 8 0 0.276176 0.146162 0.899228 10 1 0 -0.869399 -2.220979 0.061130 11 7 0 3.146056 -3.057157 1.735069 12 6 0 3.924053 -3.967527 2.532178 13 1 0 3.604856 -2.331844 1.244970 14 6 0 -0.205450 5.153963 0.779381 15 6 0 -1.166347 4.068580 0.344781 16 8 0 -2.356224 4.263653 0.315775 17 7 0 -0.592577 2.897441 -0.026603 18 6 0 -1.212763 1.849542 -0.420976 19 15 0 -1.296924 0.454435 0.769941 20 8 0 -2.095999 -0.776802 0.327372 21 8 0 -1.928658 0.964980 2.027516 22 6 0 -0.800621 1.193029 -1.803354 23 6 0 -0.960087 2.035430 -3.062968 24 6 0 -2.077228 2.858188 -3.242792 25 6 0 0.008006 2.005817 -4.058455 26 6 0 -2.217237 3.628938 -4.392657 27 6 0 -0.127549 2.780299 -5.216616 28 6 0 -1.238253 3.590384 -5.382717 29 1 0 0.403910 2.865690 0.020234 30 1 0 -1.173486 -5.330937 -1.141277 31 1 0 1.834823 -1.706266 0.044766 32 1 0 -0.249841 -1.353710 2.204296 33 1 0 1.386567 -0.725748 2.393477 34 1 0 4.813749 -3.451885 2.916823 35 1 0 3.340744 -4.277469 3.404428 36 1 0 0.778049 4.954586 0.353007 37 1 0 0.196590 0.906127 -1.622849 38 1 0 -2.817039 2.894993 -2.503542 39 1 0 0.845263 1.390237 -3.928192 40 1 0 -3.058625 4.239916 -4.516175 41 1 0 0.605015 2.755969 -5.964908 42 1 0 -1.337623 4.169588 -6.249693 43 1 0 -1.391117 0.306938 -2.035975 44 1 0 -2.248329 2.004175 -0.731458 45 1 0 4.273252 -4.853857 2.087494 46 1 0 -0.897013 -4.302430 -2.468663 47 1 0 -2.009058 -3.816331 -1.451917 48 1 0 -0.021938 5.169736 1.818427 49 1 0 -0.446525 6.169614 0.656083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516250 0.000000 3 O 2.364677 1.213702 0.000000 4 N 2.433633 1.332953 2.240713 0.000000 5 C 3.801285 2.431288 2.765480 1.452716 0.000000 6 C 4.369857 2.942965 2.809203 2.466416 1.527006 7 O 4.320719 3.127306 3.083684 2.821609 2.384762 8 C 4.839565 3.697279 4.243178 2.434094 1.527690 9 O 5.193222 4.247198 4.929789 2.967854 2.418081 10 H 2.564721 2.022012 3.122594 0.998112 2.122821 11 N 5.419846 3.928004 3.463928 3.587099 2.428351 12 C 6.389021 4.972227 4.328064 4.819506 3.790704 13 H 5.735567 4.219597 3.765401 3.805853 2.530229 14 C 9.740379 9.067326 9.770717 7.870901 7.387836 15 C 8.548293 8.031895 8.853850 6.856505 6.606980 16 O 8.827021 8.492332 9.419487 7.341434 7.280654 17 N 7.341338 6.756998 7.539966 5.608166 5.356400 18 C 6.225919 5.804064 6.696820 4.711829 4.753090 19 P 5.239546 4.718033 5.672012 3.477712 3.532454 20 O 4.065165 3.897651 5.021554 2.858610 3.519013 21 O 6.354956 5.863958 6.818849 4.590803 4.518641 22 C 5.502329 5.184302 6.008254 4.356591 4.609859 23 C 6.531882 6.375323 7.137982 5.716768 6.018984 24 C 7.441219 7.451238 8.314003 6.759222 7.145454 25 C 6.903812 6.689618 7.265109 6.211332 6.441012 26 C 8.529672 8.610861 9.419581 8.015630 8.412554 27 C 8.071425 7.967188 8.513529 7.566249 7.829599 28 C 8.813838 8.840751 9.509614 8.370790 8.713663 29 H 7.451031 6.693062 7.339558 5.556381 5.085411 30 H 1.087301 2.087054 2.585071 3.132658 4.393564 31 H 4.161668 2.773587 2.878603 2.060609 1.086527 32 H 4.751849 3.815143 4.516362 2.566295 2.133091 33 H 5.782574 4.525685 4.865927 3.362583 2.153661 34 H 7.368829 5.910405 5.269716 5.655514 4.471224 35 H 6.551383 5.224496 4.726413 5.004620 4.066874 36 H 9.597110 8.823686 9.418843 7.676770 7.087482 37 H 5.351960 4.777463 5.444694 3.946883 3.960473 38 H 7.471215 7.527689 8.486404 6.742562 7.165067 39 H 6.490736 6.131659 6.569506 5.730017 5.863258 40 H 9.283859 9.444966 10.308403 8.826309 9.262296 41 H 8.540071 8.401279 8.823981 8.105999 8.322955 42 H 9.735500 9.807069 10.448730 9.383419 9.734580 43 H 4.647238 4.570313 5.499179 3.889007 4.478488 44 H 6.443415 6.267528 7.262163 5.255188 5.531648 45 H 6.427015 5.089500 4.245553 5.207300 4.375344 46 H 1.042903 2.116371 2.680065 3.111366 4.400741 47 H 1.052602 2.291067 3.328910 2.752554 4.204290 48 H 10.060619 9.304386 9.983496 8.050087 7.447257 49 H 10.686482 10.063948 10.781064 8.881676 8.431201 6 7 8 9 10 6 C 0.000000 7 O 1.207979 0.000000 8 C 2.472741 3.092838 0.000000 9 O 3.719775 4.432131 1.417909 0.000000 10 H 3.252045 3.465498 2.515013 2.760092 0.000000 11 N 1.340469 2.244972 3.262290 4.381335 4.430028 12 C 2.429497 2.773948 4.527941 5.735501 5.668659 13 H 2.013615 3.110627 3.298092 4.164152 4.629549 14 C 8.597685 9.353834 6.265119 5.032335 7.439522 15 C 7.924308 8.594176 5.528550 4.215880 6.302951 16 O 8.615889 9.171363 6.190754 4.921755 6.657773 17 N 6.726884 7.455037 4.414057 3.030087 5.126651 18 C 6.204603 6.838819 3.976893 2.619423 4.113327 19 P 4.846342 5.283939 2.566039 1.608226 2.800541 20 O 4.762614 4.958390 3.039194 2.608850 1.913394 21 O 5.581202 5.838848 3.234175 2.608599 3.890892 22 C 6.135665 6.858192 4.343823 3.091824 3.890563 23 C 7.537660 8.300668 5.837672 4.560337 5.280646 24 C 8.672271 9.349732 6.801001 5.481781 6.178405 25 C 7.901861 8.770805 6.495498 5.301778 5.967128 26 C 9.937060 10.650159 8.135166 6.808148 7.474919 27 C 9.278741 10.152638 7.888754 6.671223 7.308743 28 C 10.208992 11.013626 8.614736 7.322499 7.971415 29 H 6.396304 7.240249 4.201725 2.860905 5.243776 30 H 4.624817 4.330655 5.473402 6.021943 3.348147 31 H 2.159987 3.235568 2.151169 2.567290 2.752820 32 H 2.797598 2.985319 1.083645 2.056578 2.393568 33 H 2.581432 3.267277 1.085360 2.055717 3.572805 34 H 3.273331 3.747738 5.017766 6.132390 6.478293 35 H 2.586178 2.482993 4.603596 5.936002 5.756049 36 H 8.280186 9.142972 6.092922 4.865303 7.368040 37 H 5.459166 6.308148 3.825410 2.635290 3.708222 38 H 8.676274 9.257424 6.660330 5.357508 6.045164 39 H 7.257454 8.189758 6.089143 5.017526 5.647623 40 H 10.789269 11.452254 8.899375 7.563485 8.215083 41 H 9.712214 10.635657 8.506278 7.350891 7.953430 42 H 11.221760 12.036305 9.655029 8.360584 8.993612 43 H 5.984305 6.576954 4.413670 3.379517 3.325718 44 H 6.984731 7.506391 4.794294 3.533337 4.514595 45 H 3.020843 3.231966 5.331311 6.510667 6.122504 46 H 5.055515 5.154884 5.513882 5.701670 3.276134 47 H 4.961636 4.875374 4.964894 5.143105 2.476546 48 H 8.529946 9.238364 6.196972 5.115671 7.643883 49 H 9.648665 10.400933 7.311598 6.071522 8.422282 11 12 13 14 15 11 N 0.000000 12 C 1.438553 0.000000 13 H 0.988319 2.105767 0.000000 14 C 8.920114 10.164974 8.412640 0.000000 15 C 8.444279 9.760938 8.033688 1.513359 0.000000 16 O 9.267348 10.588042 8.938593 2.373480 1.206110 17 N 7.248317 8.606689 6.825010 2.427214 1.355989 18 C 6.908221 8.303390 6.593088 3.657149 2.347908 19 P 5.744808 7.065255 5.658307 4.824621 3.641408 20 O 5.887340 7.161209 5.979957 6.241191 4.933790 21 O 6.481962 7.670628 6.488544 4.698389 3.611793 22 C 6.794173 8.231083 6.412896 4.765894 3.607913 23 C 8.112707 9.549658 7.646575 5.005834 3.973537 24 C 9.330225 10.768289 8.908564 4.995198 3.894282 25 C 8.309391 9.718678 7.738148 5.775902 5.002258 26 C 10.536499 11.973933 10.060344 5.755256 4.872472 27 C 9.649783 11.045020 9.045272 6.449211 5.802406 28 C 10.680583 12.100289 10.121992 6.440723 5.747876 29 H 6.748343 8.086663 6.225784 2.486729 2.004491 30 H 5.665852 6.429468 6.125462 10.703231 9.516267 31 H 2.530092 3.957954 2.228195 7.194798 6.515050 32 H 3.828057 4.935680 4.090934 6.661994 5.805085 33 H 2.994123 4.119127 2.969750 6.301653 5.805179 34 H 2.081718 1.097906 2.347553 10.189291 9.946575 35 H 2.076975 1.094136 2.918642 10.412410 9.966536 36 H 8.467915 9.708256 7.866288 1.090329 2.136762 37 H 5.973490 7.410177 5.506824 4.896576 3.966142 38 H 9.431459 10.857945 9.089108 4.764548 3.495001 39 H 7.559464 8.939853 6.944843 6.118078 5.429402 40 H 11.437806 12.876304 10.990032 6.084324 5.219097 41 H 9.976922 11.332338 9.320259 7.203657 6.683776 42 H 11.665575 13.077428 11.084524 7.187398 6.597471 43 H 6.791454 8.209148 6.533568 5.729371 4.457407 44 H 7.797450 9.187537 7.547655 4.046870 2.567245 45 H 2.150094 1.051315 2.741742 11.042029 10.594157 46 H 5.963931 6.954369 6.159635 10.022546 8.835260 47 H 6.108062 7.148264 6.402572 9.417954 8.130812 48 H 8.816173 9.978470 8.352017 1.055246 2.166529 49 H 9.960128 11.197469 9.435849 1.051126 2.242631 16 17 18 19 20 16 O 0.000000 17 N 2.257035 0.000000 18 C 2.770963 1.279943 0.000000 19 P 3.979764 2.664369 1.836216 0.000000 20 O 5.047181 3.985679 2.870159 1.533080 0.000000 21 O 3.740870 3.120725 2.700013 1.497077 2.439734 22 C 4.042195 2.470860 1.584878 2.722808 3.177772 23 C 4.281364 3.177678 2.660548 4.159830 4.548994 24 C 3.836218 3.542541 3.118864 4.742249 5.095054 25 C 5.460887 4.172711 3.840045 5.236700 5.604041 26 C 4.753054 4.715617 4.466483 6.129997 6.457857 27 C 6.146111 5.212121 5.004214 6.528089 6.874850 28 C 5.846021 5.439212 5.258332 6.905998 7.239693 29 H 3.108052 0.998093 1.959810 3.044511 4.428502 30 H 9.776401 8.323830 7.216623 6.094138 4.873202 31 H 7.299195 5.204948 4.706215 3.873286 4.049090 32 H 6.289525 4.813176 4.252069 2.534392 2.695174 33 H 6.574150 4.785530 4.616251 3.351093 4.049649 34 H 10.849124 8.843419 8.692806 7.563647 7.848945 35 H 10.721286 8.872560 8.538641 7.130175 7.161083 36 H 3.209741 2.500913 3.768777 4.972997 6.411678 37 H 4.641993 2.671351 2.078655 2.856580 3.448416 38 H 3.167669 3.329183 2.829090 4.356921 4.692126 39 H 6.042955 4.422833 4.092310 5.247585 5.608646 40 H 4.882794 5.295271 5.088394 6.736207 7.039465 41 H 7.105564 6.059514 5.904330 7.366995 7.705111 42 H 6.644680 6.395334 6.274722 7.942246 8.264362 43 H 4.702952 3.374308 2.240460 2.811369 2.693837 44 H 2.492705 2.009045 1.092112 2.358190 2.979624 45 H 11.411306 9.392993 9.018000 7.806457 7.764519 46 H 9.124701 7.608842 6.491492 5.768557 4.656761 47 H 8.278369 7.008043 5.813694 4.866541 3.523089 48 H 2.920246 2.982128 4.178119 4.995896 6.471962 49 H 2.719457 3.345819 4.517765 5.779222 7.147133 21 22 23 24 25 21 O 0.000000 22 C 4.000005 0.000000 23 C 5.291221 1.523710 0.000000 24 C 5.602005 2.544496 1.399025 0.000000 25 C 6.470939 2.529818 1.388911 2.395838 0.000000 26 C 6.956908 3.826871 2.426473 1.391348 2.774512 27 C 7.682241 3.823978 2.426139 2.775481 1.399834 28 C 7.891828 4.330204 2.806509 2.412315 2.411988 29 H 3.617009 2.752120 3.472168 4.099200 4.187102 30 H 7.088731 6.568067 7.615890 8.502640 7.983345 31 H 5.023011 4.332092 5.609796 6.851746 5.826941 32 H 2.868101 4.780219 6.303553 7.123917 7.111606 33 H 3.739412 5.106749 6.550089 7.523961 7.140679 34 H 8.109230 8.681961 9.960206 11.191222 10.076516 35 H 7.559481 8.613841 10.008848 11.156055 10.309289 36 H 5.103645 4.614261 4.817829 5.047500 5.361828 37 H 4.224371 1.053245 2.164987 3.406613 2.679003 38 H 5.004464 2.729997 2.121338 1.046501 3.345035 39 H 6.583764 2.694951 2.103373 3.341498 1.047333 40 H 7.404183 4.662778 3.372749 2.119863 3.821640 41 H 8.573563 4.662309 3.374905 3.822930 2.133943 42 H 8.895562 5.377564 3.853879 3.362772 3.360676 43 H 4.151377 1.089934 2.056255 2.904485 2.989006 44 H 2.965476 1.975545 2.663923 2.658085 4.019945 45 H 8.504478 8.800438 10.068632 11.323258 10.149883 46 H 7.001823 5.536425 6.365975 7.298400 6.568141 47 H 5.913869 5.165028 6.159458 6.910940 6.690290 48 H 4.621609 5.434873 5.876395 5.931560 6.674506 49 H 5.582630 5.562429 5.584493 5.368981 6.306399 26 27 28 29 30 26 C 0.000000 27 C 2.401227 0.000000 28 C 1.392879 1.384735 0.000000 29 H 5.189082 5.264441 5.693308 0.000000 30 H 9.588548 9.137534 9.878460 8.427453 0.000000 31 H 8.035815 7.187650 8.182656 4.790709 4.857454 32 H 8.498071 8.495582 9.109543 4.795920 5.278665 33 H 8.831891 8.514601 9.272964 4.415464 6.344770 34 H 12.369370 11.375824 12.454021 8.230957 7.473017 35 H 12.417607 11.668914 12.652440 8.432229 6.492418 36 H 5.766317 6.047176 6.230975 2.148070 10.575129 37 H 4.572975 4.066049 4.837419 2.565656 6.403903 38 H 2.113574 3.821947 3.356453 4.092043 8.498409 39 H 3.821835 2.130416 3.361150 4.238139 7.550922 40 H 1.047132 3.348478 2.118145 5.869979 10.322060 41 H 3.346514 1.047465 2.105430 5.989525 9.582720 42 H 2.124760 2.112261 1.047377 6.636646 10.788087 43 H 4.155973 4.222629 4.690955 3.741301 5.712572 44 H 4.005647 5.021626 5.017023 2.888187 7.424763 45 H 12.493063 11.445410 12.549340 8.879007 6.349765 46 H 8.267487 7.635992 8.420491 7.698633 1.701827 47 H 8.007704 7.824869 8.420496 7.255277 1.757473 48 H 6.765425 7.430505 7.471964 2.953553 10.970416 49 H 5.922857 6.788062 6.614103 3.470369 11.662832 31 32 33 34 35 31 H 0.000000 32 H 3.022199 0.000000 33 H 2.584336 1.762939 0.000000 34 H 4.491091 5.527203 4.410362 0.000000 35 H 4.490681 4.783407 4.177984 1.757581 0.000000 36 H 6.751202 6.654203 6.066301 9.671028 10.055318 37 H 3.505616 4.466900 4.495545 7.805065 7.875842 38 H 7.021771 6.841470 7.400058 11.308940 11.147493 39 H 5.133416 6.807048 6.688341 9.276274 9.597794 40 H 8.950145 9.183825 9.600044 13.281097 13.275305 41 H 7.585522 9.184559 9.088222 11.624803 12.030708 42 H 9.176616 10.156771 10.299995 13.414590 13.654374 43 H 4.334647 4.694695 5.329354 8.784038 8.544313 44 H 5.571537 4.887534 5.516354 9.641135 9.370290 45 H 4.475042 5.720405 5.046569 1.716231 1.713508 46 H 4.529936 5.563302 6.453510 7.895548 7.242404 47 H 4.633342 4.746286 5.989075 8.109833 7.239967 48 H 7.339812 6.538821 6.088621 9.945989 10.152473 49 H 8.222393 7.683492 7.343349 11.196190 11.447198 36 37 38 39 40 36 H 0.000000 37 H 4.542260 0.000000 38 H 5.032539 3.716607 0.000000 39 H 5.571155 2.443307 4.207894 0.000000 40 H 6.240173 5.484699 2.432668 4.868957 0.000000 41 H 6.691780 4.737321 4.869378 2.463971 4.209892 42 H 6.977674 5.866146 4.224560 4.228374 2.443743 43 H 5.658017 1.746573 2.991638 3.123367 4.939665 44 H 4.363480 2.824521 2.063315 4.490696 4.469811 45 H 10.556062 7.972655 11.462744 9.323534 13.418702 46 H 9.821405 5.388918 7.449202 6.129618 9.046356 47 H 9.378416 5.214950 6.841097 6.433307 8.682994 48 H 1.683367 5.483475 5.627296 6.932553 7.086129 49 H 1.751494 5.771605 5.130858 6.747351 6.107295 41 42 43 44 45 41 H 0.000000 42 H 2.419352 0.000000 43 H 5.041707 5.716497 0.000000 44 H 6.007976 5.997443 2.305904 0.000000 45 H 11.670758 13.506041 8.701832 9.874720 0.000000 46 H 8.018779 9.287917 4.655924 6.679611 6.913340 47 H 8.390208 9.340470 4.210026 5.869804 7.285006 48 H 8.173106 8.235647 6.354359 4.634599 10.908413 49 H 7.523047 7.244577 6.520000 4.745804 12.076512 46 47 48 49 46 H 0.000000 47 H 1.583259 0.000000 48 H 10.433927 9.766944 0.000000 49 H 10.937581 10.324934 1.590935 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933914 2.938455 -2.006020 2 6 0 3.251959 2.071554 -0.803380 3 8 0 4.064573 2.453233 0.013353 4 7 0 2.604238 0.911083 -0.700781 5 6 0 2.840706 0.005239 0.410036 6 6 0 4.328685 -0.281753 0.597924 7 8 0 5.054715 -0.443995 -0.353796 8 6 0 2.131338 -1.321647 0.145444 9 8 0 0.729065 -1.166484 0.286941 10 1 0 1.938295 0.654281 -1.398492 11 7 0 4.741029 -0.392714 1.868561 12 6 0 6.113121 -0.669694 2.200343 13 1 0 4.080681 -0.286635 2.596203 14 6 0 -3.652127 -3.376955 1.402007 15 6 0 -3.268872 -2.503121 0.227365 16 8 0 -3.851260 -2.582851 -0.825806 17 7 0 -2.261075 -1.625864 0.458598 18 6 0 -1.774703 -0.800583 -0.390289 19 15 0 -0.122559 -1.214461 -1.076447 20 8 0 0.433903 -0.264160 -2.143036 21 8 0 -0.213269 -2.573826 -1.697041 22 6 0 -1.692428 0.733990 -0.002791 23 6 0 -2.998504 1.460655 0.293548 24 6 0 -4.143859 1.226056 -0.474825 25 6 0 -3.077825 2.369994 1.340393 26 6 0 -5.335686 1.888674 -0.198539 27 6 0 -4.274859 3.038307 1.623240 28 6 0 -5.401468 2.797466 0.854971 29 1 0 -1.872914 -1.639818 1.378014 30 1 0 3.893969 3.151883 -2.469664 31 1 0 2.429297 0.466445 1.303665 32 1 0 2.366931 -1.639028 -0.863541 33 1 0 2.487989 -2.075326 0.840261 34 1 0 6.157349 -1.237266 3.139120 35 1 0 6.552637 -1.308045 1.428030 36 1 0 -3.336051 -2.893951 2.327005 37 1 0 -1.033394 0.719190 0.818659 38 1 0 -4.104432 0.543672 -1.267267 39 1 0 -2.222266 2.549334 1.917250 40 1 0 -6.185883 1.705420 -0.781693 41 1 0 -4.331095 3.722863 2.414066 42 1 0 -6.296359 3.298036 1.068509 43 1 0 -1.259666 1.341509 -0.797520 44 1 0 -2.393755 -0.609952 -1.269574 45 1 0 6.775133 0.138264 2.319543 46 1 0 2.552802 3.858466 -1.696213 47 1 0 2.212569 2.717780 -2.740142 48 1 0 -3.147848 -4.303591 1.426327 49 1 0 -4.633107 -3.739316 1.508021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749991 0.1003083 0.0863887 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2631.0601180631 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.63475169 A.U. after 13 cycles Convg = 0.6945D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009117955 -0.026060121 0.008171797 2 6 0.001478539 0.004994181 -0.001148559 3 8 -0.005330942 0.003396128 -0.003090328 4 7 0.011604919 -0.005978222 0.003874133 5 6 -0.007544376 -0.001998785 -0.009902494 6 6 -0.026027304 -0.017317987 0.001035759 7 8 0.011927618 0.010012523 -0.002554619 8 6 -0.005668345 0.000534643 -0.003664589 9 8 0.020875426 -0.014079272 0.004697826 10 1 -0.008937774 0.010137490 0.003336841 11 7 0.009219856 -0.006630732 0.002912421 12 6 0.002165140 0.022999405 0.042125557 13 1 0.002963216 0.000229731 -0.005110695 14 6 0.035940192 -0.022709154 -0.001426780 15 6 -0.028379616 0.015001688 -0.000352957 16 8 0.011812318 -0.001696527 -0.001654152 17 7 0.089862233 0.143272924 0.040315869 18 6 -0.115361616 -0.176867480 -0.097629742 19 15 -0.105862031 -0.014821987 0.047344864 20 8 0.046764300 0.022747695 -0.023352383 21 8 0.035215533 0.011520335 -0.006138741 22 6 -0.003072467 0.016751319 -0.004203812 23 6 0.006865680 0.013681319 0.009152185 24 6 0.017661908 -0.000133152 -0.023674846 25 6 -0.020936162 0.019978409 -0.010931645 26 6 0.024160525 -0.019684767 0.004789939 27 6 -0.018695187 -0.004103258 0.024276875 28 6 0.000865284 -0.013855497 0.022549980 29 1 -0.002494045 -0.002211404 0.002958255 30 1 -0.004325383 0.002226390 -0.000122981 31 1 0.003648598 0.001335605 0.004054178 32 1 0.004377901 0.000744159 0.002707548 33 1 -0.001380299 0.004079920 -0.002794038 34 1 -0.007070249 -0.000587785 -0.003875389 35 1 0.002387394 0.004576419 -0.008050356 36 1 -0.001730331 0.006772872 -0.003450627 37 1 0.027426308 -0.012530319 -0.015117976 38 1 -0.016208473 0.002938625 0.015592851 39 1 0.019998917 -0.012919627 0.001472920 40 1 -0.019276155 0.013658974 -0.001743997 41 1 0.017902385 -0.002097778 -0.015750493 42 1 -0.002763525 0.013508609 -0.019387314 43 1 0.002447350 -0.000090549 0.019801899 44 1 0.000828583 0.014421098 0.032187195 45 1 0.001378694 -0.018543903 -0.025165056 46 1 0.022703838 -0.005568830 -0.033907500 47 1 -0.017765298 0.021083217 0.027618833 48 1 -0.001989035 -0.017561771 0.028342605 49 1 -0.020782001 0.017445230 -0.025118257 ------------------------------------------------------------------- Cartesian Forces: Max 0.176867480 RMS 0.029648261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.165292994 RMS 0.014687474 Search for a local minimum. Step number 3 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.712 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.06274372 RMS(Int)= 0.00210950 Iteration 2 RMS(Cart)= 0.00435214 RMS(Int)= 0.00021216 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00021207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86530 -0.00594 -0.01940 0.00000 -0.01940 2.84590 R2 2.05470 -0.00175 -0.00223 0.00000 -0.00223 2.05248 R3 1.97080 0.03726 0.11034 0.00000 0.11034 2.08114 R4 1.98913 0.02505 0.07261 0.00000 0.07261 2.06174 R5 2.29356 -0.00603 -0.02044 0.00000 -0.02044 2.27312 R6 2.51892 0.00192 0.00053 0.00000 0.00053 2.51945 R7 2.74523 -0.01061 -0.02106 0.00000 -0.02106 2.72417 R8 1.88616 0.01271 0.02840 0.00000 0.02840 1.91456 R9 2.88562 0.00300 0.00482 0.00000 0.00482 2.89045 R10 2.88692 0.00165 -0.00927 0.00000 -0.00927 2.87765 R11 2.05324 0.00018 -0.00029 0.00000 -0.00029 2.05295 R12 2.28275 -0.01449 -0.03494 0.00000 -0.03494 2.24781 R13 2.53312 0.01134 0.00773 0.00000 0.00773 2.54085 R14 2.67946 -0.00514 -0.01264 0.00000 -0.01264 2.66682 R15 2.04779 -0.00244 -0.00684 0.00000 -0.00684 2.04095 R16 2.05103 -0.00183 -0.00493 0.00000 -0.00493 2.04610 R17 3.03911 0.02146 0.02570 0.00000 0.02570 3.06480 R18 2.71847 -0.00317 -0.00992 0.00000 -0.00992 2.70855 R19 1.86765 0.00408 0.01176 0.00000 0.01176 1.87941 R20 2.07474 -0.00736 -0.01236 0.00000 -0.01236 2.06238 R21 2.06762 -0.00899 -0.01700 0.00000 -0.01700 2.05061 R22 1.98670 0.02674 0.07119 0.00000 0.07119 2.05789 R23 2.85983 -0.00472 -0.01974 0.00000 -0.01974 2.84009 R24 2.06042 -0.00145 0.00106 0.00000 0.00106 2.06148 R25 1.99413 0.02730 0.07585 0.00000 0.07585 2.06998 R26 1.98634 0.02457 0.07108 0.00000 0.07108 2.05742 R27 2.27922 -0.01189 -0.03493 0.00000 -0.03493 2.24429 R28 2.56245 -0.00121 0.01440 0.00000 0.01440 2.57685 R29 2.41874 0.16529 0.22768 0.00000 0.22768 2.64643 R30 1.88612 -0.00228 0.01371 0.00000 0.01371 1.89984 R31 3.46994 0.00565 0.03647 0.00000 0.03647 3.50641 R32 2.99499 -0.00275 0.03024 0.00000 0.03024 3.02523 R33 2.06379 -0.00789 -0.00875 0.00000 -0.00875 2.05504 R34 2.89710 -0.03590 -0.03647 0.00000 -0.03647 2.86063 R35 2.82907 -0.01609 -0.00699 0.00000 -0.00699 2.82208 R36 2.87940 -0.00018 0.00048 0.00000 0.00048 2.87987 R37 1.99034 0.02679 0.07336 0.00000 0.07336 2.06370 R38 2.05968 -0.00548 -0.01117 0.00000 -0.01117 2.04851 R39 2.64377 -0.00316 -0.00709 0.00000 -0.00709 2.63668 R40 2.62466 0.00064 -0.00025 0.00000 -0.00025 2.62441 R41 2.62927 -0.00794 -0.02388 0.00000 -0.02388 2.60539 R42 1.97760 0.02258 0.06587 0.00000 0.06587 2.04347 R43 2.64530 -0.01142 -0.02736 0.00000 -0.02736 2.61794 R44 1.97917 0.02376 0.06674 0.00000 0.06674 2.04592 R45 2.63216 -0.00479 -0.00864 0.00000 -0.00864 2.62353 R46 1.97879 0.02366 0.06662 0.00000 0.06662 2.04541 R47 2.61677 -0.00224 -0.00689 0.00000 -0.00689 2.60988 R48 1.97942 0.02382 0.06697 0.00000 0.06697 2.04639 R49 1.97926 0.02378 0.06691 0.00000 0.06691 2.04616 A1 1.83925 0.01126 0.01829 0.00000 0.01812 1.85737 A2 1.92346 -0.00855 -0.01815 0.00000 -0.01824 1.90522 A3 2.18593 -0.03229 -0.05751 0.00000 -0.05786 2.12807 A4 1.85061 0.00110 0.00180 0.00000 0.00199 1.85260 A5 1.92714 0.00509 0.00962 0.00000 0.00926 1.93640 A6 1.71297 0.02728 0.05365 0.00000 0.05339 1.76636 A7 2.08792 0.00027 -0.00795 0.00000 -0.00795 2.07997 A8 2.04528 -0.00497 -0.00459 0.00000 -0.00460 2.04069 A9 2.14997 0.00470 0.01254 0.00000 0.01254 2.16251 A10 2.12072 0.00160 0.00510 0.00000 0.00510 2.12582 A11 2.08794 0.00450 0.00963 0.00000 0.00963 2.09757 A12 2.07451 -0.00611 -0.01473 0.00000 -0.01473 2.05979 A13 1.94969 0.00172 0.00844 0.00000 0.00847 1.95816 A14 1.91089 -0.00290 -0.01852 0.00000 -0.01852 1.89237 A15 1.87819 0.00207 0.00563 0.00000 0.00557 1.88376 A16 1.88656 0.00111 0.00625 0.00000 0.00632 1.89288 A17 1.92575 -0.00095 -0.00352 0.00000 -0.00359 1.92216 A18 1.91273 -0.00116 0.00138 0.00000 0.00138 1.91411 A19 2.11060 0.00843 0.01416 0.00000 0.01414 2.12474 A20 2.01744 -0.00521 -0.00436 0.00000 -0.00437 2.01307 A21 2.15414 -0.00333 -0.01001 0.00000 -0.01002 2.14412 A22 1.92505 -0.00144 -0.01970 0.00000 -0.01965 1.90540 A23 1.89094 0.00104 -0.00009 0.00000 -0.00011 1.89082 A24 1.91736 0.00309 0.01584 0.00000 0.01582 1.93318 A25 1.91769 0.00227 0.00930 0.00000 0.00924 1.92693 A26 1.91461 -0.00347 -0.00203 0.00000 -0.00187 1.91274 A27 1.89784 -0.00141 -0.00302 0.00000 -0.00309 1.89475 A28 2.02177 0.00923 0.00171 0.00000 0.00171 2.02347 A29 2.12699 0.00219 0.00329 0.00000 0.00329 2.13028 A30 2.07541 -0.00041 -0.00015 0.00000 -0.00015 2.07526 A31 2.08076 -0.00177 -0.00312 0.00000 -0.00312 2.07764 A32 1.91258 0.00078 0.00188 0.00000 0.00178 1.91436 A33 1.90994 0.00067 0.00076 0.00000 0.00063 1.91057 A34 2.07007 -0.02145 -0.04168 0.00000 -0.04188 2.02819 A35 1.86060 0.00287 0.00367 0.00000 0.00365 1.86426 A36 1.84936 0.01001 0.02040 0.00000 0.02025 1.86962 A37 1.84986 0.00961 0.01999 0.00000 0.01978 1.86965 A38 1.90634 0.01303 0.02104 0.00000 0.02120 1.92755 A39 1.98658 -0.01598 -0.02992 0.00000 -0.03025 1.95633 A40 2.11027 -0.02970 -0.05132 0.00000 -0.05181 2.05846 A41 1.80381 0.00648 0.01122 0.00000 0.01160 1.81541 A42 1.91526 0.00365 0.00618 0.00000 0.00614 1.92140 A43 1.71221 0.02770 0.05281 0.00000 0.05195 1.76416 A44 2.11450 0.00513 0.01162 0.00000 0.01162 2.12612 A45 2.01464 -0.00921 -0.01336 0.00000 -0.01336 2.00128 A46 2.15381 0.00409 0.00174 0.00000 0.00174 2.15555 A47 2.19748 -0.00123 0.03043 0.00000 0.03042 2.22790 A48 2.02315 0.00172 -0.03348 0.00000 -0.03348 1.98966 A49 2.06255 -0.00049 0.00305 0.00000 0.00305 2.06561 A50 2.03131 0.00122 0.01185 0.00000 0.01215 2.04346 A51 2.07360 -0.02310 -0.03961 0.00000 -0.03960 2.03400 A52 2.01654 -0.00511 -0.00411 0.00000 -0.00358 2.01296 A53 1.83682 0.01754 0.02095 0.00000 0.02103 1.85785 A54 1.82193 -0.00455 -0.01557 0.00000 -0.01628 1.80565 A55 1.62809 0.01925 0.03149 0.00000 0.03165 1.65974 A56 1.72434 0.00449 0.00421 0.00000 0.00348 1.72783 A57 1.95962 -0.01175 -0.03110 0.00000 -0.03194 1.92768 A58 1.99391 -0.01171 -0.02153 0.00000 -0.02157 1.97234 A59 2.03403 -0.02394 -0.02659 0.00000 -0.02714 2.00689 A60 1.88079 0.00077 -0.01203 0.00000 -0.01203 1.86876 A61 1.87176 0.03735 0.07808 0.00000 0.07859 1.95035 A62 2.05423 -0.01013 -0.02242 0.00000 -0.02248 2.03175 A63 1.78193 0.02247 0.04528 0.00000 0.04540 1.82733 A64 1.96279 -0.01606 -0.02749 0.00000 -0.02708 1.93571 A65 1.97291 -0.01387 -0.02758 0.00000 -0.02707 1.94584 A66 1.78885 0.02061 0.03746 0.00000 0.03722 1.82607 A67 1.90506 -0.00527 -0.01007 0.00000 -0.00921 1.89585 A68 2.11176 0.00486 0.00234 0.00000 0.00235 2.11410 A69 2.10340 -0.00251 -0.00213 0.00000 -0.00213 2.10127 A70 2.06802 -0.00235 -0.00020 0.00000 -0.00021 2.06781 A71 2.10873 -0.00003 -0.00235 0.00000 -0.00235 2.10637 A72 2.08792 0.00173 0.00435 0.00000 0.00435 2.09227 A73 2.08654 -0.00170 -0.00200 0.00000 -0.00199 2.08454 A74 2.11029 0.00156 0.00027 0.00000 0.00027 2.11056 A75 2.07213 0.00118 0.00450 0.00000 0.00450 2.07663 A76 2.10076 -0.00274 -0.00477 0.00000 -0.00477 2.09599 A77 2.09598 0.00169 0.00236 0.00000 0.00237 2.09835 A78 2.09620 -0.00190 -0.00404 0.00000 -0.00404 2.09216 A79 2.09100 0.00021 0.00167 0.00000 0.00167 2.09267 A80 2.09507 0.00023 -0.00064 0.00000 -0.00064 2.09443 A81 2.10653 -0.00244 -0.00447 0.00000 -0.00447 2.10206 A82 2.08158 0.00221 0.00511 0.00000 0.00511 2.08670 A83 2.08828 -0.00110 0.00055 0.00000 0.00056 2.08884 A84 2.10178 -0.00011 -0.00124 0.00000 -0.00125 2.10053 A85 2.09313 0.00121 0.00069 0.00000 0.00068 2.09381 D1 0.93588 0.00463 0.00838 0.00000 0.00816 0.94405 D2 -2.20992 0.00369 0.00635 0.00000 0.00615 -2.20377 D3 -1.05350 0.00142 0.00488 0.00000 0.00505 -1.04845 D4 2.08388 0.00047 0.00285 0.00000 0.00304 2.08692 D5 -3.08540 -0.00502 -0.01065 0.00000 -0.01063 -3.09603 D6 0.05198 -0.00596 -0.01268 0.00000 -0.01264 0.03934 D7 3.13689 -0.00066 -0.00250 0.00000 -0.00247 3.13442 D8 -0.00800 -0.00227 -0.00381 0.00000 -0.00380 -0.01179 D9 -0.00907 -0.00165 -0.00464 0.00000 -0.00465 -0.01372 D10 3.12922 -0.00326 -0.00595 0.00000 -0.00597 3.12325 D11 -0.89781 -0.00326 -0.00751 0.00000 -0.00756 -0.90538 D12 -2.98694 -0.00383 -0.00854 0.00000 -0.00851 -2.99545 D13 1.21851 -0.00202 -0.00310 0.00000 -0.00305 1.21546 D14 2.24705 -0.00168 -0.00624 0.00000 -0.00631 2.24074 D15 0.15793 -0.00225 -0.00727 0.00000 -0.00726 0.15067 D16 -1.91981 -0.00044 -0.00183 0.00000 -0.00179 -1.92160 D17 -0.69724 -0.00109 0.00215 0.00000 0.00209 -0.69515 D18 2.49093 0.00150 0.00781 0.00000 0.00782 2.49875 D19 1.40616 -0.00289 -0.01152 0.00000 -0.01153 1.39463 D20 -1.68885 -0.00031 -0.00585 0.00000 -0.00580 -1.69465 D21 -2.78575 -0.00418 -0.00806 0.00000 -0.00809 -2.79384 D22 0.40242 -0.00160 -0.00240 0.00000 -0.00236 0.40006 D23 -1.26211 -0.00094 0.00103 0.00000 0.00093 -1.26118 D24 0.83750 0.00162 0.00047 0.00000 0.00045 0.83795 D25 2.90847 0.00231 0.00579 0.00000 0.00583 2.91430 D26 2.89360 -0.00198 -0.00200 0.00000 -0.00207 2.89153 D27 -1.28997 0.00058 -0.00257 0.00000 -0.00255 -1.29252 D28 0.78099 0.00127 0.00275 0.00000 0.00284 0.78383 D29 0.79415 -0.00081 -0.00229 0.00000 -0.00235 0.79180 D30 2.89377 0.00175 -0.00285 0.00000 -0.00283 2.89093 D31 -1.31846 0.00244 0.00246 0.00000 0.00255 -1.31590 D32 3.13496 -0.00232 -0.00478 0.00000 -0.00472 3.13024 D33 0.00041 -0.00373 -0.00698 0.00000 -0.00693 -0.00652 D34 0.04124 -0.00001 0.00041 0.00000 0.00036 0.04160 D35 -3.09331 -0.00142 -0.00180 0.00000 -0.00185 -3.09516 D36 1.89317 -0.00100 -0.01620 0.00000 -0.01632 1.87685 D37 -0.19028 -0.00281 -0.00972 0.00000 -0.00968 -0.19996 D38 -2.27576 -0.00033 -0.01049 0.00000 -0.01042 -2.28618 D39 -3.04315 0.00918 0.00421 0.00000 0.00397 -3.03918 D40 -0.88754 -0.02161 -0.03983 0.00000 -0.03930 -0.92684 D41 1.24872 0.01011 0.02399 0.00000 0.02370 1.27242 D42 -2.60759 -0.00288 -0.00409 0.00000 -0.00404 -2.61163 D43 -0.57324 0.00141 0.00183 0.00000 0.00175 -0.57149 D44 1.55038 -0.00102 -0.00186 0.00000 -0.00184 1.54855 D45 0.52694 -0.00147 -0.00187 0.00000 -0.00182 0.52512 D46 2.56128 0.00283 0.00405 0.00000 0.00398 2.56526 D47 -1.59828 0.00039 0.00036 0.00000 0.00039 -1.59789 D48 -2.72730 0.00486 0.00902 0.00000 0.00885 -2.71845 D49 0.39183 0.00569 0.00887 0.00000 0.00871 0.40053 D50 1.55021 -0.00222 -0.00144 0.00000 -0.00097 1.54924 D51 -1.61385 -0.00139 -0.00158 0.00000 -0.00111 -1.61496 D52 -0.48056 -0.00360 -0.00746 0.00000 -0.00776 -0.48832 D53 2.63857 -0.00277 -0.00760 0.00000 -0.00791 2.63066 D54 3.13560 -0.00391 -0.00768 0.00000 -0.00766 3.12794 D55 -0.00264 -0.00248 -0.00510 0.00000 -0.00513 -0.00777 D56 -0.02903 -0.00304 -0.00770 0.00000 -0.00767 -0.03670 D57 3.11592 -0.00162 -0.00511 0.00000 -0.00514 3.11078 D58 -1.84796 0.00286 0.00230 0.00000 0.00239 -1.84557 D59 2.21121 -0.00144 -0.00170 0.00000 -0.00149 2.20972 D60 0.29860 -0.00716 -0.01305 0.00000 -0.01330 0.28530 D61 1.29020 0.00141 -0.00035 0.00000 -0.00029 1.28991 D62 -0.93381 -0.00289 -0.00435 0.00000 -0.00418 -0.93798 D63 -2.84642 -0.00861 -0.01570 0.00000 -0.01599 -2.86241 D64 -1.08958 -0.00258 -0.00330 0.00000 -0.00313 -1.09271 D65 3.09215 0.01999 0.04533 0.00000 0.04500 3.13715 D66 0.98856 -0.01325 -0.02968 0.00000 -0.02959 0.95898 D67 1.24645 -0.01736 -0.02892 0.00000 -0.02850 1.21795 D68 -0.85501 0.00521 0.01972 0.00000 0.01964 -0.83537 D69 -2.95859 -0.02803 -0.05530 0.00000 -0.05496 -3.01355 D70 2.94881 0.00716 0.00659 0.00000 0.00657 2.95538 D71 0.84735 0.02972 0.05522 0.00000 0.05471 0.90206 D72 -1.25624 -0.00352 -0.01979 0.00000 -0.01988 -1.27611 D73 -1.07190 0.00578 0.00996 0.00000 0.01047 -1.06143 D74 1.09881 -0.00077 -0.00344 0.00000 -0.00334 1.09547 D75 3.13823 -0.00132 -0.00091 0.00000 -0.00112 3.13712 D76 2.89882 0.00674 0.00627 0.00000 0.00706 2.90589 D77 -1.21365 0.00020 -0.00713 0.00000 -0.00675 -1.22040 D78 0.82577 -0.00035 -0.00459 0.00000 -0.00453 0.82124 D79 1.05088 0.00332 0.01106 0.00000 0.01090 1.06178 D80 -3.06160 -0.00322 -0.00234 0.00000 -0.00291 -3.06451 D81 -1.02217 -0.00377 0.00020 0.00000 -0.00069 -1.02287 D82 -0.70406 0.00673 0.01241 0.00000 0.01287 -0.69119 D83 2.43315 0.00790 0.01462 0.00000 0.01508 2.44822 D84 -2.77605 -0.00465 -0.00917 0.00000 -0.00952 -2.78556 D85 0.36116 -0.00349 -0.00696 0.00000 -0.00731 0.35385 D86 1.45904 -0.00413 -0.00721 0.00000 -0.00732 1.45171 D87 -1.68695 -0.00297 -0.00500 0.00000 -0.00512 -1.69206 D88 3.13824 0.00132 0.00264 0.00000 0.00264 3.14088 D89 -0.00313 0.00156 0.00279 0.00000 0.00279 -0.00034 D90 0.00095 0.00018 0.00048 0.00000 0.00048 0.00143 D91 -3.14042 0.00042 0.00063 0.00000 0.00063 -3.13979 D92 -3.13721 -0.00149 -0.00294 0.00000 -0.00293 -3.14014 D93 0.00562 -0.00119 -0.00226 0.00000 -0.00225 0.00336 D94 0.00010 -0.00034 -0.00077 0.00000 -0.00078 -0.00067 D95 -3.14026 -0.00003 -0.00010 0.00000 -0.00010 -3.14035 D96 -0.00174 0.00000 -0.00009 0.00000 -0.00009 -0.00183 D97 3.14023 0.00017 0.00017 0.00000 0.00017 3.14040 D98 3.13962 -0.00024 -0.00024 0.00000 -0.00023 3.13939 D99 -0.00159 -0.00007 0.00003 0.00000 0.00002 -0.00156 D100 -0.00036 0.00031 0.00068 0.00000 0.00068 0.00032 D101 3.14072 0.00014 0.00035 0.00000 0.00035 3.14106 D102 3.13998 0.00001 0.00000 0.00000 0.00000 3.13999 D103 -0.00213 -0.00016 -0.00034 0.00000 -0.00033 -0.00246 D104 0.00147 -0.00003 -0.00001 0.00000 -0.00001 0.00146 D105 -3.13990 0.00008 0.00014 0.00000 0.00014 -3.13976 D106 -3.14051 -0.00020 -0.00027 0.00000 -0.00027 -3.14078 D107 0.00131 -0.00009 -0.00012 0.00000 -0.00012 0.00119 D108 -0.00043 -0.00012 -0.00027 0.00000 -0.00027 -0.00070 D109 3.14094 -0.00023 -0.00042 0.00000 -0.00043 3.14051 D110 -3.14151 0.00004 0.00006 0.00000 0.00006 -3.14145 D111 -0.00015 -0.00006 -0.00009 0.00000 -0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.165293 0.000450 NO RMS Force 0.014687 0.000300 NO Maximum Displacement 0.257869 0.001800 NO RMS Displacement 0.063948 0.001200 NO Predicted change in Energy=-3.396598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120886 -4.258437 -1.386246 2 6 0 0.121016 -3.774630 -0.685106 3 8 0 1.151426 -4.376824 -0.835259 4 7 0 0.001519 -2.681688 0.069027 5 6 0 1.120341 -2.132556 0.793467 6 6 0 1.824169 -3.183837 1.653109 7 8 0 1.215236 -4.007939 2.257214 8 6 0 0.606680 -1.027962 1.707197 9 8 0 0.254410 0.093298 0.926032 10 1 0 -0.891629 -2.209216 0.143251 11 7 0 3.161837 -3.067724 1.723815 12 6 0 3.963534 -3.967290 2.499973 13 1 0 3.607513 -2.331860 1.224823 14 6 0 -0.214813 5.200954 0.734427 15 6 0 -1.187785 4.134130 0.317350 16 8 0 -2.357910 4.333808 0.280076 17 7 0 -0.615054 2.947784 -0.034776 18 6 0 -1.260402 1.775767 -0.448421 19 15 0 -1.334583 0.377536 0.769109 20 8 0 -2.047531 -0.863179 0.275290 21 8 0 -1.957405 0.914321 2.015758 22 6 0 -0.774003 1.143031 -1.836183 23 6 0 -0.935053 2.017978 -3.073518 24 6 0 -2.067629 2.813017 -3.252320 25 6 0 0.051373 2.041301 -4.050822 26 6 0 -2.203515 3.601786 -4.374918 27 6 0 -0.082843 2.833850 -5.179121 28 6 0 -1.209312 3.615740 -5.343819 29 1 0 0.388546 2.944721 0.024425 30 1 0 -1.242388 -5.301909 -1.110441 31 1 0 1.814938 -1.715160 0.069920 32 1 0 -0.255243 -1.401322 2.240251 33 1 0 1.362266 -0.744597 2.429098 34 1 0 4.850474 -3.447037 2.865686 35 1 0 3.405017 -4.287607 3.373461 36 1 0 0.772208 5.001500 0.314849 37 1 0 0.271631 0.876694 -1.667904 38 1 0 -2.848938 2.813517 -2.504727 39 1 0 0.933133 1.426671 -3.920955 40 1 0 -3.088177 4.212605 -4.500747 41 1 0 0.691478 2.846361 -5.936054 42 1 0 -1.313163 4.235738 -6.225429 43 1 0 -1.328651 0.240254 -2.065234 44 1 0 -2.296198 1.898663 -0.756060 45 1 0 4.306558 -4.866890 1.991102 46 1 0 -0.949475 -4.247145 -2.474060 47 1 0 -2.069029 -3.723322 -1.315459 48 1 0 -0.047038 5.205059 1.816878 49 1 0 -0.491649 6.239646 0.561687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505984 0.000000 3 O 2.341155 1.202883 0.000000 4 N 2.421518 1.333236 2.239086 0.000000 5 C 3.780690 2.425126 2.773167 1.441569 0.000000 6 C 4.366439 2.952459 2.840383 2.466479 1.529559 7 O 4.335322 3.147856 3.115050 2.831997 2.380886 8 C 4.794773 3.674665 4.239776 2.405126 1.522785 9 O 5.116217 4.192187 4.887615 2.915298 2.392036 10 H 2.567339 2.040134 3.135296 1.013141 2.115817 11 N 5.425126 3.943248 3.507756 3.588168 2.430595 12 C 6.406153 4.994676 4.381717 4.822845 3.789744 13 H 5.734731 4.229075 3.802391 3.802819 2.532156 14 C 9.736442 9.093347 9.801243 7.913634 7.454293 15 C 8.563989 8.078761 8.901504 6.923258 6.695184 16 O 8.839318 8.533664 9.456983 7.404637 7.360412 17 N 7.349283 6.793789 7.577012 5.664088 5.432074 18 C 6.108241 5.724617 6.619738 4.661449 4.741857 19 P 5.116978 4.634004 5.599837 3.410885 3.511097 20 O 3.891934 3.755197 4.879790 2.747386 3.451846 21 O 6.247466 5.796617 6.766783 4.534140 4.499997 22 C 5.431264 5.129272 5.931098 4.342780 4.607935 23 C 6.501908 6.354062 7.089195 5.730586 6.033668 24 C 7.374553 7.401206 8.240044 6.745703 7.140745 25 C 6.939803 6.719966 7.262389 6.267557 6.483125 26 C 8.478641 8.569111 9.351098 8.005802 8.404933 27 C 8.109499 7.994356 8.508018 7.613891 7.860321 28 C 8.813222 8.836908 9.475298 8.391819 8.725622 29 H 7.493588 6.762003 7.411212 5.639881 5.187069 30 H 1.086124 2.091019 2.581057 3.131135 4.387728 31 H 4.148221 2.771435 2.888607 2.054912 1.086372 32 H 4.697226 3.785747 4.504564 2.533669 2.126057 33 H 5.750649 4.518856 4.888103 3.342736 2.158760 34 H 7.375258 5.923108 5.314551 5.649728 4.464957 35 H 6.568064 5.245929 4.774930 5.008199 4.064524 36 H 9.603331 8.856886 9.456190 7.725657 7.158563 37 H 5.328040 4.756406 5.391363 3.968876 3.979226 38 H 7.365440 7.452203 8.395895 6.704223 7.148210 39 H 6.554708 6.179303 6.576452 5.802282 5.910069 40 H 9.237364 9.415623 10.256136 8.829515 9.273693 41 H 8.629228 8.469675 8.854607 8.191237 8.382123 42 H 9.777816 9.844696 10.454873 9.444541 9.784785 43 H 4.554384 4.486154 5.383403 3.855149 4.449715 44 H 6.299871 6.167188 7.160595 5.190365 5.506768 45 H 6.421358 5.086638 4.264193 5.196426 4.366108 46 H 1.101293 2.137657 2.667634 3.134060 4.408215 47 H 1.091025 2.279534 3.320992 2.699809 4.141278 48 H 10.048429 9.323250 10.014122 8.078251 7.500049 49 H 10.695800 10.110172 10.833310 8.948527 8.529127 6 7 8 9 10 6 C 0.000000 7 O 1.189490 0.000000 8 C 2.476489 3.090812 0.000000 9 O 3.705726 4.417621 1.411219 0.000000 10 H 3.256550 3.484698 2.467026 2.688443 0.000000 11 N 1.344558 2.226606 3.269515 4.368255 4.434614 12 C 2.430609 2.759299 4.531734 5.720426 5.676053 13 H 2.022278 3.098074 3.307238 4.148972 4.628944 14 C 8.677912 9.442861 6.357715 5.132741 7.464462 15 C 8.025508 8.708092 5.639059 4.333445 6.352642 16 O 8.711487 9.287690 6.290792 5.022290 6.706704 17 N 6.811427 7.548858 4.509286 3.134838 5.167479 18 C 6.207147 6.848393 3.999198 2.648486 4.045511 19 P 4.841751 5.286626 2.573701 1.621824 2.697998 20 O 4.719524 4.946027 3.020323 2.576286 1.779145 21 O 5.588087 5.861108 3.231441 2.598789 3.794554 22 C 6.135751 6.873533 4.378931 3.128802 3.894812 23 C 7.550707 8.327792 5.874515 4.595173 5.312124 24 C 8.670155 9.362564 6.819228 5.499760 6.175412 25 C 7.935975 8.816983 6.548552 5.348366 6.045362 26 C 9.929956 10.657436 8.143948 6.815493 7.476807 27 C 9.302076 10.187942 7.925302 6.700542 7.376605 28 C 10.217302 11.035153 8.635892 7.339013 8.008682 29 H 6.501757 7.349030 4.319898 2.993576 5.311877 30 H 4.639742 4.365246 5.442863 5.957843 3.355522 31 H 2.159534 3.225017 2.147743 2.537459 2.752267 32 H 2.801081 2.992833 1.080026 2.054460 2.335614 33 H 2.601039 3.271171 1.082749 2.046611 3.528490 34 H 3.270801 3.728245 5.020339 6.117192 6.474226 35 H 2.583989 2.473735 4.607864 5.925248 5.763257 36 H 8.360461 9.227082 6.190352 4.973139 7.402178 37 H 5.470595 6.336922 3.889895 2.709707 3.762486 38 H 8.665667 9.258826 6.666226 5.366607 6.005889 39 H 7.288409 8.233124 6.148812 5.072655 5.750409 40 H 10.803168 11.478969 8.924913 7.588906 8.223826 41 H 9.759184 10.695110 8.569530 7.406660 8.063686 42 H 11.267844 12.095711 9.711791 8.411925 9.070569 43 H 5.957411 6.572827 4.425507 3.387529 3.326905 44 H 6.972325 7.503194 4.802027 3.548855 4.433536 45 H 3.018139 3.219455 5.339201 6.492900 6.123638 46 H 5.085002 5.208468 5.501606 5.643528 3.317652 47 H 4.925487 4.861212 4.853950 4.998923 2.409693 48 H 8.596617 9.309488 6.268169 5.197555 7.647604 49 H 9.765053 10.526218 7.438861 6.202173 8.468669 11 12 13 14 15 11 N 0.000000 12 C 1.433304 0.000000 13 H 0.994543 2.104137 0.000000 14 C 8.986195 10.229000 8.461321 0.000000 15 C 8.530185 9.845454 8.101075 1.502911 0.000000 16 O 9.345302 10.667560 8.994996 2.356107 1.187625 17 N 7.317368 8.672178 6.876867 2.414258 1.363610 18 C 6.908995 8.304531 6.585510 3.771510 2.480636 19 P 5.744482 7.067068 5.654451 4.951813 3.786508 20 O 5.839157 7.121631 5.919304 6.351644 5.070901 21 O 6.492191 7.689091 6.490884 4.801422 3.720763 22 C 6.774576 8.207429 6.375131 4.836059 3.708854 23 C 8.103288 9.533278 7.617856 5.015030 4.004992 24 C 9.310873 10.744132 8.872531 5.002931 3.906662 25 C 8.314058 9.711905 7.720304 5.740459 4.999637 26 C 10.510181 11.941002 10.016651 5.711188 4.830370 27 C 9.644016 11.027110 9.017415 6.371079 5.755243 28 C 10.664290 12.074177 10.085772 6.359796 5.684895 29 H 6.835829 8.166075 6.296428 2.441052 1.996327 30 H 5.694013 6.474405 6.147860 10.713057 9.543606 31 H 2.525656 3.948888 2.219785 7.238376 6.579648 32 H 3.836670 4.944667 4.100961 6.771941 5.933668 33 H 3.022052 4.142146 3.001802 6.380334 5.896119 34 H 2.073462 1.091363 2.341154 10.246324 10.021412 35 H 2.066055 1.085138 2.912489 10.492877 10.067736 36 H 8.532754 9.767217 7.914870 1.090890 2.143341 37 H 5.951091 7.380077 5.458094 4.970618 4.084363 38 H 9.412703 10.836796 9.059261 4.809427 3.530944 39 H 7.551830 8.916640 6.910709 6.102096 5.458192 40 H 11.437265 12.870408 10.974718 6.053107 5.179933 41 H 9.987626 11.326904 9.305664 7.131675 6.655451 42 H 11.685746 13.086858 11.083891 7.111794 6.544769 43 H 6.742706 8.157927 6.465752 5.804074 4.567146 44 H 7.784916 9.175805 7.528281 4.178378 2.716266 45 H 2.149146 1.088988 2.739020 11.107814 10.677436 46 H 5.993002 6.996926 6.173831 10.005034 8.837112 47 H 6.085141 7.142048 6.372780 9.342529 8.073550 48 H 8.873809 10.034107 8.397108 1.095384 2.167205 49 H 10.066064 11.304299 9.524368 1.088742 2.231032 16 17 18 19 20 16 O 0.000000 17 N 2.248943 0.000000 18 C 2.877292 1.400428 0.000000 19 P 4.115634 2.787495 1.855514 0.000000 20 O 5.206250 4.083083 2.847344 1.513779 0.000000 21 O 3.855631 3.184582 2.701866 1.493379 2.489349 22 C 4.143474 2.554890 1.600882 2.772684 3.178848 23 C 4.316733 3.193883 2.656248 4.197196 4.555566 24 C 3.856798 3.532807 3.096669 4.758237 5.094984 25 C 5.460486 4.170667 3.842988 5.284006 5.617531 26 C 4.714728 4.667736 4.431838 6.132849 6.448618 27 C 6.101527 5.173057 4.988558 6.556048 6.875945 28 C 5.784730 5.383795 5.230013 6.918782 7.234481 29 H 3.088356 1.005349 2.075829 3.180278 4.527417 30 H 9.799234 8.343143 7.108593 5.983085 4.719198 31 H 7.351656 5.259169 4.681128 3.845481 3.960646 32 H 6.415233 4.921375 4.281728 2.548248 2.713479 33 H 6.651932 4.859438 4.637966 3.359723 4.034807 34 H 10.917314 8.898225 8.695044 7.568218 7.808262 35 H 10.821699 8.951420 8.552042 7.142130 7.145324 36 H 3.200729 2.502896 3.888373 5.101566 6.507455 37 H 4.760331 2.782576 2.154669 2.961101 3.490226 38 H 3.210533 3.333005 2.797994 4.352618 4.678552 39 H 6.077094 4.451185 4.122130 5.314124 5.633493 40 H 4.837793 5.259373 5.069545 6.749387 7.046776 41 H 7.081775 6.045030 5.922003 7.426926 7.735868 42 H 6.589591 6.361632 6.279177 7.988100 8.294432 43 H 4.828772 3.458713 2.230817 2.837672 2.685592 44 H 2.647134 2.108826 1.087482 2.358955 2.958596 45 H 11.488934 9.454924 9.003733 7.798702 7.703776 46 H 9.121498 7.604535 6.362025 5.661636 4.496207 47 H 8.218670 6.946786 5.625443 4.658526 3.272821 48 H 2.908775 2.974317 4.285310 5.104956 6.572822 49 H 2.682247 3.347739 4.640853 5.926036 7.276876 21 22 23 24 25 21 O 0.000000 22 C 4.036112 0.000000 23 C 5.306975 1.523964 0.000000 24 C 5.600879 2.543181 1.395272 0.000000 25 C 6.489119 2.528391 1.388778 2.392346 0.000000 26 C 6.937130 3.812369 2.410619 1.378712 2.761280 27 C 7.678858 3.809436 2.413602 2.766291 1.385354 28 C 7.875321 4.313618 2.789683 2.399050 2.395835 29 H 3.686654 2.838920 3.493997 4.097219 4.187779 30 H 6.994704 6.502564 7.584779 8.433309 8.015136 31 H 4.993098 4.301755 5.601782 6.827590 5.848220 32 H 2.882699 4.833235 6.355304 7.156378 7.177971 33 H 3.734042 5.130243 6.571778 7.529894 7.174192 34 H 8.129640 8.649337 9.930400 11.156990 10.049443 35 H 7.593351 8.607928 10.008004 11.147632 10.316103 36 H 5.200857 4.680330 4.826715 5.057552 5.323670 37 H 4.305739 1.092064 2.175860 3.425180 2.661413 38 H 4.983630 2.746422 2.149270 1.081360 3.376171 39 H 6.622860 2.709435 2.134927 3.372476 1.082652 40 H 7.390680 4.677348 3.389589 2.135166 3.843666 41 H 8.601201 4.675244 3.394987 3.849182 2.147546 42 H 8.908649 5.396389 3.872463 3.381232 3.377340 43 H 4.183801 1.084023 2.081311 2.928203 3.015095 44 H 2.960858 2.013634 2.690272 2.668259 4.048073 45 H 8.524098 8.750964 10.026279 11.274073 10.116055 46 H 6.914848 5.430624 6.293753 7.190400 6.559911 47 H 5.711146 5.062572 6.110580 6.817270 6.723778 48 H 4.701010 5.511207 5.904408 5.958307 6.667005 49 H 5.711554 5.639591 5.588721 5.363967 6.260688 26 27 28 29 30 26 C 0.000000 27 C 2.394518 0.000000 28 C 1.388310 1.381090 0.000000 29 H 5.148274 5.226030 5.641052 0.000000 30 H 9.531861 9.170021 9.871528 8.482616 0.000000 31 H 8.010896 7.200520 8.177600 4.873515 4.858525 32 H 8.519819 8.544793 9.143264 4.920613 5.236046 33 H 8.826124 8.531038 9.275979 4.510171 6.331006 34 H 12.323595 11.336052 12.409665 8.296754 7.508202 35 H 12.399013 11.663060 12.639062 8.521837 6.537014 36 H 5.727830 5.967707 6.153639 2.112317 10.594824 37 H 4.569507 4.035437 4.817460 2.674767 6.385778 38 H 2.129683 3.847607 3.375260 4.110368 8.389588 39 H 3.843926 2.143675 3.377371 4.262285 7.609577 40 H 1.082387 3.375380 2.144098 5.845709 10.267769 41 H 3.374728 1.082902 2.134405 5.968982 9.665438 42 H 2.149189 2.138630 1.082783 6.604787 10.822885 43 H 4.171321 4.239701 4.707151 3.824863 5.624469 44 H 4.000669 5.033586 5.017690 2.985170 7.285900 45 H 12.434860 11.400892 12.497236 8.957673 6.371782 46 H 8.172613 7.629476 8.374246 7.730179 1.748651 47 H 7.939495 7.865705 8.415975 7.231718 1.793685 48 H 6.749756 7.387010 7.426466 2.917491 10.972440 49 H 5.853106 6.687559 6.501917 3.452525 11.686194 31 32 33 34 35 31 H 0.000000 32 H 3.015706 0.000000 33 H 2.590873 1.755929 0.000000 34 H 4.475510 5.535745 4.434116 0.000000 35 H 4.478752 4.797115 4.197329 1.747495 0.000000 36 H 6.801529 6.764537 6.151085 9.721975 10.127897 37 H 3.481312 4.554189 4.539107 7.759761 7.867876 38 H 6.992100 6.856161 7.398449 11.283476 11.139615 39 H 5.155168 6.882604 6.724710 9.228060 9.590187 40 H 8.948179 9.218608 9.612650 13.264864 13.282256 41 H 7.625048 9.262346 9.128017 11.592011 12.038432 42 H 9.210299 10.225624 10.337431 13.403873 13.676524 43 H 4.273719 4.731192 5.330101 8.723054 8.514020 44 H 5.535647 4.902374 5.524165 9.631638 9.371591 45 H 4.453372 5.734307 5.084683 1.754060 1.749074 46 H 4.530426 5.550261 6.453909 7.924170 7.290866 47 H 4.586631 4.617854 5.887978 8.089365 7.229769 48 H 7.376195 6.623207 6.144865 9.997219 10.220095 49 H 8.297055 7.826740 7.463503 11.299492 11.572085 36 37 38 39 40 36 H 0.000000 37 H 4.603902 0.000000 38 H 5.084288 3.766897 0.000000 39 H 5.545028 2.411700 4.270024 0.000000 40 H 6.222129 5.517392 2.449239 4.926309 0.000000 41 H 6.612482 4.719424 4.930479 2.476801 4.267613 42 H 6.907271 5.879267 4.269068 4.271686 2.475023 43 H 5.722575 1.767436 3.020945 3.157047 4.980685 44 H 4.493280 2.910262 2.049468 4.546197 4.472610 45 H 10.615394 7.915663 11.419381 9.270455 13.388930 46 H 9.812219 5.328670 7.311762 6.150602 8.958174 47 H 9.319498 5.173302 6.689759 6.505690 8.611832 48 H 1.722989 5.565968 5.678591 6.939717 7.081376 49 H 1.786413 5.857894 5.167017 6.729696 6.039792 41 42 43 44 45 41 H 0.000000 42 H 2.456154 0.000000 43 H 5.084875 5.768133 0.000000 44 H 6.054475 6.028456 2.323877 0.000000 45 H 11.636273 13.488903 8.619302 9.844592 0.000000 46 H 8.062007 9.282476 4.521910 6.521974 6.924423 47 H 8.492999 9.382205 4.101251 5.654312 7.272496 48 H 8.137371 8.198863 6.431378 4.755101 10.973984 49 H 7.425281 7.124287 6.602574 4.882314 12.182823 46 47 48 49 46 H 0.000000 47 H 1.694151 0.000000 48 H 10.419727 9.675535 0.000000 49 H 10.926946 10.260240 1.686284 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918480 2.861052 -2.042018 2 6 0 3.242306 2.033872 -0.825919 3 8 0 4.027944 2.458578 -0.020111 4 7 0 2.620097 0.860357 -0.710878 5 6 0 2.857926 -0.019284 0.406168 6 6 0 4.347883 -0.289818 0.621554 7 8 0 5.091949 -0.456528 -0.291387 8 6 0 2.162048 -1.345536 0.131060 9 8 0 0.767200 -1.171816 0.256599 10 1 0 1.955959 0.564636 -1.416515 11 7 0 4.735440 -0.386815 1.905387 12 6 0 6.095694 -0.651491 2.271466 13 1 0 4.055447 -0.275266 2.622523 14 6 0 -3.732250 -3.354466 1.412462 15 6 0 -3.355032 -2.507931 0.229320 16 8 0 -3.934382 -2.583283 -0.804667 17 7 0 -2.325865 -1.642070 0.454116 18 6 0 -1.748417 -0.745578 -0.453659 19 15 0 -0.076841 -1.185734 -1.128216 20 8 0 0.499949 -0.187447 -2.109166 21 8 0 -0.191198 -2.548417 -1.728381 22 6 0 -1.661935 0.784556 0.008979 23 6 0 -2.985790 1.479299 0.304290 24 6 0 -4.110363 1.256713 -0.491056 25 6 0 -3.097408 2.350688 1.379894 26 6 0 -5.303785 1.889496 -0.215057 27 6 0 -4.295902 2.986823 1.659447 28 6 0 -5.401290 2.757838 0.863776 29 1 0 -1.957256 -1.678886 1.388728 30 1 0 3.867311 3.093658 -2.516654 31 1 0 2.429717 0.441547 1.291875 32 1 0 2.413687 -1.659802 -0.871123 33 1 0 2.497125 -2.106041 0.825106 34 1 0 6.122407 -1.202580 3.213092 35 1 0 6.554573 -1.288136 1.522042 36 1 0 -3.414565 -2.876082 2.339967 37 1 0 -1.012052 0.772394 0.886537 38 1 0 -4.049331 0.581332 -1.333361 39 1 0 -2.229573 2.530280 2.001784 40 1 0 -6.167664 1.708027 -0.841429 41 1 0 -4.374224 3.664422 2.500518 42 1 0 -6.338011 3.254568 1.083391 43 1 0 -1.197555 1.394728 -0.757276 44 1 0 -2.336249 -0.543616 -1.346006 45 1 0 6.739598 0.218585 2.390844 46 1 0 2.492368 3.824458 -1.720888 47 1 0 2.181992 2.538823 -2.779642 48 1 0 -3.206327 -4.315329 1.415901 49 1 0 -4.767147 -3.682112 1.496100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756036 0.0994580 0.0863206 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2624.9407402792 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.68460831 A.U. after 13 cycles Convg = 0.5924D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013095573 -0.007899312 -0.029669903 2 6 -0.010071650 0.011103903 0.001013329 3 8 0.014201899 -0.004745929 -0.002544730 4 7 -0.000494911 -0.005472945 0.003661214 5 6 -0.001513417 -0.004146916 -0.006522263 6 6 -0.006401235 0.004836130 -0.013247435 7 8 -0.008304597 -0.012868734 0.012815862 8 6 -0.002444395 0.002057571 -0.005037154 9 8 0.010053903 -0.006139529 0.003320540 10 1 0.002469078 0.001918722 -0.001117075 11 7 0.010482900 0.004719146 -0.002334963 12 6 0.010016370 -0.001696336 0.019132403 13 1 -0.000260989 -0.004273743 -0.001928928 14 6 0.031218499 0.008407501 0.021740590 15 6 -0.000795852 -0.011704484 -0.008277164 16 8 -0.022719726 0.005878348 -0.000900403 17 7 0.030206087 0.034410879 0.004809758 18 6 -0.032848672 -0.072289809 -0.056144953 19 15 -0.067874851 0.010060892 0.039941388 20 8 0.026667308 0.019094155 -0.016689349 21 8 0.025897108 0.002071462 -0.009129564 22 6 0.018641463 0.019105409 0.011164171 23 6 0.006006679 0.006832002 0.011370051 24 6 -0.002601685 -0.004133990 0.004325836 25 6 0.003008012 -0.002894076 0.001577513 26 6 -0.002994027 0.004083696 -0.005507294 27 6 0.003333204 -0.000126626 -0.005086837 28 6 -0.002522820 0.004880858 -0.005211181 29 1 -0.011032395 -0.009892849 -0.000353439 30 1 -0.004091366 0.002156261 0.000076906 31 1 0.003952706 0.001853037 0.004166559 32 1 0.001810857 -0.000093779 0.004302465 33 1 0.000533739 0.003486441 -0.001449337 34 1 -0.003022289 -0.000334901 -0.003220384 35 1 -0.000257153 0.000895854 -0.003762072 36 1 -0.003208057 0.006561554 -0.002482266 37 1 -0.002478132 -0.002957926 -0.012589757 38 1 0.004262315 0.001726476 -0.004220002 39 1 -0.003175421 0.003259782 -0.001023568 40 1 0.003781054 -0.002515945 0.000872320 41 1 -0.002561952 -0.000898025 0.003878820 42 1 0.000009391 -0.002369207 0.004023777 43 1 0.000356366 -0.002272289 0.014759608 44 1 0.000283321 0.018381262 0.027173712 45 1 -0.005376506 0.004248016 -0.006702666 46 1 0.008240944 -0.003493897 0.009778872 47 1 0.009206269 0.002395245 0.018124212 48 1 -0.005803803 -0.010828441 -0.002954658 49 1 -0.008688000 -0.010374913 -0.013922563 ------------------------------------------------------------------- Cartesian Forces: Max 0.072289809 RMS 0.014262174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023926459 RMS 0.007325990 Search for a local minimum. Step number 4 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00230 0.00289 0.00319 0.00353 0.00458 Eigenvalues --- 0.00466 0.00743 0.01063 0.01121 0.01211 Eigenvalues --- 0.01281 0.01306 0.01328 0.01428 0.01498 Eigenvalues --- 0.01666 0.01912 0.01961 0.01977 0.01997 Eigenvalues --- 0.02018 0.02052 0.02145 0.02156 0.02447 Eigenvalues --- 0.02572 0.02585 0.03612 0.03691 0.04599 Eigenvalues --- 0.04642 0.04850 0.05140 0.05253 0.05308 Eigenvalues --- 0.05636 0.05873 0.05933 0.06002 0.06089 Eigenvalues --- 0.06407 0.06817 0.06973 0.07067 0.07461 Eigenvalues --- 0.07639 0.09028 0.09777 0.10484 0.11193 Eigenvalues --- 0.13180 0.13715 0.15849 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16255 0.16277 Eigenvalues --- 0.16677 0.17115 0.18517 0.20273 0.20803 Eigenvalues --- 0.21941 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22039 0.22365 0.23468 0.24715 0.24971 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25277 0.26011 0.27202 0.28864 Eigenvalues --- 0.29130 0.29411 0.30053 0.30113 0.32672 Eigenvalues --- 0.32711 0.33676 0.33692 0.34834 0.34843 Eigenvalues --- 0.34882 0.34892 0.35186 0.35567 0.38585 Eigenvalues --- 0.39296 0.41080 0.41860 0.42900 0.44782 Eigenvalues --- 0.46400 0.46939 0.47715 0.50042 0.50047 Eigenvalues --- 0.50051 0.50053 0.50056 0.50059 0.50064 Eigenvalues --- 0.50071 0.50104 0.50447 0.51858 0.52877 Eigenvalues --- 0.54350 0.56487 0.57066 0.58522 0.58801 Eigenvalues --- 0.58936 0.75509 0.87380 0.88391 0.90245 Eigenvalues --- 1.028841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.02695308D-02. Quartic linear search produced a step of 0.21965. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.14804557 RMS(Int)= 0.00337038 Iteration 2 RMS(Cart)= 0.01371836 RMS(Int)= 0.00059389 Iteration 3 RMS(Cart)= 0.00002510 RMS(Int)= 0.00059382 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84590 0.00277 -0.00426 0.00770 0.00344 2.84934 R2 2.05248 -0.00159 -0.00049 -0.00289 -0.00338 2.04909 R3 2.08114 -0.00841 0.02424 -0.01394 0.01029 2.09144 R4 2.06174 -0.00565 0.01595 -0.01114 0.00481 2.06655 R5 2.27312 0.01486 -0.00449 0.01327 0.00877 2.28189 R6 2.51945 0.00261 0.00012 0.00307 0.00319 2.52264 R7 2.72417 -0.00306 -0.00463 -0.00416 -0.00878 2.71539 R8 1.91456 -0.00136 0.00624 -0.00350 0.00274 1.91730 R9 2.89045 0.00206 0.00106 0.00408 0.00514 2.89559 R10 2.87765 0.01112 -0.00204 0.02596 0.02392 2.90157 R11 2.05295 0.00046 -0.00006 0.00089 0.00083 2.05377 R12 2.24781 0.01968 -0.00767 0.01875 0.01107 2.25888 R13 2.54085 0.01189 0.00170 0.01374 0.01544 2.55629 R14 2.66682 0.00318 -0.00278 0.00648 0.00371 2.67052 R15 2.04095 0.00071 -0.00150 0.00187 0.00037 2.04132 R16 2.04610 0.00032 -0.00108 0.00097 -0.00012 2.04598 R17 3.06480 0.01722 0.00564 0.02089 0.02653 3.09133 R18 2.70855 0.00176 -0.00218 0.00375 0.00157 2.71013 R19 1.87941 -0.00231 0.00258 -0.00379 -0.00121 1.87821 R20 2.06238 -0.00369 -0.00272 -0.00641 -0.00912 2.05325 R21 2.05061 -0.00316 -0.00374 -0.00497 -0.00870 2.04191 R22 2.05789 -0.00207 0.01564 -0.00614 0.00950 2.06739 R23 2.84009 0.00499 -0.00434 0.01253 0.00820 2.84829 R24 2.06148 -0.00315 0.00023 -0.00605 -0.00581 2.05567 R25 2.06998 -0.00385 0.01666 -0.00876 0.00790 2.07787 R26 2.05742 -0.00548 0.01561 -0.01083 0.00478 2.06221 R27 2.24429 0.02340 -0.00767 0.02162 0.01395 2.25824 R28 2.57685 -0.00805 0.00316 -0.01016 -0.00700 2.56985 R29 2.64643 0.01396 0.05001 0.00088 0.05089 2.69732 R30 1.89984 -0.01100 0.00301 -0.01555 -0.01254 1.88729 R31 3.50641 -0.00637 0.00801 -0.01699 -0.00898 3.49743 R32 3.02523 -0.01747 0.00664 -0.04215 -0.03551 2.98972 R33 2.05504 -0.00588 -0.00192 -0.01058 -0.01251 2.04254 R34 2.86063 -0.02277 -0.00801 -0.02454 -0.03255 2.82808 R35 2.82208 -0.01768 -0.00154 -0.01621 -0.01775 2.80433 R36 2.87987 -0.00025 0.00011 -0.00049 -0.00039 2.87949 R37 2.06370 -0.00359 0.01611 -0.00837 0.00775 2.07145 R38 2.04851 -0.00141 -0.00245 -0.00189 -0.00434 2.04417 R39 2.63668 0.00032 -0.00156 0.00098 -0.00057 2.63611 R40 2.62441 0.00140 -0.00006 0.00200 0.00195 2.62636 R41 2.60539 0.00535 -0.00525 0.01014 0.00489 2.61028 R42 2.04347 -0.00600 0.01447 -0.01139 0.00308 2.04656 R43 2.61794 0.00222 -0.00601 0.00559 -0.00043 2.61751 R44 2.04592 -0.00456 0.01466 -0.00944 0.00522 2.05114 R45 2.62353 -0.00145 -0.00190 -0.00155 -0.00345 2.62008 R46 2.04541 -0.00461 0.01463 -0.00950 0.00514 2.05055 R47 2.60988 0.00140 -0.00151 0.00248 0.00096 2.61085 R48 2.04639 -0.00455 0.01471 -0.00943 0.00528 2.05167 R49 2.04616 -0.00463 0.01470 -0.00954 0.00515 2.05132 A1 1.85737 0.00869 0.00398 0.02428 0.02774 1.88511 A2 1.90522 -0.00468 -0.00401 -0.00814 -0.01215 1.89307 A3 2.12807 -0.02283 -0.01271 -0.07672 -0.08992 2.03815 A4 1.85260 0.00077 0.00044 0.00784 0.00831 1.86091 A5 1.93640 0.00245 0.00203 -0.00222 -0.00103 1.93537 A6 1.76636 0.01790 0.01173 0.06489 0.07659 1.84295 A7 2.07997 0.00496 -0.00175 0.01297 0.01121 2.09118 A8 2.04069 -0.00530 -0.00101 -0.01284 -0.01386 2.02682 A9 2.16251 0.00035 0.00275 -0.00017 0.00258 2.16508 A10 2.12582 -0.00106 0.00112 -0.00358 -0.00253 2.12329 A11 2.09757 0.00208 0.00211 0.00574 0.00778 2.10535 A12 2.05979 -0.00103 -0.00324 -0.00225 -0.00556 2.05423 A13 1.95816 -0.00341 0.00186 -0.00961 -0.00769 1.95047 A14 1.89237 0.00950 -0.00407 0.03813 0.03410 1.92647 A15 1.88376 -0.00031 0.00122 0.00384 0.00514 1.88891 A16 1.89288 -0.00378 0.00139 -0.01241 -0.01110 1.88178 A17 1.92216 0.00168 -0.00079 -0.00235 -0.00334 1.91882 A18 1.91411 -0.00359 0.00030 -0.01730 -0.01721 1.89690 A19 2.12474 0.00534 0.00311 0.01195 0.01498 2.13973 A20 2.01307 -0.00593 -0.00096 -0.01467 -0.01570 1.99737 A21 2.14412 0.00049 -0.00220 0.00179 -0.00047 2.14365 A22 1.90540 0.01441 -0.00432 0.04505 0.04022 1.94562 A23 1.89082 0.00251 -0.00002 0.02286 0.02210 1.91293 A24 1.93318 -0.00677 0.00348 -0.03131 -0.02743 1.90576 A25 1.92693 -0.00291 0.00203 0.00473 0.00544 1.93237 A26 1.91274 -0.00741 -0.00041 -0.03362 -0.03368 1.87906 A27 1.89475 0.00011 -0.00068 -0.00750 -0.00804 1.88672 A28 2.02347 0.02141 0.00038 0.05500 0.05537 2.07885 A29 2.13028 0.00166 0.00072 0.00429 0.00498 2.13526 A30 2.07526 -0.00042 -0.00003 -0.00079 -0.00086 2.07440 A31 2.07764 -0.00124 -0.00069 -0.00344 -0.00415 2.07349 A32 1.91436 0.00041 0.00039 0.00274 0.00294 1.91730 A33 1.91057 0.00077 0.00014 0.00385 0.00379 1.91436 A34 2.02819 -0.01343 -0.00920 -0.04581 -0.05529 1.97290 A35 1.86426 0.00288 0.00080 0.01568 0.01640 1.88065 A36 1.86962 0.00561 0.00445 0.01537 0.01956 1.88918 A37 1.86965 0.00510 0.00435 0.01322 0.01729 1.88694 A38 1.92755 0.01048 0.00466 0.03403 0.03871 1.96625 A39 1.95633 -0.01064 -0.00664 -0.02876 -0.03599 1.92034 A40 2.05846 -0.02219 -0.01138 -0.07797 -0.09015 1.96831 A41 1.81541 0.00521 0.00255 0.02767 0.03048 1.84589 A42 1.92140 0.00189 0.00135 -0.00323 -0.00209 1.91932 A43 1.76416 0.01844 0.01141 0.06098 0.07101 1.83517 A44 2.12612 0.00135 0.00255 0.00242 0.00495 2.13107 A45 2.00128 -0.00668 -0.00293 -0.01538 -0.01835 1.98294 A46 2.15555 0.00536 0.00038 0.01324 0.01359 2.16914 A47 2.22790 -0.01163 0.00668 -0.03276 -0.02609 2.20182 A48 1.98966 0.01472 -0.00735 0.04864 0.04127 2.03094 A49 2.06561 -0.00309 0.00067 -0.01594 -0.01528 2.05033 A50 2.04346 -0.00290 0.00267 -0.02015 -0.01708 2.02638 A51 2.03400 -0.01750 -0.00870 -0.05613 -0.06401 1.96998 A52 2.01296 -0.00597 -0.00079 -0.04779 -0.04703 1.96593 A53 1.85785 0.01635 0.00462 0.04782 0.05090 1.90875 A54 1.80565 -0.00083 -0.00357 0.01209 0.00419 1.80984 A55 1.65974 0.01640 0.00695 0.09275 0.09829 1.75803 A56 1.72783 -0.00133 0.00077 -0.02701 -0.02805 1.69977 A57 1.92768 -0.00142 -0.00702 -0.01890 -0.02928 1.89840 A58 1.97234 -0.00880 -0.00474 -0.02876 -0.03316 1.93918 A59 2.00689 -0.02393 -0.00596 -0.06641 -0.07362 1.93327 A60 1.86876 0.00790 -0.00264 0.03352 0.03097 1.89973 A61 1.95035 0.02352 0.01726 0.09108 0.10943 2.05978 A62 2.03175 -0.00323 -0.00494 -0.00417 -0.00914 2.02261 A63 1.82733 0.01374 0.00997 0.04823 0.05850 1.88583 A64 1.93571 -0.01304 -0.00595 -0.05132 -0.05683 1.87888 A65 1.94584 -0.00986 -0.00595 -0.03712 -0.04283 1.90302 A66 1.82607 0.01430 0.00817 0.05423 0.06246 1.88852 A67 1.89585 -0.00303 -0.00202 -0.01471 -0.01549 1.88036 A68 2.11410 0.00644 0.00052 0.01600 0.01649 2.13060 A69 2.10127 -0.00275 -0.00047 -0.00653 -0.00702 2.09425 A70 2.06781 -0.00369 -0.00005 -0.00945 -0.00950 2.05831 A71 2.10637 0.00135 -0.00052 0.00385 0.00334 2.10971 A72 2.09227 0.00057 0.00095 0.00215 0.00310 2.09537 A73 2.08454 -0.00191 -0.00044 -0.00600 -0.00644 2.07810 A74 2.11056 0.00254 0.00006 0.00665 0.00671 2.11727 A75 2.07663 -0.00042 0.00099 -0.00077 0.00022 2.07685 A76 2.09599 -0.00212 -0.00105 -0.00589 -0.00694 2.08905 A77 2.09835 0.00134 0.00052 0.00353 0.00406 2.10241 A78 2.09216 -0.00094 -0.00089 -0.00243 -0.00332 2.08884 A79 2.09267 -0.00041 0.00037 -0.00110 -0.00074 2.09193 A80 2.09443 0.00068 -0.00014 0.00166 0.00152 2.09595 A81 2.10206 -0.00166 -0.00098 -0.00503 -0.00601 2.09605 A82 2.08670 0.00099 0.00112 0.00336 0.00449 2.09119 A83 2.08884 -0.00222 0.00012 -0.00624 -0.00612 2.08272 A84 2.10053 0.00054 -0.00027 0.00120 0.00093 2.10146 A85 2.09381 0.00168 0.00015 0.00504 0.00519 2.09900 D1 0.94405 0.00374 0.00179 0.02317 0.02464 0.96869 D2 -2.20377 0.00298 0.00135 0.01555 0.01657 -2.18720 D3 -1.04845 0.00062 0.00111 0.00550 0.00664 -1.04181 D4 2.08692 -0.00014 0.00067 -0.00212 -0.00144 2.08548 D5 -3.09603 -0.00363 -0.00233 -0.02199 -0.02402 -3.12005 D6 0.03934 -0.00439 -0.00278 -0.02962 -0.03210 0.00725 D7 3.13442 -0.00004 -0.00054 0.00209 0.00159 3.13601 D8 -0.01179 -0.00225 -0.00083 -0.02037 -0.02126 -0.03306 D9 -0.01372 -0.00083 -0.00102 -0.00588 -0.00684 -0.02056 D10 3.12325 -0.00303 -0.00131 -0.02834 -0.02969 3.09356 D11 -0.90538 -0.00260 -0.00166 -0.02280 -0.02440 -0.92978 D12 -2.99545 -0.00207 -0.00187 -0.02661 -0.02835 -3.02380 D13 1.21546 -0.00286 -0.00067 -0.02920 -0.02995 1.18551 D14 2.24074 -0.00045 -0.00139 -0.00083 -0.00223 2.23852 D15 0.15067 0.00008 -0.00159 -0.00464 -0.00617 0.14449 D16 -1.92160 -0.00071 -0.00039 -0.00723 -0.00777 -1.92938 D17 -0.69515 -0.00511 0.00046 -0.03567 -0.03523 -0.73038 D18 2.49875 -0.00312 0.00172 -0.01632 -0.01453 2.48422 D19 1.39463 0.00210 -0.00253 -0.00237 -0.00495 1.38968 D20 -1.69465 0.00409 -0.00127 0.01698 0.01575 -1.67891 D21 -2.79384 -0.00361 -0.00178 -0.03255 -0.03440 -2.82824 D22 0.40006 -0.00163 -0.00052 -0.01320 -0.01370 0.38636 D23 -1.26118 -0.00406 0.00020 -0.02192 -0.02206 -1.28324 D24 0.83795 0.00237 0.00010 0.02385 0.02437 0.86232 D25 2.91430 0.00007 0.00128 0.01036 0.01171 2.92601 D26 2.89153 -0.00336 -0.00045 -0.02574 -0.02651 2.86502 D27 -1.29252 0.00306 -0.00056 0.02003 0.01992 -1.27260 D28 0.78383 0.00076 0.00062 0.00654 0.00727 0.79109 D29 0.79180 -0.00096 -0.00052 -0.00501 -0.00605 0.78575 D30 2.89093 0.00547 -0.00062 0.04076 0.04038 2.93131 D31 -1.31590 0.00316 0.00056 0.02726 0.02772 -1.28818 D32 3.13024 -0.00194 -0.00104 -0.01762 -0.01859 3.11165 D33 -0.00652 -0.00335 -0.00152 -0.03142 -0.03288 -0.03940 D34 0.04160 -0.00009 0.00008 0.00163 0.00165 0.04325 D35 -3.09516 -0.00150 -0.00041 -0.01216 -0.01264 -3.10780 D36 1.87685 0.01052 -0.00358 0.09702 0.09370 1.97055 D37 -0.19996 0.00030 -0.00213 0.03832 0.03610 -0.16386 D38 -2.28618 0.00662 -0.00229 0.06580 0.06334 -2.22284 D39 -3.03918 0.01158 0.00087 0.04024 0.04080 -2.99838 D40 -0.92684 -0.01706 -0.00863 -0.05772 -0.06540 -0.99224 D41 1.27242 0.00636 0.00520 0.02636 0.03092 1.30334 D42 -2.61163 -0.00284 -0.00089 -0.01900 -0.01982 -2.63145 D43 -0.57149 0.00133 0.00039 0.00377 0.00408 -0.56740 D44 1.54855 -0.00091 -0.00040 -0.00847 -0.00886 1.53969 D45 0.52512 -0.00142 -0.00040 -0.00518 -0.00552 0.51960 D46 2.56526 0.00275 0.00087 0.01758 0.01838 2.58364 D47 -1.59789 0.00051 0.00008 0.00535 0.00544 -1.59245 D48 -2.71845 0.00397 0.00194 0.02147 0.02325 -2.69520 D49 0.40053 0.00526 0.00191 0.03497 0.03669 0.43722 D50 1.54924 -0.00260 -0.00021 -0.01669 -0.01622 1.53302 D51 -1.61496 -0.00131 -0.00024 -0.00318 -0.00278 -1.61774 D52 -0.48832 -0.00284 -0.00170 -0.01932 -0.02148 -0.50980 D53 2.63066 -0.00155 -0.00174 -0.00581 -0.00804 2.62262 D54 3.12794 -0.00344 -0.00168 -0.02998 -0.03177 3.09617 D55 -0.00777 -0.00205 -0.00113 -0.02033 -0.02140 -0.02916 D56 -0.03670 -0.00218 -0.00168 -0.01639 -0.01813 -0.05483 D57 3.11078 -0.00080 -0.00113 -0.00673 -0.00775 3.10303 D58 -1.84557 0.00293 0.00052 0.00475 0.00576 -1.83981 D59 2.20972 -0.00092 -0.00033 0.01056 0.01007 2.21979 D60 0.28530 -0.00618 -0.00292 -0.03876 -0.04218 0.24311 D61 1.28991 0.00154 -0.00006 -0.00509 -0.00455 1.28536 D62 -0.93798 -0.00231 -0.00092 0.00072 -0.00024 -0.93823 D63 -2.86241 -0.00757 -0.00351 -0.04860 -0.05250 -2.91491 D64 -1.09271 -0.00147 -0.00069 -0.01822 -0.01755 -1.11026 D65 3.13715 0.01113 0.00989 0.04864 0.05760 -3.08843 D66 0.95898 -0.00904 -0.00650 -0.05008 -0.05620 0.90278 D67 1.21795 -0.01309 -0.00626 -0.06930 -0.07463 1.14332 D68 -0.83537 -0.00048 0.00431 -0.00244 0.00052 -0.83485 D69 -3.01355 -0.02066 -0.01207 -0.10116 -0.11328 -3.12683 D70 2.95538 0.00917 0.00144 0.04921 0.05163 3.00701 D71 0.90206 0.02178 0.01202 0.11608 0.12678 1.02884 D72 -1.27611 0.00160 -0.00437 0.01735 0.01298 -1.26314 D73 -1.06143 0.00437 0.00230 0.01961 0.02244 -1.03898 D74 1.09547 0.00015 -0.00073 0.00621 0.00611 1.10158 D75 3.13712 -0.00205 -0.00025 -0.00907 -0.00920 3.12791 D76 2.90589 0.00799 0.00155 0.05094 0.05412 2.96001 D77 -1.22040 0.00378 -0.00148 0.03755 0.03779 -1.18261 D78 0.82124 0.00157 -0.00099 0.02226 0.02248 0.84372 D79 1.06178 0.00057 0.00239 -0.00098 -0.00043 1.06135 D80 -3.06451 -0.00365 -0.00064 -0.01438 -0.01676 -3.08127 D81 -1.02287 -0.00586 -0.00015 -0.02966 -0.03207 -1.05494 D82 -0.69119 0.00467 0.00283 0.01267 0.01562 -0.67557 D83 2.44822 0.00573 0.00331 0.02326 0.02675 2.47497 D84 -2.78556 -0.00345 -0.00209 -0.01915 -0.02149 -2.80705 D85 0.35385 -0.00239 -0.00160 -0.00856 -0.01036 0.34349 D86 1.45171 -0.00323 -0.00161 -0.01461 -0.01617 1.43554 D87 -1.69206 -0.00217 -0.00112 -0.00402 -0.00504 -1.69710 D88 3.14088 0.00113 0.00058 0.01075 0.01138 -3.13093 D89 -0.00034 0.00143 0.00061 0.01372 0.01437 0.01403 D90 0.00143 0.00009 0.00011 0.00035 0.00047 0.00190 D91 -3.13979 0.00039 0.00014 0.00332 0.00346 -3.13633 D92 -3.14014 -0.00127 -0.00064 -0.01195 -0.01250 3.13055 D93 0.00336 -0.00105 -0.00050 -0.01000 -0.01040 -0.00704 D94 -0.00067 -0.00023 -0.00017 -0.00160 -0.00179 -0.00246 D95 -3.14035 0.00000 -0.00002 0.00035 0.00030 -3.14005 D96 -0.00183 0.00003 -0.00002 0.00052 0.00050 -0.00133 D97 3.14040 0.00020 0.00004 0.00206 0.00209 -3.14069 D98 3.13939 -0.00027 -0.00005 -0.00243 -0.00246 3.13693 D99 -0.00156 -0.00010 0.00001 -0.00089 -0.00087 -0.00243 D100 0.00032 0.00024 0.00015 0.00197 0.00214 0.00246 D101 3.14106 0.00009 0.00008 0.00070 0.00079 -3.14133 D102 3.13999 0.00002 0.00000 0.00000 0.00004 3.14002 D103 -0.00246 -0.00013 -0.00007 -0.00126 -0.00131 -0.00377 D104 0.00146 -0.00003 0.00000 -0.00019 -0.00020 0.00126 D105 -3.13976 0.00007 0.00003 0.00063 0.00066 -3.13910 D106 -3.14078 -0.00020 -0.00006 -0.00173 -0.00179 3.14061 D107 0.00119 -0.00010 -0.00003 -0.00091 -0.00093 0.00026 D108 -0.00070 -0.00010 -0.00006 -0.00105 -0.00110 -0.00181 D109 3.14051 -0.00021 -0.00009 -0.00186 -0.00196 3.13855 D110 -3.14145 0.00004 0.00001 0.00021 0.00025 -3.14120 D111 -0.00023 -0.00006 -0.00002 -0.00061 -0.00061 -0.00085 Item Value Threshold Converged? Maximum Force 0.023926 0.000450 NO RMS Force 0.007326 0.000300 NO Maximum Displacement 0.507839 0.001800 NO RMS Displacement 0.145938 0.001200 NO Predicted change in Energy=-3.340035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025859 -4.478346 -1.412675 2 6 0 0.184016 -3.903498 -0.720414 3 8 0 1.266531 -4.413973 -0.880721 4 7 0 -0.028592 -2.823405 0.034713 5 6 0 1.038816 -2.183289 0.752789 6 6 0 1.805549 -3.175253 1.633704 7 8 0 1.258296 -4.017705 2.281510 8 6 0 0.483635 -1.078349 1.662993 9 8 0 0.079449 0.051900 0.917172 10 1 0 -0.953926 -2.412476 0.100183 11 7 0 3.140267 -2.961594 1.686134 12 6 0 4.015217 -3.766760 2.487956 13 1 0 3.529857 -2.225490 1.143718 14 6 0 -0.067467 5.135519 0.671437 15 6 0 -1.122707 4.137356 0.269022 16 8 0 -2.284046 4.417593 0.240690 17 7 0 -0.620841 2.917323 -0.061127 18 6 0 -1.380013 1.765944 -0.429008 19 15 0 -1.509788 0.433658 0.849070 20 8 0 -2.265121 -0.742590 0.314670 21 8 0 -1.969759 1.036335 2.124777 22 6 0 -0.911096 1.132815 -1.800969 23 6 0 -0.990470 2.047248 -3.017255 24 6 0 -2.046303 2.939229 -3.205754 25 6 0 0.003736 2.000948 -3.987297 26 6 0 -2.099852 3.748140 -4.324141 27 6 0 -0.047787 2.810475 -5.110057 28 6 0 -1.100026 3.688964 -5.282884 29 1 0 0.372831 2.822746 -0.027945 30 1 0 -1.100490 -5.525845 -1.142572 31 1 0 1.712799 -1.732392 0.029192 32 1 0 -0.339800 -1.467155 2.244079 33 1 0 1.258335 -0.759475 2.348827 34 1 0 4.872341 -3.178300 2.803566 35 1 0 3.495500 -4.094774 3.376692 36 1 0 0.907093 4.910442 0.243755 37 1 0 0.122220 0.787522 -1.680120 38 1 0 -2.837132 3.007107 -2.468967 39 1 0 0.832603 1.312055 -3.858711 40 1 0 -2.929764 4.435643 -4.450790 41 1 0 0.739600 2.757914 -5.855709 42 1 0 -1.141797 4.326712 -6.160303 43 1 0 -1.528596 0.264958 -1.989779 44 1 0 -2.409611 2.002165 -0.657908 45 1 0 4.383047 -4.652986 1.962438 46 1 0 -0.853489 -4.444665 -2.505391 47 1 0 -1.977399 -3.964778 -1.249218 48 1 0 0.073117 5.115942 1.761801 49 1 0 -0.348124 6.164044 0.438529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507805 0.000000 3 O 2.354182 1.207527 0.000000 4 N 2.414189 1.334924 2.246168 0.000000 5 C 3.770863 2.420771 2.774196 1.436921 0.000000 6 C 4.358365 2.949844 2.854347 2.458585 1.532281 7 O 4.367672 3.190402 3.186974 2.851408 2.397966 8 C 4.826829 3.708350 4.267293 2.441083 1.535444 9 O 5.212775 4.282265 4.958387 3.009615 2.437924 10 H 2.561588 2.047300 3.146203 1.014589 2.109370 11 N 5.409230 3.926586 3.494143 3.576026 2.427548 12 C 6.413558 4.999043 4.395696 4.822936 3.791721 13 H 5.689030 4.181549 3.743054 3.774912 2.521883 14 C 9.883747 9.149007 9.766348 7.984447 7.402394 15 C 8.778828 8.206208 8.952966 7.050119 6.697519 16 O 9.135337 8.732446 9.584399 7.586932 7.407786 17 N 7.529053 6.899714 7.614578 5.771992 5.425233 18 C 6.331208 5.888436 6.737924 4.806610 4.779521 19 P 5.429315 4.913570 5.848046 3.669547 3.654184 20 O 4.298297 4.130497 5.232645 3.067608 3.630917 21 O 6.619382 6.093916 7.015158 4.799384 4.615176 22 C 5.625750 5.266053 6.029574 4.449743 4.617400 23 C 6.720067 6.485852 7.169812 5.827776 6.019026 24 C 7.699147 7.614076 8.393463 6.912288 7.171346 25 C 7.047695 6.750371 7.238555 6.281082 6.406844 26 C 8.792335 8.760734 9.476801 8.153215 8.414767 27 C 8.231293 8.024970 8.473923 7.629524 7.777619 28 C 9.038195 8.950440 9.520358 8.475598 8.688345 29 H 7.561730 6.764431 7.341392 5.660750 5.110134 30 H 1.084334 2.111915 2.628234 3.136583 4.397921 31 H 4.137571 2.759128 2.866701 2.054942 1.086809 32 H 4.786419 3.872773 4.585675 2.611046 2.153457 33 H 5.761636 4.523194 4.877028 3.357248 2.150063 34 H 7.365838 5.909715 5.301200 5.640181 4.460005 35 H 6.597565 5.271508 4.816198 5.020402 4.071111 36 H 9.727765 8.895954 9.398848 7.793047 7.113190 37 H 5.396201 4.788583 5.385540 4.000274 3.947773 38 H 7.773575 7.742173 8.627572 6.939105 7.234839 39 H 6.554824 6.121403 6.468702 5.744775 5.790154 40 H 9.608027 9.651560 10.424489 9.012786 9.307906 41 H 8.672995 8.429373 8.744376 8.150970 8.256952 42 H 10.004122 9.954222 10.491597 9.525840 9.742999 43 H 4.804656 4.681917 5.561936 3.985795 4.484104 44 H 6.669442 6.450400 7.398005 5.425412 5.603547 45 H 6.377943 5.038977 4.225323 5.150346 4.329728 46 H 1.106740 2.134344 2.671138 3.124271 4.394358 47 H 1.093572 2.226007 3.295550 2.597895 4.034760 48 H 10.165402 9.355425 9.961246 8.125663 7.431651 49 H 10.823435 10.147991 10.781557 9.002189 8.467604 6 7 8 9 10 6 C 0.000000 7 O 1.195350 0.000000 8 C 2.478976 3.102011 0.000000 9 O 3.729257 4.451155 1.413180 0.000000 10 H 3.247802 3.496980 2.507758 2.794367 0.000000 11 N 1.352728 2.238673 3.256508 4.363606 4.424838 12 C 2.441774 2.776006 4.514442 5.704366 5.676965 13 H 2.028639 3.109115 3.296218 4.140428 4.607412 14 C 8.573394 9.387838 6.316570 5.091675 7.621311 15 C 7.994454 8.730653 5.632679 4.307694 6.554182 16 O 8.735936 9.373760 6.315725 5.010290 6.959799 17 N 6.773426 7.557361 4.489750 3.107752 5.342633 18 C 6.230411 6.910729 3.992450 2.623009 4.233296 19 P 4.962998 5.434041 2.631039 1.635864 2.995045 20 O 4.922200 5.197047 3.079994 2.547790 2.133953 21 O 5.677287 5.999019 3.271739 2.574233 4.126160 22 C 6.143011 6.921036 4.339764 3.088341 4.023096 23 C 7.531511 8.361669 5.817823 4.539368 5.441405 24 C 8.697356 9.456710 6.800457 5.463882 6.384611 25 C 7.850812 8.780435 6.452763 5.278100 6.091217 26 C 9.933853 10.734063 8.112655 6.773692 7.670787 27 C 9.205548 10.147175 7.828127 6.629738 7.432827 28 C 10.168531 11.053257 8.572074 7.284236 8.137956 29 H 6.386686 7.273885 4.253245 2.942262 5.402245 30 H 4.655970 4.422974 5.491891 6.061852 3.355441 31 H 2.159840 3.240704 2.146607 2.576828 2.752995 32 H 2.809392 3.010086 1.080220 2.060092 2.422204 33 H 2.578145 3.258925 1.082687 2.024287 3.561308 34 H 3.282347 3.746794 4.997144 6.079843 6.468397 35 H 2.596048 2.492077 4.594227 5.908769 5.776074 36 H 8.253342 9.164474 6.169212 4.974325 7.557059 37 H 5.433104 6.330513 3.845582 2.699796 3.816748 38 H 8.752598 9.417406 6.692648 5.357764 6.286404 39 H 7.158853 8.141859 6.027025 4.996428 5.721596 40 H 10.833743 11.589771 8.912561 7.555633 8.456478 41 H 9.614053 10.601527 8.444720 7.323266 8.066822 42 H 11.212176 12.110076 9.646796 8.357997 9.200307 43 H 6.006763 6.659720 4.381356 3.328899 3.444828 44 H 7.058662 7.637575 4.821516 3.532681 4.709859 45 H 2.989191 3.204600 5.298407 6.461385 6.080392 46 H 5.080748 5.249415 5.522265 5.727427 3.305888 47 H 4.821336 4.789422 4.782168 5.005754 2.297394 48 H 8.471225 9.224871 6.208666 5.134000 7.777716 49 H 9.658635 10.471159 7.392117 6.145748 8.604544 11 12 13 14 15 11 N 0.000000 12 C 1.434137 0.000000 13 H 0.993904 2.101919 0.000000 14 C 8.768262 9.960855 8.206598 0.000000 15 C 8.400968 9.684884 7.930779 1.507249 0.000000 16 O 9.271725 10.569510 8.873977 2.369427 1.195007 17 N 7.194479 8.524542 6.717773 2.400681 1.359908 18 C 6.874328 8.260024 6.520110 3.779919 2.485366 19 P 5.818198 7.131279 5.705778 4.921315 3.768775 20 O 6.001926 7.301467 6.038881 6.285629 5.012092 21 O 6.502939 7.682549 6.468985 4.747023 3.711827 22 C 6.733321 8.165125 6.298528 4.779765 3.654711 23 C 8.017067 9.442825 7.483538 4.898552 3.896878 24 C 9.254771 10.683194 8.757042 4.875663 3.789803 25 C 8.164097 9.554441 7.524867 5.615550 4.893809 26 C 10.421266 11.843667 9.862827 5.568771 4.712053 27 C 9.469355 10.839642 8.790346 6.231524 5.643630 28 C 10.525076 11.922227 9.885231 6.213907 5.570029 29 H 6.637422 7.938408 6.068303 2.455996 2.013212 30 H 5.706223 6.515027 6.128588 10.863814 9.765785 31 H 2.508797 3.935137 2.187924 7.123906 6.523156 32 H 3.828253 4.930906 4.093912 6.792840 5.993692 33 H 2.971559 4.082097 2.959950 6.270753 5.828714 34 H 2.072606 1.086534 2.337778 9.902892 9.792004 35 H 2.065980 1.080533 2.912315 10.257264 9.937476 36 H 8.308819 9.486343 7.655740 1.087814 2.172185 37 H 5.873342 7.298614 5.353905 4.946805 4.070674 38 H 9.413796 10.835638 8.998339 4.697161 3.422470 39 H 7.371207 8.729466 6.694304 5.995936 5.370638 40 H 11.367772 12.792903 10.834940 5.909297 5.062713 41 H 9.765007 11.086829 9.033926 6.993425 6.548540 42 H 11.533519 12.918648 10.867586 6.962832 6.432141 43 H 6.761749 8.187717 6.450510 5.739280 4.501377 44 H 7.806061 9.189960 7.509741 4.131672 2.659768 45 H 2.116992 1.094014 2.700181 10.829987 10.509573 46 H 5.976493 7.006952 6.120005 10.123735 9.023356 47 H 5.984411 7.065206 6.251491 9.494849 8.287347 48 H 8.640586 9.745247 8.138040 1.099564 2.148491 49 H 9.848993 11.039011 9.269321 1.091273 2.176275 16 17 18 19 20 16 O 0.000000 17 N 2.260123 0.000000 18 C 2.880453 1.427358 0.000000 19 P 4.103820 2.790569 1.850760 0.000000 20 O 5.160748 4.029869 2.762104 1.496553 0.000000 21 O 3.883486 3.183689 2.720652 1.483988 2.555054 22 C 4.104039 2.509137 1.582092 2.805345 3.134718 23 C 4.231558 3.103602 2.632470 4.221591 4.528758 24 C 3.757666 3.452694 3.087209 4.796596 5.098731 25 C 5.380519 4.079785 3.825103 5.304488 5.584051 26 C 4.617334 4.588138 4.429371 6.172202 6.458524 27 C 6.017822 5.082470 4.977760 6.580115 6.853358 28 C 5.695847 5.300169 5.228433 6.954551 7.233860 29 H 3.110417 0.998713 2.085699 3.165620 4.448348 30 H 10.108718 8.525648 7.331951 6.296812 5.134145 31 H 7.337698 5.203257 4.691886 3.968506 4.109143 32 H 6.513364 4.961512 4.322079 2.632111 2.820367 33 H 6.617759 4.781007 4.588572 3.366800 4.068516 34 H 10.746153 8.691268 8.601571 7.589326 7.941703 35 H 10.756303 8.827931 8.520681 7.207529 7.334703 36 H 3.228974 2.529834 3.946052 5.123408 6.482649 37 H 4.759941 2.776568 2.186161 3.030755 3.466963 38 H 3.104451 3.273789 2.797340 4.403845 4.704897 39 H 6.013565 4.371616 4.106648 5.331190 5.588790 40 H 4.735744 5.187057 5.069887 6.791225 7.068625 41 H 7.004502 5.954274 5.909809 7.444190 7.704248 42 H 6.502746 6.281538 6.281881 8.026369 8.299696 43 H 4.773895 3.402757 2.170494 2.843919 2.620707 44 H 2.580221 2.096035 1.080864 2.353907 2.915556 45 H 11.388150 9.297489 8.951790 7.863781 7.886981 46 H 9.387602 7.760633 6.569648 5.956608 4.863210 47 H 8.519272 7.114430 5.819862 4.895683 3.593191 48 H 2.890966 2.939144 4.258369 5.026176 6.471780 49 H 2.614770 3.296245 4.600075 5.861342 7.168808 21 22 23 24 25 21 O 0.000000 22 C 4.067132 0.000000 23 C 5.331176 1.523758 0.000000 24 C 5.660514 2.554457 1.394971 0.000000 25 C 6.494814 2.524005 1.389810 2.386177 0.000000 26 C 6.997096 3.823540 2.414894 1.381301 2.755218 27 C 7.693138 3.809188 2.418882 2.763515 1.385128 28 C 7.916205 4.323578 2.800055 2.402501 2.397130 29 H 3.648727 2.765493 3.375790 3.995528 4.060548 30 H 7.381965 6.693811 7.802453 8.764061 8.121847 31 H 5.061479 4.294616 5.556454 6.813205 5.743771 32 H 2.989726 4.842379 6.360506 7.213117 7.139734 33 H 3.700774 5.050545 6.459850 7.446772 7.024274 34 H 8.064629 8.557780 9.775524 11.018336 9.830755 35 H 7.600305 8.576360 9.936344 11.113837 10.177357 36 H 5.179114 4.664459 4.736329 4.950489 5.213733 37 H 4.349199 1.096163 2.147770 3.414658 2.609503 38 H 5.073338 2.769261 2.152233 1.082992 3.374642 39 H 6.612971 2.703131 2.138260 3.370779 1.085417 40 H 7.464247 4.690975 3.394159 2.137726 3.840311 41 H 8.601896 4.669760 3.399266 3.849206 2.146032 42 H 8.952913 5.409066 3.885564 3.387123 3.382807 43 H 4.209420 1.081726 2.126463 2.983009 3.058068 44 H 2.978193 2.075550 2.753636 2.738905 4.112064 45 H 8.529530 8.698660 9.927999 11.211088 9.942463 46 H 7.261259 5.622082 6.513502 7.512337 6.669094 47 H 6.032829 5.237068 6.343850 7.176217 6.856520 48 H 4.576930 5.433904 5.778190 5.822939 6.539122 49 H 5.636181 5.535843 5.413230 5.154031 6.086304 26 27 28 29 30 26 C 0.000000 27 C 2.389111 0.000000 28 C 1.386485 1.381601 0.000000 29 H 5.042599 5.099503 5.525760 0.000000 30 H 9.855349 9.292113 10.102222 8.550558 0.000000 31 H 7.970197 7.081609 8.094519 4.748480 4.865996 32 H 8.569632 8.512738 9.155254 4.906444 5.340508 33 H 8.724936 8.371706 9.142948 4.389245 6.361778 34 H 12.140480 11.076936 12.174529 8.017207 7.533770 35 H 12.333779 11.500534 12.517736 8.318336 6.602640 36 H 5.590916 5.829662 6.005354 2.172034 10.717667 37 H 4.549033 3.985688 4.784575 2.633368 6.453107 38 H 2.129409 3.846358 3.376476 4.036884 8.808321 39 H 3.840629 2.141545 3.378316 4.143471 7.607308 40 H 1.085106 3.373662 2.144259 5.750663 10.654660 41 H 3.374720 1.085696 2.139908 5.839653 9.706712 42 H 2.150374 2.144493 1.085510 6.493214 11.056773 43 H 4.231801 4.290524 4.769909 3.742525 5.868086 44 H 4.072547 5.104235 5.094183 2.968533 7.656346 45 H 12.334017 11.196238 12.334785 8.713785 6.361773 46 H 8.484299 7.750517 8.598324 7.775402 1.757053 47 H 8.304170 8.033277 8.695977 7.285985 1.793676 48 H 6.605404 7.249291 7.282864 2.924340 11.093258 49 H 5.620335 6.490257 6.279008 3.449876 11.820298 31 32 33 34 35 31 H 0.000000 32 H 3.031376 0.000000 33 H 2.556133 1.750948 0.000000 34 H 4.446404 5.514296 4.372476 0.000000 35 H 4.468180 4.785052 4.145556 1.750454 0.000000 36 H 6.694956 6.799248 6.058271 9.365018 9.879730 37 H 3.435354 4.549327 4.462777 7.641651 7.796614 38 H 7.028906 6.961931 7.360104 11.202448 11.167393 39 H 5.015894 6.807539 6.557898 8.992703 9.416788 40 H 8.925709 9.293665 9.527026 13.094680 13.240903 41 H 7.466058 9.199069 8.941785 11.282784 11.823348 42 H 9.119831 10.239421 10.199766 13.147091 13.541796 43 H 4.309558 4.726415 5.257371 8.706559 8.546801 44 H 5.604756 4.974116 5.488255 9.583624 9.397926 45 H 4.404264 5.703870 5.007251 1.766806 1.760527 46 H 4.512912 5.629113 6.450106 7.910363 7.323595 47 H 4.498382 4.595974 5.804298 7.997659 7.167188 48 H 7.251908 6.613641 6.022446 9.639101 9.957804 49 H 8.171209 7.841893 7.359692 10.960203 11.342381 36 37 38 39 40 36 H 0.000000 37 H 4.616902 0.000000 38 H 5.000076 3.782407 0.000000 39 H 5.457488 2.350752 4.274523 0.000000 40 H 6.081584 5.504544 2.444774 4.925725 0.000000 41 H 6.470308 4.658233 4.932051 2.467216 4.272330 42 H 6.749122 5.847704 4.271004 4.275949 2.476111 43 H 5.701033 1.759021 3.075918 3.188194 5.041276 44 H 4.502399 2.988385 2.114856 4.607965 4.536334 45 H 10.319656 7.811659 11.421268 9.059423 13.312021 46 H 9.908354 5.385988 7.711360 6.149326 9.324986 47 H 9.450862 5.213294 7.129804 6.523077 9.040140 48 H 1.744193 5.530321 5.551227 6.829095 6.933714 49 H 1.784664 5.798007 4.961344 6.588034 5.792899 41 42 43 44 45 41 H 0.000000 42 H 2.468514 0.000000 43 H 5.128836 5.834444 0.000000 44 H 6.124199 6.106326 2.359651 0.000000 45 H 11.371876 13.309313 8.646023 9.863948 0.000000 46 H 8.101834 9.506765 4.785622 6.884499 6.886669 47 H 8.590485 9.672941 4.317467 6.011726 7.158467 48 H 8.001934 8.053485 6.338129 4.659886 10.679313 49 H 7.238942 6.895671 6.487635 4.772121 11.904387 46 47 48 49 46 H 0.000000 47 H 1.752552 0.000000 48 H 10.510601 9.784187 0.000000 49 H 11.021197 10.396925 1.739831 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.193130 2.915276 -2.030277 2 6 0 3.405447 2.068755 -0.800725 3 8 0 4.129584 2.462613 0.081670 4 7 0 2.743273 0.910251 -0.763071 5 6 0 2.863893 0.008506 0.349156 6 6 0 4.327982 -0.327146 0.651915 7 8 0 5.128562 -0.549914 -0.207335 8 6 0 2.131811 -1.308038 0.051910 9 8 0 0.729412 -1.146159 0.116317 10 1 0 2.115479 0.649003 -1.516074 11 7 0 4.616105 -0.437447 1.968992 12 6 0 5.925556 -0.781933 2.441661 13 1 0 3.896961 -0.266042 2.633294 14 6 0 -3.706846 -3.169153 1.583379 15 6 0 -3.388391 -2.392619 0.331428 16 8 0 -4.024547 -2.517566 -0.672432 17 7 0 -2.332153 -1.547121 0.468704 18 6 0 -1.771082 -0.727209 -0.556135 19 15 0 -0.152067 -1.290058 -1.254207 20 8 0 0.360909 -0.309667 -2.261858 21 8 0 -0.274760 -2.711070 -1.663955 22 6 0 -1.660395 0.793806 -0.135093 23 6 0 -2.971123 1.480491 0.228634 24 6 0 -4.155120 1.232149 -0.465933 25 6 0 -3.009605 2.394403 1.274987 26 6 0 -5.326957 1.878078 -0.123053 27 6 0 -4.183132 3.044032 1.620526 28 6 0 -5.347940 2.787655 0.923164 29 1 0 -1.906408 -1.512219 1.371451 30 1 0 4.164880 3.132747 -2.459450 31 1 0 2.403567 0.474761 1.216256 32 1 0 2.429688 -1.677227 -0.918577 33 1 0 2.411676 -2.046071 0.792987 34 1 0 5.849444 -1.304619 3.391167 35 1 0 6.403641 -1.446957 1.736871 36 1 0 -3.372183 -2.663619 2.486581 37 1 0 -0.973127 0.861434 0.716178 38 1 0 -4.165378 0.522754 -1.284179 39 1 0 -2.097874 2.601764 1.826237 40 1 0 -6.237047 1.669569 -0.675966 41 1 0 -4.190672 3.754553 2.441403 42 1 0 -6.269846 3.293041 1.193362 43 1 0 -1.215241 1.331369 -0.961528 44 1 0 -2.410843 -0.649724 -1.423873 45 1 0 6.573227 0.088689 2.580960 46 1 0 2.760824 3.885005 -1.717850 47 1 0 2.511482 2.520260 -2.788708 48 1 0 -3.182841 -4.135741 1.570495 49 1 0 -4.765620 -3.419865 1.667160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700178 0.0987075 0.0861354 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2613.2372942169 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.71284461 A.U. after 13 cycles Convg = 0.7252D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009301528 -0.000023432 -0.023286380 2 6 -0.004733102 0.000129296 -0.004417420 3 8 0.004781547 0.002552034 0.001509002 4 7 -0.012171449 0.004231356 0.005976563 5 6 -0.000861580 0.003093599 -0.001760262 6 6 0.000492146 0.002812682 -0.005348691 7 8 -0.002894441 -0.004532607 0.004115494 8 6 -0.003613897 0.008641496 -0.004901749 9 8 0.012989137 -0.012599190 0.002059903 10 1 0.008805963 -0.000468084 -0.001007634 11 7 -0.000493729 0.005810128 -0.000219795 12 6 0.007350547 -0.005890317 0.005209511 13 1 -0.000342394 -0.003545295 -0.001897649 14 6 0.013421651 0.011497342 0.017866498 15 6 0.005064000 -0.014326297 -0.006722302 16 8 -0.009598437 0.003955422 -0.000586633 17 7 0.006411463 0.017953095 0.001549713 18 6 -0.012499452 -0.038389654 -0.036764248 19 15 -0.029569017 0.009119997 0.020208628 20 8 0.015163914 0.003501189 -0.006813693 21 8 0.012374902 -0.003318284 -0.008040897 22 6 0.011310579 0.011206163 0.011800104 23 6 0.001462797 0.002620584 0.006860882 24 6 -0.004789366 -0.002541214 0.004883775 25 6 0.004782345 -0.004819805 0.001765586 26 6 -0.004938609 0.005262728 -0.003304305 27 6 0.005460491 -0.000384837 -0.006127675 28 6 -0.001247159 0.005269745 -0.006364772 29 1 -0.005968653 -0.005073310 0.002081263 30 1 -0.002414366 0.001298555 0.001090817 31 1 0.002709727 0.000792522 0.003437356 32 1 0.000695885 -0.002006204 0.001542411 33 1 0.000727679 0.000352333 0.000261982 34 1 -0.000871576 0.000067350 -0.001984965 35 1 -0.001134542 -0.000424365 -0.001108317 36 1 -0.002800293 0.002404351 -0.002252384 37 1 -0.007198074 -0.000255851 -0.003781267 38 1 0.005611688 0.000611280 -0.004431648 39 1 -0.004435692 0.004490699 -0.001057956 40 1 0.004919639 -0.004110521 0.001127935 41 1 -0.004376156 -0.000212848 0.004878570 42 1 0.000082553 -0.003772034 0.005493181 43 1 0.000463730 -0.002133004 0.004175569 44 1 0.000567702 0.013394729 0.015137478 45 1 -0.003242578 0.004900550 0.000799476 46 1 0.001582561 -0.001369864 0.014010312 47 1 0.008525968 -0.002759016 0.006681226 48 1 -0.004177025 -0.003935321 -0.007656718 49 1 -0.002085501 -0.009077876 -0.004685874 ------------------------------------------------------------------- Cartesian Forces: Max 0.038389654 RMS 0.008287028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016191326 RMS 0.004320691 Search for a local minimum. Step number 5 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.45D-01 RLast= 4.59D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00287 0.00319 0.00353 0.00458 Eigenvalues --- 0.00467 0.00744 0.01063 0.01121 0.01215 Eigenvalues --- 0.01277 0.01322 0.01392 0.01430 0.01515 Eigenvalues --- 0.01668 0.01912 0.01961 0.01977 0.01998 Eigenvalues --- 0.02018 0.02051 0.02145 0.02156 0.02446 Eigenvalues --- 0.02570 0.02588 0.03611 0.03712 0.04527 Eigenvalues --- 0.04630 0.04739 0.04855 0.05283 0.05343 Eigenvalues --- 0.05811 0.05978 0.06042 0.06155 0.06333 Eigenvalues --- 0.06519 0.07137 0.07221 0.07351 0.07489 Eigenvalues --- 0.07640 0.08563 0.09733 0.10806 0.11502 Eigenvalues --- 0.12977 0.13946 0.14573 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16174 0.16312 Eigenvalues --- 0.17106 0.17367 0.19040 0.19801 0.20276 Eigenvalues --- 0.21949 0.22000 0.22000 0.22002 0.22006 Eigenvalues --- 0.22154 0.23329 0.23471 0.24558 0.24943 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25119 0.25939 0.27076 0.28224 0.29124 Eigenvalues --- 0.29393 0.30046 0.30109 0.32662 0.32687 Eigenvalues --- 0.33562 0.33688 0.34831 0.34839 0.34868 Eigenvalues --- 0.34891 0.35053 0.35225 0.35886 0.38619 Eigenvalues --- 0.39275 0.41885 0.42819 0.44060 0.44755 Eigenvalues --- 0.46385 0.46873 0.47344 0.50042 0.50047 Eigenvalues --- 0.50052 0.50053 0.50056 0.50059 0.50064 Eigenvalues --- 0.50071 0.50108 0.50567 0.51860 0.53160 Eigenvalues --- 0.54268 0.56447 0.56929 0.58264 0.58915 Eigenvalues --- 0.59045 0.75069 0.87505 0.88812 0.91020 Eigenvalues --- 1.014371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67608053D-02. Quartic linear search produced a step of 0.55138. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.32580832 RMS(Int)= 0.01292808 Iteration 2 RMS(Cart)= 0.03484042 RMS(Int)= 0.00158691 Iteration 3 RMS(Cart)= 0.00036658 RMS(Int)= 0.00158114 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00158114 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84934 0.00307 0.00190 0.01366 0.01556 2.86489 R2 2.04909 -0.00082 -0.00186 -0.00293 -0.00479 2.04430 R3 2.09144 -0.01363 0.00568 -0.03524 -0.02956 2.06187 R4 2.06655 -0.00772 0.00265 -0.02317 -0.02052 2.04603 R5 2.28189 0.00301 0.00484 0.00604 0.01088 2.29278 R6 2.52264 0.00239 0.00176 0.00538 0.00714 2.52978 R7 2.71539 0.00178 -0.00484 0.00695 0.00211 2.71749 R8 1.91730 -0.00829 0.00151 -0.02170 -0.02019 1.89710 R9 2.89559 -0.00030 0.00284 -0.00132 0.00152 2.89711 R10 2.90157 -0.00739 0.01319 -0.03108 -0.01789 2.88368 R11 2.05377 -0.00028 0.00046 -0.00098 -0.00052 2.05325 R12 2.25888 0.00675 0.00611 0.01288 0.01899 2.27787 R13 2.55629 0.00142 0.00851 0.00327 0.01179 2.56807 R14 2.67052 -0.01344 0.00204 -0.04118 -0.03914 2.63138 R15 2.04132 0.00102 0.00020 0.00395 0.00415 2.04547 R16 2.04598 0.00079 -0.00006 0.00304 0.00297 2.04895 R17 3.09133 0.00618 0.01463 0.01443 0.02906 3.12039 R18 2.71013 0.00367 0.00087 0.01252 0.01339 2.72351 R19 1.87821 -0.00172 -0.00067 -0.00492 -0.00559 1.87262 R20 2.05325 -0.00123 -0.00503 -0.00441 -0.00944 2.04381 R21 2.04191 -0.00024 -0.00480 -0.00045 -0.00525 2.03666 R22 2.06739 -0.00544 0.00524 -0.01709 -0.01185 2.05554 R23 2.84829 0.00451 0.00452 0.01973 0.02425 2.87254 R24 2.05567 -0.00212 -0.00320 -0.00780 -0.01100 2.04467 R25 2.07787 -0.00806 0.00436 -0.02409 -0.01974 2.05814 R26 2.06221 -0.00702 0.00264 -0.02129 -0.01865 2.04355 R27 2.25824 0.01027 0.00769 0.01826 0.02595 2.28419 R28 2.56985 -0.00942 -0.00386 -0.02266 -0.02652 2.54333 R29 2.69732 0.00278 0.02806 -0.01059 0.01747 2.71479 R30 1.88729 -0.00539 -0.00691 -0.01486 -0.02178 1.86552 R31 3.49743 -0.00356 -0.00495 -0.01756 -0.02252 3.47491 R32 2.98972 -0.01619 -0.01958 -0.07439 -0.09397 2.89575 R33 2.04254 -0.00082 -0.00690 -0.00292 -0.00982 2.03272 R34 2.82808 -0.00797 -0.01795 -0.01699 -0.03494 2.79313 R35 2.80433 -0.01210 -0.00978 -0.02150 -0.03129 2.77304 R36 2.87949 -0.00166 -0.00021 -0.00685 -0.00706 2.87242 R37 2.07145 -0.00712 0.00427 -0.02158 -0.01731 2.05413 R38 2.04417 0.00072 -0.00239 0.00300 0.00061 2.04477 R39 2.63611 -0.00031 -0.00031 -0.00069 -0.00099 2.63512 R40 2.62636 0.00112 0.00107 0.00302 0.00410 2.63046 R41 2.61028 0.00302 0.00270 0.01007 0.01278 2.62306 R42 2.04656 -0.00707 0.00170 -0.02126 -0.01956 2.02700 R43 2.61751 0.00166 -0.00024 0.00627 0.00603 2.62354 R44 2.05114 -0.00636 0.00288 -0.01939 -0.01651 2.03463 R45 2.62008 0.00003 -0.00190 0.00048 -0.00143 2.61865 R46 2.05055 -0.00650 0.00283 -0.01974 -0.01690 2.03365 R47 2.61085 0.00139 0.00053 0.00424 0.00476 2.61561 R48 2.05167 -0.00651 0.00291 -0.01979 -0.01688 2.03479 R49 2.05132 -0.00666 0.00284 -0.02017 -0.01732 2.03399 A1 1.88511 0.00301 0.01529 0.01480 0.02879 1.91390 A2 1.89307 -0.00164 -0.00670 -0.00251 -0.00932 1.88375 A3 2.03815 -0.00882 -0.04958 -0.06413 -0.11489 1.92326 A4 1.86091 0.00104 0.00458 0.01480 0.01915 1.88006 A5 1.93537 -0.00004 -0.00057 -0.01441 -0.01728 1.91809 A6 1.84295 0.00719 0.04223 0.05875 0.10097 1.94392 A7 2.09118 0.00548 0.00618 0.02681 0.03297 2.12415 A8 2.02682 -0.00039 -0.00764 -0.00183 -0.00950 2.01732 A9 2.16508 -0.00510 0.00142 -0.02504 -0.02364 2.14145 A10 2.12329 0.00261 -0.00139 0.01386 0.01191 2.13520 A11 2.10535 0.00076 0.00429 0.00711 0.01081 2.11616 A12 2.05423 -0.00341 -0.00306 -0.02208 -0.02566 2.02857 A13 1.95047 0.00464 -0.00424 0.03115 0.02677 1.97723 A14 1.92647 -0.00998 0.01880 -0.07283 -0.05396 1.87250 A15 1.88891 0.00267 0.00284 0.02107 0.02320 1.91211 A16 1.88178 0.00359 -0.00612 0.01684 0.01106 1.89284 A17 1.91882 -0.00224 -0.00184 0.00234 -0.00004 1.91878 A18 1.89690 0.00117 -0.00949 0.00035 -0.00916 1.88775 A19 2.13973 0.00047 0.00826 0.00184 0.00996 2.14969 A20 1.99737 -0.00062 -0.00865 -0.00319 -0.01198 1.98540 A21 2.14365 0.00011 -0.00026 0.00051 0.00013 2.14379 A22 1.94562 -0.01445 0.02218 -0.08206 -0.06072 1.88490 A23 1.91293 -0.00104 0.01219 -0.03619 -0.02543 1.88750 A24 1.90576 0.00676 -0.01512 0.06018 0.04601 1.95176 A25 1.93237 0.00477 0.00300 0.00030 0.00033 1.93271 A26 1.87906 0.00593 -0.01857 0.05734 0.03969 1.91875 A27 1.88672 -0.00140 -0.00443 0.00590 0.00169 1.88840 A28 2.07885 -0.01614 0.03053 -0.07802 -0.04749 2.03136 A29 2.13526 0.00024 0.00275 0.00119 0.00369 2.13895 A30 2.07440 -0.00027 -0.00047 -0.00175 -0.00246 2.07194 A31 2.07349 0.00001 -0.00229 0.00030 -0.00224 2.07125 A32 1.91730 -0.00085 0.00162 -0.00472 -0.00346 1.91384 A33 1.91436 -0.00044 0.00209 -0.00207 -0.00032 1.91404 A34 1.97290 -0.00333 -0.03049 -0.02521 -0.05628 1.91661 A35 1.88065 0.00207 0.00904 0.01984 0.02877 1.90942 A36 1.88918 0.00160 0.01079 0.00868 0.01887 1.90805 A37 1.88694 0.00126 0.00953 0.00588 0.01485 1.90178 A38 1.96625 0.00232 0.02134 0.01387 0.03467 2.00092 A39 1.92034 -0.00468 -0.01984 -0.02489 -0.04604 1.87430 A40 1.96831 -0.00903 -0.04971 -0.06842 -0.12031 1.84800 A41 1.84589 0.00390 0.01681 0.03904 0.05600 1.90190 A42 1.91932 0.00117 -0.00115 -0.00426 -0.00670 1.91261 A43 1.83517 0.00742 0.03916 0.05405 0.08988 1.92505 A44 2.13107 -0.00284 0.00273 -0.01403 -0.01141 2.11965 A45 1.98294 0.00252 -0.01012 0.01254 0.00231 1.98525 A46 2.16914 0.00033 0.00750 0.00164 0.00902 2.17816 A47 2.20182 -0.00534 -0.01438 -0.02924 -0.04376 2.15805 A48 2.03094 0.00719 0.02276 0.04585 0.06844 2.09937 A49 2.05033 -0.00187 -0.00842 -0.01693 -0.02547 2.02485 A50 2.02638 -0.00387 -0.00942 -0.04225 -0.05105 1.97532 A51 1.96998 -0.00426 -0.03530 -0.03264 -0.06432 1.90566 A52 1.96593 -0.00484 -0.02593 -0.07613 -0.09869 1.86725 A53 1.90875 0.00583 0.02807 0.03874 0.06022 1.96897 A54 1.80984 0.00103 0.00231 0.02777 0.01542 1.82526 A55 1.75803 0.00820 0.05420 0.10958 0.15871 1.91674 A56 1.69977 0.00477 -0.01547 -0.00066 -0.01878 1.68100 A57 1.89840 -0.00817 -0.01615 -0.07930 -0.10197 1.79643 A58 1.93918 -0.00443 -0.01828 -0.02721 -0.04490 1.89428 A59 1.93327 -0.00848 -0.04059 -0.04382 -0.08859 1.84468 A60 1.89973 0.00450 0.01708 0.04553 0.06184 1.96156 A61 2.05978 0.01046 0.06034 0.08737 0.14770 2.20748 A62 2.02261 -0.00140 -0.00504 -0.00366 -0.00872 2.01389 A63 1.88583 0.00385 0.03226 0.02711 0.05977 1.94560 A64 1.87888 -0.00335 -0.03134 -0.02663 -0.05729 1.82158 A65 1.90302 -0.00234 -0.02361 -0.01923 -0.04248 1.86053 A66 1.88852 0.00469 0.03444 0.03986 0.07451 1.96304 A67 1.88036 -0.00156 -0.00854 -0.01929 -0.02586 1.85450 A68 2.13060 0.00301 0.00909 0.01483 0.02383 2.15443 A69 2.09425 -0.00162 -0.00387 -0.00765 -0.01159 2.08265 A70 2.05831 -0.00139 -0.00524 -0.00729 -0.01255 2.04576 A71 2.10971 0.00066 0.00184 0.00328 0.00514 2.11485 A72 2.09537 0.00001 0.00171 0.00065 0.00233 2.09770 A73 2.07810 -0.00067 -0.00355 -0.00397 -0.00755 2.07055 A74 2.11727 0.00115 0.00370 0.00595 0.00967 2.12694 A75 2.07685 0.00001 0.00012 0.00111 0.00122 2.07807 A76 2.08905 -0.00116 -0.00383 -0.00707 -0.01090 2.07815 A77 2.10241 0.00054 0.00224 0.00293 0.00518 2.10759 A78 2.08884 -0.00062 -0.00183 -0.00390 -0.00573 2.08311 A79 2.09193 0.00007 -0.00041 0.00096 0.00054 2.09247 A80 2.09595 0.00004 0.00084 0.00030 0.00112 2.09707 A81 2.09605 -0.00079 -0.00331 -0.00551 -0.00882 2.08724 A82 2.09119 0.00075 0.00247 0.00521 0.00769 2.09887 A83 2.08272 -0.00100 -0.00338 -0.00518 -0.00858 2.07414 A84 2.10146 0.00025 0.00051 0.00089 0.00140 2.10287 A85 2.09900 0.00075 0.00286 0.00430 0.00716 2.10617 D1 0.96869 0.00215 0.01359 0.02844 0.04127 1.00996 D2 -2.18720 0.00188 0.00913 0.02322 0.03145 -2.15575 D3 -1.04181 0.00021 0.00366 0.00464 0.00828 -1.03353 D4 2.08548 -0.00006 -0.00079 -0.00058 -0.00154 2.08394 D5 -3.12005 -0.00206 -0.01324 -0.02741 -0.03965 3.12349 D6 0.00725 -0.00233 -0.01770 -0.03262 -0.04947 -0.04222 D7 3.13601 0.00031 0.00088 0.01106 0.01219 -3.13498 D8 -0.03306 -0.00172 -0.01172 -0.03800 -0.05020 -0.08325 D9 -0.02056 0.00013 -0.00377 0.00608 0.00279 -0.01777 D10 3.09356 -0.00191 -0.01637 -0.04298 -0.05961 3.03395 D11 -0.92978 -0.00222 -0.01346 -0.06406 -0.07762 -1.00740 D12 -3.02380 -0.00308 -0.01563 -0.05669 -0.07202 -3.09582 D13 1.18551 -0.00033 -0.01651 -0.02760 -0.04350 1.14201 D14 2.23852 -0.00030 -0.00123 -0.01681 -0.01868 2.21983 D15 0.14449 -0.00116 -0.00340 -0.00944 -0.01308 0.13141 D16 -1.92938 0.00159 -0.00429 0.01965 0.01543 -1.91394 D17 -0.73038 0.00295 -0.01942 0.00797 -0.01153 -0.74191 D18 2.48422 0.00355 -0.00801 0.02066 0.01268 2.49689 D19 1.38968 -0.00418 -0.00273 -0.05203 -0.05484 1.33484 D20 -1.67891 -0.00359 0.00868 -0.03934 -0.03063 -1.70954 D21 -2.82824 -0.00193 -0.01897 -0.04043 -0.05940 -2.88764 D22 0.38636 -0.00133 -0.00756 -0.02774 -0.03519 0.35117 D23 -1.28324 0.00535 -0.01216 0.10926 0.09597 -1.18728 D24 0.86232 0.00086 0.01344 0.02860 0.04275 0.90507 D25 2.92601 0.00255 0.00646 0.05012 0.05655 2.98256 D26 2.86502 0.00346 -0.01462 0.10489 0.08927 2.95430 D27 -1.27260 -0.00102 0.01099 0.02423 0.03606 -1.23654 D28 0.79109 0.00066 0.00401 0.04575 0.04985 0.84095 D29 0.78575 0.00345 -0.00334 0.09237 0.08821 0.87396 D30 2.93131 -0.00104 0.02226 0.01171 0.03500 2.96631 D31 -1.28818 0.00065 0.01528 0.03323 0.04880 -1.23939 D32 3.11165 -0.00102 -0.01025 -0.01903 -0.02920 3.08245 D33 -0.03940 -0.00237 -0.01813 -0.05160 -0.06965 -0.10905 D34 0.04325 -0.00044 0.00091 -0.00637 -0.00555 0.03770 D35 -3.10780 -0.00179 -0.00697 -0.03894 -0.04600 3.12939 D36 1.97055 -0.00865 0.05166 -0.20729 -0.15506 1.81549 D37 -0.16386 -0.00062 0.01991 -0.10405 -0.08428 -0.24814 D38 -2.22284 -0.00514 0.03492 -0.14559 -0.11109 -2.33393 D39 -2.99838 0.00569 0.02250 0.04653 0.06697 -2.93141 D40 -0.99224 -0.00401 -0.03606 -0.02576 -0.05886 -1.05110 D41 1.30334 -0.00023 0.01705 0.00447 0.02062 1.32395 D42 -2.63145 -0.00160 -0.01093 -0.02777 -0.03850 -2.66994 D43 -0.56740 0.00016 0.00225 -0.00763 -0.00556 -0.57296 D44 1.53969 -0.00078 -0.00488 -0.01845 -0.02334 1.51635 D45 0.51960 -0.00024 -0.00304 0.00480 0.00194 0.52154 D46 2.58364 0.00151 0.01013 0.02494 0.03488 2.61852 D47 -1.59245 0.00057 0.00300 0.01411 0.01710 -1.57535 D48 -2.69520 0.00207 0.01282 0.02364 0.03596 -2.65924 D49 0.43722 0.00282 0.02023 0.04157 0.06115 0.49837 D50 1.53302 -0.00119 -0.00895 -0.01757 -0.02493 1.50809 D51 -1.61774 -0.00043 -0.00153 0.00037 0.00026 -1.61749 D52 -0.50980 -0.00176 -0.01184 -0.02616 -0.03885 -0.54865 D53 2.62262 -0.00101 -0.00443 -0.00822 -0.01366 2.60896 D54 3.09617 -0.00271 -0.01752 -0.05442 -0.07256 3.02361 D55 -0.02916 -0.00116 -0.01180 -0.02974 -0.04115 -0.07031 D56 -0.05483 -0.00196 -0.01000 -0.03612 -0.04651 -0.10134 D57 3.10303 -0.00041 -0.00428 -0.01145 -0.01510 3.08793 D58 -1.83981 0.00095 0.00318 0.00005 0.00327 -1.83654 D59 2.21979 0.00009 0.00555 0.01338 0.01809 2.23788 D60 0.24311 -0.00443 -0.02326 -0.05509 -0.07861 0.16450 D61 1.28536 -0.00054 -0.00251 -0.02435 -0.02612 1.25924 D62 -0.93823 -0.00140 -0.00013 -0.01102 -0.01129 -0.94952 D63 -2.91491 -0.00592 -0.02895 -0.07950 -0.10799 -3.02290 D64 -1.11026 -0.00398 -0.00967 -0.04752 -0.05436 -1.16462 D65 -3.08843 0.00544 0.03176 0.05434 0.08492 -3.00351 D66 0.90278 -0.00539 -0.03099 -0.06385 -0.09438 0.80840 D67 1.14332 -0.00790 -0.04115 -0.09373 -0.13316 1.01016 D68 -0.83485 0.00153 0.00029 0.00813 0.00613 -0.82873 D69 -3.12683 -0.00931 -0.06246 -0.11005 -0.17318 2.98318 D70 3.00701 0.00384 0.02847 0.05516 0.08548 3.09249 D71 1.02884 0.01327 0.06990 0.15702 0.22476 1.25360 D72 -1.26314 0.00243 0.00716 0.03884 0.04546 -1.21768 D73 -1.03898 0.00144 0.01237 0.02539 0.03887 -1.00011 D74 1.10158 0.00042 0.00337 0.01888 0.02362 1.12520 D75 3.12791 -0.00117 -0.00507 -0.00358 -0.00805 3.11987 D76 2.96001 0.00523 0.02984 0.07682 0.11068 3.07069 D77 -1.18261 0.00422 0.02084 0.07031 0.09543 -1.08718 D78 0.84372 0.00263 0.01239 0.04784 0.06376 0.90748 D79 1.06135 -0.00134 -0.00024 -0.01405 -0.01918 1.04217 D80 -3.08127 -0.00236 -0.00924 -0.02056 -0.03443 -3.11570 D81 -1.05494 -0.00395 -0.01768 -0.04303 -0.06610 -1.12104 D82 -0.67557 0.00101 0.00861 0.00140 0.01007 -0.66550 D83 2.47497 0.00160 0.01475 0.01516 0.03011 2.50508 D84 -2.80705 -0.00123 -0.01185 -0.01660 -0.02888 -2.83593 D85 0.34349 -0.00064 -0.00571 -0.00284 -0.00883 0.33466 D86 1.43554 -0.00070 -0.00891 -0.00527 -0.01404 1.42151 D87 -1.69710 -0.00011 -0.00278 0.00849 0.00601 -1.69109 D88 -3.13093 0.00063 0.00628 0.01405 0.02049 -3.11043 D89 0.01403 0.00104 0.00792 0.02377 0.03185 0.04588 D90 0.00190 0.00005 0.00026 0.00056 0.00084 0.00274 D91 -3.13633 0.00046 0.00191 0.01028 0.01219 -3.12414 D92 3.13055 -0.00070 -0.00689 -0.01597 -0.02256 3.10798 D93 -0.00704 -0.00061 -0.00574 -0.01404 -0.01949 -0.02654 D94 -0.00246 -0.00016 -0.00099 -0.00289 -0.00394 -0.00641 D95 -3.14005 -0.00007 0.00017 -0.00096 -0.00087 -3.14092 D96 -0.00133 0.00007 0.00028 0.00182 0.00210 0.00077 D97 -3.14069 0.00019 0.00115 0.00450 0.00563 -3.13507 D98 3.13693 -0.00034 -0.00136 -0.00780 -0.00906 3.12787 D99 -0.00243 -0.00021 -0.00048 -0.00512 -0.00553 -0.00796 D100 0.00246 0.00015 0.00118 0.00285 0.00410 0.00657 D101 -3.14133 0.00006 0.00044 0.00111 0.00158 -3.13975 D102 3.14002 0.00005 0.00002 0.00092 0.00106 3.14109 D103 -0.00377 -0.00003 -0.00072 -0.00082 -0.00146 -0.00524 D104 0.00126 -0.00009 -0.00011 -0.00191 -0.00203 -0.00078 D105 -3.13910 0.00003 0.00036 0.00055 0.00091 -3.13819 D106 3.14061 -0.00021 -0.00099 -0.00460 -0.00558 3.13503 D107 0.00026 -0.00009 -0.00051 -0.00215 -0.00264 -0.00238 D108 -0.00181 -0.00002 -0.00061 -0.00039 -0.00099 -0.00280 D109 3.13855 -0.00013 -0.00108 -0.00284 -0.00395 3.13460 D110 -3.14120 0.00007 0.00014 0.00136 0.00157 -3.13963 D111 -0.00085 -0.00005 -0.00034 -0.00109 -0.00139 -0.00223 Item Value Threshold Converged? Maximum Force 0.016191 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 1.303239 0.001800 NO RMS Displacement 0.339557 0.001200 NO Predicted change in Energy=-2.492249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453858 -3.967145 -1.261590 2 6 0 -0.097326 -3.587287 -0.701326 3 8 0 0.915431 -4.165535 -1.036011 4 7 0 -0.093511 -2.560390 0.157507 5 6 0 1.113447 -2.073926 0.769513 6 6 0 1.865026 -3.147634 1.564889 7 8 0 1.314109 -3.939306 2.287891 8 6 0 0.716880 -0.953191 1.726226 9 8 0 0.258640 0.119557 0.965835 10 1 0 -0.929655 -2.039063 0.349606 11 7 0 3.217428 -3.049778 1.474214 12 6 0 4.108300 -3.917226 2.202911 13 1 0 3.605888 -2.383783 0.851701 14 6 0 -0.564823 5.083976 0.640267 15 6 0 -1.435700 3.942475 0.141065 16 8 0 -2.630203 4.071845 0.008854 17 7 0 -0.753641 2.809230 -0.107788 18 6 0 -1.379529 1.562717 -0.451734 19 15 0 -1.376479 0.346516 0.927467 20 8 0 -1.872380 -0.918624 0.345944 21 8 0 -1.794428 0.944328 2.200768 22 6 0 -0.737971 1.012927 -1.730123 23 6 0 -0.795456 1.935394 -2.936860 24 6 0 -1.894297 2.739424 -3.237806 25 6 0 0.280226 1.971085 -3.819606 26 6 0 -1.911023 3.537632 -4.373281 27 6 0 0.267317 2.764224 -4.958988 28 6 0 -0.831873 3.556219 -5.242383 29 1 0 0.229492 2.790497 -0.020380 30 1 0 -1.655866 -5.008834 -1.050972 31 1 0 1.764067 -1.654112 0.007276 32 1 0 -0.065657 -1.324993 2.375091 33 1 0 1.549299 -0.638464 2.345616 34 1 0 5.048432 -3.411160 2.375460 35 1 0 3.664597 -4.180699 3.149095 36 1 0 0.460335 5.053412 0.295562 37 1 0 0.309827 0.768107 -1.576003 38 1 0 -2.742684 2.760969 -2.581803 39 1 0 1.144094 1.361447 -3.616355 40 1 0 -2.771918 4.151374 -4.574037 41 1 0 1.119061 2.762440 -5.617737 42 1 0 -0.848193 4.179189 -6.119968 43 1 0 -1.246251 0.073473 -1.903054 44 1 0 -2.420205 1.771322 -0.626503 45 1 0 4.287888 -4.825284 1.631627 46 1 0 -1.414649 -3.849050 -2.345568 47 1 0 -2.225865 -3.346393 -0.824617 48 1 0 -0.573574 5.048087 1.728759 49 1 0 -1.037769 5.991610 0.291048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516036 0.000000 3 O 2.388258 1.213285 0.000000 4 N 2.417300 1.338704 2.240299 0.000000 5 C 3.781628 2.433023 2.770191 1.438035 0.000000 6 C 4.435715 3.029827 2.950005 2.482226 1.533083 7 O 4.501247 3.324377 3.355360 2.901953 2.413582 8 C 4.766872 3.673474 4.241289 2.387614 1.525979 9 O 4.959355 4.080054 4.775016 2.821263 2.362330 10 H 2.566756 2.047982 3.137859 1.003903 2.086098 11 N 5.490637 4.001185 3.584038 3.596600 2.423969 12 C 6.553080 5.121596 4.554853 4.866199 3.797569 13 H 5.707369 4.192149 3.738536 3.768109 2.512972 14 C 9.291406 8.786879 9.516014 7.674081 7.353153 15 C 8.033047 7.694035 8.523681 6.639954 6.564310 16 O 8.223331 8.098279 9.028715 7.102355 7.236298 17 N 6.909473 6.457435 7.231511 5.416546 5.301027 18 C 5.589344 5.313087 6.198476 4.361770 4.575101 19 P 4.837936 4.445674 5.428325 3.269396 3.476093 20 O 3.471715 3.371848 4.497124 2.428020 3.229442 21 O 6.018843 5.642504 6.628030 4.398987 4.428779 22 C 5.053032 4.757186 5.480146 4.092319 4.382304 23 C 6.170899 5.998751 6.615263 5.502719 5.784095 24 C 7.005532 7.049121 7.773090 6.546679 6.947911 25 C 6.694256 6.384490 6.768308 6.040809 6.173847 26 C 8.137155 8.218103 8.858047 7.811355 8.190564 27 C 7.870484 7.655217 7.989453 7.393256 7.545817 28 C 8.534318 8.496495 8.965050 8.192491 8.463197 29 H 7.073895 6.422354 7.063172 5.363578 5.006787 30 H 1.081797 2.138246 2.706095 3.145831 4.426844 31 H 4.161151 2.775620 2.848838 2.072318 1.086533 32 H 4.704626 3.818811 4.546078 2.538633 2.128160 33 H 5.754216 4.548714 4.927212 3.343718 2.175918 34 H 7.471079 5.998038 5.411922 5.664159 4.455487 35 H 6.760053 5.415712 5.007319 5.069356 4.075447 36 H 9.351967 8.715874 9.325727 7.635168 7.172874 37 H 5.062811 4.460975 4.999917 3.774471 3.771525 38 H 6.976499 7.129829 7.984218 6.545135 7.034008 39 H 6.378728 5.876095 6.103933 5.581623 5.571227 40 H 8.866788 9.057494 9.761411 8.637659 9.077662 41 H 8.419219 8.122176 8.308461 7.947094 8.011706 42 H 9.504389 9.499665 9.929321 9.241113 9.508650 43 H 4.096482 4.020615 4.836716 3.537225 4.161984 44 H 5.853816 5.840896 6.822055 4.979147 5.405690 45 H 6.486506 5.119122 4.350290 5.147760 4.288390 46 H 1.091097 2.123061 2.691538 3.109893 4.387034 47 H 1.082715 2.145672 3.253217 2.475743 3.912982 48 H 9.538945 8.983419 9.734059 7.783843 7.381684 49 H 10.087647 9.675976 10.428024 8.605008 8.361192 6 7 8 9 10 6 C 0.000000 7 O 1.205398 0.000000 8 C 2.481905 3.096616 0.000000 9 O 3.689700 4.397296 1.392468 0.000000 10 H 3.242852 3.521697 2.405261 2.539966 0.000000 11 N 1.358965 2.252987 3.272908 4.365496 4.414135 12 C 2.455936 2.795570 4.529290 5.713656 5.687111 13 H 2.030445 3.120023 3.340322 4.181364 4.576252 14 C 8.632410 9.362941 6.266534 5.042771 7.138296 15 C 7.949322 8.619325 5.577981 4.262127 6.006526 16 O 8.645763 9.215755 6.277206 4.988166 6.352257 17 N 6.718594 7.453697 4.436423 3.067852 4.873000 18 C 6.064761 6.710700 3.932968 2.603039 3.717170 19 P 4.808613 5.240066 2.590253 1.651242 2.494908 20 O 4.519129 4.800978 2.934390 2.450170 1.464284 21 O 5.526310 5.789687 3.183149 2.533851 3.615973 22 C 5.911258 6.699259 4.234213 3.009906 3.698196 23 C 7.292536 8.140048 5.689943 4.431637 5.158989 24 C 8.476782 9.242976 6.715300 5.400873 6.052602 25 C 7.596425 8.561726 6.284768 5.131186 5.909943 26 C 9.706348 10.520327 8.017315 6.700510 7.373484 27 C 8.947833 9.927252 7.662465 6.488287 7.258476 28 C 9.927430 10.839426 8.443632 7.179264 7.911199 29 H 6.359988 7.196856 4.159732 2.847347 4.980477 30 H 4.764817 4.594850 5.458113 5.833802 3.362817 31 H 2.160315 3.259720 2.131356 2.516157 2.742538 32 H 2.775966 2.957362 1.082418 2.043991 2.314947 33 H 2.646726 3.309714 1.084259 2.035729 3.477204 34 H 3.295533 3.772502 5.022495 6.115154 6.459432 35 H 2.610629 2.514903 4.596781 5.904182 5.790587 36 H 8.416740 9.250258 6.179959 4.983259 7.227599 37 H 5.255176 6.172357 3.746101 2.623771 3.622774 38 H 8.563739 9.223077 6.657527 5.345160 5.909359 39 H 6.906291 7.936435 5.838085 4.829367 5.620743 40 H 10.604866 11.368410 8.827321 7.491996 8.121434 41 H 9.331429 10.365828 8.240234 7.146228 7.928484 42 H 10.959057 11.886025 9.505447 8.241012 8.973777 43 H 5.664116 6.342070 4.252011 3.239961 3.104435 44 H 6.881972 7.419572 4.774893 3.527049 4.206371 45 H 2.947749 3.171593 5.268221 6.413234 6.052220 46 H 5.151692 5.378030 5.432212 5.432783 3.282565 47 H 4.741796 4.750859 4.570992 4.625072 2.183591 48 H 8.552395 9.200500 6.138453 5.056188 7.228869 49 H 9.673401 10.399125 7.305394 6.051200 8.031614 11 12 13 14 15 11 N 0.000000 12 C 1.441221 0.000000 13 H 0.990946 2.104670 0.000000 14 C 9.008820 10.261656 8.556106 0.000000 15 C 8.504145 9.836770 8.120600 1.520084 0.000000 16 O 9.330572 10.679259 9.015229 2.385139 1.208741 17 N 7.252592 8.615278 6.847882 2.402021 1.345873 18 C 6.790906 8.197146 6.490623 3.775642 2.453123 19 P 5.739140 7.063219 5.681924 4.815059 3.681420 20 O 5.632136 6.943233 5.693321 6.150409 4.884971 21 O 6.449765 7.647020 6.485347 4.591707 3.655126 22 C 6.512951 7.953711 6.088724 4.714040 3.545479 23 C 7.772564 9.204197 7.237424 4.771016 3.729866 24 C 9.046973 10.485398 8.557064 4.722698 3.615855 25 C 7.865161 9.251869 7.200417 5.504059 4.745281 26 C 10.192555 11.621251 9.633270 5.416558 4.557318 27 C 9.159250 10.520823 8.450570 6.117628 5.504460 28 C 10.254205 11.648609 9.597667 6.083661 5.430959 29 H 6.728326 8.061124 6.239691 2.515440 2.031252 30 H 5.827818 6.708575 6.180382 10.291525 9.033014 31 H 2.492398 3.929113 2.153550 7.157250 6.448115 32 H 3.816426 4.916425 4.113635 6.658353 5.883376 33 H 3.058829 4.161627 3.083420 6.334354 5.895359 34 H 2.072538 1.081538 2.336296 10.328933 10.055467 35 H 2.069823 1.077754 2.917254 10.488871 10.052225 36 H 8.640166 9.870055 8.094174 1.081991 2.202952 37 H 5.686318 7.117650 5.166447 4.929867 4.008964 38 H 9.259534 10.697091 8.863508 4.530030 3.243173 39 H 7.047803 8.397308 6.328563 5.907322 5.237866 40 H 11.149448 12.584384 10.621832 5.738465 4.905232 41 H 9.406424 10.710557 8.632587 6.883866 6.409609 42 H 11.245392 12.624939 10.560095 6.826398 6.292990 43 H 6.409763 7.839378 6.096723 5.660209 4.379896 44 H 7.709664 9.109695 7.467515 4.002602 2.504458 45 H 2.079203 1.087743 2.652232 11.078133 10.576144 46 H 6.056873 7.155157 6.129872 9.457080 8.178731 47 H 5.916252 7.043679 6.143777 8.716425 7.394896 48 H 8.944937 10.125295 8.571453 1.089118 2.118115 49 H 10.062469 11.327943 9.592971 1.081402 2.092798 16 17 18 19 20 16 O 0.000000 17 N 2.264793 0.000000 18 C 2.841135 1.436604 0.000000 19 P 4.036551 2.743107 1.838845 0.000000 20 O 5.058923 3.918462 2.652592 1.478062 0.000000 21 O 3.909523 3.144921 2.755053 1.467432 2.630027 22 C 3.995192 2.420521 1.532366 2.813287 3.054149 23 C 4.075285 2.961247 2.579899 4.218429 4.481292 24 C 3.585764 3.332114 3.067868 4.831525 5.121040 25 C 5.247942 3.943218 3.776786 5.283806 5.507807 26 C 4.472774 4.479345 4.422816 6.210224 6.490823 27 C 5.897877 4.957674 4.946823 6.572498 6.803232 28 C 5.574527 5.189237 5.217690 6.976090 7.234381 29 H 3.133778 0.987189 2.069410 3.074182 4.278976 30 H 9.194090 7.926269 6.604600 5.715948 4.327594 31 H 7.217769 5.125770 4.521159 3.835661 3.725505 32 H 6.426650 4.871325 4.249244 2.570567 2.747148 33 H 6.716822 4.817605 4.609599 3.397280 3.973043 34 H 10.979873 8.861366 8.605299 7.582631 7.630813 35 H 10.843897 8.887475 8.449616 7.130481 7.011199 36 H 3.255318 2.583172 4.016030 5.091960 6.411654 37 H 4.697896 2.729982 2.179291 3.047742 3.361691 38 H 2.905606 3.174802 2.798426 4.473373 4.782105 39 H 5.893531 4.243527 4.052655 5.294308 5.477011 40 H 4.585771 5.081552 5.062930 6.833062 7.121815 41 H 6.886948 5.819686 5.862583 7.409731 7.620003 42 H 6.383536 6.167012 6.265549 8.039577 8.297268 43 H 4.643027 3.309081 2.083733 2.846641 2.536589 44 H 2.395868 2.030702 1.075670 2.352500 2.912314 45 H 11.386495 9.312808 8.790141 7.702494 7.407016 46 H 8.352332 7.055302 5.733678 5.321371 4.005140 47 H 7.475856 6.369693 4.995467 4.174786 2.718313 48 H 2.853217 2.901346 4.189501 4.836475 6.261047 49 H 2.510175 3.219836 4.503734 5.690944 6.960670 21 22 23 24 25 21 O 0.000000 22 C 4.070960 0.000000 23 C 5.326855 1.520021 0.000000 24 C 5.728039 2.567292 1.394447 0.000000 25 C 6.450065 2.514107 1.391980 2.378527 0.000000 26 C 7.068023 3.838811 2.423832 1.388063 2.749945 27 C 7.669741 3.808308 2.430113 2.763270 1.388318 28 C 7.946634 4.337409 2.818481 2.411271 2.402854 29 H 3.526768 2.649333 3.207425 3.855505 3.886918 30 H 6.784774 6.129061 7.247012 8.054476 7.754551 31 H 4.922010 4.048685 5.301287 6.573990 5.476209 32 H 2.858121 4.771861 6.275313 7.167148 7.025528 33 H 3.702259 4.956849 6.326703 7.378555 6.813975 34 H 8.113293 8.361269 9.537159 10.841582 9.491216 35 H 7.547595 8.376343 9.712750 10.935351 9.892482 36 H 5.059480 4.675987 4.663431 4.835650 5.144685 37 H 4.327002 1.087001 2.106215 3.392026 2.545936 38 H 5.203110 2.792826 2.144606 1.072643 3.360663 39 H 6.530531 2.687286 2.133772 3.357669 1.076678 40 H 7.559009 4.698365 3.390769 2.132917 3.826017 41 H 8.539496 4.650044 3.396540 3.839913 2.136156 42 H 8.977435 5.413695 3.894814 3.387346 3.382413 43 H 4.230869 1.082048 2.176861 3.051036 3.099070 44 H 3.011474 2.150128 2.829218 2.834202 4.186662 45 H 8.402792 8.405078 9.613440 10.915841 9.589991 46 H 6.617392 4.947270 5.847463 6.665893 6.238538 47 H 5.267768 4.694405 5.865571 6.555195 6.597426 48 H 4.307449 5.317274 5.613028 5.633915 6.401661 49 H 5.449277 5.381663 5.189508 4.874748 5.899086 26 27 28 29 30 26 C 0.000000 27 C 2.384613 0.000000 28 C 1.385731 1.384120 0.000000 29 H 4.907929 4.938823 5.383507 0.000000 30 H 9.173054 8.910200 9.571156 8.089886 0.000000 31 H 7.723326 6.813643 7.838710 4.702151 4.906118 32 H 8.520036 8.403647 9.079605 4.771022 5.276112 33 H 8.634650 8.159596 8.991278 4.370080 6.396095 34 H 11.927499 10.713942 11.880820 8.211137 7.696792 35 H 12.134509 11.203324 12.267642 8.393038 6.828887 36 H 5.451515 5.734800 5.880495 2.296496 10.370162 37 H 4.519647 3.928216 4.745460 2.552739 6.124758 38 H 2.122324 3.835509 3.370802 3.923721 7.993400 39 H 3.826546 2.130536 3.371266 3.976144 7.416297 40 H 1.076161 3.362934 2.136509 5.621054 9.877599 41 H 3.366156 1.076764 2.139421 5.667674 9.431240 42 H 2.142923 2.143447 1.076342 6.347822 10.524582 43 H 4.306314 4.343934 4.842762 3.620014 5.169494 44 H 4.173423 5.194137 5.197596 2.902929 6.836293 45 H 12.017645 10.825979 11.988059 8.786343 6.523668 46 H 7.676006 7.307145 7.973027 7.224491 1.754783 47 H 7.751254 7.787722 8.312997 6.658603 1.771961 48 H 6.426907 7.116817 7.133667 2.966667 10.489991 49 H 5.342335 6.299377 6.049164 3.456887 11.099227 31 32 33 34 35 31 H 0.000000 32 H 3.010441 0.000000 33 H 2.558418 1.755071 0.000000 34 H 4.413906 5.523223 4.464601 0.000000 35 H 4.457205 4.761190 4.203272 1.762300 0.000000 36 H 6.839130 6.729425 6.147033 9.850157 10.182277 37 H 3.238631 4.487003 4.346703 7.452161 7.620480 38 H 6.819609 6.959335 7.365916 11.107254 11.049126 39 H 4.754858 6.676667 6.301503 8.597877 9.101628 40 H 8.675670 9.252287 9.460288 12.909116 13.057523 41 H 7.180720 9.055163 8.669847 10.837181 11.469275 42 H 8.854062 10.152557 10.031144 12.827933 13.272849 43 H 3.961808 4.653175 5.135480 8.370865 8.230347 44 H 5.444575 4.913311 5.513395 9.573423 9.311633 45 H 4.366294 5.635435 5.053624 1.769593 1.762580 46 H 4.523037 5.520440 6.410933 8.015688 7.489996 47 H 4.413096 4.357830 5.624511 7.947331 7.154298 48 H 7.303939 6.425875 6.101144 10.177623 10.254264 49 H 8.147876 7.669480 7.407567 11.392923 11.565317 36 37 38 39 40 36 H 0.000000 37 H 4.678594 0.000000 38 H 4.877894 3.781660 0.000000 39 H 5.422289 2.282782 4.258638 0.000000 40 H 5.913892 5.471001 2.429625 4.902651 0.000000 41 H 6.375702 4.579066 4.912227 2.443141 4.261240 42 H 6.605719 5.798630 4.256648 4.263443 2.468075 43 H 5.704922 1.735183 3.150023 3.210611 5.107943 44 H 4.463163 3.059586 2.215082 4.670272 4.622918 45 H 10.678196 7.576271 11.168400 8.700598 12.997365 46 H 9.473381 4.988405 6.746245 5.942335 8.415167 47 H 8.889724 4.891158 6.376102 6.427611 8.400764 48 H 1.767215 5.479057 5.340120 6.716542 6.735135 49 H 1.767640 5.708492 4.647263 6.439467 5.482955 41 42 43 44 45 41 H 0.000000 42 H 2.475783 0.000000 43 H 5.159856 5.898959 0.000000 44 H 6.198479 6.200581 2.427024 0.000000 45 H 10.962131 12.943998 8.192587 9.675375 0.000000 46 H 7.799909 8.889296 3.950995 5.962794 7.020687 47 H 8.454607 9.304467 3.717278 5.125234 7.116827 48 H 7.877829 7.901450 6.195914 4.437847 11.005757 49 H 7.070587 6.664978 6.315212 4.534739 12.131157 46 47 48 49 46 H 0.000000 47 H 1.795558 0.000000 48 H 9.821740 8.928442 0.000000 49 H 10.194723 9.479166 1.781215 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591903 2.284730 -2.623389 2 6 0 2.985840 1.813544 -1.237329 3 8 0 3.667570 2.496189 -0.501597 4 7 0 2.508535 0.616014 -0.876455 5 6 0 2.785165 0.033133 0.408719 6 6 0 4.283250 -0.131347 0.689840 7 8 0 5.068722 -0.530241 -0.132901 8 6 0 2.135364 -1.347419 0.429828 9 8 0 0.753913 -1.172891 0.419941 10 1 0 1.872362 0.109920 -1.465501 11 7 0 4.625802 0.099094 1.984577 12 6 0 5.970971 -0.071463 2.472994 13 1 0 3.933071 0.437000 2.607407 14 6 0 -3.798924 -3.054533 1.497271 15 6 0 -3.366345 -2.254306 0.279418 16 8 0 -3.941138 -2.356470 -0.778991 17 7 0 -2.298933 -1.464987 0.500738 18 6 0 -1.627206 -0.726466 -0.532315 19 15 0 -0.012049 -1.461644 -1.014117 20 8 0 0.615897 -0.483581 -1.927214 21 8 0 -0.095969 -2.912952 -1.214160 22 6 0 -1.508797 0.740833 -0.106689 23 6 0 -2.822978 1.435146 0.211618 24 6 0 -3.999755 1.218282 -0.504377 25 6 0 -2.869735 2.364735 1.246647 26 6 0 -5.165492 1.905772 -0.195939 27 6 0 -4.031655 3.058376 1.556859 28 6 0 -5.190874 2.830674 0.835644 29 1 0 -1.908173 -1.398044 1.404822 30 1 0 3.480953 2.499096 -3.201248 31 1 0 2.325949 0.635500 1.187712 32 1 0 2.459892 -1.886252 -0.451063 33 1 0 2.429656 -1.918194 1.303457 34 1 0 5.947788 -0.304754 3.528816 35 1 0 6.451490 -0.875061 1.939246 36 1 0 -3.572766 -2.588289 2.447100 37 1 0 -0.878709 0.850624 0.772234 38 1 0 -4.021778 0.500665 -1.301313 39 1 0 -1.977846 2.555888 1.818687 40 1 0 -6.058685 1.711091 -0.763765 41 1 0 -4.026115 3.770735 2.364284 42 1 0 -6.098043 3.359035 1.073114 43 1 0 -0.977362 1.214725 -0.921448 44 1 0 -2.233761 -0.801675 -1.417470 45 1 0 6.537983 0.843946 2.319015 46 1 0 2.033411 3.215832 -2.515552 47 1 0 2.002051 1.526225 -3.122405 48 1 0 -3.296381 -4.019519 1.447980 49 1 0 -4.868419 -3.183263 1.402189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2815530 0.1044286 0.0917885 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2665.4302553988 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.70777481 A.U. after 15 cycles Convg = 0.4635D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003151080 0.005526367 0.000607308 2 6 0.010545958 0.005116042 0.004246227 3 8 -0.000103096 -0.002928286 -0.002470067 4 7 0.025517416 -0.032223003 -0.001918468 5 6 -0.000516126 -0.009107582 -0.001591344 6 6 -0.001965357 -0.003235991 0.001217240 7 8 0.006359617 0.006401296 -0.006015356 8 6 -0.002424222 -0.004129371 -0.001497374 9 8 0.004456681 0.010931522 0.005037673 10 1 -0.003803893 -0.002152719 -0.003897629 11 7 -0.005378521 0.003126493 0.007464654 12 6 -0.003147470 -0.003521918 -0.007686128 13 1 -0.000186073 -0.001248294 -0.003129023 14 6 -0.011460699 0.001206417 -0.000176472 15 6 0.006887688 -0.002385185 0.001074715 16 8 0.009804116 -0.000811383 0.000627838 17 7 -0.013170785 0.007709728 0.001982838 18 6 0.001949446 -0.000840140 -0.002738107 19 15 0.026464749 0.023096811 -0.005484435 20 8 -0.048841166 0.008597126 0.006487897 21 8 -0.009034524 -0.005042074 -0.001380680 22 6 -0.003820196 -0.003919418 -0.000663215 23 6 -0.003363545 -0.000555071 -0.004112069 24 6 -0.000085957 0.000173371 -0.002116639 25 6 0.000608847 0.000212354 -0.001238327 26 6 0.000061750 -0.001082369 0.002095289 27 6 0.000197635 -0.000699372 0.001470583 28 6 0.000268776 -0.000985301 0.001115255 29 1 0.006075306 0.002594078 0.006033642 30 1 0.001013361 -0.001593520 0.000959949 31 1 0.002815609 -0.001008467 0.001373641 32 1 0.003059094 -0.000613713 0.004524351 33 1 0.001096124 0.000926302 -0.001923351 34 1 0.001586536 0.000551141 0.000163826 35 1 -0.000674163 -0.000426061 0.001109192 36 1 0.000759041 -0.002808068 -0.001022196 37 1 -0.003296879 -0.000607893 0.005973526 38 1 -0.000322260 0.000242222 0.001078525 39 1 0.000256787 0.000004220 -0.000034092 40 1 -0.000249001 -0.000087881 0.000255880 41 1 -0.000081443 -0.000004636 0.000006409 42 1 0.000109633 -0.000172510 -0.000017446 43 1 0.001533808 -0.001428706 -0.009175716 44 1 -0.003240059 0.001616477 -0.001922457 45 1 0.002660384 -0.000751742 0.004109856 46 1 -0.002694431 0.000708055 0.004826967 47 1 -0.002459571 -0.001439982 -0.005168938 48 1 0.000314627 0.003214519 -0.002972719 49 1 0.002765368 0.003856116 0.004508969 ------------------------------------------------------------------- Cartesian Forces: Max 0.048841166 RMS 0.007128585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116169490 RMS 0.015369789 Search for a local minimum. Step number 6 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 6 5 Trust test=-2.03D-01 RLast= 7.43D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00298 0.00319 0.00353 0.00458 Eigenvalues --- 0.00467 0.00744 0.01063 0.01121 0.01231 Eigenvalues --- 0.01240 0.01333 0.01415 0.01503 0.01642 Eigenvalues --- 0.01766 0.01913 0.01963 0.01979 0.01999 Eigenvalues --- 0.02020 0.02050 0.02146 0.02157 0.02450 Eigenvalues --- 0.02567 0.02588 0.03605 0.03689 0.04285 Eigenvalues --- 0.04577 0.04884 0.05050 0.05296 0.05415 Eigenvalues --- 0.05616 0.05857 0.05922 0.06436 0.06839 Eigenvalues --- 0.07091 0.07485 0.07641 0.07653 0.07702 Eigenvalues --- 0.07802 0.08872 0.09671 0.11143 0.12282 Eigenvalues --- 0.13064 0.13866 0.14164 0.15967 0.15988 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.16222 0.16669 Eigenvalues --- 0.16918 0.17741 0.19163 0.19402 0.19941 Eigenvalues --- 0.21903 0.21998 0.22000 0.22005 0.22008 Eigenvalues --- 0.22191 0.23446 0.23489 0.24522 0.24899 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25081 Eigenvalues --- 0.25574 0.26005 0.27051 0.28655 0.29122 Eigenvalues --- 0.29378 0.30058 0.30135 0.32671 0.32690 Eigenvalues --- 0.33680 0.33723 0.34834 0.34843 0.34865 Eigenvalues --- 0.34892 0.35187 0.35507 0.38588 0.39251 Eigenvalues --- 0.39871 0.41949 0.42916 0.44747 0.46191 Eigenvalues --- 0.46473 0.47010 0.50029 0.50043 0.50050 Eigenvalues --- 0.50052 0.50056 0.50059 0.50063 0.50064 Eigenvalues --- 0.50102 0.50323 0.51853 0.52224 0.52912 Eigenvalues --- 0.56194 0.56904 0.58068 0.58844 0.58903 Eigenvalues --- 0.74649 0.87496 0.88673 0.89917 1.00774 Eigenvalues --- 1.032231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28743550D-02. Quartic linear search produced a step of -0.49296. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.19787865 RMS(Int)= 0.00450426 Iteration 2 RMS(Cart)= 0.02070977 RMS(Int)= 0.00059513 Iteration 3 RMS(Cart)= 0.00014861 RMS(Int)= 0.00059362 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00059362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86489 -0.00037 -0.00767 0.00549 -0.00218 2.86271 R2 2.04430 0.00153 0.00236 -0.00090 0.00146 2.04576 R3 2.06187 -0.00482 0.01457 -0.01167 0.00290 2.06477 R4 2.04603 -0.00116 0.01011 -0.00662 0.00349 2.04952 R5 2.29278 0.00199 -0.00536 0.00025 -0.00511 2.28766 R6 2.52978 -0.00609 -0.00352 0.00111 -0.00241 2.52737 R7 2.71749 -0.01515 -0.00104 -0.00501 -0.00605 2.71145 R8 1.89710 0.00130 0.00995 -0.01024 -0.00029 1.89681 R9 2.89711 -0.00243 -0.00075 -0.00246 -0.00321 2.89390 R10 2.88368 0.04020 0.00882 -0.00030 0.00851 2.89219 R11 2.05325 0.00033 0.00026 -0.00064 -0.00038 2.05287 R12 2.27787 -0.01072 -0.00936 -0.00052 -0.00988 2.26799 R13 2.56807 -0.00541 -0.00581 -0.00094 -0.00675 2.56133 R14 2.63138 0.04115 0.01929 -0.01058 0.00871 2.64009 R15 2.04547 0.00071 -0.00205 0.00196 -0.00009 2.04538 R16 2.04895 0.00001 -0.00146 0.00133 -0.00014 2.04882 R17 3.12039 0.04281 -0.01433 0.02399 0.00966 3.13006 R18 2.72351 0.00160 -0.00660 0.00738 0.00078 2.72429 R19 1.87262 0.00105 0.00276 -0.00104 0.00172 1.87433 R20 2.04381 0.00166 0.00465 -0.00235 0.00231 2.04612 R21 2.03666 0.00136 0.00259 -0.00064 0.00195 2.03861 R22 2.05554 -0.00109 0.00584 -0.00352 0.00232 2.05786 R23 2.87254 -0.00015 -0.01196 0.00888 -0.00308 2.86946 R24 2.04467 0.00112 0.00542 -0.00350 0.00192 2.04659 R25 2.05814 -0.00308 0.00973 -0.00800 0.00173 2.05986 R26 2.04355 0.00057 0.00920 -0.00493 0.00426 2.04782 R27 2.28419 -0.00984 -0.01279 0.00276 -0.01003 2.27416 R28 2.54333 -0.00231 0.01307 -0.01269 0.00038 2.54371 R29 2.71479 0.01418 -0.00861 0.01522 0.00660 2.72139 R30 1.86552 0.00654 0.01074 -0.00354 0.00720 1.87272 R31 3.47491 0.00292 0.01110 -0.00328 0.00782 3.48273 R32 2.89575 0.00424 0.04632 -0.03705 0.00928 2.90503 R33 2.03272 0.00376 0.00484 0.00077 0.00561 2.03833 R34 2.79313 0.00648 0.01723 -0.00910 0.00813 2.80126 R35 2.77304 -0.00068 0.01542 -0.01242 0.00300 2.77605 R36 2.87242 -0.00051 0.00348 -0.00474 -0.00126 2.87117 R37 2.05413 -0.00219 0.00853 -0.00632 0.00221 2.05635 R38 2.04477 0.00199 -0.00030 0.00215 0.00185 2.04662 R39 2.63512 -0.00125 0.00049 -0.00189 -0.00141 2.63372 R40 2.63046 -0.00013 -0.00202 0.00160 -0.00043 2.63004 R41 2.62306 -0.00325 -0.00630 0.00109 -0.00521 2.61785 R42 2.02700 0.00092 0.00964 -0.00520 0.00444 2.03144 R43 2.62354 -0.00253 -0.00297 -0.00080 -0.00377 2.61977 R44 2.03463 0.00020 0.00814 -0.00447 0.00367 2.03830 R45 2.61865 0.00033 0.00070 -0.00023 0.00048 2.61913 R46 2.03365 0.00010 0.00833 -0.00473 0.00360 2.03725 R47 2.61561 -0.00019 -0.00235 0.00161 -0.00073 2.61487 R48 2.03479 -0.00007 0.00832 -0.00481 0.00351 2.03830 R49 2.03399 -0.00009 0.00854 -0.00505 0.00349 2.03748 A1 1.91390 -0.00345 -0.01419 0.00396 -0.00973 1.90416 A2 1.88375 0.00165 0.00459 -0.00081 0.00383 1.88758 A3 1.92326 0.00757 0.05664 -0.03123 0.02585 1.94910 A4 1.88006 0.00017 -0.00944 0.00907 -0.00027 1.87979 A5 1.91809 -0.00104 0.00852 -0.01103 -0.00166 1.91643 A6 1.94392 -0.00507 -0.04978 0.03105 -0.01873 1.92519 A7 2.12415 -0.00227 -0.01625 0.01336 -0.00288 2.12127 A8 2.01732 -0.00298 0.00468 -0.00191 0.00278 2.02011 A9 2.14145 0.00525 0.01165 -0.01150 0.00016 2.14160 A10 2.13520 -0.01361 -0.00587 -0.00105 -0.00669 2.12852 A11 2.11616 0.00141 -0.00533 0.00415 -0.00092 2.11525 A12 2.02857 0.01208 0.01265 -0.00607 0.00680 2.03536 A13 1.97723 -0.02722 -0.01320 -0.00202 -0.01509 1.96215 A14 1.87250 0.06085 0.02660 0.00807 0.03462 1.90712 A15 1.91211 -0.00816 -0.01144 0.01038 -0.00089 1.91123 A16 1.89284 -0.02356 -0.00545 -0.00473 -0.01027 1.88257 A17 1.91878 0.01143 0.00002 -0.00433 -0.00420 1.91459 A18 1.88775 -0.01213 0.00451 -0.00763 -0.00332 1.88442 A19 2.14969 -0.00010 -0.00491 0.00087 -0.00400 2.14569 A20 1.98540 0.00374 0.00590 0.00230 0.00824 1.99364 A21 2.14379 -0.00359 -0.00007 -0.00369 -0.00372 2.14007 A22 1.88490 0.09284 0.02993 0.01368 0.04349 1.92839 A23 1.88750 0.01108 0.01253 0.00603 0.01831 1.90581 A24 1.95176 -0.05496 -0.02268 -0.02095 -0.04366 1.90810 A25 1.93271 -0.02103 -0.00016 0.00745 0.00713 1.93984 A26 1.91875 -0.03558 -0.01956 -0.00227 -0.02170 1.89705 A27 1.88840 0.00724 -0.00083 -0.00373 -0.00452 1.88388 A28 2.03136 0.11617 0.02341 0.02291 0.04632 2.07768 A29 2.13895 -0.00081 -0.00182 -0.00042 -0.00214 2.13681 A30 2.07194 -0.00018 0.00122 -0.00176 -0.00045 2.07149 A31 2.07125 0.00093 0.00110 0.00091 0.00211 2.07336 A32 1.91384 -0.00096 0.00171 -0.00471 -0.00289 1.91095 A33 1.91404 -0.00140 0.00016 -0.00373 -0.00347 1.91057 A34 1.91661 0.00742 0.02775 -0.00722 0.02073 1.93734 A35 1.90942 -0.00010 -0.01418 0.01091 -0.00326 1.90616 A36 1.90805 -0.00255 -0.00930 0.00327 -0.00583 1.90222 A37 1.90178 -0.00244 -0.00732 0.00163 -0.00549 1.89629 A38 2.00092 -0.00612 -0.01709 -0.00051 -0.01732 1.98360 A39 1.87430 0.00315 0.02270 -0.01351 0.00971 1.88401 A40 1.84800 0.00944 0.05931 -0.03171 0.02849 1.87648 A41 1.90190 -0.00013 -0.02761 0.02305 -0.00459 1.89730 A42 1.91261 -0.00100 0.00330 -0.00380 0.00010 1.91272 A43 1.92505 -0.00534 -0.04431 0.02663 -0.01646 1.90859 A44 2.11965 -0.00425 0.00563 -0.01155 -0.00588 2.11378 A45 1.98525 0.00828 -0.00114 0.01511 0.01401 1.99926 A46 2.17816 -0.00403 -0.00445 -0.00372 -0.00811 2.17005 A47 2.15805 0.00517 0.02157 -0.00750 0.01414 2.17219 A48 2.09937 -0.00625 -0.03374 0.01379 -0.01987 2.07951 A49 2.02485 0.00103 0.01256 -0.00712 0.00549 2.03034 A50 1.97532 -0.00751 0.02517 -0.03398 -0.00884 1.96648 A51 1.90566 0.01068 0.03171 -0.00826 0.02205 1.92771 A52 1.86725 -0.00151 0.04865 -0.04986 -0.00233 1.86492 A53 1.96897 -0.00352 -0.02969 0.01639 -0.01068 1.95829 A54 1.82526 0.00470 -0.00760 0.01450 0.01290 1.83817 A55 1.91674 -0.00323 -0.07824 0.06228 -0.01399 1.90275 A56 1.68100 -0.01613 0.00926 -0.00290 0.00710 1.68809 A57 1.79643 0.04848 0.05027 0.00557 0.05767 1.85410 A58 1.89428 -0.00444 0.02214 -0.02315 -0.00129 1.89299 A59 1.84468 -0.00414 0.04367 -0.03043 0.01437 1.85904 A60 1.96156 -0.00207 -0.03048 0.01198 -0.01833 1.94323 A61 2.20748 -0.01749 -0.07281 0.03031 -0.04244 2.16504 A62 2.01389 0.00114 0.00430 -0.00265 0.00165 2.01554 A63 1.94560 -0.00715 -0.02947 0.00789 -0.02165 1.92395 A64 1.82158 0.00829 0.02824 -0.00225 0.02586 1.84744 A65 1.86053 0.00546 0.02094 -0.00437 0.01646 1.87699 A66 1.96304 -0.00778 -0.03673 0.01418 -0.02265 1.94038 A67 1.85450 -0.00059 0.01275 -0.01332 -0.00106 1.85344 A68 2.15443 -0.00188 -0.01175 0.00625 -0.00546 2.14897 A69 2.08265 -0.00009 0.00572 -0.00447 0.00127 2.08393 A70 2.04576 0.00197 0.00619 -0.00201 0.00419 2.04995 A71 2.11485 -0.00076 -0.00253 0.00071 -0.00183 2.11302 A72 2.09770 0.00003 -0.00115 0.00053 -0.00060 2.09709 A73 2.07055 0.00073 0.00372 -0.00134 0.00239 2.07294 A74 2.12694 -0.00121 -0.00477 0.00209 -0.00268 2.12426 A75 2.07807 0.00075 -0.00060 0.00204 0.00144 2.07951 A76 2.07815 0.00046 0.00537 -0.00413 0.00125 2.07940 A77 2.10759 -0.00051 -0.00255 0.00127 -0.00128 2.10630 A78 2.08311 -0.00010 0.00283 -0.00290 -0.00008 2.08304 A79 2.09247 0.00061 -0.00027 0.00162 0.00136 2.09383 A80 2.09707 -0.00052 -0.00055 -0.00048 -0.00103 2.09603 A81 2.08724 0.00029 0.00435 -0.00329 0.00106 2.08829 A82 2.09887 0.00023 -0.00379 0.00377 -0.00002 2.09885 A83 2.07414 0.00104 0.00423 -0.00159 0.00265 2.07679 A84 2.10287 -0.00036 -0.00069 -0.00001 -0.00071 2.10216 A85 2.10617 -0.00068 -0.00353 0.00159 -0.00194 2.10423 D1 1.00996 -0.00064 -0.02034 0.01636 -0.00373 1.00623 D2 -2.15575 -0.00037 -0.01550 0.01406 -0.00111 -2.15687 D3 -1.03353 0.00010 -0.00408 0.00382 -0.00025 -1.03378 D4 2.08394 0.00038 0.00076 0.00153 0.00236 2.08630 D5 3.12349 0.00067 0.01954 -0.01475 0.00442 3.12791 D6 -0.04222 0.00095 0.02439 -0.01705 0.00704 -0.03519 D7 -3.13498 0.00042 -0.00601 0.01077 0.00463 -3.13034 D8 -0.08325 -0.00058 0.02475 -0.03045 -0.00548 -0.08873 D9 -0.01777 0.00058 -0.00137 0.00883 0.00723 -0.01054 D10 3.03395 -0.00041 0.02938 -0.03239 -0.00288 3.03108 D11 -1.00740 0.00088 0.03826 -0.04176 -0.00350 -1.01090 D12 -3.09582 0.00570 0.03550 -0.04008 -0.00461 -3.10044 D13 1.14201 -0.00958 0.02144 -0.04106 -0.01998 1.12203 D14 2.21983 0.00226 0.00921 -0.00296 0.00651 2.22635 D15 0.13141 0.00708 0.00645 -0.00128 0.00540 0.13681 D16 -1.91394 -0.00820 -0.00761 -0.00226 -0.00997 -1.92391 D17 -0.74191 -0.02225 0.00568 -0.02302 -0.01729 -0.75921 D18 2.49689 -0.02260 -0.00625 -0.01692 -0.02316 2.47373 D19 1.33484 0.02117 0.02703 -0.01736 0.00971 1.34455 D20 -1.70954 0.02082 0.01510 -0.01127 0.00384 -1.70570 D21 -2.88764 -0.00083 0.02928 -0.03184 -0.00258 -2.89023 D22 0.35117 -0.00118 0.01735 -0.02574 -0.00845 0.34271 D23 -1.18728 -0.02890 -0.04731 0.01539 -0.03193 -1.21921 D24 0.90507 0.00466 -0.02107 0.03539 0.01439 0.91946 D25 2.98256 -0.01215 -0.02788 0.02215 -0.00563 2.97693 D26 2.95430 -0.01862 -0.04401 0.01577 -0.02825 2.92605 D27 -1.23654 0.01494 -0.01777 0.03578 0.01807 -1.21847 D28 0.84095 -0.00187 -0.02458 0.02253 -0.00194 0.83900 D29 0.87396 -0.01217 -0.04349 0.02792 -0.01574 0.85822 D30 2.96631 0.02139 -0.01725 0.04792 0.03058 2.99689 D31 -1.23939 0.00458 -0.02406 0.03468 0.01056 -1.22882 D32 3.08245 0.00023 0.01439 -0.01107 0.00329 3.08575 D33 -0.10905 -0.00125 0.03433 -0.04113 -0.00681 -0.11586 D34 0.03770 -0.00034 0.00273 -0.00529 -0.00253 0.03517 D35 3.12939 -0.00181 0.02268 -0.03534 -0.01264 3.11674 D36 1.81549 0.07265 0.07644 0.06599 0.14250 1.95799 D37 -0.24814 0.01515 0.04155 0.04615 0.08750 -0.16064 D38 -2.33393 0.04221 0.05476 0.04754 0.10243 -2.23150 D39 -2.93141 -0.00735 -0.03301 0.00646 -0.02607 -2.95748 D40 -1.05110 -0.00693 0.02901 -0.02504 0.00329 -1.04781 D41 1.32395 0.00311 -0.01016 0.00127 -0.00869 1.31526 D42 -2.66994 0.00003 0.01898 -0.02034 -0.00145 -2.67139 D43 -0.57296 -0.00155 0.00274 -0.01217 -0.00936 -0.58232 D44 1.51635 -0.00085 0.01151 -0.01693 -0.00542 1.51093 D45 0.52154 0.00153 -0.00096 0.00977 0.00874 0.53028 D46 2.61852 -0.00005 -0.01720 0.01795 0.00083 2.61935 D47 -1.57535 0.00065 -0.00843 0.01319 0.00477 -1.57059 D48 -2.65924 -0.00102 -0.01773 0.01178 -0.00573 -2.66497 D49 0.49837 -0.00134 -0.03014 0.02243 -0.00743 0.49094 D50 1.50809 0.00080 0.01229 -0.00747 0.00426 1.51234 D51 -1.61749 0.00048 -0.00013 0.00319 0.00256 -1.61493 D52 -0.54865 0.00067 0.01915 -0.01567 0.00373 -0.54492 D53 2.60896 0.00036 0.00673 -0.00501 0.00204 2.61100 D54 3.02361 -0.00068 0.03577 -0.04042 -0.00434 3.01927 D55 -0.07031 0.00077 0.02028 -0.01859 0.00148 -0.06883 D56 -0.10134 -0.00101 0.02293 -0.02927 -0.00613 -0.10747 D57 3.08793 0.00044 0.00744 -0.00744 -0.00031 3.08762 D58 -1.83654 -0.00143 -0.00161 -0.00344 -0.00503 -1.84157 D59 2.23788 0.00041 -0.00892 0.00694 -0.00161 2.23627 D60 0.16450 -0.00065 0.03875 -0.03445 0.00445 0.16896 D61 1.25924 -0.00301 0.01287 -0.02389 -0.01135 1.24789 D62 -0.94952 -0.00117 0.00557 -0.01351 -0.00794 -0.95745 D63 -3.02290 -0.00224 0.05324 -0.05490 -0.00187 -3.02477 D64 -1.16462 0.01698 0.02680 -0.00606 0.01976 -1.14486 D65 -3.00351 -0.02825 -0.04186 -0.00516 -0.04688 -3.05038 D66 0.80840 0.00341 0.04653 -0.02991 0.01637 0.82477 D67 1.01016 0.02253 0.06564 -0.03137 0.03383 1.04399 D68 -0.82873 -0.02269 -0.00302 -0.03047 -0.03281 -0.86154 D69 2.98318 0.00896 0.08537 -0.05522 0.03044 3.01362 D70 3.09249 0.01970 -0.04214 0.06182 0.01925 3.11174 D71 1.25360 -0.02553 -0.11080 0.06271 -0.04739 1.20621 D72 -1.21768 0.00612 -0.02241 0.03797 0.01586 -1.20182 D73 -1.00011 -0.00390 -0.01916 0.01675 -0.00286 -1.00297 D74 1.12520 -0.00145 -0.01164 0.01521 0.00306 1.12826 D75 3.11987 -0.00088 0.00397 0.00204 0.00564 3.12551 D76 3.07069 0.00025 -0.05456 0.05575 -0.00039 3.07030 D77 -1.08718 0.00270 -0.04704 0.05421 0.00552 -1.08166 D78 0.90748 0.00327 -0.03143 0.04104 0.00811 0.91559 D79 1.04217 -0.00137 0.00946 -0.01253 -0.00107 1.04110 D80 -3.11570 0.00108 0.01697 -0.01407 0.00485 -3.11085 D81 -1.12104 0.00165 0.03258 -0.02724 0.00743 -1.11360 D82 -0.66550 -0.00328 -0.00496 -0.00445 -0.00941 -0.67491 D83 2.50508 -0.00333 -0.01485 0.00513 -0.00977 2.49532 D84 -2.83593 0.00099 0.01424 -0.00950 0.00487 -2.83106 D85 0.33466 0.00094 0.00435 0.00008 0.00452 0.33917 D86 1.42151 0.00255 0.00692 0.00164 0.00851 1.43002 D87 -1.69109 0.00250 -0.00296 0.01123 0.00815 -1.68294 D88 -3.11043 -0.00007 -0.01010 0.00962 -0.00055 -3.11098 D89 0.04588 0.00026 -0.01570 0.01812 0.00236 0.04823 D90 0.00274 -0.00005 -0.00042 0.00019 -0.00024 0.00250 D91 -3.12414 0.00029 -0.00601 0.00868 0.00267 -3.12147 D92 3.10798 0.00002 0.01112 -0.01080 0.00020 3.10819 D93 -0.02654 -0.00005 0.00961 -0.00977 -0.00027 -0.02681 D94 -0.00641 0.00003 0.00194 -0.00194 0.00002 -0.00638 D95 -3.14092 -0.00003 0.00043 -0.00091 -0.00045 -3.14138 D96 0.00077 0.00009 -0.00104 0.00171 0.00066 0.00144 D97 -3.13507 0.00007 -0.00277 0.00349 0.00073 -3.13434 D98 3.12787 -0.00025 0.00446 -0.00665 -0.00223 3.12565 D99 -0.00796 -0.00027 0.00273 -0.00487 -0.00217 -0.01013 D100 0.00657 -0.00006 -0.00202 0.00182 -0.00023 0.00634 D101 -3.13975 0.00000 -0.00078 0.00083 0.00004 -3.13972 D102 3.14109 0.00001 -0.00052 0.00082 0.00024 3.14133 D103 -0.00524 0.00007 0.00072 -0.00018 0.00051 -0.00472 D104 -0.00078 -0.00010 0.00100 -0.00185 -0.00084 -0.00162 D105 -3.13819 -0.00007 -0.00045 0.00007 -0.00038 -3.13857 D106 3.13503 -0.00009 0.00275 -0.00366 -0.00091 3.13412 D107 -0.00238 -0.00005 0.00130 -0.00174 -0.00045 -0.00283 D108 -0.00280 0.00008 0.00049 0.00013 0.00061 -0.00219 D109 3.13460 0.00005 0.00195 -0.00180 0.00016 3.13476 D110 -3.13963 0.00002 -0.00077 0.00114 0.00034 -3.13929 D111 -0.00223 -0.00001 0.00068 -0.00078 -0.00012 -0.00235 Item Value Threshold Converged? Maximum Force 0.116169 0.000450 NO RMS Force 0.015370 0.000300 NO Maximum Displacement 0.797616 0.001800 NO RMS Displacement 0.214873 0.001200 NO Predicted change in Energy=-2.585992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171098 -4.248241 -1.424252 2 6 0 0.101133 -3.748383 -0.771227 3 8 0 1.177086 -4.245254 -1.018100 4 7 0 -0.042883 -2.715926 0.066627 5 6 0 1.075461 -2.128206 0.746808 6 6 0 1.837109 -3.143336 1.603862 7 8 0 1.287941 -3.949188 2.303452 8 6 0 0.576467 -1.014547 1.670469 9 8 0 0.120739 0.073779 0.922349 10 1 0 -0.930019 -2.261152 0.183618 11 7 0 3.182882 -2.982540 1.592155 12 6 0 4.065777 -3.797097 2.389216 13 1 0 3.577099 -2.313443 0.975164 14 6 0 -0.244569 5.081682 0.678408 15 6 0 -1.236338 4.039847 0.191912 16 8 0 -2.409624 4.292183 0.102618 17 7 0 -0.692486 2.843968 -0.101377 18 6 0 -1.448579 1.666073 -0.440155 19 15 0 -1.495951 0.434021 0.929658 20 8 0 -2.189535 -0.762607 0.396343 21 8 0 -1.824550 1.072102 2.211413 22 6 0 -0.932097 1.055471 -1.753023 23 6 0 -0.953492 1.981377 -2.957467 24 6 0 -1.984323 2.886287 -3.204314 25 6 0 0.079326 1.915845 -3.888044 26 6 0 -1.978195 3.685661 -4.335699 27 6 0 0.088055 2.710271 -5.024132 28 6 0 -0.943499 3.603409 -5.254170 29 1 0 0.290729 2.733858 -0.044451 30 1 0 -1.291110 -5.301731 -1.205822 31 1 0 1.749450 -1.683883 0.019872 32 1 0 -0.206051 -1.405040 2.308203 33 1 0 1.390486 -0.683304 2.305380 34 1 0 4.970105 -3.242972 2.607166 35 1 0 3.576977 -4.057276 3.315046 36 1 0 0.758300 4.939210 0.295180 37 1 0 0.089971 0.703542 -1.627947 38 1 0 -2.794473 2.985922 -2.504784 39 1 0 0.891073 1.224737 -3.724147 40 1 0 -2.786352 4.380990 -4.495777 41 1 0 0.904605 2.631013 -5.724412 42 1 0 -0.941184 4.229379 -6.132036 43 1 0 -1.536116 0.173481 -1.926807 44 1 0 -2.471518 1.979706 -0.576848 45 1 0 4.329900 -4.714386 1.865120 46 1 0 -1.062055 -4.143593 -2.506381 47 1 0 -2.040790 -3.699969 -1.078844 48 1 0 -0.213096 5.032950 1.766895 49 1 0 -0.615689 6.052916 0.372977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514883 0.000000 3 O 2.383052 1.210579 0.000000 4 N 2.417350 1.337426 2.236918 0.000000 5 C 3.775590 2.424607 2.758100 1.434836 0.000000 6 C 4.409036 3.003456 2.919681 2.465795 1.531384 7 O 4.475721 3.301892 3.336563 2.880176 2.405049 8 C 4.805003 3.696171 4.245775 2.418800 1.530483 9 O 5.084804 4.180611 4.851314 2.922582 2.406459 10 H 2.567467 2.046182 3.133796 1.003751 2.087297 11 N 5.445903 3.958443 3.525776 3.578251 2.426050 12 C 6.493914 5.070421 4.489452 4.841945 3.797984 13 H 5.660920 4.146236 3.669476 3.753891 2.518859 14 C 9.608699 8.954943 9.585978 7.824170 7.330051 15 C 8.444444 7.960715 8.713876 6.861523 6.610386 16 O 8.763796 8.468660 9.327825 7.397050 7.333635 17 N 7.230387 6.673651 7.388690 5.600234 5.344864 18 C 6.002046 5.641591 6.493991 4.629765 4.709163 19 P 5.250715 4.789175 5.730140 3.574688 3.634640 20 O 4.062195 3.940208 5.046149 2.921007 3.556387 21 O 6.476968 5.986775 6.907521 4.703573 4.560384 22 C 5.319265 5.010838 5.752082 4.280802 4.518324 23 C 6.419209 6.222702 6.860862 5.660301 5.892960 24 C 7.398071 7.368031 8.101414 6.771487 7.079463 25 C 6.754983 6.465176 6.884823 6.091606 6.231251 26 C 8.489684 8.502592 9.157601 8.006636 8.304080 27 C 7.935081 7.733149 8.100223 7.441545 7.595367 28 C 8.738906 8.673919 9.167479 8.309993 8.540454 29 H 7.265707 6.525611 7.102227 5.461115 4.988142 30 H 1.082569 2.130752 2.691353 3.140635 4.414146 31 H 4.146207 2.757707 2.822340 2.068757 1.086333 32 H 4.790233 3.881818 4.587393 2.601866 2.145506 33 H 5.760264 4.530194 4.876325 3.346358 2.148518 34 H 7.414666 5.947762 5.341733 5.644658 4.457789 35 H 6.711306 5.373503 4.956911 5.045279 4.071209 36 H 9.544018 8.777435 9.287327 7.700339 7.088930 37 H 5.113897 4.533622 5.103363 3.818638 3.824847 38 H 7.492397 7.532637 8.382923 6.833335 7.190518 39 H 6.284549 5.837436 6.109442 5.547167 5.591571 40 H 9.300911 9.396624 10.110151 8.871774 9.206951 41 H 8.374011 8.116421 8.337065 7.938742 8.034678 42 H 9.699801 9.667957 10.122194 9.352413 9.581453 43 H 4.465135 4.404199 5.264260 3.814734 4.389342 44 H 6.418451 6.282302 7.228910 5.325532 5.586419 45 H 6.426371 5.076018 4.298055 5.133192 4.304686 46 H 1.092632 2.126019 2.690551 3.114051 4.383378 47 H 1.084561 2.164441 3.264315 2.504411 3.938841 48 H 9.861120 9.146180 9.786412 7.935046 7.347320 49 H 10.471502 9.893861 10.545209 8.792868 8.362445 6 7 8 9 10 6 C 0.000000 7 O 1.200171 0.000000 8 C 2.474954 3.085284 0.000000 9 O 3.709476 4.410676 1.397077 0.000000 10 H 3.233008 3.501786 2.456471 2.664905 0.000000 11 N 1.355396 2.243024 3.266884 4.377950 4.406851 12 C 2.451763 2.783318 4.520449 5.718277 5.672897 13 H 2.027695 3.111311 3.342808 4.200957 4.576395 14 C 8.534680 9.303008 6.230754 5.027132 7.391338 15 C 7.939634 8.640328 5.569496 4.254984 6.308446 16 O 8.693412 9.297089 6.287788 4.986946 6.718779 17 N 6.719710 7.473437 4.431458 3.063217 5.118583 18 C 6.172857 6.822542 3.967527 2.618125 4.010124 19 P 4.935719 5.371209 2.634781 1.656356 2.853211 20 O 4.831132 5.087652 3.055755 2.512686 1.969079 21 O 5.616652 5.908420 3.226702 2.538204 4.002839 22 C 6.047079 6.813969 4.275633 3.038059 3.840647 23 C 7.406474 8.238500 5.721374 4.454871 5.278827 24 C 8.606873 9.368400 6.748160 5.419487 6.251861 25 C 7.671124 8.613593 6.303286 5.151195 5.919841 26 C 9.821921 10.631881 8.043152 6.715526 7.542379 27 C 9.014113 9.974048 7.676621 6.504830 7.271327 28 C 10.014138 10.915067 8.460877 7.193072 7.997674 29 H 6.296796 7.153334 4.131965 2.835423 5.147074 30 H 4.726389 4.560250 5.490067 5.951348 3.362447 31 H 2.155623 3.249513 2.132690 2.560574 2.745834 32 H 2.773494 2.950376 1.082370 2.052873 2.402274 33 H 2.596797 3.267495 1.084187 2.024402 3.517986 34 H 3.291232 3.761558 5.014712 6.111939 6.453605 35 H 2.605874 2.504934 4.578853 5.893742 5.774506 36 H 8.258573 9.127831 6.113240 4.946943 7.396491 37 H 5.319357 6.207973 3.750740 2.627082 3.620989 38 H 8.712079 9.374486 6.693260 5.359504 6.183484 39 H 6.954331 7.953549 5.849380 4.848509 5.544224 40 H 10.733009 11.498750 8.856803 7.507286 8.334312 41 H 9.376368 10.387136 8.251184 7.164728 7.886947 42 H 11.041737 11.958906 9.522663 8.255971 9.056192 43 H 5.903012 6.547274 4.337604 3.297393 3.278519 44 H 7.040265 7.588244 4.827650 3.549641 4.575960 45 H 2.958118 3.167204 5.273989 6.444562 6.042562 46 H 5.128330 5.356749 5.470078 5.562501 3.285896 47 H 4.748142 4.752103 4.649757 4.787291 2.213101 48 H 8.430989 9.122489 6.099584 5.041635 7.498311 49 H 9.596996 10.363041 7.283801 6.049315 8.322162 11 12 13 14 15 11 N 0.000000 12 C 1.441635 0.000000 13 H 0.991854 2.107030 0.000000 14 C 8.809883 10.016918 8.329531 0.000000 15 C 8.414518 9.713817 8.009179 1.518455 0.000000 16 O 9.296045 10.611117 8.957482 2.375355 1.203432 17 N 7.199634 8.540952 6.781385 2.411651 1.346076 18 C 6.869521 8.261942 6.564839 3.790410 2.465635 19 P 5.831233 7.139011 5.769442 4.819734 3.689667 20 O 5.934723 7.232468 5.999516 6.165887 4.900402 21 O 6.472865 7.644387 6.493692 4.574185 3.637566 22 C 6.665494 8.104585 6.255033 4.753412 3.575169 23 C 7.902476 9.336532 7.378165 4.830534 3.773048 24 C 9.173291 10.609378 8.685312 4.787696 3.663950 25 C 7.978648 9.377286 7.332946 5.565961 4.784182 26 C 10.307331 11.736513 9.749657 5.485946 4.601636 27 C 9.260741 10.636064 8.567538 6.184917 5.543366 28 C 10.357312 11.759323 9.708221 6.153802 5.471384 29 H 6.612128 7.926354 6.108608 2.514228 2.023217 30 H 5.764020 6.624535 6.114411 10.604756 9.445726 31 H 2.492652 3.929991 2.156207 7.083971 6.457988 32 H 3.806061 4.896632 4.112713 6.688444 5.931861 33 H 3.001310 4.106083 3.034485 6.209307 5.803025 34 H 2.071772 1.082758 2.338359 10.010634 9.868781 35 H 2.068507 1.078787 2.918219 10.250689 9.923980 36 H 8.385396 9.573267 7.810825 1.083008 2.190456 37 H 5.789850 7.224983 5.295135 4.959768 4.025159 38 H 9.388090 10.817745 8.988339 4.585514 3.287965 39 H 7.156580 8.524714 6.466605 5.962231 5.271265 40 H 11.265711 12.697870 10.734996 5.807222 4.949075 41 H 9.499194 10.823334 8.744952 6.951438 6.447584 42 H 11.343846 12.732074 10.664694 6.898829 6.333668 43 H 6.679260 8.110163 6.383666 5.704882 4.419006 44 H 7.829477 9.214402 7.577971 4.019606 2.522071 45 H 2.095102 1.088971 2.668943 10.876443 10.508056 46 H 6.013778 7.097999 6.082134 9.793716 8.618576 47 H 5.910642 7.023321 6.140202 9.134097 7.884586 48 H 8.706968 9.831875 8.304331 1.090031 2.124582 49 H 9.876993 11.090720 9.377529 1.083657 2.114341 16 17 18 19 20 16 O 0.000000 17 N 2.255550 0.000000 18 C 2.848625 1.440098 0.000000 19 P 4.050211 2.741611 1.842982 0.000000 20 O 5.068098 3.936529 2.673430 1.482364 0.000000 21 O 3.893360 3.125712 2.743167 1.469020 2.606501 22 C 4.012829 2.446235 1.537274 2.810856 3.083235 23 C 4.101740 2.994902 2.584839 4.218805 4.506140 24 C 3.618456 3.361376 3.068635 4.831339 5.130426 25 C 5.269463 3.974412 3.779527 5.280867 5.538756 26 C 4.500295 4.504550 4.419784 6.207230 6.497997 27 C 5.918143 4.986044 4.946155 6.567953 6.828606 28 C 5.596348 5.214502 5.213743 6.970649 7.248655 29 H 3.121204 0.990998 2.078928 3.070890 4.309441 30 H 9.747116 8.242000 7.011515 6.123813 4.896708 31 H 7.281354 5.145793 4.654162 3.980686 4.062768 32 H 6.494513 4.908846 4.304542 2.635598 2.828805 33 H 6.636902 4.751094 4.595413 3.387115 4.057988 34 H 10.840283 8.743683 8.636226 7.625234 7.893060 35 H 10.764412 8.804967 8.492024 7.183066 7.254401 36 H 3.239053 2.579162 4.015527 5.077493 6.419554 37 H 4.703315 2.743005 2.168975 3.021445 3.382823 38 H 2.941593 3.196070 2.795733 4.471437 4.778489 39 H 5.911680 4.272473 4.056273 5.289708 5.515262 40 H 4.614655 5.104651 5.060482 6.832206 7.123596 41 H 6.906365 5.849322 5.864466 7.407165 7.652059 42 H 6.405558 6.192743 6.263027 8.036170 8.312524 43 H 4.673894 3.342963 2.108466 2.868604 2.588483 44 H 2.411028 2.034202 1.078636 2.368635 2.923507 45 H 11.386215 9.285483 8.911531 7.830820 7.763820 46 H 8.932253 7.399097 6.178261 5.740138 4.596530 47 H 8.087421 6.752516 5.436271 4.628261 3.290349 48 H 2.853645 2.917516 4.211098 4.847352 6.274807 49 H 2.528137 3.244727 4.538643 5.714607 6.994919 21 22 23 24 25 21 O 0.000000 22 C 4.063681 0.000000 23 C 5.320041 1.519356 0.000000 24 C 5.713746 2.562286 1.393704 0.000000 25 C 6.445155 2.514266 1.391755 2.380734 0.000000 26 C 7.051167 3.831766 2.419530 1.385304 2.750643 27 C 7.661251 3.805158 2.426358 2.763597 1.386321 28 C 7.932130 4.330144 2.811749 2.408212 2.400071 29 H 3.510663 2.689146 3.255761 3.896644 3.935359 30 H 7.251745 6.390802 7.498394 8.456841 7.820858 31 H 5.017149 4.223495 5.441008 6.724797 5.569485 32 H 2.960598 4.803626 6.305059 7.208716 7.035851 33 H 3.664251 4.988824 6.347622 7.381602 6.843480 34 H 8.058773 8.504343 9.661675 10.940987 9.629168 35 H 7.530274 8.494543 9.815034 11.029197 9.989808 36 H 5.029670 4.704891 4.717915 4.897237 5.205872 37 H 4.306031 1.088173 2.118796 3.398824 2.564729 38 H 5.181310 2.785719 2.145518 1.074994 3.364104 39 H 6.529071 2.690339 2.136052 3.361380 1.078622 40 H 7.540570 4.692551 3.388793 2.131963 3.828628 41 H 8.535561 4.650563 3.395664 3.842130 2.136538 42 H 8.964478 5.408283 3.889930 3.385793 3.380737 43 H 4.244476 1.083026 2.161064 3.031869 3.080898 44 H 3.002784 2.146489 2.823430 2.821848 4.180300 45 H 8.454622 8.606441 9.798205 11.105801 9.753268 46 H 7.074069 5.254970 6.142517 7.124388 6.318903 47 H 5.800449 4.929292 6.081869 6.920952 6.627508 48 H 4.299150 5.359769 5.672731 5.697221 6.463760 49 H 5.445153 5.440078 5.270996 4.969679 5.979524 26 27 28 29 30 26 C 0.000000 27 C 2.386360 0.000000 28 C 1.385984 1.383732 0.000000 29 H 4.946590 4.983861 5.424077 0.000000 30 H 9.541563 8.981859 9.788334 8.271741 0.000000 31 H 7.854829 6.892809 7.938700 4.652789 4.882229 32 H 8.555534 8.413408 9.100433 4.786674 5.358165 33 H 8.633643 8.181346 8.998343 4.290474 6.391351 34 H 12.020325 10.840307 11.985168 8.040531 7.614472 35 H 12.220758 11.292218 12.351205 8.258641 6.759082 36 H 5.523118 5.806245 5.956154 2.279813 10.551301 37 H 4.527942 3.944749 4.756762 2.582624 6.176479 38 H 2.123250 3.838237 3.371427 3.954144 8.522476 39 H 3.829209 2.131107 3.371158 4.022191 7.327938 40 H 1.078066 3.366404 2.139135 5.656481 10.335117 41 H 3.369176 1.078623 2.140601 5.713964 9.389742 42 H 2.144260 2.143472 1.078190 6.388497 10.734622 43 H 4.281775 4.320493 4.815282 3.665537 5.527911 44 H 4.157235 5.182999 5.181563 2.912423 7.403263 45 H 12.198484 10.980920 12.152314 8.685488 6.432062 46 H 8.092153 7.391704 8.220732 7.429028 1.756475 47 H 8.072084 7.822305 8.483909 6.920988 1.773073 48 H 6.494029 7.183563 7.202252 2.969955 10.807627 49 H 5.443523 6.387278 6.145920 3.465831 11.483763 31 32 33 34 35 31 H 0.000000 32 H 3.022945 0.000000 33 H 2.520627 1.752097 0.000000 34 H 4.415594 5.500906 4.410969 0.000000 35 H 4.453204 4.728572 4.145342 1.762099 0.000000 36 H 6.702502 6.725455 6.004433 9.488556 9.899560 37 H 3.342002 4.475157 4.368723 7.571451 7.697908 38 H 6.987718 7.010373 7.356275 11.190167 11.138781 39 H 4.818149 6.671481 6.343912 8.756966 9.201303 40 H 8.817441 9.296787 9.452448 12.989967 13.141737 41 H 7.233871 9.057935 8.700479 10.974843 11.557967 42 H 8.947187 10.174711 10.037984 12.928768 13.354018 43 H 4.246682 4.711275 5.216367 8.634812 8.456953 44 H 5.620901 4.991229 5.505810 9.632864 9.390223 45 H 4.387210 5.632313 5.008354 1.767924 1.760958 46 H 4.509622 5.604698 6.414172 7.959047 7.444265 47 H 4.431444 4.483866 5.685675 7.933988 7.140956 48 H 7.212456 6.460711 5.961292 9.801149 9.969636 49 H 8.097939 7.715828 7.289415 11.072770 11.333587 36 37 38 39 40 36 H 0.000000 37 H 4.699570 0.000000 38 H 4.927203 3.781285 0.000000 39 H 5.474480 2.303793 4.262847 0.000000 40 H 5.985769 5.479170 2.431118 4.907220 0.000000 41 H 6.448617 4.599978 4.916822 2.445170 4.265575 42 H 6.685896 5.812196 4.258853 4.264150 2.470825 43 H 5.737049 1.736214 3.134859 3.197939 5.085846 44 H 4.466634 3.048709 2.198569 4.667171 4.606874 45 H 10.412154 7.715729 11.364308 8.850910 13.184382 46 H 9.677796 5.059005 7.336979 5.840944 8.921851 47 H 9.184674 4.922658 6.877679 6.312382 8.805293 48 H 1.765883 5.510042 5.394541 6.772977 6.802040 49 H 1.770378 5.754776 4.736567 6.509076 5.586759 41 42 43 44 45 41 H 0.000000 42 H 2.475453 0.000000 43 H 5.139881 5.872666 0.000000 44 H 6.190301 6.185715 2.441273 0.000000 45 H 11.103537 13.104571 8.525263 9.850552 0.000000 46 H 7.753629 9.125057 4.381526 6.573011 6.964840 47 H 8.386774 9.466702 3.997168 5.718062 7.090956 48 H 7.945957 7.973014 6.245658 4.462723 10.754489 49 H 7.155338 6.763611 6.379964 4.575731 11.942367 46 47 48 49 46 H 0.000000 47 H 1.786781 0.000000 48 H 10.158275 9.364964 0.000000 49 H 10.604656 9.962803 1.773533 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903620 2.724629 -2.274068 2 6 0 3.200381 2.017333 -0.967723 3 8 0 3.879502 2.533038 -0.108453 4 7 0 2.644980 0.809452 -0.821903 5 6 0 2.827074 0.028532 0.367955 6 6 0 4.303569 -0.250740 0.663095 7 8 0 5.088381 -0.575893 -0.184700 8 6 0 2.118698 -1.317929 0.201750 9 8 0 0.732348 -1.145280 0.208797 10 1 0 2.010334 0.442827 -1.507706 11 7 0 4.625337 -0.208689 1.979072 12 6 0 5.949948 -0.510930 2.461116 13 1 0 3.937113 0.089194 2.628216 14 6 0 -3.687251 -3.100989 1.592416 15 6 0 -3.363271 -2.290198 0.350095 16 8 0 -4.014724 -2.405650 -0.655155 17 7 0 -2.301498 -1.472611 0.477010 18 6 0 -1.719799 -0.718847 -0.603430 19 15 0 -0.120126 -1.427089 -1.183104 20 8 0 0.415589 -0.485491 -2.194936 21 8 0 -0.219232 -2.879211 -1.381946 22 6 0 -1.592570 0.763528 -0.216658 23 6 0 -2.889030 1.449078 0.180401 24 6 0 -4.104961 1.206191 -0.455939 25 6 0 -2.877606 2.392051 1.203950 26 6 0 -5.254912 1.882298 -0.082365 27 6 0 -4.024536 3.074709 1.578672 28 6 0 -5.223684 2.821685 0.936226 29 1 0 -1.848024 -1.403218 1.355431 30 1 0 3.837243 2.970901 -2.763612 31 1 0 2.375867 0.542694 1.211856 32 1 0 2.449566 -1.782981 -0.717912 33 1 0 2.391737 -1.970808 1.023128 34 1 0 5.889376 -0.877299 3.478206 35 1 0 6.395505 -1.269304 1.836513 36 1 0 -3.387949 -2.619999 2.515440 37 1 0 -0.894339 0.878194 0.610049 38 1 0 -4.167270 0.473215 -1.239824 39 1 0 -1.951093 2.601549 1.714938 40 1 0 -6.182096 1.667819 -0.588878 41 1 0 -3.977402 3.800097 2.375552 42 1 0 -6.121578 3.343656 1.225753 43 1 0 -1.135864 1.253189 -1.067891 44 1 0 -2.391247 -0.806693 -1.443010 45 1 0 6.584160 0.374059 2.440452 46 1 0 2.391271 3.662067 -2.044824 47 1 0 2.294276 2.113571 -2.931016 48 1 0 -3.170806 -4.057643 1.513257 49 1 0 -4.757558 -3.270327 1.601393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2730915 0.1021126 0.0889547 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2636.8502619567 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.72645584 A.U. after 13 cycles Convg = 0.7676D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932334 0.004043147 -0.002674513 2 6 0.003313274 0.000956786 -0.002313390 3 8 -0.000501303 -0.000708474 0.000057307 4 7 -0.001826446 -0.002433356 0.002890790 5 6 0.000854625 -0.000104906 -0.000111506 6 6 0.001103052 -0.000640093 -0.001144368 7 8 0.000340326 0.000355678 -0.000945697 8 6 -0.002652765 0.002550702 0.000521972 9 8 0.005325132 -0.000336173 -0.000954679 10 1 -0.002578147 0.001734815 -0.001271536 11 7 -0.002564225 0.003701388 0.004221667 12 6 -0.000905896 -0.003149360 -0.004560766 13 1 0.000294440 -0.001894633 -0.002344621 14 6 -0.005538975 0.001956494 0.001655929 15 6 0.006288877 -0.004512494 0.000293018 16 8 -0.000688810 0.001131697 -0.000535220 17 7 -0.001607354 0.008392063 -0.000889079 18 6 -0.000207639 -0.003745865 -0.004032196 19 15 0.008344168 0.006799964 -0.004081495 20 8 -0.006202176 -0.009252423 0.002275655 21 8 -0.003934692 -0.001398091 0.001030071 22 6 -0.000947692 -0.000110655 0.001168769 23 6 -0.001077226 -0.000516735 -0.002097913 24 6 -0.001339704 -0.000377176 0.000579526 25 6 0.001225610 -0.001293518 -0.000049698 26 6 -0.000884908 0.000874898 -0.000040824 27 6 0.001243272 -0.000086545 -0.000755906 28 6 -0.000073892 0.000605238 -0.000836674 29 1 0.002537797 0.000169046 0.005208157 30 1 0.000333655 -0.000604217 0.000716670 31 1 0.001550682 -0.000683311 0.000830561 32 1 0.001548686 -0.001366438 0.001597326 33 1 0.000426714 0.000633011 0.000009338 34 1 0.000720743 0.000296711 0.000065721 35 1 -0.000297412 -0.000179833 0.000508180 36 1 0.000584120 -0.001231548 -0.000414303 37 1 -0.003025061 0.000169362 0.002884576 38 1 0.001071727 0.000077126 -0.000196205 39 1 -0.000903869 0.000908292 -0.000071105 40 1 0.000937033 -0.000891217 0.000245950 41 1 -0.001115073 0.000184321 0.000840318 42 1 0.000019288 -0.000883182 0.001078277 43 1 0.000190289 -0.000513106 -0.004410663 44 1 -0.001184049 0.000401945 0.001577629 45 1 0.000584227 0.001099014 0.002602350 46 1 -0.002002183 -0.000037127 0.005827734 47 1 0.000012984 -0.001711249 -0.003030886 48 1 0.000246354 0.001571059 -0.003478916 49 1 0.002030089 0.000048966 0.002554670 ------------------------------------------------------------------- Cartesian Forces: Max 0.009252423 RMS 0.002449705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009552176 RMS 0.001830575 Search for a local minimum. Step number 7 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 5 7 Trust test= 5.26D-01 RLast= 6.19D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00231 0.00290 0.00319 0.00353 0.00458 Eigenvalues --- 0.00466 0.00747 0.01063 0.01121 0.01230 Eigenvalues --- 0.01241 0.01330 0.01418 0.01521 0.01657 Eigenvalues --- 0.01913 0.01925 0.01963 0.01979 0.01999 Eigenvalues --- 0.02020 0.02051 0.02146 0.02156 0.02446 Eigenvalues --- 0.02557 0.02590 0.03622 0.03689 0.04416 Eigenvalues --- 0.04764 0.04818 0.05210 0.05297 0.05357 Eigenvalues --- 0.05814 0.05854 0.05973 0.06466 0.06920 Eigenvalues --- 0.06988 0.07485 0.07522 0.07585 0.07694 Eigenvalues --- 0.07735 0.09131 0.09716 0.11369 0.12128 Eigenvalues --- 0.13646 0.14148 0.15422 0.15964 0.15983 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16165 0.16260 0.16699 Eigenvalues --- 0.17047 0.18425 0.19178 0.19639 0.20039 Eigenvalues --- 0.21959 0.21998 0.22000 0.22007 0.22138 Eigenvalues --- 0.22203 0.23445 0.23520 0.24638 0.24916 Eigenvalues --- 0.24991 0.24998 0.25000 0.25066 0.25189 Eigenvalues --- 0.25558 0.26026 0.27099 0.28766 0.29129 Eigenvalues --- 0.29390 0.30067 0.30133 0.32671 0.32694 Eigenvalues --- 0.33679 0.33724 0.34834 0.34842 0.34880 Eigenvalues --- 0.34892 0.35187 0.35503 0.38597 0.39259 Eigenvalues --- 0.40112 0.41930 0.42916 0.44750 0.46074 Eigenvalues --- 0.46451 0.47004 0.50017 0.50043 0.50050 Eigenvalues --- 0.50052 0.50056 0.50059 0.50064 0.50064 Eigenvalues --- 0.50100 0.50408 0.51726 0.51884 0.53330 Eigenvalues --- 0.56281 0.57094 0.58643 0.58836 0.58928 Eigenvalues --- 0.74815 0.87481 0.88634 0.89599 1.00521 Eigenvalues --- 1.091661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72373596D-03. Quartic linear search produced a step of -0.04976. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.08915230 RMS(Int)= 0.00097873 Iteration 2 RMS(Cart)= 0.00276556 RMS(Int)= 0.00005699 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00005698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86271 -0.00031 -0.00067 -0.00043 -0.00110 2.86162 R2 2.04576 0.00070 0.00017 0.00096 0.00112 2.04688 R3 2.06477 -0.00598 0.00133 -0.00565 -0.00432 2.06045 R4 2.04952 -0.00184 0.00085 -0.00202 -0.00117 2.04835 R5 2.28766 -0.00017 -0.00029 0.00028 -0.00001 2.28765 R6 2.52737 -0.00038 -0.00024 -0.00042 -0.00065 2.52672 R7 2.71145 0.00120 0.00020 0.00029 0.00049 2.71194 R8 1.89681 0.00292 0.00102 0.00293 0.00395 1.90076 R9 2.89390 -0.00098 0.00008 -0.00163 -0.00155 2.89235 R10 2.89219 0.00017 0.00047 0.00433 0.00479 2.89699 R11 2.05287 0.00013 0.00004 0.00024 0.00028 2.05316 R12 2.26799 -0.00095 -0.00045 -0.00048 -0.00094 2.26706 R13 2.56133 -0.00217 -0.00025 -0.00151 -0.00176 2.55957 R14 2.64009 -0.00110 0.00151 0.00067 0.00219 2.64228 R15 2.04538 0.00031 -0.00020 0.00054 0.00033 2.04572 R16 2.04882 0.00052 -0.00014 0.00078 0.00064 2.04945 R17 3.13006 0.00358 -0.00193 0.00666 0.00473 3.13479 R18 2.72429 0.00039 -0.00071 0.00077 0.00007 2.72436 R19 1.87433 0.00030 0.00019 0.00028 0.00047 1.87481 R20 2.04612 0.00077 0.00036 0.00079 0.00115 2.04726 R21 2.03861 0.00061 0.00016 0.00055 0.00072 2.03933 R22 2.05786 -0.00204 0.00047 -0.00196 -0.00149 2.05637 R23 2.86946 -0.00004 -0.00105 0.00037 -0.00068 2.86878 R24 2.04659 0.00085 0.00045 0.00101 0.00147 2.04805 R25 2.05986 -0.00354 0.00090 -0.00377 -0.00288 2.05698 R26 2.04782 -0.00137 0.00072 -0.00142 -0.00070 2.04711 R27 2.27416 0.00095 -0.00079 0.00085 0.00006 2.27422 R28 2.54371 -0.00208 0.00130 -0.00263 -0.00133 2.54239 R29 2.72139 0.00921 -0.00120 0.00300 0.00181 2.72320 R30 1.87272 0.00280 0.00073 0.00254 0.00327 1.87598 R31 3.48273 0.00129 0.00073 0.00222 0.00295 3.48568 R32 2.90503 0.00058 0.00421 -0.00104 0.00317 2.90820 R33 2.03833 0.00104 0.00021 0.00117 0.00138 2.03971 R34 2.80126 0.00955 0.00133 0.00721 0.00854 2.80980 R35 2.77605 0.00117 0.00141 -0.00013 0.00128 2.77732 R36 2.87117 0.00019 0.00041 0.00020 0.00062 2.87178 R37 2.05635 -0.00256 0.00075 -0.00268 -0.00193 2.05442 R38 2.04662 0.00102 -0.00012 0.00148 0.00136 2.04798 R39 2.63372 -0.00044 0.00012 -0.00065 -0.00053 2.63319 R40 2.63004 0.00010 -0.00018 0.00022 0.00004 2.63007 R41 2.61785 -0.00037 -0.00038 -0.00046 -0.00083 2.61701 R42 2.03144 -0.00093 0.00075 -0.00099 -0.00024 2.03120 R43 2.61977 -0.00018 -0.00011 -0.00045 -0.00057 2.61920 R44 2.03830 -0.00127 0.00064 -0.00129 -0.00065 2.03765 R45 2.61913 0.00009 0.00005 -0.00007 -0.00002 2.61911 R46 2.03725 -0.00131 0.00066 -0.00134 -0.00068 2.03657 R47 2.61487 0.00011 -0.00020 0.00018 -0.00002 2.61485 R48 2.03830 -0.00140 0.00067 -0.00144 -0.00077 2.03753 R49 2.03748 -0.00139 0.00069 -0.00143 -0.00075 2.03674 A1 1.90416 -0.00168 -0.00095 -0.00374 -0.00464 1.89952 A2 1.88758 0.00093 0.00027 0.00209 0.00235 1.88993 A3 1.94910 0.00388 0.00443 0.00642 0.01088 1.95999 A4 1.87979 0.00016 -0.00094 0.00099 0.00006 1.87984 A5 1.91643 -0.00077 0.00094 -0.00284 -0.00182 1.91461 A6 1.92519 -0.00263 -0.00409 -0.00304 -0.00716 1.91804 A7 2.12127 -0.00010 -0.00150 0.00044 -0.00108 2.12019 A8 2.02011 -0.00128 0.00033 -0.00366 -0.00334 2.01676 A9 2.14160 0.00138 0.00117 0.00343 0.00458 2.14619 A10 2.12852 -0.00175 -0.00026 -0.00623 -0.00668 2.12184 A11 2.11525 0.00012 -0.00049 -0.00104 -0.00172 2.11353 A12 2.03536 0.00151 0.00094 0.00368 0.00442 2.03978 A13 1.96215 0.00044 -0.00058 -0.00205 -0.00264 1.95951 A14 1.90712 -0.00260 0.00096 0.00211 0.00307 1.91019 A15 1.91123 0.00034 -0.00111 -0.00146 -0.00257 1.90865 A16 1.88257 0.00202 -0.00004 0.00371 0.00368 1.88624 A17 1.91459 -0.00081 0.00021 -0.00274 -0.00253 1.91206 A18 1.88442 0.00063 0.00062 0.00063 0.00125 1.88567 A19 2.14569 -0.00082 -0.00030 -0.00071 -0.00101 2.14468 A20 1.99364 0.00123 0.00019 0.00212 0.00230 1.99594 A21 2.14007 -0.00037 0.00018 -0.00109 -0.00091 2.13916 A22 1.92839 -0.00500 0.00086 -0.00043 0.00043 1.92882 A23 1.90581 -0.00086 0.00035 -0.00166 -0.00131 1.90450 A24 1.90810 0.00263 -0.00012 -0.00040 -0.00052 1.90758 A25 1.93984 0.00215 -0.00037 0.00530 0.00493 1.94477 A26 1.89705 0.00204 -0.00090 0.00115 0.00026 1.89731 A27 1.88388 -0.00081 0.00014 -0.00410 -0.00396 1.87992 A28 2.07768 -0.00703 0.00006 -0.00197 -0.00191 2.07577 A29 2.13681 -0.00062 -0.00008 -0.00165 -0.00190 2.13491 A30 2.07149 0.00028 0.00014 -0.00020 -0.00023 2.07126 A31 2.07336 0.00027 0.00001 -0.00016 -0.00033 2.07304 A32 1.91095 -0.00045 0.00032 -0.00162 -0.00130 1.90965 A33 1.91057 -0.00057 0.00019 -0.00212 -0.00192 1.90865 A34 1.93734 0.00312 0.00177 0.00717 0.00895 1.94629 A35 1.90616 -0.00003 -0.00127 0.00017 -0.00110 1.90506 A36 1.90222 -0.00106 -0.00065 -0.00165 -0.00229 1.89993 A37 1.89629 -0.00105 -0.00047 -0.00203 -0.00248 1.89381 A38 1.98360 -0.00243 -0.00086 -0.00593 -0.00676 1.97684 A39 1.88401 0.00138 0.00181 0.00131 0.00314 1.88715 A40 1.87648 0.00418 0.00457 0.00822 0.01285 1.88934 A41 1.89730 -0.00022 -0.00256 0.00029 -0.00228 1.89503 A42 1.91272 -0.00045 0.00033 -0.00085 -0.00045 1.91227 A43 1.90859 -0.00250 -0.00365 -0.00301 -0.00661 1.90198 A44 2.11378 -0.00195 0.00086 -0.00420 -0.00334 2.11043 A45 1.99926 0.00216 -0.00081 0.00430 0.00349 2.00275 A46 2.17005 -0.00021 -0.00005 -0.00004 -0.00009 2.16996 A47 2.17219 0.00134 0.00147 0.00169 0.00313 2.17532 A48 2.07951 -0.00225 -0.00242 -0.00459 -0.00703 2.07248 A49 2.03034 0.00084 0.00099 0.00207 0.00303 2.03337 A50 1.96648 -0.00393 0.00298 -0.01780 -0.01481 1.95167 A51 1.92771 0.00458 0.00210 0.00795 0.00992 1.93763 A52 1.86492 -0.00046 0.00503 -0.00940 -0.00447 1.86045 A53 1.95829 -0.00091 -0.00247 0.00174 -0.00048 1.95780 A54 1.83817 0.00162 -0.00141 0.00732 0.00642 1.84459 A55 1.90275 -0.00102 -0.00720 0.01050 0.00346 1.90621 A56 1.68809 0.00044 0.00058 0.00199 0.00258 1.69068 A57 1.85410 -0.00068 0.00220 0.00401 0.00624 1.86035 A58 1.89299 0.00132 0.00230 0.00011 0.00240 1.89539 A59 1.85904 0.00669 0.00369 0.01202 0.01574 1.87479 A60 1.94323 -0.00087 -0.00217 -0.00168 -0.00384 1.93940 A61 2.16504 -0.00556 -0.00524 -0.01284 -0.01807 2.14697 A62 2.01554 0.00190 0.00035 0.00462 0.00497 2.02051 A63 1.92395 -0.00377 -0.00190 -0.00932 -0.01121 1.91274 A64 1.84744 0.00338 0.00156 0.01151 0.01310 1.86054 A65 1.87699 0.00227 0.00130 0.00674 0.00804 1.88504 A66 1.94038 -0.00406 -0.00258 -0.01087 -0.01348 1.92691 A67 1.85344 0.00000 0.00134 -0.00377 -0.00241 1.85103 A68 2.14897 -0.00107 -0.00091 -0.00143 -0.00234 2.14663 A69 2.08393 0.00033 0.00051 0.00016 0.00068 2.08460 A70 2.04995 0.00073 0.00042 0.00116 0.00158 2.05152 A71 2.11302 -0.00028 -0.00016 -0.00056 -0.00073 2.11229 A72 2.09709 -0.00014 -0.00009 -0.00035 -0.00044 2.09666 A73 2.07294 0.00042 0.00026 0.00083 0.00108 2.07402 A74 2.12426 -0.00049 -0.00035 -0.00075 -0.00110 2.12316 A75 2.07951 0.00019 -0.00013 0.00054 0.00041 2.07992 A76 2.07940 0.00030 0.00048 0.00022 0.00070 2.08009 A77 2.10630 -0.00015 -0.00019 -0.00015 -0.00035 2.10596 A78 2.08304 0.00000 0.00029 -0.00036 -0.00007 2.08297 A79 2.09383 0.00015 -0.00009 0.00051 0.00042 2.09425 A80 2.09603 -0.00015 0.00000 -0.00022 -0.00023 2.09581 A81 2.08829 0.00020 0.00039 0.00007 0.00045 2.08874 A82 2.09885 -0.00005 -0.00038 0.00016 -0.00022 2.09863 A83 2.07679 0.00033 0.00030 0.00053 0.00083 2.07761 A84 2.10216 -0.00010 -0.00003 -0.00019 -0.00023 2.10193 A85 2.10423 -0.00023 -0.00026 -0.00034 -0.00060 2.10363 D1 1.00623 -0.00032 -0.00187 0.00154 -0.00030 1.00593 D2 -2.15687 0.00012 -0.00151 0.01227 0.01078 -2.14609 D3 -1.03378 -0.00012 -0.00040 0.00124 0.00086 -1.03293 D4 2.08630 0.00033 -0.00004 0.01197 0.01193 2.09824 D5 3.12791 0.00009 0.00175 -0.00040 0.00132 3.12923 D6 -0.03519 0.00054 0.00211 0.01033 0.01240 -0.02279 D7 -3.13034 0.00062 -0.00084 0.01591 0.01501 -3.11534 D8 -0.08873 -0.00076 0.00277 -0.02803 -0.02521 -0.11394 D9 -0.01054 0.00105 -0.00050 0.02674 0.02619 0.01565 D10 3.03108 -0.00033 0.00311 -0.01720 -0.01402 3.01705 D11 -1.01090 -0.00038 0.00404 -0.03440 -0.03039 -1.04129 D12 -3.10044 -0.00145 0.00381 -0.03918 -0.03540 -3.13583 D13 1.12203 -0.00088 0.00316 -0.04032 -0.03720 1.08483 D14 2.22635 0.00101 0.00061 0.00786 0.00850 2.23485 D15 0.13681 -0.00006 0.00038 0.00308 0.00350 0.14030 D16 -1.92391 0.00051 -0.00027 0.00194 0.00169 -1.92222 D17 -0.75921 0.00026 0.00143 -0.03940 -0.03796 -0.79717 D18 2.47373 -0.00013 0.00052 -0.04322 -0.04270 2.43103 D19 1.34455 -0.00136 0.00225 -0.03556 -0.03331 1.31124 D20 -1.70570 -0.00174 0.00133 -0.03938 -0.03804 -1.74374 D21 -2.89023 0.00010 0.00308 -0.03419 -0.03111 -2.92134 D22 0.34271 -0.00029 0.00217 -0.03801 -0.03585 0.30686 D23 -1.21921 0.00221 -0.00319 0.07857 0.07539 -1.14382 D24 0.91946 0.00107 -0.00284 0.08381 0.08097 1.00043 D25 2.97693 0.00112 -0.00253 0.07766 0.07514 3.05207 D26 2.92605 0.00199 -0.00304 0.07749 0.07446 3.00050 D27 -1.21847 0.00085 -0.00269 0.08273 0.08003 -1.13844 D28 0.83900 0.00090 -0.00238 0.07659 0.07420 0.91320 D29 0.85822 0.00152 -0.00361 0.07837 0.07476 0.93298 D30 2.99689 0.00038 -0.00326 0.08361 0.08034 3.07723 D31 -1.22882 0.00042 -0.00295 0.07746 0.07451 -1.15432 D32 3.08575 0.00008 0.00129 0.00385 0.00514 3.09089 D33 -0.11586 -0.00134 0.00381 -0.03553 -0.03172 -0.14758 D34 0.03517 -0.00028 0.00040 0.00003 0.00043 0.03560 D35 3.11674 -0.00169 0.00292 -0.03935 -0.03643 3.08031 D36 1.95799 -0.00329 0.00063 -0.00354 -0.00292 1.95507 D37 -0.16064 -0.00025 -0.00016 -0.00472 -0.00489 -0.16553 D38 -2.23150 -0.00181 0.00043 -0.00357 -0.00313 -2.23463 D39 -2.95748 -0.00216 -0.00204 -0.00188 -0.00391 -2.96140 D40 -1.04781 0.00496 0.00277 0.01254 0.01529 -1.03252 D41 1.31526 -0.00177 -0.00059 -0.00093 -0.00151 1.31375 D42 -2.67139 -0.00043 0.00199 -0.02106 -0.01908 -2.69047 D43 -0.58232 -0.00108 0.00074 -0.02313 -0.02237 -0.60469 D44 1.51093 -0.00080 0.00143 -0.02250 -0.02107 1.48986 D45 0.53028 0.00099 -0.00053 0.01836 0.01782 0.54810 D46 2.61935 0.00033 -0.00178 0.01630 0.01452 2.63387 D47 -1.57059 0.00062 -0.00109 0.01692 0.01583 -1.55476 D48 -2.66497 -0.00043 -0.00150 0.00172 0.00024 -2.66473 D49 0.49094 -0.00070 -0.00267 -0.00233 -0.00497 0.48597 D50 1.51234 0.00042 0.00103 0.00420 0.00521 1.51755 D51 -1.61493 0.00015 -0.00014 0.00016 0.00000 -1.61493 D52 -0.54492 0.00040 0.00175 0.00266 0.00440 -0.54052 D53 2.61100 0.00013 0.00058 -0.00138 -0.00081 2.61019 D54 3.01927 -0.00104 0.00383 -0.01910 -0.01522 3.00405 D55 -0.06883 0.00052 0.00197 0.00004 0.00197 -0.06686 D56 -0.10747 -0.00131 0.00262 -0.02326 -0.02060 -0.12807 D57 3.08762 0.00026 0.00077 -0.00412 -0.00341 3.08421 D58 -1.84157 -0.00084 0.00009 -0.00539 -0.00529 -1.84686 D59 2.23627 -0.00024 -0.00082 -0.00029 -0.00104 2.23523 D60 0.16896 -0.00125 0.00369 -0.01169 -0.00799 0.16097 D61 1.24789 -0.00245 0.00186 -0.02423 -0.02241 1.22548 D62 -0.95745 -0.00185 0.00096 -0.01912 -0.01816 -0.97562 D63 -3.02477 -0.00286 0.00547 -0.03053 -0.02511 -3.04987 D64 -1.14486 -0.00127 0.00172 0.00330 0.00497 -1.13988 D65 -3.05038 -0.00222 -0.00189 -0.00443 -0.00635 -3.05674 D66 0.82477 0.00015 0.00388 0.00388 0.00773 0.83250 D67 1.04399 0.00103 0.00494 0.00119 0.00615 1.05014 D68 -0.86154 0.00008 0.00133 -0.00654 -0.00518 -0.86672 D69 3.01362 0.00245 0.00710 0.00177 0.00891 3.02253 D70 3.11174 0.00031 -0.00521 0.01925 0.01403 3.12577 D71 1.20621 -0.00064 -0.00883 0.01152 0.00270 1.20891 D72 -1.20182 0.00173 -0.00305 0.01982 0.01679 -1.18503 D73 -1.00297 -0.00199 -0.00179 0.01506 0.01326 -0.98972 D74 1.12826 -0.00057 -0.00133 0.02002 0.01865 1.14691 D75 3.12551 -0.00057 0.00012 0.01729 0.01735 -3.14033 D76 3.07030 0.00031 -0.00549 0.03107 0.02548 3.09578 D77 -1.08166 0.00173 -0.00502 0.03603 0.03088 -1.05078 D78 0.91559 0.00173 -0.00358 0.03330 0.02958 0.94517 D79 1.04110 -0.00050 0.00101 0.01450 0.01569 1.05679 D80 -3.11085 0.00091 0.00147 0.01945 0.02108 -3.08977 D81 -1.11360 0.00091 0.00292 0.01672 0.01978 -1.09382 D82 -0.67491 -0.00143 -0.00003 -0.00274 -0.00275 -0.67766 D83 2.49532 -0.00141 -0.00101 0.00183 0.00084 2.49616 D84 -2.83106 0.00040 0.00119 0.00097 0.00216 -2.82890 D85 0.33917 0.00043 0.00021 0.00554 0.00574 0.34492 D86 1.43002 0.00127 0.00028 0.00741 0.00767 1.43768 D87 -1.68294 0.00129 -0.00070 0.01199 0.01126 -1.67168 D88 -3.11098 0.00004 -0.00099 0.00433 0.00333 -3.10765 D89 0.04823 0.00027 -0.00170 0.01014 0.00842 0.05666 D90 0.00250 0.00001 -0.00003 -0.00017 -0.00020 0.00230 D91 -3.12147 0.00023 -0.00074 0.00563 0.00489 -3.11659 D92 3.10819 -0.00006 0.00111 -0.00444 -0.00334 3.10484 D93 -0.02681 -0.00012 0.00098 -0.00535 -0.00438 -0.03119 D94 -0.00638 0.00000 0.00019 -0.00008 0.00012 -0.00627 D95 -3.14138 -0.00007 0.00007 -0.00099 -0.00092 3.14089 D96 0.00144 0.00003 -0.00014 0.00099 0.00085 0.00229 D97 -3.13434 0.00003 -0.00032 0.00128 0.00097 -3.13337 D98 3.12565 -0.00020 0.00056 -0.00474 -0.00419 3.12146 D99 -0.01013 -0.00020 0.00038 -0.00445 -0.00407 -0.01420 D100 0.00634 -0.00004 -0.00019 -0.00048 -0.00068 0.00566 D101 -3.13972 -0.00001 -0.00008 0.00003 -0.00005 -3.13977 D102 3.14133 0.00002 -0.00006 0.00043 0.00036 -3.14149 D103 -0.00472 0.00006 0.00005 0.00094 0.00099 -0.00374 D104 -0.00162 -0.00008 0.00014 -0.00153 -0.00139 -0.00301 D105 -3.13857 -0.00004 -0.00003 -0.00069 -0.00071 -3.13928 D106 3.13412 -0.00008 0.00032 -0.00183 -0.00151 3.13262 D107 -0.00283 -0.00004 0.00015 -0.00098 -0.00083 -0.00366 D108 -0.00219 0.00008 0.00002 0.00127 0.00129 -0.00089 D109 3.13476 0.00004 0.00019 0.00043 0.00062 3.13538 D110 -3.13929 0.00004 -0.00010 0.00076 0.00066 -3.13863 D111 -0.00235 0.00000 0.00007 -0.00009 -0.00001 -0.00236 Item Value Threshold Converged? Maximum Force 0.009552 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.353463 0.001800 NO RMS Displacement 0.089685 0.001200 NO Predicted change in Energy=-2.177764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083155 -4.095053 -1.532185 2 6 0 0.174675 -3.647930 -0.817301 3 8 0 1.244840 -4.170529 -1.034390 4 7 0 0.019074 -2.640644 0.048118 5 6 0 1.130793 -2.093718 0.772307 6 6 0 1.826937 -3.141353 1.644358 7 8 0 1.226868 -3.909410 2.343804 8 6 0 0.639238 -0.965044 1.685881 9 8 0 0.157758 0.105599 0.926301 10 1 0 -0.858974 -2.156822 0.129736 11 7 0 3.178994 -3.060618 1.642533 12 6 0 4.003780 -3.923126 2.451373 13 1 0 3.618094 -2.442103 1.003076 14 6 0 -0.256026 5.081716 0.680605 15 6 0 -1.246644 4.040498 0.191577 16 8 0 -2.418570 4.297768 0.098154 17 7 0 -0.706459 2.844446 -0.104547 18 6 0 -1.463120 1.661756 -0.429118 19 15 0 -1.465308 0.446802 0.958765 20 8 0 -2.165511 -0.774435 0.480099 21 8 0 -1.781039 1.102193 2.235786 22 6 0 -0.972444 1.037009 -1.747188 23 6 0 -0.996572 1.951277 -2.960846 24 6 0 -2.020982 2.864346 -3.202742 25 6 0 0.022436 1.862333 -3.904642 26 6 0 -2.022199 3.650175 -4.343057 27 6 0 0.023337 2.643288 -5.049703 28 6 0 -1.002062 3.544587 -5.275308 29 1 0 0.278658 2.737488 -0.044468 30 1 0 -1.237033 -5.150261 -1.342178 31 1 0 1.845109 -1.671793 0.070753 32 1 0 -0.122535 -1.352847 2.350124 33 1 0 1.463269 -0.614654 2.297756 34 1 0 4.945956 -3.430017 2.658322 35 1 0 3.499834 -4.129130 3.383145 36 1 0 0.746724 4.931631 0.297779 37 1 0 0.043899 0.672114 -1.621513 38 1 0 -2.816783 2.983672 -2.490142 39 1 0 0.828726 1.164779 -3.743393 40 1 0 -2.824100 4.353031 -4.499256 41 1 0 0.828139 2.547196 -5.760762 42 1 0 -1.005611 4.159525 -6.160453 43 1 0 -1.586013 0.160923 -1.921864 44 1 0 -2.489663 1.974609 -0.544733 45 1 0 4.204005 -4.868283 1.950641 46 1 0 -0.930010 -3.970051 -2.604460 47 1 0 -1.956441 -3.535832 -1.216631 48 1 0 -0.223060 5.033585 1.767550 49 1 0 -0.615829 6.058908 0.382038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514304 0.000000 3 O 2.381818 1.210574 0.000000 4 N 2.414036 1.337081 2.239391 0.000000 5 C 3.770622 2.420039 2.755050 1.435095 0.000000 6 C 4.412324 3.007716 2.928093 2.463141 1.530565 7 O 4.515967 3.341866 3.388318 2.887682 2.403242 8 C 4.808279 3.698596 4.247559 2.423738 1.533020 9 O 5.022897 4.138769 4.828180 2.886571 2.409877 10 H 2.563002 2.046635 3.136278 1.005840 2.091901 11 N 5.414314 3.927040 3.484073 3.564215 2.426379 12 C 6.463373 5.042024 4.452359 4.826829 3.797374 13 H 5.591201 4.077367 3.573662 3.728848 2.522160 14 C 9.475953 8.867691 9.528790 7.753100 7.308798 15 C 8.317769 7.883521 8.667840 6.801491 6.604397 16 O 8.653369 8.408157 9.295982 7.354330 7.341904 17 N 7.094836 6.590551 7.340439 5.534972 5.341332 18 C 5.873839 5.570083 6.458711 4.575511 4.719681 19 P 5.194163 4.755080 5.712908 3.544713 3.637135 20 O 4.030793 3.926410 5.045555 2.905470 3.562515 21 O 6.457245 5.975770 6.903013 4.694159 4.564470 22 C 5.137756 4.912151 5.704637 4.210862 4.535737 23 C 6.213427 6.108824 6.797917 5.583112 5.901195 24 C 7.218277 7.274681 8.053373 6.710800 7.093455 25 C 6.507022 6.318057 6.791763 5.991754 6.225162 26 C 8.292850 8.397592 9.098584 7.938741 8.312678 27 C 7.681308 7.583901 8.002682 7.342188 7.586928 28 C 8.507740 8.543467 9.086087 8.224273 8.538922 29 H 7.124006 6.432857 7.045151 5.385189 4.973310 30 H 1.083164 2.127303 2.685945 3.131917 4.406824 31 H 4.125085 2.735709 2.797382 2.067266 1.086484 32 H 4.849207 3.922795 4.611288 2.641535 2.146911 33 H 5.767660 4.534845 4.878028 3.354282 2.150620 34 H 7.372435 5.906993 5.280411 5.631203 4.460742 35 H 6.720522 5.378845 4.959972 5.045165 4.070839 36 H 9.390328 8.670612 9.212606 7.611252 7.051824 37 H 4.899399 4.396208 5.023760 3.709805 3.815959 38 H 7.350612 7.464942 8.354555 6.791007 7.211575 39 H 6.017521 5.670270 5.998113 5.432526 5.576791 40 H 9.121652 9.304022 10.060450 8.813270 9.219063 41 H 8.102677 7.952635 8.224358 7.830156 8.019393 42 H 9.463875 9.534081 10.036476 9.264913 9.577600 43 H 4.303260 4.339060 5.250030 3.782315 4.441058 44 H 6.308259 6.227836 7.207565 5.286378 5.602998 45 H 6.378246 5.038478 4.260742 5.108387 4.304801 46 H 1.090345 2.125566 2.689849 3.115164 4.378366 47 H 1.083943 2.171102 3.268677 2.510698 3.945450 48 H 9.744744 9.066882 9.732487 7.868219 7.322696 49 H 10.343383 9.812544 10.493319 8.729078 8.346755 6 7 8 9 10 6 C 0.000000 7 O 1.199674 0.000000 8 C 2.479652 3.073672 0.000000 9 O 3.720815 4.390058 1.398235 0.000000 10 H 3.236897 3.510612 2.467096 2.605150 0.000000 11 N 1.354466 2.241210 3.292972 4.434612 4.405744 12 C 2.449711 2.779028 4.544928 5.774803 5.670644 13 H 2.026927 3.109421 3.394334 4.297744 4.570366 14 C 8.537355 9.263128 6.194787 4.999332 7.284465 15 C 7.945846 8.599499 5.553823 4.242122 6.209741 16 O 8.703770 9.256885 6.290331 4.989747 6.640412 17 N 6.731015 7.439539 4.419134 3.051361 5.009075 18 C 6.180100 6.779603 3.974067 2.624125 3.906257 19 P 4.917701 5.304972 2.636498 1.658860 2.798891 20 O 4.785128 4.980933 3.058899 2.524111 1.934111 21 O 5.601336 5.845967 3.230109 2.543007 3.988336 22 C 6.066122 6.785296 4.288554 3.048347 3.706248 23 C 7.423948 8.211617 5.724760 4.455212 5.142675 24 C 8.623764 9.337906 6.755712 5.422785 6.137411 25 C 7.686645 8.591085 6.295113 5.142221 5.762525 26 C 9.838183 10.602729 8.045594 6.714340 7.421602 27 C 9.029147 9.952401 7.665995 6.493886 7.116608 28 C 10.029298 10.889493 8.455104 7.185525 7.857547 29 H 6.309523 7.126303 4.102788 2.807819 5.027805 30 H 4.726841 4.604019 5.495960 5.891987 3.357103 31 H 2.153177 3.248986 2.135944 2.595812 2.747871 32 H 2.738120 2.890837 1.082547 2.057402 2.473629 33 H 2.635032 3.303546 1.084524 2.025837 3.531488 34 H 3.292374 3.763025 5.056634 6.198977 6.458482 35 H 2.607233 2.508960 4.590768 5.927772 5.785661 36 H 8.255496 9.087396 6.058808 4.902296 7.269984 37 H 5.328009 6.173615 3.738124 2.612520 3.447453 38 H 8.727781 9.339846 6.706386 5.366869 6.092738 39 H 6.969008 7.934726 5.835158 4.835091 5.374244 40 H 10.749044 11.467595 8.861859 7.507917 8.226024 41 H 9.391112 10.369703 8.235533 7.150358 7.724772 42 H 11.056275 11.933736 9.514814 8.246807 8.915392 43 H 5.938956 6.532674 4.385815 3.340036 3.179558 44 H 7.042601 7.535113 4.838101 3.558929 4.492525 45 H 2.954072 3.152358 5.292724 6.493141 6.025070 46 H 5.132246 5.398251 5.468055 5.500948 3.281565 47 H 4.759708 4.790586 4.665948 4.724617 2.217838 48 H 8.428955 9.078078 6.060840 5.013758 7.401944 49 H 9.602363 10.325280 7.253351 6.027980 8.223199 11 12 13 14 15 11 N 0.000000 12 C 1.441671 0.000000 13 H 0.992106 2.107070 0.000000 14 C 8.889447 10.117744 8.468804 0.000000 15 C 8.492196 9.802701 8.145448 1.518094 0.000000 16 O 9.373562 10.694265 9.093187 2.372851 1.203464 17 N 7.281402 8.632445 6.919262 2.413448 1.345374 18 C 6.938427 8.329173 6.686671 3.792715 2.467902 19 P 5.859955 7.157868 5.847111 4.798142 3.681174 20 O 5.928036 7.201411 6.041913 6.162860 4.910310 21 O 6.502528 7.665796 6.575123 4.536613 3.619117 22 C 6.746494 8.184965 6.382884 4.771488 3.585379 23 C 7.984080 9.423601 7.503973 4.858830 3.790138 24 C 9.253196 10.692828 8.811725 4.807514 3.674824 25 C 8.060425 9.472146 7.452692 5.609497 4.809779 26 C 10.388187 11.825040 9.874710 5.514151 4.617005 27 C 9.342308 10.734424 8.684447 6.233812 5.571002 28 C 10.438701 11.854399 9.828754 6.196147 5.494777 29 H 6.698951 8.029292 6.251187 2.511379 2.019926 30 H 5.725068 6.585060 6.033788 10.476039 9.317862 31 H 2.485674 3.923737 2.146178 7.099054 6.496446 32 H 3.783815 4.862412 4.122295 6.648964 5.917020 33 H 3.058720 4.174180 3.107899 6.166019 5.783604 34 H 2.071338 1.083366 2.340733 10.169640 10.012079 35 H 2.067459 1.079166 2.919721 10.307758 9.972862 36 H 8.461699 9.677453 7.944442 1.083784 2.186073 37 H 5.866524 7.306524 5.418642 4.983402 4.037178 38 H 9.463709 10.892314 9.113136 4.583984 3.282352 39 H 7.237813 8.622231 6.581728 6.007566 5.297255 40 H 11.345523 12.783816 10.860542 5.827259 4.958825 41 H 9.580337 10.926524 8.855871 7.006456 6.478041 42 H 11.424883 12.829138 10.783148 6.943514 6.357715 43 H 6.766723 8.188433 6.512584 5.723278 4.430904 44 H 7.891217 9.269559 7.694657 4.018047 2.520941 45 H 2.100769 1.088184 2.669741 10.977583 10.591046 46 H 5.978957 7.064413 6.002849 9.652999 8.490404 47 H 5.896892 7.009171 6.099080 8.986270 7.738710 48 H 8.780986 9.927560 8.439478 1.088509 2.125473 49 H 9.957674 11.192137 9.517299 1.083284 2.123248 16 17 18 19 20 16 O 0.000000 17 N 2.254896 0.000000 18 C 2.852974 1.441054 0.000000 19 P 4.059470 2.730418 1.844543 0.000000 20 O 5.092855 3.945497 2.693521 1.486885 0.000000 21 O 3.897129 3.109233 2.741514 1.469696 2.598459 22 C 4.016108 2.456796 1.538954 2.813084 3.108946 23 C 4.109207 3.006719 2.590586 4.224513 4.542690 24 C 3.620593 3.365588 3.074154 4.844733 5.179280 25 C 5.283203 3.992061 3.785019 5.279189 5.564676 26 C 4.505646 4.510580 4.425527 6.219408 6.546797 27 C 5.933014 5.002763 4.952046 6.568280 6.859344 28 C 5.607841 5.226313 5.219500 6.976714 7.289189 29 H 3.119272 0.992726 2.083014 3.048793 4.310770 30 H 9.629945 8.107316 6.876654 6.055870 4.830178 31 H 7.335896 5.190149 4.723007 4.029376 4.130120 32 H 6.501738 4.897310 4.313837 2.641526 2.829365 33 H 6.636175 4.737527 4.602352 3.390598 4.061706 34 H 10.977676 8.885501 8.748411 7.682612 7.897451 35 H 10.808852 8.859326 8.526348 7.174218 7.195678 36 H 3.234303 2.574869 4.012963 5.044173 6.408865 37 H 4.708119 2.753770 2.161551 2.997718 3.375023 38 H 2.929966 3.188090 2.797800 4.489672 4.834238 39 H 5.926048 4.291768 4.060044 5.280945 5.528463 40 H 4.615592 5.106241 5.065693 6.847988 7.177648 41 H 6.923332 5.868229 5.870289 7.404296 7.677469 42 H 6.417611 6.204266 6.268681 8.042319 8.353817 43 H 4.678367 3.358206 2.120352 2.897296 2.641996 44 H 2.411520 2.032288 1.079368 2.375711 2.951711 45 H 11.458913 9.371373 8.967773 7.834223 7.713159 46 H 8.824781 7.262018 6.060822 5.700149 4.610090 47 H 7.956602 6.595993 5.280005 4.564530 3.247755 48 H 2.854570 2.920745 4.210977 4.820362 6.258094 49 H 2.536154 3.252345 4.550915 5.705257 7.007547 21 22 23 24 25 21 O 0.000000 22 C 4.064746 0.000000 23 C 5.323657 1.519683 0.000000 24 C 5.721919 2.560710 1.393422 0.000000 25 C 6.444780 2.515066 1.391776 2.381649 0.000000 26 C 7.059146 3.830034 2.418402 1.384863 2.751203 27 C 7.662187 3.805039 2.425370 2.763942 1.386022 28 C 7.936538 4.328563 2.809876 2.407583 2.399645 29 H 3.480819 2.712221 3.278659 3.908854 3.966420 30 H 7.224330 6.206154 7.287644 8.264999 7.571589 31 H 5.052852 4.310583 5.512929 6.799926 5.622806 32 H 2.964950 4.818892 6.315662 7.226559 7.034238 33 H 3.671095 5.002226 6.347261 7.382340 6.832365 34 H 8.122310 8.624981 9.790149 11.068393 9.763325 35 H 7.521355 8.544622 9.870929 11.079803 10.054937 36 H 4.980969 4.722872 4.747656 4.918081 5.254096 37 H 4.288838 1.087151 2.124300 3.401456 2.574832 38 H 5.191063 2.782636 2.144894 1.074866 3.364428 39 H 6.524215 2.691724 2.136042 3.361796 1.078280 40 H 7.550942 4.690257 3.387475 2.131227 3.828826 41 H 8.534672 4.650972 3.394734 3.842075 2.136206 42 H 8.969136 5.406303 3.887663 3.384748 3.379742 43 H 4.267327 1.083745 2.152276 3.022970 3.068112 44 H 2.999091 2.151033 2.840329 2.841884 4.196693 45 H 8.458643 8.679979 9.883072 11.184873 9.852464 46 H 7.062569 5.080094 5.932416 6.946736 6.050977 47 H 5.784567 4.707505 5.837122 6.701573 6.346774 48 H 4.254690 5.374716 5.697075 5.713311 6.503142 49 H 5.418775 5.466283 5.309659 5.003032 6.032765 26 27 28 29 30 26 C 0.000000 27 C 2.386920 0.000000 28 C 1.385973 1.383720 0.000000 29 H 4.960323 5.012628 5.445488 0.000000 30 H 9.331100 8.722023 9.545947 8.136213 0.000000 31 H 7.922192 6.939585 7.993583 4.680684 4.857542 32 H 8.569576 8.411172 9.105254 4.756666 5.412537 33 H 8.627726 8.165339 8.984901 4.257485 6.411902 34 H 12.153337 10.978655 12.122974 8.193098 7.562579 35 H 12.276181 11.360660 12.414580 8.323157 6.768257 36 H 5.553955 5.861346 6.003453 2.269468 10.405254 37 H 4.532594 3.954546 4.763964 2.609206 5.968155 38 H 2.123413 3.838424 3.371200 3.952681 8.365064 39 H 3.829434 2.130982 3.370761 4.056850 7.064908 40 H 1.077706 3.366617 2.139080 5.664117 10.138959 41 H 3.369106 1.078214 2.140114 5.745795 9.112610 42 H 2.143785 2.142773 1.077795 6.409119 10.485297 43 H 4.269345 4.305289 4.799559 3.693278 5.354111 44 H 4.177716 5.201640 5.201551 2.914765 7.277965 45 H 12.285779 11.086320 12.251279 8.788433 6.366087 46 H 7.891985 7.115078 7.975487 7.280488 1.755140 47 H 7.836935 7.536145 8.216813 6.761965 1.771918 48 H 6.518453 7.228358 7.240566 2.967691 10.696227 49 H 5.486929 6.448163 6.202947 3.466100 11.358006 31 32 33 34 35 31 H 0.000000 32 H 3.028016 0.000000 33 H 2.494572 1.749984 0.000000 34 H 4.404784 5.486275 4.492814 0.000000 35 H 4.443935 4.679362 4.204426 1.762214 0.000000 36 H 6.698000 6.668013 5.939245 9.650019 9.959743 37 H 3.406174 4.461174 4.362460 7.692505 7.748679 38 H 7.068577 7.035094 7.361439 11.309386 11.179763 39 H 4.860749 6.661403 6.329654 8.890765 9.270805 40 H 8.887350 9.315015 9.447688 13.121758 13.193613 41 H 7.269158 9.049894 8.679885 11.115956 11.632812 42 H 8.997711 10.178211 10.021450 13.068783 13.419430 43 H 4.370580 4.762683 5.263539 8.748690 8.509613 44 H 5.697835 5.005543 5.514500 9.734371 9.410522 45 H 4.394988 5.588991 5.072029 1.766328 1.759055 46 H 4.487765 5.661243 6.404545 7.906674 7.449848 47 H 4.425356 4.566221 5.707768 7.916410 7.161066 48 H 7.219317 6.413736 5.918398 9.957146 10.021249 49 H 8.118920 7.684453 7.247694 11.231857 11.390410 36 37 38 39 40 36 H 0.000000 37 H 4.724525 0.000000 38 H 4.926016 3.779063 0.000000 39 H 5.525122 2.315393 4.262481 0.000000 40 H 6.008087 5.482333 2.431406 4.907078 0.000000 41 H 6.511382 4.611328 4.916597 2.445578 4.265125 42 H 6.736141 5.819405 4.258421 4.263270 2.470612 43 H 5.755705 1.734399 3.131397 3.186951 5.074404 44 H 4.464080 3.045470 2.215814 4.679632 4.626769 45 H 10.522502 7.795047 11.430889 8.956136 13.267556 46 H 9.511802 4.844004 7.206056 5.545881 8.743656 47 H 9.016566 4.676761 6.698205 6.019752 8.588516 48 H 1.763831 5.529868 5.390499 6.815013 6.819194 49 H 1.770425 5.785068 4.748757 6.561892 5.622589 41 42 43 44 45 41 H 0.000000 42 H 2.474267 0.000000 43 H 5.124408 5.855879 0.000000 44 H 6.208271 6.205850 2.450006 0.000000 45 H 11.218357 13.207242 8.591479 9.892282 0.000000 46 H 7.451700 8.873601 4.238068 6.481818 6.921985 47 H 8.087412 9.195866 3.781609 5.576803 7.053944 48 H 7.997664 8.014336 6.261968 4.454377 10.848014 49 H 7.221577 6.823766 6.405892 4.588208 12.045531 46 47 48 49 46 H 0.000000 47 H 1.779936 0.000000 48 H 10.033927 9.238227 0.000000 49 H 10.468901 9.818962 1.767823 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712871 2.784651 -2.174918 2 6 0 3.095567 2.051021 -0.906673 3 8 0 3.812090 2.559585 -0.073938 4 7 0 2.580706 0.824385 -0.772255 5 6 0 2.833162 0.027196 0.394043 6 6 0 4.325507 -0.243283 0.599902 7 8 0 5.054167 -0.585481 -0.289578 8 6 0 2.120079 -1.322613 0.253769 9 8 0 0.733110 -1.145623 0.246444 10 1 0 1.905325 0.469754 -1.427855 11 7 0 4.734450 -0.167176 1.888914 12 6 0 6.091222 -0.450991 2.285190 13 1 0 4.099060 0.173162 2.570620 14 6 0 -3.645747 -3.121443 1.630304 15 6 0 -3.343641 -2.310547 0.382991 16 8 0 -4.010670 -2.433524 -0.611128 17 7 0 -2.289784 -1.481346 0.491806 18 6 0 -1.716561 -0.737520 -0.601253 19 15 0 -0.107984 -1.454550 -1.149601 20 8 0 0.450285 -0.551179 -2.190312 21 8 0 -0.209002 -2.910418 -1.323526 22 6 0 -1.597076 0.756025 -0.249932 23 6 0 -2.890037 1.445330 0.153239 24 6 0 -4.113262 1.182465 -0.460150 25 6 0 -2.866292 2.413109 1.153179 26 6 0 -5.259831 1.863660 -0.087059 27 6 0 -4.010131 3.100852 1.526940 28 6 0 -5.216880 2.828410 0.907091 29 1 0 -1.827721 -1.408925 1.367454 30 1 0 3.616043 3.060356 -2.705496 31 1 0 2.430896 0.530974 1.268591 32 1 0 2.461139 -1.811600 -0.649822 33 1 0 2.385380 -1.956956 1.092469 34 1 0 6.104231 -0.774583 3.319018 35 1 0 6.488438 -1.238063 1.662827 36 1 0 -3.333770 -2.631579 2.545341 37 1 0 -0.881666 0.884241 0.558552 38 1 0 -4.183764 0.426942 -1.221433 39 1 0 -1.933655 2.636972 1.645886 40 1 0 -6.193128 1.633318 -0.574246 41 1 0 -3.955053 3.845624 2.304645 42 1 0 -6.111907 3.354808 1.196007 43 1 0 -1.162654 1.243742 -1.114752 44 1 0 -2.388050 -0.852968 -1.438397 45 1 0 6.728440 0.425148 2.182830 46 1 0 2.198217 3.704526 -1.895972 47 1 0 2.078090 2.187803 -2.819712 48 1 0 -3.122861 -4.072805 1.550612 49 1 0 -4.712406 -3.307491 1.663916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2748688 0.1029949 0.0887076 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2639.0824932781 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.72846393 A.U. after 13 cycles Convg = 0.3348D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535941 0.002500845 -0.002776901 2 6 0.000850964 0.000744073 -0.000882617 3 8 0.000160374 -0.000204002 0.000038004 4 7 -0.000972778 -0.000908376 0.001185764 5 6 0.000443586 0.001798723 -0.000064056 6 6 0.001458508 -0.000666442 -0.001616651 7 8 -0.000277045 -0.000136181 -0.000189866 8 6 -0.002466293 0.000484999 0.000728191 9 8 0.003352930 -0.000774325 -0.001554123 10 1 -0.002391483 0.000094256 0.001009962 11 7 -0.000925164 0.003946400 0.004134177 12 6 -0.000700212 -0.002333793 -0.003133516 13 1 0.000007481 -0.002150184 -0.002056755 14 6 -0.002947087 0.001063484 0.001263397 15 6 0.003905061 -0.002208241 -0.000413125 16 8 -0.001394281 0.000556391 -0.000323480 17 7 0.002268456 0.007459756 -0.002248572 18 6 -0.001451486 -0.004501095 -0.003653716 19 15 0.003169693 0.002505653 -0.001400157 20 8 -0.001100215 -0.004117273 0.000275251 21 8 -0.002279836 -0.000432318 0.000242398 22 6 -0.000441052 0.000770101 0.001293318 23 6 -0.000493423 -0.000453885 -0.001285583 24 6 -0.000954172 -0.000227734 0.001061986 25 6 0.000948147 -0.001215452 0.000252562 26 6 -0.000749998 0.000868222 -0.000329774 27 6 0.000938717 -0.000046619 -0.000804580 28 6 -0.000100521 0.000608834 -0.000769834 29 1 0.000825864 -0.000480099 0.005050588 30 1 0.000129286 -0.000320122 0.000409799 31 1 0.001315699 -0.000421193 0.000649618 32 1 0.000779042 -0.000770026 0.000511525 33 1 0.000605226 0.000400404 -0.000440690 34 1 0.000372707 0.000162337 0.000011261 35 1 -0.000131089 -0.000094418 0.000377772 36 1 0.000385769 -0.000635395 -0.000102996 37 1 -0.002068876 0.000298750 0.001521207 38 1 0.000832017 -0.000043640 -0.000213197 39 1 -0.000744900 0.000744043 -0.000028219 40 1 0.000759987 -0.000716492 0.000145105 41 1 -0.000868025 0.000173917 0.000684630 42 1 0.000014370 -0.000675951 0.000857628 43 1 -0.000233490 -0.000177696 -0.002250241 44 1 -0.000819575 -0.000333652 0.001840067 45 1 0.000177060 0.000933764 0.001492773 46 1 -0.001451248 -0.000336095 0.004016322 47 1 0.000457333 -0.001051464 -0.001609638 48 1 0.000184832 0.000838447 -0.002366087 49 1 0.001083198 -0.000521235 0.001461068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459756 RMS 0.001636621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007771005 RMS 0.001219097 Search for a local minimum. Step number 8 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 9.22D-01 RLast= 2.87D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00228 0.00318 0.00353 0.00418 0.00457 Eigenvalues --- 0.00569 0.00741 0.01062 0.01101 0.01232 Eigenvalues --- 0.01251 0.01326 0.01382 0.01422 0.01693 Eigenvalues --- 0.01913 0.01954 0.01978 0.01999 0.02015 Eigenvalues --- 0.02051 0.02080 0.02147 0.02159 0.02448 Eigenvalues --- 0.02524 0.02591 0.03658 0.03748 0.04143 Eigenvalues --- 0.04793 0.04912 0.05242 0.05284 0.05338 Eigenvalues --- 0.05592 0.05904 0.06019 0.06539 0.06909 Eigenvalues --- 0.06923 0.07466 0.07482 0.07520 0.07703 Eigenvalues --- 0.07777 0.09212 0.09775 0.11360 0.12269 Eigenvalues --- 0.13110 0.14256 0.15071 0.15896 0.15952 Eigenvalues --- 0.15982 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16153 0.16180 0.16659 Eigenvalues --- 0.16978 0.17688 0.19324 0.19514 0.20279 Eigenvalues --- 0.21871 0.21986 0.22000 0.22005 0.22016 Eigenvalues --- 0.22262 0.23439 0.24056 0.24569 0.24925 Eigenvalues --- 0.24965 0.24992 0.24999 0.25083 0.25388 Eigenvalues --- 0.25827 0.26185 0.27078 0.29109 0.29375 Eigenvalues --- 0.29531 0.30096 0.30176 0.32668 0.32689 Eigenvalues --- 0.33677 0.33699 0.34830 0.34844 0.34867 Eigenvalues --- 0.34891 0.35191 0.35513 0.38615 0.39262 Eigenvalues --- 0.40234 0.41916 0.42929 0.44750 0.46119 Eigenvalues --- 0.46459 0.47008 0.49973 0.50043 0.50048 Eigenvalues --- 0.50052 0.50056 0.50059 0.50065 0.50066 Eigenvalues --- 0.50082 0.50472 0.51322 0.51863 0.53254 Eigenvalues --- 0.56185 0.56909 0.58729 0.58842 0.58966 Eigenvalues --- 0.74843 0.87325 0.88724 0.90086 0.97148 Eigenvalues --- 1.377611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56880097D-03. Quartic linear search produced a step of 0.68425. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.13524146 RMS(Int)= 0.00614336 Iteration 2 RMS(Cart)= 0.00999239 RMS(Int)= 0.00030337 Iteration 3 RMS(Cart)= 0.00007089 RMS(Int)= 0.00029966 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86162 0.00002 -0.00075 -0.00060 -0.00135 2.86027 R2 2.04688 0.00037 0.00077 0.00212 0.00289 2.04978 R3 2.06045 -0.00419 -0.00296 -0.01247 -0.01543 2.04503 R4 2.04835 -0.00138 -0.00080 -0.00465 -0.00545 2.04290 R5 2.28765 0.00022 -0.00001 0.00090 0.00090 2.28855 R6 2.52672 -0.00040 -0.00045 -0.00176 -0.00221 2.52451 R7 2.71194 0.00118 0.00033 0.00200 0.00234 2.71427 R8 1.90076 0.00221 0.00270 0.00798 0.01068 1.91145 R9 2.89235 -0.00034 -0.00106 -0.00243 -0.00349 2.88886 R10 2.89699 -0.00204 0.00328 0.00300 0.00628 2.90327 R11 2.05316 0.00028 0.00019 0.00127 0.00147 2.05462 R12 2.26706 0.00012 -0.00064 -0.00042 -0.00106 2.26600 R13 2.55957 -0.00117 -0.00120 -0.00351 -0.00472 2.55485 R14 2.64228 -0.00100 0.00150 0.00457 0.00606 2.64835 R15 2.04572 0.00004 0.00023 0.00045 0.00067 2.04639 R16 2.04945 0.00034 0.00044 0.00156 0.00200 2.05145 R17 3.13479 0.00111 0.00324 0.00957 0.01281 3.14760 R18 2.72436 -0.00007 0.00005 -0.00011 -0.00006 2.72430 R19 1.87481 -0.00001 0.00032 0.00026 0.00058 1.87539 R20 2.04726 0.00040 0.00078 0.00225 0.00303 2.05030 R21 2.03933 0.00041 0.00049 0.00193 0.00242 2.04175 R22 2.05637 -0.00147 -0.00102 -0.00498 -0.00600 2.05037 R23 2.86878 -0.00025 -0.00047 -0.00135 -0.00182 2.86696 R24 2.04805 0.00048 0.00100 0.00265 0.00365 2.05171 R25 2.05698 -0.00239 -0.00197 -0.00827 -0.01024 2.04674 R26 2.04711 -0.00123 -0.00048 -0.00387 -0.00435 2.04276 R27 2.27422 0.00150 0.00004 0.00218 0.00222 2.27644 R28 2.54239 -0.00140 -0.00091 -0.00407 -0.00498 2.53741 R29 2.72320 0.00777 0.00124 0.00352 0.00476 2.72796 R30 1.87598 0.00118 0.00223 0.00508 0.00731 1.88329 R31 3.48568 0.00027 0.00202 0.00287 0.00489 3.49057 R32 2.90820 -0.00109 0.00217 -0.00265 -0.00048 2.90772 R33 2.03971 0.00049 0.00095 0.00266 0.00360 2.04331 R34 2.80980 0.00381 0.00585 0.01337 0.01922 2.82902 R35 2.77732 0.00051 0.00087 0.00151 0.00239 2.77971 R36 2.87178 -0.00024 0.00042 -0.00053 -0.00011 2.87167 R37 2.05442 -0.00186 -0.00132 -0.00632 -0.00764 2.04678 R38 2.04798 0.00064 0.00093 0.00327 0.00420 2.05218 R39 2.63319 -0.00031 -0.00036 -0.00123 -0.00159 2.63159 R40 2.63007 -0.00005 0.00003 -0.00012 -0.00009 2.62999 R41 2.61701 0.00013 -0.00057 -0.00023 -0.00080 2.61622 R42 2.03120 -0.00076 -0.00017 -0.00237 -0.00253 2.02867 R43 2.61920 0.00017 -0.00039 0.00005 -0.00033 2.61887 R44 2.03765 -0.00104 -0.00044 -0.00335 -0.00379 2.03386 R45 2.61911 0.00009 -0.00001 0.00022 0.00020 2.61931 R46 2.03657 -0.00105 -0.00046 -0.00339 -0.00386 2.03271 R47 2.61485 0.00020 -0.00002 0.00055 0.00053 2.61538 R48 2.03753 -0.00111 -0.00053 -0.00362 -0.00415 2.03338 R49 2.03674 -0.00109 -0.00051 -0.00353 -0.00404 2.03269 A1 1.89952 -0.00091 -0.00318 -0.00940 -0.01252 1.88700 A2 1.88993 0.00082 0.00161 0.00753 0.00907 1.89901 A3 1.95999 0.00180 0.00745 0.01829 0.02569 1.98568 A4 1.87984 -0.00002 0.00004 -0.00010 -0.00003 1.87981 A5 1.91461 -0.00038 -0.00125 -0.00434 -0.00552 1.90908 A6 1.91804 -0.00136 -0.00490 -0.01252 -0.01756 1.90048 A7 2.12019 0.00005 -0.00074 -0.00089 -0.00168 2.11850 A8 2.01676 -0.00016 -0.00229 -0.00405 -0.00640 2.01037 A9 2.14619 0.00012 0.00314 0.00503 0.00811 2.15429 A10 2.12184 -0.00086 -0.00457 -0.01227 -0.01738 2.10445 A11 2.11353 0.00009 -0.00118 -0.00103 -0.00272 2.11081 A12 2.03978 0.00074 0.00302 0.01044 0.01288 2.05266 A13 1.95951 0.00005 -0.00181 -0.01305 -0.01487 1.94464 A14 1.91019 -0.00341 0.00210 -0.00243 -0.00030 1.90989 A15 1.90865 0.00151 -0.00176 0.01256 0.01073 1.91938 A16 1.88624 0.00252 0.00251 0.00829 0.01081 1.89705 A17 1.91206 -0.00101 -0.00173 -0.00692 -0.00866 1.90340 A18 1.88567 0.00035 0.00085 0.00196 0.00281 1.88848 A19 2.14468 -0.00088 -0.00069 -0.00417 -0.00488 2.13980 A20 1.99594 0.00106 0.00158 0.00659 0.00814 2.00408 A21 2.13916 -0.00017 -0.00062 -0.00183 -0.00247 2.13669 A22 1.92882 -0.00506 0.00029 -0.00392 -0.00371 1.92511 A23 1.90450 -0.00084 -0.00090 -0.00029 -0.00127 1.90324 A24 1.90758 0.00258 -0.00035 -0.00529 -0.00574 1.90184 A25 1.94477 0.00276 0.00337 0.02441 0.02779 1.97256 A26 1.89731 0.00103 0.00018 -0.01381 -0.01369 1.88362 A27 1.87992 -0.00030 -0.00271 -0.00154 -0.00422 1.87570 A28 2.07577 -0.00237 -0.00131 0.01398 0.01267 2.08844 A29 2.13491 -0.00050 -0.00130 -0.00533 -0.00907 2.12584 A30 2.07126 0.00018 -0.00015 -0.00181 -0.00444 2.06682 A31 2.07304 0.00019 -0.00022 -0.00129 -0.00399 2.06905 A32 1.90965 -0.00029 -0.00089 -0.00319 -0.00410 1.90555 A33 1.90865 -0.00018 -0.00132 -0.00292 -0.00426 1.90439 A34 1.94629 0.00151 0.00613 0.01657 0.02268 1.96898 A35 1.90506 -0.00004 -0.00075 -0.00181 -0.00259 1.90246 A36 1.89993 -0.00047 -0.00157 -0.00404 -0.00563 1.89430 A37 1.89381 -0.00055 -0.00170 -0.00491 -0.00662 1.88719 A38 1.97684 -0.00109 -0.00462 -0.01179 -0.01638 1.96046 A39 1.88715 0.00076 0.00215 0.00590 0.00796 1.89511 A40 1.88934 0.00194 0.00879 0.02205 0.03080 1.92013 A41 1.89503 -0.00023 -0.00156 -0.00433 -0.00590 1.88912 A42 1.91227 -0.00014 -0.00031 0.00009 -0.00014 1.91212 A43 1.90198 -0.00127 -0.00453 -0.01220 -0.01692 1.88506 A44 2.11043 -0.00059 -0.00229 -0.00515 -0.00744 2.10299 A45 2.00275 0.00081 0.00239 0.00628 0.00867 2.01142 A46 2.16996 -0.00022 -0.00006 -0.00116 -0.00122 2.16874 A47 2.17532 0.00004 0.00214 0.00134 0.00296 2.17828 A48 2.07248 -0.00079 -0.00481 -0.00996 -0.01527 2.05721 A49 2.03337 0.00066 0.00208 0.00580 0.00731 2.04068 A50 1.95167 -0.00237 -0.01013 -0.03113 -0.04119 1.91049 A51 1.93763 0.00248 0.00679 0.02094 0.02753 1.96516 A52 1.86045 0.00004 -0.00306 -0.00380 -0.00706 1.85339 A53 1.95780 -0.00029 -0.00033 -0.00098 -0.00110 1.95670 A54 1.84459 0.00072 0.00439 0.00939 0.01354 1.85813 A55 1.90621 -0.00064 0.00237 0.00560 0.00786 1.91407 A56 1.69068 -0.00096 0.00177 -0.00463 -0.00298 1.68770 A57 1.86035 -0.00136 0.00427 0.00861 0.01264 1.87299 A58 1.89539 0.00194 0.00164 0.01210 0.01374 1.90913 A59 1.87479 0.00322 0.01077 0.02345 0.03418 1.90896 A60 1.93940 -0.00100 -0.00262 -0.00966 -0.01223 1.92717 A61 2.14697 -0.00173 -0.01236 -0.02481 -0.03705 2.10992 A62 2.02051 0.00093 0.00340 0.00861 0.01199 2.03250 A63 1.91274 -0.00186 -0.00767 -0.01963 -0.02729 1.88545 A64 1.86054 0.00154 0.00896 0.02116 0.03031 1.89085 A65 1.88504 0.00124 0.00550 0.01756 0.02319 1.90822 A66 1.92691 -0.00206 -0.00922 -0.02668 -0.03598 1.89093 A67 1.85103 0.00011 -0.00165 -0.00253 -0.00384 1.84720 A68 2.14663 -0.00098 -0.00160 -0.00608 -0.00769 2.13894 A69 2.08460 0.00035 0.00046 0.00193 0.00239 2.08699 A70 2.05152 0.00063 0.00108 0.00406 0.00514 2.05666 A71 2.11229 -0.00023 -0.00050 -0.00179 -0.00230 2.10999 A72 2.09666 -0.00014 -0.00030 -0.00142 -0.00174 2.09491 A73 2.07402 0.00037 0.00074 0.00307 0.00378 2.07780 A74 2.12316 -0.00041 -0.00075 -0.00283 -0.00358 2.11957 A75 2.07992 0.00013 0.00028 0.00087 0.00115 2.08107 A76 2.08009 0.00028 0.00048 0.00197 0.00244 2.08254 A77 2.10596 -0.00013 -0.00024 -0.00086 -0.00109 2.10486 A78 2.08297 0.00005 -0.00005 0.00012 0.00007 2.08303 A79 2.09425 0.00008 0.00028 0.00074 0.00103 2.09527 A80 2.09581 -0.00005 -0.00015 -0.00028 -0.00044 2.09537 A81 2.08874 0.00013 0.00031 0.00094 0.00125 2.08999 A82 2.09863 -0.00007 -0.00015 -0.00065 -0.00081 2.09782 A83 2.07761 0.00020 0.00056 0.00170 0.00226 2.07987 A84 2.10193 -0.00005 -0.00016 -0.00046 -0.00061 2.10132 A85 2.10363 -0.00014 -0.00041 -0.00125 -0.00166 2.10197 D1 1.00593 -0.00003 -0.00021 0.00556 0.00539 1.01133 D2 -2.14609 0.00011 0.00738 0.01514 0.02250 -2.12358 D3 -1.03293 0.00004 0.00059 0.00664 0.00732 -1.02561 D4 2.09824 0.00017 0.00817 0.01623 0.02443 2.12267 D5 3.12923 0.00004 0.00090 0.00552 0.00637 3.13561 D6 -0.02279 0.00018 0.00848 0.01511 0.02349 0.00070 D7 -3.11534 0.00008 0.01027 0.00843 0.01848 -3.09686 D8 -0.11394 -0.00005 -0.01725 -0.01556 -0.03268 -0.14662 D9 0.01565 0.00022 0.01792 0.01813 0.03592 0.05157 D10 3.01705 0.00009 -0.00960 -0.00586 -0.01524 3.00181 D11 -1.04129 -0.00053 -0.02080 -0.09852 -0.11937 -1.16066 D12 -3.13583 -0.00142 -0.02422 -0.09889 -0.12319 3.02416 D13 1.08483 -0.00073 -0.02546 -0.10724 -0.13282 0.95201 D14 2.23485 -0.00036 0.00582 -0.07471 -0.06877 2.16607 D15 0.14030 -0.00125 0.00239 -0.07508 -0.07259 0.06771 D16 -1.92222 -0.00056 0.00116 -0.08342 -0.08222 -2.00444 D17 -0.79717 0.00094 -0.02598 -0.04998 -0.07590 -0.87307 D18 2.43103 0.00075 -0.02922 -0.05740 -0.08655 2.34449 D19 1.31124 -0.00159 -0.02279 -0.05559 -0.07839 1.23285 D20 -1.74374 -0.00179 -0.02603 -0.06301 -0.08904 -1.83278 D21 -2.92134 -0.00030 -0.02129 -0.05235 -0.07371 -2.99505 D22 0.30686 -0.00049 -0.02453 -0.05977 -0.08436 0.22250 D23 -1.14382 -0.00009 0.05159 -0.07230 -0.02069 -1.16451 D24 1.00043 -0.00051 0.05540 -0.04449 0.01091 1.01133 D25 3.05207 0.00013 0.05141 -0.04955 0.00186 3.05392 D26 3.00050 0.00036 0.05095 -0.06003 -0.00905 2.99145 D27 -1.13844 -0.00006 0.05476 -0.03221 0.02255 -1.11589 D28 0.91320 0.00058 0.05077 -0.03728 0.01350 0.92670 D29 0.93298 -0.00001 0.05116 -0.05743 -0.00627 0.92672 D30 3.07723 -0.00043 0.05497 -0.02961 0.02534 3.10256 D31 -1.15432 0.00021 0.05098 -0.03467 0.01628 -1.13803 D32 3.09089 0.00020 0.00352 0.02002 0.02344 3.11433 D33 -0.14758 -0.00133 -0.02171 -0.08253 -0.10413 -0.25171 D34 0.03560 0.00005 0.00029 0.01276 0.01295 0.04855 D35 3.08031 -0.00148 -0.02493 -0.08979 -0.11462 2.96569 D36 1.95507 -0.00383 -0.00200 -0.05801 -0.05999 1.89508 D37 -0.16553 -0.00114 -0.00334 -0.07152 -0.07497 -0.24050 D38 -2.23463 -0.00308 -0.00214 -0.07554 -0.07759 -2.31222 D39 -2.96140 -0.00219 -0.00268 -0.04282 -0.04555 -3.00694 D40 -1.03252 0.00058 0.01046 -0.01732 -0.00679 -1.03931 D41 1.31375 -0.00125 -0.00103 -0.03378 -0.03483 1.27892 D42 -2.69047 -0.00066 -0.01305 -0.05414 -0.06711 -2.75758 D43 -0.60469 -0.00099 -0.01531 -0.06004 -0.07525 -0.67995 D44 1.48986 -0.00084 -0.01442 -0.05760 -0.07193 1.41793 D45 0.54810 0.00087 0.01219 0.04854 0.06064 0.60873 D46 2.63387 0.00054 0.00994 0.04264 0.05250 2.68637 D47 -1.55476 0.00069 0.01083 0.04509 0.05582 -1.49894 D48 -2.66473 -0.00032 0.00016 -0.00608 -0.00589 -2.67062 D49 0.48597 -0.00030 -0.00340 -0.00308 -0.00644 0.47953 D50 1.51755 0.00014 0.00356 0.00275 0.00638 1.52393 D51 -1.61493 0.00015 0.00000 0.00575 0.00582 -1.60910 D52 -0.54052 0.00017 0.00301 0.00197 0.00487 -0.53565 D53 2.61019 0.00018 -0.00055 0.00497 0.00432 2.61451 D54 3.00405 -0.00107 -0.01041 -0.04408 -0.05425 2.94981 D55 -0.06686 0.00050 0.00135 0.00515 0.00626 -0.06060 D56 -0.12807 -0.00105 -0.01409 -0.04094 -0.05479 -0.18286 D57 3.08421 0.00052 -0.00233 0.00829 0.00571 3.08992 D58 -1.84686 -0.00080 -0.00362 -0.01552 -0.01927 -1.86614 D59 2.23523 -0.00051 -0.00071 -0.00657 -0.00705 2.22818 D60 0.16097 -0.00114 -0.00547 -0.02258 -0.02771 0.13326 D61 1.22548 -0.00239 -0.01533 -0.06433 -0.08009 1.14539 D62 -0.97562 -0.00210 -0.01243 -0.05538 -0.06786 -1.04348 D63 -3.04987 -0.00273 -0.01718 -0.07139 -0.08852 -3.13840 D64 -1.13988 -0.00122 0.00340 0.01547 0.01879 -1.12109 D65 -3.05674 -0.00017 -0.00435 0.00231 -0.00229 -3.05903 D66 0.83250 0.00020 0.00529 0.02390 0.02907 0.86157 D67 1.05014 -0.00001 0.00421 0.01816 0.02251 1.07265 D68 -0.86672 0.00104 -0.00354 0.00500 0.00143 -0.86529 D69 3.02253 0.00140 0.00610 0.02659 0.03278 3.05531 D70 3.12577 -0.00050 0.00960 0.03023 0.03998 -3.11744 D71 1.20891 0.00055 0.00185 0.01706 0.01890 1.22781 D72 -1.18503 0.00092 0.01149 0.03866 0.05026 -1.13478 D73 -0.98972 -0.00126 0.00907 0.00254 0.01162 -0.97810 D74 1.14691 -0.00042 0.01276 0.01647 0.02913 1.17604 D75 -3.14033 -0.00039 0.01187 0.01504 0.02666 -3.11366 D76 3.09578 0.00018 0.01744 0.02821 0.04579 3.14157 D77 -1.05078 0.00102 0.02113 0.04214 0.06330 -0.98748 D78 0.94517 0.00104 0.02024 0.04071 0.06083 1.00600 D79 1.05679 -0.00013 0.01074 0.01367 0.02463 1.08142 D80 -3.08977 0.00070 0.01443 0.02760 0.04214 -3.04763 D81 -1.09382 0.00073 0.01354 0.02618 0.03967 -1.05415 D82 -0.67766 -0.00049 -0.00188 0.00845 0.00676 -0.67090 D83 2.49616 -0.00050 0.00058 0.01176 0.01251 2.50867 D84 -2.82890 0.00032 0.00148 0.01432 0.01568 -2.81322 D85 0.34492 0.00031 0.00393 0.01763 0.02143 0.36635 D86 1.43768 0.00060 0.00525 0.02173 0.02694 1.46462 D87 -1.67168 0.00058 0.00770 0.02504 0.03268 -1.63900 D88 -3.10765 0.00005 0.00228 0.00577 0.00804 -3.09960 D89 0.05666 0.00015 0.00576 0.01334 0.01908 0.07574 D90 0.00230 0.00005 -0.00014 0.00249 0.00235 0.00464 D91 -3.11659 0.00016 0.00334 0.01005 0.01338 -3.10320 D92 3.10484 -0.00006 -0.00229 -0.00551 -0.00783 3.09701 D93 -0.03119 -0.00010 -0.00300 -0.00731 -0.01033 -0.04152 D94 -0.00627 -0.00004 0.00008 -0.00220 -0.00212 -0.00838 D95 3.14089 -0.00008 -0.00063 -0.00400 -0.00462 3.13626 D96 0.00229 -0.00001 0.00058 -0.00009 0.00050 0.00279 D97 -3.13337 -0.00001 0.00066 0.00005 0.00072 -3.13265 D98 3.12146 -0.00012 -0.00286 -0.00762 -0.01050 3.11096 D99 -0.01420 -0.00012 -0.00279 -0.00747 -0.01028 -0.02448 D100 0.00566 -0.00001 -0.00046 -0.00051 -0.00097 0.00468 D101 -3.13977 0.00000 -0.00004 0.00031 0.00027 -3.13950 D102 -3.14149 0.00002 0.00025 0.00129 0.00153 -3.13997 D103 -0.00374 0.00004 0.00068 0.00210 0.00278 -0.00096 D104 -0.00301 -0.00005 -0.00095 -0.00265 -0.00361 -0.00661 D105 -3.13928 -0.00002 -0.00049 -0.00122 -0.00171 -3.14099 D106 3.13262 -0.00004 -0.00103 -0.00280 -0.00384 3.12878 D107 -0.00366 -0.00002 -0.00057 -0.00137 -0.00194 -0.00560 D108 -0.00089 0.00006 0.00088 0.00293 0.00382 0.00292 D109 3.13538 0.00003 0.00042 0.00150 0.00192 3.13730 D110 -3.13863 0.00004 0.00045 0.00211 0.00256 -3.13607 D111 -0.00236 0.00002 -0.00001 0.00067 0.00066 -0.00170 Item Value Threshold Converged? Maximum Force 0.007771 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.623800 0.001800 NO RMS Displacement 0.136123 0.001200 NO Predicted change in Energy=-3.045077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147514 -4.148967 -1.359461 2 6 0 0.132566 -3.635747 -0.735796 3 8 0 1.212267 -4.083025 -1.053330 4 7 0 -0.026073 -2.675555 0.179371 5 6 0 1.114600 -2.066676 0.804813 6 6 0 1.868267 -3.064697 1.683973 7 8 0 1.319533 -3.746980 2.503275 8 6 0 0.651292 -0.891737 1.679581 9 8 0 0.129312 0.133783 0.879650 10 1 0 -0.928907 -2.245261 0.330555 11 7 0 3.211638 -3.053454 1.532146 12 6 0 4.071360 -3.909777 2.310548 13 1 0 3.593928 -2.588357 0.743206 14 6 0 -0.355040 5.010382 0.840249 15 6 0 -1.304974 4.011314 0.206864 16 8 0 -2.459861 4.299074 0.020884 17 7 0 -0.762604 2.822918 -0.103778 18 6 0 -1.511117 1.653776 -0.499682 19 15 0 -1.510476 0.426104 0.880432 20 8 0 -2.187223 -0.830237 0.427897 21 8 0 -1.890114 1.075058 2.144732 22 6 0 -1.001917 1.044032 -1.817453 23 6 0 -0.961352 1.970825 -3.021059 24 6 0 -1.950541 2.918744 -3.270522 25 6 0 0.073442 1.852962 -3.944215 26 6 0 -1.905093 3.712106 -4.404185 27 6 0 0.120219 2.642207 -5.082402 28 6 0 -0.872684 3.576860 -5.319092 29 1 0 0.214639 2.702343 0.050035 30 1 0 -1.208391 -5.216116 -1.174930 31 1 0 1.791234 -1.679637 0.046854 32 1 0 -0.054863 -1.255902 2.415385 33 1 0 1.506158 -0.493670 2.217388 34 1 0 5.071534 -3.489658 2.328222 35 1 0 3.694746 -3.964289 3.321763 36 1 0 0.675455 4.847367 0.539776 37 1 0 -0.011637 0.642602 -1.640463 38 1 0 -2.745871 3.063919 -2.564242 39 1 0 0.852593 1.130925 -3.771145 40 1 0 -2.677848 4.442207 -4.568061 41 1 0 0.932103 2.526881 -5.779081 42 1 0 -0.840298 4.195373 -6.198538 43 1 0 -1.627708 0.191336 -2.063658 44 1 0 -2.535434 1.978257 -0.620688 45 1 0 4.128147 -4.919139 1.916585 46 1 0 -1.096884 -4.002535 -2.430493 47 1 0 -2.039290 -3.668199 -0.982258 48 1 0 -0.414398 4.908358 1.916888 49 1 0 -0.651922 6.017502 0.583161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513591 0.000000 3 O 2.380469 1.211049 0.000000 4 N 2.407608 1.335914 2.243660 0.000000 5 C 3.759944 2.408288 2.743701 1.436331 0.000000 6 C 4.419623 3.032167 2.993351 2.450261 1.528719 7 O 4.600940 3.451500 3.574055 2.891217 2.397956 8 C 4.804272 3.692251 4.238846 2.427233 1.536345 9 O 4.998585 4.101102 4.763473 2.899469 2.412140 10 H 2.555003 2.048727 3.142792 1.011494 2.105406 11 N 5.344506 3.868244 3.426687 3.529246 2.429055 12 C 6.384577 4.986923 4.418156 4.780604 3.795614 13 H 5.416455 3.907109 3.336747 3.664686 2.534366 14 C 9.453064 8.802115 9.419773 7.721309 7.228129 15 C 8.310737 7.837899 8.569883 6.808125 6.569158 16 O 8.660081 8.381803 9.214013 7.388768 7.342622 17 N 7.094510 6.550964 7.245261 5.554805 5.315785 18 C 5.877351 5.544051 6.374499 4.627049 4.736863 19 P 5.106872 4.670163 5.611150 3.509306 3.620870 20 O 3.910194 3.821844 4.932666 2.852636 3.545826 21 O 6.334135 5.880507 6.816024 4.626488 4.549086 22 C 5.215189 4.935318 5.636773 4.333002 4.586113 23 C 6.344086 6.152458 6.726491 5.718947 5.937028 24 C 7.365429 7.329770 7.996503 6.848469 7.131470 25 C 6.647920 6.357938 6.700006 6.125466 6.245066 26 C 8.464085 8.461683 9.039371 8.083435 8.345450 27 C 7.847770 7.635826 7.915474 7.482397 7.604057 28 C 8.685771 8.604582 9.012080 8.369142 8.561601 29 H 7.126191 6.387148 6.946502 5.384836 4.911534 30 H 1.084695 2.118624 2.675494 3.112307 4.385732 31 H 4.087977 2.681434 2.705897 2.076540 1.087260 32 H 4.879875 3.953320 4.650831 2.648774 2.149172 33 H 5.761685 4.525561 4.864918 3.355870 2.150124 34 H 7.260183 5.814031 5.165357 5.591594 4.472469 35 H 6.737615 5.409331 5.031723 5.037852 4.073466 36 H 9.373599 8.595641 9.087246 7.564152 6.933043 37 H 4.932374 4.375327 4.916728 3.784465 3.819421 38 H 7.485450 7.517589 8.308340 6.918546 7.250985 39 H 6.139536 5.696748 5.890768 5.555891 5.588622 40 H 9.297597 9.372194 10.008292 8.957263 9.252892 41 H 8.271928 8.003247 8.130317 7.967848 8.030052 42 H 9.650859 9.597628 9.960827 9.410120 9.595928 43 H 4.423201 4.416825 5.230332 3.976868 4.565851 44 H 6.325739 6.216793 7.139438 5.347425 5.631721 45 H 6.257655 4.964563 4.245213 5.030817 4.295817 46 H 1.082181 2.125577 2.689839 3.117515 4.370974 47 H 1.081057 2.186036 3.278682 2.527404 3.963020 48 H 9.659558 8.963127 9.607976 7.790090 7.226732 49 H 10.362263 9.774471 10.400670 8.724906 8.277903 6 7 8 9 10 6 C 0.000000 7 O 1.199114 0.000000 8 C 2.490543 3.045888 0.000000 9 O 3.728429 4.371854 1.401444 0.000000 10 H 3.213627 3.468625 2.479704 2.661050 0.000000 11 N 1.351970 2.236992 3.354121 4.481625 4.386469 12 C 2.441388 2.763367 4.604731 5.825598 5.629712 13 H 2.022337 3.100503 3.523411 4.408201 4.554562 14 C 8.417949 9.069798 6.045840 4.900751 7.296127 15 C 7.894380 8.506037 5.480490 4.188682 6.269087 16 O 8.701936 9.229576 6.274955 4.979050 6.728153 17 N 6.691902 7.368554 4.356390 2.999015 5.089474 18 C 6.201014 6.796948 3.988087 2.627535 4.028741 19 P 4.924153 5.296905 2.654917 1.665640 2.788688 20 O 4.797660 5.011180 3.102848 2.549460 1.896082 21 O 5.610285 5.803657 3.247059 2.562130 3.903803 22 C 6.113886 6.856502 4.325454 3.063102 3.929214 23 C 7.449870 8.271276 5.735059 4.447449 5.386071 24 C 8.656321 9.405424 6.767039 5.413476 6.377965 25 C 7.686434 8.630308 6.284454 5.121364 6.006147 26 C 9.860475 10.665326 8.046284 6.697918 7.672087 27 C 9.022653 9.990124 7.648216 6.468256 7.368047 28 C 10.033245 10.937727 8.442291 7.161227 8.112877 29 H 6.217958 6.988058 3.970327 2.700563 5.085782 30 H 4.718872 4.698719 5.505171 5.884911 3.342241 31 H 2.145806 3.245060 2.141507 2.596927 2.792774 32 H 2.739550 2.846430 1.082903 2.079333 2.467651 33 H 2.650629 3.271175 1.085582 2.019639 3.543692 34 H 3.294931 3.764886 5.168024 6.297083 6.445502 35 H 2.612977 2.521662 4.626008 5.955706 5.768930 36 H 8.082868 8.839285 5.851244 4.757274 7.274828 37 H 5.322591 6.181505 3.717037 2.574827 3.614699 38 H 8.769124 9.412523 6.722943 5.358429 6.314159 39 H 6.956518 7.961177 5.817396 4.811166 5.603241 40 H 10.775375 11.534541 8.863812 7.491343 8.472158 41 H 9.372263 10.397541 8.209594 7.121101 7.972725 42 H 11.053458 11.977788 9.495699 8.218115 9.171624 43 H 6.071929 6.712186 4.514280 3.428336 3.486772 44 H 7.080638 7.576163 4.866551 3.571269 4.617780 45 H 2.932596 3.099431 5.325848 6.526710 5.936237 46 H 5.157566 5.499677 5.442967 5.437806 3.277135 47 H 4.768858 4.841162 4.693971 4.756534 2.231856 48 H 8.296651 8.846765 5.901958 4.916101 7.345437 49 H 9.489441 10.144880 7.116044 5.942758 8.271263 11 12 13 14 15 11 N 0.000000 12 C 1.441639 0.000000 13 H 0.992414 2.104911 0.000000 14 C 8.844510 10.065984 8.564146 0.000000 15 C 8.489234 9.801741 8.236659 1.517131 0.000000 16 O 9.407947 10.737069 9.198196 2.368035 1.204641 17 N 7.280288 8.632808 6.998475 2.417084 1.342739 18 C 6.970707 8.367471 6.752922 3.794566 2.469754 19 P 5.901730 7.211241 5.929650 4.727816 3.653717 20 O 5.942201 7.224805 6.050794 6.135124 4.926239 21 O 6.591490 7.772725 6.742374 4.420961 3.566415 22 C 6.764854 8.204801 6.393201 4.818066 3.604784 23 C 7.961715 9.398708 7.463673 4.951386 3.834209 24 C 9.240176 10.678967 8.785176 4.880473 3.701713 25 C 7.994480 9.397583 7.354662 5.748390 4.877496 26 C 10.353442 11.785530 9.819914 5.620701 4.659554 27 C 9.260111 10.639348 8.565230 6.396243 5.646412 28 C 10.372184 11.777296 9.732008 6.345110 5.559839 29 H 6.656414 7.981501 6.315979 2.505198 2.011771 30 H 5.616229 6.459942 5.800572 10.458031 9.330816 31 H 2.472045 3.911113 2.135505 7.070525 6.480666 32 H 3.831623 4.907114 4.229101 6.468189 5.846700 33 H 3.151303 4.273024 3.304499 5.971193 5.677987 34 H 2.069596 1.084970 2.346899 10.193745 10.070977 35 H 2.065368 1.080447 2.924433 10.153984 9.915142 36 H 8.357032 9.558001 7.990548 1.085716 2.175296 37 H 5.840871 7.280488 5.396395 5.034815 4.053832 38 H 9.470721 10.902782 9.114850 4.592968 3.263858 39 H 7.155348 8.529720 6.459671 6.146017 5.364354 40 H 11.317398 12.752361 10.815432 5.913382 4.987020 41 H 9.475782 10.804054 8.705814 7.186101 6.560457 42 H 11.345799 12.736656 10.670950 7.102411 6.424872 43 H 6.846731 8.272374 6.547569 5.768497 4.455520 44 H 7.936097 9.322597 7.764229 4.010266 2.516385 45 H 2.113898 1.085008 2.663597 10.947732 10.592211 46 H 5.930145 7.014044 5.837464 9.616692 8.439237 47 H 5.854262 6.945573 5.989694 9.026406 7.805649 48 H 8.757089 9.901339 8.581664 1.083090 2.126498 49 H 9.905044 11.128528 9.597587 1.080983 2.143098 16 17 18 19 20 16 O 0.000000 17 N 2.252833 0.000000 18 C 2.858094 1.443573 0.000000 19 P 4.079221 2.696794 1.847131 0.000000 20 O 5.152652 3.956988 2.736392 1.497053 0.000000 21 O 3.902515 3.063020 2.733400 1.470959 2.581849 22 C 4.012528 2.481610 1.538699 2.814081 3.155856 23 C 4.113354 3.045668 2.600020 4.231942 4.609122 24 C 3.605283 3.383584 3.077465 4.861823 5.271544 25 C 5.303121 4.048301 3.796750 5.274650 5.605847 26 C 4.498169 4.537558 4.431374 6.235439 6.637883 27 C 5.953616 5.059518 4.963827 6.567013 6.909815 28 C 5.617478 5.270677 5.228055 6.983418 7.360597 29 H 3.115019 0.996595 2.092824 2.974364 4.288454 30 H 9.671348 8.122325 6.909632 6.012522 4.771069 31 H 7.336039 5.178589 4.723968 4.003785 4.085927 32 H 6.509639 4.846014 4.368583 2.702598 2.945888 33 H 6.597297 4.640565 4.593249 3.425421 4.117841 34 H 11.077458 8.933108 8.819482 7.794366 7.960736 35 H 10.819342 8.812973 8.559621 7.233947 7.265969 36 H 3.224916 2.565262 4.007567 4.943875 6.359452 37 H 4.703579 2.771124 2.138293 2.940799 3.343731 38 H 2.879285 3.169433 2.788463 4.511102 4.942614 39 H 5.948865 4.349860 4.069763 5.264792 5.542435 40 H 4.596348 5.120554 5.068364 6.868618 7.280039 41 H 6.948789 5.930323 5.882490 7.397875 7.715374 42 H 6.427670 6.247861 6.275881 8.047878 8.424999 43 H 4.680951 3.393340 2.144375 2.955761 2.750366 44 H 2.409049 2.030658 1.081275 2.390204 3.018015 45 H 11.487862 9.377674 8.991266 7.838323 7.669368 46 H 8.762629 7.218875 5.991117 5.544919 4.407120 47 H 8.041183 6.673549 5.369848 4.529082 3.172452 48 H 2.854816 2.924620 4.199394 4.729294 6.188010 49 H 2.556911 3.269481 4.577430 5.664734 7.019457 21 22 23 24 25 21 O 0.000000 22 C 4.060636 0.000000 23 C 5.324509 1.519625 0.000000 24 C 5.720822 2.554573 1.392579 0.000000 25 C 6.444839 2.516720 1.391728 2.384589 0.000000 26 C 7.059926 3.824333 2.415728 1.384442 2.753650 27 C 7.663475 3.804372 2.422743 2.765399 1.385845 28 C 7.937433 4.323586 2.805025 2.406560 2.399430 29 H 3.386118 2.778042 3.368930 3.970004 4.086002 30 H 7.145892 6.296421 7.424375 8.433163 7.699604 31 H 5.053886 4.323854 5.505879 6.793452 5.599884 32 H 2.979056 4.909534 6.386581 7.304163 7.079972 33 H 3.741770 4.993486 6.293144 7.328744 6.747199 34 H 8.326755 8.638737 9.737936 11.032819 9.636803 35 H 7.613875 8.576332 9.855771 11.077168 9.987427 36 H 4.836149 4.778647 4.861397 5.013364 5.425408 37 H 4.247751 1.083110 2.138266 3.405476 2.603744 38 H 5.182887 2.771103 2.141971 1.073525 3.364412 39 H 6.520978 2.695119 2.135055 3.362214 1.076275 40 H 7.551146 4.682113 3.383386 2.129207 3.829226 41 H 8.535778 4.651211 3.391320 3.841362 2.134994 42 H 8.969316 5.399165 3.880675 3.381672 3.376949 43 H 4.308174 1.085965 2.127729 2.999916 3.031733 44 H 2.979891 2.157938 2.870465 2.871974 4.227027 45 H 8.497171 8.707468 9.887110 11.193254 9.831122 46 H 6.880686 5.084553 6.004013 7.024136 6.160184 47 H 5.683204 4.896817 6.092393 6.973654 6.612114 48 H 4.113859 5.405876 5.771619 5.764332 6.627666 49 H 5.329106 5.533611 5.427867 5.112689 6.194084 26 27 28 29 30 26 C 0.000000 27 C 2.388839 0.000000 28 C 1.386079 1.383999 0.000000 29 H 5.035172 5.133657 5.547483 0.000000 30 H 9.519801 8.876192 9.726417 8.138031 0.000000 31 H 7.908570 6.912301 7.969981 4.656975 4.795539 32 H 8.637765 8.452379 9.156776 4.619006 5.468481 33 H 8.553970 8.064830 8.889692 4.071847 6.417016 34 H 12.077418 10.818162 11.989613 8.192707 7.395282 35 H 12.246449 11.271780 12.344826 8.201179 6.769644 36 H 5.691292 6.064644 6.191709 2.247960 10.380885 37 H 4.543698 3.982807 4.783679 2.674232 5.997792 38 H 2.124251 3.838416 3.370628 3.966081 8.535397 39 H 3.829891 2.130667 3.369765 4.180641 7.160510 40 H 1.075664 3.366560 2.138105 5.720176 10.341945 41 H 3.368201 1.076019 2.138060 5.875724 9.259261 42 H 2.141738 2.140252 1.075655 6.510507 10.674655 43 H 4.236842 4.263195 4.757067 3.763920 5.496016 44 H 4.209324 5.234521 5.234049 2.921826 7.336704 45 H 12.282121 11.055463 12.228872 8.768497 6.174488 46 H 8.004021 7.257173 8.114278 7.268322 1.749757 47 H 8.136123 7.829169 8.524082 6.835908 1.767360 48 H 6.603723 7.376403 7.371724 2.957589 10.615778 49 H 5.635504 6.639836 6.390779 3.467770 11.383967 31 32 33 34 35 31 H 0.000000 32 H 3.032749 0.000000 33 H 2.489780 1.748424 0.000000 34 H 4.386477 5.592604 4.658341 0.000000 35 H 4.423575 4.713433 4.249090 1.762936 0.000000 36 H 6.640009 6.426598 5.659604 9.593229 9.721155 37 H 3.389717 4.478402 4.298584 7.659286 7.719094 38 H 7.064310 7.120327 7.321213 11.313593 11.203674 39 H 4.832952 6.692800 6.239309 8.737936 9.184138 40 H 8.873957 9.387066 9.376092 13.058565 13.173020 41 H 7.237017 9.079252 8.567192 10.911553 11.514897 42 H 8.969150 10.224137 9.915684 12.911820 13.333524 43 H 4.432151 4.962878 5.349551 8.815791 8.637158 44 H 5.704898 5.082396 5.522640 9.821411 9.469526 45 H 4.410377 5.582624 5.152678 1.761488 1.753312 46 H 4.458064 5.666775 6.378930 7.807547 7.486630 47 H 4.436933 4.615313 5.734594 7.845698 7.175754 48 H 7.194687 6.194826 5.741145 10.039489 9.878391 49 H 8.093367 7.524356 7.051479 11.233400 11.226291 36 37 38 39 40 36 H 0.000000 37 H 4.785978 0.000000 38 H 4.951877 3.767251 0.000000 39 H 5.694503 2.350565 4.259345 0.000000 40 H 6.123626 5.487851 2.433022 4.905474 0.000000 41 H 6.736355 4.644277 4.914376 2.446798 4.262252 42 H 6.937398 5.838229 4.256701 4.260160 2.469003 43 H 5.810426 1.730439 3.122916 3.154398 5.044277 44 H 4.459628 3.032073 2.236146 4.703411 4.655436 45 H 10.449944 7.792519 11.448107 8.926522 13.266763 46 H 9.501813 4.835205 7.257535 5.652452 8.853379 47 H 9.066493 4.809118 6.951500 6.258791 8.890693 48 H 1.757253 5.568989 5.377569 6.944638 6.884408 49 H 1.770036 5.851839 4.797335 6.715816 5.755086 41 42 43 44 45 41 H 0.000000 42 H 2.470064 0.000000 43 H 5.080528 5.809438 0.000000 44 H 6.239697 6.237107 2.469659 0.000000 45 H 11.175025 13.176305 8.665399 9.920440 0.000000 46 H 7.613350 9.026057 4.243218 6.412074 6.858440 47 H 8.379600 9.512252 4.029248 5.679732 6.928595 48 H 8.167768 8.157811 6.290243 4.418549 10.826561 49 H 7.427765 7.024748 6.473177 4.616532 12.009879 46 47 48 49 46 H 0.000000 47 H 1.759913 0.000000 48 H 9.938286 9.197971 0.000000 49 H 10.472881 9.908993 1.750842 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806812 2.561303 -2.379822 2 6 0 3.106734 1.941865 -1.031750 3 8 0 3.716159 2.549829 -0.179915 4 7 0 2.659880 0.693651 -0.867585 5 6 0 2.832535 0.014787 0.386362 6 6 0 4.308885 -0.256772 0.675550 7 8 0 5.040296 -0.769428 -0.124511 8 6 0 2.083366 -1.325998 0.349013 9 8 0 0.700546 -1.108597 0.281255 10 1 0 2.053483 0.263910 -1.553677 11 7 0 4.704870 0.040329 1.933623 12 6 0 6.057061 -0.187975 2.378347 13 1 0 4.107830 0.597480 2.497548 14 6 0 -3.517485 -3.204523 1.635016 15 6 0 -3.304117 -2.329259 0.414330 16 8 0 -4.029565 -2.427160 -0.542383 17 7 0 -2.267944 -1.478940 0.493391 18 6 0 -1.738790 -0.719571 -0.614425 19 15 0 -0.116924 -1.435748 -1.132630 20 8 0 0.484613 -0.579695 -2.203375 21 8 0 -0.230651 -2.892132 -1.305057 22 6 0 -1.635459 0.784096 -0.304743 23 6 0 -2.916541 1.474864 0.132208 24 6 0 -4.157303 1.173909 -0.423862 25 6 0 -2.861509 2.480509 1.092706 26 6 0 -5.295628 1.859232 -0.034977 27 6 0 -3.997954 3.171802 1.481517 28 6 0 -5.223439 2.864569 0.916496 29 1 0 -1.757246 -1.445121 1.348519 30 1 0 3.748574 2.841608 -2.839254 31 1 0 2.417065 0.613620 1.193157 32 1 0 2.459814 -1.918319 -0.475682 33 1 0 2.291284 -1.871972 1.263983 34 1 0 6.069061 -0.258910 3.460930 35 1 0 6.414505 -1.118184 1.960843 36 1 0 -3.152791 -2.738680 2.545383 37 1 0 -0.877859 0.918040 0.457640 38 1 0 -4.246144 0.380707 -1.141769 39 1 0 -1.914841 2.728116 1.540900 40 1 0 -6.242669 1.600743 -0.474693 41 1 0 -3.923743 3.945757 2.225360 42 1 0 -6.110037 3.394559 1.216640 43 1 0 -1.258885 1.289924 -1.188853 44 1 0 -2.420129 -0.875236 -1.439471 45 1 0 6.737988 0.601120 2.076833 46 1 0 2.232541 3.465901 -2.228067 47 1 0 2.261986 1.908781 -3.047701 48 1 0 -2.980518 -4.134090 1.491300 49 1 0 -4.567258 -3.438386 1.743683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2722391 0.1028047 0.0890653 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2637.4982306095 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.72996502 A.U. after 13 cycles Convg = 0.8699D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168652 -0.002833796 -0.000718295 2 6 -0.004980416 0.000850017 -0.000285972 3 8 0.000939066 0.000582932 0.000747296 4 7 0.000421907 -0.000115237 0.001163358 5 6 -0.000749921 0.003158212 0.001421443 6 6 0.000689449 -0.000273313 -0.002337418 7 8 -0.001842174 -0.001288314 0.002477936 8 6 0.003111900 -0.000204538 -0.001702606 9 8 -0.003195744 -0.001680726 0.000862371 10 1 0.002850030 0.000486668 -0.002741288 11 7 0.002867699 0.003105325 0.003050102 12 6 0.000883653 0.000468277 0.000964336 13 1 -0.000595393 -0.002059717 -0.001578062 14 6 0.003516145 -0.001622130 -0.000939955 15 6 -0.003251879 0.003379921 -0.000257050 16 8 -0.001496674 -0.000486071 -0.000352093 17 7 0.010752065 0.005874734 -0.005246680 18 6 -0.005152704 -0.006115099 -0.001340897 19 15 -0.006891953 -0.009236153 0.000879885 20 8 0.006657772 0.006234513 0.000290023 21 8 0.002127269 0.001327021 0.000052524 22 6 -0.000436166 0.001670095 -0.000201212 23 6 0.001490443 0.000391479 0.001124260 24 6 0.000473339 0.000221722 0.000748181 25 6 -0.000511795 0.000075330 0.000110880 26 6 0.000364271 -0.000126151 -0.000541453 27 6 -0.000556562 -0.000014505 0.000156802 28 6 -0.000133257 0.000032395 0.000259998 29 1 -0.003386730 -0.002258260 0.004053301 30 1 -0.000209515 0.000110232 -0.000408469 31 1 -0.001551878 -0.000132187 0.000212238 32 1 -0.001650157 0.001885030 -0.001139382 33 1 -0.000143774 -0.000352591 -0.000240481 34 1 -0.000643330 -0.000081190 0.000041927 35 1 0.000427832 0.000104751 -0.000235961 36 1 -0.000103310 0.000860100 0.000600192 37 1 0.001366516 -0.000004267 -0.002035421 38 1 -0.000285690 -0.000033178 0.000078650 39 1 0.000230630 -0.000285769 0.000155655 40 1 -0.000297715 0.000353415 -0.000201812 41 1 0.000406418 -0.000007788 -0.000345691 42 1 0.000010245 0.000333088 -0.000459390 43 1 -0.000636078 0.000379707 0.003262659 44 1 0.000340019 -0.001663137 0.002502073 45 1 -0.001036872 -0.000434839 -0.001393393 46 1 0.000773239 -0.000170854 -0.001678962 47 1 0.000671186 0.001464740 0.001384685 48 1 -0.000221097 -0.001313572 0.001501402 49 1 -0.001241657 -0.000556320 -0.001720232 ------------------------------------------------------------------- Cartesian Forces: Max 0.010752065 RMS 0.002265036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008329396 RMS 0.001473268 Search for a local minimum. Step number 9 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 4.93D-01 RLast= 4.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00316 0.00353 0.00415 0.00460 Eigenvalues --- 0.00525 0.00994 0.01006 0.01067 0.01232 Eigenvalues --- 0.01243 0.01264 0.01328 0.01425 0.01726 Eigenvalues --- 0.01913 0.01963 0.01980 0.01999 0.02020 Eigenvalues --- 0.02051 0.02146 0.02155 0.02425 0.02499 Eigenvalues --- 0.02556 0.02670 0.03582 0.03885 0.03995 Eigenvalues --- 0.04865 0.05118 0.05225 0.05253 0.05287 Eigenvalues --- 0.05416 0.05996 0.06231 0.06691 0.06859 Eigenvalues --- 0.06908 0.07322 0.07372 0.07470 0.07731 Eigenvalues --- 0.07825 0.09351 0.09919 0.11332 0.12178 Eigenvalues --- 0.13921 0.14644 0.15499 0.15751 0.15803 Eigenvalues --- 0.15981 0.15992 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16126 0.16322 0.16915 Eigenvalues --- 0.17494 0.18794 0.19313 0.19893 0.20194 Eigenvalues --- 0.21959 0.21995 0.22000 0.22048 0.22077 Eigenvalues --- 0.22440 0.23430 0.24438 0.24918 0.24952 Eigenvalues --- 0.24977 0.24998 0.25039 0.25382 0.25813 Eigenvalues --- 0.26102 0.26631 0.27579 0.29119 0.29385 Eigenvalues --- 0.29530 0.30109 0.30250 0.32671 0.32708 Eigenvalues --- 0.33677 0.33788 0.34834 0.34852 0.34875 Eigenvalues --- 0.34891 0.35242 0.35514 0.38624 0.39272 Eigenvalues --- 0.40554 0.41909 0.42990 0.44751 0.46406 Eigenvalues --- 0.46782 0.47163 0.49982 0.50043 0.50049 Eigenvalues --- 0.50052 0.50056 0.50059 0.50065 0.50071 Eigenvalues --- 0.50083 0.50529 0.51417 0.51867 0.53402 Eigenvalues --- 0.56278 0.57218 0.58823 0.58910 0.60737 Eigenvalues --- 0.74850 0.87487 0.88816 0.90090 0.95801 Eigenvalues --- 1.360081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50443043D-03. Quartic linear search produced a step of -0.23711. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.11111300 RMS(Int)= 0.00209161 Iteration 2 RMS(Cart)= 0.00432001 RMS(Int)= 0.00012056 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00012049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86027 0.00017 0.00032 0.00047 0.00079 2.86107 R2 2.04978 -0.00017 -0.00069 0.00108 0.00039 2.05017 R3 2.04503 0.00167 0.00366 -0.00586 -0.00220 2.04282 R4 2.04290 0.00058 0.00129 -0.00180 -0.00051 2.04239 R5 2.28855 0.00043 -0.00021 0.00100 0.00079 2.28934 R6 2.52451 0.00030 0.00052 -0.00084 -0.00032 2.52419 R7 2.71427 0.00071 -0.00055 0.00199 0.00144 2.71571 R8 1.91145 -0.00275 -0.00253 0.00231 -0.00022 1.91122 R9 2.88886 0.00124 0.00083 0.00095 0.00178 2.89064 R10 2.90327 -0.00268 -0.00149 -0.00395 -0.00544 2.89783 R11 2.05462 -0.00116 -0.00035 -0.00120 -0.00154 2.05308 R12 2.26600 0.00327 0.00025 0.00203 0.00228 2.26828 R13 2.55485 0.00181 0.00112 -0.00008 0.00104 2.55589 R14 2.64835 -0.00481 -0.00144 -0.00525 -0.00669 2.64165 R15 2.04639 -0.00033 -0.00016 -0.00024 -0.00040 2.04599 R16 2.05145 -0.00036 -0.00047 0.00057 0.00010 2.05155 R17 3.14760 -0.00354 -0.00304 0.00641 0.00337 3.15098 R18 2.72430 -0.00059 0.00001 -0.00060 -0.00058 2.72372 R19 1.87539 0.00006 -0.00014 0.00029 0.00016 1.87555 R20 2.05030 -0.00062 -0.00072 -0.00015 -0.00086 2.04943 R21 2.04175 -0.00038 -0.00057 0.00029 -0.00028 2.04147 R22 2.05037 0.00086 0.00142 -0.00127 0.00015 2.05052 R23 2.86696 -0.00075 0.00043 -0.00198 -0.00155 2.86541 R24 2.05171 -0.00039 -0.00087 0.00078 -0.00008 2.05162 R25 2.04674 0.00163 0.00243 -0.00312 -0.00070 2.04605 R26 2.04276 0.00023 0.00103 -0.00157 -0.00054 2.04222 R27 2.27644 0.00137 -0.00053 0.00298 0.00246 2.27890 R28 2.53741 0.00109 0.00118 -0.00285 -0.00167 2.53574 R29 2.72796 0.00486 -0.00113 0.01491 0.01378 2.74174 R30 1.88329 -0.00242 -0.00173 0.00015 -0.00159 1.88171 R31 3.49057 -0.00129 -0.00116 -0.00120 -0.00236 3.48821 R32 2.90772 -0.00250 0.00011 -0.01256 -0.01244 2.89528 R33 2.04331 -0.00110 -0.00085 -0.00047 -0.00133 2.04199 R34 2.82902 -0.00833 -0.00456 -0.00223 -0.00679 2.82223 R35 2.77971 0.00008 -0.00057 -0.00070 -0.00126 2.77845 R36 2.87167 -0.00026 0.00003 -0.00158 -0.00155 2.87012 R37 2.04678 0.00092 0.00181 -0.00251 -0.00070 2.04608 R38 2.05218 -0.00067 -0.00099 0.00116 0.00016 2.05234 R39 2.63159 0.00032 0.00038 -0.00077 -0.00039 2.63120 R40 2.62999 -0.00021 0.00002 -0.00023 -0.00021 2.62978 R41 2.61622 0.00084 0.00019 0.00117 0.00136 2.61758 R42 2.02867 0.00026 0.00060 -0.00054 0.00006 2.02873 R43 2.61887 0.00041 0.00008 0.00033 0.00041 2.61927 R44 2.03386 0.00038 0.00090 -0.00099 -0.00009 2.03377 R45 2.61931 -0.00014 -0.00005 -0.00025 -0.00030 2.61901 R46 2.03271 0.00048 0.00092 -0.00092 0.00000 2.03271 R47 2.61538 0.00014 -0.00013 0.00072 0.00059 2.61597 R48 2.03338 0.00053 0.00098 -0.00102 -0.00004 2.03334 R49 2.03269 0.00057 0.00096 -0.00094 0.00002 2.03272 A1 1.88700 0.00118 0.00297 -0.00070 0.00225 1.88925 A2 1.89901 -0.00024 -0.00215 0.00391 0.00177 1.90078 A3 1.98568 -0.00295 -0.00609 -0.00236 -0.00845 1.97723 A4 1.87981 -0.00022 0.00001 0.00010 0.00010 1.87991 A5 1.90908 0.00090 0.00131 0.00114 0.00244 1.91152 A6 1.90048 0.00144 0.00416 -0.00195 0.00225 1.90273 A7 2.11850 0.00000 0.00040 0.00072 0.00113 2.11963 A8 2.01037 0.00290 0.00152 0.00448 0.00601 2.01637 A9 2.15429 -0.00290 -0.00192 -0.00521 -0.00712 2.14717 A10 2.10445 0.00122 0.00412 -0.00761 -0.00373 2.10072 A11 2.11081 -0.00075 0.00065 -0.00560 -0.00520 2.10561 A12 2.05266 -0.00067 -0.00305 0.00337 0.00007 2.05273 A13 1.94464 0.00224 0.00353 -0.00098 0.00254 1.94718 A14 1.90989 0.00014 0.00007 0.00105 0.00111 1.91101 A15 1.91938 -0.00199 -0.00254 -0.00401 -0.00653 1.91285 A16 1.89705 -0.00193 -0.00256 0.00226 -0.00031 1.89674 A17 1.90340 0.00050 0.00205 -0.00221 -0.00016 1.90324 A18 1.88848 0.00102 -0.00067 0.00412 0.00345 1.89193 A19 2.13980 -0.00057 0.00116 -0.00441 -0.00325 2.13655 A20 2.00408 0.00002 -0.00193 0.00523 0.00330 2.00738 A21 2.13669 0.00055 0.00059 -0.00029 0.00030 2.13698 A22 1.92511 -0.00003 0.00088 -0.00174 -0.00084 1.92427 A23 1.90324 0.00158 0.00030 0.00385 0.00415 1.90738 A24 1.90184 -0.00023 0.00136 -0.00203 -0.00065 1.90119 A25 1.97256 -0.00338 -0.00659 -0.00658 -0.01317 1.95939 A26 1.88362 0.00191 0.00325 0.00341 0.00668 1.89030 A27 1.87570 0.00022 0.00100 0.00326 0.00425 1.87995 A28 2.08844 -0.00791 -0.00300 -0.00389 -0.00689 2.08155 A29 2.12584 0.00027 0.00215 -0.00793 -0.00678 2.11906 A30 2.06682 -0.00050 0.00105 -0.01059 -0.01055 2.05627 A31 2.06905 -0.00007 0.00095 -0.00726 -0.00735 2.06170 A32 1.90555 0.00020 0.00097 -0.00203 -0.00106 1.90449 A33 1.90439 0.00073 0.00101 0.00081 0.00183 1.90622 A34 1.96898 -0.00237 -0.00538 0.00132 -0.00406 1.96492 A35 1.90246 -0.00014 0.00062 -0.00045 0.00017 1.90264 A36 1.89430 0.00092 0.00133 0.00084 0.00217 1.89647 A37 1.88719 0.00071 0.00157 -0.00053 0.00105 1.88824 A38 1.96046 0.00213 0.00388 0.00070 0.00459 1.96505 A39 1.89511 -0.00108 -0.00189 -0.00181 -0.00368 1.89143 A40 1.92013 -0.00312 -0.00730 -0.00016 -0.00746 1.91267 A41 1.88912 -0.00014 0.00140 -0.00137 0.00004 1.88916 A42 1.91212 0.00036 0.00003 0.00186 0.00189 1.91401 A43 1.88506 0.00190 0.00401 0.00072 0.00475 1.88982 A44 2.10299 0.00211 0.00176 0.00110 0.00286 2.10585 A45 2.01142 -0.00235 -0.00205 -0.00071 -0.00277 2.00865 A46 2.16874 0.00024 0.00029 -0.00043 -0.00014 2.16860 A47 2.17828 -0.00195 -0.00070 -0.00668 -0.00756 2.17073 A48 2.05721 0.00223 0.00362 0.00105 0.00447 2.06168 A49 2.04068 -0.00045 -0.00173 -0.00088 -0.00277 2.03791 A50 1.91049 0.00209 0.00977 -0.01540 -0.00565 1.90484 A51 1.96516 -0.00274 -0.00653 0.00679 0.00030 1.96546 A52 1.85339 0.00078 0.00167 0.00440 0.00609 1.85949 A53 1.95670 0.00062 0.00026 0.00116 0.00138 1.95808 A54 1.85813 -0.00135 -0.00321 -0.00302 -0.00617 1.85196 A55 1.91407 0.00068 -0.00186 0.00580 0.00395 1.91802 A56 1.68770 -0.00133 0.00071 -0.01240 -0.01170 1.67600 A57 1.87299 -0.00114 -0.00300 0.00011 -0.00285 1.87013 A58 1.90913 -0.00052 -0.00326 0.00381 0.00053 1.90966 A59 1.90896 -0.00128 -0.00810 0.00900 0.00088 1.90984 A60 1.92717 0.00060 0.00290 -0.00338 -0.00051 1.92666 A61 2.10992 0.00272 0.00878 0.00014 0.00889 2.11881 A62 2.03250 -0.00118 -0.00284 0.00150 -0.00135 2.03115 A63 1.88545 0.00296 0.00647 0.00076 0.00724 1.89269 A64 1.89085 -0.00308 -0.00719 -0.00252 -0.00974 1.88111 A65 1.90822 -0.00185 -0.00550 0.00492 -0.00061 1.90761 A66 1.89093 0.00317 0.00853 -0.00524 0.00328 1.89421 A67 1.84720 0.00004 0.00091 0.00045 0.00131 1.84851 A68 2.13894 0.00019 0.00182 -0.00337 -0.00154 2.13739 A69 2.08699 0.00000 -0.00057 0.00104 0.00048 2.08746 A70 2.05666 -0.00019 -0.00122 0.00233 0.00110 2.05777 A71 2.10999 0.00002 0.00055 -0.00117 -0.00063 2.10936 A72 2.09491 0.00003 0.00041 -0.00092 -0.00050 2.09441 A73 2.07780 -0.00005 -0.00090 0.00206 0.00117 2.07897 A74 2.11957 0.00013 0.00085 -0.00166 -0.00081 2.11876 A75 2.08107 -0.00017 -0.00027 0.00022 -0.00005 2.08102 A76 2.08254 0.00005 -0.00058 0.00145 0.00087 2.08340 A77 2.10486 0.00005 0.00026 -0.00025 0.00001 2.10487 A78 2.08303 0.00012 -0.00002 0.00029 0.00027 2.08330 A79 2.09527 -0.00016 -0.00024 -0.00004 -0.00028 2.09500 A80 2.09537 0.00019 0.00010 0.00026 0.00037 2.09574 A81 2.08999 -0.00006 -0.00030 0.00029 -0.00001 2.08999 A82 2.09782 -0.00013 0.00019 -0.00055 -0.00036 2.09746 A83 2.07987 -0.00020 -0.00054 0.00047 -0.00006 2.07981 A84 2.10132 0.00009 0.00014 -0.00006 0.00008 2.10140 A85 2.10197 0.00011 0.00039 -0.00042 -0.00002 2.10195 D1 1.01133 0.00031 -0.00128 0.02914 0.02786 1.03919 D2 -2.12358 0.00014 -0.00534 0.03012 0.02478 -2.09880 D3 -1.02561 0.00006 -0.00174 0.02730 0.02555 -1.00006 D4 2.12267 -0.00011 -0.00579 0.02828 0.02247 2.14514 D5 3.13561 0.00036 -0.00151 0.02854 0.02705 -3.12053 D6 0.00070 0.00019 -0.00557 0.02952 0.02397 0.02466 D7 -3.09686 0.00127 -0.00438 0.04445 0.04005 -3.05681 D8 -0.14662 -0.00006 0.00775 -0.01619 -0.00842 -0.15504 D9 0.05157 0.00108 -0.00852 0.04542 0.03688 0.08845 D10 3.00181 -0.00025 0.00361 -0.01522 -0.01159 2.99022 D11 -1.16066 -0.00037 0.02830 -0.03386 -0.00556 -1.16622 D12 3.02416 0.00053 0.02921 -0.03675 -0.00754 3.01662 D13 0.95201 0.00039 0.03149 -0.04001 -0.00850 0.94350 D14 2.16607 0.00093 0.01631 0.02572 0.04202 2.20809 D15 0.06771 0.00183 0.01721 0.02284 0.04004 0.10775 D16 -2.00444 0.00169 0.01949 0.01957 0.03908 -1.96537 D17 -0.87307 -0.00080 0.01800 -0.07457 -0.05659 -0.92966 D18 2.34449 -0.00073 0.02052 -0.08223 -0.06172 2.28277 D19 1.23285 -0.00050 0.01859 -0.07240 -0.05381 1.17904 D20 -1.83278 -0.00043 0.02111 -0.08006 -0.05894 -1.89173 D21 -2.99505 -0.00009 0.01748 -0.06742 -0.04994 -3.04498 D22 0.22250 -0.00002 0.02000 -0.07508 -0.05506 0.16744 D23 -1.16451 0.00384 0.00491 0.06355 0.06846 -1.09606 D24 1.01133 0.00065 -0.00259 0.05672 0.05413 1.06547 D25 3.05392 0.00167 -0.00044 0.06165 0.06121 3.11513 D26 2.99145 0.00222 0.00215 0.06270 0.06484 3.05629 D27 -1.11589 -0.00098 -0.00535 0.05587 0.05052 -1.06537 D28 0.92670 0.00005 -0.00320 0.06079 0.05760 0.98429 D29 0.92672 0.00212 0.00149 0.06177 0.06326 0.98998 D30 3.10256 -0.00107 -0.00601 0.05494 0.04893 -3.13169 D31 -1.13803 -0.00005 -0.00386 0.05986 0.05601 -1.08202 D32 3.11433 0.00051 -0.00556 0.03878 0.03312 -3.13574 D33 -0.25171 -0.00110 0.02469 -0.09501 -0.07021 -0.32192 D34 0.04855 0.00063 -0.00307 0.03134 0.02816 0.07671 D35 2.96569 -0.00098 0.02718 -0.10245 -0.07516 2.89053 D36 1.89508 -0.00003 0.01422 0.00228 0.01652 1.91160 D37 -0.24050 0.00033 0.01778 0.00323 0.02100 -0.21951 D38 -2.31222 0.00082 0.01840 0.00088 0.01927 -2.29295 D39 -3.00694 0.00147 0.01080 -0.01997 -0.00917 -3.01612 D40 -1.03931 -0.00072 0.00161 -0.01503 -0.01341 -1.05273 D41 1.27892 0.00155 0.00826 -0.01191 -0.00365 1.27526 D42 -2.75758 -0.00112 0.01591 -0.07502 -0.05908 -2.81667 D43 -0.67995 -0.00074 0.01784 -0.07628 -0.05842 -0.73836 D44 1.41793 -0.00088 0.01705 -0.07553 -0.05846 1.35947 D45 0.60873 0.00055 -0.01438 0.05934 0.04495 0.65368 D46 2.68637 0.00092 -0.01245 0.05809 0.04561 2.73198 D47 -1.49894 0.00079 -0.01324 0.05883 0.04557 -1.45337 D48 -2.67062 0.00021 0.00140 -0.00189 -0.00050 -2.67112 D49 0.47953 0.00033 0.00153 0.00313 0.00465 0.48419 D50 1.52393 -0.00022 -0.00151 0.00057 -0.00095 1.52298 D51 -1.60910 -0.00010 -0.00138 0.00559 0.00421 -1.60490 D52 -0.53565 -0.00009 -0.00115 0.00087 -0.00028 -0.53592 D53 2.61451 0.00003 -0.00102 0.00589 0.00488 2.61939 D54 2.94981 -0.00077 0.01286 -0.04234 -0.02958 2.92023 D55 -0.06060 0.00082 -0.00148 0.01826 0.01688 -0.04372 D56 -0.18286 -0.00065 0.01299 -0.03712 -0.02423 -0.20709 D57 3.08992 0.00094 -0.00135 0.02349 0.02223 3.11215 D58 -1.86614 -0.00069 0.00457 -0.01821 -0.01365 -1.87979 D59 2.22818 -0.00110 0.00167 -0.01295 -0.01137 2.21681 D60 0.13326 -0.00086 0.00657 -0.02683 -0.02039 0.11287 D61 1.14539 -0.00209 0.01899 -0.07816 -0.05903 1.08636 D62 -1.04348 -0.00249 0.01609 -0.07290 -0.05675 -1.10023 D63 -3.13840 -0.00225 0.02099 -0.08678 -0.06577 3.07902 D64 -1.12109 0.00086 -0.00446 0.03107 0.02664 -1.09445 D65 -3.05903 0.00299 0.00054 0.03383 0.03443 -3.02460 D66 0.86157 -0.00015 -0.00689 0.02863 0.02178 0.88335 D67 1.07265 -0.00069 -0.00534 0.02914 0.02378 1.09642 D68 -0.86529 0.00145 -0.00034 0.03190 0.03157 -0.83372 D69 3.05531 -0.00170 -0.00777 0.02670 0.01891 3.07422 D70 -3.11744 -0.00036 -0.00948 0.03498 0.02546 -3.09198 D71 1.22781 0.00178 -0.00448 0.03774 0.03325 1.26106 D72 -1.13478 -0.00137 -0.01192 0.03254 0.02059 -1.11419 D73 -0.97810 0.00115 -0.00275 0.00505 0.00230 -0.97580 D74 1.17604 0.00026 -0.00691 0.01328 0.00640 1.18244 D75 -3.11366 0.00025 -0.00632 0.01293 0.00664 -3.10702 D76 3.14157 0.00001 -0.01086 0.01939 0.00851 -3.13311 D77 -0.98748 -0.00089 -0.01501 0.02762 0.01261 -0.97487 D78 1.00600 -0.00089 -0.01442 0.02726 0.01285 1.01886 D79 1.08142 0.00086 -0.00584 0.01864 0.01276 1.09418 D80 -3.04763 -0.00003 -0.00999 0.02687 0.01687 -3.03076 D81 -1.05415 -0.00004 -0.00941 0.02652 0.01711 -1.03704 D82 -0.67090 0.00156 -0.00160 0.04138 0.03974 -0.63116 D83 2.50867 0.00157 -0.00297 0.04157 0.03858 2.54724 D84 -2.81322 -0.00003 -0.00372 0.03524 0.03155 -2.78167 D85 0.36635 -0.00002 -0.00508 0.03543 0.03038 0.39673 D86 1.46462 -0.00082 -0.00639 0.03493 0.02855 1.49317 D87 -1.63900 -0.00080 -0.00775 0.03512 0.02738 -1.61162 D88 -3.09960 0.00010 -0.00191 0.00506 0.00315 -3.09645 D89 0.07574 -0.00004 -0.00452 0.00623 0.00172 0.07745 D90 0.00464 0.00008 -0.00056 0.00484 0.00429 0.00893 D91 -3.10320 -0.00006 -0.00317 0.00602 0.00285 -3.10035 D92 3.09701 -0.00008 0.00186 -0.00435 -0.00249 3.09452 D93 -0.04152 -0.00003 0.00245 -0.00452 -0.00207 -0.04359 D94 -0.00838 -0.00007 0.00050 -0.00405 -0.00355 -0.01193 D95 3.13626 -0.00002 0.00110 -0.00422 -0.00313 3.13314 D96 0.00279 -0.00007 -0.00012 -0.00236 -0.00247 0.00031 D97 -3.13265 -0.00006 -0.00017 -0.00233 -0.00250 -3.13515 D98 3.11096 0.00007 0.00249 -0.00358 -0.00109 3.10987 D99 -0.02448 0.00008 0.00244 -0.00355 -0.00111 -0.02559 D100 0.00468 0.00004 0.00023 0.00073 0.00096 0.00565 D101 -3.13950 0.00001 -0.00007 0.00059 0.00052 -3.13897 D102 -3.13997 -0.00001 -0.00036 0.00090 0.00054 -3.13943 D103 -0.00096 -0.00004 -0.00066 0.00076 0.00010 -0.00086 D104 -0.00661 0.00004 0.00085 -0.00107 -0.00022 -0.00683 D105 -3.14099 0.00002 0.00040 -0.00053 -0.00012 -3.14111 D106 3.12878 0.00003 0.00091 -0.00110 -0.00019 3.12859 D107 -0.00560 0.00001 0.00046 -0.00055 -0.00009 -0.00569 D108 0.00292 -0.00002 -0.00090 0.00187 0.00096 0.00389 D109 3.13730 0.00000 -0.00046 0.00133 0.00087 3.13817 D110 -3.13607 0.00001 -0.00061 0.00201 0.00141 -3.13467 D111 -0.00170 0.00003 -0.00016 0.00147 0.00131 -0.00039 Item Value Threshold Converged? Maximum Force 0.008329 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.479065 0.001800 NO RMS Displacement 0.112555 0.001200 NO Predicted change in Energy=-1.640845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997347 -4.001626 -1.516032 2 6 0 0.241903 -3.545759 -0.775307 3 8 0 1.330260 -4.022988 -1.010640 4 7 0 0.046477 -2.596998 0.144408 5 6 0 1.163586 -2.014005 0.835362 6 6 0 1.856342 -3.031617 1.743337 7 8 0 1.260082 -3.670612 2.566097 8 6 0 0.677985 -0.840123 1.694262 9 8 0 0.137479 0.161893 0.883121 10 1 0 -0.847976 -2.131502 0.222802 11 7 0 3.200728 -3.095369 1.609659 12 6 0 3.990919 -4.011766 2.392761 13 1 0 3.602410 -2.718741 0.783915 14 6 0 -0.317929 4.985621 0.833305 15 6 0 -1.276025 4.005128 0.185324 16 8 0 -2.424751 4.310891 -0.017726 17 7 0 -0.749268 2.807518 -0.112718 18 6 0 -1.526536 1.641001 -0.487028 19 15 0 -1.508215 0.429296 0.905348 20 8 0 -2.166313 -0.838439 0.469254 21 8 0 -1.878917 1.090817 2.165002 22 6 0 -1.054455 1.016329 -1.803957 23 6 0 -1.021268 1.935114 -3.012879 24 6 0 -1.974320 2.928154 -3.223275 25 6 0 -0.033646 1.765306 -3.978470 26 6 0 -1.942878 3.712713 -4.364395 27 6 0 -0.001110 2.546188 -5.123166 28 6 0 -0.959732 3.524680 -5.322957 29 1 0 0.218410 2.661456 0.071113 30 1 0 -1.126552 -5.064347 -1.340127 31 1 0 1.882013 -1.636360 0.113139 32 1 0 -0.032245 -1.202667 2.426628 33 1 0 1.523969 -0.423848 2.232431 34 1 0 5.025435 -3.686409 2.383412 35 1 0 3.630947 -4.011055 3.411322 36 1 0 0.715051 4.808310 0.550112 37 1 0 -0.069912 0.593305 -1.648880 38 1 0 -2.728772 3.113704 -2.482401 39 1 0 0.718432 1.009198 -3.833758 40 1 0 -2.687554 4.477046 -4.499680 41 1 0 0.773346 2.390580 -5.853765 42 1 0 -0.938076 4.136069 -6.207714 43 1 0 -1.707420 0.177348 -2.025887 44 1 0 -2.550750 1.971702 -0.583251 45 1 0 3.943427 -5.028779 2.017463 46 1 0 -0.843374 -3.860174 -2.576633 47 1 0 -1.892169 -3.474577 -1.216674 48 1 0 -0.397481 4.880836 1.908004 49 1 0 -0.599205 5.995157 0.569441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514011 0.000000 3 O 2.381939 1.211466 0.000000 4 N 2.412386 1.335745 2.239571 0.000000 5 C 3.761559 2.406247 2.733407 1.437092 0.000000 6 C 4.439363 3.035510 2.973881 2.453789 1.529661 7 O 4.676466 3.495320 3.594738 2.913771 2.397729 8 C 4.807060 3.689093 4.227598 2.426409 1.533466 9 O 4.937475 4.063000 4.745764 2.857527 2.406182 10 H 2.557972 2.045527 3.137485 1.011375 2.106044 11 N 5.311787 3.826952 3.350387 3.513493 2.432864 12 C 6.337315 4.930409 4.319996 4.755552 3.796096 13 H 5.300312 3.795805 3.175554 3.615031 2.539125 14 C 9.314054 8.699741 9.341932 7.622564 7.154695 15 C 8.190262 7.761625 8.524887 6.733406 6.527191 16 O 8.566233 8.331382 9.194537 7.338405 7.321764 17 N 6.956672 6.464176 7.196284 5.468832 5.273040 18 C 5.760046 5.487528 6.365235 4.564397 4.727001 19 P 5.075150 4.657100 5.617009 3.486339 3.621207 20 O 3.913259 3.831191 4.955549 2.845083 3.550243 21 O 6.345089 5.885672 6.821621 4.624924 4.545843 22 C 5.026534 4.852970 5.631247 4.250214 4.590059 23 C 6.122582 6.053289 6.711008 5.625708 5.931112 24 C 7.203542 7.267445 8.008394 6.778807 7.123477 25 C 6.344275 6.208349 6.646247 6.002853 6.236148 26 C 8.277574 8.386909 9.044456 8.006204 8.335640 27 C 7.541735 7.488308 7.863808 7.362198 7.593150 28 C 8.434417 8.492124 8.989296 8.269189 8.550463 29 H 6.956563 6.264703 6.862084 5.261776 4.830877 30 H 1.084902 2.120802 2.688665 3.109285 4.391136 31 H 4.066865 2.669288 2.695051 2.071955 1.086443 32 H 4.930534 3.977138 4.650316 2.675610 2.149514 33 H 5.762682 4.520676 4.848591 3.356398 2.147155 34 H 7.181847 5.734061 5.028636 5.566864 4.484112 35 H 6.760178 5.406475 4.984681 5.051802 4.087988 36 H 9.209573 8.471781 8.989229 7.446487 6.842991 37 H 4.689475 4.241723 4.866004 3.661620 3.806710 38 H 7.386449 7.489161 8.341115 6.871263 7.242334 39 H 5.781359 5.507162 5.802346 5.411283 5.580197 40 H 9.145865 9.317622 10.028300 8.892951 9.242711 41 H 7.925376 7.830280 8.056045 7.834689 8.018546 42 H 9.393481 9.482293 9.936052 9.308759 9.583596 43 H 4.269425 4.384671 5.282145 3.934887 4.607760 44 H 6.242098 6.186936 7.154104 5.305478 5.629797 45 H 6.160510 4.868284 4.124277 4.960656 4.267756 46 H 1.081014 2.126372 2.683939 3.129139 4.367830 47 H 1.080788 2.180399 3.275249 2.526071 3.960021 48 H 9.538449 8.866594 9.527941 7.695803 7.150268 49 H 10.219755 9.671861 10.323891 8.626859 8.205171 6 7 8 9 10 6 C 0.000000 7 O 1.200322 0.000000 8 C 2.488691 3.018377 0.000000 9 O 3.727327 4.333675 1.397903 0.000000 10 H 3.230413 3.507677 2.482219 2.582015 0.000000 11 N 1.352520 2.238702 3.384897 4.530023 4.386846 12 C 2.436978 2.757517 4.639262 5.877707 5.626634 13 H 2.016714 3.093337 3.593077 4.507066 4.523896 14 C 8.356538 8.967890 5.972636 4.845434 7.162898 15 C 7.858429 8.427153 5.437969 4.153958 6.151655 16 O 8.679949 9.162888 6.252265 4.958904 6.636904 17 N 6.658051 7.292441 4.313642 2.962659 4.951387 18 C 6.184800 6.730530 3.971638 2.614194 3.898215 19 P 4.899019 5.218314 2.648260 1.667425 2.731204 20 O 4.755531 4.915093 3.096882 2.545468 1.862999 21 O 5.578927 5.717114 3.238498 2.563586 3.901066 22 C 6.118979 6.813360 4.322649 3.061234 3.749564 23 C 7.454573 8.231264 5.722462 4.434616 5.199715 24 C 8.652172 9.355314 6.739199 5.382786 6.224486 25 C 7.702052 8.605481 6.282879 5.122039 5.787827 26 C 9.860246 10.620930 8.019012 6.668780 7.509730 27 C 9.039408 9.968148 7.642355 6.463710 7.153834 28 C 10.042302 10.905823 8.424665 7.143361 7.922142 29 H 6.155505 6.885137 3.886757 2.629396 4.912499 30 H 4.747357 4.785092 5.505265 5.818435 3.334956 31 H 2.145915 3.246843 2.140941 2.621065 2.776694 32 H 2.716377 2.789321 1.082694 2.067183 2.526856 33 H 2.673975 3.274514 1.085633 2.021407 3.546944 34 H 3.298727 3.769815 5.241812 6.399407 6.448482 35 H 2.625013 2.539942 4.660804 6.000801 5.810347 36 H 8.011915 8.732317 5.763267 4.694004 7.121178 37 H 5.325190 6.141327 3.713578 2.576849 3.396049 38 H 8.754719 9.350146 6.684553 5.315573 6.194167 39 H 6.980474 7.946833 5.829291 4.827461 5.364076 40 H 10.770436 11.484484 8.829725 7.454925 8.328193 41 H 9.396226 10.386002 8.210922 7.124395 7.746133 42 H 11.063621 11.948051 9.477096 8.199441 8.980095 43 H 6.099583 6.685745 4.534855 3.444737 3.335571 44 H 7.061776 7.501769 4.849552 3.556997 4.515024 45 H 2.901676 3.057116 5.320941 6.535675 5.879844 46 H 5.161116 5.559509 5.447548 5.395275 3.290162 47 H 4.796792 4.927928 4.692503 4.663960 2.228515 48 H 8.228837 8.735437 5.825091 4.858497 7.226046 49 H 9.428171 10.043439 7.043968 5.887960 8.137852 11 12 13 14 15 11 N 0.000000 12 C 1.441330 0.000000 13 H 0.992497 2.100295 0.000000 14 C 8.847941 10.097081 8.644576 0.000000 15 C 8.513936 9.842970 8.328737 1.516309 0.000000 16 O 9.441773 10.781367 9.294354 2.370277 1.205940 17 N 7.308428 8.674642 7.090881 2.413534 1.341854 18 C 7.012583 8.407690 6.850455 3.793480 2.470609 19 P 5.923974 7.223289 6.003613 4.709784 3.654986 20 O 5.932907 7.188977 6.075583 6.121171 4.932887 21 O 6.605706 7.780951 6.816530 4.402227 3.574327 22 C 6.831209 8.267405 6.506475 4.822126 3.597117 23 C 8.031119 9.471449 7.579737 4.959174 3.818162 24 C 9.296300 10.737151 8.890720 4.840727 3.642257 25 C 8.081740 9.495487 7.483842 5.796933 4.888507 26 C 10.416141 11.854816 9.930706 5.592570 4.607618 27 C 9.349324 10.743938 8.694736 6.444436 5.651016 28 C 10.449672 11.867572 9.853290 6.359703 5.538234 29 H 6.663511 8.009604 6.395785 2.504064 2.012917 30 H 5.594950 6.421128 5.690035 10.314046 9.198083 31 H 2.471294 3.909823 2.140387 7.014913 6.465663 32 H 3.834302 4.906937 4.267049 6.396499 5.804443 33 H 3.215025 4.357143 3.418282 5.883239 5.625517 34 H 2.068230 1.084513 2.349419 10.303323 10.183306 35 H 2.066291 1.080299 2.928166 10.157754 9.937033 36 H 8.352805 9.587512 8.065234 1.085673 2.177741 37 H 5.909439 7.350638 5.511269 5.051257 4.057037 38 H 9.510863 10.940465 9.207068 4.506678 3.165733 39 H 7.255347 8.642268 6.598315 6.218317 5.395042 40 H 11.372658 12.812793 10.920594 5.857858 4.915728 41 H 9.575517 10.924651 8.841242 7.255483 6.578548 42 H 11.425179 12.831616 10.792928 7.119148 6.403303 43 H 6.929487 8.339316 6.669079 5.764126 4.441560 44 H 7.972676 9.351575 7.856893 4.009468 2.520011 45 H 2.110920 1.085090 2.640873 10.947584 10.592964 46 H 5.870667 6.934569 5.688685 9.494833 8.347369 47 H 5.836914 6.922956 5.896104 8.846220 7.634869 48 H 8.755339 9.928313 8.661194 1.082722 2.122812 49 H 9.907533 11.159401 9.676342 1.080696 2.136784 16 17 18 19 20 16 O 0.000000 17 N 2.253086 0.000000 18 C 2.855757 1.450867 0.000000 19 P 4.093761 2.695997 1.845881 0.000000 20 O 5.178758 3.954707 2.733388 1.493460 0.000000 21 O 3.928246 3.067764 2.731325 1.470291 2.584606 22 C 3.990296 2.482294 1.532115 2.809064 3.137496 23 C 4.072471 3.040725 2.592628 4.225768 4.596626 24 C 3.519999 3.345276 3.056848 4.848410 5.278149 25 C 5.280614 4.067230 3.799255 5.273610 5.577634 26 C 4.414017 4.507864 4.415802 6.224143 6.642821 27 C 5.920618 5.072733 4.963876 6.564722 6.886142 28 C 5.559666 5.263574 5.220702 6.976678 7.351350 29 H 3.116862 0.995755 2.097066 2.942741 4.253785 30 H 9.556629 7.975910 6.771223 5.947096 4.713095 31 H 7.344054 5.169400 4.766497 4.048231 4.141550 32 H 6.488318 4.800415 4.336905 2.675086 2.918600 33 H 6.563029 4.594459 4.578716 3.418061 4.110822 34 H 11.190511 9.041512 8.919027 7.862079 7.968449 35 H 10.848255 8.837312 8.587345 7.239310 7.233912 36 H 3.229276 2.566465 4.016493 4.923908 6.339919 37 H 4.693226 2.779219 2.137597 2.935932 3.306248 38 H 2.756865 3.102835 2.756037 4.491398 4.964681 39 H 5.944987 4.385686 4.079174 5.268147 5.500130 40 H 4.492726 5.078357 5.049009 6.854885 7.294956 41 H 6.926382 5.954143 5.886696 7.398498 7.684317 42 H 6.368415 6.240967 6.268803 8.041199 8.416424 43 H 4.651177 3.390584 2.131451 2.948779 2.732788 44 H 2.409875 2.040914 1.080573 2.383657 3.025301 45 H 11.485866 9.379051 8.982145 7.794087 7.568674 46 H 8.707184 7.108998 5.924195 5.564689 4.489819 47 H 7.895228 6.479943 5.180271 4.459891 3.141135 48 H 2.853611 2.916457 4.184193 4.696303 6.157018 49 H 2.552280 3.263266 4.575450 5.649597 7.011697 21 22 23 24 25 21 O 0.000000 22 C 4.054370 0.000000 23 C 5.315906 1.518802 0.000000 24 C 5.693719 2.552585 1.392373 0.000000 25 C 6.449978 2.516252 1.391617 2.385110 0.000000 26 C 7.036438 3.823039 2.415744 1.385163 2.754360 27 C 7.665615 3.803571 2.422281 2.765690 1.386060 28 C 7.927050 4.322518 2.804812 2.407052 2.400141 29 H 3.354111 2.800449 3.402261 3.966382 4.155207 30 H 7.123063 6.098768 7.197336 8.255001 7.402665 31 H 5.078605 4.397142 5.563852 6.843811 5.655293 32 H 2.956131 4.885356 6.357049 7.263384 7.059331 33 H 3.725371 5.001481 6.289373 7.296483 6.767116 34 H 8.398789 8.752992 9.863270 11.143785 9.787187 35 H 7.611899 8.627092 9.913142 11.117082 10.069986 36 H 4.812099 4.801240 4.895402 5.000615 5.507130 37 H 4.250378 1.082739 2.136826 3.399561 2.608044 38 H 5.139327 2.768141 2.141507 1.073555 3.364536 39 H 6.537431 2.695046 2.134881 3.362439 1.076226 40 H 7.519204 4.680865 3.383564 2.130019 3.829938 41 H 8.545438 4.650846 3.390977 3.841631 2.135166 42 H 8.958857 5.398092 3.880476 3.382268 3.377579 43 H 4.292713 1.086050 2.129484 3.011961 3.022534 44 H 2.963142 2.154474 2.871193 2.866496 4.231540 45 H 8.448131 8.724988 9.922114 11.215964 9.895853 46 H 6.933092 4.941849 5.814406 6.912206 5.853787 47 H 5.681437 4.605965 5.766245 6.710303 6.207898 48 H 4.077370 5.398582 5.769010 5.712216 6.670044 49 H 5.313759 5.534347 5.430939 5.067755 6.236586 26 27 28 29 30 26 C 0.000000 27 C 2.388928 0.000000 28 C 1.385920 1.384312 0.000000 29 H 5.044803 5.200193 5.588306 0.000000 30 H 9.319301 8.573112 9.469010 7.967971 0.000000 31 H 7.955544 6.961231 8.016420 4.608748 4.786913 32 H 8.598225 8.429369 9.124917 4.532409 5.504410 33 H 8.523396 8.077857 8.879388 3.986839 6.428271 34 H 12.199889 10.975432 12.133019 8.291538 7.321912 35 H 12.295767 11.358994 12.415686 8.205170 6.805842 36 H 5.693619 6.149485 6.240636 2.255010 10.219289 37 H 4.540125 3.986119 4.783679 2.705320 5.763753 38 H 2.125639 3.838731 3.371522 3.925665 8.411446 39 H 3.830553 2.131349 3.370697 4.269426 6.819832 40 H 1.075662 3.366590 2.137792 5.712543 10.171416 41 H 3.368105 1.075998 2.138106 5.956972 8.919556 42 H 2.141654 2.140531 1.075667 6.552527 10.410407 43 H 4.245335 4.256293 4.757557 3.778495 5.318181 44 H 4.206861 5.238466 5.235255 2.927833 7.218531 45 H 12.320324 11.132299 12.291640 8.763775 6.081066 46 H 7.858347 6.945193 7.879842 7.118259 1.749048 47 H 7.846519 7.422021 8.168269 6.615425 1.768836 48 H 6.564736 7.419235 7.378488 2.946038 10.487544 49 H 5.599799 6.682730 6.399499 3.468485 11.235532 31 32 33 34 35 31 H 0.000000 32 H 3.033926 0.000000 33 H 2.467748 1.751021 0.000000 34 H 4.386108 5.634800 4.788252 0.000000 35 H 4.424473 4.719708 4.324025 1.762553 0.000000 36 H 6.564031 6.341262 5.555180 9.700548 9.719576 37 H 3.447625 4.453841 4.317364 7.780609 7.778311 38 H 7.110504 7.071130 7.268406 11.403745 11.222486 39 H 4.891921 6.681938 6.284995 8.902371 9.283150 40 H 8.918114 9.342567 9.331506 13.172287 13.211936 41 H 7.283497 9.062302 8.594825 11.084274 11.618462 42 H 9.012603 10.191884 9.904068 13.059941 13.408111 43 H 4.555106 4.953336 5.379273 8.927590 8.695063 44 H 5.757817 5.047659 5.501823 9.910292 9.484902 45 H 4.402771 5.532858 5.206282 1.762560 1.753923 46 H 4.428087 5.723015 6.367083 7.686036 7.476491 47 H 4.403623 4.679160 5.733522 7.801201 7.225715 48 H 7.133826 6.116484 5.651274 10.150454 9.876939 49 H 8.037705 7.455150 6.962545 11.342830 11.229192 36 37 38 39 40 36 H 0.000000 37 H 4.818505 0.000000 38 H 4.891599 3.757221 0.000000 39 H 5.800998 2.359692 4.258911 0.000000 40 H 6.098185 5.482933 2.435121 4.906135 0.000000 41 H 6.845324 4.649983 4.914655 2.447787 4.262008 42 H 6.989488 5.838480 4.257907 4.261104 2.468667 43 H 5.826658 1.731066 3.142253 3.137695 5.056453 44 H 4.471724 3.031518 2.223203 4.709539 4.651224 45 H 10.456760 7.820280 11.448452 9.005251 13.296758 46 H 9.346006 4.614374 7.224859 5.265964 8.752620 47 H 8.861453 4.478291 6.760727 5.811076 8.639392 48 H 1.756947 5.580470 5.275730 7.014462 6.816590 49 H 1.770947 5.863540 4.706545 6.781159 5.688747 41 42 43 44 45 41 H 0.000000 42 H 2.470016 0.000000 43 H 5.070034 5.809564 0.000000 44 H 6.245270 6.238572 2.451960 0.000000 45 H 11.271758 13.246775 8.682426 9.896706 0.000000 46 H 7.240532 8.782575 4.165511 6.395270 6.736826 47 H 7.937736 9.151105 3.745066 5.522401 6.850501 48 H 8.235125 8.167729 6.270106 4.393857 10.819239 49 H 7.492293 7.035685 6.466124 4.617945 12.010805 46 47 48 49 46 H 0.000000 47 H 1.760155 0.000000 48 H 9.834432 9.044923 0.000000 49 H 10.348186 9.723057 1.753327 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.617082 2.708567 -2.194146 2 6 0 3.024021 1.997383 -0.921021 3 8 0 3.702523 2.545365 -0.080189 4 7 0 2.589187 0.740239 -0.799688 5 6 0 2.825711 0.003485 0.411296 6 6 0 4.314923 -0.280564 0.614836 7 8 0 4.990211 -0.807656 -0.225958 8 6 0 2.074611 -1.332152 0.352644 9 8 0 0.696562 -1.109496 0.278232 10 1 0 1.920141 0.360579 -1.456282 11 7 0 4.793375 0.027271 1.841877 12 6 0 6.179144 -0.177792 2.181034 13 1 0 4.260953 0.648018 2.404238 14 6 0 -3.435307 -3.220330 1.674752 15 6 0 -3.270012 -2.329781 0.458696 16 8 0 -4.026375 -2.419183 -0.476298 17 7 0 -2.233538 -1.479284 0.513005 18 6 0 -1.728202 -0.730258 -0.622164 19 15 0 -0.107293 -1.442628 -1.144142 20 8 0 0.496255 -0.580141 -2.203515 21 8 0 -0.218420 -2.898932 -1.313214 22 6 0 -1.636191 0.773225 -0.342076 23 6 0 -2.916792 1.455649 0.106387 24 6 0 -4.167744 1.096885 -0.388700 25 6 0 -2.853052 2.509233 1.013302 26 6 0 -5.308851 1.777065 0.003609 27 6 0 -3.992357 3.194335 1.405453 28 6 0 -5.228679 2.831779 0.899111 29 1 0 -1.681855 -1.463942 1.341823 30 1 0 3.518209 2.999002 -2.723891 31 1 0 2.453343 0.569313 1.260731 32 1 0 2.442134 -1.912626 -0.484136 33 1 0 2.281035 -1.892412 1.259341 34 1 0 6.282984 -0.187409 3.260522 35 1 0 6.504380 -1.129916 1.787682 36 1 0 -3.043532 -2.766889 2.580063 37 1 0 -0.864779 0.936860 0.399862 38 1 0 -4.260639 0.264827 -1.060691 39 1 0 -1.897948 2.799374 1.415615 40 1 0 -6.263785 1.475816 -0.389327 41 1 0 -3.912115 4.006578 2.106590 42 1 0 -6.116936 3.357479 1.201929 43 1 0 -1.285547 1.258518 -1.248191 44 1 0 -2.412108 -0.910940 -1.439026 45 1 0 6.825677 0.594294 1.776931 46 1 0 2.082269 3.611647 -1.935276 47 1 0 1.996486 2.104912 -2.841112 48 1 0 -2.897258 -4.143056 1.497645 49 1 0 -4.480757 -3.458223 1.810199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762206 0.1039551 0.0890622 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2644.3994215918 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73193423 A.U. after 13 cycles Convg = 0.4952D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098113 -0.002181701 0.001299705 2 6 -0.002627101 0.001256931 -0.000390455 3 8 0.001161997 -0.000492981 -0.000376961 4 7 -0.000286681 0.000203398 -0.001382228 5 6 -0.000139108 0.001684375 0.001496250 6 6 -0.001551726 -0.002688205 -0.001590847 7 8 -0.000366403 0.000664683 0.001219785 8 6 0.001604486 -0.001345392 0.000691263 9 8 -0.003855472 0.000338521 -0.000271516 10 1 0.001137482 -0.000825294 0.000950185 11 7 0.002834219 0.003880750 0.002937194 12 6 0.000629369 -0.000350976 0.000449438 13 1 -0.000689931 -0.001703258 -0.001677910 14 6 0.002403783 -0.000790017 -0.001558606 15 6 -0.003340944 0.002742392 0.000312655 16 8 0.000286653 -0.000309677 0.000079271 17 7 0.005317827 0.001546309 -0.006443310 18 6 -0.002837591 -0.002279370 0.002818521 19 15 -0.001997038 -0.003860495 0.000281774 20 8 0.004424175 0.003510188 -0.001268260 21 8 0.001285036 0.000535139 0.000340846 22 6 -0.000754921 0.000464032 -0.002176301 23 6 0.001086106 0.000527264 0.000726894 24 6 0.000127973 0.000244038 -0.000024118 25 6 -0.000677584 0.000283866 -0.000272875 26 6 0.000400504 -0.000378559 -0.000160853 27 6 -0.000442508 -0.000069164 0.000379117 28 6 -0.000049110 -0.000160483 0.000396018 29 1 -0.002711821 -0.002114879 0.003980858 30 1 -0.000313016 0.000355747 -0.000301120 31 1 -0.000650655 0.000516561 0.000046401 32 1 -0.000405278 0.000541611 -0.000629550 33 1 -0.000198648 -0.000297430 -0.000056415 34 1 -0.000407817 0.000040787 0.000063153 35 1 0.000322633 0.000099917 -0.000197076 36 1 -0.000359317 0.000607166 0.000298185 37 1 0.001490339 -0.000043826 -0.001542766 38 1 -0.000116470 0.000195893 -0.000275628 39 1 0.000306075 -0.000345770 0.000069042 40 1 -0.000297469 0.000380066 -0.000098383 41 1 0.000418552 -0.000058793 -0.000380494 42 1 0.000038322 0.000331940 -0.000466127 43 1 -0.000087346 0.000183711 0.002052937 44 1 0.000487175 -0.000260687 0.001728480 45 1 -0.000727132 -0.000578593 -0.000870781 46 1 0.001283871 -0.000019770 -0.002292198 47 1 -0.000148590 0.000813052 0.001389099 48 1 -0.000268753 -0.000892596 0.001766655 49 1 -0.000640037 0.000099581 -0.001068948 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443310 RMS 0.001532047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004558840 RMS 0.000854818 Search for a local minimum. Step number 10 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.20D+00 RLast= 3.50D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00297 0.00343 0.00354 0.00463 Eigenvalues --- 0.00556 0.00895 0.01043 0.01066 0.01220 Eigenvalues --- 0.01236 0.01273 0.01332 0.01428 0.01748 Eigenvalues --- 0.01913 0.01962 0.01980 0.01999 0.02020 Eigenvalues --- 0.02052 0.02146 0.02155 0.02424 0.02500 Eigenvalues --- 0.02575 0.02883 0.03595 0.03793 0.04186 Eigenvalues --- 0.04830 0.05212 0.05238 0.05276 0.05292 Eigenvalues --- 0.05366 0.05984 0.06314 0.06762 0.06898 Eigenvalues --- 0.07116 0.07349 0.07414 0.07462 0.07731 Eigenvalues --- 0.07827 0.09245 0.09905 0.11349 0.12260 Eigenvalues --- 0.13270 0.14841 0.15037 0.15474 0.15748 Eigenvalues --- 0.15967 0.15989 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16067 0.16209 0.16907 Eigenvalues --- 0.17120 0.17609 0.19214 0.19643 0.20170 Eigenvalues --- 0.21937 0.21995 0.22000 0.22123 0.22150 Eigenvalues --- 0.22344 0.23457 0.24379 0.24831 0.24952 Eigenvalues --- 0.24976 0.24997 0.25040 0.25334 0.25619 Eigenvalues --- 0.26019 0.26543 0.28870 0.29308 0.29385 Eigenvalues --- 0.30062 0.30127 0.30844 0.32667 0.32689 Eigenvalues --- 0.33677 0.33693 0.34830 0.34842 0.34870 Eigenvalues --- 0.34892 0.35235 0.35540 0.38629 0.39272 Eigenvalues --- 0.41577 0.41998 0.42908 0.44755 0.45986 Eigenvalues --- 0.46455 0.47005 0.50007 0.50043 0.50049 Eigenvalues --- 0.50053 0.50056 0.50059 0.50065 0.50070 Eigenvalues --- 0.50110 0.50462 0.51526 0.51869 0.53555 Eigenvalues --- 0.56152 0.56909 0.58639 0.58859 0.59069 Eigenvalues --- 0.74853 0.87381 0.88824 0.90169 0.96319 Eigenvalues --- 1.355121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26202505D-03. Quartic linear search produced a step of 0.53046. Iteration 1 RMS(Cart)= 0.09810621 RMS(Int)= 0.00561169 Iteration 2 RMS(Cart)= 0.00859547 RMS(Int)= 0.00071944 Iteration 3 RMS(Cart)= 0.00007068 RMS(Int)= 0.00071758 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00071758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86107 -0.00033 0.00042 -0.00129 -0.00087 2.86020 R2 2.05017 -0.00036 0.00021 -0.00058 -0.00038 2.04979 R3 2.04282 0.00243 -0.00117 0.00100 -0.00016 2.04266 R4 2.04239 0.00090 -0.00027 0.00060 0.00033 2.04273 R5 2.28934 0.00131 0.00042 0.00232 0.00273 2.29207 R6 2.52419 0.00055 -0.00017 0.00101 0.00084 2.52503 R7 2.71571 0.00081 0.00076 0.00331 0.00407 2.71978 R8 1.91122 -0.00131 -0.00012 -0.00258 -0.00270 1.90852 R9 2.89064 0.00064 0.00094 0.00160 0.00255 2.89319 R10 2.89783 -0.00115 -0.00289 -0.00133 -0.00422 2.89361 R11 2.05308 -0.00028 -0.00082 -0.00155 -0.00237 2.05071 R12 2.26828 0.00066 0.00121 0.00105 0.00226 2.27054 R13 2.55589 0.00181 0.00055 0.00309 0.00364 2.55953 R14 2.64165 0.00090 -0.00355 0.00190 -0.00165 2.64001 R15 2.04599 -0.00034 -0.00021 -0.00073 -0.00094 2.04505 R16 2.05155 -0.00030 0.00005 -0.00049 -0.00043 2.05112 R17 3.15098 -0.00344 0.00179 -0.00135 0.00044 3.15142 R18 2.72372 0.00010 -0.00031 0.00159 0.00128 2.72500 R19 1.87555 0.00047 0.00008 0.00152 0.00160 1.87715 R20 2.04943 -0.00038 -0.00046 -0.00095 -0.00141 2.04802 R21 2.04147 -0.00029 -0.00015 -0.00054 -0.00069 2.04078 R22 2.05052 0.00088 0.00008 0.00083 0.00091 2.05144 R23 2.86541 -0.00015 -0.00082 0.00013 -0.00069 2.86472 R24 2.05162 -0.00052 -0.00004 -0.00147 -0.00151 2.05011 R25 2.04605 0.00186 -0.00037 0.00183 0.00146 2.04751 R26 2.04222 0.00052 -0.00029 0.00015 -0.00014 2.04208 R27 2.27890 -0.00036 0.00130 0.00048 0.00179 2.28068 R28 2.53574 0.00202 -0.00089 0.00219 0.00131 2.53704 R29 2.74174 0.00040 0.00731 0.00904 0.01635 2.75809 R30 1.88171 -0.00159 -0.00084 -0.00263 -0.00347 1.87824 R31 3.48821 -0.00017 -0.00125 0.00064 -0.00062 3.48759 R32 2.89528 0.00134 -0.00660 0.00323 -0.00337 2.89191 R33 2.04199 -0.00070 -0.00070 -0.00169 -0.00239 2.03960 R34 2.82223 -0.00456 -0.00360 -0.00618 -0.00978 2.81245 R35 2.77845 0.00021 -0.00067 -0.00049 -0.00116 2.77729 R36 2.87012 0.00068 -0.00082 0.00299 0.00216 2.87228 R37 2.04608 0.00115 -0.00037 0.00075 0.00038 2.04646 R38 2.05234 -0.00051 0.00009 -0.00063 -0.00055 2.05179 R39 2.63120 0.00057 -0.00021 0.00128 0.00108 2.63228 R40 2.62978 0.00004 -0.00011 0.00039 0.00028 2.63005 R41 2.61758 0.00033 0.00072 0.00109 0.00181 2.61939 R42 2.02873 -0.00007 0.00003 -0.00120 -0.00117 2.02755 R43 2.61927 -0.00003 0.00022 -0.00034 -0.00012 2.61915 R44 2.03377 0.00047 -0.00005 0.00012 0.00007 2.03384 R45 2.61901 -0.00014 -0.00016 -0.00046 -0.00062 2.61838 R46 2.03271 0.00049 0.00000 0.00014 0.00014 2.03285 R47 2.61597 -0.00011 0.00031 -0.00010 0.00022 2.61619 R48 2.03334 0.00057 -0.00002 0.00028 0.00026 2.03360 R49 2.03272 0.00057 0.00001 0.00029 0.00030 2.03301 A1 1.88925 0.00100 0.00120 0.00532 0.00653 1.89578 A2 1.90078 -0.00079 0.00094 -0.00505 -0.00413 1.89665 A3 1.97723 -0.00173 -0.00448 -0.00752 -0.01201 1.96522 A4 1.87991 -0.00006 0.00005 0.00031 0.00037 1.88028 A5 1.91152 0.00025 0.00129 0.00106 0.00237 1.91390 A6 1.90273 0.00138 0.00119 0.00614 0.00730 1.91003 A7 2.11963 -0.00042 0.00060 -0.00124 -0.00071 2.11892 A8 2.01637 0.00065 0.00319 0.00196 0.00508 2.02146 A9 2.14717 -0.00024 -0.00378 -0.00080 -0.00464 2.14253 A10 2.10072 0.00118 -0.00198 0.00168 -0.00071 2.10001 A11 2.10561 -0.00010 -0.00276 -0.00128 -0.00444 2.10116 A12 2.05273 -0.00099 0.00004 -0.00339 -0.00377 2.04895 A13 1.94718 -0.00002 0.00135 -0.00032 0.00101 1.94819 A14 1.91101 0.00007 0.00059 0.00732 0.00791 1.91892 A15 1.91285 -0.00007 -0.00347 -0.00887 -0.01232 1.90053 A16 1.89674 -0.00007 -0.00016 0.00083 0.00065 1.89739 A17 1.90324 0.00028 -0.00008 0.00324 0.00314 1.90638 A18 1.89193 -0.00019 0.00183 -0.00220 -0.00036 1.89158 A19 2.13655 -0.00002 -0.00173 -0.00203 -0.00382 2.13272 A20 2.00738 -0.00062 0.00175 -0.00140 0.00028 2.00766 A21 2.13698 0.00061 0.00016 0.00194 0.00203 2.13901 A22 1.92427 -0.00003 -0.00045 0.00420 0.00373 1.92800 A23 1.90738 -0.00007 0.00220 -0.00023 0.00196 1.90934 A24 1.90119 0.00035 -0.00035 0.00034 -0.00004 1.90115 A25 1.95939 -0.00019 -0.00698 -0.00699 -0.01396 1.94543 A26 1.89030 -0.00014 0.00354 0.00389 0.00743 1.89773 A27 1.87995 0.00010 0.00226 -0.00114 0.00113 1.88108 A28 2.08155 0.00055 -0.00366 -0.00003 -0.00369 2.07786 A29 2.11906 -0.00006 -0.00360 -0.00991 -0.01942 2.09964 A30 2.05627 -0.00051 -0.00560 -0.01826 -0.03015 2.02612 A31 2.06170 0.00011 -0.00390 -0.00995 -0.02033 2.04137 A32 1.90449 0.00007 -0.00056 -0.00120 -0.00176 1.90273 A33 1.90622 0.00039 0.00097 0.00156 0.00253 1.90875 A34 1.96492 -0.00134 -0.00215 -0.00341 -0.00556 1.95936 A35 1.90264 -0.00012 0.00009 -0.00091 -0.00081 1.90182 A36 1.89647 0.00060 0.00115 0.00300 0.00415 1.90062 A37 1.88824 0.00042 0.00056 0.00101 0.00157 1.88981 A38 1.96505 0.00114 0.00243 0.00384 0.00629 1.97134 A39 1.89143 -0.00072 -0.00195 -0.00444 -0.00640 1.88503 A40 1.91267 -0.00156 -0.00396 -0.00486 -0.00883 1.90385 A41 1.88916 0.00002 0.00002 0.00077 0.00080 1.88996 A42 1.91401 0.00008 0.00100 0.00013 0.00115 1.91516 A43 1.88982 0.00107 0.00252 0.00469 0.00718 1.89699 A44 2.10585 0.00078 0.00151 0.00022 0.00167 2.10751 A45 2.00865 -0.00110 -0.00147 -0.00111 -0.00265 2.00600 A46 2.16860 0.00032 -0.00008 0.00119 0.00104 2.16964 A47 2.17073 -0.00027 -0.00401 -0.00202 -0.00718 2.16354 A48 2.06168 0.00132 0.00237 0.00615 0.00725 2.06892 A49 2.03791 -0.00126 -0.00147 -0.01286 -0.01541 2.02250 A50 1.90484 0.00139 -0.00300 -0.00008 -0.00308 1.90175 A51 1.96546 -0.00169 0.00016 -0.00188 -0.00172 1.96374 A52 1.85949 0.00015 0.00323 -0.00257 0.00064 1.86013 A53 1.95808 0.00035 0.00073 0.00197 0.00270 1.96077 A54 1.85196 -0.00055 -0.00327 -0.00047 -0.00375 1.84821 A55 1.91802 0.00040 0.00210 0.00289 0.00499 1.92301 A56 1.67600 0.00114 -0.00620 0.00379 -0.00243 1.67358 A57 1.87013 -0.00162 -0.00151 -0.00783 -0.00936 1.86077 A58 1.90966 -0.00074 0.00028 -0.00647 -0.00619 1.90347 A59 1.90984 -0.00194 0.00047 -0.00161 -0.00119 1.90865 A60 1.92666 0.00036 -0.00027 0.00442 0.00411 1.93077 A61 2.11881 0.00244 0.00471 0.00649 0.01115 2.12996 A62 2.03115 0.00080 -0.00072 0.00893 0.00820 2.03935 A63 1.89269 0.00163 0.00384 0.00686 0.01073 1.90342 A64 1.88111 -0.00228 -0.00517 -0.01061 -0.01576 1.86535 A65 1.90761 -0.00200 -0.00032 -0.01275 -0.01310 1.89451 A66 1.89421 0.00161 0.00174 0.00794 0.00971 1.90392 A67 1.84851 0.00018 0.00069 -0.00120 -0.00044 1.84807 A68 2.13739 0.00147 -0.00082 0.00700 0.00617 2.14356 A69 2.08746 -0.00096 0.00025 -0.00546 -0.00522 2.08225 A70 2.05777 -0.00051 0.00059 -0.00177 -0.00119 2.05658 A71 2.10936 0.00001 -0.00033 -0.00015 -0.00048 2.10888 A72 2.09441 0.00034 -0.00027 0.00238 0.00211 2.09652 A73 2.07897 -0.00035 0.00062 -0.00230 -0.00168 2.07729 A74 2.11876 0.00041 -0.00043 0.00179 0.00136 2.12012 A75 2.08102 -0.00022 -0.00003 -0.00105 -0.00108 2.07994 A76 2.08340 -0.00019 0.00046 -0.00075 -0.00029 2.08312 A77 2.10487 0.00018 0.00000 0.00102 0.00102 2.10589 A78 2.08330 -0.00003 0.00014 -0.00033 -0.00019 2.08311 A79 2.09500 -0.00015 -0.00015 -0.00069 -0.00084 2.09416 A80 2.09574 0.00006 0.00019 -0.00016 0.00003 2.09577 A81 2.08999 -0.00002 0.00000 0.00027 0.00026 2.09025 A82 2.09746 -0.00004 -0.00019 -0.00011 -0.00030 2.09715 A83 2.07981 -0.00014 -0.00003 -0.00069 -0.00073 2.07908 A84 2.10140 0.00009 0.00004 0.00063 0.00067 2.10207 A85 2.10195 0.00005 -0.00001 0.00007 0.00006 2.10201 D1 1.03919 0.00008 0.01478 0.00808 0.02286 1.06204 D2 -2.09880 0.00017 0.01315 0.03039 0.04355 -2.05526 D3 -1.00006 0.00003 0.01355 0.00752 0.02108 -0.97898 D4 2.14514 0.00012 0.01192 0.02982 0.04177 2.18690 D5 -3.12053 -0.00002 0.01435 0.00830 0.02261 -3.09792 D6 0.02466 0.00007 0.01271 0.03060 0.04330 0.06797 D7 -3.05681 -0.00030 0.02124 -0.00367 0.01754 -3.03927 D8 -0.15504 0.00001 -0.00447 -0.01872 -0.02312 -0.17816 D9 0.08845 -0.00021 0.01956 0.01903 0.03853 0.12698 D10 2.99022 0.00010 -0.00615 0.00398 -0.00214 2.98809 D11 -1.16622 -0.00023 -0.00295 -0.02103 -0.02398 -1.19020 D12 3.01662 -0.00017 -0.00400 -0.02674 -0.03075 2.98587 D13 0.94350 0.00006 -0.00451 -0.02314 -0.02763 0.91587 D14 2.20809 -0.00063 0.02229 -0.00668 0.01561 2.22370 D15 0.10775 -0.00058 0.02124 -0.01240 0.00883 0.11658 D16 -1.96537 -0.00034 0.02073 -0.00879 0.01195 -1.95341 D17 -0.92966 -0.00072 -0.03002 -0.12974 -0.15975 -1.08941 D18 2.28277 -0.00033 -0.03274 -0.10662 -0.13937 2.14339 D19 1.17904 -0.00069 -0.02855 -0.12027 -0.14880 1.03023 D20 -1.89173 -0.00030 -0.03127 -0.09714 -0.12843 -2.02015 D21 -3.04498 -0.00081 -0.02649 -0.12060 -0.14707 3.09113 D22 0.16744 -0.00041 -0.02921 -0.09748 -0.12670 0.04075 D23 -1.09606 -0.00022 0.03631 -0.00991 0.02641 -1.06964 D24 1.06547 -0.00053 0.02872 -0.01605 0.01267 1.07813 D25 3.11513 -0.00024 0.03247 -0.01736 0.01512 3.13025 D26 3.05629 -0.00020 0.03440 -0.01459 0.01980 3.07609 D27 -1.06537 -0.00050 0.02680 -0.02073 0.00606 -1.05932 D28 0.98429 -0.00022 0.03055 -0.02204 0.00851 0.99280 D29 0.98998 -0.00038 0.03356 -0.01769 0.01588 1.00585 D30 -3.13169 -0.00069 0.02596 -0.02382 0.00213 -3.12956 D31 -1.08202 -0.00041 0.02971 -0.02513 0.00458 -1.07744 D32 -3.13574 0.00045 0.01757 0.03803 0.05468 -3.08105 D33 -0.32192 -0.00109 -0.03724 -0.09509 -0.13145 -0.45337 D34 0.07671 0.00087 0.01494 0.06135 0.07540 0.15211 D35 2.89053 -0.00067 -0.03987 -0.07178 -0.11073 2.77980 D36 1.91160 -0.00097 0.00876 -0.01350 -0.00474 1.90686 D37 -0.21951 -0.00073 0.01114 -0.01137 -0.00027 -0.21978 D38 -2.29295 -0.00065 0.01022 -0.00828 0.00198 -2.29097 D39 -3.01612 0.00014 -0.00487 -0.01614 -0.02102 -3.03713 D40 -1.05273 -0.00190 -0.00712 -0.01832 -0.02542 -1.07815 D41 1.27526 -0.00055 -0.00194 -0.02085 -0.02279 1.25248 D42 -2.81667 -0.00097 -0.03134 -0.07669 -0.10766 -2.92432 D43 -0.73836 -0.00084 -0.03099 -0.07758 -0.10819 -0.84656 D44 1.35947 -0.00091 -0.03101 -0.07743 -0.10808 1.25139 D45 0.65368 0.00068 0.02384 0.05834 0.08181 0.73549 D46 2.73198 0.00081 0.02420 0.05745 0.08128 2.81326 D47 -1.45337 0.00074 0.02417 0.05759 0.08139 -1.37197 D48 -2.67112 0.00026 -0.00027 0.01856 0.01830 -2.65283 D49 0.48419 0.00013 0.00247 -0.00512 -0.00265 0.48154 D50 1.52298 0.00001 -0.00050 0.01820 0.01771 1.54069 D51 -1.60490 -0.00011 0.00223 -0.00548 -0.00323 -1.60813 D52 -0.53592 0.00002 -0.00015 0.01787 0.01770 -0.51822 D53 2.61939 -0.00011 0.00259 -0.00581 -0.00324 2.61615 D54 2.92023 -0.00041 -0.01569 -0.00578 -0.02175 2.89849 D55 -0.04372 0.00116 0.00895 0.05522 0.06444 0.02073 D56 -0.20709 -0.00054 -0.01285 -0.03042 -0.04354 -0.25063 D57 3.11215 0.00103 0.01179 0.03058 0.04265 -3.12839 D58 -1.87979 -0.00062 -0.00724 -0.01459 -0.02210 -1.90189 D59 2.21681 -0.00091 -0.00603 -0.01574 -0.02204 2.19476 D60 0.11287 -0.00051 -0.01082 -0.01651 -0.02760 0.08526 D61 1.08636 -0.00194 -0.03131 -0.07309 -0.10412 0.98224 D62 -1.10023 -0.00223 -0.03011 -0.07424 -0.10407 -1.20430 D63 3.07902 -0.00183 -0.03489 -0.07500 -0.10963 2.96939 D64 -1.09445 0.00023 0.01413 0.02837 0.04251 -1.05194 D65 -3.02460 0.00199 0.01827 0.03570 0.05398 -2.97061 D66 0.88335 0.00003 0.01155 0.02416 0.03571 0.91906 D67 1.09642 -0.00067 0.01261 0.02728 0.03990 1.13633 D68 -0.83372 0.00109 0.01675 0.03462 0.05137 -0.78235 D69 3.07422 -0.00088 0.01003 0.02308 0.03311 3.10733 D70 -3.09198 -0.00033 0.01350 0.03163 0.04513 -3.04685 D71 1.26106 0.00144 0.01764 0.03897 0.05660 1.31766 D72 -1.11419 -0.00053 0.01092 0.02743 0.03833 -1.07585 D73 -0.97580 0.00106 0.00122 0.01346 0.01465 -0.96115 D74 1.18244 0.00031 0.00340 0.00859 0.01202 1.19445 D75 -3.10702 0.00018 0.00352 0.00522 0.00873 -3.09829 D76 -3.13311 0.00024 0.00451 0.01349 0.01798 -3.11513 D77 -0.97487 -0.00051 0.00669 0.00862 0.01535 -0.95952 D78 1.01886 -0.00064 0.00682 0.00525 0.01207 1.03092 D79 1.09418 0.00044 0.00677 0.01097 0.01770 1.11189 D80 -3.03076 -0.00031 0.00895 0.00610 0.01507 -3.01569 D81 -1.03704 -0.00044 0.00907 0.00273 0.01179 -1.02525 D82 -0.63116 0.00089 0.02108 0.03095 0.05199 -0.57917 D83 2.54724 0.00100 0.02046 0.03868 0.05911 2.60635 D84 -2.78167 -0.00025 0.01674 0.02559 0.04234 -2.73933 D85 0.39673 -0.00014 0.01612 0.03332 0.04946 0.44618 D86 1.49317 -0.00027 0.01514 0.02950 0.04466 1.53783 D87 -1.61162 -0.00016 0.01452 0.03724 0.05178 -1.55984 D88 -3.09645 0.00007 0.00167 0.00378 0.00548 -3.09098 D89 0.07745 0.00005 0.00091 0.00640 0.00733 0.08479 D90 0.00893 -0.00005 0.00227 -0.00390 -0.00163 0.00730 D91 -3.10035 -0.00007 0.00151 -0.00128 0.00023 -3.10012 D92 3.09452 -0.00002 -0.00132 -0.00367 -0.00497 3.08955 D93 -0.04359 -0.00002 -0.00110 -0.00454 -0.00562 -0.04921 D94 -0.01193 0.00004 -0.00188 0.00352 0.00163 -0.01030 D95 3.13314 0.00004 -0.00166 0.00265 0.00099 3.13413 D96 0.00031 0.00001 -0.00131 0.00162 0.00031 0.00063 D97 -3.13515 0.00002 -0.00133 0.00238 0.00105 -3.13410 D98 3.10987 0.00004 -0.00058 -0.00089 -0.00145 3.10842 D99 -0.02559 0.00005 -0.00059 -0.00013 -0.00072 -0.02631 D100 0.00565 0.00001 0.00051 -0.00084 -0.00032 0.00532 D101 -3.13897 -0.00002 0.00028 -0.00190 -0.00162 -3.14059 D102 -3.13943 0.00001 0.00029 0.00003 0.00032 -3.13911 D103 -0.00086 -0.00002 0.00005 -0.00103 -0.00098 -0.00184 D104 -0.00683 0.00004 -0.00011 0.00115 0.00103 -0.00580 D105 -3.14111 0.00002 -0.00006 0.00031 0.00025 -3.14086 D106 3.12859 0.00002 -0.00010 0.00039 0.00029 3.12889 D107 -0.00569 0.00000 -0.00005 -0.00045 -0.00049 -0.00618 D108 0.00389 -0.00005 0.00051 -0.00153 -0.00102 0.00287 D109 3.13817 -0.00003 0.00046 -0.00070 -0.00024 3.13793 D110 -3.13467 -0.00001 0.00075 -0.00047 0.00028 -3.13439 D111 -0.00039 0.00001 0.00070 0.00037 0.00107 0.00068 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.471535 0.001800 NO RMS Displacement 0.100828 0.001200 NO Predicted change in Energy=-1.669070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855423 -3.973243 -1.552965 2 6 0 0.345991 -3.504349 -0.760765 3 8 0 1.448579 -3.974088 -0.947315 4 7 0 0.104703 -2.571474 0.164940 5 6 0 1.192542 -1.965504 0.886630 6 6 0 1.873895 -2.965621 1.824453 7 8 0 1.291523 -3.486433 2.737275 8 6 0 0.676400 -0.786799 1.716648 9 8 0 0.121867 0.189950 0.885895 10 1 0 -0.792684 -2.109699 0.203103 11 7 0 3.201874 -3.132755 1.616946 12 6 0 3.942021 -4.102471 2.385853 13 1 0 3.527675 -2.943068 0.697922 14 6 0 -0.324816 4.963990 0.847824 15 6 0 -1.281432 4.001507 0.172107 16 8 0 -2.415175 4.331562 -0.077417 17 7 0 -0.762383 2.797834 -0.118047 18 6 0 -1.560337 1.634722 -0.493065 19 15 0 -1.530501 0.415187 0.891823 20 8 0 -2.136147 -0.865164 0.434790 21 8 0 -1.922975 1.056284 2.154720 22 6 0 -1.111120 1.019117 -1.820147 23 6 0 -1.062951 1.944763 -3.024762 24 6 0 -1.953838 3.000899 -3.201369 25 6 0 -0.127047 1.709491 -4.027627 26 6 0 -1.910583 3.783081 -4.344897 27 6 0 -0.083458 2.487606 -5.173758 28 6 0 -0.979059 3.530311 -5.338995 29 1 0 0.180381 2.613254 0.136906 30 1 0 -1.002804 -5.031302 -1.364899 31 1 0 1.920489 -1.589989 0.174788 32 1 0 -0.042959 -1.145219 2.441359 33 1 0 1.506850 -0.349906 2.262156 34 1 0 5.002568 -3.935934 2.237342 35 1 0 3.710915 -3.980469 3.433692 36 1 0 0.713285 4.776022 0.594917 37 1 0 -0.133281 0.572382 -1.689681 38 1 0 -2.665501 3.238972 -2.434528 39 1 0 0.576237 0.903299 -3.910208 40 1 0 -2.605398 4.597101 -4.453578 41 1 0 0.651325 2.280706 -5.932280 42 1 0 -0.948186 4.140054 -6.224805 43 1 0 -1.787844 0.196694 -2.031196 44 1 0 -2.582499 1.973331 -0.566778 45 1 0 3.702997 -5.122368 2.100992 46 1 0 -0.644081 -3.852368 -2.606116 47 1 0 -1.755950 -3.430430 -1.302187 48 1 0 -0.439164 4.852724 1.919507 49 1 0 -0.589521 5.975410 0.574497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513552 0.000000 3 O 2.382276 1.212912 0.000000 4 N 2.416194 1.336190 2.238401 0.000000 5 C 3.765209 2.408028 2.731907 1.439247 0.000000 6 C 4.457738 3.050913 2.980033 2.457515 1.531009 7 O 4.822087 3.623622 3.720037 2.977013 2.397480 8 C 4.815628 3.692129 4.225135 2.433044 1.531234 9 O 4.922937 4.050872 4.739202 2.854038 2.406725 10 H 2.561349 2.042222 3.134113 1.009948 2.104548 11 N 5.216935 3.734656 3.218279 3.466386 2.435826 12 C 6.208579 4.815640 4.164582 4.690567 3.791297 13 H 5.033816 3.544844 2.844723 3.484091 2.538520 14 C 9.269275 8.645825 9.287448 7.578525 7.093784 15 C 8.170312 7.736706 8.503892 6.717552 6.498947 16 O 8.577870 8.336216 9.201584 7.352580 7.321069 17 N 6.922075 6.431103 7.171817 5.446227 5.245998 18 C 5.750614 5.487786 6.381118 4.571369 4.737460 19 P 5.068633 4.649197 5.614542 3.481723 3.616999 20 O 3.905327 3.815188 4.942255 2.829438 3.534838 21 O 6.338986 5.869210 6.804017 4.607747 4.521693 22 C 5.006039 4.869005 5.678556 4.279152 4.641279 23 C 6.101807 6.066599 6.756950 5.651019 5.972974 24 C 7.249994 7.318744 8.081314 6.827954 7.160768 25 C 6.240830 6.170922 6.653871 5.996498 6.276689 26 C 8.310765 8.428806 9.110500 8.048626 8.369259 27 C 7.446385 7.454023 7.871687 7.357404 7.628018 28 C 8.405512 8.497199 9.027529 8.288523 8.583603 29 H 6.878262 6.185329 6.795361 5.185356 4.748850 30 H 1.084702 2.125044 2.702102 3.101246 4.391815 31 H 4.046075 2.649354 2.676891 2.064096 1.085189 32 H 4.961093 3.996295 4.659431 2.690371 2.148608 33 H 5.767499 4.520636 4.841362 3.361502 2.144998 34 H 6.977383 5.555053 4.772246 5.490509 4.497034 35 H 6.761526 5.398413 4.930661 5.067028 4.109722 36 H 9.144610 8.398650 8.915356 7.385185 6.764833 37 H 4.604659 4.208600 4.870706 3.657879 3.851759 38 H 7.487963 7.572513 8.435976 6.942085 7.280189 39 H 5.602402 5.422118 5.773095 5.376172 5.623123 40 H 9.215572 9.379822 10.109099 8.947839 9.274155 41 H 7.782067 7.765607 8.037906 7.811436 8.051133 42 H 9.362707 9.485121 9.971744 9.326415 9.614211 43 H 4.299592 4.457013 5.389309 4.008429 4.698032 44 H 6.270335 6.214392 7.194873 5.330265 5.646039 45 H 5.954081 4.698630 3.961454 4.816957 4.212226 46 H 1.080927 2.122895 2.673138 3.143265 4.374096 47 H 1.080964 2.171810 3.269633 2.520375 3.953547 48 H 9.493630 8.811412 9.470736 7.648072 7.086433 49 H 10.177057 9.618936 10.269482 8.584807 8.144402 6 7 8 9 10 6 C 0.000000 7 O 1.201519 0.000000 8 C 2.488550 2.950946 0.000000 9 O 3.729359 4.279193 1.397031 0.000000 10 H 3.236050 3.558278 2.489797 2.567293 0.000000 11 N 1.354445 2.242692 3.448401 4.589253 4.359138 12 C 2.425849 2.743745 4.701680 5.938714 5.581484 13 H 2.001142 3.074830 3.717131 4.631486 4.427736 14 C 8.286547 8.808645 5.901598 4.795043 7.118401 15 C 7.824782 8.322826 5.398758 4.123919 6.130797 16 O 8.675374 9.098525 6.242926 4.951515 6.648384 17 N 6.628776 7.201625 4.276189 2.931016 4.918123 18 C 6.190960 6.692864 3.968575 2.611265 3.885181 19 P 4.887696 5.156758 2.644904 1.667659 2.719147 20 O 4.735348 4.890952 3.091880 2.532862 1.845925 21 O 5.540850 5.595413 3.216460 2.557700 3.887135 22 C 6.170216 6.844179 4.354938 3.087142 3.739577 23 C 7.500121 8.260903 5.741754 4.447067 5.189492 24 C 8.689636 9.374718 6.741787 5.377333 6.249554 25 C 7.752888 8.647189 6.314561 5.149142 5.738324 26 C 9.895865 10.642203 8.019889 6.663530 7.527209 27 C 9.085366 10.008205 7.666604 6.483887 7.109772 28 C 10.082235 10.936927 8.435644 7.149777 7.909444 29 H 6.069567 6.723298 3.781796 2.537087 4.822605 30 H 4.765962 4.947564 5.507400 5.795897 3.322431 31 H 2.148471 3.249375 2.137803 2.628478 2.762645 32 H 2.714547 2.711032 1.082196 2.056529 2.549921 33 H 2.677362 3.179608 1.085404 2.025763 3.553086 34 H 3.301602 3.771450 5.376235 6.532271 6.407667 35 H 2.644657 2.565643 4.728218 6.063409 5.849691 36 H 7.924129 8.555246 5.674912 4.633196 7.059364 37 H 5.375440 6.172680 3.755800 2.616285 3.348283 38 H 8.788743 9.361446 6.678877 5.300110 6.250826 39 H 7.038380 7.998151 5.876051 4.870106 5.279340 40 H 10.801505 11.499473 8.822033 7.441165 8.363718 41 H 9.443809 10.432206 8.241136 7.151161 7.681390 42 H 11.101591 11.979085 9.485770 8.204291 8.966694 43 H 6.186647 6.766554 4.591960 3.486612 3.361828 44 H 7.068995 7.465511 4.842807 3.550255 4.524080 45 H 2.841416 2.982674 5.301430 6.520864 5.734919 46 H 5.172666 5.694937 5.461472 5.396402 3.309183 47 H 4.813284 5.060384 4.692384 4.628288 2.222186 48 H 8.153882 8.556025 5.752378 4.808801 7.179578 49 H 9.358036 9.886476 6.973847 5.837344 8.096184 11 12 13 14 15 11 N 0.000000 12 C 1.442008 0.000000 13 H 0.993344 2.089261 0.000000 14 C 8.864895 10.137660 8.796915 0.000000 15 C 8.548993 9.892401 8.463517 1.515943 0.000000 16 O 9.494110 10.845025 9.425437 2.371842 1.206885 17 N 7.341486 8.718666 7.213068 2.411764 1.342546 18 C 7.061135 8.454555 6.947120 3.795856 2.474250 19 P 5.958948 7.251887 6.074588 4.706083 3.666295 20 O 5.918947 7.157579 6.038692 6.118052 4.948134 21 O 6.640883 7.814369 6.915682 4.419531 3.607862 22 C 6.903157 8.333988 6.599849 4.826838 3.590645 23 C 8.094157 9.533811 7.669623 4.965631 3.807610 24 C 9.349825 10.790555 8.976758 4.785750 3.582413 25 C 8.148022 9.563940 7.571929 5.865227 4.921758 26 C 10.464682 11.905373 10.012280 5.556398 4.565837 27 C 9.407206 10.806541 8.775485 6.515381 5.683776 28 C 10.500560 11.922654 9.932757 6.384371 5.539467 29 H 6.658570 8.019268 6.510900 2.507307 2.016280 30 H 5.493195 6.275520 5.398258 10.259711 9.166878 31 H 2.470201 3.909983 2.165072 6.960532 6.443379 32 H 3.893443 4.962710 4.361337 6.319907 5.759523 33 H 3.321693 4.475165 3.640748 5.795932 5.574731 34 H 2.067000 1.083766 2.351788 10.465201 10.332320 35 H 2.068407 1.079935 2.931589 10.147768 9.963605 36 H 8.353824 9.615604 8.216797 1.084872 2.181179 37 H 5.982063 7.421072 5.609067 5.075612 4.067358 38 H 9.562397 10.990551 9.294369 4.385011 3.048221 39 H 7.330289 8.719325 6.688826 6.319808 5.451158 40 H 11.416056 12.858035 11.000304 5.782778 4.848152 41 H 9.633362 10.989311 8.917442 7.356811 6.630252 42 H 11.472132 12.883974 10.868675 7.147695 6.407084 43 H 7.020787 8.415729 6.749884 5.758152 4.425788 44 H 8.018712 9.391633 7.943845 4.005280 2.520362 45 H 2.108076 1.085573 2.597824 10.932901 10.574035 46 H 5.757037 6.783410 5.398801 9.474165 8.355124 47 H 5.761073 6.820568 5.670507 8.782765 7.591600 48 H 8.781604 9.980370 8.831899 1.083494 2.118347 49 H 9.920687 11.197302 9.823735 1.080623 2.130012 16 17 18 19 20 16 O 0.000000 17 N 2.255148 0.000000 18 C 2.859451 1.459520 0.000000 19 P 4.130384 2.699416 1.845554 0.000000 20 O 5.229357 3.951001 2.727985 1.488283 0.000000 21 O 3.994014 3.089569 2.734385 1.469677 2.587580 22 C 3.963579 2.486482 1.530331 2.809875 3.112224 23 C 4.026433 3.044185 2.598655 4.230585 4.584315 24 C 3.426744 3.311748 3.058789 4.859973 5.310493 25 C 5.264498 4.107670 3.814844 5.276921 5.529783 26 C 4.332070 4.489470 4.424334 6.237821 6.671018 27 C 5.899981 5.110519 4.981714 6.571159 6.849118 28 C 5.512589 5.276530 5.235855 6.987931 7.348173 29 H 3.120165 0.993920 2.093917 2.885917 4.189801 30 H 9.555921 7.931444 6.745874 5.919079 4.677612 31 H 7.343457 5.151363 4.791757 4.055145 4.129076 32 H 6.478177 4.755606 4.317563 2.654941 2.913107 33 H 6.540033 4.552258 4.575765 3.418871 4.108064 34 H 11.346035 9.172031 9.031005 7.963898 7.977473 35 H 10.906270 8.864008 8.644992 7.297625 7.272323 36 H 3.230610 2.568880 4.027509 4.913208 6.322017 37 H 4.683788 2.796147 2.144048 2.939574 3.254441 38 H 2.610055 3.030271 2.750325 4.508503 5.035587 39 H 5.949103 4.445408 4.095949 5.266508 5.418810 40 H 4.388335 5.042906 5.055048 6.871472 7.345249 41 H 6.920177 6.005938 5.907098 7.403304 7.629291 42 H 6.322904 6.255284 6.285242 8.053578 8.415086 43 H 4.616052 3.387866 2.117907 2.942449 2.707387 44 H 2.414275 2.047922 1.079308 2.379503 3.042931 45 H 11.469712 9.359132 8.949306 7.714668 7.415903 46 H 8.746874 7.101385 5.950854 5.588680 4.516277 47 H 7.885630 6.417213 5.133099 4.433202 3.121254 48 H 2.857260 2.911815 4.175292 4.683896 6.146412 49 H 2.541700 3.256761 4.574248 5.648205 7.014629 21 22 23 24 25 21 O 0.000000 22 C 4.057100 0.000000 23 C 5.325042 1.519946 0.000000 24 C 5.698260 2.558399 1.392944 0.000000 25 C 6.470970 2.513559 1.391764 2.384869 0.000000 26 C 7.048447 3.827924 2.416744 1.386123 2.753441 27 C 7.690195 3.802533 2.423277 2.766245 1.385994 28 C 7.947802 4.325023 2.806541 2.408301 2.400207 29 H 3.304518 2.835367 3.462498 3.981110 4.272543 30 H 7.091766 6.068489 7.171071 8.294175 7.300368 31 H 5.069034 4.469660 5.624278 6.890943 5.721824 32 H 2.909164 4.897526 6.361356 7.258246 7.071366 33 H 3.708452 5.039166 6.310379 7.283842 6.817045 34 H 8.537694 8.853979 9.953033 11.229017 9.870847 35 H 7.664553 8.709232 9.980471 11.173762 10.137893 36 H 4.818641 4.824451 4.926775 4.967534 5.610497 37 H 4.268089 1.082942 2.128417 3.390770 2.599817 38 H 5.135823 2.778726 2.142783 1.072934 3.364672 39 H 6.561465 2.688669 2.134385 3.362091 1.076263 40 H 7.528127 4.687194 3.384605 2.130826 3.829092 41 H 8.574719 4.648382 3.391941 3.842321 2.135381 42 H 8.981998 5.400722 3.882364 3.383811 3.377795 43 H 4.275401 1.085761 2.137379 3.043095 3.005418 44 H 2.946609 2.155554 2.889901 2.896925 4.251626 45 H 8.356446 8.733206 9.946454 11.229527 9.945024 46 H 6.956723 4.956535 5.827302 7.002646 5.763879 47 H 5.666455 4.525766 5.686845 6.708803 6.041534 48 H 4.082888 5.397506 5.769847 5.652155 6.733923 49 H 5.336010 5.529125 5.424473 4.996623 6.292176 26 27 28 29 30 26 C 0.000000 27 C 2.388232 0.000000 28 C 1.385590 1.384427 0.000000 29 H 5.082045 5.318698 5.671929 0.000000 30 H 9.348679 8.478596 9.439027 7.880011 0.000000 31 H 7.998409 7.017801 8.063911 4.549358 4.770630 32 H 8.592406 8.437362 9.125282 4.414352 5.523635 33 H 8.509617 8.116241 8.888944 3.880274 6.431901 34 H 12.276023 11.047803 12.203506 8.399832 7.088050 35 H 12.344246 11.415843 12.464658 8.173778 6.808073 36 H 5.680879 6.256937 6.295009 2.274056 10.147386 37 H 4.529632 3.976099 4.773068 2.756803 5.680037 38 H 2.124962 3.838604 3.371185 3.886237 8.503300 39 H 3.829670 2.131146 3.370693 4.411324 6.647666 40 H 1.075736 3.365830 2.137049 5.724400 10.237890 41 H 3.367534 1.076136 2.138143 6.096506 8.778529 42 H 2.141889 2.140803 1.075825 6.638987 10.379569 43 H 4.269713 4.246046 4.765361 3.796622 5.328432 44 H 4.242741 5.266304 5.269654 2.922017 7.224772 45 H 12.343775 11.187982 12.334663 8.723892 5.845104 46 H 7.932684 6.863116 7.879390 7.071646 1.749053 47 H 7.830500 7.267010 8.084014 6.507417 1.770298 48 H 6.523187 7.485634 7.397709 2.928605 10.430674 49 H 5.545444 6.742649 6.410900 3.476827 11.183906 31 32 33 34 35 31 H 0.000000 32 H 3.031549 0.000000 33 H 2.462926 1.751155 0.000000 34 H 4.388257 5.769493 5.008019 0.000000 35 H 4.420461 4.807800 4.405836 1.761137 0.000000 36 H 6.493069 6.248388 5.448355 9.848538 9.680939 37 H 3.517110 4.474796 4.376946 7.881838 7.858450 38 H 7.152531 7.062091 7.235150 11.493691 11.278964 39 H 4.970985 6.702405 6.366682 8.989047 9.360036 40 H 8.954636 9.331693 9.299707 13.246216 13.254416 41 H 7.340936 9.073964 8.648746 11.150007 11.674109 42 H 9.056350 10.190974 9.910371 13.124062 13.451271 43 H 4.670154 4.984888 5.439361 9.022679 8.806250 44 H 5.789998 5.022302 5.488450 10.015775 9.542461 45 H 4.400602 5.474098 5.255989 1.764965 1.755017 46 H 4.407813 5.759081 6.371328 7.439806 7.447260 47 H 4.368625 4.708574 5.730622 7.646003 7.253806 48 H 7.079586 6.033624 5.565226 10.341856 9.876295 49 H 7.980925 7.381548 6.874052 11.500924 11.215537 36 37 38 39 40 36 H 0.000000 37 H 4.858668 0.000000 38 H 4.791268 3.752018 0.000000 39 H 5.942468 2.354499 4.259327 0.000000 40 H 6.044251 5.472555 2.434068 4.905326 0.000000 41 H 6.988186 4.640434 4.914659 2.447787 4.261278 42 H 7.047947 5.827496 4.257618 4.261198 2.468296 43 H 5.841435 1.730709 3.191930 3.101428 5.089196 44 H 4.479599 3.036814 2.257704 4.722405 4.689553 45 H 10.449152 7.843239 11.447301 9.067514 13.312637 46 H 9.302590 4.547437 7.375818 5.079981 8.868675 47 H 8.777356 4.336554 6.825716 5.569746 8.665684 48 H 1.757430 5.607238 5.149601 7.114392 6.736032 49 H 1.770946 5.875999 4.566401 6.870071 5.589726 41 42 43 44 45 41 H 0.000000 42 H 2.470057 0.000000 43 H 5.050852 5.817342 0.000000 44 H 6.272217 6.275264 2.435660 0.000000 45 H 11.342471 13.294542 8.690036 9.847508 0.000000 46 H 7.096199 8.778736 4.246602 6.469555 6.531987 47 H 7.736265 9.066249 3.699797 5.515854 6.651645 48 H 8.333966 8.191265 6.253447 4.366509 10.802448 49 H 7.584766 7.051786 6.451292 4.614229 11.996523 46 47 48 49 46 H 0.000000 47 H 1.764798 0.000000 48 H 9.813352 8.984646 0.000000 49 H 10.329787 9.661900 1.758432 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596771 2.750003 2.108391 2 6 0 -3.017471 2.000671 0.862457 3 8 0 -3.719095 2.519101 0.019777 4 7 0 -2.592162 0.737231 0.771709 5 6 0 -2.827856 -0.024492 -0.426480 6 6 0 -4.315864 -0.330268 -0.617058 7 8 0 -4.939192 -0.992010 0.168567 8 6 0 -2.058582 -1.347010 -0.364484 9 8 0 -0.684768 -1.109319 -0.275971 10 1 0 -1.905000 0.381626 1.420822 11 7 0 -4.845189 0.104529 -1.785514 12 6 0 -6.253403 -0.056473 -2.050838 13 1 0 -4.393515 0.882370 -2.207041 14 6 0 3.371249 -3.222887 -1.716106 15 6 0 3.248501 -2.328630 -0.498190 16 8 0 4.046274 -2.402305 0.404418 17 7 0 2.212682 -1.474934 -0.524893 18 6 0 1.732227 -0.739197 0.640461 19 15 0 0.102460 -1.433527 1.157990 20 8 0 -0.506552 -0.547922 2.187454 21 8 0 0.193356 -2.889415 1.337096 22 6 0 1.670327 0.770195 0.395888 23 6 0 2.951031 1.443132 -0.070149 24 6 0 4.215738 1.019468 0.331491 25 6 0 2.871724 2.562776 -0.893019 26 6 0 5.354067 1.700164 -0.071248 27 6 0 4.007811 3.247610 -1.294628 28 6 0 5.258186 2.819078 -0.882849 29 1 0 1.600681 -1.495185 -1.307785 30 1 0 -3.486761 3.025808 2.663755 31 1 0 -2.467227 0.541471 -1.279281 32 1 0 -2.414337 -1.930749 0.474464 33 1 0 -2.256903 -1.912439 -1.269503 34 1 0 -6.440457 0.144255 -3.099298 35 1 0 -6.545413 -1.072555 -1.830455 36 1 0 2.952145 -2.777273 -2.612057 37 1 0 0.889216 0.979984 -0.324263 38 1 0 4.322132 0.138423 0.934505 39 1 0 1.905683 2.904744 -1.221905 40 1 0 6.319380 1.348132 0.247268 41 1 0 3.914443 4.110708 -1.930562 42 1 0 6.144054 3.344333 -1.193887 43 1 0 1.347355 1.227286 1.326283 44 1 0 2.416090 -0.958085 1.446269 45 1 0 -6.863939 0.611015 -1.450693 46 1 0 -2.097968 3.661956 1.811841 47 1 0 -1.939256 2.169451 2.740148 48 1 0 2.836189 -4.142583 -1.511583 49 1 0 4.413523 -3.457442 -1.878575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2791434 0.1038866 0.0885177 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2645.6043487627 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73408097 A.U. after 16 cycles Convg = 0.6590D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179751 0.000278749 0.001610032 2 6 -0.000914619 -0.001094965 0.003109025 3 8 0.001202856 0.000125197 -0.001751129 4 7 -0.000681772 -0.000699954 -0.002894308 5 6 0.000922418 0.000578410 -0.000303049 6 6 -0.002708136 0.000590344 0.002348007 7 8 0.000474952 0.000517911 -0.001415418 8 6 -0.001874186 -0.002321292 0.002217475 9 8 -0.001977737 0.001947127 -0.001917257 10 1 -0.000503108 -0.000372687 0.001789263 11 7 0.002978995 0.002032946 0.001158957 12 6 0.000193604 -0.001088569 0.000133954 13 1 -0.000866719 -0.001079390 -0.001882090 14 6 0.000207732 -0.000625167 -0.000254398 15 6 -0.000622901 0.002700604 -0.002900053 16 8 0.001099247 -0.001003880 0.001750488 17 7 -0.001746046 -0.003509948 -0.005745007 18 6 0.001337278 0.002834427 0.004429667 19 15 0.004618421 -0.000218738 0.000491735 20 8 -0.000830267 -0.000564155 -0.002144321 21 8 -0.000562538 0.000745359 0.000209883 22 6 -0.000827193 -0.000102248 -0.002469340 23 6 -0.001105705 0.000307488 0.000315177 24 6 0.000551012 0.000075684 -0.000411435 25 6 -0.000335147 0.000307228 -0.000316161 26 6 0.000481231 -0.000542406 0.000188233 27 6 -0.000194407 -0.000093789 0.000523080 28 6 -0.000107717 -0.000280146 0.000413452 29 1 -0.000592660 -0.000849077 0.004027594 30 1 0.000002498 0.000394035 0.000153863 31 1 0.000835072 0.000736882 0.000551618 32 1 0.000864825 -0.000417464 0.000292504 33 1 -0.000168943 0.000055951 -0.000421724 34 1 -0.000035647 0.000053023 -0.000043282 35 1 0.000134137 0.000059171 0.000011050 36 1 -0.000309036 -0.000060766 -0.000170906 37 1 0.001102495 -0.000213399 0.000274664 38 1 -0.000271824 0.000015082 0.000070191 39 1 0.000376690 -0.000365563 -0.000028542 40 1 -0.000333433 0.000331332 0.000024433 41 1 0.000333235 -0.000163604 -0.000313835 42 1 0.000031281 0.000289971 -0.000379168 43 1 0.000291793 0.000015151 -0.000089658 44 1 -0.000359933 0.000480365 0.000397384 45 1 -0.000149790 -0.000598214 -0.000054039 46 1 0.000681400 0.000001963 -0.002291541 47 1 -0.000760692 0.000095095 0.000353861 48 1 0.000094870 0.000187515 0.001482658 49 1 -0.000155637 0.000508411 -0.000131586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745007 RMS 0.001344617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004150498 RMS 0.000803249 Search for a local minimum. Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.29D+00 RLast= 5.61D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00135 0.00239 0.00324 0.00353 0.00463 Eigenvalues --- 0.00559 0.00851 0.01046 0.01067 0.01234 Eigenvalues --- 0.01241 0.01299 0.01427 0.01640 0.01868 Eigenvalues --- 0.01913 0.01961 0.01982 0.01999 0.02019 Eigenvalues --- 0.02051 0.02146 0.02155 0.02399 0.02521 Eigenvalues --- 0.02579 0.02896 0.03554 0.03716 0.04154 Eigenvalues --- 0.04816 0.05198 0.05231 0.05269 0.05276 Eigenvalues --- 0.05350 0.05981 0.06315 0.06825 0.06898 Eigenvalues --- 0.07221 0.07383 0.07457 0.07485 0.07735 Eigenvalues --- 0.07784 0.09353 0.09978 0.11391 0.12327 Eigenvalues --- 0.13893 0.14655 0.14975 0.15167 0.15679 Eigenvalues --- 0.15869 0.15965 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16037 0.16071 0.16443 0.16836 Eigenvalues --- 0.17352 0.18036 0.19247 0.20004 0.20175 Eigenvalues --- 0.21918 0.21996 0.22001 0.22169 0.22311 Eigenvalues --- 0.22561 0.23479 0.24742 0.24766 0.24921 Eigenvalues --- 0.24974 0.25016 0.25099 0.25364 0.25648 Eigenvalues --- 0.25999 0.26736 0.28951 0.29316 0.29404 Eigenvalues --- 0.30065 0.30234 0.31471 0.32673 0.32712 Eigenvalues --- 0.33671 0.33867 0.34816 0.34837 0.34864 Eigenvalues --- 0.34894 0.35278 0.35602 0.38735 0.39275 Eigenvalues --- 0.41872 0.41950 0.43004 0.44755 0.45857 Eigenvalues --- 0.46437 0.47010 0.49897 0.50042 0.50049 Eigenvalues --- 0.50055 0.50057 0.50060 0.50065 0.50070 Eigenvalues --- 0.50090 0.50570 0.51048 0.51883 0.53612 Eigenvalues --- 0.56049 0.56995 0.58621 0.58963 0.61662 Eigenvalues --- 0.74873 0.87385 0.88900 0.90064 0.97697 Eigenvalues --- 1.367461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74277644D-03. Quartic linear search produced a step of 0.82553. Iteration 1 RMS(Cart)= 0.13531384 RMS(Int)= 0.01694821 Iteration 2 RMS(Cart)= 0.04582543 RMS(Int)= 0.00260335 Iteration 3 RMS(Cart)= 0.00233412 RMS(Int)= 0.00216022 Iteration 4 RMS(Cart)= 0.00003594 RMS(Int)= 0.00216019 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00216019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86020 -0.00023 -0.00072 -0.00102 -0.00174 2.85846 R2 2.04979 -0.00036 -0.00031 -0.00076 -0.00107 2.04872 R3 2.04266 0.00237 -0.00014 0.00195 0.00181 2.04447 R4 2.04273 0.00076 0.00027 0.00076 0.00103 2.04376 R5 2.29207 0.00131 0.00226 0.00286 0.00512 2.29719 R6 2.52503 -0.00061 0.00069 -0.00137 -0.00067 2.52436 R7 2.71978 0.00110 0.00336 0.00636 0.00972 2.72950 R8 1.90852 0.00034 -0.00223 -0.00031 -0.00253 1.90599 R9 2.89319 -0.00015 0.00210 0.00047 0.00257 2.89576 R10 2.89361 -0.00039 -0.00348 -0.00342 -0.00690 2.88671 R11 2.05071 0.00045 -0.00196 -0.00044 -0.00240 2.04831 R12 2.27054 -0.00153 0.00187 -0.00019 0.00168 2.27222 R13 2.55953 0.00239 0.00300 0.00616 0.00917 2.56869 R14 2.64001 0.00302 -0.00136 0.00358 0.00222 2.64223 R15 2.04505 -0.00024 -0.00078 -0.00103 -0.00181 2.04324 R16 2.05112 -0.00032 -0.00036 -0.00115 -0.00151 2.04960 R17 3.15142 -0.00213 0.00036 -0.00330 -0.00293 3.14849 R18 2.72500 0.00116 0.00106 0.00409 0.00515 2.73015 R19 1.87715 0.00125 0.00132 0.00375 0.00507 1.88222 R20 2.04802 -0.00002 -0.00116 -0.00036 -0.00152 2.04650 R21 2.04078 -0.00001 -0.00057 0.00007 -0.00050 2.04028 R22 2.05144 0.00061 0.00075 0.00073 0.00149 2.05292 R23 2.86472 0.00032 -0.00057 0.00035 -0.00022 2.86450 R24 2.05011 -0.00025 -0.00125 -0.00083 -0.00208 2.04803 R25 2.04751 0.00144 0.00120 0.00234 0.00355 2.05105 R26 2.04208 0.00055 -0.00011 0.00025 0.00014 2.04222 R27 2.28068 -0.00167 0.00147 -0.00063 0.00084 2.28152 R28 2.53704 0.00136 0.00108 0.00242 0.00350 2.54054 R29 2.75809 -0.00372 0.01350 0.00533 0.01883 2.77692 R30 1.87824 0.00063 -0.00286 0.00083 -0.00203 1.87621 R31 3.48759 -0.00034 -0.00051 -0.00267 -0.00318 3.48441 R32 2.89191 0.00207 -0.00278 0.00430 0.00152 2.89342 R33 2.03960 0.00046 -0.00197 0.00103 -0.00094 2.03866 R34 2.81245 0.00148 -0.00808 0.00088 -0.00719 2.80525 R35 2.77729 0.00066 -0.00096 0.00124 0.00029 2.77757 R36 2.87228 -0.00016 0.00178 -0.00060 0.00118 2.87347 R37 2.04646 0.00112 0.00032 0.00146 0.00177 2.04824 R38 2.05179 -0.00018 -0.00045 -0.00041 -0.00087 2.05093 R39 2.63228 -0.00029 0.00089 -0.00078 0.00011 2.63239 R40 2.63005 0.00021 0.00023 0.00054 0.00077 2.63082 R41 2.61939 -0.00025 0.00150 0.00034 0.00184 2.62124 R42 2.02755 0.00023 -0.00097 -0.00033 -0.00130 2.02625 R43 2.61915 -0.00038 -0.00010 -0.00080 -0.00090 2.61825 R44 2.03384 0.00052 0.00006 0.00047 0.00053 2.03437 R45 2.61838 -0.00002 -0.00052 -0.00024 -0.00076 2.61763 R46 2.03285 0.00046 0.00011 0.00041 0.00053 2.03337 R47 2.61619 0.00000 0.00018 0.00037 0.00055 2.61673 R48 2.03360 0.00048 0.00022 0.00044 0.00066 2.03426 R49 2.03301 0.00048 0.00025 0.00048 0.00073 2.03374 A1 1.89578 -0.00028 0.00539 -0.00214 0.00326 1.89903 A2 1.89665 -0.00007 -0.00341 0.00077 -0.00265 1.89400 A3 1.96522 0.00024 -0.00991 -0.00006 -0.00999 1.95524 A4 1.88028 0.00004 0.00031 -0.00029 0.00002 1.88030 A5 1.91390 -0.00018 0.00196 -0.00087 0.00110 1.91499 A6 1.91003 0.00023 0.00603 0.00257 0.00856 1.91859 A7 2.11892 -0.00038 -0.00058 -0.00158 -0.00261 2.11631 A8 2.02146 -0.00089 0.00420 0.00028 0.00403 2.02549 A9 2.14253 0.00129 -0.00383 0.00280 -0.00148 2.14106 A10 2.10001 0.00074 -0.00059 0.00126 0.00004 2.10004 A11 2.10116 0.00027 -0.00367 -0.00154 -0.00587 2.09529 A12 2.04895 -0.00083 -0.00311 -0.00509 -0.00884 2.04011 A13 1.94819 -0.00081 0.00083 -0.00197 -0.00117 1.94702 A14 1.91892 -0.00085 0.00653 -0.00278 0.00374 1.92266 A15 1.90053 0.00127 -0.01017 0.00135 -0.00882 1.89171 A16 1.89739 0.00115 0.00054 0.00244 0.00295 1.90034 A17 1.90638 -0.00037 0.00260 -0.00031 0.00226 1.90865 A18 1.89158 -0.00038 -0.00029 0.00137 0.00109 1.89267 A19 2.13272 -0.00009 -0.00316 -0.00158 -0.00547 2.12726 A20 2.00766 -0.00038 0.00023 0.00247 0.00197 2.00964 A21 2.13901 0.00054 0.00168 0.00604 0.00700 2.14601 A22 1.92800 -0.00089 0.00308 -0.00433 -0.00126 1.92674 A23 1.90934 -0.00033 0.00162 0.00448 0.00610 1.91544 A24 1.90115 0.00033 -0.00003 -0.00274 -0.00280 1.89835 A25 1.94543 0.00196 -0.01153 0.00722 -0.00429 1.94114 A26 1.89773 -0.00098 0.00613 -0.00402 0.00210 1.89983 A27 1.88108 -0.00010 0.00093 -0.00080 0.00015 1.88123 A28 2.07786 0.00415 -0.00304 0.00083 -0.00221 2.07565 A29 2.09964 0.00011 -0.01603 -0.01487 -0.04657 2.05307 A30 2.02612 -0.00088 -0.02489 -0.03127 -0.07519 1.95093 A31 2.04137 0.00026 -0.01679 -0.01641 -0.05297 1.98840 A32 1.90273 -0.00015 -0.00145 -0.00250 -0.00395 1.89878 A33 1.90875 0.00005 0.00209 0.00150 0.00359 1.91235 A34 1.95936 0.00014 -0.00459 0.00112 -0.00348 1.95588 A35 1.90182 -0.00004 -0.00067 -0.00147 -0.00214 1.89968 A36 1.90062 0.00003 0.00342 0.00125 0.00466 1.90528 A37 1.88981 -0.00003 0.00130 0.00005 0.00135 1.89115 A38 1.97134 -0.00046 0.00519 -0.00224 0.00296 1.97430 A39 1.88503 0.00073 -0.00529 0.00505 -0.00025 1.88478 A40 1.90385 -0.00008 -0.00729 -0.00238 -0.00967 1.89418 A41 1.88996 -0.00005 0.00066 -0.00019 0.00047 1.89044 A42 1.91516 0.00008 0.00095 -0.00010 0.00086 1.91602 A43 1.89699 -0.00021 0.00592 0.00002 0.00592 1.90291 A44 2.10751 -0.00002 0.00138 0.00102 0.00184 2.10935 A45 2.00600 0.00007 -0.00218 -0.00075 -0.00349 2.00251 A46 2.16964 -0.00005 0.00086 0.00023 0.00054 2.17018 A47 2.16354 0.00103 -0.00593 -0.00049 -0.01012 2.15342 A48 2.06892 -0.00071 0.00598 -0.00495 -0.00324 2.06568 A49 2.02250 -0.00058 -0.01272 -0.01087 -0.02716 1.99535 A50 1.90175 0.00023 -0.00254 -0.00482 -0.00737 1.89438 A51 1.96374 0.00008 -0.00142 0.00137 -0.00007 1.96367 A52 1.86013 -0.00011 0.00053 0.00170 0.00222 1.86234 A53 1.96077 -0.00051 0.00223 -0.00329 -0.00109 1.95969 A54 1.84821 0.00041 -0.00310 0.00398 0.00088 1.84909 A55 1.92301 -0.00005 0.00412 0.00145 0.00557 1.92858 A56 1.67358 -0.00018 -0.00200 -0.00476 -0.00679 1.66679 A57 1.86077 0.00073 -0.00773 0.00657 -0.00121 1.85956 A58 1.90347 0.00052 -0.00511 0.00308 -0.00205 1.90142 A59 1.90865 -0.00173 -0.00099 -0.00404 -0.00507 1.90358 A60 1.93077 -0.00074 0.00339 -0.00573 -0.00238 1.92839 A61 2.12996 0.00121 0.00921 0.00364 0.01282 2.14278 A62 2.03935 0.00064 0.00677 0.00616 0.01292 2.05228 A63 1.90342 -0.00036 0.00886 -0.00078 0.00812 1.91154 A64 1.86535 0.00001 -0.01301 -0.00301 -0.01602 1.84933 A65 1.89451 -0.00010 -0.01082 -0.00171 -0.01259 1.88192 A66 1.90392 -0.00033 0.00801 -0.00114 0.00695 1.91087 A67 1.84807 0.00010 -0.00036 -0.00004 -0.00032 1.84774 A68 2.14356 0.00088 0.00509 0.00450 0.00958 2.15314 A69 2.08225 -0.00085 -0.00431 -0.00488 -0.00920 2.07305 A70 2.05658 -0.00003 -0.00098 0.00037 -0.00062 2.05595 A71 2.10888 -0.00006 -0.00040 -0.00090 -0.00130 2.10758 A72 2.09652 0.00010 0.00174 0.00076 0.00250 2.09902 A73 2.07729 -0.00004 -0.00139 0.00021 -0.00118 2.07611 A74 2.12012 0.00012 0.00113 0.00037 0.00150 2.12162 A75 2.07994 0.00004 -0.00089 0.00009 -0.00080 2.07914 A76 2.08312 -0.00016 -0.00024 -0.00046 -0.00070 2.08242 A77 2.10589 0.00012 0.00084 0.00078 0.00162 2.10752 A78 2.08311 -0.00014 -0.00016 -0.00079 -0.00095 2.08217 A79 2.09416 0.00002 -0.00069 0.00002 -0.00067 2.09348 A80 2.09577 -0.00011 0.00003 -0.00043 -0.00041 2.09536 A81 2.09025 -0.00001 0.00022 0.00004 0.00026 2.09051 A82 2.09715 0.00013 -0.00025 0.00039 0.00015 2.09730 A83 2.07908 -0.00003 -0.00060 -0.00019 -0.00079 2.07830 A84 2.10207 0.00001 0.00055 0.00023 0.00079 2.10286 A85 2.10201 0.00002 0.00005 -0.00005 0.00000 2.10201 D1 1.06204 0.00052 0.01887 0.05457 0.07343 1.13547 D2 -2.05526 -0.00030 0.03595 -0.01351 0.02246 -2.03280 D3 -0.97898 0.00065 0.01740 0.05568 0.07308 -0.90590 D4 2.18690 -0.00017 0.03448 -0.01240 0.02211 2.20902 D5 -3.09792 0.00025 0.01867 0.05194 0.07057 -3.02735 D6 0.06797 -0.00057 0.03575 -0.01614 0.01960 0.08757 D7 -3.03927 -0.00025 0.01448 0.04265 0.05713 -2.98214 D8 -0.17816 0.00037 -0.01909 0.01957 0.00052 -0.17764 D9 0.12698 -0.00105 0.03180 -0.02638 0.00538 0.13236 D10 2.98809 -0.00044 -0.00176 -0.04946 -0.05123 2.93686 D11 -1.19020 -0.00008 -0.01979 -0.02903 -0.04878 -1.23898 D12 2.98587 -0.00042 -0.02539 -0.02893 -0.05428 2.93159 D13 0.91587 -0.00021 -0.02281 -0.02976 -0.05250 0.86337 D14 2.22370 -0.00085 0.01288 -0.00714 0.00569 2.22939 D15 0.11658 -0.00118 0.00729 -0.00704 0.00019 0.11677 D16 -1.95341 -0.00098 0.00987 -0.00787 0.00197 -1.95145 D17 -1.08941 0.00032 -0.13188 -0.09075 -0.22272 -1.31212 D18 2.14339 -0.00063 -0.11506 -0.17430 -0.28927 1.85412 D19 1.03023 -0.00049 -0.12284 -0.09385 -0.21679 0.81345 D20 -2.02015 -0.00145 -0.10602 -0.17741 -0.28334 -2.30350 D21 3.09113 -0.00050 -0.12141 -0.09098 -0.21246 2.87867 D22 0.04075 -0.00146 -0.10459 -0.17453 -0.27902 -0.23827 D23 -1.06964 -0.00227 0.02180 -0.00984 0.01198 -1.05767 D24 1.07813 -0.00062 0.01046 -0.00061 0.00985 1.08799 D25 3.13025 -0.00074 0.01248 -0.00059 0.01189 -3.14104 D26 3.07609 -0.00147 0.01635 -0.00722 0.00912 3.08521 D27 -1.05932 0.00018 0.00500 0.00201 0.00700 -1.05232 D28 0.99280 0.00007 0.00702 0.00203 0.00904 1.00184 D29 1.00585 -0.00146 0.01311 -0.00900 0.00411 1.00996 D30 -3.12956 0.00019 0.00176 0.00023 0.00199 -3.12757 D31 -1.07744 0.00008 0.00378 0.00025 0.00403 -1.07341 D32 -3.08105 0.00077 0.04514 0.08314 0.12439 -2.95666 D33 -0.45337 -0.00021 -0.10852 -0.04974 -0.15408 -0.60745 D34 0.15211 -0.00015 0.06225 -0.00031 0.05777 0.20988 D35 2.77980 -0.00113 -0.09141 -0.13319 -0.22071 2.55909 D36 1.90686 -0.00027 -0.00391 -0.00929 -0.01321 1.89365 D37 -0.21978 -0.00058 -0.00022 -0.01693 -0.01716 -0.23694 D38 -2.29097 -0.00101 0.00163 -0.01774 -0.01609 -2.30705 D39 -3.03713 -0.00070 -0.01735 -0.02076 -0.03812 -3.07525 D40 -1.07815 -0.00245 -0.02099 -0.02528 -0.04626 -1.12441 D41 1.25248 0.00004 -0.01881 -0.01331 -0.03212 1.22035 D42 -2.92432 -0.00068 -0.08888 -0.07876 -0.16555 -3.08987 D43 -0.84656 -0.00079 -0.08932 -0.08115 -0.16838 -1.01494 D44 1.25139 -0.00071 -0.08922 -0.07936 -0.16650 1.08490 D45 0.73549 0.00063 0.06754 0.05943 0.12489 0.86038 D46 2.81326 0.00052 0.06710 0.05704 0.12205 2.93531 D47 -1.37197 0.00060 0.06719 0.05884 0.12394 -1.24804 D48 -2.65283 -0.00027 0.01511 -0.03067 -0.01557 -2.66839 D49 0.48154 0.00059 -0.00219 0.04289 0.04071 0.52224 D50 1.54069 -0.00042 0.01462 -0.03245 -0.01782 1.52287 D51 -1.60813 0.00044 -0.00267 0.04111 0.03845 -1.56968 D52 -0.51822 -0.00053 0.01462 -0.03402 -0.01942 -0.53764 D53 2.61615 0.00033 -0.00268 0.03954 0.03685 2.65300 D54 2.89849 -0.00065 -0.01795 -0.05665 -0.07506 2.82342 D55 0.02073 0.00067 0.05320 0.01982 0.07352 0.09424 D56 -0.25063 0.00024 -0.03595 0.01989 -0.01655 -0.26718 D57 -3.12839 0.00156 0.03521 0.09636 0.13203 -2.99636 D58 -1.90189 -0.00053 -0.01824 -0.01730 -0.03631 -1.93820 D59 2.19476 -0.00010 -0.01820 -0.01038 -0.02937 2.16539 D60 0.08526 0.00000 -0.02279 -0.01411 -0.03769 0.04757 D61 0.98224 -0.00184 -0.08596 -0.09116 -0.17633 0.80591 D62 -1.20430 -0.00141 -0.08591 -0.08425 -0.16938 -1.37368 D63 2.96939 -0.00132 -0.09050 -0.08798 -0.17770 2.79168 D64 -1.05194 0.00022 0.03509 0.02826 0.06336 -0.98858 D65 -2.97061 -0.00008 0.04456 0.02404 0.06860 -2.90201 D66 0.91906 0.00051 0.02948 0.02795 0.05743 0.97649 D67 1.13633 0.00013 0.03294 0.02407 0.05703 1.19336 D68 -0.78235 -0.00017 0.04241 0.01986 0.06227 -0.72008 D69 3.10733 0.00042 0.02733 0.02377 0.05110 -3.12476 D70 -3.04685 0.00004 0.03726 0.02653 0.06379 -2.98306 D71 1.31766 -0.00026 0.04673 0.02231 0.06903 1.38669 D72 -1.07585 0.00033 0.03165 0.02622 0.05786 -1.01799 D73 -0.96115 -0.00008 0.01209 -0.02961 -0.01760 -0.97875 D74 1.19445 -0.00003 0.00992 -0.02795 -0.01798 1.17647 D75 -3.09829 -0.00009 0.00721 -0.02993 -0.02271 -3.12099 D76 -3.11513 -0.00006 0.01484 -0.02174 -0.00696 -3.12209 D77 -0.95952 -0.00001 0.01267 -0.02008 -0.00735 -0.96687 D78 1.03092 -0.00006 0.00996 -0.02206 -0.01207 1.01885 D79 1.11189 -0.00021 0.01462 -0.02560 -0.01106 1.10083 D80 -3.01569 -0.00016 0.01244 -0.02394 -0.01144 -3.02713 D81 -1.02525 -0.00022 0.00974 -0.02592 -0.01617 -1.04141 D82 -0.57917 -0.00003 0.04292 0.01754 0.06037 -0.51879 D83 2.60635 -0.00004 0.04880 0.01787 0.06659 2.67294 D84 -2.73933 0.00006 0.03495 0.01544 0.05042 -2.68891 D85 0.44618 0.00005 0.04083 0.01577 0.05664 0.50282 D86 1.53783 0.00017 0.03687 0.01702 0.05393 1.59176 D87 -1.55984 0.00016 0.04275 0.01735 0.06015 -1.49969 D88 -3.09098 -0.00002 0.00452 0.00055 0.00511 -3.08586 D89 0.08479 -0.00006 0.00605 -0.00154 0.00455 0.08934 D90 0.00730 -0.00003 -0.00134 0.00009 -0.00125 0.00605 D91 -3.10012 -0.00007 0.00019 -0.00199 -0.00181 -3.10193 D92 3.08955 0.00006 -0.00410 -0.00049 -0.00454 3.08501 D93 -0.04921 0.00004 -0.00464 -0.00120 -0.00579 -0.05499 D94 -0.01030 0.00002 0.00135 -0.00029 0.00105 -0.00924 D95 3.13413 0.00000 0.00082 -0.00099 -0.00019 3.13394 D96 0.00063 0.00002 0.00026 0.00018 0.00045 0.00107 D97 -3.13410 0.00000 0.00087 -0.00089 -0.00003 -3.13413 D98 3.10842 0.00007 -0.00120 0.00225 0.00107 3.10949 D99 -0.02631 0.00004 -0.00059 0.00118 0.00060 -0.02571 D100 0.00532 0.00000 -0.00027 0.00021 -0.00005 0.00527 D101 -3.14059 0.00000 -0.00134 0.00035 -0.00099 -3.14159 D102 -3.13911 0.00002 0.00027 0.00091 0.00120 -3.13791 D103 -0.00184 0.00002 -0.00080 0.00105 0.00026 -0.00158 D104 -0.00580 0.00000 0.00085 -0.00026 0.00058 -0.00521 D105 -3.14086 0.00000 0.00020 -0.00008 0.00012 -3.14074 D106 3.12889 0.00002 0.00024 0.00081 0.00106 3.12995 D107 -0.00618 0.00002 -0.00041 0.00100 0.00059 -0.00559 D108 0.00287 -0.00001 -0.00084 0.00007 -0.00078 0.00209 D109 3.13793 -0.00001 -0.00019 -0.00011 -0.00031 3.13762 D110 -3.13439 -0.00001 0.00023 -0.00007 0.00017 -3.13422 D111 0.00068 -0.00002 0.00088 -0.00025 0.00063 0.00131 Item Value Threshold Converged? Maximum Force 0.004150 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.993062 0.001800 NO RMS Displacement 0.168308 0.001200 NO Predicted change in Energy=-2.584044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645859 -3.899216 -1.556536 2 6 0 0.507610 -3.424241 -0.700986 3 8 0 1.639032 -3.827935 -0.887115 4 7 0 0.209312 -2.521251 0.237139 5 6 0 1.261343 -1.859002 0.972613 6 6 0 1.954635 -2.815905 1.948236 7 8 0 1.436876 -3.158025 2.978121 8 6 0 0.692196 -0.678900 1.758066 9 8 0 0.115182 0.252016 0.888907 10 1 0 -0.698855 -2.082556 0.245313 11 7 0 3.198565 -3.218553 1.576491 12 6 0 3.806723 -4.293651 2.325867 13 1 0 3.273826 -3.321668 0.588678 14 6 0 -0.366012 4.920628 0.933230 15 6 0 -1.281907 4.002724 0.148170 16 8 0 -2.401428 4.347349 -0.144322 17 7 0 -0.765264 2.792040 -0.125195 18 6 0 -1.581305 1.634371 -0.516687 19 15 0 -1.543902 0.400585 0.853071 20 8 0 -2.073547 -0.893533 0.354668 21 8 0 -1.995321 1.013801 2.110283 22 6 0 -1.140357 1.031473 -1.853268 23 6 0 -1.101217 1.952551 -3.062492 24 6 0 -1.944145 3.050810 -3.216610 25 6 0 -0.221315 1.658742 -4.100563 26 6 0 -1.906944 3.816861 -4.372388 27 6 0 -0.184720 2.420095 -5.257569 28 6 0 -1.031604 3.506338 -5.400058 29 1 0 0.117545 2.557326 0.263776 30 1 0 -0.793610 -4.959694 -1.386512 31 1 0 1.988190 -1.480217 0.263319 32 1 0 -0.026461 -1.035191 2.483093 33 1 0 1.499547 -0.198674 2.300223 34 1 0 4.806907 -4.461440 1.946020 35 1 0 3.871133 -4.017112 3.367531 36 1 0 0.685007 4.738975 0.741076 37 1 0 -0.158271 0.586243 -1.743380 38 1 0 -2.611751 3.334659 -2.427027 39 1 0 0.444781 0.818895 -4.000985 40 1 0 -2.563669 4.664304 -4.463801 41 1 0 0.507284 2.167078 -6.042380 42 1 0 -1.005798 4.104106 -6.294619 43 1 0 -1.819612 0.207616 -2.047572 44 1 0 -2.601479 1.980074 -0.576397 45 1 0 3.237540 -5.215959 2.251333 46 1 0 -0.379726 -3.766183 -2.596705 47 1 0 -1.559917 -3.363827 -1.338543 48 1 0 -0.552812 4.756936 1.989800 49 1 0 -0.611422 5.943736 0.686389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512632 0.000000 3 O 2.382002 1.215619 0.000000 4 N 2.418134 1.335834 2.239525 0.000000 5 C 3.767822 2.412265 2.734582 1.444391 0.000000 6 C 4.496616 3.079340 3.027049 2.461875 1.532371 7 O 5.044825 3.803976 3.928066 3.070078 2.395900 8 C 4.811176 3.690245 4.220179 2.437346 1.527582 9 O 4.877714 4.024504 4.703444 2.850381 2.403557 10 H 2.559242 2.037440 3.129611 1.008607 2.102693 11 N 5.005872 3.531352 2.978732 3.348990 2.442515 12 C 5.920651 4.560905 3.903719 4.521676 3.773297 13 H 4.505489 3.053802 2.259828 3.186769 2.517318 14 C 9.168800 8.548141 9.158123 7.496473 6.972317 15 C 8.108714 7.686564 8.421576 6.692825 6.442644 16 O 8.548813 8.316850 9.149445 7.357930 7.292614 17 N 6.843676 6.371335 7.084154 5.414070 5.190810 18 C 5.707620 5.476047 6.351739 4.587348 4.743660 19 P 5.010087 4.610108 5.571329 3.462695 3.604084 20 O 3.837333 3.765802 4.892442 2.806194 3.526397 21 O 6.277288 5.819289 6.755393 4.567896 4.489226 22 C 4.964300 4.888450 5.680872 4.337425 4.701979 23 C 6.059573 6.088919 6.756868 5.711388 6.032553 24 C 7.262524 7.366530 8.098324 6.900263 7.206316 25 C 6.127251 6.158342 6.625011 6.039324 6.349009 26 C 8.310066 8.470113 9.119429 8.117754 8.415610 27 C 7.337846 7.442986 7.839950 7.400269 7.695254 28 C 8.352466 8.513718 9.016125 8.345639 8.640336 29 H 6.751537 6.071414 6.664161 5.079476 4.616782 30 H 1.084137 2.126202 2.729107 3.096465 4.404838 31 H 4.012685 2.627020 2.637649 2.061273 1.083920 32 H 4.990480 4.016361 4.683118 2.703382 2.149105 33 H 5.759458 4.516135 4.832196 3.363835 2.139153 34 H 6.505125 5.154259 4.296908 5.274704 4.504580 35 H 6.683079 5.312025 4.808334 5.044392 4.147780 36 H 9.037065 8.291508 8.772293 7.293224 6.627146 37 H 4.515749 4.196900 4.842361 3.703254 3.920605 38 H 7.546617 7.641490 8.470139 7.024803 7.316592 39 H 5.424518 5.375700 5.719742 5.401270 5.707415 40 H 9.244677 9.434835 10.127858 9.023329 9.313369 41 H 7.632330 7.732616 7.987352 7.842294 8.123303 42 H 9.307638 9.500270 9.957585 9.382734 9.670121 43 H 4.299404 4.518810 5.440088 4.096724 4.783797 44 H 6.273052 6.236072 7.198018 5.368828 5.662096 45 H 5.595932 4.402153 3.785722 4.526433 4.099956 46 H 1.081886 2.120859 2.646110 3.150793 4.366976 47 H 1.081510 2.164439 3.263811 2.514533 3.945307 48 H 9.354898 8.677355 9.315624 7.524936 6.935161 49 H 10.095326 9.536039 10.150174 8.516539 8.029439 6 7 8 9 10 6 C 0.000000 7 O 1.202407 0.000000 8 C 2.489319 2.861669 0.000000 9 O 3.730671 4.211897 1.398208 0.000000 10 H 3.237091 3.631284 2.488714 2.554818 0.000000 11 N 1.359295 2.252061 3.572772 4.693067 4.272284 12 C 2.399284 2.707628 4.805112 6.029545 5.433035 13 H 1.960729 3.018377 3.875114 4.778953 4.175583 14 C 8.140613 8.526232 5.758026 4.693554 7.044757 15 C 7.759456 8.165583 5.329770 4.070425 6.113921 16 O 8.640966 8.989598 6.201029 4.916568 6.662901 17 N 6.568563 7.062809 4.209310 2.873206 4.889108 18 C 6.195456 6.655086 3.961632 2.600897 3.895499 19 P 4.876982 5.105348 2.642808 1.666108 2.692483 20 O 4.739328 4.932900 3.108847 2.527494 1.820855 21 O 5.504095 5.471495 3.195628 2.554662 3.840100 22 C 6.231591 6.894661 4.396062 3.115037 3.781024 23 C 7.561998 8.309568 5.777426 4.470459 5.233122 24 C 8.734671 9.399768 6.753401 5.378601 6.315624 25 C 7.832318 8.721159 6.373587 5.194894 5.754303 26 C 9.942619 10.670527 8.034293 6.669208 7.588529 27 C 9.160577 10.078273 7.719578 6.524544 7.128809 28 C 10.143264 10.986402 8.469147 7.173340 7.950892 29 H 5.923168 6.463245 3.610579 2.388566 4.711195 30 H 4.823819 5.222174 5.515541 5.758937 3.309041 31 H 2.150380 3.238694 2.134474 2.626814 2.753788 32 H 2.716939 2.625421 1.081238 2.053873 2.560614 33 H 2.679720 3.036648 1.084604 2.027659 3.550301 34 H 3.292909 3.757823 5.592298 6.733977 6.234173 35 H 2.670255 2.610608 4.882590 6.202919 5.863066 36 H 7.755347 8.242105 5.512502 4.525412 6.978119 37 H 5.446744 6.233508 3.818902 2.667475 3.371887 38 H 8.821806 9.368136 6.673809 5.285288 6.336150 39 H 7.133349 8.093706 5.955777 4.933664 5.268527 40 H 10.838950 11.514140 8.823951 7.436129 8.436434 41 H 9.527586 10.516193 8.305465 7.201663 7.684351 42 H 11.162230 12.028670 9.518721 8.227894 9.007758 43 H 6.273205 6.869487 4.645210 3.516861 3.429039 44 H 7.080492 7.439287 4.834062 3.537449 4.560719 45 H 2.738242 2.829435 5.225610 6.442366 5.416413 46 H 5.196996 5.894794 5.444665 5.342317 3.318661 47 H 4.843058 5.258965 4.676520 4.565283 2.211715 48 H 7.977277 8.220843 5.581403 4.685348 7.059973 49 H 9.214566 9.606749 6.834268 5.741485 8.038878 11 12 13 14 15 11 N 0.000000 12 C 1.444733 0.000000 13 H 0.996027 2.060717 0.000000 14 C 8.908775 10.210489 9.016794 0.000000 15 C 8.617516 9.973282 8.636868 1.515827 0.000000 16 O 9.568908 10.922904 9.568679 2.373328 1.207329 17 N 7.398305 8.781673 7.362153 2.410508 1.344397 18 C 7.125969 8.500141 7.025415 3.791923 2.478058 19 P 6.009367 7.268711 6.093897 4.671685 3.679801 20 O 5.890139 7.072765 5.877500 6.087272 4.964138 21 O 6.721177 7.866335 6.991101 4.393563 3.645889 22 C 6.975114 8.384253 6.663179 4.846618 3.585265 23 C 8.169983 9.598819 7.764627 5.031481 3.813687 24 C 9.419459 10.850467 9.072812 4.817457 3.558995 25 C 8.228763 9.641321 7.681763 5.999993 4.966975 26 C 10.533396 11.970505 10.119839 5.634035 4.567347 27 C 9.483952 10.886436 8.894268 6.679186 5.738515 28 C 10.573114 11.997464 10.051038 6.523324 5.576010 29 H 6.676578 8.049728 6.680587 2.503436 2.015194 30 H 5.267677 5.948818 4.809214 10.157992 9.105967 31 H 2.492236 3.934028 2.269287 6.852872 6.385095 32 H 3.998724 5.033446 4.439446 6.163534 5.692856 33 H 3.539791 4.700271 3.978762 5.617493 5.479012 34 H 2.065934 1.082962 2.343458 10.761415 10.580549 35 H 2.073130 1.079670 2.926165 10.186384 10.061605 36 H 8.386784 9.687362 8.467536 1.083772 2.182282 37 H 6.063528 7.489547 5.699961 5.098460 4.063603 38 H 9.629773 11.044361 9.383027 4.341655 2.974296 39 H 7.415696 8.801695 6.797997 6.467463 5.507605 40 H 11.481634 12.920001 11.107639 5.832953 4.832275 41 H 9.710572 11.074966 9.041628 7.550087 6.700277 42 H 11.543499 12.961305 10.992592 7.301906 6.449499 43 H 7.074926 8.428761 6.734150 5.762865 4.417381 44 H 8.080914 9.425912 7.999068 3.990381 2.521385 45 H 2.108687 1.086360 2.520729 10.838513 10.480115 46 H 5.524458 6.483540 4.867515 9.376637 8.288799 47 H 5.582265 6.564548 5.203943 8.672863 7.520218 48 H 8.823383 10.051448 9.048213 1.085371 2.119438 49 H 9.962722 11.269959 10.047508 1.080698 2.122912 16 17 18 19 20 16 O 0.000000 17 N 2.257517 0.000000 18 C 2.858584 1.469485 0.000000 19 P 4.160179 2.698582 1.843873 0.000000 20 O 5.274783 3.940219 2.718798 1.484477 0.000000 21 O 4.044837 3.110070 2.730840 1.469828 2.593497 22 C 3.937744 2.495301 1.531133 2.808049 3.074325 23 C 3.992658 3.073324 2.610143 4.235116 4.552209 24 C 3.365869 3.318669 3.070429 4.873007 5.322463 25 C 5.256743 4.169388 3.833319 5.279270 5.458384 26 C 4.289811 4.515787 4.442491 6.253652 6.675374 27 C 5.896898 5.178478 5.004375 6.577669 6.785647 28 C 5.496042 5.329666 5.258682 7.000699 7.318564 29 H 3.117042 0.992845 2.084960 2.785535 4.088713 30 H 9.526235 7.853732 6.697668 5.857582 4.604738 31 H 7.307218 5.097513 4.801079 4.044861 4.104906 32 H 6.443254 4.690064 4.306133 2.649727 2.956488 33 H 6.469909 4.467258 4.559241 3.422855 4.127349 34 H 11.572571 9.378273 9.166957 8.072584 7.912207 35 H 11.029159 8.947618 8.761021 7.427056 7.360252 36 H 3.234715 2.577647 4.044341 4.878750 6.283635 37 H 4.662045 2.802232 2.151366 2.948899 3.203096 38 H 2.506096 3.000397 2.757208 4.528591 5.089705 39 H 5.951869 4.514340 4.112221 5.262292 5.314706 40 H 4.334130 5.056000 5.072006 6.891180 7.372070 41 H 6.928296 6.084656 5.931211 7.407774 7.546539 42 H 6.311347 6.311985 6.309936 8.068153 8.386268 43 H 4.593284 3.389164 2.106189 2.920101 2.654764 44 H 2.414684 2.057804 1.078811 2.378369 3.066466 45 H 11.357551 9.262741 8.821010 7.507522 7.105515 46 H 8.713832 7.019067 5.910690 5.533373 4.453286 47 H 7.848346 6.324428 5.065362 4.355942 3.038607 48 H 2.853002 2.894677 4.134088 4.610012 6.075697 49 H 2.538239 3.258147 4.578066 5.623507 6.999721 21 22 23 24 25 21 O 0.000000 22 C 4.054752 0.000000 23 C 5.332755 1.520572 0.000000 24 C 5.703316 2.565638 1.393001 0.000000 25 C 6.491353 2.507676 1.392172 2.384821 0.000000 26 C 7.063284 3.833015 2.416748 1.387098 2.751856 27 C 7.716294 3.798787 2.424238 2.767471 1.385518 28 C 7.971619 4.326258 2.807724 2.409913 2.399764 29 H 3.202539 2.896967 3.593772 4.075191 4.468752 30 H 7.025264 6.019317 7.119176 8.297058 7.176161 31 H 5.049729 4.536114 5.691164 6.935659 5.811922 32 H 2.865967 4.931115 6.390244 7.270456 7.116163 33 H 3.704089 5.072853 6.336439 7.270049 6.883417 34 H 8.733588 8.942966 10.056362 11.342988 9.964980 35 H 7.829818 8.823831 10.084956 11.274923 10.234055 36 H 4.789134 4.879358 5.042011 5.042382 5.809537 37 H 4.290487 1.083881 2.120378 3.381397 2.590471 38 H 5.133571 2.792645 2.143770 1.072245 3.365057 39 H 6.583289 2.677787 2.134493 3.362092 1.076542 40 H 7.541073 4.694482 3.384677 2.131351 3.827789 41 H 8.605754 4.642519 3.393086 3.843887 2.135396 42 H 9.009523 5.402293 3.883933 3.385863 3.377735 43 H 4.238935 1.085303 2.142651 3.076672 2.979109 44 H 2.918795 2.159889 2.903827 2.923916 4.264761 45 H 8.137115 8.662802 9.922151 11.184262 9.978565 46 H 6.900300 4.914139 5.782856 7.021616 5.631740 47 H 5.589956 4.445181 5.607699 6.694949 5.886154 48 H 4.013279 5.384557 5.804393 5.652732 6.841142 49 H 5.314782 5.555174 5.497596 5.037715 6.436480 26 27 28 29 30 26 C 0.000000 27 C 2.387583 0.000000 28 C 1.385189 1.384717 0.000000 29 H 5.213349 5.531316 5.856636 0.000000 30 H 9.337177 8.355663 9.372240 7.749790 0.000000 31 H 8.044929 7.100294 8.127652 4.449839 4.750486 32 H 8.606756 8.478320 9.153135 4.225196 5.564538 33 H 8.500143 8.174040 8.912248 3.694940 6.443438 34 H 12.390656 11.142871 12.310100 8.607157 6.536041 35 H 12.436384 11.501301 12.550289 8.182051 6.726754 36 H 5.806549 6.489790 6.494587 2.304218 10.038780 37 H 4.517347 3.963992 4.760353 2.826645 5.593606 38 H 2.124547 3.839125 3.371239 3.910720 8.554800 39 H 3.828361 2.130520 3.370381 4.617079 6.462288 40 H 1.076014 3.365404 2.136512 5.829087 10.257883 41 H 3.367366 1.076483 2.138778 6.330229 8.611638 42 H 2.142322 2.141386 1.076211 6.831323 10.309558 43 H 4.294071 4.227531 4.768824 3.823094 5.309498 44 H 4.273840 5.286560 5.297329 2.903826 7.216998 45 H 12.326038 11.242988 12.363164 8.608641 5.435969 46 H 7.936498 6.737081 7.821336 6.958190 1.749382 47 H 7.803007 7.120652 7.998387 6.359352 1.770965 48 H 6.572279 7.623692 7.510209 2.875208 10.289333 49 H 5.638546 6.923060 6.569802 3.489666 11.100221 31 32 33 34 35 31 H 0.000000 32 H 3.030555 0.000000 33 H 2.455627 1.749830 0.000000 34 H 4.434450 5.948872 5.406965 0.000000 35 H 4.429158 4.986514 4.619961 1.758919 0.000000 36 H 6.372196 6.073039 5.241640 10.153304 9.680843 37 H 3.592269 4.528742 4.440178 7.983970 7.971724 38 H 7.181953 7.063186 7.192643 11.616334 11.386537 39 H 5.084517 6.760398 6.469405 9.070665 9.456314 40 H 8.990007 9.337077 9.268781 13.367514 13.345540 41 H 7.433551 9.122670 8.728138 11.235593 11.751856 42 H 9.118945 10.218596 9.932873 13.231185 13.531289 43 H 4.763229 5.028607 5.484998 9.036572 8.919431 44 H 5.808942 5.008296 5.462628 10.136069 9.665171 45 H 4.412351 5.309071 5.310005 1.767888 1.756295 46 H 4.360322 5.778189 6.343398 6.929712 7.328362 47 H 4.324698 4.730638 5.711316 7.247728 7.215969 48 H 6.952662 5.836876 5.372766 10.663347 9.922366 49 H 7.877312 7.230198 6.692522 11.798841 11.247236 36 37 38 39 40 36 H 0.000000 37 H 4.912109 0.000000 38 H 4.783052 3.747096 0.000000 39 H 6.157262 2.348314 4.260142 0.000000 40 H 6.135977 5.460514 2.432841 4.904299 0.000000 41 H 7.256825 4.628542 4.915527 2.447202 4.261315 42 H 7.263806 5.814416 4.257863 4.261167 2.468335 43 H 5.880722 1.730880 3.248057 3.052370 5.123852 44 H 4.488681 3.045305 2.293433 4.728197 4.724239 45 H 10.387348 7.820154 11.367248 9.127455 13.280310 46 H 9.198486 4.440813 7.445313 4.865671 8.906670 47 H 8.661402 4.210886 6.867377 5.348138 8.673272 48 H 1.758361 5.611326 5.076462 7.238292 6.760259 49 H 1.770641 5.900157 4.527909 7.025030 5.654438 41 42 43 44 45 41 H 0.000000 42 H 2.470854 0.000000 43 H 5.021198 5.820853 0.000000 44 H 6.290974 6.305217 2.432546 0.000000 45 H 11.434562 13.338021 8.571495 9.688813 0.000000 46 H 6.918313 8.718255 4.262147 6.483618 6.220123 47 H 7.549193 8.979964 3.650393 5.497545 6.271618 48 H 8.505710 8.322439 6.213008 4.300391 10.672104 49 H 7.796857 7.230093 6.468179 4.611461 11.908079 46 47 48 49 46 H 0.000000 47 H 1.771359 0.000000 48 H 9.680370 8.833964 0.000000 49 H 10.252557 9.572394 1.763749 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557475 2.762152 1.986900 2 6 0 -3.012267 1.972522 0.779545 3 8 0 -3.676255 2.488731 -0.098167 4 7 0 -2.614246 0.698410 0.727884 5 6 0 -2.824924 -0.083482 -0.468162 6 6 0 -4.307128 -0.416201 -0.669479 7 8 0 -4.864930 -1.254169 -0.011870 8 6 0 -2.031682 -1.386720 -0.391718 9 8 0 -0.663838 -1.118789 -0.281258 10 1 0 -1.923751 0.358137 1.379588 11 7 0 -4.926329 0.280786 -1.658661 12 6 0 -6.365475 0.187254 -1.744474 13 1 0 -4.576999 1.210824 -1.729864 14 6 0 3.232159 -3.296904 -1.732625 15 6 0 3.209957 -2.337265 -0.559454 16 8 0 4.045205 -2.402576 0.309878 17 7 0 2.173494 -1.481052 -0.552601 18 6 0 1.738350 -0.747849 0.644248 19 15 0 0.098985 -1.406740 1.171705 20 8 0 -0.503779 -0.474872 2.157590 21 8 0 0.174411 -2.858062 1.391633 22 6 0 1.712119 0.767443 0.426139 23 6 0 2.997589 1.434524 -0.037230 24 6 0 4.266666 0.955868 0.280237 25 6 0 2.913564 2.616470 -0.768043 26 6 0 5.403949 1.644005 -0.116117 27 6 0 4.047891 3.307677 -1.161994 28 6 0 5.303432 2.823455 -0.835522 29 1 0 1.470712 -1.585844 -1.246040 30 1 0 -3.429178 3.058432 2.559354 31 1 0 -2.466224 0.486966 -1.317165 32 1 0 -2.382816 -1.979768 0.441394 33 1 0 -2.205386 -1.954702 -1.299236 34 1 0 -6.700866 0.750202 -2.606685 35 1 0 -6.653971 -0.845716 -1.868688 36 1 0 2.779003 -2.885903 -2.627214 37 1 0 0.933437 1.017591 -0.285112 38 1 0 4.378240 0.030400 0.810112 39 1 0 1.943478 3.001943 -1.031266 40 1 0 6.372765 1.249391 0.135835 41 1 0 3.949533 4.219023 -1.726432 42 1 0 6.188689 3.353462 -1.141535 43 1 0 1.400417 1.199656 1.371610 44 1 0 2.428435 -1.004137 1.432875 45 1 0 -6.853358 0.574027 -0.854219 46 1 0 -2.067007 3.663198 1.643340 47 1 0 -1.885166 2.192790 2.614189 48 1 0 2.679528 -4.186740 -1.448333 49 1 0 4.258410 -3.568938 -1.934404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2827499 0.1042631 0.0878599 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2649.1865897661 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73571421 A.U. after 15 cycles Convg = 0.4465D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352802 -0.000389646 0.003714620 2 6 0.001759301 0.006597480 -0.002452183 3 8 -0.000417900 -0.003422218 -0.000870535 4 7 0.001887782 -0.004832830 -0.001004096 5 6 0.002223633 0.002743232 0.000693133 6 6 -0.007259309 -0.003180124 0.002245620 7 8 0.002710939 0.003702960 -0.001340657 8 6 -0.003018914 -0.001985357 0.001647708 9 8 -0.001455825 0.001492523 -0.001303724 10 1 -0.002774736 -0.000189188 0.001348230 11 7 0.001089301 -0.003464873 -0.000060794 12 6 0.000958600 -0.000435961 0.001544571 13 1 0.000913800 0.002915137 -0.003695727 14 6 -0.000592014 0.001388876 -0.002455107 15 6 -0.003172363 -0.002692268 0.006821939 16 8 0.003585791 0.000720381 -0.001566955 17 7 -0.006741439 -0.007401334 -0.007280287 18 6 0.005543626 0.007967083 0.003234198 19 15 0.007670347 0.006404224 -0.000433208 20 8 -0.004267412 -0.005057639 -0.001224507 21 8 -0.001287248 -0.000852475 0.000192237 22 6 -0.001118777 -0.000413599 -0.001272446 23 6 -0.002424427 0.000124809 0.000317692 24 6 0.000958269 -0.000292173 -0.000828920 25 6 0.000140482 0.000328871 -0.000571558 26 6 0.000397588 -0.000429639 0.000285221 27 6 0.000075225 -0.000139011 0.000511863 28 6 -0.000219900 -0.000174924 0.000352206 29 1 0.001896032 0.001027426 0.002661884 30 1 -0.000435643 -0.000326043 0.000011200 31 1 0.001945473 0.000276696 0.000991729 32 1 0.001182089 -0.000523457 0.000915458 33 1 -0.000276003 0.000444317 -0.000178013 34 1 0.000301567 -0.000193461 -0.000176467 35 1 0.000137057 -0.000382191 0.000586493 36 1 0.000290136 -0.000354330 -0.000544884 37 1 0.000296801 -0.000134533 0.001967440 38 1 -0.000455061 -0.000157536 0.000498206 39 1 0.000248059 -0.000268022 -0.000091418 40 1 -0.000236142 0.000224057 0.000092786 41 1 0.000146473 -0.000159902 -0.000144071 42 1 -0.000017221 0.000160982 -0.000145074 43 1 0.000491195 -0.000188791 -0.002143252 44 1 -0.000823119 0.000690989 -0.000700525 45 1 0.000555499 -0.000401480 0.000598693 46 1 0.000436099 0.000372848 -0.001020025 47 1 -0.000724175 -0.000576640 -0.000627147 48 1 -0.000333131 0.000288935 -0.000171030 49 1 0.000562398 0.001147821 0.001069482 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967083 RMS 0.002371005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007519765 RMS 0.001385770 Search for a local minimum. Step number 12 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 6.32D-01 RLast= 9.17D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00207 0.00248 0.00324 0.00354 0.00461 Eigenvalues --- 0.00564 0.00973 0.01058 0.01080 0.01240 Eigenvalues --- 0.01292 0.01413 0.01428 0.01839 0.01913 Eigenvalues --- 0.01961 0.01980 0.01999 0.02019 0.02051 Eigenvalues --- 0.02145 0.02154 0.02384 0.02530 0.02577 Eigenvalues --- 0.02786 0.02897 0.03489 0.03952 0.04145 Eigenvalues --- 0.04827 0.05122 0.05231 0.05263 0.05279 Eigenvalues --- 0.05395 0.05977 0.06318 0.06858 0.06923 Eigenvalues --- 0.07096 0.07400 0.07464 0.07516 0.07746 Eigenvalues --- 0.07761 0.09321 0.10086 0.11403 0.12387 Eigenvalues --- 0.13349 0.14078 0.14941 0.15238 0.15556 Eigenvalues --- 0.15692 0.15916 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.16026 0.16114 0.16441 0.16838 Eigenvalues --- 0.17392 0.18008 0.19201 0.19927 0.20150 Eigenvalues --- 0.21993 0.22001 0.22159 0.22552 0.22653 Eigenvalues --- 0.22834 0.23482 0.24734 0.24807 0.24976 Eigenvalues --- 0.25003 0.25008 0.25120 0.25568 0.25702 Eigenvalues --- 0.26103 0.26765 0.28984 0.29378 0.29411 Eigenvalues --- 0.29884 0.30227 0.30544 0.32674 0.32709 Eigenvalues --- 0.33669 0.33832 0.34804 0.34837 0.34874 Eigenvalues --- 0.34893 0.35271 0.35518 0.38767 0.39278 Eigenvalues --- 0.41275 0.41949 0.42995 0.44754 0.46037 Eigenvalues --- 0.46434 0.47026 0.49718 0.50042 0.50050 Eigenvalues --- 0.50055 0.50058 0.50060 0.50065 0.50071 Eigenvalues --- 0.50079 0.50584 0.50753 0.51966 0.53537 Eigenvalues --- 0.56039 0.57018 0.58643 0.58971 0.61586 Eigenvalues --- 0.74820 0.87389 0.88886 0.89862 0.96910 Eigenvalues --- 1.365961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20047529D-03. Quartic linear search produced a step of -0.18503. Iteration 1 RMS(Cart)= 0.04465479 RMS(Int)= 0.00131469 Iteration 2 RMS(Cart)= 0.00169900 RMS(Int)= 0.00032903 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00032903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.00007 0.00032 -0.00030 0.00002 2.85848 R2 2.04872 0.00038 0.00020 0.00034 0.00054 2.04926 R3 2.04447 0.00113 -0.00034 0.00132 0.00099 2.04546 R4 2.04376 0.00020 -0.00019 -0.00005 -0.00024 2.04351 R5 2.29719 0.00088 -0.00095 0.00237 0.00142 2.29861 R6 2.52436 -0.00059 0.00012 -0.00125 -0.00113 2.52323 R7 2.72950 0.00218 -0.00180 0.00869 0.00689 2.73639 R8 1.90599 0.00243 0.00047 0.00112 0.00159 1.90758 R9 2.89576 0.00044 -0.00048 0.00244 0.00196 2.89772 R10 2.88671 0.00177 0.00128 -0.00147 -0.00019 2.88652 R11 2.04831 0.00075 0.00044 0.00010 0.00054 2.04885 R12 2.27222 -0.00337 -0.00031 -0.00109 -0.00140 2.27082 R13 2.56869 0.00453 -0.00170 0.00899 0.00729 2.57599 R14 2.64223 0.00430 -0.00041 0.00432 0.00391 2.64614 R15 2.04324 0.00000 0.00033 -0.00074 -0.00040 2.04284 R16 2.04960 -0.00010 0.00028 -0.00100 -0.00072 2.04888 R17 3.14849 -0.00042 0.00054 -0.00513 -0.00459 3.14390 R18 2.73015 0.00320 -0.00095 0.00720 0.00625 2.73639 R19 1.88222 0.00343 -0.00094 0.00628 0.00534 1.88756 R20 2.04650 0.00037 0.00028 0.00026 0.00054 2.04704 R21 2.04028 0.00048 0.00009 0.00098 0.00107 2.04135 R22 2.05292 0.00001 -0.00028 -0.00019 -0.00047 2.05245 R23 2.86450 0.00036 0.00004 0.00022 0.00027 2.86476 R24 2.04803 0.00044 0.00038 0.00023 0.00061 2.04864 R25 2.05105 -0.00015 -0.00066 0.00077 0.00011 2.05116 R26 2.04222 0.00071 -0.00003 0.00020 0.00017 2.04239 R27 2.28152 -0.00274 -0.00016 -0.00151 -0.00167 2.27985 R28 2.54054 0.00096 -0.00065 0.00278 0.00213 2.54267 R29 2.77692 -0.00752 -0.00348 -0.00254 -0.00603 2.77090 R30 1.87621 0.00249 0.00038 0.00230 0.00268 1.87888 R31 3.48441 0.00095 0.00059 -0.00084 -0.00025 3.48416 R32 2.89342 0.00113 -0.00028 0.00170 0.00142 2.89484 R33 2.03866 0.00104 0.00017 0.00179 0.00196 2.04062 R34 2.80525 0.00634 0.00133 0.00444 0.00577 2.81102 R35 2.77757 0.00020 -0.00005 0.00127 0.00121 2.77879 R36 2.87347 -0.00073 -0.00022 -0.00226 -0.00248 2.87098 R37 2.04824 0.00052 -0.00033 0.00087 0.00054 2.04878 R38 2.05093 0.00022 0.00016 -0.00017 -0.00001 2.05091 R39 2.63239 -0.00097 -0.00002 -0.00163 -0.00165 2.63074 R40 2.63082 0.00046 -0.00014 0.00075 0.00061 2.63144 R41 2.62124 -0.00058 -0.00034 0.00012 -0.00022 2.62102 R42 2.02625 0.00061 0.00024 -0.00006 0.00018 2.02643 R43 2.61825 -0.00050 0.00017 -0.00047 -0.00031 2.61794 R44 2.03437 0.00035 -0.00010 -0.00001 -0.00011 2.03426 R45 2.61763 -0.00011 0.00014 -0.00023 -0.00009 2.61754 R46 2.03337 0.00031 -0.00010 -0.00002 -0.00012 2.03325 R47 2.61673 0.00016 -0.00010 0.00064 0.00054 2.61728 R48 2.03426 0.00024 -0.00012 -0.00010 -0.00022 2.03404 R49 2.03374 0.00021 -0.00014 -0.00008 -0.00022 2.03353 A1 1.89903 0.00025 -0.00060 0.00193 0.00132 1.90036 A2 1.89400 -0.00070 0.00049 -0.00275 -0.00226 1.89174 A3 1.95524 0.00160 0.00185 0.00262 0.00446 1.95970 A4 1.88030 0.00006 0.00000 -0.00055 -0.00056 1.87974 A5 1.91499 -0.00082 -0.00020 -0.00162 -0.00182 1.91317 A6 1.91859 -0.00043 -0.00158 0.00027 -0.00131 1.91728 A7 2.11631 -0.00164 0.00048 -0.00521 -0.00511 2.11120 A8 2.02549 -0.00301 -0.00075 -0.00385 -0.00499 2.02050 A9 2.14106 0.00470 0.00027 0.01018 0.01005 2.15111 A10 2.10004 0.00495 -0.00001 0.01658 0.01666 2.11670 A11 2.09529 -0.00270 0.00109 -0.01218 -0.01100 2.08429 A12 2.04011 -0.00192 0.00164 -0.00959 -0.00787 2.03224 A13 1.94702 -0.00085 0.00022 0.00017 0.00038 1.94740 A14 1.92266 -0.00165 -0.00069 -0.01041 -0.01109 1.91157 A15 1.89171 0.00184 0.00163 0.00628 0.00792 1.89963 A16 1.90034 0.00194 -0.00055 0.00406 0.00351 1.90385 A17 1.90865 -0.00096 -0.00042 -0.00251 -0.00294 1.90571 A18 1.89267 -0.00033 -0.00020 0.00248 0.00229 1.89496 A19 2.12726 0.00033 0.00101 -0.00243 -0.00154 2.12572 A20 2.00964 -0.00104 -0.00037 -0.00250 -0.00299 2.00664 A21 2.14601 0.00068 -0.00130 0.00428 0.00286 2.14887 A22 1.92674 0.00035 0.00023 -0.00407 -0.00385 1.92289 A23 1.91544 -0.00022 -0.00113 0.00580 0.00467 1.92011 A24 1.89835 -0.00011 0.00052 -0.00138 -0.00089 1.89747 A25 1.94114 0.00176 0.00079 0.00634 0.00713 1.94827 A26 1.89983 -0.00158 -0.00039 -0.00555 -0.00595 1.89388 A27 1.88123 -0.00027 -0.00003 -0.00134 -0.00136 1.87987 A28 2.07565 0.00611 0.00041 0.00191 0.00232 2.07797 A29 2.05307 0.00152 0.00862 -0.00701 0.00389 2.05696 A30 1.95093 -0.00121 0.01391 -0.02452 -0.00785 1.94308 A31 1.98840 0.00142 0.00980 -0.00497 0.00772 1.99611 A32 1.89878 -0.00025 0.00073 -0.00207 -0.00133 1.89745 A33 1.91235 0.00053 -0.00066 0.00467 0.00400 1.91634 A34 1.95588 0.00119 0.00064 0.00184 0.00248 1.95836 A35 1.89968 -0.00021 0.00040 -0.00180 -0.00140 1.89828 A36 1.90528 -0.00051 -0.00086 -0.00063 -0.00150 1.90379 A37 1.89115 -0.00079 -0.00025 -0.00211 -0.00236 1.88879 A38 1.97430 -0.00108 -0.00055 -0.00186 -0.00241 1.97189 A39 1.88478 -0.00034 0.00005 -0.00056 -0.00051 1.88426 A40 1.89418 0.00227 0.00179 0.00400 0.00579 1.89996 A41 1.89044 0.00046 -0.00009 0.00071 0.00062 1.89106 A42 1.91602 -0.00041 -0.00016 -0.00041 -0.00056 1.91545 A43 1.90291 -0.00094 -0.00110 -0.00197 -0.00306 1.89985 A44 2.10935 -0.00106 -0.00034 0.00092 -0.00022 2.10913 A45 2.00251 0.00106 0.00065 0.00051 0.00035 2.00286 A46 2.17018 0.00010 -0.00010 0.00159 0.00068 2.17086 A47 2.15342 0.00144 0.00187 -0.00162 0.00070 2.15412 A48 2.06568 -0.00247 0.00060 -0.01172 -0.01058 2.05511 A49 1.99535 0.00100 0.00502 -0.00484 0.00060 1.99594 A50 1.89438 -0.00028 0.00136 -0.00025 0.00111 1.89549 A51 1.96367 0.00085 0.00001 -0.00019 -0.00018 1.96349 A52 1.86234 -0.00027 -0.00041 0.00276 0.00235 1.86470 A53 1.95969 -0.00064 0.00020 -0.00361 -0.00340 1.95628 A54 1.84909 0.00069 -0.00016 0.00308 0.00291 1.85200 A55 1.92858 -0.00034 -0.00103 -0.00128 -0.00230 1.92628 A56 1.66679 0.00148 0.00126 0.00074 0.00200 1.66879 A57 1.85956 0.00088 0.00022 0.00434 0.00457 1.86413 A58 1.90142 -0.00001 0.00038 0.00228 0.00266 1.90408 A59 1.90358 0.00018 0.00094 -0.00101 -0.00008 1.90350 A60 1.92839 -0.00032 0.00044 -0.00330 -0.00287 1.92552 A61 2.14278 -0.00142 -0.00237 -0.00194 -0.00433 2.13846 A62 2.05228 -0.00065 -0.00239 -0.00067 -0.00307 2.04921 A63 1.91154 -0.00195 -0.00150 -0.00564 -0.00714 1.90440 A64 1.84933 0.00249 0.00296 0.00408 0.00705 1.85638 A65 1.88192 0.00198 0.00233 0.00429 0.00662 1.88854 A66 1.91087 -0.00175 -0.00129 -0.00356 -0.00485 1.90602 A67 1.84774 -0.00014 0.00006 0.00164 0.00171 1.84945 A68 2.15314 -0.00034 -0.00177 0.00117 -0.00061 2.15253 A69 2.07305 0.00016 0.00170 -0.00164 0.00006 2.07311 A70 2.05595 0.00018 0.00011 0.00063 0.00074 2.05670 A71 2.10758 0.00011 0.00024 -0.00027 -0.00003 2.10754 A72 2.09902 -0.00031 -0.00046 -0.00082 -0.00128 2.09774 A73 2.07611 0.00019 0.00022 0.00122 0.00143 2.07754 A74 2.12162 -0.00018 -0.00028 -0.00029 -0.00057 2.12106 A75 2.07914 0.00022 0.00015 0.00047 0.00062 2.07976 A76 2.08242 -0.00004 0.00013 -0.00018 -0.00005 2.08237 A77 2.10752 -0.00002 -0.00030 0.00022 -0.00008 2.10743 A78 2.08217 -0.00012 0.00018 -0.00052 -0.00034 2.08182 A79 2.09348 0.00014 0.00012 0.00031 0.00043 2.09392 A80 2.09536 -0.00015 0.00008 -0.00024 -0.00017 2.09519 A81 2.09051 -0.00002 -0.00005 -0.00016 -0.00021 2.09031 A82 2.09730 0.00017 -0.00003 0.00040 0.00038 2.09768 A83 2.07830 0.00005 0.00015 -0.00005 0.00010 2.07840 A84 2.10286 -0.00008 -0.00015 -0.00012 -0.00026 2.10260 A85 2.10201 0.00003 0.00000 0.00016 0.00016 2.10217 D1 1.13547 -0.00106 -0.01359 -0.00411 -0.01758 1.11789 D2 -2.03280 0.00079 -0.00416 0.04195 0.03768 -1.99511 D3 -0.90590 -0.00088 -0.01352 -0.00298 -0.01640 -0.92230 D4 2.20902 0.00097 -0.00409 0.04307 0.03887 2.24788 D5 -3.02735 -0.00089 -0.01306 -0.00313 -0.01607 -3.04342 D6 0.08757 0.00096 -0.00363 0.04293 0.03919 0.12676 D7 -2.98214 -0.00158 -0.01057 -0.01608 -0.02681 -3.00895 D8 -0.17764 -0.00081 -0.00010 -0.03564 -0.03589 -0.21354 D9 0.13236 0.00018 -0.00100 0.03043 0.02959 0.16195 D10 2.93686 0.00095 0.00948 0.01087 0.02051 2.95737 D11 -1.23898 -0.00031 0.00903 -0.05770 -0.04868 -1.28766 D12 2.93159 -0.00107 0.01004 -0.05586 -0.04584 2.88575 D13 0.86337 -0.00082 0.00971 -0.05660 -0.04689 0.81648 D14 2.22939 -0.00085 -0.00105 -0.03804 -0.03908 2.19031 D15 0.11677 -0.00161 -0.00003 -0.03620 -0.03624 0.08053 D16 -1.95145 -0.00136 -0.00036 -0.03695 -0.03729 -1.98874 D17 -1.31212 -0.00057 0.04121 -0.16188 -0.12063 -1.43275 D18 1.85412 0.00096 0.05353 -0.13364 -0.08016 1.77396 D19 0.81345 -0.00188 0.04011 -0.17208 -0.13192 0.68152 D20 -2.30350 -0.00035 0.05243 -0.14384 -0.09145 -2.39495 D21 2.87867 -0.00170 0.03931 -0.16817 -0.12881 2.74985 D22 -0.23827 -0.00017 0.05163 -0.13993 -0.08834 -0.32662 D23 -1.05767 -0.00255 -0.00222 -0.00809 -0.01031 -1.06797 D24 1.08799 -0.00025 -0.00182 0.00109 -0.00073 1.08725 D25 -3.14104 -0.00076 -0.00220 0.00199 -0.00022 -3.14126 D26 3.08521 -0.00170 -0.00169 -0.00429 -0.00598 3.07924 D27 -1.05232 0.00060 -0.00129 0.00489 0.00360 -1.04872 D28 1.00184 0.00008 -0.00167 0.00579 0.00412 1.00596 D29 1.00996 -0.00147 -0.00076 -0.00501 -0.00577 1.00419 D30 -3.12757 0.00084 -0.00037 0.00417 0.00380 -3.12377 D31 -1.07341 0.00032 -0.00075 0.00507 0.00432 -1.06909 D32 -2.95666 -0.00160 -0.02302 0.00075 -0.02174 -2.97840 D33 -0.60745 0.00088 0.02851 -0.04224 -0.01439 -0.62184 D34 0.20988 -0.00005 -0.01069 0.02944 0.01940 0.22928 D35 2.55909 0.00243 0.04084 -0.01355 0.02676 2.58585 D36 1.89365 0.00092 0.00244 0.00418 0.00661 1.90026 D37 -0.23694 -0.00025 0.00318 -0.00471 -0.00155 -0.23848 D38 -2.30705 0.00002 0.00298 -0.00339 -0.00039 -2.30745 D39 -3.07525 -0.00092 0.00705 -0.01495 -0.00790 -3.08315 D40 -1.12441 0.00000 0.00856 -0.01480 -0.00624 -1.13065 D41 1.22035 -0.00118 0.00594 -0.01226 -0.00631 1.21405 D42 -3.08987 0.00068 0.03063 -0.03571 -0.00538 -3.09525 D43 -1.01494 0.00059 0.03116 -0.03639 -0.00553 -1.02047 D44 1.08490 0.00073 0.03081 -0.03470 -0.00418 1.08072 D45 0.86038 -0.00071 -0.02311 0.01666 -0.00616 0.85422 D46 2.93531 -0.00081 -0.02258 0.01598 -0.00631 2.92900 D47 -1.24804 -0.00067 -0.02293 0.01768 -0.00496 -1.25299 D48 -2.66839 0.00094 0.00288 0.04268 0.04555 -2.62284 D49 0.52224 -0.00131 -0.00753 -0.02242 -0.02994 0.49230 D50 1.52287 0.00127 0.00330 0.04332 0.04661 1.56948 D51 -1.56968 -0.00098 -0.00712 -0.02179 -0.02889 -1.59857 D52 -0.53764 0.00133 0.00359 0.04378 0.04736 -0.49027 D53 2.65300 -0.00092 -0.00682 -0.02132 -0.02813 2.62487 D54 2.82342 0.00137 0.01389 0.02184 0.03583 2.85925 D55 0.09424 0.00128 -0.01360 0.07515 0.06145 0.15570 D56 -0.26718 -0.00094 0.00306 -0.04583 -0.04268 -0.30986 D57 -2.99636 -0.00102 -0.02443 0.00748 -0.01706 -3.01341 D58 -1.93820 -0.00023 0.00672 -0.01447 -0.00762 -1.94582 D59 2.16539 0.00021 0.00543 -0.00950 -0.00394 2.16145 D60 0.04757 0.00030 0.00697 -0.00965 -0.00255 0.04503 D61 0.80591 -0.00089 0.03263 -0.06736 -0.03486 0.77105 D62 -1.37368 -0.00046 0.03134 -0.06239 -0.03118 -1.40486 D63 2.79168 -0.00037 0.03288 -0.06254 -0.02978 2.76190 D64 -0.98858 0.00004 -0.01172 0.01899 0.00727 -0.98131 D65 -2.90201 -0.00154 -0.01269 0.01423 0.00154 -2.90047 D66 0.97649 0.00060 -0.01063 0.02097 0.01034 0.98683 D67 1.19336 0.00049 -0.01055 0.01605 0.00549 1.19885 D68 -0.72008 -0.00110 -0.01152 0.01128 -0.00024 -0.72031 D69 -3.12476 0.00105 -0.00946 0.01802 0.00856 -3.11620 D70 -2.98306 0.00015 -0.01180 0.01440 0.00259 -2.98047 D71 1.38669 -0.00144 -0.01277 0.00963 -0.00314 1.38355 D72 -1.01799 0.00071 -0.01071 0.01637 0.00565 -1.01234 D73 -0.97875 -0.00062 0.00326 -0.02961 -0.02636 -1.00511 D74 1.17647 -0.00010 0.00333 -0.02912 -0.02579 1.15068 D75 -3.12099 0.00011 0.00420 -0.02777 -0.02357 3.13862 D76 -3.12209 -0.00041 0.00129 -0.02640 -0.02511 3.13598 D77 -0.96687 0.00011 0.00136 -0.02591 -0.02455 -0.99142 D78 1.01885 0.00032 0.00223 -0.02456 -0.02233 0.99652 D79 1.10083 -0.00064 0.00205 -0.02711 -0.02507 1.07576 D80 -3.02713 -0.00012 0.00212 -0.02662 -0.02450 -3.05164 D81 -1.04141 0.00009 0.00299 -0.02527 -0.02228 -1.06369 D82 -0.51879 -0.00097 -0.01117 0.01679 0.00562 -0.51317 D83 2.67294 -0.00108 -0.01232 0.01301 0.00069 2.67363 D84 -2.68891 0.00047 -0.00933 0.02127 0.01194 -2.67698 D85 0.50282 0.00036 -0.01048 0.01748 0.00700 0.50982 D86 1.59176 0.00047 -0.00998 0.01886 0.00888 1.60064 D87 -1.49969 0.00036 -0.01113 0.01508 0.00395 -1.49574 D88 -3.08586 -0.00015 -0.00095 -0.00276 -0.00372 -3.08958 D89 0.08934 -0.00020 -0.00084 -0.00738 -0.00823 0.08111 D90 0.00605 -0.00003 0.00023 0.00092 0.00115 0.00720 D91 -3.10193 -0.00008 0.00034 -0.00370 -0.00336 -3.10529 D92 3.08501 0.00012 0.00084 0.00255 0.00338 3.08840 D93 -0.05499 0.00009 0.00107 0.00214 0.00321 -0.05179 D94 -0.00924 0.00003 -0.00019 -0.00105 -0.00124 -0.01048 D95 3.13394 0.00000 0.00004 -0.00145 -0.00142 3.13252 D96 0.00107 0.00003 -0.00008 -0.00027 -0.00035 0.00072 D97 -3.13413 0.00000 0.00000 -0.00159 -0.00159 -3.13572 D98 3.10949 0.00007 -0.00020 0.00425 0.00406 3.11355 D99 -0.02571 0.00004 -0.00011 0.00293 0.00282 -0.02289 D100 0.00527 -0.00002 0.00001 0.00050 0.00051 0.00578 D101 -3.14159 0.00001 0.00018 0.00088 0.00106 -3.14052 D102 -3.13791 0.00001 -0.00022 0.00091 0.00069 -3.13722 D103 -0.00158 0.00004 -0.00005 0.00129 0.00124 -0.00034 D104 -0.00521 -0.00002 -0.00011 -0.00030 -0.00041 -0.00562 D105 -3.14074 -0.00001 -0.00002 -0.00004 -0.00006 -3.14080 D106 3.12995 0.00001 -0.00020 0.00103 0.00084 3.13078 D107 -0.00559 0.00002 -0.00011 0.00130 0.00119 -0.00440 D108 0.00209 0.00001 0.00014 0.00018 0.00032 0.00241 D109 3.13762 0.00000 0.00006 -0.00008 -0.00002 3.13760 D110 -3.13422 -0.00002 -0.00003 -0.00020 -0.00023 -3.13445 D111 0.00131 -0.00003 -0.00012 -0.00046 -0.00058 0.00074 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.189447 0.001800 NO RMS Displacement 0.044644 0.001200 NO Predicted change in Energy=-1.309812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655461 -3.871192 -1.543186 2 6 0 0.522301 -3.380326 -0.730776 3 8 0 1.648295 -3.781938 -0.955289 4 7 0 0.233444 -2.520822 0.249362 5 6 0 1.279013 -1.851014 0.994314 6 6 0 1.975217 -2.805669 1.971698 7 8 0 1.509612 -3.057774 3.050428 8 6 0 0.680582 -0.683850 1.777133 9 8 0 0.108817 0.244376 0.898354 10 1 0 -0.684231 -2.101978 0.287133 11 7 0 3.185922 -3.273543 1.555192 12 6 0 3.803164 -4.333128 2.325325 13 1 0 3.198120 -3.421171 0.567382 14 6 0 -0.370560 4.925581 0.914421 15 6 0 -1.290165 3.991975 0.152278 16 8 0 -2.388162 4.352138 -0.194418 17 7 0 -0.767331 2.781731 -0.116775 18 6 0 -1.572799 1.626799 -0.525891 19 15 0 -1.547944 0.381245 0.833283 20 8 0 -2.066463 -0.913270 0.315489 21 8 0 -2.030561 0.982138 2.085598 22 6 0 -1.110523 1.032756 -1.860086 23 6 0 -1.091374 1.955097 -3.067175 24 6 0 -1.957886 3.034006 -3.219286 25 6 0 -0.200786 1.685222 -4.103063 26 6 0 -1.934871 3.805106 -4.371934 27 6 0 -0.178174 2.451412 -5.257034 28 6 0 -1.049730 3.518523 -5.398100 29 1 0 0.099538 2.546741 0.309691 30 1 0 -0.780115 -4.934930 -1.373194 31 1 0 2.010574 -1.459722 0.296308 32 1 0 -0.040651 -1.050347 2.494152 33 1 0 1.473706 -0.192059 2.329068 34 1 0 4.771831 -4.556618 1.895020 35 1 0 3.942853 -4.009592 3.346463 36 1 0 0.679502 4.729345 0.729691 37 1 0 -0.117777 0.614590 -1.737543 38 1 0 -2.636265 3.296107 -2.431241 39 1 0 0.484626 0.861052 -4.004192 40 1 0 -2.611387 4.636878 -4.462200 41 1 0 0.521585 2.216884 -6.040554 42 1 0 -1.035192 4.120193 -6.290158 43 1 0 -1.765642 0.191785 -2.063685 44 1 0 -2.594414 1.968574 -0.600518 45 1 0 3.201750 -5.237477 2.334892 46 1 0 -0.429306 -3.729826 -2.592223 47 1 0 -1.571099 -3.353638 -1.291929 48 1 0 -0.561809 4.792060 1.974493 49 1 0 -0.604775 5.945171 0.642981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512641 0.000000 3 O 2.379261 1.216372 0.000000 4 N 2.413894 1.335236 2.245752 0.000000 5 C 3.776535 2.426384 2.768715 1.448036 0.000000 6 C 4.517767 3.121628 3.102778 2.466040 1.533410 7 O 5.143003 3.921265 4.073010 3.124562 2.395214 8 C 4.792565 3.685870 4.242728 2.430736 1.527481 9 O 4.845940 3.995434 4.692247 2.843069 2.401921 10 H 2.545784 2.031263 3.131542 1.009448 2.101765 11 N 4.971253 3.511685 2.987520 3.314952 2.444274 12 C 5.920989 4.583847 3.963547 4.509654 3.782039 13 H 4.416685 2.974372 2.202416 3.114654 2.516075 14 C 9.138064 8.514221 9.131948 7.500402 6.974935 15 C 8.068881 7.643012 8.384209 6.689344 6.438184 16 O 8.511438 8.279461 9.112359 7.369351 7.303448 17 N 6.805039 6.325432 7.044154 5.408574 5.185014 18 C 5.666066 5.431641 6.309854 4.589803 4.747530 19 P 4.952510 4.569640 5.545000 3.454895 3.605634 20 O 3.767613 3.725954 4.862465 2.806808 3.540110 21 O 6.214000 5.786204 6.743693 4.557215 4.491206 22 C 4.935201 4.839085 5.622366 4.345564 4.708886 23 C 6.038063 6.043959 6.699210 5.726117 6.049868 24 C 7.224083 7.313526 8.036623 6.905763 7.217712 25 C 6.134610 6.128210 6.573996 6.068193 6.377933 26 C 8.280354 8.421767 9.059568 8.128674 8.433111 27 C 7.348183 7.415312 7.790742 7.430542 7.727459 28 C 8.344081 8.476397 8.961843 8.367440 8.667060 29 H 6.722577 6.032530 6.637092 5.069690 4.604358 30 H 1.084423 2.127388 2.720516 3.080245 4.399504 31 H 4.038151 2.637911 2.662785 2.070344 1.084206 32 H 4.963392 4.018193 4.713043 2.697500 2.152231 33 H 5.750107 4.520272 4.868748 3.359548 2.138131 34 H 6.461159 5.131957 4.298938 5.239238 4.509029 35 H 6.713592 5.359107 4.880768 5.056499 4.157897 36 H 8.995406 8.241628 8.730386 7.279739 6.612909 37 H 4.522070 4.169248 4.802123 3.728533 3.936149 38 H 7.488818 7.579108 8.404439 7.018370 7.318243 39 H 5.454400 5.357794 5.675147 5.439935 5.742074 40 H 9.205082 9.381848 10.065772 9.029094 9.327459 41 H 7.660053 7.715082 7.944511 7.879843 8.161547 42 H 9.302697 9.465215 9.904827 9.406266 9.699195 43 H 4.243961 4.446494 5.354809 4.087147 4.774339 44 H 6.225032 6.192060 7.155056 5.373430 5.668878 45 H 5.637757 4.475129 3.918815 4.532162 4.118519 46 H 1.082408 2.119597 2.645505 3.158407 4.394489 47 H 1.081381 2.167470 3.265159 2.515062 3.950686 48 H 9.350656 8.676500 9.326393 7.555577 6.962744 49 H 10.056982 9.493282 10.111747 8.516489 8.028237 6 7 8 9 10 6 C 0.000000 7 O 1.201667 0.000000 8 C 2.493200 2.818525 0.000000 9 O 3.733401 4.183042 1.400276 0.000000 10 H 3.225772 3.655447 2.468583 2.551057 0.000000 11 N 1.363155 2.256613 3.610054 4.719721 4.237762 12 C 2.408231 2.722624 4.834073 6.052932 5.410081 13 H 1.961234 3.024671 3.910808 4.805160 4.109922 14 C 8.148173 8.475348 5.771905 4.705714 7.062468 15 C 7.757639 8.120159 5.327977 4.069186 6.125487 16 O 8.658252 8.979335 6.218149 4.929784 6.692599 17 N 6.565236 7.022497 4.206376 2.869895 4.901088 18 C 6.202672 6.651055 3.964940 2.601423 3.918461 19 P 4.885189 5.107958 2.644165 1.663678 2.685270 20 O 4.760187 4.986693 3.120144 2.532137 1.823293 21 O 5.514228 5.457528 3.197024 2.555539 3.815606 22 C 6.240021 6.907292 4.402744 3.117262 3.823457 23 C 7.580179 8.325807 5.794065 4.482460 5.279868 24 C 8.747423 9.404395 6.763740 5.385931 6.347874 25 C 7.861668 8.751795 6.400471 5.214026 5.818112 26 C 9.961566 10.679656 8.049991 6.680674 7.626575 27 C 9.193942 10.110078 7.748990 6.545394 7.192166 28 C 10.171510 11.007976 8.493403 7.190800 8.002843 29 H 5.910053 6.396134 3.595513 2.376446 4.714381 30 H 4.828448 5.323062 5.489068 5.724975 3.285041 31 H 2.149361 3.223338 2.136281 2.623564 2.770298 32 H 2.723571 2.596637 1.081024 2.060393 2.528054 33 H 2.685178 2.955330 1.084222 2.024930 3.531852 34 H 3.300417 3.771415 5.634762 6.766579 6.195093 35 H 2.685331 2.629498 4.915869 6.228107 5.865868 36 H 7.745830 8.167871 5.513603 4.524276 6.980157 37 H 5.462350 6.249745 3.830962 2.671396 3.435102 38 H 8.825152 9.359957 6.674725 5.285333 6.351324 39 H 7.167843 8.134830 5.987390 4.955450 5.344272 40 H 10.854652 11.516504 8.836090 7.445074 8.466538 41 H 9.567406 10.556711 8.340010 7.225621 7.755397 42 H 11.193229 12.051796 9.544836 8.246540 9.060868 43 H 6.266025 6.887748 4.637093 3.505715 3.457910 44 H 7.091630 7.445577 4.838820 3.539341 4.583243 45 H 2.747724 2.850689 5.234778 6.456050 5.396807 46 H 5.240722 6.004212 5.440688 5.316764 3.317464 47 H 4.850555 5.332389 4.649406 4.534882 2.201505 48 H 8.010117 8.189525 5.618548 4.721149 7.098586 49 H 9.219492 9.556121 6.847070 5.750956 8.055405 11 12 13 14 15 11 N 0.000000 12 C 1.448038 0.000000 13 H 0.998855 2.070775 0.000000 14 C 8.960177 10.253502 9.084282 0.000000 15 C 8.648194 9.998573 8.675928 1.515967 0.000000 16 O 9.606381 10.959720 9.602667 2.372568 1.206447 17 N 7.422266 8.801960 7.393840 2.411822 1.345523 18 C 7.140706 8.517696 7.031281 3.794975 2.476661 19 P 6.023962 7.286004 6.087215 4.695083 3.683421 20 O 5.890272 7.084306 5.836853 6.109581 4.968974 21 O 6.753062 7.895687 7.002372 4.435989 3.653085 22 C 6.976229 8.393729 6.655408 4.837305 3.583135 23 C 8.185366 9.621711 7.779075 5.019607 3.814874 24 C 9.436078 10.872308 9.088045 4.815101 3.568052 25 C 8.250757 9.673486 7.709790 5.975274 4.961429 26 C 10.557491 12.000383 10.147094 5.625663 4.573736 27 C 9.513080 10.925805 8.933667 6.651721 5.733281 28 C 10.602885 12.035377 10.089130 6.503000 5.575720 29 H 6.704680 8.069214 6.729307 2.499114 2.011157 30 H 5.202413 5.920106 4.677996 10.130676 9.070658 31 H 2.501235 3.948006 2.308902 6.842803 6.374686 32 H 4.029271 5.057674 4.452291 6.190000 5.698304 33 H 3.609170 4.751298 4.062549 5.620746 5.466584 34 H 2.068060 1.083248 2.351262 10.831337 10.623718 35 H 2.079270 1.080236 2.936692 10.215560 10.080296 36 H 8.426731 9.717598 8.532332 1.084096 2.180988 37 H 6.072406 7.507369 5.709222 5.067688 4.043840 38 H 9.641048 11.058770 9.389015 4.356841 2.995128 39 H 7.436305 8.834874 6.826402 6.437740 5.498072 40 H 11.506196 12.949053 11.134595 5.832041 4.843029 41 H 9.743656 11.120222 9.089351 7.516957 6.692126 42 H 11.577333 13.003649 11.037162 7.279859 6.448754 43 H 7.044342 8.411293 6.679438 5.764043 4.424705 44 H 8.095626 9.444629 7.997924 3.998057 2.522285 45 H 2.113107 1.086111 2.534379 10.865859 10.493993 46 H 5.520789 6.516138 4.820434 9.338954 8.240119 47 H 5.544525 6.551842 5.119281 8.651863 7.491507 48 H 8.903665 10.121518 9.141892 1.085429 2.119223 49 H 10.009306 11.309449 10.109208 1.080787 2.127328 16 17 18 19 20 16 O 0.000000 17 N 2.258162 0.000000 18 C 2.863942 1.466295 0.000000 19 P 4.186899 2.697091 1.843740 0.000000 20 O 5.299813 3.940511 2.720951 1.487529 0.000000 21 O 4.084514 3.112031 2.728554 1.470471 2.593674 22 C 3.927481 2.493156 1.531882 2.805359 3.071475 23 C 3.959823 3.081101 2.607235 4.230726 4.541007 24 C 3.327527 3.332662 3.063152 4.860917 5.299756 25 C 5.212923 4.172984 3.831709 5.280408 5.454953 26 C 4.237494 4.529550 4.434881 6.242342 6.652242 27 C 5.841823 5.184446 5.000869 6.576765 6.777886 28 C 5.437335 5.339944 5.252679 6.994345 7.302029 29 H 3.114842 0.994262 2.083555 2.770870 4.082067 30 H 9.498682 7.818287 6.663525 5.806877 4.547537 31 H 7.305300 5.086976 4.800332 4.042345 4.113540 32 H 6.475034 4.693595 4.316856 2.660803 2.978134 33 H 6.475472 4.455090 4.554144 3.420003 4.136115 34 H 11.618829 9.411749 9.184214 8.090076 7.907666 35 H 11.069694 8.961134 8.785582 7.466216 7.408502 36 H 3.225961 2.569636 4.034245 4.886534 6.288958 37 H 4.637364 2.783040 2.147034 2.951097 3.216624 38 H 2.485988 3.018981 2.747346 4.509765 5.058463 39 H 5.912273 4.513138 4.113143 5.269034 5.321270 40 H 4.283091 5.071964 5.062980 6.876297 7.343527 41 H 6.870461 6.088637 5.928419 7.409599 7.542886 42 H 6.248389 6.322490 6.303396 8.061393 8.368622 43 H 4.603284 3.390413 2.112171 2.911308 2.640475 44 H 2.426692 2.057538 1.079850 2.381281 3.069662 45 H 11.384430 9.277499 8.837346 7.508959 7.108504 46 H 8.654751 6.974416 5.854121 5.466841 4.366699 47 H 7.826308 6.298395 5.039005 4.297257 2.963878 48 H 2.869368 2.908103 4.158473 4.661557 6.129198 49 H 2.533665 3.257454 4.577299 5.646508 7.020113 21 22 23 24 25 21 O 0.000000 22 C 4.051846 0.000000 23 C 5.327269 1.519258 0.000000 24 C 5.688343 2.563290 1.392130 0.000000 25 C 6.491682 2.506847 1.392496 2.384886 0.000000 26 C 7.048264 3.830778 2.415868 1.386983 2.751954 27 C 7.713907 3.797515 2.423994 2.767528 1.385355 28 C 7.962475 4.324382 2.806999 2.409716 2.399754 29 H 3.184203 2.909352 3.629261 4.113891 4.506086 30 H 6.966961 5.996624 7.102037 8.264329 7.184304 31 H 5.049259 4.539133 5.709298 6.949940 5.842539 32 H 2.873613 4.944020 6.408204 7.280186 7.143685 33 H 3.703769 5.072220 6.348965 7.277881 6.906549 34 H 8.774205 8.941141 10.069905 11.360581 9.983211 35 H 7.885989 8.835724 10.102262 11.293363 10.251639 36 H 4.819179 4.855503 5.024803 5.042262 5.779023 37 H 4.290716 1.084169 2.124328 3.381588 2.597851 38 H 5.111083 2.788703 2.142290 1.072338 3.364743 39 H 6.589869 2.677905 2.135113 3.362093 1.076485 40 H 7.521179 4.691832 3.383561 2.130985 3.827825 41 H 8.606532 4.641363 3.392808 3.843828 2.135030 42 H 8.999524 5.400322 3.883093 3.385472 3.377677 43 H 4.232185 1.085295 2.137966 3.074181 2.972910 44 H 2.916541 2.159675 2.888547 2.897975 4.251772 45 H 8.131595 8.689612 9.967265 11.219990 10.047303 46 H 6.829980 4.866442 5.743018 6.962700 5.626509 47 H 5.515229 4.446952 5.618212 6.683286 5.930459 48 H 4.084738 5.397912 5.809235 5.658191 6.835164 49 H 5.361502 5.536511 5.470167 5.022240 6.390251 26 27 28 29 30 26 C 0.000000 27 C 2.387859 0.000000 28 C 1.385142 1.385004 0.000000 29 H 5.257368 5.574464 5.902885 0.000000 30 H 9.312042 8.366875 9.366612 7.718891 0.000000 31 H 8.067059 7.136330 8.159330 4.438917 4.759438 32 H 8.620130 8.506593 9.174991 4.210768 5.531108 33 H 8.514644 8.201561 8.935618 3.669775 6.425050 34 H 12.416642 11.169912 12.340506 8.648774 6.453561 35 H 12.457560 11.521615 12.572421 8.184042 6.740759 36 H 5.806526 6.462621 6.481216 2.297067 9.997540 37 H 4.518986 3.970439 4.764561 2.823402 5.600769 38 H 2.125400 3.839379 3.371767 3.944474 8.503806 39 H 3.828400 2.130296 3.370368 4.647518 6.489617 40 H 1.075949 3.365791 2.136679 5.872711 10.223259 41 H 3.367628 1.076368 2.139169 6.372796 8.638698 42 H 2.142027 2.141647 1.076097 6.879053 10.307126 43 H 4.291007 4.221783 4.764246 3.828528 5.266047 44 H 4.246343 5.268253 5.273061 2.901747 7.179629 45 H 12.374761 11.321672 12.431484 8.620859 5.449466 46 H 7.887287 6.735874 7.797207 6.935133 1.749678 47 H 7.801691 7.166653 8.022410 6.338035 1.769956 48 H 6.567840 7.610571 7.497672 2.872352 10.289266 49 H 5.612345 6.870118 6.525432 3.486613 11.066720 31 32 33 34 35 31 H 0.000000 32 H 3.034079 0.000000 33 H 2.455058 1.748482 0.000000 34 H 4.446480 5.984387 5.487750 0.000000 35 H 4.420292 5.035064 4.658899 1.758729 0.000000 36 H 6.345402 6.085785 5.235359 10.214414 9.688445 37 H 3.601278 4.548100 4.440814 7.990318 7.982412 38 H 7.186831 7.063170 7.191642 11.630207 11.403504 39 H 5.119454 6.793956 6.495961 9.084712 9.471781 40 H 9.009686 9.345803 9.280514 13.395765 13.367674 41 H 7.475984 9.155988 8.761284 11.265800 11.772432 42 H 9.153889 10.241470 9.958973 13.266714 13.555028 43 H 4.749405 5.029152 5.471471 8.997624 8.916736 44 H 5.810630 5.021212 5.458976 10.152212 9.698092 45 H 4.454903 5.298168 5.333143 1.766978 1.755053 46 H 4.410215 5.762107 6.352665 6.918870 7.379839 47 H 4.351757 4.688479 5.690170 7.199761 7.235234 48 H 6.965503 5.888579 5.395413 10.763448 9.982152 49 H 7.860832 7.258260 6.695414 11.864361 11.273289 36 37 38 39 40 36 H 0.000000 37 H 4.863549 0.000000 38 H 4.799998 3.743598 0.000000 39 H 6.116479 2.358247 4.259533 0.000000 40 H 6.147701 5.460828 2.433738 4.904276 0.000000 41 H 7.223131 4.635950 4.915677 2.446715 4.261817 42 H 7.251863 5.818694 4.258379 4.261160 2.468356 43 H 5.862690 1.732221 3.244980 3.045848 5.121231 44 H 4.484400 3.042996 2.261778 4.721449 4.693902 45 H 10.405573 7.864520 11.385100 9.206455 13.322759 46 H 9.155443 4.438634 7.366160 4.889283 8.846469 47 H 8.630571 4.249417 6.830206 5.417194 8.659166 48 H 1.759067 5.606035 5.094285 7.231357 6.756913 49 H 1.770627 5.858256 4.538208 6.973613 5.639237 41 42 43 44 45 41 H 0.000000 42 H 2.471527 0.000000 43 H 5.014770 5.816272 0.000000 44 H 6.274161 6.279541 2.446364 0.000000 45 H 11.528177 13.413022 8.573176 9.702542 0.000000 46 H 6.939635 8.698541 4.176623 6.412982 6.303494 47 H 7.613112 9.007088 3.633659 5.463621 6.283531 48 H 8.488006 8.305417 6.238480 4.328307 10.718483 49 H 7.735532 7.182216 6.463366 4.617172 11.933307 46 47 48 49 46 H 0.000000 47 H 1.770867 0.000000 48 H 9.669280 8.834057 0.000000 49 H 10.203083 9.547016 1.761941 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525548 2.737726 2.000275 2 6 0 -2.962366 1.987122 0.761781 3 8 0 -3.604816 2.539694 -0.110850 4 7 0 -2.627064 0.695432 0.717461 5 6 0 -2.839362 -0.095861 -0.476521 6 6 0 -4.323373 -0.424870 -0.678536 7 8 0 -4.853599 -1.337148 -0.103546 8 6 0 -2.048644 -1.398633 -0.372860 9 8 0 -0.679204 -1.125400 -0.269177 10 1 0 -1.962375 0.332494 1.384882 11 7 0 -4.960769 0.339746 -1.609814 12 6 0 -6.401260 0.227833 -1.706125 13 1 0 -4.619786 1.278580 -1.604190 14 6 0 3.228032 -3.294911 -1.742429 15 6 0 3.190217 -2.351523 -0.556366 16 8 0 4.056913 -2.377449 0.282491 17 7 0 2.152868 -1.494604 -0.550873 18 6 0 1.729646 -0.746407 0.637026 19 15 0 0.089492 -1.387870 1.182732 20 8 0 -0.503004 -0.436912 2.161185 21 8 0 0.164481 -2.835006 1.432653 22 6 0 1.706248 0.766728 0.399249 23 6 0 3.000632 1.424562 -0.047931 24 6 0 4.261290 0.943772 0.295007 25 6 0 2.933182 2.597473 -0.795444 26 6 0 5.408072 1.621403 -0.091557 27 6 0 4.076822 3.278389 -1.179694 28 6 0 5.324806 2.792311 -0.826854 29 1 0 1.436322 -1.630807 -1.226572 30 1 0 -3.406172 3.041029 2.555686 31 1 0 -2.477707 0.460317 -1.334060 32 1 0 -2.403367 -1.980988 0.465977 33 1 0 -2.216509 -1.980030 -1.272491 34 1 0 -6.745417 0.858170 -2.517086 35 1 0 -6.675276 -0.794826 -1.920586 36 1 0 2.759516 -2.880575 -2.627913 37 1 0 0.938403 0.999695 -0.329835 38 1 0 4.358221 0.026112 0.841279 39 1 0 1.969382 2.983699 -1.079593 40 1 0 6.370519 1.225598 0.181756 41 1 0 3.991636 4.183147 -1.756518 42 1 0 6.217474 3.314053 -1.125038 43 1 0 1.379896 1.217625 1.330942 44 1 0 2.425064 -0.992202 1.425731 45 1 0 -6.898526 0.527266 -0.788135 46 1 0 -2.006639 3.635587 1.690134 47 1 0 -1.883058 2.142928 2.634945 48 1 0 2.696949 -4.200534 -1.466833 49 1 0 4.257292 -3.545220 -1.957067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2836075 0.1041306 0.0878379 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2648.5391573845 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73708180 A.U. after 13 cycles Convg = 0.6231D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157094 0.001524341 0.000740716 2 6 0.000423564 -0.001824486 0.002100519 3 8 -0.000100076 0.000574596 -0.001177625 4 7 0.002727625 -0.002084541 -0.000892842 5 6 0.000012528 0.000139049 -0.000449918 6 6 -0.000892836 0.003029308 0.003853711 7 8 0.001722079 0.000311525 -0.001307017 8 6 -0.000366644 -0.000139189 0.001079299 9 8 -0.001706087 0.000075476 -0.000401555 10 1 -0.001827159 -0.000060601 -0.000273630 11 7 -0.003558538 -0.005931635 -0.000558297 12 6 0.000357560 0.000725520 0.000293887 13 1 0.002072232 0.002720824 -0.002370273 14 6 -0.001371709 -0.000479210 0.001477838 15 6 0.001598690 0.002284261 -0.004901104 16 8 0.000526264 -0.001007668 0.002686993 17 7 -0.005213394 -0.006199617 -0.002762839 18 6 0.003631626 0.005364424 0.002244871 19 15 0.003857452 0.004607014 -0.000973872 20 8 -0.002302572 -0.002743230 0.000402001 21 8 -0.000513234 -0.001076624 0.000160647 22 6 -0.001150565 -0.000191185 -0.000557544 23 6 -0.000619477 0.000350887 0.000066390 24 6 0.000137059 -0.000519638 -0.000834505 25 6 -0.000059489 0.000541153 -0.000691004 26 6 0.000374561 -0.000428961 0.000002489 27 6 -0.000086195 -0.000155390 0.000570104 28 6 -0.000195905 -0.000159467 0.000529102 29 1 0.000748230 0.000550555 0.001762342 30 1 0.000319907 -0.000046704 0.000399053 31 1 0.000886223 -0.000307069 0.000550293 32 1 0.000608277 -0.000178486 0.000247028 33 1 -0.000416034 0.000121497 0.000309915 34 1 -0.000011931 -0.000063465 -0.000175182 35 1 -0.000187918 0.000213304 0.000080082 36 1 -0.000113705 -0.000466661 -0.000399990 37 1 0.000226767 -0.000101638 0.001001868 38 1 -0.000044976 0.000235337 0.000148816 39 1 0.000246259 -0.000318015 -0.000027357 40 1 -0.000210347 0.000291535 0.000056924 41 1 0.000217966 -0.000109277 -0.000234753 42 1 0.000001482 0.000193805 -0.000241088 43 1 0.000428941 -0.000155953 -0.001180641 44 1 -0.000211879 0.000219881 -0.000085377 45 1 0.000334770 -0.000516924 0.000427932 46 1 -0.000105191 0.000035282 -0.000994333 47 1 -0.000452212 -0.000101553 -0.000502291 48 1 0.000428102 0.000760394 0.000438797 49 1 -0.000013000 0.000497219 0.000361419 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199617 RMS 0.001572888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005444834 RMS 0.000842297 Search for a local minimum. Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.04D+00 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00245 0.00324 0.00354 0.00455 Eigenvalues --- 0.00565 0.00878 0.01009 0.01066 0.01248 Eigenvalues --- 0.01282 0.01348 0.01431 0.01787 0.01913 Eigenvalues --- 0.01961 0.01981 0.01999 0.02019 0.02051 Eigenvalues --- 0.02145 0.02154 0.02350 0.02550 0.02586 Eigenvalues --- 0.02885 0.03501 0.03650 0.04124 0.04395 Eigenvalues --- 0.04849 0.05205 0.05244 0.05287 0.05290 Eigenvalues --- 0.05472 0.05975 0.06484 0.06879 0.07008 Eigenvalues --- 0.07192 0.07378 0.07461 0.07506 0.07731 Eigenvalues --- 0.07761 0.09332 0.10055 0.11375 0.12378 Eigenvalues --- 0.13349 0.13830 0.14805 0.15017 0.15501 Eigenvalues --- 0.15609 0.15893 0.15993 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16013 0.16019 0.16233 0.16581 0.16812 Eigenvalues --- 0.17358 0.17980 0.19199 0.19640 0.20186 Eigenvalues --- 0.21484 0.21994 0.22001 0.22402 0.22693 Eigenvalues --- 0.22786 0.23520 0.24790 0.24821 0.24884 Eigenvalues --- 0.25009 0.25067 0.25148 0.25649 0.25736 Eigenvalues --- 0.25988 0.26797 0.28259 0.29193 0.29411 Eigenvalues --- 0.29711 0.30294 0.30400 0.32671 0.32697 Eigenvalues --- 0.33669 0.33781 0.34802 0.34836 0.34873 Eigenvalues --- 0.34893 0.35274 0.35313 0.38691 0.39279 Eigenvalues --- 0.40719 0.41963 0.42927 0.44753 0.45888 Eigenvalues --- 0.46434 0.47003 0.49481 0.50042 0.50048 Eigenvalues --- 0.50055 0.50059 0.50062 0.50066 0.50071 Eigenvalues --- 0.50077 0.50418 0.50598 0.51732 0.53314 Eigenvalues --- 0.56037 0.56942 0.58617 0.58976 0.59426 Eigenvalues --- 0.74803 0.87393 0.88835 0.89622 0.94592 Eigenvalues --- 1.353121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16384398D-03. Quartic linear search produced a step of 0.15274. Iteration 1 RMS(Cart)= 0.06047250 RMS(Int)= 0.00148465 Iteration 2 RMS(Cart)= 0.00266927 RMS(Int)= 0.00034413 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00034412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85848 0.00004 0.00000 0.00043 0.00043 2.85891 R2 2.04926 0.00007 0.00008 0.00068 0.00076 2.05002 R3 2.04546 0.00095 0.00015 0.00259 0.00274 2.04819 R4 2.04351 0.00022 -0.00004 0.00020 0.00017 2.04368 R5 2.29861 -0.00006 0.00022 -0.00050 -0.00028 2.29833 R6 2.52323 -0.00053 -0.00017 -0.00086 -0.00103 2.52220 R7 2.73639 0.00063 0.00105 0.00507 0.00612 2.74251 R8 1.90758 0.00163 0.00024 0.00308 0.00332 1.91090 R9 2.89772 -0.00022 0.00030 0.00124 0.00154 2.89926 R10 2.88652 0.00201 -0.00003 0.00460 0.00457 2.89109 R11 2.04885 0.00013 0.00008 0.00047 0.00056 2.04941 R12 2.27082 -0.00191 -0.00021 -0.00273 -0.00294 2.26788 R13 2.57599 0.00080 0.00111 0.00421 0.00532 2.58131 R14 2.64614 0.00267 0.00060 0.00583 0.00642 2.65256 R15 2.04284 -0.00018 -0.00006 -0.00070 -0.00076 2.04208 R16 2.04888 -0.00009 -0.00011 -0.00062 -0.00073 2.04815 R17 3.14390 -0.00013 -0.00070 -0.00735 -0.00806 3.13584 R18 2.73639 0.00028 0.00095 0.00273 0.00368 2.74008 R19 1.88756 0.00197 0.00082 0.00609 0.00691 1.89447 R20 2.04704 0.00007 0.00008 0.00063 0.00071 2.04775 R21 2.04135 0.00012 0.00016 0.00103 0.00120 2.04255 R22 2.05245 0.00025 -0.00007 -0.00007 -0.00014 2.05231 R23 2.86476 0.00049 0.00004 0.00107 0.00111 2.86588 R24 2.04864 0.00004 0.00009 0.00069 0.00079 2.04943 R25 2.05116 0.00026 0.00002 0.00055 0.00056 2.05173 R26 2.04239 0.00038 0.00003 0.00074 0.00077 2.04316 R27 2.27985 -0.00155 -0.00025 -0.00310 -0.00335 2.27650 R28 2.54267 0.00095 0.00033 0.00379 0.00411 2.54678 R29 2.77090 -0.00544 -0.00092 -0.01527 -0.01619 2.75471 R30 1.87888 0.00128 0.00041 0.00314 0.00355 1.88244 R31 3.48416 0.00110 -0.00004 0.00470 0.00467 3.48883 R32 2.89484 0.00119 0.00022 0.00562 0.00583 2.90067 R33 2.04062 0.00028 0.00030 0.00123 0.00153 2.04215 R34 2.81102 0.00305 0.00088 0.00714 0.00802 2.81904 R35 2.77879 -0.00013 0.00019 0.00116 0.00134 2.78013 R36 2.87098 0.00047 -0.00038 0.00059 0.00021 2.87119 R37 2.04878 0.00036 0.00008 0.00093 0.00101 2.04979 R38 2.05091 0.00008 0.00000 -0.00020 -0.00020 2.05071 R39 2.63074 -0.00030 -0.00025 -0.00098 -0.00123 2.62951 R40 2.63144 0.00045 0.00009 0.00106 0.00115 2.63259 R41 2.62102 -0.00029 -0.00003 -0.00073 -0.00077 2.62025 R42 2.02643 0.00020 0.00003 0.00048 0.00051 2.02693 R43 2.61794 -0.00048 -0.00005 -0.00068 -0.00072 2.61722 R44 2.03426 0.00040 -0.00002 0.00048 0.00046 2.03472 R45 2.61754 -0.00029 -0.00001 -0.00058 -0.00060 2.61694 R46 2.03325 0.00035 -0.00002 0.00044 0.00043 2.03368 R47 2.61728 0.00000 0.00008 0.00009 0.00017 2.61745 R48 2.03404 0.00034 -0.00003 0.00038 0.00034 2.03438 R49 2.03353 0.00031 -0.00003 0.00031 0.00028 2.03381 A1 1.90036 -0.00098 0.00020 -0.00376 -0.00356 1.89680 A2 1.89174 0.00042 -0.00035 0.00040 0.00005 1.89179 A3 1.95970 0.00098 0.00068 0.00817 0.00885 1.96855 A4 1.87974 0.00011 -0.00009 -0.00078 -0.00087 1.87887 A5 1.91317 -0.00002 -0.00028 -0.00035 -0.00062 1.91254 A6 1.91728 -0.00054 -0.00020 -0.00402 -0.00423 1.91305 A7 2.11120 -0.00004 -0.00078 -0.00366 -0.00452 2.10668 A8 2.02050 -0.00125 -0.00076 -0.00614 -0.00698 2.01351 A9 2.15111 0.00131 0.00153 0.00976 0.01121 2.16231 A10 2.11670 0.00092 0.00254 0.01853 0.02108 2.13777 A11 2.08429 -0.00128 -0.00168 -0.01575 -0.01743 2.06686 A12 2.03224 0.00038 -0.00120 -0.00215 -0.00334 2.02889 A13 1.94740 -0.00161 0.00006 -0.00396 -0.00390 1.94350 A14 1.91157 0.00097 -0.00169 -0.00334 -0.00502 1.90655 A15 1.89963 0.00028 0.00121 0.00181 0.00301 1.90264 A16 1.90385 0.00115 0.00054 0.01047 0.01101 1.91486 A17 1.90571 -0.00041 -0.00045 -0.00910 -0.00958 1.89613 A18 1.89496 -0.00036 0.00035 0.00428 0.00465 1.89962 A19 2.12572 0.00187 -0.00023 0.00850 0.00821 2.13393 A20 2.00664 -0.00163 -0.00046 -0.00951 -0.01002 1.99663 A21 2.14887 -0.00019 0.00044 0.00091 0.00129 2.15016 A22 1.92289 0.00091 -0.00059 -0.00258 -0.00317 1.91972 A23 1.92011 -0.00006 0.00071 0.00013 0.00084 1.92095 A24 1.89747 -0.00028 -0.00014 0.00539 0.00525 1.90271 A25 1.94827 0.00030 0.00109 0.00175 0.00284 1.95111 A26 1.89388 -0.00071 -0.00091 -0.00151 -0.00241 1.89146 A27 1.87987 -0.00022 -0.00021 -0.00306 -0.00327 1.87661 A28 2.07797 0.00344 0.00035 0.00370 0.00405 2.08202 A29 2.05696 0.00018 0.00059 0.02321 0.02107 2.07803 A30 1.94308 0.00036 -0.00120 0.03370 0.02919 1.97227 A31 1.99611 0.00094 0.00118 0.03963 0.03786 2.03398 A32 1.89745 -0.00023 -0.00020 -0.00057 -0.00078 1.89667 A33 1.91634 -0.00054 0.00061 -0.00056 0.00005 1.91639 A34 1.95836 0.00114 0.00038 0.00610 0.00647 1.96483 A35 1.89828 0.00023 -0.00021 0.00014 -0.00008 1.89820 A36 1.90379 -0.00034 -0.00023 -0.00260 -0.00283 1.90096 A37 1.88879 -0.00027 -0.00036 -0.00265 -0.00302 1.88577 A38 1.97189 -0.00124 -0.00037 -0.00659 -0.00695 1.96494 A39 1.88426 0.00145 -0.00008 0.00770 0.00762 1.89188 A40 1.89996 0.00051 0.00088 0.00558 0.00646 1.90642 A41 1.89106 -0.00011 0.00010 -0.00033 -0.00022 1.89084 A42 1.91545 0.00018 -0.00009 -0.00057 -0.00065 1.91480 A43 1.89985 -0.00078 -0.00047 -0.00582 -0.00632 1.89353 A44 2.10913 -0.00061 -0.00003 -0.00092 -0.00126 2.10787 A45 2.00286 0.00049 0.00005 0.00047 0.00021 2.00308 A46 2.17086 0.00015 0.00010 0.00156 0.00136 2.17222 A47 2.15412 0.00079 0.00011 0.00453 0.00462 2.15875 A48 2.05511 -0.00155 -0.00162 -0.01154 -0.01318 2.04193 A49 1.99594 0.00064 0.00009 0.00974 0.00982 2.00576 A50 1.89549 -0.00003 0.00017 0.00967 0.00984 1.90533 A51 1.96349 0.00032 -0.00003 -0.00253 -0.00256 1.96093 A52 1.86470 -0.00024 0.00036 0.00075 0.00109 1.86579 A53 1.95628 -0.00023 -0.00052 -0.00227 -0.00279 1.95349 A54 1.85200 0.00009 0.00044 -0.00109 -0.00067 1.85134 A55 1.92628 0.00009 -0.00035 -0.00418 -0.00454 1.92173 A56 1.66879 0.00185 0.00031 0.01504 0.01529 1.68408 A57 1.86413 -0.00001 0.00070 -0.00532 -0.00473 1.85940 A58 1.90408 -0.00057 0.00041 -0.00145 -0.00112 1.90296 A59 1.90350 0.00092 -0.00001 0.00751 0.00750 1.91099 A60 1.92552 0.00022 -0.00044 0.00369 0.00324 1.92876 A61 2.13846 -0.00160 -0.00066 -0.01308 -0.01376 2.12470 A62 2.04921 0.00112 -0.00047 0.00024 -0.00025 2.04896 A63 1.90440 -0.00148 -0.00109 -0.01309 -0.01416 1.89024 A64 1.85638 0.00104 0.00108 0.01282 0.01392 1.87030 A65 1.88854 0.00045 0.00101 0.00353 0.00450 1.89304 A66 1.90602 -0.00128 -0.00074 -0.00407 -0.00484 1.90119 A67 1.84945 0.00005 0.00026 0.00064 0.00096 1.85042 A68 2.15253 0.00050 -0.00009 0.00007 -0.00002 2.15251 A69 2.07311 -0.00027 0.00001 0.00091 0.00092 2.07403 A70 2.05670 -0.00023 0.00011 -0.00101 -0.00090 2.05580 A71 2.10754 0.00013 -0.00001 0.00110 0.00110 2.10864 A72 2.09774 0.00005 -0.00020 -0.00059 -0.00078 2.09696 A73 2.07754 -0.00018 0.00022 -0.00059 -0.00038 2.07717 A74 2.12106 0.00009 -0.00009 0.00029 0.00020 2.12126 A75 2.07976 0.00001 0.00009 0.00005 0.00015 2.07991 A76 2.08237 -0.00010 -0.00001 -0.00034 -0.00035 2.08202 A77 2.10743 0.00005 -0.00001 -0.00028 -0.00029 2.10714 A78 2.08182 -0.00010 -0.00005 -0.00011 -0.00016 2.08166 A79 2.09392 0.00005 0.00007 0.00038 0.00045 2.09437 A80 2.09519 -0.00007 -0.00003 -0.00010 -0.00013 2.09506 A81 2.09031 0.00000 -0.00003 -0.00006 -0.00009 2.09021 A82 2.09768 0.00007 0.00006 0.00017 0.00022 2.09790 A83 2.07840 0.00003 0.00002 0.00003 0.00005 2.07844 A84 2.10260 -0.00003 -0.00004 -0.00032 -0.00036 2.10224 A85 2.10217 0.00001 0.00002 0.00029 0.00031 2.10248 D1 1.11789 0.00044 -0.00269 0.01213 0.00948 1.12737 D2 -1.99511 -0.00035 0.00576 0.01321 0.01893 -1.97619 D3 -0.92230 0.00062 -0.00250 0.01489 0.01243 -0.90987 D4 2.24788 -0.00018 0.00594 0.01597 0.02187 2.26976 D5 -3.04342 0.00037 -0.00245 0.01443 0.01201 -3.03142 D6 0.12676 -0.00042 0.00599 0.01551 0.02145 0.14821 D7 -3.00895 0.00029 -0.00410 -0.00166 -0.00579 -3.01475 D8 -0.21354 0.00044 -0.00548 -0.00012 -0.00567 -0.21920 D9 0.16195 -0.00049 0.00452 -0.00030 0.00429 0.16625 D10 2.95737 -0.00035 0.00313 0.00125 0.00442 2.96179 D11 -1.28766 0.00040 -0.00743 -0.03217 -0.03958 -1.32724 D12 2.88575 -0.00065 -0.00700 -0.04051 -0.04750 2.83825 D13 0.81648 -0.00094 -0.00716 -0.04481 -0.05197 0.76451 D14 2.19031 0.00058 -0.00597 -0.03094 -0.03690 2.15340 D15 0.08053 -0.00047 -0.00554 -0.03927 -0.04482 0.03571 D16 -1.98874 -0.00076 -0.00570 -0.04358 -0.04929 -2.03803 D17 -1.43275 -0.00088 -0.01842 -0.10654 -0.12495 -1.55771 D18 1.77396 -0.00179 -0.01224 -0.10473 -0.11696 1.65701 D19 0.68152 0.00007 -0.02015 -0.10625 -0.12639 0.55513 D20 -2.39495 -0.00084 -0.01397 -0.10444 -0.11839 -2.51334 D21 2.74985 0.00007 -0.01967 -0.10027 -0.11998 2.62988 D22 -0.32662 -0.00084 -0.01349 -0.09846 -0.11198 -0.43860 D23 -1.06797 -0.00108 -0.00157 -0.01372 -0.01530 -1.08327 D24 1.08725 -0.00012 -0.00011 -0.01318 -0.01329 1.07396 D25 -3.14126 -0.00059 -0.00003 -0.01363 -0.01366 3.12827 D26 3.07924 -0.00044 -0.00091 -0.01340 -0.01430 3.06494 D27 -1.04872 0.00052 0.00055 -0.01286 -0.01229 -1.06101 D28 1.00596 0.00006 0.00063 -0.01331 -0.01266 0.99330 D29 1.00419 -0.00040 -0.00088 -0.01094 -0.01184 0.99235 D30 -3.12377 0.00056 0.00058 -0.01040 -0.00983 -3.13360 D31 -1.06909 0.00010 0.00066 -0.01085 -0.01020 -1.07929 D32 -2.97840 0.00015 -0.00332 -0.02101 -0.02455 -3.00295 D33 -0.62184 0.00223 -0.00220 0.10446 0.10251 -0.51933 D34 0.22928 -0.00086 0.00296 -0.01948 -0.01675 0.21253 D35 2.58585 0.00123 0.00409 0.10599 0.11030 2.69615 D36 1.90026 0.00109 0.00101 0.01186 0.01287 1.91313 D37 -0.23848 0.00032 -0.00024 0.01231 0.01207 -0.22641 D38 -2.30745 0.00086 -0.00006 0.01599 0.01593 -2.29151 D39 -3.08315 -0.00033 -0.00121 0.00538 0.00419 -3.07896 D40 -1.13065 0.00133 -0.00095 0.01769 0.01670 -1.11394 D41 1.21405 -0.00120 -0.00096 -0.00461 -0.00555 1.20849 D42 -3.09525 0.00102 -0.00082 0.06269 0.06234 -3.03291 D43 -1.02047 0.00085 -0.00085 0.06219 0.06181 -0.95866 D44 1.08072 0.00089 -0.00064 0.06246 0.06229 1.14301 D45 0.85422 -0.00086 -0.00094 -0.06363 -0.06504 0.78918 D46 2.92900 -0.00103 -0.00096 -0.06413 -0.06557 2.86343 D47 -1.25299 -0.00100 -0.00076 -0.06386 -0.06509 -1.31808 D48 -2.62284 -0.00067 0.00696 -0.01432 -0.00736 -2.63020 D49 0.49230 0.00092 -0.00457 0.03005 0.02547 0.51777 D50 1.56948 -0.00074 0.00712 -0.01504 -0.00790 1.56158 D51 -1.59857 0.00086 -0.00441 0.02933 0.02492 -1.57364 D52 -0.49027 -0.00091 0.00723 -0.01548 -0.00825 -0.49852 D53 2.62487 0.00069 -0.00430 0.02889 0.02457 2.64944 D54 2.85925 -0.00055 0.00547 -0.00366 0.00178 2.86104 D55 0.15570 -0.00037 0.00939 -0.01308 -0.00370 0.15200 D56 -0.30986 0.00110 -0.00652 0.04246 0.03594 -0.27392 D57 -3.01341 0.00128 -0.00261 0.03304 0.03046 -2.98295 D58 -1.94582 0.00042 -0.00116 0.01074 0.00957 -1.93626 D59 2.16145 0.00052 -0.00060 0.00830 0.00769 2.16915 D60 0.04503 0.00038 -0.00039 0.01452 0.01413 0.05916 D61 0.77105 -0.00026 -0.00532 0.01509 0.00977 0.78082 D62 -1.40486 -0.00016 -0.00476 0.01266 0.00790 -1.39696 D63 2.76190 -0.00029 -0.00455 0.01887 0.01434 2.77624 D64 -0.98131 -0.00007 0.00111 -0.01871 -0.01759 -0.99889 D65 -2.90047 -0.00102 0.00024 -0.02074 -0.02053 -2.92101 D66 0.98683 0.00018 0.00158 -0.01268 -0.01108 0.97575 D67 1.19885 0.00016 0.00084 -0.01647 -0.01563 1.18323 D68 -0.72031 -0.00080 -0.00004 -0.01850 -0.01857 -0.73889 D69 -3.11620 0.00040 0.00131 -0.01044 -0.00911 -3.12531 D70 -2.98047 0.00018 0.00040 -0.02359 -0.02319 -3.00366 D71 1.38355 -0.00077 -0.00048 -0.02562 -0.02613 1.35742 D72 -1.01234 0.00043 0.00086 -0.01756 -0.01668 -1.02901 D73 -1.00511 -0.00008 -0.00403 0.01514 0.01110 -0.99400 D74 1.15068 0.00012 -0.00394 0.00897 0.00506 1.15574 D75 3.13862 0.00001 -0.00360 0.01003 0.00640 -3.13816 D76 3.13598 -0.00009 -0.00384 0.00601 0.00218 3.13816 D77 -0.99142 0.00010 -0.00375 -0.00015 -0.00387 -0.99528 D78 0.99652 -0.00001 -0.00341 0.00091 -0.00252 0.99400 D79 1.07576 -0.00011 -0.00383 0.01157 0.00774 1.08350 D80 -3.05164 0.00008 -0.00374 0.00540 0.00169 -3.04994 D81 -1.06369 -0.00003 -0.00340 0.00647 0.00304 -1.06066 D82 -0.51317 -0.00074 0.00086 -0.01892 -0.01806 -0.53123 D83 2.67363 -0.00069 0.00011 -0.01815 -0.01805 2.65558 D84 -2.67698 0.00005 0.00182 -0.00440 -0.00257 -2.67955 D85 0.50982 0.00010 0.00107 -0.00364 -0.00256 0.50726 D86 1.60064 0.00042 0.00136 -0.00492 -0.00357 1.59707 D87 -1.49574 0.00047 0.00060 -0.00416 -0.00356 -1.49930 D88 -3.08958 -0.00003 -0.00057 -0.00309 -0.00366 -3.09324 D89 0.08111 0.00011 -0.00126 0.00009 -0.00117 0.07994 D90 0.00720 -0.00008 0.00018 -0.00381 -0.00363 0.00357 D91 -3.10529 0.00006 -0.00051 -0.00062 -0.00114 -3.10643 D92 3.08840 0.00004 0.00052 0.00242 0.00293 3.09133 D93 -0.05179 0.00002 0.00049 0.00244 0.00293 -0.04886 D94 -0.01048 0.00007 -0.00019 0.00312 0.00292 -0.00756 D95 3.13252 0.00005 -0.00022 0.00313 0.00292 3.13544 D96 0.00072 0.00005 -0.00005 0.00202 0.00196 0.00269 D97 -3.13572 0.00008 -0.00024 0.00344 0.00319 -3.13252 D98 3.11355 -0.00008 0.00062 -0.00113 -0.00051 3.11304 D99 -0.02289 -0.00005 0.00043 0.00029 0.00072 -0.02217 D100 0.00578 -0.00002 0.00008 -0.00059 -0.00051 0.00527 D101 -3.14052 -0.00001 0.00016 -0.00051 -0.00035 -3.14088 D102 -3.13722 0.00000 0.00010 -0.00061 -0.00050 -3.13772 D103 -0.00034 0.00000 0.00019 -0.00053 -0.00034 -0.00069 D104 -0.00562 0.00000 -0.00006 0.00060 0.00054 -0.00508 D105 -3.14080 0.00001 -0.00001 0.00063 0.00062 -3.14018 D106 3.13078 -0.00004 0.00013 -0.00083 -0.00071 3.13008 D107 -0.00440 -0.00003 0.00018 -0.00080 -0.00062 -0.00502 D108 0.00241 -0.00001 0.00005 -0.00130 -0.00125 0.00116 D109 3.13760 -0.00002 0.00000 -0.00134 -0.00134 3.13625 D110 -3.13445 -0.00002 -0.00003 -0.00137 -0.00141 -3.13586 D111 0.00074 -0.00003 -0.00009 -0.00141 -0.00150 -0.00077 Item Value Threshold Converged? Maximum Force 0.005445 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.239179 0.001800 NO RMS Displacement 0.060400 0.001200 NO Predicted change in Energy=-1.288703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688625 -3.831313 -1.508420 2 6 0 0.517971 -3.344181 -0.736667 3 8 0 1.635888 -3.725743 -1.026270 4 7 0 0.252002 -2.525044 0.282977 5 6 0 1.294755 -1.845429 1.029292 6 6 0 2.004489 -2.802624 1.995678 7 8 0 1.622091 -2.978351 3.119580 8 6 0 0.679066 -0.684236 1.812332 9 8 0 0.114853 0.246568 0.926008 10 1 0 -0.677732 -2.134251 0.356522 11 7 0 3.148241 -3.360362 1.499051 12 6 0 3.805797 -4.409207 2.254037 13 1 0 3.130178 -3.469672 0.502682 14 6 0 -0.435607 4.964839 0.885499 15 6 0 -1.340505 4.006631 0.135205 16 8 0 -2.457286 4.331523 -0.178614 17 7 0 -0.794568 2.802645 -0.126837 18 6 0 -1.568809 1.632679 -0.522696 19 15 0 -1.536103 0.393018 0.845024 20 8 0 -2.054236 -0.913510 0.345120 21 8 0 -2.026475 0.992468 2.095852 22 6 0 -1.084450 1.034073 -1.850552 23 6 0 -1.065288 1.948343 -3.063906 24 6 0 -1.957270 3.001384 -3.241900 25 6 0 -0.146166 1.696899 -4.080140 26 6 0 -1.929578 3.768247 -4.396784 27 6 0 -0.118884 2.458019 -5.236903 28 6 0 -1.014839 3.501381 -5.401662 29 1 0 0.081890 2.600750 0.301368 30 1 0 -0.793197 -4.899646 -1.351645 31 1 0 2.026511 -1.449683 0.333550 32 1 0 -0.048612 -1.057844 2.518482 33 1 0 1.458360 -0.187686 2.378753 34 1 0 4.744112 -4.650069 1.768452 35 1 0 4.012188 -4.063871 3.257244 36 1 0 0.614794 4.798272 0.673181 37 1 0 -0.085041 0.639523 -1.701905 38 1 0 -2.659538 3.248832 -2.469842 39 1 0 0.558197 0.890971 -3.963099 40 1 0 -2.625388 4.582084 -4.504804 41 1 0 0.603369 2.238133 -6.004340 42 1 0 -0.996476 4.100336 -6.295654 43 1 0 -1.715680 0.177782 -2.064905 44 1 0 -2.597258 1.952165 -0.612413 45 1 0 3.204751 -5.310925 2.325599 46 1 0 -0.506737 -3.670402 -2.564720 47 1 0 -1.602139 -3.331114 -1.217099 48 1 0 -0.595353 4.824347 1.950180 49 1 0 -0.702662 5.980852 0.629808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512870 0.000000 3 O 2.376337 1.216223 0.000000 4 N 2.408365 1.334690 2.251876 0.000000 5 C 3.783849 2.443003 2.806651 1.451274 0.000000 6 C 4.537595 3.157329 3.181224 2.466091 1.534225 7 O 5.242646 4.027848 4.212702 3.182601 2.399993 8 C 4.775151 3.687635 4.268950 2.431026 1.529900 9 O 4.816755 3.977495 4.680192 2.848532 2.404015 10 H 2.521537 2.022053 3.130144 1.011204 2.103982 11 N 4.897777 3.452104 2.966136 3.250353 2.439489 12 C 5.889811 4.570383 3.991998 4.479353 3.791872 13 H 4.331117 2.894022 2.153177 3.037184 2.506843 14 C 9.119603 8.519422 9.136311 7.545475 7.028128 15 C 8.034912 7.632072 8.366454 6.724634 6.480015 16 O 8.457449 8.251061 9.077011 7.386869 7.327454 17 N 6.777123 6.314912 7.023955 5.444955 5.225562 18 C 5.621529 5.400886 6.263893 4.609895 4.765071 19 P 4.909368 4.548365 5.525166 3.468185 3.613635 20 O 3.716729 3.700631 4.838014 2.814185 3.542923 21 O 6.168426 5.770952 6.739589 4.566275 4.496863 22 C 4.893436 4.793495 5.543963 4.359515 4.716529 23 C 5.997153 5.994461 6.606328 5.740042 6.059438 24 C 7.162413 7.257355 7.941917 6.917157 7.232589 25 C 6.121204 6.085423 6.473553 6.084417 6.382056 26 C 8.224106 8.365021 8.957276 8.140330 8.447010 27 C 7.333613 7.370429 7.684241 7.445639 7.731962 28 C 8.308559 8.424571 8.854475 8.380800 8.676392 29 H 6.726103 6.050611 6.648462 5.128650 4.665772 30 H 1.084826 2.125283 2.717419 3.066457 4.399619 31 H 4.054255 2.647675 2.679953 2.075534 1.084500 32 H 4.931297 4.018003 4.745576 2.690823 2.154672 33 H 5.744187 4.533612 4.913608 3.363156 2.143810 34 H 6.397100 5.083427 4.280877 5.186657 4.506709 35 H 6.698006 5.355263 4.910156 5.035201 4.155683 36 H 8.996000 8.264175 8.751548 7.342673 6.687894 37 H 4.515543 4.143091 4.740635 3.750712 3.941860 38 H 7.411969 7.521188 8.317408 7.027996 7.337021 39 H 5.466259 5.324283 5.576776 5.458212 5.740590 40 H 9.138634 9.322298 9.963868 9.039552 9.343804 41 H 7.662944 7.675799 7.836778 7.895674 8.162443 42 H 9.269490 9.413645 9.795063 9.419806 9.708589 43 H 4.175806 4.376943 5.248740 4.085290 4.767616 44 H 6.155836 6.145841 7.094324 5.381952 5.680200 45 H 5.661037 4.523754 4.026060 4.544465 4.163912 46 H 1.083856 2.120901 2.638320 3.161788 4.415068 47 H 1.081469 2.173902 3.267562 2.517501 3.955442 48 H 9.321538 8.670841 9.324255 7.583610 6.993315 49 H 10.042450 9.503338 10.120741 8.566327 8.087023 6 7 8 9 10 6 C 0.000000 7 O 1.200110 0.000000 8 C 2.505580 2.803776 0.000000 9 O 3.743326 4.181343 1.403675 0.000000 10 H 3.213699 3.692720 2.462280 2.573092 0.000000 11 N 1.365972 2.258579 3.654671 4.747606 4.176935 12 C 2.427462 2.750470 4.883335 6.087937 5.373827 13 H 1.985237 3.060046 3.934690 4.804356 4.037932 14 C 8.217059 8.504088 5.832115 4.750445 7.122887 15 C 7.811293 8.153125 5.375468 4.108711 6.180508 16 O 8.690859 8.997425 6.241667 4.952065 6.727512 17 N 6.615046 7.056868 4.253271 2.910164 4.961877 18 C 6.227566 6.686525 3.984143 2.618160 3.969484 19 P 4.906314 5.149167 2.646343 1.659415 2.713397 20 O 4.771408 5.047433 3.110662 2.527480 1.839864 21 O 5.537276 5.488848 3.195570 2.551506 3.823708 22 C 6.249422 6.937372 4.413535 3.125344 3.882637 23 C 7.589111 8.350439 5.809556 4.495352 5.340141 24 C 8.764375 9.435968 6.788176 5.408712 6.400048 25 C 7.860444 8.764740 6.408747 5.218535 5.885936 26 C 9.975810 10.706384 8.073583 6.701793 7.681179 27 C 9.192023 10.120075 7.759007 6.551840 7.258626 28 C 10.177301 11.025058 8.510606 7.204819 8.064160 29 H 5.980262 6.437462 3.664801 2.435865 4.795863 30 H 4.840363 5.432941 5.472475 5.700506 3.252472 31 H 2.143269 3.203490 2.142035 2.623493 2.789640 32 H 2.744595 2.615514 1.080623 2.064991 2.495699 33 H 2.698686 2.891962 1.083833 2.025848 3.527240 34 H 3.312132 3.790409 5.679292 6.790936 6.141602 35 H 2.685731 2.628663 4.961795 6.261292 5.842343 36 H 7.839252 8.214340 5.599972 4.586052 7.059091 37 H 5.466867 6.264985 3.832240 2.664638 3.504601 38 H 8.849527 9.399564 6.704649 5.314379 6.394801 39 H 7.158312 8.140508 5.987612 4.951280 5.416514 40 H 10.873175 11.546969 8.863394 7.469895 8.516749 41 H 9.558904 10.559139 8.345437 7.227357 7.824291 42 H 11.198340 12.066952 9.562374 8.260688 9.122671 43 H 6.261853 6.926816 4.637979 3.507298 3.505159 44 H 7.112399 7.486031 4.854307 3.554060 4.617598 45 H 2.800188 2.928502 5.296110 6.510919 5.389081 46 H 5.277927 6.109182 5.429724 5.283390 3.304944 47 H 4.858909 5.415430 4.624641 4.510074 2.182497 48 H 8.058036 8.195527 5.655761 4.744406 7.139231 49 H 9.292132 9.584924 6.908758 5.799834 8.119741 11 12 13 14 15 11 N 0.000000 12 C 1.449986 0.000000 13 H 1.002511 2.099151 0.000000 14 C 9.084568 10.379554 9.165280 0.000000 15 C 8.733928 10.089609 8.718782 1.516557 0.000000 16 O 9.664450 11.024716 9.619905 2.370782 1.204672 17 N 7.494792 8.879343 7.425759 2.414283 1.347700 18 C 7.160201 8.549914 7.011838 3.790838 2.473985 19 P 6.038103 7.320012 6.067269 4.702582 3.687858 20 O 5.863822 7.085467 5.782468 6.121026 4.976069 21 O 6.788297 7.951006 7.002853 4.446971 3.660583 22 C 6.960357 8.389962 6.601857 4.833000 3.583977 23 C 8.170481 9.613867 7.725114 5.009346 3.814001 24 C 9.434759 10.878195 9.043152 4.817264 3.577116 25 C 8.219269 9.644913 7.643961 5.951535 4.952821 26 C 10.552828 11.999946 10.099177 5.618389 4.576326 27 C 9.481600 10.893856 8.867737 6.623312 5.722770 28 C 10.584640 12.017723 10.031851 6.481174 5.569402 29 H 6.809685 8.174344 6.795780 2.489564 2.006818 30 H 5.102039 5.864488 4.569051 10.121301 9.046106 31 H 2.503470 3.951318 2.308039 6.892951 6.414632 32 H 4.069483 5.114492 4.470467 6.252129 5.744381 33 H 3.700735 4.831899 4.133528 5.689063 5.519008 34 H 2.069475 1.083625 2.366494 10.956987 10.706471 35 H 2.081483 1.080869 2.952732 10.340487 10.175041 36 H 8.582757 9.872147 8.643791 1.084512 2.176995 37 H 6.057996 7.501851 5.664214 5.052318 4.035912 38 H 9.652143 11.079763 9.353877 4.375941 3.016683 39 H 7.390348 8.791563 6.750815 6.410378 5.487122 40 H 11.509280 12.957060 11.091990 5.830695 4.848892 41 H 9.701566 11.074451 9.016936 7.482264 6.678342 42 H 11.558465 12.983504 10.979602 7.254715 6.440736 43 H 6.991278 8.377377 6.586256 5.767095 4.431854 44 H 8.105059 9.470095 7.965129 3.999085 2.521743 45 H 2.119215 1.086035 2.592065 10.996246 10.595944 46 H 5.474416 6.508779 4.761974 9.299272 8.180562 47 H 5.472151 6.515891 5.037030 8.637392 7.465901 48 H 9.011519 10.233327 9.206823 1.085727 2.125570 49 H 10.141169 11.441925 10.198982 1.081193 2.132844 16 17 18 19 20 16 O 0.000000 17 N 2.259376 0.000000 18 C 2.862087 1.457729 0.000000 19 P 4.172318 2.701978 1.846209 0.000000 20 O 5.286504 3.952127 2.733463 1.491772 0.000000 21 O 4.063014 3.120045 2.734250 1.471181 2.588162 22 C 3.943758 2.486578 1.534970 2.807325 3.091042 23 C 3.992758 3.070749 2.609775 4.233254 4.559570 24 C 3.376834 3.330915 3.068929 4.866612 5.310604 25 C 5.244466 4.155924 3.831898 5.281029 5.480683 26 C 4.288207 4.522508 4.438396 6.246883 6.664836 27 C 5.879152 5.166052 5.000721 6.577429 6.802335 28 C 5.481790 5.325461 5.253879 6.996766 7.321005 29 H 3.110204 0.996142 2.083519 2.790617 4.112782 30 H 9.453025 7.799066 6.630233 5.778370 4.512040 31 H 7.334105 5.123743 4.812530 4.043436 4.115837 32 H 6.490094 4.738939 4.335745 2.667975 2.960889 33 H 6.503512 4.505080 4.571203 3.414140 4.123204 34 H 11.675624 9.476922 9.196481 8.107191 7.887032 35 H 11.141896 9.039134 8.825314 7.514399 7.430124 36 H 3.221969 2.570770 4.027310 4.905318 6.313145 37 H 4.645302 2.768279 2.139734 2.941631 3.237275 38 H 2.542214 3.027684 2.755543 4.517313 5.061175 39 H 5.937412 4.494595 4.112257 5.268026 5.351795 40 H 4.336699 5.068027 5.066807 6.881532 7.351839 41 H 6.905721 6.067779 5.927339 7.409155 7.570426 42 H 6.293297 6.307065 6.304279 8.063789 8.387931 43 H 4.621866 3.390349 2.125254 2.923400 2.667163 44 H 2.422627 2.051533 1.080660 2.383509 3.069827 45 H 11.458907 9.372247 8.894566 7.563251 7.135580 46 H 8.574902 6.922894 5.781049 5.403456 4.296786 47 H 7.779829 6.282025 5.012239 4.257449 2.913713 48 H 2.870789 2.905334 4.153249 4.662945 6.134131 49 H 2.540184 3.268327 4.580948 5.653745 7.031360 21 22 23 24 25 21 O 0.000000 22 C 4.057492 0.000000 23 C 5.334856 1.519370 0.000000 24 C 5.703695 2.562807 1.391477 0.000000 25 C 6.494202 2.508142 1.393104 2.384203 0.000000 26 C 7.061774 3.830567 2.415700 1.386579 2.751600 27 C 7.717256 3.798330 2.424327 2.766757 1.384972 28 C 7.970620 4.324678 2.807058 2.408889 2.399410 29 H 3.201866 2.906129 3.614792 4.107728 4.479572 30 H 6.937090 5.961775 7.064052 8.206973 7.167826 31 H 5.049407 4.540642 5.713888 6.961778 5.839706 32 H 2.879989 4.953538 6.421360 7.300844 7.151220 33 H 3.690104 5.083857 6.368200 7.309476 6.916897 34 H 8.819652 8.909478 10.031942 11.338293 9.919922 35 H 7.961209 8.834836 10.093782 11.304474 10.213500 36 H 4.846075 4.840026 4.991051 5.017188 5.726398 37 H 4.279801 1.084705 2.128131 3.384555 2.603417 38 H 5.132009 2.787397 2.141452 1.072607 3.364312 39 H 6.587998 2.679856 2.135951 3.361777 1.076729 40 H 7.537420 4.691261 3.383296 2.130709 3.827685 41 H 8.607024 4.642462 3.393309 3.843240 2.134779 42 H 9.007614 5.400800 3.883297 3.384705 3.377579 43 H 4.251142 1.085189 2.134456 3.068618 2.971912 44 H 2.929422 2.159737 2.890806 2.902524 4.254190 45 H 8.194588 8.723330 9.998849 11.257797 10.068353 46 H 6.765566 4.793316 5.668463 6.861148 5.588778 47 H 5.463429 4.441185 5.618859 6.657813 5.966387 48 H 4.092998 5.389894 5.799423 5.668837 6.807897 49 H 5.365235 5.546942 5.480524 5.043946 6.391052 26 27 28 29 30 26 C 0.000000 27 C 2.387700 0.000000 28 C 1.384827 1.385095 0.000000 29 H 5.242297 5.543746 5.876947 0.000000 30 H 9.257245 8.347763 9.328934 7.730082 0.000000 31 H 8.077963 7.134619 8.164283 4.493173 4.763704 32 H 8.640029 8.515411 9.189604 4.279947 5.503792 33 H 8.546077 8.214966 8.958839 3.739730 6.417783 34 H 12.386134 11.101740 12.289109 8.744314 6.360745 35 H 12.459165 11.478298 12.549132 8.282610 6.710597 36 H 5.765356 6.398762 6.421943 2.291579 10.006596 37 H 4.522566 3.975460 4.768958 2.808448 5.595226 38 H 2.125026 3.838871 3.371111 3.951587 8.433937 39 H 3.828292 2.129941 3.370185 4.619079 6.494398 40 H 1.076175 3.366034 2.136854 5.861256 10.158865 41 H 3.367686 1.076550 2.139536 6.337616 8.633994 42 H 2.141651 2.142039 1.076246 6.850717 10.270551 43 H 4.286589 4.220285 4.761453 3.834225 5.209605 44 H 4.250342 5.271065 5.276459 2.904047 7.123791 45 H 12.408994 11.339950 12.456815 8.743248 5.447464 46 H 7.791947 6.696905 7.729223 6.920137 1.750613 47 H 7.785790 7.202286 8.033584 6.350489 1.769967 48 H 6.571108 7.581602 7.481698 2.849846 10.271184 49 H 5.627395 6.868001 6.528695 3.485467 11.059818 31 32 33 34 35 31 H 0.000000 32 H 3.038685 0.000000 33 H 2.469471 1.745756 0.000000 34 H 4.436977 6.036292 5.575078 0.000000 35 H 4.396007 5.106081 4.724256 1.759500 0.000000 36 H 6.414455 6.175706 5.336699 10.369283 9.836526 37 H 3.600904 4.549072 4.440511 7.958887 7.968837 38 H 7.203757 7.088567 7.230188 11.626255 11.436218 39 H 5.108405 6.795366 6.495605 9.004204 9.413494 40 H 9.023971 9.368838 9.317246 13.375198 13.381306 41 H 7.469549 9.161170 8.768800 11.180759 11.709493 42 H 9.159012 10.256426 9.982920 13.211879 13.527707 43 H 4.733416 5.031236 5.473043 8.929260 8.895244 44 H 5.817788 5.035699 5.474859 10.156462 9.739184 45 H 4.501744 5.358197 5.412974 1.765438 1.753586 46 H 4.443974 5.733610 6.358368 6.878048 7.380431 47 H 4.371658 4.640665 5.672560 7.136389 7.216464 48 H 6.989358 5.934819 5.433405 10.876924 10.096449 49 H 7.921427 7.316975 6.766069 11.999181 11.403057 36 37 38 39 40 36 H 0.000000 37 H 4.840041 0.000000 38 H 4.795895 3.745165 0.000000 39 H 6.063439 2.364314 4.259477 0.000000 40 H 6.112041 5.463826 2.433063 4.904383 0.000000 41 H 7.151484 4.641164 4.915359 2.446129 4.262346 42 H 7.186652 5.823270 4.257660 4.261202 2.468315 43 H 5.854670 1.733193 3.238239 3.046686 5.116498 44 H 4.479995 3.036652 2.266112 4.723359 4.697656 45 H 10.565710 7.902617 11.430468 9.220385 13.361009 46 H 9.135660 4.415623 7.247024 4.888321 8.738200 47 H 8.635674 4.278151 6.781087 5.480289 8.629875 48 H 1.759507 5.577715 5.126373 7.195068 6.771008 49 H 1.770895 5.860729 4.571775 6.970757 5.658415 41 42 43 44 45 41 H 0.000000 42 H 2.472281 0.000000 43 H 5.014198 5.814028 0.000000 44 H 6.276835 6.283022 2.456694 0.000000 45 H 11.538776 13.436821 8.579806 9.749241 0.000000 46 H 6.926335 8.633892 4.064465 6.308330 6.354658 47 H 7.668014 9.021363 3.611650 5.410077 6.290990 48 H 8.449842 8.287271 6.242325 4.338656 10.830766 49 H 7.728233 7.182248 6.477909 4.622005 12.068464 46 47 48 49 46 H 0.000000 47 H 1.769492 0.000000 48 H 9.620444 8.806635 0.000000 49 H 10.168092 9.535871 1.758523 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499108 2.648596 2.068556 2 6 0 -2.931443 1.960103 0.792689 3 8 0 -3.527009 2.573062 -0.072632 4 7 0 -2.652947 0.656615 0.723727 5 6 0 -2.857359 -0.121264 -0.484295 6 6 0 -4.343077 -0.436850 -0.700841 7 8 0 -4.862389 -1.418617 -0.246183 8 6 0 -2.062072 -1.424455 -0.385282 9 8 0 -0.690325 -1.143285 -0.287515 10 1 0 -2.020880 0.262654 1.407702 11 7 0 -4.992309 0.440257 -1.522462 12 6 0 -6.432464 0.342529 -1.659800 13 1 0 -4.607141 1.365277 -1.490638 14 6 0 3.302003 -3.258327 -1.755386 15 6 0 3.233467 -2.331964 -0.556596 16 8 0 4.065294 -2.386807 0.313055 17 7 0 2.187270 -1.482398 -0.558638 18 6 0 1.734405 -0.754627 0.620445 19 15 0 0.094203 -1.417209 1.148849 20 8 0 -0.516692 -0.494274 2.149039 21 8 0 0.175089 -2.867493 1.382322 22 6 0 1.692471 0.762329 0.389753 23 6 0 2.981232 1.439207 -0.045468 24 6 0 4.244626 0.985254 0.320552 25 6 0 2.904749 2.603619 -0.806412 26 6 0 5.385242 1.676182 -0.059204 27 6 0 4.041818 3.298641 -1.183460 28 6 0 5.292826 2.836534 -0.809395 29 1 0 1.491802 -1.623250 -1.257769 30 1 0 -3.384573 2.957962 2.613617 31 1 0 -2.495866 0.445838 -1.335093 32 1 0 -2.412326 -2.009709 0.452898 33 1 0 -2.227945 -2.008506 -1.283093 34 1 0 -6.755727 1.036692 -2.426534 35 1 0 -6.704420 -0.659300 -1.960893 36 1 0 2.867575 -2.818907 -2.646648 37 1 0 0.927026 0.973473 -0.349231 38 1 0 4.349254 0.075344 0.878766 39 1 0 1.938514 2.971699 -1.106834 40 1 0 6.350308 1.298141 0.230422 41 1 0 3.949390 4.195861 -1.771179 42 1 0 6.181196 3.368531 -1.102793 43 1 0 1.350445 1.217362 1.313656 44 1 0 2.423527 -0.990073 1.418883 45 1 0 -6.955808 0.569865 -0.735732 46 1 0 -1.946696 3.542879 1.804279 47 1 0 -1.887702 2.017268 2.698781 48 1 0 2.753514 -4.165142 -1.519482 49 1 0 4.333733 -3.520874 -1.944016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2823900 0.1041697 0.0876200 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2645.7201811955 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73832769 A.U. after 13 cycles Convg = 0.6406D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347358 0.001054666 -0.001465755 2 6 -0.000105041 -0.003281004 0.001469570 3 8 0.000438294 0.002030568 -0.000550177 4 7 0.000534981 -0.000485386 0.000627669 5 6 -0.001481518 -0.000502741 -0.000393103 6 6 0.007667525 0.002486254 -0.002542425 7 8 -0.000190078 -0.001294917 0.001703573 8 6 0.000216909 0.000508175 -0.000813202 9 8 0.000641785 0.000433509 -0.000655966 10 1 0.000538193 0.000906670 -0.000561049 11 7 -0.006497397 -0.002756928 0.001319915 12 6 -0.000768306 0.002321666 -0.001658898 13 1 0.001073477 0.000238443 0.002437247 14 6 0.000568571 -0.000158354 0.000267166 15 6 -0.000161423 -0.000189957 0.001250310 16 8 -0.000401667 -0.000040461 -0.000920429 17 7 0.000322986 -0.000649679 -0.000402424 18 6 0.000068505 0.000378802 -0.000699349 19 15 0.000132082 -0.002611031 0.001918097 20 8 -0.000908482 0.001444918 -0.000300096 21 8 -0.000162531 0.000791677 -0.000810998 22 6 0.000370652 0.000123986 0.000647496 23 6 0.000301100 0.000053224 -0.000123654 24 6 0.000017545 -0.000163509 0.000050936 25 6 -0.000064242 0.000170286 -0.000142062 26 6 0.000148577 -0.000029800 -0.000184719 27 6 -0.000126149 -0.000094995 0.000304492 28 6 -0.000138994 -0.000011558 0.000204368 29 1 -0.000657020 -0.000255868 0.000201422 30 1 0.000294037 0.000074419 0.000248500 31 1 -0.000241441 0.000042349 0.000136934 32 1 0.000043965 -0.000045984 0.000008669 33 1 -0.000207103 -0.000300621 -0.000028776 34 1 -0.000320739 -0.000028595 -0.000054414 35 1 -0.000313245 0.000551857 -0.000413907 36 1 -0.000018611 0.000120621 0.000008411 37 1 0.000098635 -0.000238697 -0.000544459 38 1 -0.000173305 0.000211498 0.000194420 39 1 0.000131283 -0.000118078 0.000062438 40 1 -0.000139512 0.000113096 -0.000021047 41 1 0.000123790 -0.000039776 -0.000117589 42 1 0.000014499 0.000084986 -0.000164380 43 1 0.000012701 -0.000075912 0.000267946 44 1 0.000158437 -0.000092432 0.000796440 45 1 -0.000294902 -0.000349419 -0.000167015 46 1 -0.000105951 -0.000253800 0.000016459 47 1 0.000115629 0.000238663 0.000068061 48 1 -0.000017249 -0.000279864 -0.000124955 49 1 -0.000191895 -0.000030965 -0.000349689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667525 RMS 0.001152276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006485142 RMS 0.000766200 Search for a local minimum. Step number 14 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 9.67D-01 RLast= 4.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00244 0.00323 0.00354 0.00452 Eigenvalues --- 0.00569 0.00771 0.01004 0.01066 0.01222 Eigenvalues --- 0.01309 0.01427 0.01718 0.01752 0.01913 Eigenvalues --- 0.01961 0.01982 0.01999 0.02019 0.02051 Eigenvalues --- 0.02145 0.02155 0.02420 0.02529 0.02609 Eigenvalues --- 0.02879 0.03526 0.03632 0.04131 0.04214 Eigenvalues --- 0.04880 0.05150 0.05249 0.05287 0.05303 Eigenvalues --- 0.05461 0.05970 0.06483 0.06858 0.06991 Eigenvalues --- 0.07195 0.07334 0.07436 0.07480 0.07730 Eigenvalues --- 0.07741 0.09273 0.10048 0.11396 0.12321 Eigenvalues --- 0.13778 0.14149 0.14963 0.15103 0.15534 Eigenvalues --- 0.15611 0.15938 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16060 0.16304 0.16513 0.16851 Eigenvalues --- 0.17639 0.18537 0.19245 0.19815 0.20184 Eigenvalues --- 0.21994 0.22001 0.22186 0.22386 0.22609 Eigenvalues --- 0.22784 0.23519 0.24679 0.24837 0.24967 Eigenvalues --- 0.25020 0.25111 0.25539 0.25655 0.25693 Eigenvalues --- 0.26569 0.26872 0.28978 0.29405 0.29651 Eigenvalues --- 0.29747 0.30297 0.30694 0.32673 0.32706 Eigenvalues --- 0.33669 0.33784 0.34801 0.34843 0.34873 Eigenvalues --- 0.34893 0.35274 0.35464 0.39254 0.39553 Eigenvalues --- 0.41382 0.41963 0.42936 0.44753 0.45846 Eigenvalues --- 0.46439 0.46997 0.49684 0.50043 0.50047 Eigenvalues --- 0.50055 0.50059 0.50062 0.50066 0.50074 Eigenvalues --- 0.50084 0.50499 0.50608 0.52333 0.53346 Eigenvalues --- 0.56107 0.56841 0.58952 0.58994 0.63183 Eigenvalues --- 0.74804 0.87515 0.89180 0.89524 0.94238 Eigenvalues --- 1.351791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24714431D-03. Quartic linear search produced a step of 0.19710. Iteration 1 RMS(Cart)= 0.11349488 RMS(Int)= 0.00972907 Iteration 2 RMS(Cart)= 0.03221479 RMS(Int)= 0.00053807 Iteration 3 RMS(Cart)= 0.00111434 RMS(Int)= 0.00018284 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00018284 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85891 0.00025 0.00009 0.00081 0.00090 2.85981 R2 2.05002 -0.00007 0.00015 0.00057 0.00072 2.05074 R3 2.04819 -0.00007 0.00054 0.00022 0.00075 2.04895 R4 2.04368 0.00003 0.00003 -0.00046 -0.00043 2.04325 R5 2.29833 -0.00010 -0.00006 0.00110 0.00104 2.29937 R6 2.52220 0.00030 -0.00020 -0.00014 -0.00035 2.52185 R7 2.74251 -0.00104 0.00121 0.00441 0.00562 2.74813 R8 1.91090 -0.00019 0.00065 0.00237 0.00302 1.91392 R9 2.89926 -0.00017 0.00030 0.00166 0.00197 2.90123 R10 2.89109 -0.00087 0.00090 -0.00117 -0.00027 2.89082 R11 2.04941 -0.00024 0.00011 -0.00052 -0.00041 2.04899 R12 2.26788 0.00185 -0.00058 0.00043 -0.00015 2.26773 R13 2.58131 -0.00649 0.00105 -0.00447 -0.00342 2.57789 R14 2.65256 -0.00113 0.00127 0.00302 0.00429 2.65685 R15 2.04208 -0.00001 -0.00015 -0.00083 -0.00098 2.04110 R16 2.04815 -0.00030 -0.00014 -0.00135 -0.00150 2.04665 R17 3.13584 0.00049 -0.00159 -0.00434 -0.00592 3.12992 R18 2.74008 -0.00377 0.00073 -0.00485 -0.00413 2.73595 R19 1.89447 -0.00247 0.00136 0.00177 0.00313 1.89760 R20 2.04775 -0.00025 0.00014 -0.00036 -0.00022 2.04753 R21 2.04255 -0.00027 0.00024 0.00023 0.00047 2.04301 R22 2.05231 0.00044 -0.00003 0.00024 0.00021 2.05252 R23 2.86588 -0.00012 0.00022 0.00019 0.00041 2.86628 R24 2.04943 -0.00004 0.00016 0.00031 0.00047 2.04990 R25 2.05173 -0.00008 0.00011 -0.00047 -0.00036 2.05137 R26 2.04316 0.00010 0.00015 0.00015 0.00030 2.04346 R27 2.27650 0.00060 -0.00066 -0.00100 -0.00166 2.27484 R28 2.54678 -0.00040 0.00081 0.00239 0.00320 2.54999 R29 2.75471 -0.00151 -0.00319 -0.00785 -0.01104 2.74366 R30 1.88244 -0.00044 0.00070 0.00134 0.00204 1.88448 R31 3.48883 -0.00116 0.00092 -0.00080 0.00012 3.48895 R32 2.90067 -0.00019 0.00115 0.00188 0.00303 2.90370 R33 2.04215 -0.00024 0.00030 0.00015 0.00045 2.04260 R34 2.81904 -0.00085 0.00158 0.00329 0.00487 2.82391 R35 2.78013 -0.00031 0.00026 0.00022 0.00048 2.78061 R36 2.87119 0.00006 0.00004 0.00049 0.00053 2.87172 R37 2.04979 0.00010 0.00020 0.00024 0.00044 2.05023 R38 2.05071 0.00000 -0.00004 0.00006 0.00003 2.05073 R39 2.62951 0.00020 -0.00024 -0.00047 -0.00071 2.62880 R40 2.63259 -0.00006 0.00023 0.00088 0.00111 2.63369 R41 2.62025 0.00015 -0.00015 0.00041 0.00026 2.62051 R42 2.02693 0.00030 0.00010 0.00012 0.00022 2.02716 R43 2.61722 -0.00015 -0.00014 -0.00090 -0.00105 2.61617 R44 2.03472 0.00018 0.00009 0.00011 0.00020 2.03492 R45 2.61694 -0.00008 -0.00012 -0.00077 -0.00089 2.61606 R46 2.03368 0.00018 0.00008 0.00009 0.00017 2.03385 R47 2.61745 0.00012 0.00003 0.00060 0.00063 2.61808 R48 2.03438 0.00018 0.00007 0.00002 0.00009 2.03448 R49 2.03381 0.00018 0.00006 0.00001 0.00007 2.03388 A1 1.89680 -0.00058 -0.00070 -0.00378 -0.00448 1.89231 A2 1.89179 0.00043 0.00001 0.00103 0.00104 1.89283 A3 1.96855 -0.00028 0.00174 0.00254 0.00428 1.97283 A4 1.87887 0.00004 -0.00017 -0.00042 -0.00059 1.87828 A5 1.91254 0.00035 -0.00012 0.00055 0.00043 1.91297 A6 1.91305 0.00004 -0.00083 -0.00007 -0.00091 1.91215 A7 2.10668 0.00074 -0.00089 -0.00131 -0.00246 2.10422 A8 2.01351 0.00056 -0.00138 -0.00260 -0.00424 2.00928 A9 2.16231 -0.00126 0.00221 0.00542 0.00737 2.16968 A10 2.13777 -0.00173 0.00415 0.00795 0.01180 2.14958 A11 2.06686 0.00096 -0.00344 -0.01519 -0.01891 2.04795 A12 2.02889 0.00042 -0.00066 -0.00702 -0.00802 2.02087 A13 1.94350 0.00018 -0.00077 -0.00248 -0.00326 1.94024 A14 1.90655 0.00068 -0.00099 -0.00189 -0.00286 1.90369 A15 1.90264 -0.00093 0.00059 -0.00759 -0.00702 1.89562 A16 1.91486 -0.00053 0.00217 0.01006 0.01223 1.92708 A17 1.89613 0.00039 -0.00189 -0.00306 -0.00503 1.89109 A18 1.89962 0.00021 0.00092 0.00502 0.00593 1.90555 A19 2.13393 0.00066 0.00162 0.00768 0.00871 2.14264 A20 1.99663 0.00083 -0.00197 -0.00200 -0.00456 1.99207 A21 2.15016 -0.00138 0.00026 -0.00141 -0.00175 2.14842 A22 1.91972 -0.00034 -0.00062 -0.00488 -0.00551 1.91421 A23 1.92095 0.00024 0.00017 0.00022 0.00038 1.92133 A24 1.90271 -0.00020 0.00103 0.00399 0.00503 1.90774 A25 1.95111 -0.00034 0.00056 -0.00092 -0.00037 1.95074 A26 1.89146 0.00071 -0.00048 0.00401 0.00354 1.89500 A27 1.87661 -0.00006 -0.00064 -0.00210 -0.00275 1.87386 A28 2.08202 -0.00137 0.00080 0.00093 0.00173 2.08375 A29 2.07803 -0.00052 0.00415 0.00337 0.00623 2.08426 A30 1.97227 0.00098 0.00575 0.01094 0.01519 1.98746 A31 2.03398 -0.00041 0.00746 0.01276 0.01886 2.05283 A32 1.89667 0.00006 -0.00015 -0.00115 -0.00130 1.89537 A33 1.91639 -0.00096 0.00001 -0.00409 -0.00408 1.91231 A34 1.96483 -0.00003 0.00128 0.00404 0.00532 1.97015 A35 1.89820 0.00044 -0.00002 0.00187 0.00185 1.90005 A36 1.90096 0.00002 -0.00056 -0.00092 -0.00147 1.89948 A37 1.88577 0.00050 -0.00059 0.00026 -0.00033 1.88544 A38 1.96494 0.00026 -0.00137 -0.00237 -0.00374 1.96120 A39 1.89188 -0.00026 0.00150 0.00054 0.00204 1.89392 A40 1.90642 -0.00051 0.00127 0.00198 0.00326 1.90968 A41 1.89084 0.00005 -0.00004 0.00068 0.00065 1.89149 A42 1.91480 0.00008 -0.00013 -0.00002 -0.00014 1.91466 A43 1.89353 0.00039 -0.00125 -0.00080 -0.00205 1.89148 A44 2.10787 0.00060 -0.00025 0.00107 0.00053 2.10840 A45 2.00308 -0.00011 0.00004 -0.00028 -0.00053 2.00255 A46 2.17222 -0.00049 0.00027 -0.00051 -0.00054 2.17168 A47 2.15875 -0.00061 0.00091 -0.00333 -0.00260 2.15615 A48 2.04193 0.00058 -0.00260 -0.00878 -0.01154 2.03039 A49 2.00576 -0.00011 0.00194 -0.00103 0.00069 2.00646 A50 1.90533 -0.00081 0.00194 -0.00295 -0.00101 1.90431 A51 1.96093 0.00038 -0.00050 0.00133 0.00083 1.96176 A52 1.86579 0.00003 0.00022 0.00073 0.00094 1.86673 A53 1.95349 0.00030 -0.00055 -0.00017 -0.00072 1.95277 A54 1.85134 -0.00008 -0.00013 -0.00164 -0.00177 1.84956 A55 1.92173 0.00014 -0.00090 0.00255 0.00165 1.92339 A56 1.68408 -0.00288 0.00301 -0.00132 0.00168 1.68575 A57 1.85940 0.00211 -0.00093 0.00583 0.00488 1.86428 A58 1.90296 0.00109 -0.00022 0.00421 0.00398 1.90693 A59 1.91099 -0.00089 0.00148 -0.00026 0.00121 1.91220 A60 1.92876 -0.00050 0.00064 -0.00275 -0.00212 1.92664 A61 2.12470 0.00047 -0.00271 -0.00446 -0.00719 2.11751 A62 2.04896 -0.00040 -0.00005 0.00095 0.00089 2.04985 A63 1.89024 0.00068 -0.00279 -0.00327 -0.00605 1.88419 A64 1.87030 -0.00020 0.00274 0.00511 0.00786 1.87816 A65 1.89304 -0.00023 0.00089 0.00080 0.00168 1.89472 A66 1.90119 0.00033 -0.00095 -0.00305 -0.00402 1.89716 A67 1.85042 -0.00017 0.00019 -0.00069 -0.00047 1.84994 A68 2.15251 -0.00012 0.00000 0.00085 0.00085 2.15336 A69 2.07403 0.00004 0.00018 -0.00068 -0.00050 2.07353 A70 2.05580 0.00007 -0.00018 -0.00024 -0.00042 2.05538 A71 2.10864 -0.00008 0.00022 0.00022 0.00044 2.10908 A72 2.09696 0.00015 -0.00015 0.00056 0.00040 2.09736 A73 2.07717 -0.00007 -0.00007 -0.00083 -0.00091 2.07626 A74 2.12126 -0.00005 0.00004 -0.00002 0.00002 2.12128 A75 2.07991 0.00000 0.00003 -0.00007 -0.00004 2.07987 A76 2.08202 0.00006 -0.00007 0.00009 0.00002 2.08204 A77 2.10714 -0.00004 -0.00006 -0.00009 -0.00015 2.10699 A78 2.08166 0.00001 -0.00003 -0.00024 -0.00028 2.08138 A79 2.09437 0.00003 0.00009 0.00034 0.00043 2.09479 A80 2.09506 0.00008 -0.00003 0.00012 0.00009 2.09515 A81 2.09021 -0.00005 -0.00002 -0.00016 -0.00017 2.09004 A82 2.09790 -0.00003 0.00004 0.00004 0.00008 2.09799 A83 2.07844 0.00002 0.00001 0.00003 0.00004 2.07848 A84 2.10224 0.00001 -0.00007 -0.00003 -0.00010 2.10214 A85 2.10248 -0.00003 0.00006 0.00001 0.00007 2.10255 D1 1.12737 0.00081 0.00187 0.05087 0.05269 1.18006 D2 -1.97619 -0.00049 0.00373 0.00837 0.01215 -1.96403 D3 -0.90987 0.00083 0.00245 0.05286 0.05526 -0.85461 D4 2.26976 -0.00047 0.00431 0.01036 0.01472 2.28448 D5 -3.03142 0.00066 0.00237 0.05058 0.05289 -2.97853 D6 0.14821 -0.00064 0.00423 0.00808 0.01235 0.16057 D7 -3.01475 0.00117 -0.00114 0.04419 0.04303 -2.97172 D8 -0.21920 0.00009 -0.00112 -0.00541 -0.00636 -0.22557 D9 0.16625 -0.00023 0.00085 0.00034 0.00102 0.16726 D10 2.96179 -0.00131 0.00087 -0.04926 -0.04837 2.91342 D11 -1.32724 -0.00066 -0.00780 -0.09172 -0.09955 -1.42680 D12 2.83825 -0.00057 -0.00936 -0.10147 -0.11085 2.72741 D13 0.76451 -0.00067 -0.01024 -0.10198 -0.11225 0.65226 D14 2.15340 0.00029 -0.00727 -0.04152 -0.04877 2.10463 D15 0.03571 0.00038 -0.00883 -0.05127 -0.06007 -0.02436 D16 -2.03803 0.00028 -0.00972 -0.05178 -0.06147 -2.09950 D17 -1.55771 -0.00057 -0.02463 -0.19622 -0.22075 -1.77846 D18 1.65701 -0.00220 -0.02305 -0.25951 -0.28263 1.37437 D19 0.55513 0.00005 -0.02491 -0.19344 -0.21826 0.33687 D20 -2.51334 -0.00159 -0.02334 -0.25674 -0.28014 -2.79348 D21 2.62988 0.00022 -0.02365 -0.18332 -0.20691 2.42297 D22 -0.43860 -0.00141 -0.02207 -0.24661 -0.26879 -0.70739 D23 -1.08327 0.00101 -0.00301 0.02208 0.01907 -1.06420 D24 1.07396 0.00052 -0.00262 0.01774 0.01513 1.08909 D25 3.12827 0.00047 -0.00269 0.01769 0.01500 -3.13991 D26 3.06494 0.00069 -0.00282 0.01993 0.01713 3.08207 D27 -1.06101 0.00020 -0.00242 0.01559 0.01319 -1.04782 D28 0.99330 0.00014 -0.00250 0.01554 0.01306 1.00636 D29 0.99235 0.00040 -0.00233 0.01475 0.01239 1.00474 D30 -3.13360 -0.00009 -0.00194 0.01042 0.00845 -3.12515 D31 -1.07929 -0.00015 -0.00201 0.01036 0.00832 -1.07097 D32 -3.00295 0.00107 -0.00484 0.03429 0.02924 -2.97371 D33 -0.51933 0.00101 0.02020 0.07820 0.09837 -0.42096 D34 0.21253 -0.00068 -0.00330 -0.03010 -0.03337 0.17916 D35 2.69615 -0.00074 0.02174 0.01381 0.03576 2.73191 D36 1.91313 0.00044 0.00254 0.00711 0.00965 1.92278 D37 -0.22641 0.00060 0.00238 0.01092 0.01330 -0.21311 D38 -2.29151 0.00043 0.00314 0.01152 0.01466 -2.27686 D39 -3.07896 0.00043 0.00083 -0.00353 -0.00270 -3.08166 D40 -1.11394 -0.00107 0.00329 -0.00285 0.00044 -1.11351 D41 1.20849 0.00191 -0.00109 -0.00113 -0.00222 1.20627 D42 -3.03291 0.00020 0.01229 0.01528 0.02776 -3.00514 D43 -0.95866 0.00021 0.01218 0.01447 0.02686 -0.93181 D44 1.14301 0.00016 0.01228 0.01463 0.02710 1.17012 D45 0.78918 -0.00024 -0.01282 -0.02932 -0.04234 0.74685 D46 2.86343 -0.00023 -0.01292 -0.03013 -0.04325 2.82019 D47 -1.31808 -0.00028 -0.01283 -0.02997 -0.04300 -1.36108 D48 -2.63020 0.00023 -0.00145 0.03646 0.03501 -2.59518 D49 0.51777 -0.00007 0.00502 -0.01089 -0.00587 0.51189 D50 1.56158 0.00018 -0.00156 0.03671 0.03517 1.59675 D51 -1.57364 -0.00011 0.00491 -0.01063 -0.00572 -1.57936 D52 -0.49852 0.00014 -0.00163 0.03625 0.03462 -0.46390 D53 2.64944 -0.00015 0.00484 -0.01110 -0.00627 2.64318 D54 2.86104 -0.00023 0.00035 0.01282 0.01323 2.87427 D55 0.15200 0.00016 -0.00073 0.04833 0.04752 0.19952 D56 -0.27392 -0.00054 0.00708 -0.03652 -0.02935 -0.30327 D57 -2.98295 -0.00015 0.00600 -0.00101 0.00493 -2.97802 D58 -1.93626 0.00007 0.00189 -0.00408 -0.00217 -1.93843 D59 2.16915 0.00001 0.00152 -0.00262 -0.00108 2.16807 D60 0.05916 -0.00041 0.00279 -0.00706 -0.00425 0.05491 D61 0.78082 -0.00015 0.00193 -0.04065 -0.03875 0.74207 D62 -1.39696 -0.00022 0.00156 -0.03919 -0.03766 -1.43461 D63 2.77624 -0.00063 0.00283 -0.04363 -0.04083 2.73541 D64 -0.99889 0.00014 -0.00347 -0.00229 -0.00575 -1.00464 D65 -2.92101 -0.00073 -0.00405 -0.00803 -0.01208 -2.93309 D66 0.97575 -0.00012 -0.00218 0.00098 -0.00120 0.97455 D67 1.18323 0.00025 -0.00308 -0.00286 -0.00594 1.17729 D68 -0.73889 -0.00062 -0.00366 -0.00860 -0.01227 -0.75115 D69 -3.12531 -0.00001 -0.00180 0.00041 -0.00139 -3.12670 D70 -3.00366 0.00053 -0.00457 -0.00088 -0.00545 -3.00910 D71 1.35742 -0.00034 -0.00515 -0.00662 -0.01178 1.34564 D72 -1.02901 0.00027 -0.00329 0.00239 -0.00090 -1.02991 D73 -0.99400 -0.00033 0.00219 -0.01120 -0.00901 -1.00302 D74 1.15574 -0.00036 0.00100 -0.01216 -0.01115 1.14458 D75 -3.13816 -0.00032 0.00126 -0.01199 -0.01075 3.13428 D76 3.13816 0.00022 0.00043 -0.00819 -0.00776 3.13040 D77 -0.99528 0.00019 -0.00076 -0.00915 -0.00990 -1.00518 D78 0.99400 0.00023 -0.00050 -0.00898 -0.00949 0.98451 D79 1.08350 0.00005 0.00153 -0.00770 -0.00617 1.07733 D80 -3.04994 0.00002 0.00033 -0.00865 -0.00831 -3.05825 D81 -1.06066 0.00005 0.00060 -0.00849 -0.00790 -1.06856 D82 -0.53123 0.00023 -0.00356 0.00199 -0.00156 -0.53279 D83 2.65558 0.00025 -0.00356 0.00402 0.00047 2.65605 D84 -2.67955 -0.00021 -0.00051 0.00502 0.00452 -2.67503 D85 0.50726 -0.00018 -0.00050 0.00706 0.00655 0.51382 D86 1.59707 -0.00006 -0.00070 0.00702 0.00631 1.60338 D87 -1.49930 -0.00004 -0.00070 0.00905 0.00834 -1.49096 D88 -3.09324 0.00006 -0.00072 0.00109 0.00037 -3.09287 D89 0.07994 0.00007 -0.00023 0.00296 0.00273 0.08268 D90 0.00357 0.00004 -0.00072 -0.00093 -0.00164 0.00193 D91 -3.10643 0.00005 -0.00022 0.00094 0.00072 -3.10571 D92 3.09133 -0.00005 0.00058 -0.00094 -0.00036 3.09097 D93 -0.04886 -0.00005 0.00058 -0.00121 -0.00063 -0.04949 D94 -0.00756 -0.00003 0.00058 0.00095 0.00152 -0.00603 D95 3.13544 -0.00002 0.00057 0.00068 0.00125 3.13669 D96 0.00269 -0.00002 0.00039 0.00048 0.00087 0.00355 D97 -3.13252 -0.00002 0.00063 0.00091 0.00154 -3.13098 D98 3.11304 -0.00002 -0.00010 -0.00135 -0.00144 3.11159 D99 -0.02217 -0.00003 0.00014 -0.00091 -0.00077 -0.02294 D100 0.00527 0.00000 -0.00010 -0.00050 -0.00060 0.00467 D101 -3.14088 0.00001 -0.00007 -0.00025 -0.00032 -3.14120 D102 -3.13772 -0.00001 -0.00010 -0.00023 -0.00033 -3.13806 D103 -0.00069 0.00000 -0.00007 0.00002 -0.00005 -0.00074 D104 -0.00508 -0.00001 0.00011 -0.00001 0.00010 -0.00499 D105 -3.14018 0.00000 0.00012 0.00026 0.00038 -3.13980 D106 3.13008 0.00000 -0.00014 -0.00045 -0.00058 3.12949 D107 -0.00502 0.00000 -0.00012 -0.00018 -0.00030 -0.00532 D108 0.00116 0.00002 -0.00025 0.00002 -0.00023 0.00093 D109 3.13625 0.00001 -0.00027 -0.00024 -0.00051 3.13574 D110 -3.13586 0.00001 -0.00028 -0.00023 -0.00051 -3.13637 D111 -0.00077 0.00000 -0.00030 -0.00050 -0.00079 -0.00156 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.711203 0.001800 NO RMS Displacement 0.138249 0.001200 NO Predicted change in Energy=-1.552093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586444 -3.639720 -1.558168 2 6 0 0.626073 -3.188445 -0.773078 3 8 0 1.747593 -3.476191 -1.147155 4 7 0 0.358458 -2.472350 0.320768 5 6 0 1.381293 -1.779303 1.087791 6 6 0 2.096972 -2.737577 2.050368 7 8 0 1.854090 -2.779735 3.224808 8 6 0 0.732782 -0.630630 1.862474 9 8 0 0.149405 0.277825 0.961884 10 1 0 -0.585716 -2.121847 0.427775 11 7 0 3.039873 -3.524105 1.456023 12 6 0 3.635189 -4.610305 2.205623 13 1 0 2.891779 -3.663417 0.472656 14 6 0 -0.514436 4.992317 0.855327 15 6 0 -1.395870 3.996581 0.125820 16 8 0 -2.507284 4.298238 -0.224727 17 7 0 -0.816455 2.802705 -0.118734 18 6 0 -1.557641 1.615376 -0.504559 19 15 0 -1.500759 0.391867 0.876930 20 8 0 -2.001247 -0.930992 0.394607 21 8 0 -2.010040 0.996135 2.118147 22 6 0 -1.052165 1.012738 -1.824550 23 6 0 -1.058739 1.909077 -3.051690 24 6 0 -1.982700 2.930186 -3.248657 25 6 0 -0.130017 1.669895 -4.062946 26 6 0 -1.976017 3.679695 -4.415351 27 6 0 -0.123635 2.413128 -5.230926 28 6 0 -1.051226 3.425833 -5.413730 29 1 0 0.047514 2.626609 0.347099 30 1 0 -0.661264 -4.719721 -1.482857 31 1 0 2.115439 -1.375204 0.399751 32 1 0 0.009745 -1.018574 2.564856 33 1 0 1.491773 -0.110676 2.433925 34 1 0 4.448973 -5.026422 1.623739 35 1 0 4.029935 -4.232726 3.138587 36 1 0 0.538937 4.844619 0.642499 37 1 0 -0.040532 0.655383 -1.663359 38 1 0 -2.693727 3.169187 -2.481808 39 1 0 0.598531 0.887791 -3.932163 40 1 0 -2.696259 4.470169 -4.536809 41 1 0 0.606774 2.203491 -5.993566 42 1 0 -1.049027 4.011418 -6.316763 43 1 0 -1.650619 0.131986 -2.033818 44 1 0 -2.593797 1.907859 -0.600361 45 1 0 2.928071 -5.401989 2.435698 46 1 0 -0.430142 -3.393632 -2.602495 47 1 0 -1.506045 -3.187425 -1.213425 48 1 0 -0.668079 4.871111 1.923078 49 1 0 -0.804321 5.997365 0.581167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513345 0.000000 3 O 2.375585 1.216774 0.000000 4 N 2.405409 1.334507 2.256588 0.000000 5 C 3.786059 2.453339 2.829945 1.454246 0.000000 6 C 4.586514 3.215380 3.300268 2.466636 1.535265 7 O 5.438073 4.202161 4.428369 3.280983 2.406499 8 C 4.742971 3.674226 4.264378 2.430825 1.529755 9 O 4.715856 3.905424 4.592917 2.831642 2.401078 10 H 2.499582 2.011992 3.123937 1.012802 2.102875 11 N 4.716872 3.302724 2.906684 3.095961 2.435326 12 C 5.738496 4.466444 4.011278 4.342867 3.787369 13 H 4.027759 2.628854 1.991984 2.803467 2.491956 14 C 8.963382 8.418868 8.991237 7.534518 7.035813 15 C 7.861557 7.518036 8.206347 6.705426 6.480652 16 O 8.275196 8.134435 8.910477 7.372307 7.333501 17 N 6.605280 6.197010 6.859776 5.422157 5.223083 18 C 5.446958 5.283692 6.104224 4.589347 4.764111 19 P 4.797850 4.479350 5.441561 3.459732 3.614508 20 O 3.626597 3.655461 4.786321 2.819476 3.555519 21 O 6.085480 5.728786 6.692063 4.568451 4.501759 22 C 4.683292 4.644569 5.333666 4.328751 4.711576 23 C 5.765659 5.832272 6.364264 5.707786 6.057492 24 C 6.926107 7.097312 7.705392 6.885435 7.231910 25 C 5.888485 5.915942 6.205598 6.050929 6.380526 26 C 7.979239 8.198071 8.703624 8.107296 8.447293 27 C 7.095092 7.198062 7.406940 7.410912 7.730943 28 C 8.062471 8.252131 8.583414 8.346271 8.676427 29 H 6.580185 5.950158 6.509012 5.108499 4.662580 30 H 1.085205 2.122693 2.731603 3.056725 4.407531 31 H 4.032574 2.623276 2.634838 2.072908 1.084281 32 H 4.921907 4.028648 4.779019 2.696479 2.154431 33 H 5.719261 4.528462 4.921003 3.365612 2.146764 34 H 6.115790 4.872109 4.168755 4.995330 4.499075 35 H 6.612270 5.289416 4.914164 4.951643 4.152150 36 H 8.837049 8.157301 8.596487 7.326262 6.692099 37 H 4.330935 4.001497 4.531419 3.725408 3.939303 38 H 7.187140 7.372945 8.103559 6.999801 7.337260 39 H 5.247703 5.157158 5.302919 5.425459 5.738123 40 H 8.893477 9.157398 9.715051 9.006993 9.344435 41 H 7.432338 7.505121 7.553009 7.861040 8.161381 42 H 9.022091 9.239937 9.518940 9.384939 9.709085 43 H 3.947719 4.218775 5.035173 4.045125 4.752890 44 H 5.976830 6.030730 6.937913 5.361951 5.678588 45 H 5.604317 4.527163 4.235452 4.433804 4.163319 46 H 1.084255 2.122371 2.620565 3.164825 4.416511 47 H 1.081242 2.177116 3.267099 2.518224 3.951598 48 H 9.195651 8.596542 9.216249 7.586013 7.008968 49 H 9.874090 9.394633 9.962311 8.553125 8.093834 6 7 8 9 10 6 C 0.000000 7 O 1.200032 0.000000 8 C 2.517051 2.780636 0.000000 9 O 3.751062 4.168386 1.405945 0.000000 10 H 3.195113 3.769464 2.453676 2.565950 0.000000 11 N 1.364161 2.255830 3.722911 4.801421 4.021009 12 C 2.428441 2.749916 4.937563 6.131181 5.212409 13 H 1.994511 3.071162 3.973746 4.826319 3.804133 14 C 8.246141 8.463400 5.847002 4.762192 7.127356 15 C 7.826411 8.129232 5.381283 4.112909 6.179214 16 O 8.710793 9.001031 6.256850 4.962838 6.733177 17 N 6.624786 7.033826 4.255950 2.911295 4.960154 18 C 6.231536 6.698140 3.986656 2.617919 3.972495 19 P 4.910605 5.179440 2.646791 1.656280 2.712526 20 O 4.775007 5.127525 3.117655 2.531471 1.850125 21 O 5.550923 5.514834 3.199189 2.552669 3.822024 22 C 6.244751 6.951632 4.413711 3.122192 3.887951 23 C 7.588208 8.358465 5.814522 4.497707 5.345911 24 C 8.766238 9.446158 6.795360 5.413829 6.402402 25 C 7.858619 8.766255 6.414626 5.221575 5.895043 26 C 9.978784 10.712888 8.082548 6.708561 7.684184 27 C 9.191197 10.118135 7.766224 6.556293 7.266389 28 C 10.178975 11.026072 8.519432 7.211098 8.069488 29 H 5.989649 6.385411 3.657261 2.430047 4.791171 30 H 4.901064 5.679142 5.463997 5.622224 3.225704 31 H 2.140312 3.165747 2.146087 2.629409 2.802588 32 H 2.752487 2.634166 1.080104 2.066319 2.477680 33 H 2.722865 2.807249 1.083040 2.029727 3.519291 34 H 3.309491 3.787405 5.761081 6.859983 5.934221 35 H 2.675077 2.617808 5.047254 6.335741 5.754003 36 H 7.867608 8.156513 5.612866 4.594491 7.059929 37 H 5.465608 6.267679 3.831885 2.659047 3.518959 38 H 8.853320 9.414764 6.712106 5.319999 6.395657 39 H 7.153971 8.139374 5.991781 4.952320 5.428574 40 H 10.877388 11.554630 8.872840 7.477244 8.517990 41 H 9.557181 10.553044 8.352573 7.231574 7.833530 42 H 11.200675 12.066044 9.572010 8.267688 9.128000 43 H 6.241747 6.958034 4.630688 3.497940 3.503315 44 H 7.114053 7.509270 4.855472 3.552854 4.618222 45 H 2.817498 2.941487 5.283346 6.492565 5.209394 46 H 5.335340 6.289042 5.377967 5.149784 3.290012 47 H 4.882257 5.581633 4.583743 4.413665 2.162406 48 H 8.096532 8.160347 5.677608 4.763449 7.151515 49 H 9.320691 9.544290 6.923493 5.810997 8.123603 11 12 13 14 15 11 N 0.000000 12 C 1.447802 0.000000 13 H 1.004166 2.110078 0.000000 14 C 9.247886 10.547655 9.309698 0.000000 15 C 8.832099 10.184086 8.785203 1.516772 0.000000 16 O 9.735754 11.090478 9.644904 2.370591 1.203794 17 N 7.574935 8.953909 7.477398 2.415452 1.349395 18 C 7.169050 8.548079 6.972657 3.786990 2.468539 19 P 6.023912 7.291441 5.991924 4.705045 3.683630 20 O 5.767471 6.970404 5.604814 6.124416 4.971892 21 O 6.809743 7.956660 6.960381 4.449833 3.653662 22 C 6.934687 8.356566 6.534392 4.827830 3.581256 23 C 8.163183 9.600762 7.686371 5.006737 3.816792 24 C 9.434941 10.870549 9.004683 4.821915 3.587292 25 C 8.214916 9.639120 7.625428 5.947745 4.955967 26 C 10.560630 12.001959 10.075185 5.624877 4.589032 27 C 9.485452 10.897689 8.862729 6.621738 5.728929 28 C 10.593972 12.024830 10.022689 6.484065 5.579529 29 H 6.929301 8.288452 6.904349 2.484081 2.002284 30 H 4.874927 5.663599 4.190933 9.990612 8.893896 31 H 2.566722 4.004583 2.417424 6.904283 6.423426 32 H 4.085201 5.115996 4.436058 6.271210 5.751211 33 H 3.873552 4.989290 4.292850 5.705908 5.525883 34 H 2.066554 1.083506 2.368043 11.207186 10.854516 35 H 2.076870 1.081117 2.954099 10.534040 10.307163 36 H 8.772231 10.071033 8.829008 1.084761 2.174765 37 H 6.057025 7.497160 5.640305 5.037595 4.025134 38 H 9.653022 11.070125 9.306515 4.382874 3.027992 39 H 7.379534 8.781957 6.736091 6.403584 5.487206 40 H 11.520662 12.961582 11.066893 5.840216 4.863682 41 H 9.706785 11.082680 9.025180 7.479438 6.683759 42 H 11.572355 12.996424 10.978581 7.258569 6.451930 43 H 6.895412 8.270547 6.428132 5.767225 4.434413 44 H 8.091549 9.442471 7.891896 3.994578 2.514981 45 H 2.121016 1.086146 2.622495 11.063002 10.600241 46 H 5.341310 6.412894 4.534810 9.071261 7.936723 47 H 5.282487 6.336147 4.733951 8.495363 7.308601 48 H 9.189488 10.416102 9.360261 1.085537 2.127116 49 H 10.305416 11.613388 10.344257 1.081351 2.135512 16 17 18 19 20 16 O 0.000000 17 N 2.259813 0.000000 18 C 2.859699 1.451885 0.000000 19 P 4.181683 2.696621 1.846272 0.000000 20 O 5.290038 3.950665 2.736654 1.494349 0.000000 21 O 4.079239 3.113194 2.732528 1.471437 2.585438 22 C 3.933359 2.483818 1.536573 2.807973 3.098952 23 C 3.974681 3.075631 2.612095 4.234544 4.564129 24 C 3.360195 3.342574 3.072373 4.867833 5.308711 25 C 5.224127 4.160681 3.834475 5.283433 5.489616 26 C 4.269211 4.535925 4.441930 6.248513 6.662939 27 C 5.856403 5.173614 5.003132 6.579353 6.808465 28 C 5.459574 5.336703 5.256822 6.998531 7.322653 29 H 3.106174 0.997222 2.079528 2.769828 4.105631 30 H 9.290547 7.646686 6.472558 5.692246 4.435638 31 H 7.344895 5.130278 4.822122 4.053040 4.140586 32 H 6.510430 4.741987 4.337707 2.668344 2.960024 33 H 6.519157 4.509076 4.573059 3.410577 4.127097 34 H 11.779457 9.594590 9.204484 8.081762 7.738775 35 H 11.261636 9.143026 8.870953 7.555827 7.403110 36 H 3.214043 2.566315 4.017386 4.903297 6.314402 37 H 4.628706 2.756614 2.136826 2.941900 3.255183 38 H 2.530599 3.040162 2.759445 4.518606 5.056161 39 H 5.917965 4.495701 4.114235 5.270706 5.365422 40 H 4.319644 5.082666 5.070043 6.882611 7.346730 41 H 6.882211 6.074396 5.929567 7.411302 7.578622 42 H 6.270701 6.319070 6.307252 8.065633 8.389078 43 H 4.622157 3.390592 2.132539 2.926166 2.673968 44 H 2.421260 2.047354 1.080899 2.382299 3.065966 45 H 11.433081 9.373558 8.832334 7.457416 6.960894 46 H 8.314636 6.686771 5.546418 5.251916 4.185163 47 H 7.616768 6.128258 4.855105 4.144990 2.814690 48 H 2.885122 2.910209 4.157470 4.674550 6.146378 49 H 2.537041 3.270453 4.576912 5.656334 7.033461 21 22 23 24 25 21 O 0.000000 22 C 4.057420 0.000000 23 C 5.335320 1.519650 0.000000 24 C 5.704725 2.563315 1.391102 0.000000 25 C 6.495717 2.508511 1.393690 2.384079 0.000000 26 C 7.063231 3.831241 2.415794 1.386716 2.751582 27 C 7.718502 3.798244 2.424368 2.766381 1.384419 28 C 7.971946 4.324956 2.807106 2.408495 2.399284 29 H 3.166794 2.920606 3.645602 4.140458 4.516117 30 H 6.888935 5.755922 6.823502 7.961490 6.911314 31 H 5.059221 4.547912 5.724889 6.974382 5.850672 32 H 2.887584 4.951845 6.423269 7.304757 7.153681 33 H 3.686115 5.086088 6.377812 7.321922 6.928922 34 H 8.845026 8.867055 10.014772 11.332002 9.906875 35 H 8.053794 8.830366 10.096329 11.325015 10.198441 36 H 4.846200 4.827137 4.981667 5.016453 5.715556 37 H 4.277250 1.084937 2.129778 3.385250 2.606771 38 H 5.133144 2.788725 2.141455 1.072725 3.364592 39 H 6.589585 2.680008 2.136540 3.361742 1.076834 40 H 7.538451 4.691825 3.383230 2.130739 3.827751 41 H 8.608444 4.642269 3.393413 3.842914 2.134217 42 H 9.009061 5.401117 3.883380 3.384388 3.377425 43 H 4.256142 1.085202 2.131768 3.068556 2.965595 44 H 2.926140 2.162523 2.892303 2.903802 4.256328 45 H 8.088373 8.668374 9.972851 11.218409 10.079474 46 H 6.637062 4.517545 5.358697 6.543595 5.278475 47 H 5.371737 4.268588 5.436324 6.464869 5.797135 48 H 4.105405 5.392521 5.802980 5.678227 6.809536 49 H 5.369206 5.540344 5.475078 5.046159 6.383531 26 27 28 29 30 26 C 0.000000 27 C 2.387609 0.000000 28 C 1.384358 1.385429 0.000000 29 H 5.280587 5.584733 5.918881 0.000000 30 H 8.993235 8.075556 9.052838 7.603924 0.000000 31 H 8.091800 7.146289 8.177671 4.504842 4.737096 32 H 8.645245 8.518720 9.194360 4.266993 5.525641 33 H 8.561837 8.229768 8.975491 3.732754 6.420283 34 H 12.391431 11.101445 12.297104 8.920288 5.988282 35 H 12.479577 11.465961 12.554436 8.408481 6.603200 36 H 5.767485 6.391265 6.420240 2.290922 9.870877 37 H 4.523939 3.977953 4.770973 2.816990 5.413836 38 H 2.124691 3.838574 3.370437 3.976369 8.207538 39 H 3.828380 2.129545 3.370222 4.651795 6.247429 40 H 1.076266 3.366246 2.136764 5.897420 9.895549 41 H 3.367604 1.076598 2.139929 6.379329 8.359741 42 H 2.141196 2.142410 1.076282 6.893995 9.987482 43 H 4.285303 4.213881 4.757364 3.843900 4.982112 44 H 4.251494 5.272488 5.277527 2.896689 6.959762 45 H 12.388055 11.365126 12.465102 8.781699 5.357600 46 H 7.463788 6.381306 7.402290 6.720980 1.750862 47 H 7.591477 7.029763 7.847586 6.217055 1.770361 48 H 6.580719 7.584054 7.487616 2.834355 10.177646 49 H 5.631133 6.862253 6.527828 3.484596 10.914971 31 32 33 34 35 31 H 0.000000 32 H 3.041185 0.000000 33 H 2.475047 1.742937 0.000000 34 H 4.502767 6.054360 5.793616 0.000000 35 H 4.396811 5.178983 4.891841 1.760770 0.000000 36 H 6.421097 6.192942 5.354629 10.662488 10.040702 37 H 3.609421 4.547798 4.441007 7.952582 7.970006 38 H 7.216852 7.093302 7.241571 11.620744 11.471041 39 H 5.117386 6.796481 6.505528 8.981752 9.380284 40 H 9.038277 9.374562 9.333535 13.386259 13.412448 41 H 7.480483 9.164318 8.784144 11.182909 11.684996 42 H 9.172846 10.261821 10.001093 13.227324 13.533861 43 H 4.730441 5.022788 5.467562 8.785893 8.835903 44 H 5.827146 5.035974 5.474783 10.130719 9.775496 45 H 4.584805 5.267602 5.482786 1.764502 1.753663 46 H 4.423518 5.704026 6.311663 6.658289 7.318223 47 H 4.359085 4.612693 5.635287 6.847893 7.118970 48 H 7.006065 5.963197 5.453817 11.146074 10.316426 49 H 7.931753 7.336289 6.783283 12.255935 11.600224 36 37 38 39 40 36 H 0.000000 37 H 4.816894 0.000000 38 H 4.797759 3.745466 0.000000 39 H 6.048766 2.368520 4.259960 0.000000 40 H 6.118165 5.464631 2.432198 4.904556 0.000000 41 H 7.142655 4.643956 4.915112 2.445509 4.262628 42 H 7.186598 5.825307 4.256909 4.261198 2.468211 43 H 5.845146 1.733079 3.242431 3.038690 5.116459 44 H 4.470267 3.036087 2.267329 4.725717 4.698037 45 H 10.673167 7.893454 11.368884 9.248661 13.330733 46 H 8.907181 4.174721 6.943269 4.599649 8.409294 47 H 8.493535 4.137310 6.589833 5.331806 8.432095 48 H 1.759964 5.570343 5.138368 7.194094 6.782656 49 H 1.771138 5.844489 4.577146 6.960308 5.666166 41 42 43 44 45 41 H 0.000000 42 H 2.472799 0.000000 43 H 5.006652 5.809950 0.000000 44 H 6.278352 6.283990 2.469434 0.000000 45 H 11.588106 13.454928 8.459660 9.651038 0.000000 46 H 6.625884 8.307440 3.773983 6.065950 6.379222 47 H 7.508376 8.836077 3.422343 5.246043 6.154817 48 H 8.450722 8.293322 6.251537 4.342465 10.896405 49 H 7.720867 7.182291 6.477425 4.617607 12.137352 46 47 48 49 46 H 0.000000 47 H 1.769069 0.000000 48 H 9.425678 8.687913 0.000000 49 H 9.923031 9.384740 1.757196 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322177 2.620568 1.977850 2 6 0 -2.810891 1.956848 0.708659 3 8 0 -3.300287 2.619248 -0.187029 4 7 0 -2.657165 0.631887 0.666774 5 6 0 -2.872169 -0.156232 -0.536336 6 6 0 -4.363679 -0.454916 -0.744241 7 8 0 -4.856610 -1.516350 -0.478811 8 6 0 -2.077010 -1.458711 -0.429462 9 8 0 -0.705886 -1.168478 -0.317804 10 1 0 -2.061453 0.210323 1.369041 11 7 0 -5.073136 0.585559 -1.268662 12 6 0 -6.518017 0.507925 -1.317904 13 1 0 -4.660816 1.485239 -1.098615 14 6 0 3.327978 -3.249020 -1.759247 15 6 0 3.230858 -2.336068 -0.551901 16 8 0 4.069509 -2.364168 0.311230 17 7 0 2.176662 -1.493817 -0.564198 18 6 0 1.711026 -0.774360 0.607781 19 15 0 0.069921 -1.448670 1.118469 20 8 0 -0.551362 -0.540659 2.129708 21 8 0 0.160269 -2.899549 1.346314 22 6 0 1.660659 0.744516 0.380767 23 6 0 2.950765 1.434508 -0.030176 24 6 0 4.211817 0.992703 0.356759 25 6 0 2.876081 2.601524 -0.788376 26 6 0 5.352214 1.695783 -0.001228 27 6 0 4.012246 3.308414 -1.143412 28 6 0 5.261391 2.857114 -0.749231 29 1 0 1.479550 -1.667736 -1.255746 30 1 0 -3.181528 3.010336 2.513823 31 1 0 -2.515267 0.410047 -1.389339 32 1 0 -2.432271 -2.042600 0.406891 33 1 0 -2.233144 -2.048016 -1.324625 34 1 0 -6.890269 1.352332 -1.885698 35 1 0 -6.814835 -0.405378 -1.814482 36 1 0 2.899709 -2.802257 -2.650142 37 1 0 0.906479 0.945232 -0.372900 38 1 0 4.316615 0.081410 0.912909 39 1 0 1.911522 2.961473 -1.104026 40 1 0 6.315731 1.325514 0.303541 41 1 0 3.921071 4.206807 -1.729622 42 1 0 6.149544 3.398381 -1.025996 43 1 0 1.297952 1.201411 1.295838 44 1 0 2.392678 -1.009000 1.413161 45 1 0 -6.975348 0.518834 -0.332794 46 1 0 -1.695742 3.462591 1.705475 47 1 0 -1.767953 1.949782 2.619696 48 1 0 2.788081 -4.165534 -1.542672 49 1 0 4.364725 -3.498463 -1.938838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2850210 0.1056931 0.0878097 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2651.7045917243 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73929457 A.U. after 13 cycles Convg = 0.9023D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255172 -0.001284163 -0.000878050 2 6 -0.002112075 0.003792897 -0.005097698 3 8 0.000159199 -0.001541680 0.002263368 4 7 -0.000471458 -0.001727647 0.003150674 5 6 -0.000028332 0.001611580 0.000849788 6 6 0.003184891 -0.006453492 -0.007648009 7 8 0.001006473 0.002412590 0.004039498 8 6 0.000389759 0.000416045 -0.002051154 9 8 0.001506883 -0.000028859 0.000507535 10 1 0.001700407 0.000338103 -0.000493826 11 7 -0.007849929 0.000013590 0.002656142 12 6 0.000238504 0.002911955 -0.001305337 13 1 0.004481147 0.001765277 0.001772339 14 6 0.000310596 -0.000963198 0.002085850 15 6 0.002599090 0.002144462 -0.004815805 16 8 -0.002349383 -0.000728495 0.001050632 17 7 0.002521557 0.002864734 0.003478985 18 6 -0.001950208 -0.003494845 -0.001992198 19 15 -0.003435345 -0.004578558 0.001140871 20 8 0.001238261 0.002809198 0.000231275 21 8 0.000618726 0.001196628 -0.000509434 22 6 0.000843983 0.000610913 0.001008215 23 6 0.000726876 -0.000025369 -0.000309066 24 6 -0.000149904 0.000050850 0.000448138 25 6 -0.000147982 -0.000019549 0.000354306 26 6 0.000075281 0.000023263 -0.000118905 27 6 -0.000183832 0.000062263 0.000001913 28 6 0.000029575 -0.000030105 0.000008725 29 1 -0.001055307 -0.000692241 -0.000868400 30 1 -0.000259447 -0.000122533 -0.000208757 31 1 -0.000036367 0.000163500 0.000217054 32 1 -0.000539997 0.000087569 0.000307762 33 1 -0.000151966 -0.000380205 -0.000365652 34 1 -0.000159064 -0.000072918 0.000144060 35 1 -0.000009408 -0.000219240 -0.000274946 36 1 -0.000256857 0.000158522 0.000165120 37 1 0.000099895 -0.000159668 -0.001075478 38 1 -0.000072567 0.000067260 0.000114356 39 1 0.000100632 -0.000038929 0.000086217 40 1 -0.000106301 0.000041764 -0.000052062 41 1 0.000098985 -0.000001037 -0.000099311 42 1 0.000031352 0.000047891 -0.000172891 43 1 -0.000408908 0.000097047 0.001034804 44 1 0.000163115 -0.000382016 0.000573206 45 1 -0.000806276 -0.000184314 -0.000080884 46 1 0.000372455 -0.000219073 0.000672835 47 1 0.000441582 0.000365663 0.000480666 48 1 0.000314036 -0.000205332 0.000307054 49 1 -0.000457176 -0.000500097 -0.000733525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849929 RMS 0.001792874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006535665 RMS 0.000973797 Search for a local minimum. Step number 15 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 6.23D-01 RLast= 6.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00249 0.00328 0.00355 0.00447 Eigenvalues --- 0.00552 0.00681 0.01014 0.01066 0.01210 Eigenvalues --- 0.01301 0.01428 0.01698 0.01913 0.01961 Eigenvalues --- 0.01981 0.01999 0.02019 0.02051 0.02145 Eigenvalues --- 0.02154 0.02202 0.02436 0.02525 0.02803 Eigenvalues --- 0.03413 0.03511 0.03957 0.04106 0.04351 Eigenvalues --- 0.04907 0.05083 0.05245 0.05288 0.05334 Eigenvalues --- 0.05467 0.05962 0.06570 0.06843 0.06985 Eigenvalues --- 0.07093 0.07311 0.07419 0.07491 0.07695 Eigenvalues --- 0.07757 0.09336 0.10057 0.11370 0.12260 Eigenvalues --- 0.13842 0.14332 0.14928 0.15189 0.15427 Eigenvalues --- 0.15565 0.15963 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16020 0.16105 0.16338 0.16480 0.16863 Eigenvalues --- 0.17781 0.18186 0.19242 0.19796 0.20228 Eigenvalues --- 0.21993 0.22002 0.22266 0.22390 0.22458 Eigenvalues --- 0.22815 0.23520 0.24739 0.24922 0.24994 Eigenvalues --- 0.25029 0.25166 0.25437 0.25663 0.25817 Eigenvalues --- 0.26238 0.26759 0.28876 0.29345 0.29429 Eigenvalues --- 0.29736 0.30300 0.30560 0.32672 0.32700 Eigenvalues --- 0.33669 0.33787 0.34801 0.34849 0.34873 Eigenvalues --- 0.34897 0.35276 0.35469 0.38525 0.39274 Eigenvalues --- 0.41023 0.41965 0.42944 0.44753 0.45891 Eigenvalues --- 0.46434 0.47003 0.49701 0.50043 0.50047 Eigenvalues --- 0.50055 0.50059 0.50061 0.50065 0.50076 Eigenvalues --- 0.50083 0.50532 0.50633 0.51957 0.53406 Eigenvalues --- 0.56011 0.56638 0.58050 0.58995 0.60466 Eigenvalues --- 0.74806 0.87281 0.88811 0.89606 0.94821 Eigenvalues --- 1.356221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52470040D-03. Quartic linear search produced a step of -0.17300. Iteration 1 RMS(Cart)= 0.05910851 RMS(Int)= 0.00059231 Iteration 2 RMS(Cart)= 0.00120837 RMS(Int)= 0.00016078 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00016078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85981 0.00010 -0.00016 0.00103 0.00088 2.86069 R2 2.05074 0.00013 -0.00012 0.00045 0.00032 2.05106 R3 2.04895 -0.00064 -0.00013 -0.00055 -0.00068 2.04826 R4 2.04325 -0.00007 0.00007 -0.00022 -0.00014 2.04311 R5 2.29937 -0.00018 -0.00018 -0.00017 -0.00035 2.29902 R6 2.52185 0.00141 0.00006 0.00196 0.00202 2.52387 R7 2.74813 0.00055 -0.00097 0.00038 -0.00059 2.74753 R8 1.91392 -0.00152 -0.00052 -0.00001 -0.00053 1.91339 R9 2.90123 -0.00051 -0.00034 -0.00154 -0.00188 2.89935 R10 2.89082 -0.00147 0.00005 -0.00361 -0.00356 2.88725 R11 2.04899 -0.00010 0.00007 0.00040 0.00048 2.04947 R12 2.26773 0.00366 0.00003 0.00313 0.00315 2.27089 R13 2.57789 -0.00654 0.00059 -0.01628 -0.01569 2.56220 R14 2.65685 -0.00256 -0.00074 -0.00122 -0.00196 2.65489 R15 2.04110 0.00053 0.00017 0.00100 0.00117 2.04227 R16 2.04665 -0.00048 0.00026 -0.00176 -0.00150 2.04515 R17 3.12992 0.00062 0.00102 0.00034 0.00137 3.13128 R18 2.73595 -0.00292 0.00071 -0.01214 -0.01143 2.72452 R19 1.89760 -0.00264 -0.00054 -0.00557 -0.00612 1.89148 R20 2.04753 -0.00017 0.00004 -0.00050 -0.00046 2.04707 R21 2.04301 -0.00032 -0.00008 -0.00082 -0.00090 2.04212 R22 2.05252 0.00064 -0.00004 0.00135 0.00131 2.05383 R23 2.86628 -0.00017 -0.00007 0.00008 0.00001 2.86629 R24 2.04990 -0.00030 -0.00008 -0.00029 -0.00037 2.04953 R25 2.05137 0.00028 0.00006 -0.00029 -0.00023 2.05114 R26 2.04346 -0.00016 -0.00005 0.00017 0.00012 2.04357 R27 2.27484 0.00168 0.00029 0.00063 0.00092 2.27576 R28 2.54999 -0.00050 -0.00055 -0.00031 -0.00087 2.54912 R29 2.74366 0.00271 0.00191 -0.00528 -0.00337 2.74030 R30 1.88448 -0.00120 -0.00035 -0.00065 -0.00100 1.88348 R31 3.48895 -0.00109 -0.00002 -0.00436 -0.00438 3.48457 R32 2.90370 -0.00103 -0.00052 -0.00006 -0.00058 2.90312 R33 2.04260 -0.00031 -0.00008 -0.00028 -0.00036 2.04224 R34 2.82391 -0.00298 -0.00084 -0.00021 -0.00105 2.82286 R35 2.78061 -0.00015 -0.00008 -0.00051 -0.00059 2.78002 R36 2.87172 -0.00011 -0.00009 0.00000 -0.00009 2.87163 R37 2.05023 -0.00001 -0.00008 0.00015 0.00007 2.05031 R38 2.05073 -0.00005 0.00000 0.00022 0.00021 2.05095 R39 2.62880 0.00022 0.00012 0.00023 0.00035 2.62915 R40 2.63369 -0.00032 -0.00019 -0.00015 -0.00034 2.63335 R41 2.62051 0.00029 -0.00004 0.00025 0.00020 2.62072 R42 2.02716 0.00014 -0.00004 0.00077 0.00073 2.02789 R43 2.61617 0.00016 0.00018 -0.00052 -0.00034 2.61584 R44 2.03492 0.00011 -0.00003 0.00044 0.00040 2.03532 R45 2.61606 0.00014 0.00015 -0.00006 0.00009 2.61615 R46 2.03385 0.00011 -0.00003 0.00038 0.00035 2.03420 R47 2.61808 0.00003 -0.00011 0.00029 0.00018 2.61826 R48 2.03448 0.00014 -0.00002 0.00037 0.00036 2.03483 R49 2.03388 0.00017 -0.00001 0.00040 0.00039 2.03426 A1 1.89231 0.00078 0.00078 -0.00064 0.00014 1.89245 A2 1.89283 -0.00048 -0.00018 -0.00081 -0.00099 1.89184 A3 1.97283 -0.00107 -0.00074 -0.00116 -0.00190 1.97093 A4 1.87828 -0.00005 0.00010 -0.00008 0.00002 1.87830 A5 1.91297 0.00022 -0.00007 0.00092 0.00085 1.91382 A6 1.91215 0.00065 0.00016 0.00177 0.00193 1.91408 A7 2.10422 0.00052 0.00043 0.00198 0.00234 2.10656 A8 2.00928 0.00146 0.00073 0.00071 0.00137 2.01065 A9 2.16968 -0.00197 -0.00128 -0.00264 -0.00399 2.16570 A10 2.14958 0.00125 -0.00204 0.00252 0.00036 2.14994 A11 2.04795 -0.00013 0.00327 -0.00619 -0.00306 2.04489 A12 2.02087 -0.00135 0.00139 -0.01067 -0.00938 2.01149 A13 1.94024 0.00158 0.00056 0.00166 0.00221 1.94245 A14 1.90369 -0.00095 0.00049 -0.00648 -0.00599 1.89770 A15 1.89562 -0.00019 0.00121 0.00075 0.00196 1.89758 A16 1.92708 -0.00108 -0.00212 -0.00045 -0.00256 1.92452 A17 1.89109 0.00011 0.00087 0.00245 0.00333 1.89442 A18 1.90555 0.00055 -0.00103 0.00219 0.00117 1.90672 A19 2.14264 -0.00189 -0.00151 -0.00032 -0.00177 2.14087 A20 1.99207 0.00252 0.00079 0.00684 0.00768 1.99975 A21 2.14842 -0.00064 0.00030 -0.00658 -0.00623 2.14219 A22 1.91421 0.00019 0.00095 -0.00166 -0.00071 1.91350 A23 1.92133 0.00029 -0.00007 -0.00143 -0.00150 1.91984 A24 1.90774 -0.00034 -0.00087 -0.00050 -0.00137 1.90636 A25 1.95074 -0.00093 0.00006 0.00187 0.00194 1.95267 A26 1.89500 0.00073 -0.00061 0.00337 0.00275 1.89776 A27 1.87386 0.00006 0.00048 -0.00160 -0.00113 1.87273 A28 2.08375 -0.00356 -0.00030 -0.00094 -0.00124 2.08250 A29 2.08426 -0.00134 -0.00108 0.00716 0.00485 2.08911 A30 1.98746 0.00254 -0.00263 0.03714 0.03334 2.02080 A31 2.05283 -0.00060 -0.00326 0.01401 0.00925 2.06208 A32 1.89537 0.00030 0.00023 0.00139 0.00162 1.89699 A33 1.91231 0.00033 0.00071 -0.00388 -0.00318 1.90913 A34 1.97015 -0.00089 -0.00092 -0.00035 -0.00127 1.96888 A35 1.90005 -0.00010 -0.00032 0.00243 0.00211 1.90216 A36 1.89948 0.00017 0.00025 -0.00097 -0.00072 1.89876 A37 1.88544 0.00020 0.00006 0.00152 0.00158 1.88702 A38 1.96120 0.00039 0.00065 -0.00097 -0.00033 1.96087 A39 1.89392 0.00040 -0.00035 0.00196 0.00161 1.89553 A40 1.90968 -0.00146 -0.00056 -0.00347 -0.00403 1.90565 A41 1.89149 -0.00024 -0.00011 0.00023 0.00012 1.89161 A42 1.91466 0.00033 0.00002 0.00019 0.00021 1.91487 A43 1.89148 0.00062 0.00035 0.00225 0.00261 1.89409 A44 2.10840 0.00083 -0.00009 0.00256 0.00219 2.11059 A45 2.00255 -0.00040 0.00009 0.00075 0.00057 2.00312 A46 2.17168 -0.00037 0.00009 -0.00207 -0.00225 2.16943 A47 2.15615 -0.00085 0.00045 -0.00198 -0.00150 2.15465 A48 2.03039 0.00126 0.00200 0.00218 0.00420 2.03460 A49 2.00646 -0.00054 -0.00012 -0.00084 -0.00093 2.00553 A50 1.90431 -0.00042 0.00018 -0.00659 -0.00642 1.89789 A51 1.96176 -0.00005 -0.00014 0.00347 0.00333 1.96509 A52 1.86673 0.00018 -0.00016 0.00029 0.00011 1.86684 A53 1.95277 0.00044 0.00012 0.00140 0.00153 1.95430 A54 1.84956 -0.00032 0.00031 -0.00234 -0.00204 1.84753 A55 1.92339 0.00015 -0.00029 0.00334 0.00306 1.92644 A56 1.68575 -0.00199 -0.00029 -0.01094 -0.01123 1.67452 A57 1.86428 0.00071 -0.00084 0.01350 0.01258 1.87686 A58 1.90693 0.00052 -0.00069 0.00690 0.00612 1.91306 A59 1.91220 -0.00046 -0.00021 -0.00717 -0.00736 1.90484 A60 1.92664 -0.00055 0.00037 -0.00766 -0.00730 1.91933 A61 2.11751 0.00114 0.00124 0.00333 0.00445 2.12196 A62 2.04985 -0.00026 -0.00015 -0.00186 -0.00202 2.04783 A63 1.88419 0.00126 0.00105 0.00582 0.00687 1.89106 A64 1.87816 -0.00113 -0.00136 -0.00125 -0.00261 1.87555 A65 1.89472 -0.00077 -0.00029 0.00013 -0.00016 1.89455 A66 1.89716 0.00094 0.00070 -0.00160 -0.00091 1.89625 A67 1.84994 -0.00003 0.00008 -0.00121 -0.00113 1.84881 A68 2.15336 -0.00021 -0.00015 -0.00106 -0.00121 2.15215 A69 2.07353 0.00000 0.00009 0.00037 0.00046 2.07399 A70 2.05538 0.00021 0.00007 0.00068 0.00075 2.05613 A71 2.10908 -0.00019 -0.00008 -0.00043 -0.00051 2.10857 A72 2.09736 0.00011 -0.00007 0.00082 0.00075 2.09811 A73 2.07626 0.00009 0.00016 -0.00038 -0.00022 2.07604 A74 2.12128 -0.00005 0.00000 -0.00046 -0.00046 2.12081 A75 2.07987 -0.00002 0.00001 0.00012 0.00012 2.07999 A76 2.08204 0.00007 0.00000 0.00034 0.00034 2.08238 A77 2.10699 0.00000 0.00003 -0.00017 -0.00014 2.10684 A78 2.08138 0.00002 0.00005 -0.00019 -0.00014 2.08125 A79 2.09479 -0.00001 -0.00007 0.00036 0.00029 2.09508 A80 2.09515 0.00006 -0.00002 0.00020 0.00018 2.09534 A81 2.09004 -0.00001 0.00003 -0.00022 -0.00019 2.08985 A82 2.09799 -0.00005 -0.00001 0.00003 0.00001 2.09800 A83 2.07848 -0.00002 -0.00001 0.00018 0.00017 2.07865 A84 2.10214 0.00007 0.00002 0.00018 0.00020 2.10234 A85 2.10255 -0.00005 -0.00001 -0.00037 -0.00038 2.10217 D1 1.18006 -0.00059 -0.00912 0.01555 0.00642 1.18648 D2 -1.96403 0.00073 -0.00210 0.03534 0.03325 -1.93078 D3 -0.85461 -0.00069 -0.00956 0.01643 0.00686 -0.84776 D4 2.28448 0.00063 -0.00255 0.03622 0.03368 2.31816 D5 -2.97853 -0.00047 -0.00915 0.01551 0.00635 -2.97218 D6 0.16057 0.00085 -0.00214 0.03530 0.03318 0.19374 D7 -2.97172 0.00067 -0.00744 0.02622 0.01883 -2.95289 D8 -0.22557 -0.00032 0.00110 -0.01813 -0.01704 -0.24261 D9 0.16726 0.00205 -0.00018 0.04686 0.04669 0.21396 D10 2.91342 0.00106 0.00837 0.00251 0.01082 2.92424 D11 -1.42680 -0.00068 0.01722 -0.06964 -0.05238 -1.47918 D12 2.72741 0.00029 0.01918 -0.06580 -0.04659 2.68081 D13 0.65226 0.00029 0.01942 -0.06515 -0.04569 0.60657 D14 2.10463 0.00006 0.00844 -0.02679 -0.01840 2.08623 D15 -0.02436 0.00102 0.01039 -0.02296 -0.01260 -0.03696 D16 -2.09950 0.00102 0.01063 -0.02231 -0.01171 -2.11121 D17 -1.77846 0.00011 0.03819 -0.09486 -0.05669 -1.83514 D18 1.37437 0.00162 0.04890 -0.08819 -0.03926 1.33511 D19 0.33687 -0.00077 0.03776 -0.10224 -0.06451 0.27237 D20 -2.79348 0.00074 0.04846 -0.09557 -0.04708 -2.84057 D21 2.42297 -0.00067 0.03579 -0.09832 -0.06255 2.36042 D22 -0.70739 0.00084 0.04650 -0.09165 -0.04512 -0.75252 D23 -1.06420 0.00141 -0.00330 0.02850 0.02521 -1.03899 D24 1.08909 0.00056 -0.00262 0.02878 0.02617 1.11526 D25 -3.13991 0.00060 -0.00260 0.02570 0.02311 -3.11680 D26 3.08207 0.00076 -0.00296 0.03100 0.02803 3.11010 D27 -1.04782 -0.00009 -0.00228 0.03128 0.02898 -1.01884 D28 1.00636 -0.00004 -0.00226 0.02819 0.02592 1.03228 D29 1.00474 0.00094 -0.00214 0.02691 0.02477 1.02951 D30 -3.12515 0.00009 -0.00146 0.02718 0.02573 -3.09942 D31 -1.07097 0.00014 -0.00144 0.02410 0.02266 -1.04830 D32 -2.97371 0.00029 -0.00506 0.00462 -0.00084 -2.97455 D33 -0.42096 0.00115 -0.01702 0.10675 0.09020 -0.33076 D34 0.17916 0.00181 0.00577 0.01127 0.01657 0.19573 D35 2.73191 0.00267 -0.00619 0.11339 0.10761 2.83952 D36 1.92278 0.00007 -0.00167 0.00853 0.00686 1.92964 D37 -0.21311 0.00020 -0.00230 0.01025 0.00795 -0.20516 D38 -2.27686 0.00021 -0.00254 0.00896 0.00642 -2.27043 D39 -3.08166 0.00048 0.00047 0.00641 0.00689 -3.07477 D40 -1.11351 -0.00058 -0.00008 -0.00200 -0.00219 -1.11569 D41 1.20627 0.00181 0.00038 0.01762 0.01809 1.22436 D42 -3.00514 0.00076 -0.00480 0.05030 0.04541 -2.95973 D43 -0.93181 0.00100 -0.00465 0.05181 0.04707 -0.88474 D44 1.17012 0.00091 -0.00469 0.05080 0.04602 1.21613 D45 0.74685 -0.00115 0.00732 -0.06303 -0.05561 0.69123 D46 2.82019 -0.00090 0.00748 -0.06153 -0.05396 2.76623 D47 -1.36108 -0.00100 0.00744 -0.06254 -0.05501 -1.41608 D48 -2.59518 -0.00062 -0.00606 -0.00626 -0.01235 -2.60753 D49 0.51189 0.00106 0.00102 0.03163 0.03268 0.54457 D50 1.59675 -0.00083 -0.00608 -0.00726 -0.01337 1.58338 D51 -1.57936 0.00086 0.00099 0.03064 0.03166 -1.54770 D52 -0.46390 -0.00097 -0.00599 -0.00913 -0.01515 -0.47905 D53 2.64318 0.00071 0.00108 0.02877 0.02988 2.67306 D54 2.87427 -0.00126 -0.00229 -0.02745 -0.02970 2.84456 D55 0.19952 -0.00085 -0.00822 -0.02575 -0.03392 0.16560 D56 -0.30327 0.00052 0.00508 0.01213 0.01715 -0.28612 D57 -2.97802 0.00093 -0.00085 0.01382 0.01294 -2.96508 D58 -1.93843 0.00023 0.00038 0.00587 0.00624 -1.93220 D59 2.16807 0.00001 0.00019 0.00649 0.00668 2.17475 D60 0.05491 -0.00026 0.00073 0.00006 0.00079 0.05570 D61 0.74207 0.00026 0.00670 0.00493 0.01163 0.75370 D62 -1.43461 0.00004 0.00651 0.00555 0.01207 -1.42254 D63 2.73541 -0.00023 0.00706 -0.00088 0.00618 2.74160 D64 -1.00464 0.00002 0.00099 -0.01279 -0.01179 -1.01644 D65 -2.93309 0.00020 0.00209 -0.02107 -0.01897 -2.95206 D66 0.97455 -0.00047 0.00021 -0.01234 -0.01212 0.96243 D67 1.17729 -0.00004 0.00103 -0.01217 -0.01115 1.16615 D68 -0.75115 0.00014 0.00212 -0.02045 -0.01832 -0.76948 D69 -3.12670 -0.00054 0.00024 -0.01172 -0.01147 -3.13817 D70 -3.00910 0.00018 0.00094 -0.00878 -0.00785 -3.01696 D71 1.34564 0.00036 0.00204 -0.01706 -0.01503 1.33061 D72 -1.02991 -0.00031 0.00016 -0.00833 -0.00817 -1.03809 D73 -1.00302 -0.00006 0.00156 -0.01882 -0.01727 -1.02028 D74 1.14458 -0.00023 0.00193 -0.01517 -0.01324 1.13135 D75 3.13428 -0.00021 0.00186 -0.01433 -0.01248 3.12180 D76 3.13040 0.00019 0.00134 -0.01380 -0.01246 3.11794 D77 -1.00518 0.00002 0.00171 -0.01015 -0.00843 -1.01362 D78 0.98451 0.00005 0.00164 -0.00931 -0.00767 0.97684 D79 1.07733 0.00023 0.00107 -0.01393 -0.01286 1.06447 D80 -3.05825 0.00006 0.00144 -0.01027 -0.00883 -3.06709 D81 -1.06856 0.00008 0.00137 -0.00944 -0.00807 -1.07663 D82 -0.53279 0.00059 0.00027 -0.00251 -0.00224 -0.53504 D83 2.65605 0.00059 -0.00008 -0.00220 -0.00228 2.65377 D84 -2.67503 -0.00028 -0.00078 -0.00908 -0.00986 -2.68489 D85 0.51382 -0.00028 -0.00113 -0.00877 -0.00990 0.50392 D86 1.60338 -0.00033 -0.00109 -0.00687 -0.00796 1.59542 D87 -1.49096 -0.00033 -0.00144 -0.00656 -0.00800 -1.49896 D88 -3.09287 0.00008 -0.00006 0.00248 0.00242 -3.09045 D89 0.08268 0.00004 -0.00047 0.00223 0.00176 0.08443 D90 0.00193 0.00008 0.00028 0.00217 0.00245 0.00438 D91 -3.10571 0.00003 -0.00012 0.00191 0.00179 -3.10392 D92 3.09097 -0.00008 0.00006 -0.00191 -0.00185 3.08912 D93 -0.04949 -0.00007 0.00011 -0.00204 -0.00193 -0.05142 D94 -0.00603 -0.00007 -0.00026 -0.00157 -0.00184 -0.00787 D95 3.13669 -0.00006 -0.00022 -0.00170 -0.00192 3.13477 D96 0.00355 -0.00004 -0.00015 -0.00098 -0.00113 0.00242 D97 -3.13098 -0.00007 -0.00027 -0.00201 -0.00227 -3.13325 D98 3.11159 0.00001 0.00025 -0.00071 -0.00046 3.11113 D99 -0.02294 -0.00002 0.00013 -0.00173 -0.00160 -0.02454 D100 0.00467 0.00001 0.00010 -0.00023 -0.00013 0.00454 D101 -3.14120 0.00001 0.00006 0.00044 0.00049 -3.14070 D102 -3.13806 0.00000 0.00006 -0.00011 -0.00005 -3.13810 D103 -0.00074 0.00000 0.00001 0.00056 0.00057 -0.00016 D104 -0.00499 -0.00001 -0.00002 -0.00087 -0.00088 -0.00587 D105 -3.13980 -0.00001 -0.00007 -0.00037 -0.00044 -3.14024 D106 3.12949 0.00001 0.00010 0.00016 0.00026 3.12975 D107 -0.00532 0.00002 0.00005 0.00065 0.00071 -0.00461 D108 0.00093 0.00003 0.00004 0.00146 0.00150 0.00243 D109 3.13574 0.00002 0.00009 0.00097 0.00106 3.13680 D110 -3.13637 0.00003 0.00009 0.00079 0.00088 -3.13549 D111 -0.00156 0.00002 0.00014 0.00030 0.00043 -0.00112 Item Value Threshold Converged? Maximum Force 0.006536 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.280717 0.001800 NO RMS Displacement 0.059618 0.001200 NO Predicted change in Energy=-8.623181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572897 -3.508379 -1.624148 2 6 0 0.644276 -3.096805 -0.823700 3 8 0 1.763249 -3.392402 -1.198673 4 7 0 0.384464 -2.430918 0.304509 5 6 0 1.409783 -1.758175 1.085569 6 6 0 2.102680 -2.729684 2.049959 7 8 0 1.887766 -2.733538 3.232280 8 6 0 0.762259 -0.612964 1.862478 9 8 0 0.167679 0.289601 0.964921 10 1 0 -0.554466 -2.070980 0.423055 11 7 0 3.002081 -3.559020 1.465464 12 6 0 3.563962 -4.650375 2.221697 13 1 0 2.914572 -3.667115 0.474243 14 6 0 -0.524359 4.974537 0.889716 15 6 0 -1.386830 3.986629 0.127617 16 8 0 -2.505971 4.274749 -0.211208 17 7 0 -0.803189 2.794378 -0.112228 18 6 0 -1.540829 1.605617 -0.493720 19 15 0 -1.484369 0.400393 0.900702 20 8 0 -2.005926 -0.917896 0.430051 21 8 0 -1.985058 1.032080 2.131347 22 6 0 -1.031207 0.990630 -1.806041 23 6 0 -1.054593 1.870956 -3.044455 24 6 0 -1.995771 2.874603 -3.250754 25 6 0 -0.124800 1.634007 -4.055005 26 6 0 -2.006031 3.607750 -4.427899 27 6 0 -0.135027 2.361364 -5.232703 28 6 0 -1.080820 3.355183 -5.426284 29 1 0 0.062724 2.620850 0.349812 30 1 0 -0.669725 -4.588104 -1.570661 31 1 0 2.154553 -1.354596 0.408330 32 1 0 0.047536 -1.005239 2.571878 33 1 0 1.523197 -0.090667 2.427666 34 1 0 4.383870 -5.077854 1.657365 35 1 0 3.941761 -4.277473 3.162972 36 1 0 0.531988 4.848111 0.678935 37 1 0 -0.015478 0.643220 -1.648642 38 1 0 -2.707836 3.113007 -2.484137 39 1 0 0.617779 0.866398 -3.915788 40 1 0 -2.740673 4.383751 -4.557791 41 1 0 0.596510 2.153773 -5.995088 42 1 0 -1.091789 3.927651 -6.337866 43 1 0 -1.623138 0.102022 -2.000719 44 1 0 -2.577303 1.895574 -0.591587 45 1 0 2.839868 -5.432529 2.434167 46 1 0 -0.404758 -3.245083 -2.662046 47 1 0 -1.484144 -3.043768 -1.273880 48 1 0 -0.681703 4.823380 1.952976 49 1 0 -0.828865 5.980952 0.637015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513810 0.000000 3 O 2.377406 1.216586 0.000000 4 N 2.407734 1.335576 2.255007 0.000000 5 C 3.786397 2.454229 2.830795 1.453932 0.000000 6 C 4.611306 3.243399 3.332870 2.467412 1.534270 7 O 5.499103 4.257840 4.481401 3.305047 2.405861 8 C 4.724683 3.660456 4.254163 2.423830 1.527868 9 O 4.655790 3.859281 4.558961 2.807911 2.398075 10 H 2.501499 2.010895 3.122172 1.012521 2.096437 11 N 4.725329 3.318608 2.942804 3.077718 2.433675 12 C 5.762662 4.495841 4.064972 4.325598 3.781017 13 H 4.073191 2.676594 2.049308 2.821070 2.506424 14 C 8.847696 8.333550 8.921893 7.483929 7.007758 15 C 7.739917 7.430036 8.132167 6.659857 6.460766 16 O 8.143111 8.039838 8.830998 7.320283 7.308278 17 N 6.485652 6.107976 6.785515 5.374747 5.201702 18 C 5.326136 5.195801 6.032751 4.542856 4.745036 19 P 4.741745 4.442418 5.416613 3.444460 3.615205 20 O 3.603319 3.652821 4.794017 2.831777 3.578106 21 O 6.059184 5.717813 6.686918 4.576497 4.517092 22 C 4.525949 4.525412 5.233435 4.262105 4.677154 23 C 5.584492 5.700575 6.249006 5.638490 6.025018 24 C 6.738908 6.965497 7.590561 6.815715 7.201676 25 C 5.705611 5.780432 6.081788 5.982335 6.347232 26 C 7.781657 8.060114 8.581229 8.035899 8.417795 27 C 6.904150 7.059619 7.278919 7.341427 7.699195 28 C 7.862743 8.110973 8.455254 8.274541 8.646027 29 H 6.470548 5.865740 6.438074 5.062206 4.640234 30 H 1.085376 2.123328 2.736319 3.046478 4.403228 31 H 4.026007 2.614216 2.624544 2.074238 1.084533 32 H 4.925168 4.032455 4.781137 2.699452 2.152149 33 H 5.700137 4.514504 4.910134 3.358762 2.143518 34 H 6.148262 4.905589 4.226744 4.983145 4.493596 35 H 6.624965 5.306688 4.955121 4.922899 4.131995 36 H 8.738186 8.086545 8.540929 7.290146 6.676743 37 H 4.188925 3.886334 4.433124 3.664025 3.908194 38 H 7.010014 7.249515 7.997709 6.933540 7.309309 39 H 5.080157 5.026796 5.179979 5.360749 5.703440 40 H 8.694322 9.019979 9.593620 8.935780 9.316494 41 H 7.247938 7.369811 7.424752 7.794183 8.130219 42 H 8.819464 9.097414 9.388595 9.312995 9.679560 43 H 3.778864 4.093780 4.931723 3.969929 4.710003 44 H 5.855470 5.946116 6.868161 5.319172 5.662119 45 H 5.640854 4.570550 4.303342 4.424265 4.167101 46 H 1.083895 2.121786 2.619812 3.175875 4.421321 47 H 1.081167 2.176155 3.266920 2.521626 3.948996 48 H 9.067848 8.496909 9.132894 7.515251 6.960142 49 H 9.758370 9.311793 9.896897 8.505427 8.068881 6 7 8 9 10 6 C 0.000000 7 O 1.201701 0.000000 8 C 2.512445 2.764047 0.000000 9 O 3.746681 4.151986 1.404906 0.000000 10 H 3.184515 3.780903 2.435470 2.527341 0.000000 11 N 1.355859 2.246054 3.722051 4.805857 3.993733 12 C 2.419481 2.739557 4.927399 6.125160 5.181683 13 H 2.005200 3.087501 3.985911 4.841672 3.818965 14 C 8.222075 8.409541 5.815653 4.736370 7.061018 15 C 7.809030 8.094601 5.365127 4.097023 6.121661 16 O 8.684160 8.959834 6.234681 4.940960 6.669253 17 N 6.605633 6.998916 4.237933 2.894260 4.901030 18 C 6.208084 6.668329 3.972152 2.603561 3.915451 19 P 4.897459 5.160337 2.645609 1.657004 2.683384 20 O 4.773607 5.129316 3.131722 2.543362 1.853750 21 O 5.555816 5.512776 3.213442 2.558535 3.820187 22 C 6.207312 6.911911 4.387034 3.099516 3.817015 23 C 7.555615 8.322034 5.792133 4.479925 5.273766 24 C 8.735153 9.410783 6.776061 5.397654 6.327165 25 C 7.827775 8.731002 6.391586 5.205058 5.827913 26 C 9.950238 10.679510 8.065154 6.694597 7.608335 27 C 9.163147 10.084922 7.745537 6.541740 7.197860 28 C 10.151577 10.993442 8.501129 7.197503 7.995941 29 H 5.973286 6.348927 3.638003 2.413317 4.732817 30 H 4.924312 5.748775 5.444149 5.560793 3.213114 31 H 2.142080 3.153942 2.145472 2.638342 2.802179 32 H 2.733080 2.609520 1.080721 2.067210 2.472984 33 H 2.728164 2.786590 1.082246 2.030186 3.500969 34 H 3.297250 3.769178 5.752684 6.860417 5.912020 35 H 2.648899 2.570493 5.022862 6.319280 5.708924 36 H 7.859375 8.114131 5.592598 4.581979 7.008543 37 H 5.435323 6.232835 3.809310 2.643729 3.456778 38 H 8.822479 9.379716 6.694587 5.304357 6.321589 39 H 7.122280 8.103535 5.966385 4.935241 5.369162 40 H 10.849949 11.522303 8.857627 7.464645 8.441083 41 H 9.530976 10.521287 8.332086 7.218085 7.769546 42 H 11.174989 12.034820 9.555121 8.255445 9.054411 43 H 6.189368 6.910220 4.596262 3.469471 3.426176 44 H 7.090347 7.482478 4.844366 3.540733 4.566718 45 H 2.827796 2.971200 5.279345 6.483984 5.183251 46 H 5.362450 6.345110 5.362956 5.096720 3.304357 47 H 4.900190 5.636621 4.559812 4.341900 2.165689 48 H 8.050526 8.083675 5.625572 4.717293 7.063217 49 H 9.298686 9.489880 6.892980 5.787236 8.059446 11 12 13 14 15 11 N 0.000000 12 C 1.441754 0.000000 13 H 1.000930 2.107630 0.000000 14 C 9.251424 10.541701 9.310049 0.000000 15 C 8.831149 10.173168 8.786468 1.516777 0.000000 16 O 9.722026 11.064400 9.639778 2.372450 1.204280 17 N 7.571978 8.941116 7.477739 2.415519 1.348935 18 C 7.151917 8.518792 6.970600 3.781101 2.465561 19 P 6.010336 7.262295 6.006428 4.673814 3.669914 20 O 5.755671 6.940104 5.636618 6.093200 4.952687 21 O 6.811252 7.942926 6.988190 4.383863 3.619692 22 C 6.904308 8.316200 6.516399 4.836891 3.583506 23 C 8.141290 9.570327 7.668490 5.038954 3.827335 24 C 9.413434 10.838987 8.987833 4.870140 3.608435 25 C 8.198811 9.617558 7.606166 5.980723 4.962044 26 C 10.543979 11.976584 10.058180 5.686869 4.612991 27 C 9.474060 10.881869 8.843745 6.668152 5.739471 28 C 10.581705 12.006439 10.004601 6.543991 5.598052 29 H 6.933635 8.284524 6.905579 2.485156 2.003979 30 H 4.874344 5.684185 4.228125 9.875154 8.770657 31 H 2.587531 4.017075 2.435100 6.889574 6.414740 32 H 4.058976 5.076898 4.439094 6.238145 5.740259 33 H 3.891324 4.999809 4.306132 5.675743 5.512061 34 H 2.062286 1.083263 2.355589 11.212964 10.853846 35 H 2.068988 1.080642 2.942265 10.522054 10.290902 36 H 8.797718 10.089312 8.844642 1.084565 2.174389 37 H 6.038389 7.470881 5.627684 5.046040 4.026672 38 H 9.629041 11.034057 9.291584 4.428967 3.054428 39 H 7.363904 8.762619 6.715680 6.424496 5.486659 40 H 11.504192 12.935428 11.050774 5.910702 4.893224 41 H 9.699619 11.073291 9.006020 7.524199 6.691825 42 H 11.562957 12.981706 10.960668 7.325018 6.472481 43 H 6.841806 8.204882 6.397081 5.770903 4.435744 44 H 8.069299 9.406336 7.889245 3.986082 2.511373 45 H 2.115357 1.086839 2.638858 11.045830 10.578549 46 H 5.361105 6.447986 4.586106 8.954968 7.813088 47 H 5.281639 6.346938 4.774223 8.360356 7.169390 48 H 9.169109 10.385081 9.338541 1.085416 2.128213 49 H 10.313755 11.611772 10.350121 1.081413 2.132636 16 17 18 19 20 16 O 0.000000 17 N 2.258487 0.000000 18 C 2.852293 1.450104 0.000000 19 P 4.158203 2.687229 1.843955 0.000000 20 O 5.255932 3.939748 2.727231 1.493793 0.000000 21 O 4.034082 3.088064 2.723465 1.471124 2.587904 22 C 3.937494 2.484854 1.536265 2.807168 3.097201 23 C 3.988986 3.084456 2.610187 4.232201 4.555757 24 C 3.385196 3.358427 3.068962 4.859818 5.285023 25 C 5.236246 4.165593 3.832583 5.284815 5.492410 26 C 4.298292 4.553397 4.438773 6.241255 6.639363 27 C 5.873485 5.182007 5.000538 6.579117 6.805922 28 C 5.483947 5.350773 5.253835 6.994598 7.308330 29 H 3.106174 0.996694 2.076927 2.761777 4.099814 30 H 9.152599 7.526345 6.346716 5.626400 4.388474 31 H 7.334429 5.121836 4.820001 4.069911 4.183392 32 H 6.491860 4.729191 4.328669 2.667464 2.968461 33 H 6.500361 4.492951 4.560716 3.408549 4.138777 34 H 11.765740 9.592136 9.186839 8.063495 7.722762 35 H 11.229374 9.124284 8.834079 7.512868 7.357350 36 H 3.217186 2.574191 4.023115 4.888464 6.304743 37 H 4.632145 2.758357 2.141669 2.952247 3.274130 38 H 2.560586 3.058620 2.756064 4.506915 5.023280 39 H 5.924406 4.494811 4.112977 5.275866 5.380877 40 H 4.354279 5.103232 5.066983 6.873179 7.316138 41 H 6.897622 6.080919 5.927372 7.413253 7.582231 42 H 6.297327 6.334522 6.304564 8.061795 8.373749 43 H 4.625299 3.389320 2.130403 2.920022 2.663719 44 H 2.410447 2.045756 1.080709 2.378444 3.047265 45 H 11.393298 9.350828 8.791958 7.421153 6.919546 46 H 8.183494 6.567755 5.433377 5.210396 4.188149 47 H 7.465527 5.991418 4.714727 4.073211 2.773981 48 H 2.883165 2.897702 4.132604 4.616749 6.085648 49 H 2.538364 3.273573 4.574823 5.625110 7.001600 21 22 23 24 25 21 O 0.000000 22 C 4.051491 0.000000 23 C 5.325261 1.519602 0.000000 24 C 5.688762 2.562603 1.391288 0.000000 25 C 6.487976 2.508655 1.393510 2.384624 0.000000 26 C 7.046859 3.830632 2.415700 1.386824 2.752043 27 C 7.708362 3.797902 2.423743 2.766569 1.384241 28 C 7.958156 4.324319 2.806551 2.408532 2.399339 29 H 3.145071 2.915820 3.651272 4.155222 4.517902 30 H 6.857217 5.595386 6.636237 7.763575 6.721873 31 H 5.079507 4.533497 5.711789 6.964210 5.835115 32 H 2.911387 4.930858 6.405497 7.289124 7.135188 33 H 3.695431 5.061467 6.359014 7.308926 6.907635 34 H 8.838506 8.839951 9.998497 11.315079 9.899917 35 H 8.023889 8.784897 10.064735 11.293466 10.177511 36 H 4.796574 4.847561 5.024373 5.072155 5.759516 37 H 4.280044 1.084975 2.129645 3.386353 2.604649 38 H 5.114231 2.788438 2.142396 1.073114 3.365582 39 H 6.585594 2.680600 2.136629 3.362410 1.077047 40 H 7.519922 4.691234 3.383370 2.130904 3.828404 41 H 8.600095 4.642249 3.392987 3.843291 2.134096 42 H 8.994990 5.400667 3.883032 3.384724 3.377473 43 H 4.250878 1.085314 2.131140 3.064090 2.968516 44 H 2.917319 2.164310 2.887181 2.892723 4.251877 45 H 8.072346 8.615193 9.925876 11.167371 10.041641 46 H 6.615745 4.366514 5.171303 6.350469 5.081755 47 H 5.334700 4.094474 5.241562 6.260744 5.609284 48 H 4.013042 5.379808 5.816371 5.709931 6.824813 49 H 5.297277 5.559926 5.522340 5.111343 6.434803 26 27 28 29 30 26 C 0.000000 27 C 2.387853 0.000000 28 C 1.384406 1.385524 0.000000 29 H 5.299079 5.592040 5.933821 0.000000 30 H 8.781887 7.873471 8.839154 7.496247 0.000000 31 H 8.082355 7.132446 8.166541 4.492589 4.727423 32 H 8.630973 8.501696 9.179166 4.252803 5.523768 33 H 8.551754 8.212393 8.963220 3.715209 6.404878 34 H 12.381478 11.101145 12.294594 8.924799 6.016547 35 H 12.456898 11.453459 12.540299 8.399266 6.615858 36 H 5.836076 6.447967 6.488735 2.299831 9.774812 37 H 4.524932 3.976405 4.770773 2.812642 5.272653 38 H 2.124973 3.839131 3.370766 3.993681 8.018444 39 H 3.829053 2.129766 3.370592 4.645593 6.075267 40 H 1.076452 3.366742 2.137135 5.920424 9.680183 41 H 3.367989 1.076787 2.140177 6.384422 8.162831 42 H 2.141530 2.142437 1.076486 6.911271 9.768443 43 H 4.281114 4.214833 4.755172 3.835573 4.805333 44 H 4.239715 5.265133 5.267278 2.895169 6.829020 45 H 12.340880 11.330298 12.425070 8.770061 5.391563 46 H 7.255593 6.173595 7.187600 6.610522 1.750724 47 H 7.379898 6.834314 7.638830 6.092379 1.770968 48 H 6.629266 7.615402 7.534479 2.824083 10.049487 49 H 5.715869 6.930831 6.612242 3.488223 10.798338 31 32 33 34 35 31 H 0.000000 32 H 3.040151 0.000000 33 H 2.464518 1.742072 0.000000 34 H 4.515815 6.018830 5.800763 0.000000 35 H 4.396064 5.120732 4.890755 1.761511 0.000000 36 H 6.417128 6.170871 5.332174 10.692011 10.053522 37 H 3.596032 4.531466 4.418415 7.938176 7.938804 38 H 7.208930 7.079217 7.231249 11.598902 11.433555 39 H 5.098282 6.776283 6.478823 8.976503 9.360401 40 H 9.030738 9.362025 9.327250 13.375696 13.389620 41 H 7.465917 9.147330 8.765788 11.189306 11.679971 42 H 9.162535 10.247684 9.990975 13.228972 13.525037 43 H 4.711286 4.992577 5.435728 8.734807 8.764234 44 H 5.826998 5.031104 5.465815 10.106652 9.731466 45 H 4.604694 5.236122 5.501741 1.764414 1.754844 46 H 4.421676 5.710992 6.290669 6.704277 7.340906 47 H 4.350087 4.614271 5.609487 6.867554 7.116750 48 H 6.971203 5.906575 5.406918 11.125729 10.279399 49 H 7.922333 7.301962 6.753012 12.268289 11.592007 36 37 38 39 40 36 H 0.000000 37 H 4.837194 0.000000 38 H 4.848924 3.747891 0.000000 39 H 6.080533 2.364482 4.261055 0.000000 40 H 6.192676 5.466389 2.432264 4.905420 0.000000 41 H 7.197653 4.641971 4.915852 2.445665 4.263263 42 H 7.260813 5.825355 4.257520 4.261498 2.468909 43 H 5.860928 1.732462 3.236710 3.045237 5.110841 44 H 4.472069 3.041168 2.254091 4.724200 4.684921 45 H 10.681700 7.857293 11.313395 9.216077 13.281162 46 H 8.805648 4.037007 6.764697 4.418340 8.200576 47 H 8.376159 3.986391 6.392810 5.165962 8.217724 48 H 1.759784 5.557809 5.169000 7.196440 6.842712 49 H 1.771160 5.863208 4.636510 6.998533 5.761256 41 42 43 44 45 41 H 0.000000 42 H 2.472750 0.000000 43 H 5.009142 5.807634 0.000000 44 H 6.271968 6.273421 2.472430 0.000000 45 H 11.560146 13.417133 8.379612 9.602188 0.000000 46 H 6.423345 8.088992 3.622833 5.952571 6.425255 47 H 7.323481 8.625462 3.231658 5.104666 6.176801 48 H 8.481294 8.349166 6.229705 4.317424 10.854339 49 H 7.788696 7.275586 6.492328 4.610511 12.122578 46 47 48 49 46 H 0.000000 47 H 1.769917 0.000000 48 H 9.299205 8.540991 0.000000 49 H 9.807313 9.248053 1.758802 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166413 2.641543 1.919367 2 6 0 -2.706632 1.982922 0.667966 3 8 0 -3.202264 2.650060 -0.220492 4 7 0 -2.619512 0.650412 0.643719 5 6 0 -2.869630 -0.141805 -0.549492 6 6 0 -4.366238 -0.432462 -0.721732 7 8 0 -4.848335 -1.509171 -0.492894 8 6 0 -2.085382 -1.448786 -0.443952 9 8 0 -0.713651 -1.168229 -0.328189 10 1 0 -2.022246 0.213573 1.334837 11 7 0 -5.093980 0.613089 -1.186025 12 6 0 -6.533527 0.533762 -1.194128 13 1 0 -4.671315 1.515150 -1.088554 14 6 0 3.272885 -3.294147 -1.749878 15 6 0 3.202198 -2.349556 -0.565242 16 8 0 4.032569 -2.386437 0.306201 17 7 0 2.150069 -1.505457 -0.577444 18 6 0 1.690793 -0.783561 0.593339 19 15 0 0.057287 -1.467062 1.107783 20 8 0 -0.546568 -0.569714 2.138095 21 8 0 0.163956 -2.919169 1.318055 22 6 0 1.632664 0.734590 0.365415 23 6 0 2.923664 1.430301 -0.032700 24 6 0 4.182012 0.994847 0.370567 25 6 0 2.852101 2.594799 -0.794732 26 6 0 5.323077 1.704003 0.026550 27 6 0 3.988872 3.306997 -1.136271 28 6 0 5.235265 2.863846 -0.724206 29 1 0 1.450996 -1.674254 -1.267518 30 1 0 -3.001059 3.052194 2.478627 31 1 0 -2.524320 0.413458 -1.414741 32 1 0 -2.449046 -2.031704 0.390262 33 1 0 -2.246030 -2.034155 -1.339939 34 1 0 -6.924054 1.369847 -1.761497 35 1 0 -6.839333 -0.387223 -1.669582 36 1 0 2.856461 -2.857368 -2.651041 37 1 0 0.883211 0.937768 -0.392352 38 1 0 4.284987 0.084363 0.929127 39 1 0 1.889552 2.948369 -1.124152 40 1 0 6.284624 1.340018 0.345439 41 1 0 3.900362 4.203804 -1.725657 42 1 0 6.123806 3.410378 -0.989949 43 1 0 1.262213 1.187207 1.279642 44 1 0 2.374957 -1.017572 1.396514 45 1 0 -6.962405 0.557338 -0.195766 46 1 0 -1.531095 3.468436 1.623653 47 1 0 -1.608494 1.960191 2.546589 48 1 0 2.709211 -4.190711 -1.512027 49 1 0 4.303754 -3.571964 -1.921864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2844994 0.1073240 0.0884422 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2657.6465158991 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74008718 A.U. after 12 cycles Convg = 0.6857D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215158 -0.000215572 -0.001016260 2 6 -0.000393240 -0.000642612 -0.002386938 3 8 0.000023980 0.000112737 0.001560209 4 7 -0.001182989 0.000492993 0.002025737 5 6 -0.000853696 0.000329362 0.000650369 6 6 0.002568662 -0.001822045 -0.005175655 7 8 -0.000606546 0.001362546 0.002924493 8 6 0.000914913 0.000477842 -0.000565916 9 8 0.000098309 -0.001630757 0.001826599 10 1 0.000984299 -0.001058314 -0.000893892 11 7 -0.004917335 -0.000027555 -0.000111857 12 6 0.002120429 0.000362636 0.000352564 13 1 0.000937503 0.001358173 0.000349357 14 6 0.000520099 0.000154104 -0.000713157 15 6 -0.000557899 -0.001154251 0.001852151 16 8 -0.000486094 0.000741745 -0.001121471 17 7 0.003513042 0.004814960 0.000617584 18 6 -0.001952618 -0.004000724 -0.001702600 19 15 -0.005300640 0.000018690 -0.002280903 20 8 0.003632895 0.001242558 0.001647844 21 8 0.001557117 -0.000467603 0.000841381 22 6 -0.000087650 0.000811732 0.000396302 23 6 0.000694991 -0.000011549 0.000008919 24 6 -0.000129041 0.000169385 0.000292396 25 6 -0.000119902 -0.000053766 0.000359530 26 6 -0.000046918 -0.000005467 -0.000024872 27 6 -0.000119828 0.000130192 -0.000293435 28 6 0.000134362 0.000031018 -0.000125638 29 1 -0.000750197 -0.000287220 -0.000523773 30 1 -0.000138681 0.000063242 -0.000027609 31 1 0.000057466 -0.000251059 0.000195922 32 1 -0.000455015 0.000369094 -0.000065797 33 1 -0.000066384 0.000156631 0.000041244 34 1 0.000068512 -0.000369688 0.000196851 35 1 0.000314193 -0.000778284 0.000056734 36 1 0.000052416 0.000232676 0.000177100 37 1 -0.000007916 0.000228842 -0.000474624 38 1 0.000131531 -0.000053067 -0.000024781 39 1 -0.000041528 0.000049583 0.000036290 40 1 0.000048650 -0.000005187 -0.000049383 41 1 -0.000003221 0.000058179 -0.000028257 42 1 0.000008480 -0.000010475 -0.000027252 43 1 -0.000462935 0.000205708 0.000796639 44 1 0.000215606 -0.000434512 0.000084869 45 1 -0.000437916 0.000108682 -0.000127426 46 1 0.000182888 -0.000236007 0.000322666 47 1 0.000330518 0.000175435 0.000463547 48 1 -0.000151931 -0.000596363 -0.000032641 49 1 -0.000055896 -0.000146664 -0.000283162 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300640 RMS 0.001261390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004134184 RMS 0.000831555 Search for a local minimum. Step number 16 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 9.19D-01 RLast= 2.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00247 0.00328 0.00355 0.00446 Eigenvalues --- 0.00604 0.00636 0.01012 0.01060 0.01188 Eigenvalues --- 0.01289 0.01429 0.01711 0.01913 0.01961 Eigenvalues --- 0.01981 0.01999 0.02019 0.02051 0.02145 Eigenvalues --- 0.02152 0.02205 0.02400 0.02560 0.02802 Eigenvalues --- 0.03289 0.03498 0.03691 0.04130 0.04282 Eigenvalues --- 0.04879 0.05077 0.05246 0.05285 0.05329 Eigenvalues --- 0.05521 0.05969 0.06661 0.06845 0.07026 Eigenvalues --- 0.07139 0.07332 0.07420 0.07497 0.07714 Eigenvalues --- 0.07769 0.09527 0.10059 0.11365 0.12480 Eigenvalues --- 0.13766 0.14579 0.14940 0.15025 0.15340 Eigenvalues --- 0.15567 0.15965 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16041 0.16077 0.16201 0.16720 0.16861 Eigenvalues --- 0.17765 0.19041 0.19258 0.19819 0.20172 Eigenvalues --- 0.21994 0.22002 0.22195 0.22366 0.22728 Eigenvalues --- 0.23446 0.23547 0.24609 0.24801 0.24964 Eigenvalues --- 0.25070 0.25123 0.25353 0.25658 0.26052 Eigenvalues --- 0.26609 0.27965 0.29066 0.29223 0.29450 Eigenvalues --- 0.30101 0.30293 0.32667 0.32689 0.33135 Eigenvalues --- 0.33670 0.33879 0.34799 0.34867 0.34879 Eigenvalues --- 0.34964 0.35287 0.35456 0.39267 0.40232 Eigenvalues --- 0.40958 0.41987 0.42918 0.44754 0.45871 Eigenvalues --- 0.46446 0.46996 0.49583 0.50043 0.50047 Eigenvalues --- 0.50055 0.50058 0.50062 0.50066 0.50073 Eigenvalues --- 0.50085 0.50469 0.50661 0.51873 0.53253 Eigenvalues --- 0.55891 0.56614 0.57165 0.59048 0.59271 Eigenvalues --- 0.74802 0.87110 0.88654 0.89634 0.94004 Eigenvalues --- 1.354731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02170950D-03. Quartic linear search produced a step of -0.02345. Iteration 1 RMS(Cart)= 0.04433936 RMS(Int)= 0.00084696 Iteration 2 RMS(Cart)= 0.00133395 RMS(Int)= 0.00013317 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00013317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86069 -0.00028 -0.00002 -0.00018 -0.00020 2.86048 R2 2.05106 -0.00005 -0.00001 -0.00010 -0.00011 2.05095 R3 2.04826 -0.00034 0.00002 -0.00068 -0.00066 2.04760 R4 2.04311 -0.00005 0.00000 0.00001 0.00001 2.04312 R5 2.29902 -0.00049 0.00001 -0.00097 -0.00096 2.29805 R6 2.52387 0.00133 -0.00005 0.00328 0.00323 2.52711 R7 2.74753 0.00056 0.00001 0.00027 0.00029 2.74782 R8 1.91339 -0.00139 0.00001 -0.00301 -0.00299 1.91039 R9 2.89935 -0.00107 0.00004 -0.00535 -0.00531 2.89404 R10 2.88725 0.00079 0.00008 0.00005 0.00013 2.88739 R11 2.04947 -0.00018 -0.00001 0.00030 0.00029 2.04976 R12 2.27089 0.00298 -0.00007 0.00476 0.00468 2.27557 R13 2.56220 -0.00198 0.00037 -0.01320 -0.01284 2.54937 R14 2.65489 -0.00091 0.00005 -0.00369 -0.00364 2.65125 R15 2.04227 0.00012 -0.00003 0.00134 0.00132 2.04358 R16 2.04515 0.00005 0.00004 -0.00066 -0.00063 2.04452 R17 3.13128 -0.00010 -0.00003 0.00263 0.00260 3.13388 R18 2.72452 0.00157 0.00027 -0.00264 -0.00238 2.72214 R19 1.89148 -0.00057 0.00014 -0.00541 -0.00527 1.88621 R20 2.04707 0.00010 0.00001 0.00006 0.00007 2.04714 R21 2.04212 -0.00011 0.00002 -0.00089 -0.00087 2.04124 R22 2.05383 0.00019 -0.00003 0.00141 0.00138 2.05521 R23 2.86629 -0.00045 0.00000 -0.00092 -0.00092 2.86538 R24 2.04953 -0.00001 0.00001 -0.00033 -0.00032 2.04921 R25 2.05114 0.00007 0.00001 0.00005 0.00005 2.05119 R26 2.04357 -0.00005 0.00000 0.00020 0.00020 2.04377 R27 2.27576 0.00094 -0.00002 0.00151 0.00149 2.27725 R28 2.54912 -0.00041 0.00002 -0.00225 -0.00223 2.54689 R29 2.74030 0.00413 0.00008 0.00299 0.00307 2.74337 R30 1.88348 -0.00084 0.00002 -0.00183 -0.00181 1.88167 R31 3.48457 0.00116 0.00010 0.00103 0.00114 3.48570 R32 2.90312 -0.00134 0.00001 -0.00606 -0.00605 2.89707 R33 2.04224 -0.00033 0.00001 -0.00057 -0.00057 2.04168 R34 2.82286 -0.00288 0.00002 -0.00465 -0.00463 2.81823 R35 2.78002 -0.00003 0.00001 -0.00092 -0.00091 2.77911 R36 2.87163 0.00006 0.00000 -0.00068 -0.00068 2.87095 R37 2.05031 -0.00015 0.00000 -0.00006 -0.00006 2.05024 R38 2.05095 -0.00006 0.00000 0.00017 0.00017 2.05112 R39 2.62915 0.00010 -0.00001 0.00009 0.00008 2.62923 R40 2.63335 -0.00017 0.00001 -0.00059 -0.00059 2.63277 R41 2.62072 0.00020 0.00000 0.00026 0.00025 2.62097 R42 2.02789 -0.00012 -0.00002 0.00055 0.00053 2.02843 R43 2.61584 0.00037 0.00001 0.00050 0.00050 2.61634 R44 2.03532 -0.00006 -0.00001 0.00036 0.00035 2.03568 R45 2.61615 0.00009 0.00000 0.00040 0.00040 2.61655 R46 2.03420 -0.00003 -0.00001 0.00035 0.00034 2.03454 R47 2.61826 -0.00011 0.00000 -0.00010 -0.00010 2.61816 R48 2.03483 0.00001 -0.00001 0.00041 0.00040 2.03523 R49 2.03426 0.00002 -0.00001 0.00044 0.00043 2.03469 A1 1.89245 0.00035 0.00000 0.00133 0.00132 1.89377 A2 1.89184 -0.00007 0.00002 -0.00030 -0.00027 1.89156 A3 1.97093 -0.00086 0.00004 -0.00556 -0.00552 1.96541 A4 1.87830 -0.00003 0.00000 0.00057 0.00056 1.87886 A5 1.91382 0.00016 -0.00002 0.00015 0.00013 1.91395 A6 1.91408 0.00048 -0.00005 0.00404 0.00399 1.91807 A7 2.10656 0.00075 -0.00005 0.00511 0.00496 2.11152 A8 2.01065 0.00153 -0.00003 0.00584 0.00572 2.01637 A9 2.16570 -0.00229 0.00009 -0.01154 -0.01154 2.15416 A10 2.14994 -0.00294 -0.00001 -0.01311 -0.01313 2.13681 A11 2.04489 0.00076 0.00007 0.00460 0.00466 2.04955 A12 2.01149 0.00205 0.00022 0.00532 0.00553 2.01702 A13 1.94245 -0.00158 -0.00005 -0.00609 -0.00617 1.93628 A14 1.89770 0.00243 0.00014 0.01201 0.01214 1.90984 A15 1.89758 -0.00050 -0.00005 -0.00011 -0.00022 1.89737 A16 1.92452 0.00001 0.00006 0.00087 0.00095 1.92547 A17 1.89442 0.00001 -0.00008 -0.00780 -0.00789 1.88653 A18 1.90672 -0.00038 -0.00003 0.00115 0.00110 1.90782 A19 2.14087 -0.00058 0.00004 -0.00438 -0.00434 2.13653 A20 1.99975 -0.00126 -0.00018 0.00142 0.00124 2.00099 A21 2.14219 0.00184 0.00015 0.00286 0.00301 2.14520 A22 1.91350 0.00138 0.00002 0.00470 0.00472 1.91822 A23 1.91984 0.00000 0.00004 -0.00016 -0.00013 1.91971 A24 1.90636 -0.00013 0.00003 -0.00167 -0.00163 1.90473 A25 1.95267 -0.00090 -0.00005 0.00062 0.00057 1.95325 A26 1.89776 -0.00045 -0.00006 -0.00233 -0.00240 1.89536 A27 1.87273 0.00007 0.00003 -0.00142 -0.00139 1.87134 A28 2.08250 -0.00133 0.00003 -0.00357 -0.00354 2.07896 A29 2.08911 0.00193 -0.00011 0.01374 0.01251 2.10161 A30 2.02080 -0.00117 -0.00078 0.01861 0.01670 2.03750 A31 2.06208 -0.00026 -0.00022 0.00766 0.00621 2.06829 A32 1.89699 0.00052 -0.00004 0.00377 0.00373 1.90071 A33 1.90913 0.00129 0.00007 0.00606 0.00613 1.91526 A34 1.96888 -0.00100 0.00003 -0.00644 -0.00640 1.96248 A35 1.90216 -0.00058 -0.00005 -0.00061 -0.00068 1.90148 A36 1.89876 -0.00004 0.00002 -0.00238 -0.00236 1.89640 A37 1.88702 -0.00021 -0.00004 -0.00037 -0.00040 1.88662 A38 1.96087 0.00061 0.00001 0.00209 0.00210 1.96297 A39 1.89553 -0.00083 -0.00004 -0.00378 -0.00382 1.89171 A40 1.90565 -0.00032 0.00009 -0.00349 -0.00340 1.90225 A41 1.89161 0.00006 0.00000 0.00027 0.00027 1.89188 A42 1.91487 -0.00006 0.00000 0.00049 0.00049 1.91536 A43 1.89409 0.00054 -0.00006 0.00455 0.00448 1.89857 A44 2.11059 0.00009 -0.00005 0.00066 0.00061 2.11120 A45 2.00312 -0.00054 -0.00001 -0.00028 -0.00029 2.00283 A46 2.16943 0.00045 0.00005 -0.00034 -0.00028 2.16914 A47 2.15465 -0.00042 0.00004 -0.00120 -0.00118 2.15347 A48 2.03460 0.00071 -0.00010 0.00670 0.00659 2.04119 A49 2.00553 -0.00032 0.00002 -0.00234 -0.00233 2.00320 A50 1.89789 0.00059 0.00015 -0.00089 -0.00074 1.89715 A51 1.96509 -0.00097 -0.00008 -0.00032 -0.00040 1.96469 A52 1.86684 0.00018 0.00000 -0.00138 -0.00138 1.86546 A53 1.95430 0.00070 -0.00004 0.00461 0.00458 1.95888 A54 1.84753 -0.00042 0.00005 -0.00220 -0.00216 1.84537 A55 1.92644 -0.00005 -0.00007 -0.00021 -0.00028 1.92616 A56 1.67452 0.00302 0.00026 0.00133 0.00160 1.67612 A57 1.87686 -0.00333 -0.00030 -0.01140 -0.01170 1.86516 A58 1.91306 -0.00170 -0.00014 -0.00588 -0.00603 1.90702 A59 1.90484 0.00165 0.00017 0.00469 0.00484 1.90968 A60 1.91933 0.00079 0.00017 0.00301 0.00316 1.92249 A61 2.12196 0.00012 -0.00010 0.00656 0.00637 2.12833 A62 2.04783 -0.00016 0.00005 -0.00341 -0.00336 2.04447 A63 1.89106 0.00065 -0.00016 0.00696 0.00681 1.89786 A64 1.87555 -0.00091 0.00006 -0.00645 -0.00638 1.86917 A65 1.89455 -0.00054 0.00000 -0.00145 -0.00144 1.89311 A66 1.89625 0.00083 0.00002 0.00301 0.00302 1.89927 A67 1.84881 0.00017 0.00003 0.00182 0.00185 1.85067 A68 2.15215 -0.00012 0.00003 -0.00153 -0.00151 2.15064 A69 2.07399 0.00017 -0.00001 0.00106 0.00105 2.07503 A70 2.05613 -0.00005 -0.00002 0.00063 0.00061 2.05674 A71 2.10857 -0.00002 0.00001 -0.00056 -0.00055 2.10802 A72 2.09811 -0.00007 -0.00002 -0.00022 -0.00023 2.09787 A73 2.07604 0.00009 0.00001 0.00080 0.00080 2.07684 A74 2.12081 0.00007 0.00001 -0.00022 -0.00021 2.12060 A75 2.07999 -0.00007 0.00000 0.00006 0.00005 2.08005 A76 2.08238 0.00001 -0.00001 0.00016 0.00016 2.08253 A77 2.10684 0.00006 0.00000 0.00021 0.00021 2.10705 A78 2.08125 0.00003 0.00000 -0.00007 -0.00007 2.08118 A79 2.09508 -0.00010 -0.00001 -0.00013 -0.00014 2.09494 A80 2.09534 0.00001 0.00000 0.00003 0.00002 2.09536 A81 2.08985 0.00006 0.00000 0.00007 0.00008 2.08992 A82 2.09800 -0.00006 0.00000 -0.00010 -0.00010 2.09790 A83 2.07865 -0.00007 0.00000 -0.00011 -0.00012 2.07853 A84 2.10234 0.00006 0.00000 0.00034 0.00033 2.10267 A85 2.10217 0.00002 0.00001 -0.00023 -0.00022 2.10195 D1 1.18648 0.00001 -0.00015 0.00979 0.00959 1.19607 D2 -1.93078 0.00026 -0.00078 0.03561 0.03489 -1.89589 D3 -0.84776 -0.00010 -0.00016 0.00857 0.00835 -0.83940 D4 2.31816 0.00015 -0.00079 0.03439 0.03365 2.35182 D5 -2.97218 -0.00010 -0.00015 0.00729 0.00709 -2.96509 D6 0.19374 0.00015 -0.00078 0.03311 0.03239 0.22613 D7 -2.95289 0.00025 -0.00044 0.01350 0.01313 -2.93976 D8 -0.24261 0.00045 0.00040 0.00654 0.00702 -0.23559 D9 0.21396 0.00046 -0.00109 0.04003 0.03886 0.25281 D10 2.92424 0.00066 -0.00025 0.03307 0.03274 2.95698 D11 -1.47918 0.00109 0.00123 0.03613 0.03735 -1.44183 D12 2.68081 0.00047 0.00109 0.03093 0.03203 2.71285 D13 0.60657 -0.00018 0.00107 0.02272 0.02379 0.63036 D14 2.08623 0.00115 0.00043 0.04303 0.04345 2.12968 D15 -0.03696 0.00053 0.00030 0.03782 0.03813 0.00117 D16 -2.11121 -0.00012 0.00027 0.02961 0.02989 -2.08132 D17 -1.83514 -0.00148 0.00133 -0.06543 -0.06408 -1.89922 D18 1.33511 -0.00139 0.00092 -0.06165 -0.06071 1.27440 D19 0.27237 0.00054 0.00151 -0.05374 -0.05223 0.22014 D20 -2.84057 0.00063 0.00110 -0.04995 -0.04886 -2.88943 D21 2.36042 0.00009 0.00147 -0.05662 -0.05516 2.30525 D22 -0.75252 0.00018 0.00106 -0.05283 -0.05179 -0.80431 D23 -1.03899 -0.00019 -0.00059 -0.01108 -0.01167 -1.05066 D24 1.11526 -0.00039 -0.00061 -0.00725 -0.00786 1.10741 D25 -3.11680 -0.00038 -0.00054 -0.01004 -0.01058 -3.12739 D26 3.11010 0.00018 -0.00066 -0.01189 -0.01256 3.09753 D27 -1.01884 -0.00002 -0.00068 -0.00806 -0.00874 -1.02758 D28 1.03228 -0.00001 -0.00061 -0.01085 -0.01147 1.02081 D29 1.02951 0.00040 -0.00058 -0.00357 -0.00414 1.02537 D30 -3.09942 0.00019 -0.00060 0.00027 -0.00033 -3.09975 D31 -1.04830 0.00021 -0.00053 -0.00253 -0.00305 -1.05136 D32 -2.97455 -0.00019 0.00002 -0.00391 -0.00411 -2.97866 D33 -0.33076 0.00073 -0.00212 0.08126 0.07936 -0.25139 D34 0.19573 -0.00005 -0.00039 0.00002 -0.00059 0.19514 D35 2.83952 0.00087 -0.00252 0.08518 0.08289 2.92241 D36 1.92964 -0.00009 -0.00016 -0.00480 -0.00496 1.92469 D37 -0.20516 -0.00045 -0.00019 -0.00832 -0.00851 -0.21367 D38 -2.27043 0.00029 -0.00015 -0.00545 -0.00560 -2.27604 D39 -3.07477 -0.00004 -0.00016 0.00528 0.00512 -3.06965 D40 -1.11569 0.00209 0.00005 0.00809 0.00811 -1.10758 D41 1.22436 -0.00176 -0.00042 0.00299 0.00260 1.22696 D42 -2.95973 0.00003 -0.00106 0.03292 0.03184 -2.92789 D43 -0.88474 0.00039 -0.00110 0.03792 0.03683 -0.84791 D44 1.21613 0.00037 -0.00108 0.03745 0.03637 1.25250 D45 0.69123 -0.00068 0.00130 -0.05735 -0.05605 0.63518 D46 2.76623 -0.00032 0.00127 -0.05234 -0.05106 2.71517 D47 -1.41608 -0.00034 0.00129 -0.05281 -0.05152 -1.46760 D48 -2.60753 0.00025 0.00029 0.01337 0.01366 -2.59387 D49 0.54457 -0.00032 -0.00077 0.00829 0.00752 0.55209 D50 1.58338 0.00036 0.00031 0.01424 0.01456 1.59794 D51 -1.54770 -0.00021 -0.00074 0.00916 0.00842 -1.53928 D52 -0.47905 0.00036 0.00036 0.01294 0.01329 -0.46576 D53 2.67306 -0.00021 -0.00070 0.00786 0.00715 2.68021 D54 2.84456 -0.00001 0.00070 -0.00823 -0.00752 2.83704 D55 0.16560 0.00014 0.00080 -0.01555 -0.01476 0.15083 D56 -0.28612 -0.00060 -0.00040 -0.01351 -0.01390 -0.30001 D57 -2.96508 -0.00045 -0.00030 -0.02083 -0.02114 -2.98622 D58 -1.93220 0.00003 -0.00015 0.00442 0.00428 -1.92792 D59 2.17475 -0.00063 -0.00016 -0.00065 -0.00080 2.17395 D60 0.05570 -0.00009 -0.00002 0.00073 0.00072 0.05642 D61 0.75370 0.00014 -0.00027 0.01379 0.01351 0.76721 D62 -1.42254 -0.00052 -0.00028 0.00872 0.00843 -1.41411 D63 2.74160 0.00002 -0.00015 0.01010 0.00995 2.75154 D64 -1.01644 -0.00038 0.00028 -0.01449 -0.01422 -1.03066 D65 -2.95206 0.00159 0.00044 -0.00381 -0.00334 -2.95541 D66 0.96243 -0.00070 0.00028 -0.01955 -0.01928 0.94315 D67 1.16615 -0.00071 0.00026 -0.01233 -0.01207 1.15407 D68 -0.76948 0.00127 0.00043 -0.00165 -0.00120 -0.77068 D69 -3.13817 -0.00103 0.00027 -0.01739 -0.01713 3.12788 D70 -3.01696 -0.00065 0.00018 -0.01138 -0.01120 -3.02815 D71 1.33061 0.00133 0.00035 -0.00069 -0.00032 1.33028 D72 -1.03809 -0.00097 0.00019 -0.01644 -0.01626 -1.05435 D73 -1.02028 0.00065 0.00040 0.01757 0.01799 -1.00230 D74 1.13135 0.00034 0.00031 0.01894 0.01925 1.15060 D75 3.12180 0.00040 0.00029 0.02123 0.02151 -3.13987 D76 3.11794 0.00007 0.00029 0.01549 0.01579 3.13373 D77 -1.01362 -0.00023 0.00020 0.01686 0.01706 -0.99656 D78 0.97684 -0.00018 0.00018 0.01915 0.01932 0.99616 D79 1.06447 0.00019 0.00030 0.01547 0.01578 1.08025 D80 -3.06709 -0.00011 0.00021 0.01684 0.01704 -3.05004 D81 -1.07663 -0.00005 0.00019 0.01913 0.01931 -1.05732 D82 -0.53504 0.00040 0.00005 0.01069 0.01075 -0.52429 D83 2.65377 0.00037 0.00005 0.00650 0.00656 2.66032 D84 -2.68489 0.00010 0.00023 0.00505 0.00528 -2.67961 D85 0.50392 0.00007 0.00023 0.00086 0.00109 0.50501 D86 1.59542 -0.00025 0.00019 0.00209 0.00227 1.59769 D87 -1.49896 -0.00028 0.00019 -0.00211 -0.00192 -1.50088 D88 -3.09045 0.00000 -0.00006 -0.00007 -0.00012 -3.09057 D89 0.08443 0.00000 -0.00004 -0.00089 -0.00093 0.08350 D90 0.00438 0.00004 -0.00006 0.00410 0.00404 0.00842 D91 -3.10392 0.00004 -0.00004 0.00327 0.00323 -3.10069 D92 3.08912 -0.00002 0.00004 -0.00018 -0.00013 3.08898 D93 -0.05142 0.00000 0.00005 0.00021 0.00025 -0.05117 D94 -0.00787 -0.00005 0.00004 -0.00408 -0.00404 -0.01191 D95 3.13477 -0.00003 0.00004 -0.00370 -0.00365 3.13112 D96 0.00242 -0.00002 0.00003 -0.00156 -0.00153 0.00089 D97 -3.13325 0.00000 0.00005 -0.00227 -0.00222 -3.13547 D98 3.11113 -0.00002 0.00001 -0.00076 -0.00075 3.11038 D99 -0.02454 -0.00001 0.00004 -0.00147 -0.00144 -0.02597 D100 0.00454 0.00003 0.00000 0.00148 0.00149 0.00603 D101 -3.14070 0.00001 -0.00001 0.00101 0.00099 -3.13971 D102 -3.13810 0.00002 0.00000 0.00110 0.00110 -3.13700 D103 -0.00016 -0.00001 -0.00001 0.00062 0.00061 0.00044 D104 -0.00587 0.00000 0.00002 -0.00114 -0.00112 -0.00699 D105 -3.14024 0.00000 0.00001 -0.00051 -0.00050 -3.14073 D106 3.12975 -0.00001 -0.00001 -0.00042 -0.00043 3.12932 D107 -0.00461 -0.00001 -0.00002 0.00021 0.00020 -0.00442 D108 0.00243 -0.00001 -0.00004 0.00118 0.00115 0.00358 D109 3.13680 -0.00001 -0.00002 0.00055 0.00052 3.13732 D110 -3.13549 0.00002 -0.00002 0.00166 0.00164 -3.13385 D111 -0.00112 0.00002 -0.00001 0.00102 0.00101 -0.00011 Item Value Threshold Converged? Maximum Force 0.004134 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.270253 0.001800 NO RMS Displacement 0.044613 0.001200 NO Predicted change in Energy=-5.476199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536138 -3.583183 -1.606935 2 6 0 0.661472 -3.156171 -0.785542 3 8 0 1.787275 -3.493399 -1.098089 4 7 0 0.383104 -2.448889 0.314731 5 6 0 1.409536 -1.756013 1.076781 6 6 0 2.116817 -2.714127 2.039666 7 8 0 1.958336 -2.664263 3.232329 8 6 0 0.775752 -0.599798 1.848846 9 8 0 0.180083 0.302181 0.954441 10 1 0 -0.552823 -2.077638 0.405329 11 7 0 2.957123 -3.587937 1.447786 12 6 0 3.532726 -4.671488 2.202525 13 1 0 2.878595 -3.686112 0.457594 14 6 0 -0.562466 4.992972 0.876963 15 6 0 -1.412645 3.996181 0.113585 16 8 0 -2.532440 4.274389 -0.234045 17 7 0 -0.816401 2.811039 -0.123865 18 6 0 -1.543723 1.611646 -0.498000 19 15 0 -1.473647 0.415841 0.904685 20 8 0 -1.985052 -0.909912 0.451965 21 8 0 -1.953464 1.054593 2.139418 22 6 0 -1.034727 0.999518 -1.808156 23 6 0 -1.053470 1.887066 -3.041038 24 6 0 -1.984201 2.902911 -3.234949 25 6 0 -0.129148 1.649020 -4.055912 26 6 0 -1.992296 3.643824 -4.407397 27 6 0 -0.137373 2.384325 -5.228993 28 6 0 -1.074457 3.388256 -5.412096 29 1 0 0.056042 2.646410 0.326946 30 1 0 -0.667963 -4.654386 -1.492660 31 1 0 2.149642 -1.364038 0.387472 32 1 0 0.065755 -0.981712 2.569617 33 1 0 1.545577 -0.078963 2.402594 34 1 0 4.330135 -5.119030 1.621679 35 1 0 3.942247 -4.294169 3.128112 36 1 0 0.495308 4.883950 0.664501 37 1 0 -0.021060 0.643926 -1.656063 38 1 0 -2.689524 3.143647 -2.462456 39 1 0 0.607406 0.874045 -3.924254 40 1 0 -2.719918 4.427986 -4.529007 41 1 0 0.589392 2.175185 -5.995806 42 1 0 -1.083889 3.966462 -6.320335 43 1 0 -1.635982 0.117076 -2.002808 44 1 0 -2.582936 1.891578 -0.592654 45 1 0 2.804160 -5.441788 2.444673 46 1 0 -0.321468 -3.388095 -2.650930 47 1 0 -1.443305 -3.071947 -1.316038 48 1 0 -0.716875 4.831972 1.939238 49 1 0 -0.884095 5.994659 0.626253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513703 0.000000 3 O 2.380175 1.216076 0.000000 4 N 2.413386 1.337288 2.249169 0.000000 5 C 3.785040 2.447098 2.809139 1.454084 0.000000 6 C 4.592507 3.208618 3.249826 2.459982 1.531462 7 O 5.521349 4.250543 4.412398 3.322668 2.402600 8 C 4.750165 3.672615 4.252121 2.434505 1.527939 9 O 4.708468 3.901214 4.604603 2.831754 2.400558 10 H 2.513195 2.013931 3.121010 1.010937 2.098843 11 N 4.640497 3.231747 2.803385 3.034274 2.426648 12 C 5.679089 4.412349 3.915169 4.292299 3.778258 13 H 3.991651 2.596509 1.910044 2.789016 2.503360 14 C 8.928654 8.406573 9.024444 7.522732 7.034025 15 C 7.821458 7.501101 8.234163 6.693586 6.479211 16 O 8.222620 8.106691 8.930008 7.348742 7.322785 17 N 6.569940 6.183002 6.890150 5.412764 5.220565 18 C 5.406589 5.260954 6.125123 4.567399 4.747925 19 P 4.814493 4.491644 5.470546 3.464425 3.613766 20 O 3.672165 3.685266 4.827786 2.827621 3.553802 21 O 6.128045 5.755329 6.720030 4.589489 4.509819 22 C 4.614133 4.603540 5.352961 4.290501 4.678700 23 C 5.678724 5.784681 6.387040 5.667931 6.024521 24 C 6.842276 7.050650 7.726771 6.844423 7.198197 25 C 5.791293 5.866026 6.234249 6.013134 6.348727 26 C 7.886229 8.148634 8.727922 8.066112 8.414683 27 C 6.992101 7.146993 7.437491 7.373177 7.700527 28 C 7.960527 8.200486 8.611465 8.306220 8.645186 29 H 6.549687 5.939202 6.536448 5.105800 4.666426 30 H 1.085317 2.124162 2.744407 3.039017 4.395293 31 H 4.014434 2.608132 2.621523 2.074331 1.084688 32 H 4.957167 4.042306 4.766998 2.708842 2.152637 33 H 5.717466 4.518303 4.896078 3.365570 2.142144 34 H 6.038492 4.806934 4.062752 4.941338 4.487394 35 H 6.556073 5.232132 4.811020 4.897721 4.130958 36 H 8.826983 8.171522 8.657706 7.342033 6.715273 37 H 4.258658 3.957827 4.549601 3.689564 3.908292 38 H 7.114719 7.330001 8.121182 6.959186 7.303092 39 H 5.152139 5.108530 5.334216 5.390844 5.707098 40 H 8.802626 9.108610 9.738292 8.965598 9.312308 41 H 7.327197 7.454892 7.586527 7.826078 8.133169 42 H 8.917024 9.187607 9.548034 9.345208 9.678906 43 H 3.880501 4.180213 5.056949 4.003982 4.718846 44 H 5.932213 6.003596 6.953574 5.334828 5.659661 45 H 5.570236 4.499938 4.169105 4.399501 4.171456 46 H 1.083544 2.121233 2.620915 3.189620 4.422205 47 H 1.081173 2.172236 3.265237 2.526535 3.949173 48 H 9.133610 8.551882 9.209122 7.540551 6.976173 49 H 9.840898 9.387206 10.006639 8.543790 8.095470 6 7 8 9 10 6 C 0.000000 7 O 1.204180 0.000000 8 C 2.511026 2.752189 0.000000 9 O 3.745232 4.141346 1.402979 0.000000 10 H 3.194237 3.826484 2.456189 2.549944 0.000000 11 N 1.349067 2.243957 3.721317 4.805035 3.960738 12 C 2.421277 2.751028 4.929975 6.126606 5.162333 13 H 2.006991 3.096806 3.985331 4.841002 3.790059 14 C 8.241954 8.398537 5.832192 4.749832 7.086328 15 C 7.822731 8.090215 5.378033 4.109678 6.141309 16 O 8.696247 8.962573 6.248222 4.954667 6.684006 17 N 6.619070 6.995865 4.249747 2.906904 4.924295 18 C 6.208994 6.668071 3.972170 2.606874 3.925392 19 P 4.896561 5.165605 2.642491 1.658378 2.704572 20 O 4.754083 5.134051 3.109580 2.531691 1.848523 21 O 5.548007 5.506952 3.204694 2.553883 3.844441 22 C 6.207183 6.912901 4.382843 3.097416 3.821078 23 C 7.552169 8.315089 5.782864 4.471842 5.277023 24 C 8.728747 9.400145 6.762492 5.385064 6.332957 25 C 7.825438 8.722412 6.382962 5.197426 5.828392 26 C 9.943488 10.666061 8.050528 6.680951 7.613773 27 C 9.160185 10.073441 7.735283 6.532301 7.199118 28 C 10.146529 10.979841 8.488176 7.185438 7.999408 29 H 5.992960 6.345331 3.656779 2.429928 4.763769 30 H 4.898666 5.760518 5.448822 5.592410 3.202382 31 H 2.133907 3.133751 2.146450 2.641382 2.795149 32 H 2.736597 2.617638 1.081418 2.066457 2.503564 33 H 2.720684 2.746381 1.081913 2.026571 3.519524 34 H 3.295004 3.774323 5.754016 6.859859 5.879869 35 H 2.648290 2.569700 5.031062 6.324962 5.703701 36 H 7.889939 8.106152 5.617189 4.601743 7.044817 37 H 5.431892 6.225633 3.803439 2.640450 3.455289 38 H 8.813826 9.368297 6.678986 5.289968 6.328625 39 H 7.121913 8.096994 5.960641 4.930649 5.366922 40 H 10.842105 11.507580 8.841682 7.449864 8.447906 41 H 9.529282 10.509650 8.323090 7.209827 7.769536 42 H 11.169799 12.019777 9.541726 8.242994 9.058021 43 H 6.200065 6.932650 4.600610 3.475296 3.433530 44 H 7.087263 7.483938 4.842382 3.543157 4.568589 45 H 2.841937 3.008399 5.283399 6.488432 5.171631 46 H 5.329273 6.350919 5.406151 5.183472 3.333397 47 H 4.905431 5.694296 4.588271 4.378950 2.178236 48 H 8.061235 8.063645 5.633847 4.721585 7.079725 49 H 9.319129 9.478818 6.909175 5.800388 8.082112 11 12 13 14 15 11 N 0.000000 12 C 1.440497 0.000000 13 H 0.998141 2.107993 0.000000 14 C 9.292220 10.579673 9.345761 0.000000 15 C 8.854028 10.195530 8.806287 1.516292 0.000000 16 O 9.735504 11.079343 9.650246 2.373078 1.205068 17 N 7.593185 8.961875 7.496936 2.413912 1.347758 18 C 7.146983 8.517097 6.966799 3.779782 2.465203 19 P 5.996409 7.254589 5.997326 4.667027 3.667205 20 O 5.708640 6.903606 5.600212 6.086740 4.950949 21 O 6.793034 7.930338 6.975070 4.363427 3.612399 22 C 6.897881 8.313091 6.511746 4.835345 3.579930 23 C 8.136957 9.567799 7.665630 5.023790 3.811695 24 C 9.406158 10.833934 8.983145 4.826749 3.568556 25 C 8.200091 9.619053 7.608015 5.975202 4.953911 26 C 10.539368 11.973359 10.055927 5.638180 4.571589 27 C 9.477511 10.884925 8.847799 6.653453 5.724293 28 C 10.582008 12.007000 10.006326 6.510723 5.569299 29 H 6.967040 8.316055 6.934314 2.488256 2.006101 30 H 4.787983 5.594682 4.161625 9.934674 8.829886 31 H 2.592686 4.018278 2.434813 6.928687 6.441804 32 H 4.051040 5.076327 4.436946 6.241521 5.744317 33 H 3.900900 5.008001 4.309464 5.700519 5.531495 34 H 2.063891 1.083300 2.348471 11.258096 10.878462 35 H 2.071889 1.080180 2.938155 10.564615 10.319502 36 H 8.857028 10.143856 8.897686 1.084394 2.175299 37 H 6.034246 7.468047 5.623591 5.061969 4.038040 38 H 9.617112 11.025188 9.283116 4.369908 2.998870 39 H 7.368126 8.766291 6.719667 6.433182 5.489305 40 H 11.498082 12.930951 11.047539 5.847933 4.842425 41 H 9.707049 11.079385 9.013414 7.516758 6.681978 42 H 11.564707 12.983315 10.963735 7.288807 6.442383 43 H 6.835959 8.205529 6.395250 5.763668 4.424528 44 H 8.054858 9.396179 7.876672 3.982551 2.509523 45 H 2.110436 1.087569 2.652625 11.075924 10.596729 46 H 5.252482 6.329133 4.471257 9.096504 7.959945 47 H 5.221948 6.300770 4.711878 8.404049 7.211324 48 H 9.199710 10.413654 9.363783 1.085445 2.125006 49 H 10.356449 11.651594 10.387666 1.081517 2.129815 16 17 18 19 20 16 O 0.000000 17 N 2.257947 0.000000 18 C 2.852619 1.451729 0.000000 19 P 4.160065 2.688282 1.844556 0.000000 20 O 5.258063 3.942436 2.730469 1.491346 0.000000 21 O 4.041736 3.082282 2.726567 1.470644 2.589938 22 C 3.930108 2.483165 1.533064 2.809419 3.107601 23 C 3.970626 3.069174 2.604467 4.231995 4.570777 24 C 3.344689 3.324311 3.058150 4.856208 5.303863 25 C 5.222551 4.157355 3.828989 5.285445 5.505767 26 C 4.255142 4.519392 4.428809 6.237554 6.659576 27 C 5.853050 5.167736 4.995713 6.578949 6.821964 28 C 5.451895 5.325895 5.246417 6.992591 7.327390 29 H 3.108901 0.995735 2.076179 2.765713 4.102331 30 H 9.207791 7.591324 6.404644 5.666003 4.420110 31 H 7.355273 5.146857 4.824904 4.069852 4.160058 32 H 6.499057 4.734765 4.327377 2.663627 2.948798 33 H 6.521792 4.507110 4.562387 3.406504 4.118345 34 H 11.780279 9.613519 9.181353 8.051880 7.678964 35 H 11.253704 9.148992 8.838733 7.513968 7.331290 36 H 3.216552 2.576638 4.027037 4.888606 6.306044 37 H 4.637825 2.770663 2.143850 2.952873 3.273448 38 H 2.503811 3.014669 2.742075 4.500769 5.041971 39 H 5.919342 4.496902 4.112253 5.278198 5.390234 40 H 4.301794 5.063909 5.056108 6.868443 7.337797 41 H 6.881161 6.071265 5.923987 7.414054 7.597324 42 H 6.263868 6.308946 6.297317 8.059761 8.393758 43 H 4.606019 3.385199 2.122898 2.927307 2.683741 44 H 2.410173 2.045926 1.080409 2.377046 3.049105 45 H 11.404338 9.370965 8.792857 7.415053 6.888057 46 H 8.333270 6.712695 5.579106 5.332901 4.305445 47 H 7.505037 6.035214 4.755556 4.134875 2.844946 48 H 2.886232 2.889718 4.122415 4.598393 6.065434 49 H 2.533079 3.271498 4.572730 5.616788 6.993968 21 22 23 24 25 21 O 0.000000 22 C 4.053449 0.000000 23 C 5.323545 1.519241 0.000000 24 C 5.683401 2.561279 1.391331 0.000000 25 C 6.485645 2.508851 1.393200 2.384836 0.000000 26 C 7.040341 3.829536 2.415476 1.386957 2.752109 27 C 7.704535 3.798034 2.423561 2.766932 1.384507 28 C 7.952610 4.323891 2.806408 2.408975 2.399538 29 H 3.139594 2.908726 3.626422 4.112843 4.498725 30 H 6.887449 5.674565 6.733252 7.866435 6.825944 31 H 5.074895 4.532922 5.708265 6.958265 5.832244 32 H 2.899802 4.929627 6.400156 7.279121 7.131365 33 H 3.687478 5.054849 6.344560 7.289225 6.892237 34 H 8.824131 8.830750 9.990472 11.305274 9.895795 35 H 8.021606 8.784083 10.060977 11.287572 10.173886 36 H 4.778686 4.852200 5.011092 5.027742 5.756476 37 H 4.278844 1.084942 2.128244 3.383758 2.604069 38 H 5.107169 2.786351 2.142527 1.073396 3.365789 39 H 6.584737 2.681457 2.136537 3.362716 1.077233 40 H 7.512331 4.690127 3.383397 2.131130 3.828650 41 H 8.596727 4.642884 3.393031 3.843864 2.134558 42 H 8.989025 5.400457 3.883118 3.385455 3.377822 43 H 4.258846 1.085404 2.133098 3.065992 2.971975 44 H 2.925918 2.161057 2.886845 2.891886 4.251361 45 H 8.057985 8.620558 9.934105 11.172310 10.056911 46 H 6.734116 4.524395 5.339975 6.533186 5.232923 47 H 5.406364 4.121401 5.264922 6.298708 5.614397 48 H 3.979675 5.369515 5.795594 5.665651 6.813107 49 H 5.276123 5.558820 5.509087 5.067349 6.432511 26 27 28 29 30 26 C 0.000000 27 C 2.387906 0.000000 28 C 1.384617 1.385471 0.000000 29 H 5.254000 5.565479 5.896182 0.000000 30 H 8.894371 7.986562 8.956076 7.558888 0.000000 31 H 8.076206 7.129190 8.161746 4.524436 4.722307 32 H 8.620317 8.496457 9.170847 4.265318 5.525303 33 H 8.529458 8.193975 8.941787 3.735598 6.403691 34 H 12.373783 11.099129 12.290546 8.958029 5.907282 35 H 12.450478 11.449314 12.534836 8.433312 6.537226 36 H 5.783617 6.432859 6.451844 2.305099 9.848167 37 H 4.522720 3.975971 4.769568 2.819257 5.340159 38 H 2.125817 3.839762 3.371743 3.945395 8.113971 39 H 3.829301 2.130255 3.370992 4.638747 6.172744 40 H 1.076631 3.366908 2.137389 5.870284 9.793845 41 H 3.368242 1.077000 2.140245 6.362681 8.276612 42 H 2.142109 2.142447 1.076713 6.872287 9.889311 43 H 4.283335 4.218355 4.758064 3.832523 4.895321 44 H 4.239279 5.264905 5.267123 2.894760 6.879447 45 H 12.349299 11.348384 12.439540 8.800902 5.308317 46 H 7.438059 6.324645 7.355947 6.739845 1.750754 47 H 7.413465 6.840145 7.658196 6.135719 1.771007 48 H 6.581654 7.596731 7.500286 2.823750 10.088177 49 H 5.664995 6.919250 6.579608 3.490589 10.859958 31 32 33 34 35 31 H 0.000000 32 H 3.041466 0.000000 33 H 2.465163 1.741472 0.000000 34 H 4.514176 6.016721 5.810841 0.000000 35 H 4.394338 5.129471 4.902893 1.760737 0.000000 36 H 6.469228 6.182230 5.362325 10.755543 10.108839 37 H 3.594427 4.528422 4.410172 7.930205 7.936051 38 H 7.201308 7.066251 7.210409 11.585664 11.426107 39 H 5.096910 6.775513 6.466637 8.974020 9.357749 40 H 9.023964 9.349613 9.303447 13.367113 13.382522 41 H 7.463694 9.143668 8.748062 11.190389 11.676474 42 H 9.157764 10.239012 9.968403 13.226240 13.519365 43 H 4.715728 5.001031 5.437676 8.726298 8.769382 44 H 5.827261 5.027058 5.468012 10.091702 9.730651 45 H 4.613947 5.235146 5.508692 1.763546 1.754810 46 H 4.408523 5.761486 6.322524 6.548949 7.238615 47 H 4.327605 4.663116 5.632015 6.793625 7.088615 48 H 7.001103 5.899899 5.426847 11.162240 10.315391 49 H 7.963103 7.304015 6.778465 12.316378 11.636703 36 37 38 39 40 36 H 0.000000 37 H 4.861013 0.000000 38 H 4.790581 3.744272 0.000000 39 H 6.094962 2.364871 4.261184 0.000000 40 H 6.125202 5.464133 2.433328 4.905844 0.000000 41 H 7.190684 4.642281 4.916682 2.446348 4.263583 42 H 7.219666 5.824456 4.258911 4.262010 2.469505 43 H 5.863448 1.733718 3.237492 3.049220 5.112782 44 H 4.473288 3.041493 2.252820 4.723686 4.684763 45 H 10.729430 7.863448 11.312390 9.234647 13.287591 46 H 8.949074 4.163796 6.950313 4.544227 8.388734 47 H 8.424787 3.993259 6.442122 5.155489 8.258445 48 H 1.759842 5.563279 5.110450 7.197182 6.783330 49 H 1.771409 5.880828 4.574710 7.010876 5.692224 41 42 43 44 45 41 H 0.000000 42 H 2.472622 0.000000 43 H 5.013196 5.810647 0.000000 44 H 6.272013 6.273645 2.456444 0.000000 45 H 11.582969 13.433446 8.390227 9.592935 0.000000 46 H 6.554994 8.254413 3.799241 6.101285 6.320789 47 H 7.318776 8.643574 3.267820 5.143795 6.148175 48 H 8.469343 8.312903 6.214075 4.305644 10.872134 49 H 7.785320 7.239378 6.482537 4.605113 12.153279 46 47 48 49 46 H 0.000000 47 H 1.772119 0.000000 48 H 9.423135 8.578838 0.000000 49 H 9.954524 9.289164 1.761741 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269984 2.657394 1.913073 2 6 0 -2.792619 1.963482 0.673463 3 8 0 -3.356091 2.589436 -0.203761 4 7 0 -2.642604 0.634839 0.650198 5 6 0 -2.859951 -0.153506 -0.552147 6 6 0 -4.348426 -0.457337 -0.745809 7 8 0 -4.807933 -1.559370 -0.589526 8 6 0 -2.060898 -1.452549 -0.459418 9 8 0 -0.693019 -1.164477 -0.339958 10 1 0 -2.022783 0.224085 1.335105 11 7 0 -5.091032 0.597108 -1.141615 12 6 0 -6.528500 0.507670 -1.168449 13 1 0 -4.671367 1.498823 -1.057509 14 6 0 3.337619 -3.273952 -1.705599 15 6 0 3.246212 -2.320181 -0.530393 16 8 0 4.071514 -2.337204 0.347545 17 7 0 2.187497 -1.486734 -0.561028 18 6 0 1.704499 -0.765724 0.602748 19 15 0 0.073065 -1.468956 1.099008 20 8 0 -0.557892 -0.584584 2.120718 21 8 0 0.185260 -2.922710 1.290858 22 6 0 1.637293 0.748209 0.370858 23 6 0 2.925316 1.445285 -0.033092 24 6 0 4.185589 1.005518 0.359489 25 6 0 2.850261 2.610921 -0.792478 26 6 0 5.325264 1.715111 0.011256 27 6 0 3.985863 3.323491 -1.138184 28 6 0 5.234156 2.878237 -0.734399 29 1 0 1.500906 -1.654875 -1.262320 30 1 0 -3.116889 2.999493 2.499275 31 1 0 -2.518443 0.417285 -1.408953 32 1 0 -2.421166 -2.050026 0.366835 33 1 0 -2.214604 -2.028634 -1.362211 34 1 0 -6.923042 1.358924 -1.709966 35 1 0 -6.828207 -0.398881 -1.673553 36 1 0 2.933946 -2.847966 -2.617463 37 1 0 0.884888 0.952188 -0.383714 38 1 0 4.290388 0.092012 0.913297 39 1 0 1.886009 2.965553 -1.116334 40 1 0 6.288510 1.349228 0.323382 41 1 0 3.894851 4.222098 -1.724828 42 1 0 6.121616 3.425499 -1.003156 43 1 0 1.270098 1.195651 1.289044 44 1 0 2.380258 -0.992007 1.414801 45 1 0 -6.962563 0.498086 -0.171301 46 1 0 -1.709383 3.531770 1.604430 47 1 0 -1.645360 2.014230 2.517325 48 1 0 2.771514 -4.168409 -1.465469 49 1 0 4.372951 -3.547400 -1.857233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2862814 0.1066096 0.0879553 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2657.1351713612 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73998003 A.U. after 12 cycles Convg = 0.7998D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138960 0.000766046 -0.000766871 2 6 -0.002046681 -0.002288066 0.004374496 3 8 -0.000560268 0.001070563 -0.006526120 4 7 -0.000504236 0.000872778 -0.003133906 5 6 0.000127394 -0.000268024 0.001412315 6 6 0.002363499 -0.000441565 -0.000608906 7 8 -0.000855500 0.000304559 0.001587916 8 6 0.000620717 -0.000519995 0.000263662 9 8 -0.000624310 -0.000050368 -0.000008645 10 1 -0.000193792 0.000612102 0.000164459 11 7 0.000389404 -0.001130141 0.003569525 12 6 0.001053440 -0.000079062 0.001030914 13 1 -0.000772362 0.000534616 -0.000824831 14 6 -0.000270246 0.000279283 -0.000667330 15 6 -0.000168851 -0.000120063 0.000760882 16 8 0.000049083 0.000306433 0.000066055 17 7 0.001996885 0.002562750 -0.000152584 18 6 -0.001726219 -0.002312986 0.000350067 19 15 0.000238040 -0.000198579 -0.000820945 20 8 0.000233185 -0.000291628 -0.000058137 21 8 -0.000235254 0.000025588 0.000352789 22 6 -0.000337255 -0.000012216 -0.000575699 23 6 0.000507546 0.000139196 -0.000075097 24 6 -0.000469937 0.000095464 -0.000069722 25 6 -0.000105676 -0.000199980 0.000113355 26 6 -0.000135469 0.000002701 -0.000009677 27 6 0.000065146 0.000072620 -0.000284114 28 6 0.000132691 0.000057530 -0.000100731 29 1 -0.000131196 0.000060986 0.000532204 30 1 -0.000097076 0.000179856 0.000155989 31 1 -0.000292059 0.000572921 -0.000222560 32 1 -0.000144780 0.000483697 -0.000462309 33 1 0.000213298 -0.000245679 0.000094063 34 1 -0.000019952 -0.000110059 -0.000125684 35 1 0.000398932 -0.000360316 0.000453559 36 1 0.000082946 0.000024051 0.000058993 37 1 -0.000175485 0.000196950 0.000079554 38 1 0.000280310 -0.000099745 -0.000482666 39 1 -0.000141057 0.000095811 -0.000038192 40 1 0.000168035 -0.000072692 -0.000000675 41 1 -0.000105201 0.000072318 0.000086325 42 1 -0.000010075 -0.000080489 0.000135995 43 1 -0.000009145 -0.000122339 0.000119121 44 1 -0.000023827 -0.000219329 -0.000257732 45 1 0.000121391 0.000155479 0.000011913 46 1 -0.000146208 -0.000115845 0.000075660 47 1 -0.000044775 -0.000019548 0.000182816 48 1 0.000011100 -0.000106295 0.000030274 49 1 0.000154892 -0.000079288 0.000210231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006526120 RMS 0.000984183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010130442 RMS 0.001539353 Search for a local minimum. Step number 17 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 16 Trust test=-1.96D-01 RLast= 2.60D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00193 0.00243 0.00328 0.00354 0.00445 Eigenvalues --- 0.00575 0.00659 0.01049 0.01152 0.01179 Eigenvalues --- 0.01426 0.01635 0.01705 0.01913 0.01962 Eigenvalues --- 0.01981 0.01999 0.02020 0.02051 0.02146 Eigenvalues --- 0.02154 0.02203 0.02446 0.02680 0.02813 Eigenvalues --- 0.03444 0.03546 0.03903 0.04273 0.04611 Eigenvalues --- 0.04832 0.05024 0.05243 0.05283 0.05315 Eigenvalues --- 0.05546 0.05963 0.06847 0.07029 0.07044 Eigenvalues --- 0.07208 0.07350 0.07444 0.07498 0.07693 Eigenvalues --- 0.07749 0.09162 0.10004 0.11380 0.12347 Eigenvalues --- 0.13331 0.14694 0.14882 0.15109 0.15313 Eigenvalues --- 0.15589 0.15819 0.15981 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16018 0.16121 0.16157 0.16627 0.16903 Eigenvalues --- 0.17871 0.19021 0.19223 0.19336 0.20227 Eigenvalues --- 0.21986 0.22001 0.22199 0.22519 0.22620 Eigenvalues --- 0.23503 0.23559 0.23988 0.24788 0.24972 Eigenvalues --- 0.25061 0.25192 0.25564 0.25667 0.26215 Eigenvalues --- 0.26659 0.28763 0.29219 0.29434 0.29577 Eigenvalues --- 0.30022 0.30646 0.32667 0.32698 0.33668 Eigenvalues --- 0.33742 0.34785 0.34855 0.34870 0.34902 Eigenvalues --- 0.35112 0.35267 0.38938 0.39282 0.40879 Eigenvalues --- 0.41967 0.42883 0.44752 0.45647 0.46432 Eigenvalues --- 0.46981 0.48351 0.50039 0.50044 0.50055 Eigenvalues --- 0.50057 0.50060 0.50063 0.50071 0.50083 Eigenvalues --- 0.50165 0.50495 0.51858 0.53115 0.55264 Eigenvalues --- 0.56023 0.56757 0.57790 0.58788 0.61693 Eigenvalues --- 0.74795 0.86908 0.88620 0.89228 0.93213 Eigenvalues --- 1.367901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08129438D-03. Quartic linear search produced a step of -0.53271. Iteration 1 RMS(Cart)= 0.05268197 RMS(Int)= 0.00090293 Iteration 2 RMS(Cart)= 0.00183685 RMS(Int)= 0.00007902 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00007902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86048 -0.00071 0.00011 -0.00153 -0.00142 2.85906 R2 2.05095 -0.00015 0.00006 -0.00032 -0.00026 2.05069 R3 2.04760 -0.00012 0.00035 0.00034 0.00070 2.04830 R4 2.04312 0.00008 -0.00001 0.00038 0.00037 2.04350 R5 2.29805 0.00086 0.00051 -0.00060 -0.00009 2.29796 R6 2.52711 0.00191 -0.00172 0.00566 0.00393 2.53104 R7 2.74782 0.00409 -0.00015 0.00764 0.00749 2.75531 R8 1.91039 0.00042 0.00159 -0.00398 -0.00239 1.90801 R9 2.89404 0.00514 0.00283 0.00055 0.00338 2.89742 R10 2.88739 -0.00058 -0.00007 0.00129 0.00122 2.88861 R11 2.04976 0.00015 -0.00016 0.00018 0.00002 2.04978 R12 2.27557 0.00170 -0.00250 0.00702 0.00452 2.28009 R13 2.54937 -0.00044 0.00684 -0.01490 -0.00806 2.54130 R14 2.65125 0.00078 0.00194 -0.00258 -0.00064 2.65061 R15 2.04358 -0.00038 -0.00070 0.00093 0.00023 2.04381 R16 2.04452 0.00008 0.00034 -0.00100 -0.00066 2.04386 R17 3.13388 0.00015 -0.00138 0.00115 -0.00023 3.13365 R18 2.72214 0.00164 0.00127 0.00136 0.00262 2.72477 R19 1.88621 0.00083 0.00281 -0.00413 -0.00132 1.88489 R20 2.04714 0.00010 -0.00004 0.00033 0.00029 2.04743 R21 2.04124 0.00041 0.00047 -0.00036 0.00010 2.04135 R22 2.05521 -0.00019 -0.00073 0.00192 0.00119 2.05639 R23 2.86538 -0.00012 0.00049 -0.00147 -0.00099 2.86439 R24 2.04921 0.00007 0.00017 -0.00035 -0.00018 2.04903 R25 2.05119 0.00004 -0.00003 0.00091 0.00088 2.05207 R26 2.04377 -0.00017 -0.00011 0.00045 0.00035 2.04412 R27 2.27725 0.00001 -0.00079 0.00127 0.00048 2.27773 R28 2.54689 0.00041 0.00119 -0.00121 -0.00002 2.54687 R29 2.74337 0.00350 -0.00164 0.00348 0.00184 2.74521 R30 1.88167 0.00012 0.00096 -0.00200 -0.00104 1.88063 R31 3.48570 0.00049 -0.00061 0.00394 0.00334 3.48904 R32 2.89707 0.00077 0.00322 -0.00587 -0.00265 2.89442 R33 2.04168 -0.00001 0.00030 -0.00066 -0.00035 2.04132 R34 2.81823 0.00020 0.00246 -0.00595 -0.00349 2.81475 R35 2.77911 0.00038 0.00048 -0.00050 -0.00002 2.77910 R36 2.87095 0.00063 0.00036 0.00016 0.00053 2.87147 R37 2.05024 -0.00022 0.00003 0.00030 0.00033 2.05058 R38 2.05112 0.00008 -0.00009 0.00006 -0.00003 2.05109 R39 2.62923 0.00024 -0.00004 0.00014 0.00010 2.62934 R40 2.63277 0.00001 0.00031 -0.00049 -0.00018 2.63258 R41 2.62097 0.00002 -0.00013 0.00043 0.00030 2.62127 R42 2.02843 -0.00055 -0.00028 0.00029 0.00001 2.02843 R43 2.61634 0.00016 -0.00027 0.00083 0.00056 2.61690 R44 2.03568 -0.00017 -0.00019 0.00056 0.00037 2.03605 R45 2.61655 -0.00006 -0.00021 0.00031 0.00010 2.61665 R46 2.03454 -0.00017 -0.00018 0.00056 0.00038 2.03491 R47 2.61816 -0.00021 0.00005 -0.00032 -0.00026 2.61790 R48 2.03523 -0.00015 -0.00021 0.00067 0.00046 2.03569 R49 2.03469 -0.00016 -0.00023 0.00069 0.00046 2.03515 A1 1.89377 -0.00006 -0.00070 0.00144 0.00074 1.89451 A2 1.89156 0.00033 0.00015 0.00047 0.00061 1.89218 A3 1.96541 -0.00022 0.00294 -0.00736 -0.00443 1.96099 A4 1.87886 0.00000 -0.00030 0.00075 0.00045 1.87931 A5 1.91395 -0.00007 -0.00007 0.00003 -0.00004 1.91391 A6 1.91807 0.00003 -0.00213 0.00496 0.00284 1.92091 A7 2.11152 -0.00392 -0.00264 -0.00046 -0.00338 2.10814 A8 2.01637 -0.00346 -0.00305 0.00264 -0.00069 2.01568 A9 2.15416 0.00747 0.00615 -0.00065 0.00521 2.15937 A10 2.13681 0.01013 0.00699 0.00238 0.00924 2.14605 A11 2.04955 -0.00554 -0.00248 -0.01363 -0.01624 2.03332 A12 2.01702 -0.00435 -0.00295 -0.00276 -0.00587 2.01115 A13 1.93628 0.00681 0.00329 0.00896 0.01227 1.94855 A14 1.90984 -0.00442 -0.00647 0.00830 0.00185 1.91170 A15 1.89737 -0.00026 0.00011 -0.00167 -0.00153 1.89583 A16 1.92547 -0.00359 -0.00051 -0.00733 -0.00787 1.91760 A17 1.88653 0.00050 0.00420 -0.00469 -0.00052 1.88601 A18 1.90782 0.00104 -0.00059 -0.00384 -0.00444 1.90338 A19 2.13653 -0.00401 0.00231 -0.01172 -0.00943 2.12710 A20 2.00099 0.00663 -0.00066 0.00934 0.00865 2.00964 A21 2.14520 -0.00263 -0.00160 0.00193 0.00030 2.14551 A22 1.91822 -0.00094 -0.00251 0.00798 0.00547 1.92369 A23 1.91971 0.00019 0.00007 0.00242 0.00250 1.92220 A24 1.90473 0.00037 0.00087 -0.00182 -0.00096 1.90377 A25 1.95325 -0.00009 -0.00031 -0.00480 -0.00511 1.94814 A26 1.89536 0.00055 0.00128 -0.00158 -0.00031 1.89505 A27 1.87134 -0.00004 0.00074 -0.00252 -0.00178 1.86955 A28 2.07896 0.00018 0.00189 -0.00433 -0.00244 2.07652 A29 2.10161 0.00075 -0.00666 0.02034 0.01310 2.11472 A30 2.03750 -0.00131 -0.00889 0.01539 0.00586 2.04335 A31 2.06829 0.00073 -0.00331 0.01379 0.00995 2.07823 A32 1.90071 -0.00019 -0.00198 0.00438 0.00239 1.90310 A33 1.91526 0.00087 -0.00327 0.01296 0.00969 1.92495 A34 1.96248 -0.00014 0.00341 -0.00900 -0.00559 1.95689 A35 1.90148 -0.00024 0.00036 -0.00220 -0.00186 1.89962 A36 1.89640 -0.00003 0.00126 -0.00434 -0.00309 1.89331 A37 1.88662 -0.00029 0.00021 -0.00190 -0.00168 1.88494 A38 1.96297 0.00007 -0.00112 0.00267 0.00155 1.96452 A39 1.89171 -0.00019 0.00204 -0.00524 -0.00320 1.88851 A40 1.90225 0.00033 0.00181 -0.00248 -0.00067 1.90158 A41 1.89188 -0.00005 -0.00015 -0.00047 -0.00061 1.89127 A42 1.91536 -0.00011 -0.00026 0.00077 0.00051 1.91587 A43 1.89857 -0.00006 -0.00239 0.00483 0.00244 1.90101 A44 2.11120 -0.00024 -0.00033 0.00053 0.00019 2.11139 A45 2.00283 -0.00023 0.00015 -0.00166 -0.00153 2.00130 A46 2.16914 0.00047 0.00015 0.00119 0.00133 2.17047 A47 2.15347 0.00057 0.00063 -0.00076 -0.00014 2.15334 A48 2.04119 -0.00051 -0.00351 0.00465 0.00113 2.04232 A49 2.00320 -0.00012 0.00124 -0.00417 -0.00292 2.00028 A50 1.89715 -0.00003 0.00040 0.00381 0.00420 1.90135 A51 1.96469 0.00023 0.00021 -0.00133 -0.00113 1.96356 A52 1.86546 0.00009 0.00074 0.00128 0.00202 1.86748 A53 1.95888 -0.00026 -0.00244 0.00451 0.00207 1.96095 A54 1.84537 0.00012 0.00115 -0.00406 -0.00291 1.84246 A55 1.92616 -0.00014 0.00015 -0.00447 -0.00432 1.92185 A56 1.67612 0.00101 -0.00085 0.00944 0.00859 1.68471 A57 1.86516 -0.00060 0.00623 -0.01979 -0.01360 1.85156 A58 1.90702 -0.00014 0.00321 -0.01133 -0.00816 1.89886 A59 1.90968 0.00011 -0.00258 0.01014 0.00757 1.91725 A60 1.92249 -0.00019 -0.00168 0.00627 0.00459 1.92708 A61 2.12833 0.00003 -0.00339 0.00491 0.00143 2.12976 A62 2.04447 0.00182 0.00179 -0.00031 0.00149 2.04596 A63 1.89786 -0.00072 -0.00363 0.00493 0.00131 1.89917 A64 1.86917 -0.00049 0.00340 -0.00854 -0.00513 1.86403 A65 1.89311 -0.00053 0.00077 -0.00394 -0.00317 1.88994 A66 1.89927 -0.00044 -0.00161 0.00506 0.00347 1.90274 A67 1.85067 0.00025 -0.00099 0.00321 0.00222 1.85289 A68 2.15064 0.00079 0.00080 0.00010 0.00090 2.15154 A69 2.07503 -0.00050 -0.00056 0.00010 -0.00046 2.07458 A70 2.05674 -0.00030 -0.00033 -0.00009 -0.00042 2.05632 A71 2.10802 0.00006 0.00029 -0.00038 -0.00009 2.10793 A72 2.09787 0.00007 0.00012 -0.00024 -0.00012 2.09776 A73 2.07684 -0.00013 -0.00043 0.00065 0.00022 2.07706 A74 2.12060 0.00021 0.00011 0.00040 0.00051 2.12112 A75 2.08005 -0.00010 -0.00003 -0.00031 -0.00034 2.07970 A76 2.08253 -0.00010 -0.00008 -0.00009 -0.00017 2.08236 A77 2.10705 0.00010 -0.00011 0.00056 0.00045 2.10750 A78 2.08118 0.00000 0.00004 -0.00004 0.00000 2.08118 A79 2.09494 -0.00010 0.00007 -0.00053 -0.00045 2.09449 A80 2.09536 -0.00003 -0.00001 -0.00011 -0.00012 2.09524 A81 2.08992 0.00006 -0.00004 0.00039 0.00035 2.09027 A82 2.09790 -0.00003 0.00005 -0.00029 -0.00023 2.09766 A83 2.07853 -0.00003 0.00006 -0.00041 -0.00035 2.07819 A84 2.10267 0.00000 -0.00018 0.00051 0.00033 2.10300 A85 2.10195 0.00003 0.00012 -0.00010 0.00002 2.10197 D1 1.19607 0.00129 -0.00511 0.05890 0.05377 1.24984 D2 -1.89589 -0.00094 -0.01859 0.02566 0.00710 -1.88879 D3 -0.83940 0.00115 -0.00445 0.05698 0.05250 -0.78690 D4 2.35182 -0.00109 -0.01793 0.02374 0.00584 2.35765 D5 -2.96509 0.00102 -0.00378 0.05516 0.05137 -2.91372 D6 0.22613 -0.00122 -0.01725 0.02193 0.00470 0.23083 D7 -2.93976 -0.00020 -0.00700 0.04575 0.03873 -2.90102 D8 -0.23559 -0.00085 -0.00374 0.00847 0.00482 -0.23077 D9 0.25281 -0.00213 -0.02070 0.01160 -0.00919 0.24363 D10 2.95698 -0.00278 -0.01744 -0.02568 -0.04310 2.91388 D11 -1.44183 -0.00517 -0.01990 -0.06437 -0.08427 -1.52610 D12 2.71285 -0.00216 -0.01706 -0.06661 -0.08371 2.62914 D13 0.63036 -0.00067 -0.01267 -0.06582 -0.07851 0.55185 D14 2.12968 -0.00417 -0.02315 -0.02518 -0.04829 2.08139 D15 0.00117 -0.00116 -0.02031 -0.02741 -0.04773 -0.04655 D16 -2.08132 0.00033 -0.01592 -0.02663 -0.04252 -2.12385 D17 -1.89922 0.00246 0.03414 -0.10046 -0.06631 -1.96553 D18 1.27440 0.00298 0.03234 -0.08534 -0.05301 1.22139 D19 0.22014 -0.00099 0.02782 -0.08895 -0.06113 0.15901 D20 -2.88943 -0.00047 0.02603 -0.07383 -0.04783 -2.93726 D21 2.30525 -0.00152 0.02939 -0.10077 -0.07137 2.23389 D22 -0.80431 -0.00100 0.02759 -0.08565 -0.05807 -0.86238 D23 -1.05066 0.00212 0.00622 0.00239 0.00860 -1.04206 D24 1.10741 0.00150 0.00418 0.00339 0.00757 1.11497 D25 -3.12739 0.00178 0.00564 0.00066 0.00629 -3.12110 D26 3.09753 -0.00113 0.00669 -0.00952 -0.00281 3.09472 D27 -1.02758 -0.00175 0.00466 -0.00852 -0.00384 -1.03143 D28 1.02081 -0.00147 0.00611 -0.01125 -0.00512 1.01569 D29 1.02537 -0.00021 0.00221 0.00300 0.00519 1.03056 D30 -3.09975 -0.00083 0.00017 0.00400 0.00416 -3.09559 D31 -1.05136 -0.00055 0.00163 0.00127 0.00288 -1.04848 D32 -2.97866 -0.00123 0.00219 -0.02603 -0.02376 -3.00242 D33 -0.25139 -0.00064 -0.04228 0.10575 0.06335 -0.18804 D34 0.19514 -0.00068 0.00031 -0.01055 -0.01011 0.18503 D35 2.92241 -0.00009 -0.04415 0.12124 0.07700 2.99941 D36 1.92469 -0.00096 0.00264 0.00755 0.01018 1.93487 D37 -0.21367 -0.00048 0.00453 0.00210 0.00664 -0.20703 D38 -2.27604 -0.00073 0.00299 0.00908 0.01206 -2.26398 D39 -3.06965 -0.00031 -0.00273 0.00547 0.00276 -3.06689 D40 -1.10758 0.00004 -0.00432 0.01511 0.01071 -1.09687 D41 1.22696 -0.00049 -0.00138 -0.00237 -0.00368 1.22328 D42 -2.92789 -0.00015 -0.01696 0.04388 0.02703 -2.90086 D43 -0.84791 -0.00004 -0.01962 0.05151 0.03202 -0.81589 D44 1.25250 0.00011 -0.01937 0.05212 0.03286 1.28536 D45 0.63518 -0.00028 0.02986 -0.09059 -0.06086 0.57433 D46 2.71517 -0.00017 0.02720 -0.08296 -0.05587 2.65930 D47 -1.46760 -0.00002 0.02745 -0.08235 -0.05503 -1.52263 D48 -2.59387 -0.00001 -0.00728 0.02680 0.01952 -2.57435 D49 0.55209 -0.00011 -0.00401 0.01212 0.00811 0.56020 D50 1.59794 0.00014 -0.00776 0.02922 0.02146 1.61940 D51 -1.53928 0.00003 -0.00449 0.01454 0.01005 -1.52923 D52 -0.46576 0.00013 -0.00708 0.02781 0.02073 -0.44503 D53 2.68021 0.00002 -0.00381 0.01313 0.00932 2.68953 D54 2.83704 0.00007 0.00401 -0.00481 -0.00081 2.83623 D55 0.15083 0.00027 0.00787 -0.00313 0.00474 0.15558 D56 -0.30001 -0.00004 0.00740 -0.02005 -0.01266 -0.31267 D57 -2.98622 0.00016 0.01126 -0.01837 -0.00710 -2.99333 D58 -1.92792 0.00006 -0.00228 0.00571 0.00343 -1.92449 D59 2.17395 0.00025 0.00043 -0.00201 -0.00159 2.17235 D60 0.05642 0.00023 -0.00038 0.00348 0.00310 0.05952 D61 0.76721 -0.00023 -0.00719 0.00612 -0.00107 0.76614 D62 -1.41411 -0.00004 -0.00449 -0.00160 -0.00609 -1.42020 D63 2.75154 -0.00006 -0.00530 0.00389 -0.00140 2.75015 D64 -1.03066 -0.00010 0.00757 -0.01643 -0.00886 -1.03952 D65 -2.95541 0.00010 0.00178 -0.00129 0.00049 -2.95491 D66 0.94315 0.00014 0.01027 -0.02300 -0.01273 0.93042 D67 1.15407 0.00000 0.00643 -0.01216 -0.00573 1.14835 D68 -0.77068 0.00020 0.00064 0.00298 0.00362 -0.76705 D69 3.12788 0.00024 0.00913 -0.01873 -0.00960 3.11828 D70 -3.02815 -0.00024 0.00597 -0.01765 -0.01168 -3.03983 D71 1.33028 -0.00004 0.00017 -0.00250 -0.00232 1.32796 D72 -1.05435 0.00000 0.00866 -0.02421 -0.01555 -1.06989 D73 -1.00230 -0.00002 -0.00958 0.03244 0.02285 -0.97945 D74 1.15060 0.00002 -0.01025 0.03103 0.02077 1.17137 D75 -3.13987 -0.00030 -0.01146 0.03283 0.02137 -3.11850 D76 3.13373 0.00004 -0.00841 0.02498 0.01656 -3.13290 D77 -0.99656 0.00008 -0.00909 0.02357 0.01448 -0.98208 D78 0.99616 -0.00024 -0.01029 0.02537 0.01508 1.01124 D79 1.08025 0.00015 -0.00841 0.03013 0.02172 1.10197 D80 -3.05004 0.00018 -0.00908 0.02872 0.01964 -3.03040 D81 -1.05732 -0.00013 -0.01029 0.03052 0.02024 -1.03708 D82 -0.52429 -0.00025 -0.00573 0.00918 0.00346 -0.52083 D83 2.66032 -0.00012 -0.00349 0.00625 0.00276 2.66308 D84 -2.67961 -0.00019 -0.00281 0.00606 0.00325 -2.67635 D85 0.50501 -0.00006 -0.00058 0.00313 0.00255 0.50756 D86 1.59769 0.00003 -0.00121 0.00170 0.00050 1.59819 D87 -1.50088 0.00016 0.00102 -0.00123 -0.00020 -1.50109 D88 -3.09057 0.00003 0.00007 -0.00052 -0.00046 -3.09103 D89 0.08350 0.00004 0.00050 -0.00149 -0.00100 0.08250 D90 0.00842 -0.00010 -0.00215 0.00239 0.00023 0.00866 D91 -3.10069 -0.00009 -0.00172 0.00141 -0.00031 -3.10100 D92 3.08898 0.00001 0.00007 0.00019 0.00026 3.08925 D93 -0.05117 -0.00002 -0.00014 0.00028 0.00014 -0.05103 D94 -0.01191 0.00010 0.00215 -0.00258 -0.00043 -0.01234 D95 3.13112 0.00008 0.00195 -0.00250 -0.00055 3.13057 D96 0.00089 0.00003 0.00082 -0.00102 -0.00020 0.00068 D97 -3.13547 0.00006 0.00118 -0.00119 -0.00001 -3.13548 D98 3.11038 0.00002 0.00040 -0.00008 0.00032 3.11071 D99 -0.02597 0.00005 0.00077 -0.00024 0.00052 -0.02545 D100 0.00603 -0.00003 -0.00079 0.00138 0.00059 0.00662 D101 -3.13971 -0.00004 -0.00053 0.00022 -0.00031 -3.14002 D102 -3.13700 0.00000 -0.00059 0.00130 0.00072 -3.13629 D103 0.00044 -0.00002 -0.00032 0.00013 -0.00019 0.00026 D104 -0.00699 0.00004 0.00060 -0.00025 0.00035 -0.00664 D105 -3.14073 0.00001 0.00026 -0.00034 -0.00007 -3.14081 D106 3.12932 0.00002 0.00023 -0.00007 0.00015 3.12948 D107 -0.00442 -0.00002 -0.00010 -0.00017 -0.00027 -0.00469 D108 0.00358 -0.00005 -0.00061 0.00007 -0.00054 0.00304 D109 3.13732 -0.00001 -0.00028 0.00017 -0.00011 3.13721 D110 -3.13385 -0.00003 -0.00087 0.00124 0.00037 -3.13349 D111 -0.00011 0.00001 -0.00054 0.00134 0.00080 0.00069 Item Value Threshold Converged? Maximum Force 0.010130 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.314424 0.001800 NO RMS Displacement 0.052418 0.001200 NO Predicted change in Energy=-8.034821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542124 -3.479719 -1.669798 2 6 0 0.668133 -3.102989 -0.843742 3 8 0 1.790646 -3.374413 -1.224557 4 7 0 0.406157 -2.469120 0.306688 5 6 0 1.429101 -1.777683 1.082186 6 6 0 2.133714 -2.724895 2.060535 7 8 0 2.009797 -2.614048 3.255599 8 6 0 0.792790 -0.618313 1.848700 9 8 0 0.198384 0.285153 0.955483 10 1 0 -0.533323 -2.118314 0.423974 11 7 0 2.934441 -3.642798 1.490641 12 6 0 3.525694 -4.703165 2.268504 13 1 0 2.877785 -3.742175 0.499781 14 6 0 -0.576479 4.995196 0.849756 15 6 0 -1.428210 3.987676 0.103419 16 8 0 -2.550765 4.259009 -0.241616 17 7 0 -0.823970 2.806614 -0.134085 18 6 0 -1.545433 1.597280 -0.490954 19 15 0 -1.454919 0.407622 0.918096 20 8 0 -1.957947 -0.926392 0.486843 21 8 0 -1.910812 1.048615 2.160699 22 6 0 -1.048825 0.984209 -1.803781 23 6 0 -1.064308 1.873369 -3.035890 24 6 0 -1.983056 2.901206 -3.224055 25 6 0 -0.148694 1.624971 -4.056031 26 6 0 -1.987911 3.643100 -4.396086 27 6 0 -0.153885 2.361176 -5.228914 28 6 0 -1.078845 3.377142 -5.406125 29 1 0 0.053102 2.650280 0.309426 30 1 0 -0.674065 -4.555604 -1.618046 31 1 0 2.174427 -1.384131 0.399416 32 1 0 0.078835 -0.995153 2.568413 33 1 0 1.560981 -0.098192 2.404699 34 1 0 4.310092 -5.172871 1.687150 35 1 0 3.954701 -4.306764 3.177198 36 1 0 0.478705 4.899840 0.619103 37 1 0 -0.036834 0.620236 -1.659286 38 1 0 -2.681356 3.149903 -2.447708 39 1 0 0.579097 0.840772 -3.928733 40 1 0 -2.706207 4.436746 -4.513315 41 1 0 0.566403 2.143870 -5.999894 42 1 0 -1.085863 3.956242 -6.314106 43 1 0 -1.661029 0.107983 -1.992209 44 1 0 -2.588250 1.865529 -0.577299 45 1 0 2.798053 -5.463903 2.544161 46 1 0 -0.344653 -3.221709 -2.703869 47 1 0 -1.442116 -2.986046 -1.329701 48 1 0 -0.710175 4.829759 1.914629 49 1 0 -0.915985 5.992498 0.604401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512949 0.000000 3 O 2.377215 1.216030 0.000000 4 N 2.413927 1.339369 2.254124 0.000000 5 C 3.788941 2.458599 2.828661 1.458045 0.000000 6 C 4.652447 3.275013 3.366214 2.475046 1.533250 7 O 5.614377 4.340936 4.549503 3.359872 2.400091 8 C 4.727522 3.665842 4.246965 2.439830 1.528586 9 O 4.649162 3.864891 4.547559 2.837274 2.405413 10 H 2.497475 2.005039 3.113883 1.009675 2.097708 11 N 4.701221 3.298013 2.958479 3.028446 2.431365 12 C 5.792598 4.517997 4.120370 4.309431 3.789656 13 H 4.058539 2.663865 2.071343 2.786915 2.509404 14 C 8.841579 8.366457 8.941835 7.548279 7.067410 15 C 7.726023 7.454482 8.144011 6.715388 6.508578 16 O 8.121714 8.057473 8.836467 7.369650 7.350744 17 N 6.477332 6.136236 6.799297 5.435150 5.250850 18 C 5.307750 5.207385 6.032025 4.580452 4.765816 19 P 4.758341 4.464954 5.424799 3.480383 3.622162 20 O 3.629757 3.661192 4.793084 2.828684 3.542771 21 O 6.087020 5.737023 6.687594 4.602190 4.506236 22 C 4.494591 4.535947 5.234089 4.300760 4.700742 23 C 5.549273 5.707101 6.242668 5.673826 6.042005 24 C 6.723704 6.981765 7.590930 6.856740 7.216546 25 C 5.648606 5.774046 6.064002 6.008557 6.361507 26 C 7.762570 8.073626 8.577971 8.075078 8.430441 27 C 6.850845 7.054257 7.260375 7.368058 7.711419 28 C 7.827180 8.115379 8.444110 8.307842 8.657956 29 H 6.469042 5.899845 6.455160 5.131560 4.700786 30 H 1.085181 2.123942 2.761313 3.037251 4.408107 31 H 4.006593 2.601700 2.597268 2.076675 1.084698 32 H 4.951878 4.053769 4.793516 2.719397 2.155097 33 H 5.697307 4.514239 4.894677 3.369951 2.141757 34 H 6.138393 4.894251 4.249717 4.945367 4.493705 35 H 6.663244 5.330907 4.992781 4.920257 4.142943 36 H 8.746323 8.137634 8.578085 7.375936 6.760697 37 H 4.130988 3.876145 4.414283 3.688552 3.926150 38 H 7.009517 7.272581 8.003849 6.978026 7.323737 39 H 5.002656 5.007829 5.152495 5.378111 5.717354 40 H 8.685577 9.038779 9.594364 8.978319 9.328962 41 H 7.183544 7.357023 7.399599 7.815263 8.141173 42 H 8.784005 9.101325 9.376370 9.345924 9.690618 43 H 3.771936 4.129687 4.962906 4.024878 4.749373 44 H 5.826822 5.946527 6.859348 5.342011 5.671507 45 H 5.731599 4.646328 4.425390 4.438038 4.195189 46 H 1.083912 2.121297 2.602150 3.192735 4.423305 47 H 1.081371 2.168635 3.257704 2.522121 3.939699 48 H 9.051176 8.510983 9.133292 7.556805 6.994838 49 H 9.748572 9.345290 9.920180 8.569462 8.130402 6 7 8 9 10 6 C 0.000000 7 O 1.206573 0.000000 8 C 2.506121 2.728265 0.000000 9 O 3.745268 4.120329 1.402642 0.000000 10 H 3.187375 3.838139 2.457320 2.567985 0.000000 11 N 1.344801 2.242402 3.723223 4.816762 3.935380 12 C 2.427841 2.763460 4.932648 6.138267 5.153578 13 H 2.006104 3.101710 3.990652 4.858623 3.778667 14 C 8.271091 8.389130 5.863811 4.774527 7.126372 15 C 7.847052 8.083248 5.403146 4.132857 6.179539 16 O 8.718897 8.959249 6.271925 4.978193 6.721855 17 N 6.645438 6.993122 4.274982 2.930893 4.964959 18 C 6.223135 6.664203 3.981220 2.618159 3.958168 19 P 4.898583 5.157389 2.640220 1.658255 2.733834 20 O 4.738440 5.124176 3.084820 2.517385 1.858544 21 O 5.532413 5.475863 3.191465 2.546395 3.865634 22 C 6.230486 6.920979 4.393204 3.107692 3.854126 23 C 7.572644 8.316842 5.789345 4.477486 5.309062 24 C 8.748011 9.399298 6.769429 5.391749 6.372238 25 C 7.844942 8.722860 6.386279 5.199120 5.850689 26 C 9.961281 10.662170 8.055389 6.685432 7.651320 27 C 9.178088 10.070815 7.737322 6.533049 7.222530 28 C 10.163976 10.975405 8.491122 7.187612 8.030422 29 H 6.023939 6.342061 3.687845 2.456079 4.805882 30 H 4.976653 5.892806 5.447224 5.551319 3.182772 31 H 2.135093 3.114093 2.143787 2.645839 2.805626 32 H 2.733583 2.611831 1.081539 2.062770 2.496968 33 H 2.710358 2.693510 1.081563 2.025796 3.519982 34 H 3.296759 3.781397 5.756866 6.872517 5.863838 35 H 2.658052 2.579552 5.036592 6.334953 5.701922 36 H 7.934316 8.108876 5.662206 4.635415 7.093431 37 H 5.453279 6.229397 3.811593 2.646625 3.476511 38 H 8.833029 9.367911 6.687919 5.299189 6.372967 39 H 7.141580 8.099217 5.962661 4.930439 5.379566 40 H 10.859532 11.502626 8.847137 7.455208 8.489232 41 H 9.546301 10.506442 8.323541 7.208852 7.787277 42 H 11.186505 12.013786 9.543966 8.244581 9.088853 43 H 6.232978 6.958728 4.615334 3.489655 3.473623 44 H 7.094160 7.476613 4.846273 3.551385 4.593068 45 H 2.859616 3.041244 5.290037 6.506444 5.175541 46 H 5.393391 6.436454 5.366314 5.097433 3.322119 47 H 4.934416 5.751440 4.550076 4.314400 2.157368 48 H 8.073524 8.037830 5.651968 4.732746 7.108379 49 H 9.349542 9.468985 6.940534 5.825708 8.121839 11 12 13 14 15 11 N 0.000000 12 C 1.441884 0.000000 13 H 0.997441 2.114632 0.000000 14 C 9.346242 10.625389 9.401919 0.000000 15 C 8.898385 10.235208 8.857161 1.515771 0.000000 16 O 9.773779 11.115063 9.697307 2.372945 1.205322 17 N 7.639391 9.004931 7.549265 2.412279 1.347747 18 C 7.173172 8.545557 7.004012 3.779181 2.465972 19 P 6.000016 7.262937 6.013994 4.671420 3.671676 20 O 5.685238 6.892652 5.595811 6.091417 4.957388 21 O 6.777522 7.915187 6.974308 4.367439 3.619860 22 C 6.937494 8.357988 6.562269 4.832430 3.578010 23 C 8.179705 9.615379 7.718510 5.008196 3.802365 24 C 9.446382 10.878464 9.034890 4.791574 3.544058 25 C 8.247466 9.671927 7.662980 5.967258 4.951824 26 C 10.581466 12.019848 10.108749 5.598139 4.547257 27 C 9.525643 10.938715 8.902800 6.638288 5.718669 28 C 10.627860 12.057905 10.060782 6.481243 5.554266 29 H 7.021411 8.364809 6.991320 2.487360 2.006328 30 H 4.849584 5.724074 4.214558 9.864956 8.747561 31 H 2.621063 4.041707 2.462754 6.961760 6.474791 32 H 4.040557 5.071502 4.433902 6.266379 5.759859 33 H 3.909748 5.008435 4.317557 5.738396 5.561067 34 H 2.066919 1.083456 2.346964 11.312356 10.924831 35 H 2.079965 1.080234 2.940590 10.605426 10.354786 36 H 8.931231 10.208936 8.969629 1.084301 2.175844 37 H 6.076510 7.513837 5.673377 5.072158 4.047556 38 H 9.653422 11.065297 9.332335 4.325377 2.963189 39 H 7.417525 8.821759 6.774888 6.436502 5.494592 40 H 11.538779 12.975655 11.099858 5.797425 4.811358 41 H 9.757113 11.135785 9.068285 7.506927 6.680459 42 H 11.611302 13.035067 11.018402 7.256708 6.426727 43 H 6.878731 8.258506 6.452485 5.756550 4.415640 44 H 8.069582 9.414172 7.904681 3.984787 2.512485 45 H 2.108300 1.088196 2.673985 11.119858 10.637240 46 H 5.340757 6.472927 4.573660 8.955418 7.812182 47 H 5.247847 6.369828 4.751871 8.318629 7.119468 48 H 9.232942 10.437646 9.399644 1.085909 2.122536 49 H 10.413940 11.700212 10.448325 1.081700 2.129007 16 17 18 19 20 16 O 0.000000 17 N 2.258946 0.000000 18 C 2.856163 1.452705 0.000000 19 P 4.168812 2.694502 1.846321 0.000000 20 O 5.269769 3.950542 2.737731 1.489499 0.000000 21 O 4.060454 3.088335 2.732361 1.470636 2.589336 22 C 3.926894 2.481854 1.531662 2.811757 3.118310 23 C 3.963433 3.057644 2.604689 4.234973 4.587690 24 C 3.325787 3.301566 3.059670 4.863569 5.331219 25 C 5.220906 4.151378 3.829024 5.284894 5.515483 26 C 4.237425 4.496568 4.430714 6.244433 6.687612 27 C 5.849781 5.157975 4.996820 6.579878 6.836126 28 C 5.442094 5.308942 5.248287 6.996803 7.349850 29 H 3.109949 0.995188 2.074785 2.770221 4.107113 30 H 9.116686 7.511782 6.315663 5.628087 4.387493 31 H 7.388057 5.180478 4.849632 4.080632 4.158568 32 H 6.512855 4.750998 4.326509 2.654002 2.913098 33 H 6.549400 4.535560 4.572662 3.400219 4.092303 34 H 11.821669 9.661659 9.212288 8.060316 7.665613 35 H 11.286357 9.186971 8.863664 7.522830 7.322864 36 H 3.213906 2.577955 4.029425 4.899829 6.316624 37 H 4.644384 2.779581 2.143708 2.949419 3.269343 38 H 2.472653 2.986734 2.744057 4.511418 5.074553 39 H 5.922433 4.498054 4.111479 5.274144 5.390434 40 H 4.278220 5.037639 5.058592 6.877484 7.370530 41 H 6.881011 6.064659 5.925119 7.413427 7.607668 42 H 6.254018 6.291494 6.299604 8.064345 8.417455 43 H 4.592082 3.381701 2.117813 2.932940 2.702552 44 H 2.417196 2.048112 1.080222 2.376160 3.053604 45 H 11.441391 9.417723 8.828255 7.430119 6.887750 46 H 8.178677 6.570708 5.437050 5.246271 4.248746 47 H 7.409713 5.946974 4.660584 4.070594 2.794296 48 H 2.891872 2.881544 4.115022 4.593802 6.060427 49 H 2.528485 3.271650 4.573178 5.619582 6.997896 21 22 23 24 25 21 O 0.000000 22 C 4.057618 0.000000 23 C 5.329289 1.519519 0.000000 24 C 5.694987 2.562195 1.391385 0.000000 25 C 6.487293 2.508673 1.393104 2.384501 0.000000 26 C 7.051860 3.830357 2.415600 1.387115 2.751582 27 C 7.708176 3.798485 2.424083 2.767121 1.384803 28 C 7.960592 4.324802 2.807055 2.409469 2.399591 29 H 3.138391 2.907865 3.611557 4.085877 4.488786 30 H 6.871369 5.555581 6.595018 7.739299 6.664780 31 H 5.070458 4.566451 5.736030 6.984148 5.856842 32 H 2.881304 4.930068 6.398704 7.279127 7.127418 33 H 3.664430 5.068923 6.354463 7.296537 6.901689 34 H 8.810832 8.877738 10.041951 11.354046 9.953670 35 H 8.007346 8.822688 10.098860 11.322006 10.214839 36 H 4.787301 4.851379 4.989930 4.982436 5.742411 37 H 4.276398 1.085119 2.126284 3.382175 2.601229 38 H 5.123140 2.787477 2.142508 1.073400 3.365486 39 H 6.582099 2.680696 2.136400 3.362527 1.077429 40 H 7.526921 4.691321 3.383713 2.131436 3.828323 41 H 8.598340 4.643398 3.393775 3.844292 2.135234 42 H 8.997619 5.401609 3.884009 3.386218 3.378167 43 H 4.265421 1.085390 2.135868 3.069730 2.974520 44 H 2.936478 2.156574 2.892599 2.905891 4.255688 45 H 8.045703 8.676475 9.994517 11.229709 10.124129 46 H 6.659769 4.358413 5.156351 6.359642 5.035578 47 H 5.355469 4.017755 5.164081 6.208134 5.510652 48 H 3.974812 5.359991 5.776963 5.634324 6.799611 49 H 5.277663 5.558772 5.499178 5.035057 6.433014 26 27 28 29 30 26 C 0.000000 27 C 2.387590 0.000000 28 C 1.384670 1.385332 0.000000 29 H 5.224297 5.549742 5.871725 0.000000 30 H 8.755710 7.819898 8.800106 7.494577 0.000000 31 H 8.099072 7.150277 8.182775 4.559012 4.716175 32 H 8.619112 8.492197 9.167903 4.288691 5.547081 33 H 8.534786 8.201298 8.947379 3.770671 6.406749 34 H 12.425456 11.158892 12.347385 9.012312 6.012250 35 H 12.484776 11.489326 12.571891 8.476264 6.669465 36 H 5.728500 6.406581 6.406866 2.310316 9.784638 37 H 4.520452 3.973262 4.767087 2.829310 5.215083 38 H 2.126096 3.839961 3.372225 3.915185 8.005773 39 H 3.828968 2.130577 3.371147 4.638209 6.002547 40 H 1.076831 3.366663 2.137329 5.836444 9.663050 41 H 3.368147 1.077241 2.140179 6.350390 8.100760 42 H 2.142557 2.142536 1.076957 6.846456 9.730061 43 H 4.287486 4.221921 4.762474 3.833933 4.781542 44 H 4.254798 5.273454 5.280231 2.894626 6.780723 45 H 12.410077 11.417814 12.506057 8.852613 5.495869 46 H 7.258753 6.130322 7.168407 6.611990 1.751229 47 H 7.324356 6.742120 7.565670 6.057276 1.771033 48 H 6.547205 7.578493 7.472580 2.812365 10.028267 49 H 5.627928 6.913383 6.556907 3.492358 10.782405 31 32 33 34 35 31 H 0.000000 32 H 3.040947 0.000000 33 H 2.459901 1.740144 0.000000 34 H 4.535843 6.011113 5.815914 0.000000 35 H 4.407633 5.134172 4.902931 1.759741 0.000000 36 H 6.512452 6.221789 5.416641 10.829578 10.167987 37 H 3.625661 4.527284 4.425508 7.978376 7.974914 38 H 7.227877 7.068353 7.217575 11.629529 11.457692 39 H 5.121343 6.770066 6.477508 9.034510 9.401388 40 H 9.046443 9.349484 9.307710 13.417114 13.414941 41 H 7.482226 9.138221 8.755182 11.253469 11.717946 42 H 9.177170 10.235819 9.973052 13.284469 13.556157 43 H 4.759937 5.004329 5.454966 8.779486 8.817550 44 H 5.847850 5.019198 5.473995 10.112068 9.746982 45 H 4.651170 5.231105 5.508235 1.762223 1.754292 46 H 4.399186 5.738802 6.283730 6.689897 7.365374 47 H 4.316870 4.633814 5.595001 6.853574 7.154165 48 H 7.016354 5.914353 5.448212 11.194080 10.335918 49 H 8.000458 7.326274 6.817106 12.375366 11.679798 36 37 38 39 40 36 H 0.000000 37 H 4.875638 0.000000 38 H 4.738523 3.743570 0.000000 39 H 6.096632 2.361863 4.260994 0.000000 40 H 6.058039 5.462305 2.433786 4.905709 0.000000 41 H 7.170369 4.639637 4.917120 2.447025 4.263470 42 H 7.169912 5.822091 4.259673 4.262422 2.469666 43 H 5.861681 1.735296 3.240652 3.050455 5.117281 44 H 4.477124 3.038285 2.270841 4.723804 4.702903 45 H 10.793164 7.919741 11.363993 9.304357 13.346449 46 H 8.813604 3.993300 6.791409 4.342506 8.216018 47 H 8.347131 3.884419 6.358893 5.048248 8.175033 48 H 1.759754 5.562944 5.073210 7.191601 6.742186 49 H 1.771801 5.895625 4.529046 7.023166 5.640593 41 42 43 44 45 41 H 0.000000 42 H 2.472530 0.000000 43 H 5.016755 5.815386 0.000000 44 H 6.279638 6.288021 2.439401 0.000000 45 H 11.655872 13.501586 8.456239 9.616462 0.000000 46 H 6.362644 8.068840 3.650500 5.952815 6.515048 47 H 7.222250 8.553746 3.171727 5.041578 6.255047 48 H 8.454782 8.283493 6.201828 4.303897 10.893276 49 H 7.786279 7.213941 6.474951 4.607034 12.198602 46 47 48 49 46 H 0.000000 47 H 1.774345 0.000000 48 H 9.289255 8.494011 0.000000 49 H 9.806767 9.199556 1.763807 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131789 2.679007 1.882894 2 6 0 -2.710150 2.007988 0.656416 3 8 0 -3.187926 2.667278 -0.246798 4 7 0 -2.656131 0.669715 0.652098 5 6 0 -2.889071 -0.129723 -0.544787 6 6 0 -4.377829 -0.443655 -0.734270 7 8 0 -4.810296 -1.565519 -0.633220 8 6 0 -2.091288 -1.430433 -0.453842 9 8 0 -0.721156 -1.151929 -0.341686 10 1 0 -2.063392 0.240506 1.347715 11 7 0 -5.145035 0.607879 -1.072146 12 6 0 -6.582135 0.499315 -1.116699 13 1 0 -4.728991 1.512230 -1.009322 14 6 0 3.332796 -3.275597 -1.702427 15 6 0 3.235813 -2.331267 -0.520735 16 8 0 4.058935 -2.352540 0.359504 17 7 0 2.182018 -1.491830 -0.556575 18 6 0 1.689591 -0.777120 0.608353 19 15 0 0.049647 -1.474949 1.090559 20 8 0 -0.592007 -0.600039 2.111060 21 8 0 0.142446 -2.932788 1.260456 22 6 0 1.635941 0.737576 0.387433 23 6 0 2.926086 1.425975 -0.025571 24 6 0 4.187174 0.970748 0.346420 25 6 0 2.852815 2.599271 -0.773063 26 6 0 5.328955 1.673163 -0.010005 27 6 0 3.990670 3.304878 -1.126734 28 6 0 5.239700 2.844120 -0.743630 29 1 0 1.499810 -1.652607 -1.263074 30 1 0 -2.948191 3.083424 2.472430 31 1 0 -2.551511 0.433121 -1.408401 32 1 0 -2.445779 -2.027382 0.375444 33 1 0 -2.252978 -2.007989 -1.353877 34 1 0 -6.985719 1.360479 -1.635730 35 1 0 -6.873966 -0.395676 -1.646540 36 1 0 2.948469 -2.838157 -2.617111 37 1 0 0.879488 0.955737 -0.359338 38 1 0 4.290344 0.051289 0.890605 39 1 0 1.887736 2.965784 -1.081518 40 1 0 6.292881 1.295372 0.286109 41 1 0 3.900841 4.209807 -1.704213 42 1 0 6.128952 3.385775 -1.018724 43 1 0 1.281321 1.177431 1.314171 44 1 0 2.355510 -1.009848 1.426442 45 1 0 -7.021108 0.459302 -0.121776 46 1 0 -1.515732 3.510293 1.559934 47 1 0 -1.548666 1.998227 2.487765 48 1 0 2.749378 -4.163095 -1.476218 49 1 0 4.366985 -3.561322 -1.839857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2867688 0.1069233 0.0879571 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2656.5444549326 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74019637 A.U. after 13 cycles Convg = 0.3853D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062662 -0.000803079 0.000784348 2 6 0.002513544 0.004537075 -0.000974949 3 8 0.000375711 -0.001805473 0.001650418 4 7 0.000370874 -0.000339348 -0.000373450 5 6 -0.001193374 -0.001176949 -0.000900535 6 6 -0.000590742 0.004729016 0.004180036 7 8 -0.000033793 -0.002215424 -0.001894775 8 6 -0.000895269 0.000351161 0.000994221 9 8 0.000918744 0.001619095 -0.001998667 10 1 -0.000250352 0.001351471 0.001255374 11 7 0.001205210 -0.002739866 -0.000499582 12 6 -0.000342584 -0.001667072 0.000144871 13 1 -0.000768386 -0.000154313 -0.001869170 14 6 -0.000821324 0.000292086 0.000340384 15 6 0.000702916 0.000933140 -0.001010595 16 8 0.000157436 -0.000424207 0.000964734 17 7 0.000528345 0.000810428 0.000442374 18 6 -0.001857834 -0.001650380 0.000781173 19 15 0.004847793 -0.002015189 0.002244170 20 8 -0.003398414 -0.001009669 -0.001930870 21 8 -0.002012610 0.001238849 -0.000563498 22 6 0.000383653 -0.000648880 -0.000723836 23 6 0.000028301 0.000088450 -0.000198915 24 6 -0.000576394 0.000051420 -0.000207686 25 6 0.000177455 -0.000430679 -0.000002744 26 6 -0.000272075 0.000156532 0.000063920 27 6 0.000245501 -0.000009834 -0.000184122 28 6 0.000065543 0.000063560 -0.000149467 29 1 0.000463958 0.000257985 0.001000576 30 1 -0.000520471 -0.000205598 -0.000107334 31 1 -0.000285289 -0.000196400 -0.000498397 32 1 0.000269794 0.000069327 -0.000469969 33 1 0.000341903 -0.000320034 0.000016793 34 1 -0.000185606 0.000337893 -0.000352261 35 1 -0.000093550 0.000962607 -0.000139263 36 1 0.000046082 -0.000146555 -0.000107662 37 1 -0.000429016 -0.000049992 0.000240868 38 1 0.000239263 -0.000129611 -0.000545008 39 1 -0.000234569 0.000193723 -0.000089153 40 1 0.000230311 -0.000187197 0.000054331 41 1 -0.000220398 0.000035861 0.000259900 42 1 -0.000027623 -0.000155500 0.000303318 43 1 0.000353787 -0.000326202 -0.000510189 44 1 -0.000242181 0.000398490 -0.000131742 45 1 0.000571056 0.000536608 -0.000017049 46 1 0.000032027 0.000007404 0.000783551 47 1 -0.000216654 -0.000363832 -0.000373495 48 1 0.000210170 0.000371881 -0.000104285 49 1 0.000251794 -0.000222783 0.000423309 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847793 RMS 0.001147748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004174785 RMS 0.001025510 Search for a local minimum. Step number 18 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 16 18 Trust test= 1.36D-01 RLast= 4.85D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00173 0.00251 0.00328 0.00355 0.00444 Eigenvalues --- 0.00649 0.00690 0.01039 0.01142 0.01200 Eigenvalues --- 0.01431 0.01721 0.01913 0.01961 0.01968 Eigenvalues --- 0.01982 0.01999 0.02020 0.02051 0.02145 Eigenvalues --- 0.02154 0.02218 0.02456 0.02733 0.02828 Eigenvalues --- 0.03379 0.03535 0.03903 0.04264 0.04549 Eigenvalues --- 0.04856 0.05076 0.05256 0.05282 0.05309 Eigenvalues --- 0.05550 0.05969 0.06913 0.06981 0.07032 Eigenvalues --- 0.07358 0.07456 0.07493 0.07586 0.07695 Eigenvalues --- 0.07751 0.09395 0.10017 0.11434 0.12453 Eigenvalues --- 0.13500 0.14649 0.15124 0.15274 0.15462 Eigenvalues --- 0.15614 0.15903 0.15983 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16015 Eigenvalues --- 0.16019 0.16153 0.16235 0.16581 0.16941 Eigenvalues --- 0.18497 0.19162 0.19385 0.20102 0.20978 Eigenvalues --- 0.21821 0.22001 0.22003 0.22478 0.22890 Eigenvalues --- 0.23518 0.23702 0.24687 0.24960 0.24978 Eigenvalues --- 0.25182 0.25372 0.25661 0.25749 0.26618 Eigenvalues --- 0.28603 0.28707 0.29288 0.29431 0.29989 Eigenvalues --- 0.30331 0.30783 0.32674 0.32698 0.33671 Eigenvalues --- 0.33774 0.34803 0.34843 0.34870 0.34898 Eigenvalues --- 0.35262 0.36241 0.39105 0.39305 0.40865 Eigenvalues --- 0.41959 0.42886 0.44756 0.45572 0.46431 Eigenvalues --- 0.46977 0.48849 0.50041 0.50044 0.50052 Eigenvalues --- 0.50056 0.50059 0.50066 0.50073 0.50081 Eigenvalues --- 0.50323 0.50585 0.51768 0.53244 0.53888 Eigenvalues --- 0.56145 0.57037 0.58676 0.59266 0.61038 Eigenvalues --- 0.74798 0.87089 0.88604 0.89626 0.92078 Eigenvalues --- 1.357561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20922007D-04. Quartic linear search produced a step of -0.45903. Iteration 1 RMS(Cart)= 0.03184754 RMS(Int)= 0.00039717 Iteration 2 RMS(Cart)= 0.00046414 RMS(Int)= 0.00023151 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85906 0.00036 0.00075 -0.00043 0.00032 2.85938 R2 2.05069 0.00026 0.00017 0.00019 0.00036 2.05105 R3 2.04830 -0.00074 -0.00002 -0.00004 -0.00006 2.04824 R4 2.04350 -0.00010 -0.00018 0.00025 0.00008 2.04357 R5 2.29796 0.00023 0.00048 0.00026 0.00074 2.29871 R6 2.53104 -0.00175 -0.00329 0.00146 -0.00183 2.52921 R7 2.75531 -0.00411 -0.00357 0.00049 -0.00308 2.75223 R8 1.90801 0.00085 0.00247 -0.00079 0.00168 1.90969 R9 2.89742 -0.00026 0.00088 0.00154 0.00243 2.89985 R10 2.88861 -0.00078 -0.00062 0.00045 -0.00017 2.88844 R11 2.04978 0.00005 -0.00014 -0.00004 -0.00019 2.04960 R12 2.28009 -0.00208 -0.00423 0.00230 -0.00193 2.27816 R13 2.54130 0.00325 0.00959 -0.00289 0.00670 2.54801 R14 2.65061 0.00038 0.00196 0.00020 0.00217 2.65278 R15 2.04381 -0.00051 -0.00071 -0.00040 -0.00111 2.04270 R16 2.04386 0.00010 0.00059 -0.00034 0.00025 2.04411 R17 3.13365 0.00096 -0.00108 0.00144 0.00036 3.13400 R18 2.72477 -0.00034 -0.00011 0.00150 0.00139 2.72616 R19 1.88489 0.00192 0.00303 0.00069 0.00372 1.88861 R20 2.04743 -0.00009 -0.00017 -0.00007 -0.00023 2.04720 R21 2.04135 0.00020 0.00035 0.00015 0.00050 2.04185 R22 2.05639 -0.00076 -0.00118 0.00043 -0.00075 2.05565 R23 2.86439 0.00029 0.00087 -0.00035 0.00053 2.86492 R24 2.04903 0.00008 0.00023 -0.00010 0.00013 2.04916 R25 2.05207 -0.00018 -0.00043 0.00053 0.00010 2.05217 R26 2.04412 -0.00038 -0.00025 0.00005 -0.00019 2.04392 R27 2.27773 -0.00052 -0.00090 0.00038 -0.00052 2.27720 R28 2.54687 0.00055 0.00103 0.00024 0.00127 2.54815 R29 2.74521 0.00280 -0.00226 0.00424 0.00198 2.74719 R30 1.88063 0.00081 0.00131 -0.00028 0.00102 1.88165 R31 3.48904 -0.00113 -0.00205 0.00066 -0.00140 3.48765 R32 2.89442 0.00198 0.00399 -0.00029 0.00370 2.89813 R33 2.04132 0.00034 0.00042 -0.00012 0.00030 2.04163 R34 2.81475 0.00261 0.00372 -0.00157 0.00216 2.81690 R35 2.77910 0.00069 0.00042 0.00003 0.00045 2.77955 R36 2.87147 0.00038 0.00007 0.00080 0.00087 2.87235 R37 2.05058 -0.00035 -0.00012 0.00005 -0.00008 2.05050 R38 2.05109 0.00015 -0.00007 0.00015 0.00008 2.05117 R39 2.62934 0.00022 -0.00008 0.00022 0.00014 2.62947 R40 2.63258 0.00002 0.00035 -0.00007 0.00029 2.63287 R41 2.62127 -0.00021 -0.00025 0.00016 -0.00010 2.62117 R42 2.02843 -0.00058 -0.00025 -0.00032 -0.00057 2.02786 R43 2.61690 -0.00013 -0.00049 0.00020 -0.00029 2.61661 R44 2.03605 -0.00031 -0.00033 0.00015 -0.00018 2.03587 R45 2.61665 -0.00006 -0.00023 -0.00009 -0.00032 2.61632 R46 2.03491 -0.00030 -0.00033 0.00017 -0.00015 2.03476 R47 2.61790 -0.00008 0.00017 -0.00020 -0.00003 2.61787 R48 2.03569 -0.00034 -0.00039 0.00019 -0.00020 2.03549 R49 2.03515 -0.00034 -0.00041 0.00020 -0.00020 2.03495 A1 1.89451 0.00062 -0.00095 0.00299 0.00204 1.89656 A2 1.89218 -0.00058 -0.00016 -0.00152 -0.00168 1.89050 A3 1.96099 0.00073 0.00456 -0.00307 0.00149 1.96248 A4 1.87931 -0.00001 -0.00047 0.00041 -0.00006 1.87926 A5 1.91391 -0.00060 -0.00004 -0.00119 -0.00123 1.91269 A6 1.92091 -0.00017 -0.00313 0.00253 -0.00060 1.92030 A7 2.10814 0.00088 -0.00072 -0.00063 -0.00155 2.10658 A8 2.01568 -0.00006 -0.00231 -0.00024 -0.00275 2.01293 A9 2.15937 -0.00082 0.00291 0.00079 0.00349 2.16286 A10 2.14605 -0.00313 0.00178 0.00000 0.00189 2.14794 A11 2.03332 0.00329 0.00531 -0.00245 0.00297 2.03628 A12 2.01115 -0.00026 0.00016 -0.00411 -0.00382 2.00733 A13 1.94855 -0.00131 -0.00280 0.00253 -0.00027 1.94829 A14 1.91170 -0.00173 -0.00642 0.00137 -0.00505 1.90664 A15 1.89583 0.00040 0.00080 -0.00475 -0.00396 1.89188 A16 1.91760 0.00349 0.00318 0.00442 0.00764 1.92524 A17 1.88601 -0.00096 0.00386 -0.00371 0.00015 1.88616 A18 1.90338 0.00012 0.00153 -0.00009 0.00145 1.90483 A19 2.12710 0.00370 0.00632 -0.00023 0.00607 2.13317 A20 2.00964 -0.00417 -0.00454 -0.00124 -0.00580 2.00385 A21 2.14551 0.00051 -0.00152 0.00177 0.00024 2.14574 A22 1.92369 -0.00271 -0.00467 0.00110 -0.00358 1.92011 A23 1.92220 0.00016 -0.00109 0.00179 0.00070 1.92290 A24 1.90377 0.00071 0.00119 -0.00077 0.00041 1.90419 A25 1.94814 0.00083 0.00208 -0.00347 -0.00138 1.94676 A26 1.89505 0.00122 0.00124 0.00141 0.00266 1.89771 A27 1.86955 -0.00009 0.00146 -0.00005 0.00141 1.87096 A28 2.07652 -0.00012 0.00275 0.00099 0.00374 2.08025 A29 2.11472 0.00053 -0.01176 0.00842 -0.00132 2.11340 A30 2.04335 -0.00076 -0.01035 0.00072 -0.00755 2.03580 A31 2.07823 0.00028 -0.00741 0.00603 0.00071 2.07895 A32 1.90310 -0.00057 -0.00281 0.00021 -0.00258 1.90052 A33 1.92495 -0.00137 -0.00726 0.00330 -0.00396 1.92099 A34 1.95689 0.00062 0.00550 -0.00289 0.00261 1.95950 A35 1.89962 0.00068 0.00116 -0.00008 0.00112 1.90074 A36 1.89331 0.00026 0.00250 -0.00052 0.00199 1.89530 A37 1.88494 0.00043 0.00095 -0.00001 0.00093 1.88586 A38 1.96452 -0.00043 -0.00168 0.00067 -0.00101 1.96351 A39 1.88851 0.00054 0.00322 -0.00165 0.00157 1.89008 A40 1.90158 0.00048 0.00187 -0.00081 0.00106 1.90263 A41 1.89127 -0.00011 0.00016 -0.00030 -0.00014 1.89113 A42 1.91587 -0.00005 -0.00046 0.00017 -0.00029 1.91558 A43 1.90101 -0.00043 -0.00318 0.00197 -0.00120 1.89981 A44 2.11139 -0.00014 -0.00037 0.00005 -0.00033 2.11106 A45 2.00130 0.00024 0.00083 -0.00096 -0.00014 2.00116 A46 2.17047 -0.00009 -0.00048 0.00095 0.00046 2.17093 A47 2.15334 0.00077 0.00060 -0.00039 0.00019 2.15353 A48 2.04232 -0.00100 -0.00355 -0.00151 -0.00509 2.03724 A49 2.00028 0.00015 0.00241 -0.00309 -0.00072 1.99956 A50 1.90135 -0.00107 -0.00159 -0.00224 -0.00383 1.89752 A51 1.96356 0.00146 0.00070 0.00081 0.00151 1.96507 A52 1.86748 -0.00011 -0.00029 0.00107 0.00077 1.86825 A53 1.96095 -0.00085 -0.00305 0.00036 -0.00269 1.95826 A54 1.84246 0.00061 0.00232 -0.00050 0.00182 1.84428 A55 1.92185 -0.00006 0.00211 0.00046 0.00256 1.92441 A56 1.68471 -0.00330 -0.00468 0.00086 -0.00384 1.68088 A57 1.85156 0.00342 0.01161 -0.00001 0.01163 1.86319 A58 1.89886 0.00221 0.00652 -0.00075 0.00578 1.90464 A59 1.91725 -0.00181 -0.00570 -0.00058 -0.00627 1.91098 A60 1.92708 -0.00155 -0.00355 -0.00189 -0.00543 1.92164 A61 2.12976 0.00054 -0.00358 0.00217 -0.00131 2.12845 A62 2.04596 0.00194 0.00086 0.00498 0.00584 2.05180 A63 1.89917 -0.00107 -0.00372 -0.00031 -0.00404 1.89513 A64 1.86403 0.00021 0.00529 -0.00308 0.00220 1.86623 A65 1.88994 -0.00014 0.00212 -0.00263 -0.00050 1.88944 A66 1.90274 -0.00114 -0.00298 0.00114 -0.00184 1.90090 A67 1.85289 0.00004 -0.00187 -0.00055 -0.00243 1.85046 A68 2.15154 0.00078 0.00028 0.00186 0.00213 2.15367 A69 2.07458 -0.00069 -0.00027 -0.00160 -0.00188 2.07270 A70 2.05632 -0.00009 -0.00009 -0.00042 -0.00052 2.05581 A71 2.10793 0.00002 0.00029 -0.00003 0.00026 2.10819 A72 2.09776 0.00012 0.00016 0.00024 0.00040 2.09816 A73 2.07706 -0.00014 -0.00047 -0.00021 -0.00068 2.07639 A74 2.12112 0.00003 -0.00014 0.00045 0.00031 2.12143 A75 2.07970 0.00002 0.00013 -0.00021 -0.00008 2.07963 A76 2.08236 -0.00005 0.00001 -0.00024 -0.00023 2.08213 A77 2.10750 -0.00002 -0.00030 0.00032 0.00002 2.10752 A78 2.08118 0.00001 0.00003 -0.00002 0.00001 2.08119 A79 2.09449 0.00001 0.00027 -0.00030 -0.00003 2.09446 A80 2.09524 -0.00001 0.00005 -0.00009 -0.00004 2.09520 A81 2.09027 -0.00003 -0.00020 0.00011 -0.00008 2.09019 A82 2.09766 0.00004 0.00015 -0.00003 0.00012 2.09779 A83 2.07819 0.00008 0.00021 -0.00020 0.00001 2.07820 A84 2.10300 -0.00008 -0.00030 0.00010 -0.00020 2.10280 A85 2.10197 0.00001 0.00009 0.00011 0.00020 2.10217 D1 1.24984 -0.00087 -0.02908 0.00794 -0.02112 1.22872 D2 -1.88879 0.00078 -0.01927 0.03681 0.01752 -1.87127 D3 -0.78690 -0.00087 -0.02794 0.00667 -0.02125 -0.80815 D4 2.35765 0.00077 -0.01813 0.03554 0.01739 2.37505 D5 -2.91372 -0.00073 -0.02683 0.00652 -0.02030 -2.93402 D6 0.23083 0.00091 -0.01702 0.03539 0.01835 0.24918 D7 -2.90102 -0.00055 -0.02381 -0.00218 -0.02597 -2.92700 D8 -0.23077 -0.00074 -0.00543 -0.01899 -0.02448 -0.25525 D9 0.24363 0.00115 -0.01362 0.02765 0.01408 0.25771 D10 2.91388 0.00095 0.00476 0.01084 0.01558 2.92945 D11 -1.52610 0.00246 0.02154 -0.01055 0.01098 -1.51512 D12 2.62914 0.00011 0.02372 -0.01877 0.00498 2.63412 D13 0.55185 0.00074 0.02512 -0.01665 0.00847 0.56032 D14 2.08139 0.00177 0.00222 0.00567 0.00787 2.08926 D15 -0.04655 -0.00058 0.00440 -0.00255 0.00187 -0.04468 D16 -2.12385 0.00004 0.00580 -0.00043 0.00536 -2.11848 D17 -1.96553 0.00004 0.05985 -0.07424 -0.01440 -1.97993 D18 1.22139 -0.00088 0.05220 -0.08132 -0.02912 1.19227 D19 0.15901 -0.00063 0.05203 -0.06775 -0.01571 0.14330 D20 -2.93726 -0.00154 0.04438 -0.07484 -0.03043 -2.96769 D21 2.23389 0.00095 0.05808 -0.06753 -0.00946 2.22442 D22 -0.86238 0.00003 0.05043 -0.07461 -0.02419 -0.88657 D23 -1.04206 0.00036 0.00141 0.00502 0.00643 -1.03563 D24 1.11497 -0.00033 0.00013 0.00259 0.00272 1.11770 D25 -3.12110 0.00006 0.00197 0.00311 0.00508 -3.11602 D26 3.09472 0.00085 0.00706 -0.00196 0.00510 3.09983 D27 -1.03143 0.00015 0.00578 -0.00438 0.00140 -1.03003 D28 1.01569 0.00055 0.00762 -0.00387 0.00375 1.01944 D29 1.03056 -0.00011 -0.00048 0.00001 -0.00047 1.03009 D30 -3.09559 -0.00080 -0.00176 -0.00241 -0.00418 -3.09977 D31 -1.04848 -0.00040 0.00008 -0.00190 -0.00182 -1.05030 D32 -3.00242 -0.00028 0.01280 -0.01521 -0.00222 -3.00465 D33 -0.18804 -0.00006 -0.06551 0.03718 -0.02850 -0.21654 D34 0.18503 -0.00129 0.00491 -0.02231 -0.01723 0.16780 D35 2.99941 -0.00108 -0.07339 0.03007 -0.04351 2.95590 D36 1.93487 -0.00112 -0.00240 -0.00593 -0.00832 1.92655 D37 -0.20703 0.00001 0.00086 -0.00658 -0.00574 -0.21277 D38 -2.26398 -0.00112 -0.00296 -0.00535 -0.00831 -2.27229 D39 -3.06689 -0.00035 -0.00362 -0.00422 -0.00784 -3.07473 D40 -1.09687 -0.00263 -0.00864 -0.00453 -0.01311 -1.10998 D41 1.22328 0.00213 0.00050 -0.00231 -0.00187 1.22141 D42 -2.90086 0.00015 -0.02702 0.01160 -0.01550 -2.91637 D43 -0.81589 -0.00020 -0.03161 0.01362 -0.01810 -0.83399 D44 1.28536 -0.00018 -0.03178 0.01395 -0.01792 1.26745 D45 0.57433 0.00012 0.05366 -0.04085 0.01293 0.58725 D46 2.65930 -0.00023 0.04908 -0.03883 0.01033 2.66963 D47 -1.52263 -0.00021 0.04891 -0.03850 0.01051 -1.51212 D48 -2.57435 -0.00025 -0.01523 0.00948 -0.00575 -2.58010 D49 0.56020 0.00027 -0.00718 0.01688 0.00970 0.56990 D50 1.61940 -0.00020 -0.01653 0.01054 -0.00600 1.61340 D51 -1.52923 0.00032 -0.00848 0.01794 0.00945 -1.51978 D52 -0.44503 -0.00026 -0.01562 0.00957 -0.00604 -0.45107 D53 2.68953 0.00026 -0.00756 0.01697 0.00941 2.69894 D54 2.83623 -0.00011 0.00382 -0.00980 -0.00597 2.83026 D55 0.15558 0.00010 0.00460 0.00345 0.00804 0.16361 D56 -0.31267 0.00043 0.01219 -0.00212 0.01008 -0.30259 D57 -2.99333 0.00064 0.01297 0.01113 0.02409 -2.96923 D58 -1.92449 0.00011 -0.00354 0.00153 -0.00200 -1.92650 D59 2.17235 0.00097 0.00110 0.00217 0.00327 2.17562 D60 0.05952 0.00024 -0.00175 0.00040 -0.00135 0.05817 D61 0.76614 -0.00037 -0.00571 -0.01108 -0.01679 0.74935 D62 -1.42020 0.00049 -0.00108 -0.01044 -0.01152 -1.43172 D63 2.75015 -0.00024 -0.00393 -0.01220 -0.01613 2.73401 D64 -1.03952 0.00027 0.01059 0.00136 0.01196 -1.02756 D65 -2.95491 -0.00162 0.00131 0.00115 0.00245 -2.95246 D66 0.93042 0.00078 0.01470 0.00039 0.01509 0.94551 D67 1.14835 0.00074 0.00817 0.00099 0.00916 1.15750 D68 -0.76705 -0.00114 -0.00111 0.00078 -0.00035 -0.76740 D69 3.11828 0.00126 0.01227 0.00001 0.01230 3.13058 D70 -3.03983 0.00058 0.01050 0.00143 0.01193 -3.02790 D71 1.32796 -0.00130 0.00122 0.00122 0.00242 1.33038 D72 -1.06989 0.00110 0.01460 0.00045 0.01506 -1.05483 D73 -0.97945 -0.00086 -0.01874 -0.00646 -0.02520 -1.00465 D74 1.17137 -0.00050 -0.01837 -0.00655 -0.02493 1.14644 D75 -3.11850 -0.00086 -0.01968 -0.00891 -0.02859 3.13609 D76 -3.13290 0.00010 -0.01485 -0.00438 -0.01922 3.13107 D77 -0.98208 0.00046 -0.01448 -0.00448 -0.01896 -1.00103 D78 1.01124 0.00010 -0.01579 -0.00683 -0.02262 0.98862 D79 1.10197 -0.00008 -0.01721 -0.00427 -0.02149 1.08048 D80 -3.03040 0.00028 -0.01684 -0.00437 -0.02122 -3.05162 D81 -1.03708 -0.00009 -0.01815 -0.00673 -0.02488 -1.06196 D82 -0.52083 -0.00055 -0.00652 -0.01001 -0.01653 -0.53736 D83 2.66308 -0.00037 -0.00427 -0.00528 -0.00955 2.65353 D84 -2.67635 -0.00042 -0.00392 -0.01106 -0.01498 -2.69133 D85 0.50756 -0.00024 -0.00167 -0.00633 -0.00800 0.49956 D86 1.59819 0.00020 -0.00127 -0.00961 -0.01088 1.58731 D87 -1.50109 0.00038 0.00097 -0.00488 -0.00390 -1.50499 D88 -3.09103 0.00005 0.00027 0.00193 0.00221 -3.08882 D89 0.08250 0.00004 0.00089 0.00183 0.00272 0.08522 D90 0.00866 -0.00014 -0.00196 -0.00278 -0.00474 0.00392 D91 -3.10100 -0.00015 -0.00134 -0.00288 -0.00423 -3.10522 D92 3.08925 0.00001 -0.00006 -0.00164 -0.00169 3.08755 D93 -0.05103 -0.00003 -0.00018 -0.00238 -0.00255 -0.05358 D94 -0.01234 0.00015 0.00205 0.00277 0.00483 -0.00752 D95 3.13057 0.00011 0.00193 0.00204 0.00397 3.13453 D96 0.00068 0.00005 0.00080 0.00089 0.00169 0.00237 D97 -3.13548 0.00005 0.00102 0.00126 0.00228 -3.13320 D98 3.11071 0.00006 0.00020 0.00101 0.00121 3.11191 D99 -0.02545 0.00007 0.00042 0.00137 0.00180 -0.02366 D100 0.00662 -0.00006 -0.00095 -0.00086 -0.00181 0.00481 D101 -3.14002 -0.00004 -0.00031 -0.00125 -0.00156 -3.14158 D102 -3.13629 -0.00002 -0.00083 -0.00012 -0.00095 -3.13724 D103 0.00026 -0.00001 -0.00019 -0.00051 -0.00070 -0.00045 D104 -0.00664 0.00004 0.00035 0.00109 0.00144 -0.00520 D105 -3.14081 0.00000 0.00026 0.00002 0.00028 -3.14053 D106 3.12948 0.00004 0.00013 0.00072 0.00085 3.13033 D107 -0.00469 0.00000 0.00003 -0.00035 -0.00032 -0.00501 D108 0.00304 -0.00004 -0.00028 -0.00110 -0.00138 0.00165 D109 3.13721 0.00000 -0.00019 -0.00003 -0.00022 3.13699 D110 -3.13349 -0.00005 -0.00092 -0.00071 -0.00163 -3.13512 D111 0.00069 -0.00001 -0.00083 0.00036 -0.00047 0.00022 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.122764 0.001800 NO RMS Displacement 0.031898 0.001200 NO Predicted change in Energy=-4.427141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539630 -3.479976 -1.645141 2 6 0 0.674845 -3.079284 -0.836426 3 8 0 1.794603 -3.371004 -1.211560 4 7 0 0.413796 -2.443787 0.312188 5 6 0 1.435513 -1.757063 1.090427 6 6 0 2.143563 -2.711337 2.061419 7 8 0 2.037309 -2.606591 3.257703 8 6 0 0.792963 -0.601083 1.856680 9 8 0 0.194042 0.296490 0.958749 10 1 0 -0.524608 -2.087948 0.430586 11 7 0 2.917582 -3.645566 1.473070 12 6 0 3.510642 -4.713038 2.241143 13 1 0 2.812821 -3.757212 0.485458 14 6 0 -0.568203 4.983281 0.893226 15 6 0 -1.415991 3.989880 0.123282 16 8 0 -2.537577 4.266799 -0.219490 17 7 0 -0.815270 2.807505 -0.120364 18 6 0 -1.539923 1.604123 -0.494725 19 15 0 -1.460015 0.404762 0.905748 20 8 0 -1.963234 -0.923198 0.452646 21 8 0 -1.941390 1.038924 2.142513 22 6 0 -1.033141 0.995863 -1.808189 23 6 0 -1.058610 1.876371 -3.046899 24 6 0 -2.001740 2.877974 -3.255352 25 6 0 -0.128944 1.639125 -4.057144 26 6 0 -2.012790 3.608609 -4.434334 27 6 0 -0.140125 2.364030 -5.236825 28 6 0 -1.087045 3.356100 -5.432369 29 1 0 0.051497 2.642133 0.340984 30 1 0 -0.665921 -4.555521 -1.572481 31 1 0 2.178238 -1.361009 0.406425 32 1 0 0.078961 -0.980567 2.574072 33 1 0 1.557979 -0.076860 2.413465 34 1 0 4.261813 -5.205518 1.635491 35 1 0 3.982141 -4.314139 3.127738 36 1 0 0.488316 4.889765 0.667666 37 1 0 -0.016008 0.648737 -1.658735 38 1 0 -2.714860 3.116089 -2.489650 39 1 0 0.615356 0.873108 -3.916127 40 1 0 -2.748898 4.383300 -4.566197 41 1 0 0.592350 2.156511 -5.998819 42 1 0 -1.098992 3.926653 -6.345566 43 1 0 -1.628341 0.107719 -1.995546 44 1 0 -2.581253 1.877090 -0.586083 45 1 0 2.777050 -5.453064 2.553414 46 1 0 -0.350552 -3.240374 -2.685160 47 1 0 -1.440816 -2.985585 -1.309148 48 1 0 -0.708734 4.800879 1.954498 49 1 0 -0.903764 5.985503 0.663440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513117 0.000000 3 O 2.376660 1.216423 0.000000 4 N 2.411192 1.338401 2.255696 0.000000 5 C 3.788529 2.457570 2.834236 1.456417 0.000000 6 C 4.639926 3.269560 3.356981 2.474567 1.534536 7 O 5.607253 4.340696 4.540654 3.367248 2.404359 8 C 4.725101 3.661728 4.253215 2.434087 1.528497 9 O 4.645451 3.853528 4.552202 2.824084 2.403262 10 H 2.499322 2.006678 3.117950 1.010565 2.094505 11 N 4.658645 3.268688 2.922961 3.010126 2.430923 12 C 5.747029 4.492475 4.082524 4.296606 3.790528 13 H 3.981863 2.603441 2.016381 2.740515 2.502711 14 C 8.835771 8.339174 8.933479 7.514205 7.034629 15 C 7.726195 7.434092 8.140782 6.691478 6.487974 16 O 8.126303 8.041468 8.836743 7.350187 7.334047 17 N 6.475596 6.114530 6.795301 5.410524 5.231378 18 C 5.307741 5.191942 6.031981 4.566585 4.760619 19 P 4.737651 4.442001 5.415896 3.460883 3.618242 20 O 3.600621 3.642784 4.783583 2.825277 3.557186 21 O 6.060669 5.716503 6.682433 4.585441 4.508647 22 C 4.505916 4.524198 5.236566 4.291948 4.698386 23 C 5.561001 5.696453 6.248539 5.667029 6.044829 24 C 6.719678 6.964498 7.592037 6.847138 7.223854 25 C 5.673766 5.769098 6.074436 6.004648 6.362319 26 C 7.758726 8.055820 8.578899 8.065314 8.438258 27 C 6.871114 7.046797 7.268874 7.362980 7.713634 28 C 7.834201 8.101920 8.448257 8.300069 8.663405 29 H 6.463308 5.874476 6.450320 5.098889 4.672268 30 H 1.085369 2.125724 2.754546 3.029388 4.397553 31 H 4.010704 2.599489 2.608664 2.072328 1.084600 32 H 4.942819 4.048604 4.794645 2.714636 2.155083 33 H 5.696792 4.511792 4.903894 3.365540 2.142080 34 H 6.065797 4.847431 4.190259 4.917878 4.491872 35 H 6.627413 5.308264 4.950185 4.915142 4.144223 36 H 8.744045 8.111895 8.571941 7.342540 6.727275 37 H 4.161807 3.879641 4.431320 3.692286 3.930990 38 H 6.996635 7.252993 8.003196 6.967856 7.334178 39 H 5.043879 5.010938 5.168925 5.377831 5.714546 40 H 8.674362 9.017947 9.593030 8.967184 9.338669 41 H 7.211511 7.353276 7.410579 7.811750 8.141523 42 H 8.790054 9.087369 9.380123 9.337919 9.696511 43 H 3.765585 4.099416 4.942943 4.000768 4.731579 44 H 5.829922 5.935528 6.861620 5.333591 5.670287 45 H 5.702745 4.641671 4.413072 4.434389 4.195292 46 H 1.083882 2.120190 2.605812 3.194194 4.432302 47 H 1.081412 2.169854 3.259756 2.522273 3.942143 48 H 9.030978 8.473519 9.114290 7.512818 6.953489 49 H 9.749741 9.322660 9.916705 8.538869 8.099498 6 7 8 9 10 6 C 0.000000 7 O 1.205552 0.000000 8 C 2.513804 2.744690 0.000000 9 O 3.750138 4.136509 1.403789 0.000000 10 H 3.188631 3.850325 2.445507 2.545773 0.000000 11 N 1.348348 2.244830 3.732296 4.818921 3.919390 12 C 2.430641 2.764276 4.943861 6.143268 5.143195 13 H 2.006344 3.100111 3.990141 4.849176 3.732008 14 C 8.241693 8.365740 5.828048 4.748824 7.086482 15 C 7.831546 8.078572 5.381551 4.114772 6.150529 16 O 8.706894 8.959015 6.252940 4.961184 6.697571 17 N 6.631175 6.990063 4.256006 2.913485 4.934926 18 C 6.222952 6.678878 3.979245 2.613259 3.939347 19 P 4.902185 5.179886 2.644221 1.658444 2.704509 20 O 4.759345 5.167833 3.109934 2.529351 1.851154 21 O 5.545978 5.510307 3.201251 2.551974 3.836052 22 C 6.229659 6.933153 4.395015 3.106614 3.844556 23 C 7.576007 8.332447 5.797516 4.484460 5.300367 24 C 8.757396 9.424132 6.785799 5.407788 6.358336 25 C 7.843955 8.730736 6.390756 5.202516 5.846995 26 C 9.970546 10.686414 8.072832 6.702655 7.637597 27 C 9.178177 10.079945 7.744699 6.539994 7.217166 28 C 10.168946 10.992389 8.504349 7.200610 8.020488 29 H 5.999690 6.324540 3.655893 2.429813 4.765878 30 H 4.949691 5.868259 5.433697 5.539736 3.181377 31 H 2.136257 3.114662 2.144694 2.643747 2.799000 32 H 2.742437 2.635609 1.080952 2.062374 2.486991 33 H 2.721638 2.709619 1.081697 2.028771 3.509053 34 H 3.299900 3.786082 5.769114 6.875816 5.837883 35 H 2.662025 2.591328 5.056998 6.349181 5.704502 36 H 7.903110 8.081029 5.626365 4.611887 7.054836 37 H 5.458332 6.243768 3.817673 2.649420 3.480429 38 H 8.847339 9.400226 6.709157 5.320086 6.356649 39 H 7.135455 8.099018 5.960712 4.926907 5.381569 40 H 10.871768 11.531686 8.868044 7.475824 8.473037 41 H 9.543042 10.509912 8.327872 7.212911 7.784619 42 H 11.191714 12.030895 9.558071 8.258513 9.078633 43 H 6.215569 6.957089 4.604862 3.476287 3.453302 44 H 7.098367 7.497280 4.847037 3.547825 4.580931 45 H 2.856647 3.024176 5.288076 6.501711 5.170236 46 H 5.387996 6.435929 5.376039 5.107256 3.326598 47 H 4.927850 5.753009 4.549514 4.311396 2.161449 48 H 8.036194 8.006854 5.607661 4.700643 7.057772 49 H 9.320707 9.444798 6.905492 5.801488 8.085704 11 12 13 14 15 11 N 0.000000 12 C 1.442620 0.000000 13 H 0.999409 2.117307 0.000000 14 C 9.324372 10.605304 9.380502 0.000000 15 C 8.882670 10.222419 8.833542 1.516049 0.000000 16 O 9.758537 11.102844 9.669977 2.372745 1.205044 17 N 7.623341 8.991596 7.524996 2.412967 1.348422 18 C 7.162457 8.538132 6.975030 3.780127 2.467616 19 P 5.990856 7.258277 5.979615 4.664582 3.669777 20 O 5.681101 6.893832 5.553684 6.084959 4.954422 21 O 6.782492 7.925872 6.953508 4.359393 3.614067 22 C 6.922264 8.344735 6.530234 4.838731 3.583475 23 C 8.168966 9.605299 7.694334 5.041624 3.826838 24 C 9.440035 10.872961 9.011068 4.868064 3.604803 25 C 8.233623 9.657380 7.642621 5.990200 4.965733 26 C 10.574925 12.013330 10.086931 5.688537 4.612309 27 C 9.512491 10.923964 8.884481 6.679914 5.744734 28 C 10.618166 12.047095 10.041356 6.552104 5.601351 29 H 7.002229 8.347145 6.971183 2.483943 2.004330 30 H 4.790083 5.657934 4.119958 9.852817 8.744261 31 H 2.627463 4.046923 2.480067 6.930363 6.452183 32 H 4.046257 5.081203 4.421092 6.229891 5.739913 33 H 3.933004 5.033561 4.340141 5.695332 5.534241 34 H 2.065622 1.083333 2.349414 11.300073 10.912360 35 H 2.078028 1.080501 2.942639 10.589650 10.350040 36 H 8.910773 10.189412 8.955821 1.084368 2.175438 37 H 6.070848 7.509657 5.657934 5.060207 4.037174 38 H 9.651297 11.064923 9.308533 4.420226 3.045978 39 H 7.400142 8.803390 6.755935 6.436165 5.491581 40 H 11.534488 12.971703 11.077900 5.909375 4.891077 41 H 9.741660 11.117738 9.052539 7.539085 6.698866 42 H 11.601829 13.023999 11.000316 7.334733 6.476919 43 H 6.839873 8.221823 6.388817 5.765415 4.427833 44 H 8.060832 9.409260 7.873347 3.986120 2.514939 45 H 2.110436 1.087801 2.674629 11.084414 10.613969 46 H 5.304315 6.430087 4.508533 8.971105 7.829373 47 H 5.212671 6.332898 4.680752 8.313527 7.121067 48 H 9.204584 10.411528 9.370184 1.085964 2.123978 49 H 10.393059 11.680536 10.429054 1.081597 2.129943 16 17 18 19 20 16 O 0.000000 17 N 2.259581 0.000000 18 C 2.856731 1.453752 0.000000 19 P 4.164448 2.691055 1.845582 0.000000 20 O 5.264761 3.945163 2.732043 1.490641 0.000000 21 O 4.043967 3.084905 2.726838 1.470874 2.589604 22 C 3.935266 2.485613 1.533622 2.810173 3.107932 23 C 3.986945 3.080719 2.611393 4.236764 4.571952 24 C 3.381185 3.352734 3.075229 4.870831 5.310333 25 C 5.237726 4.163459 3.831829 5.284477 5.501665 26 C 4.298084 4.548204 4.445457 6.251933 6.665005 27 C 5.877240 5.179832 5.002440 6.581188 6.819066 28 C 5.487032 5.347168 5.258788 7.001515 7.328949 29 H 3.107568 0.995728 2.075690 2.758523 4.096730 30 H 9.119595 7.506338 6.314005 5.601483 4.356366 31 H 7.369050 5.158983 4.840330 4.074819 4.164805 32 H 6.495007 4.733828 4.326537 2.659114 2.945216 33 H 6.524830 4.513553 4.569493 3.407852 4.118257 34 H 11.806671 9.647194 9.196150 8.046558 7.647784 35 H 11.284642 9.180584 8.867990 7.538058 7.348610 36 H 3.214212 2.579948 4.032412 4.895705 6.312438 37 H 4.638977 2.768697 2.142428 2.953176 3.274233 38 H 2.551311 3.052406 2.765185 4.522683 5.053503 39 H 5.926487 4.494040 4.109209 5.270388 5.381637 40 H 4.353400 5.097792 5.075661 6.887101 7.346086 41 H 6.902927 6.079591 5.928472 7.413088 7.591905 42 H 6.301907 6.331361 6.310381 8.069424 8.395454 43 H 4.612920 3.386183 2.121204 2.921314 2.677422 44 H 2.418059 2.049698 1.080382 2.377074 3.050003 45 H 11.419719 9.396321 8.816535 7.414961 6.884998 46 H 8.198796 6.585665 5.448097 5.235699 4.220885 47 H 7.415343 5.946798 4.662459 4.049763 2.762295 48 H 2.890698 2.879226 4.112033 4.581500 6.049330 49 H 2.530387 3.274424 4.576302 5.613626 6.992644 21 22 23 24 25 21 O 0.000000 22 C 4.053988 0.000000 23 C 5.330160 1.519982 0.000000 24 C 5.702866 2.564138 1.391458 0.000000 25 C 6.486983 2.507819 1.393255 2.384320 0.000000 26 C 7.061394 3.831812 2.415798 1.387064 2.751366 27 C 7.710712 3.798012 2.424294 2.766945 1.384651 28 C 7.967310 4.325309 2.807289 2.409289 2.399417 29 H 3.128479 2.916435 3.646434 4.147896 4.514656 30 H 6.835628 5.568507 6.610397 7.737784 6.695934 31 H 5.073954 4.557666 5.734393 6.989263 5.852123 32 H 2.889014 4.934294 6.407143 7.293822 7.132954 33 H 3.682930 5.068235 6.362171 7.316975 6.903557 34 H 8.816454 8.851701 10.019224 11.335576 9.926429 35 H 8.044512 8.815472 10.092459 11.325950 10.196318 36 H 4.786190 4.858721 5.027078 5.063374 5.768146 37 H 4.278881 1.085077 2.126288 3.385530 2.597304 38 H 5.135154 2.790686 2.142567 1.073098 3.365327 39 H 6.578112 2.678808 2.136412 3.362336 1.077335 40 H 7.539477 4.693097 3.383789 2.131330 3.828026 41 H 8.599426 4.642274 3.393816 3.844012 2.134961 42 H 9.005337 5.402005 3.884133 3.385869 3.377966 43 H 4.253078 1.085433 2.134963 3.066080 2.973816 44 H 2.925265 2.160268 2.893797 2.909055 4.256608 45 H 8.036070 8.667744 9.989815 11.224294 10.121434 46 H 6.644515 4.379578 5.178154 6.362839 5.073555 47 H 5.325524 4.033258 5.177304 6.203520 5.537187 48 H 3.963218 5.361082 5.804234 5.701927 6.817088 49 H 5.266210 5.569758 5.538552 5.120471 6.463379 26 27 28 29 30 26 C 0.000000 27 C 2.387435 0.000000 28 C 1.384499 1.385316 0.000000 29 H 5.291410 5.588024 5.927700 0.000000 30 H 8.755414 7.847551 8.813048 7.482129 0.000000 31 H 8.105230 7.148215 8.185640 4.533481 4.712772 32 H 8.634449 8.499672 9.179833 4.255747 5.525310 33 H 8.557185 8.207827 8.963173 3.735985 6.394677 34 H 12.405735 11.131210 12.323402 8.999341 5.915754 35 H 12.485754 11.469826 12.562031 8.462014 6.614741 36 H 5.824714 6.452696 6.484159 2.312873 9.775682 37 H 4.522380 3.969932 4.766261 2.824369 5.245391 38 H 2.125387 3.839508 3.371495 3.986209 7.993307 39 H 3.828662 2.130221 3.370817 4.644393 6.050153 40 H 1.076749 3.366436 2.137088 5.912217 9.654204 41 H 3.367931 1.077135 2.140152 6.381337 8.138003 42 H 2.142192 2.142551 1.076849 6.905329 9.742544 43 H 4.283890 4.220380 4.759909 3.834642 4.780276 44 H 4.257974 5.274999 5.282671 2.894152 6.783801 45 H 12.405043 11.415107 12.502213 8.823587 5.448178 46 H 7.261625 6.161543 7.183526 6.627449 1.751321 47 H 7.319654 6.762900 7.572521 6.051540 1.770454 48 H 6.628668 7.614241 7.536332 2.800279 9.999182 49 H 5.732963 6.965008 6.641253 3.492081 10.778177 31 32 33 34 35 31 H 0.000000 32 H 3.041446 0.000000 33 H 2.462106 1.740682 0.000000 34 H 4.542262 6.018921 5.849709 0.000000 35 H 4.402339 5.162757 4.933688 1.760562 0.000000 36 H 6.480452 6.185689 5.372091 10.820846 10.147444 37 H 3.621972 4.536552 4.425691 7.963918 7.970299 38 H 7.236993 7.087264 7.245179 11.616364 11.472278 39 H 5.110610 6.771005 6.469522 9.003711 9.373303 40 H 9.055425 9.367566 9.335839 13.399867 13.421958 41 H 7.477643 9.143265 8.757106 11.222617 11.689912 42 H 9.180903 10.248333 9.990407 13.260168 13.545186 43 H 4.734624 4.998065 5.442984 8.724038 8.790812 44 H 5.841499 5.022899 5.472518 10.095855 9.757147 45 H 4.659726 5.223346 5.514461 1.763062 1.754777 46 H 4.414147 5.740273 6.296529 6.618439 7.329051 47 H 4.322035 4.627009 5.595649 6.791096 7.131583 48 H 6.978538 5.867661 5.398239 11.177482 10.318156 49 H 7.970949 7.289883 6.773110 12.363941 11.663081 36 37 38 39 40 36 H 0.000000 37 H 4.863415 0.000000 38 H 4.834761 3.749940 0.000000 39 H 6.095969 2.354736 4.261003 0.000000 40 H 6.174900 5.465252 2.432906 4.905328 0.000000 41 H 7.205798 4.634632 4.916574 2.446479 4.263207 42 H 7.254830 5.820994 4.258654 4.262077 2.469183 43 H 5.868637 1.733712 3.236504 3.051004 5.113168 44 H 4.479994 3.039723 2.275201 4.723927 4.706433 45 H 10.759575 7.923090 11.358871 9.303136 13.340878 46 H 8.834269 4.036168 6.784748 4.401021 8.210406 47 H 8.345686 3.919259 6.344069 5.090550 8.162103 48 H 1.759762 5.547576 5.158828 7.186434 6.845152 49 H 1.771594 5.887417 4.632017 7.029705 5.772407 41 42 43 44 45 41 H 0.000000 42 H 2.472706 0.000000 43 H 5.015498 5.812671 0.000000 44 H 6.280729 6.290426 2.454649 0.000000 45 H 11.654151 13.497949 8.427503 9.607237 0.000000 46 H 6.402794 8.082389 3.649388 5.964108 6.490035 47 H 7.250375 8.559287 3.174089 5.046685 6.228822 48 H 8.481790 8.355096 6.202763 4.302258 10.846784 49 H 7.828489 7.307745 6.491808 4.610243 12.163930 46 47 48 49 46 H 0.000000 47 H 1.773979 0.000000 48 H 9.290666 8.474453 0.000000 49 H 9.830360 9.201084 1.763009 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139831 2.662387 1.882738 2 6 0 -2.695388 1.996609 0.642731 3 8 0 -3.190457 2.659367 -0.249089 4 7 0 -2.642052 0.659279 0.638078 5 6 0 -2.882276 -0.141461 -0.554507 6 6 0 -4.375200 -0.442639 -0.742305 7 8 0 -4.822003 -1.558758 -0.652845 8 6 0 -2.086827 -1.442949 -0.456061 9 8 0 -0.716634 -1.160924 -0.339201 10 1 0 -2.046357 0.226666 1.330346 11 7 0 -5.134196 0.628518 -1.049859 12 6 0 -6.573152 0.534615 -1.091585 13 1 0 -4.708445 1.525967 -0.939673 14 6 0 3.289499 -3.316077 -1.702118 15 6 0 3.216301 -2.355201 -0.531749 16 8 0 4.043254 -2.381392 0.344376 17 7 0 2.167312 -1.508537 -0.563740 18 6 0 1.691751 -0.779630 0.600705 19 15 0 0.051775 -1.464084 1.098880 20 8 0 -0.571910 -0.570518 2.116016 21 8 0 0.149666 -2.918423 1.295820 22 6 0 1.640658 0.735230 0.367073 23 6 0 2.931958 1.428654 -0.035486 24 6 0 4.191455 0.996459 0.368283 25 6 0 2.858439 2.590283 -0.801236 26 6 0 5.331094 1.706380 0.020168 27 6 0 3.993974 3.303329 -1.146754 28 6 0 5.241349 2.863325 -0.734989 29 1 0 1.472543 -1.682307 -1.255531 30 1 0 -2.966808 3.051406 2.468228 31 1 0 -2.541047 0.419408 -1.417841 32 1 0 -2.442448 -2.035227 0.375322 33 1 0 -2.246457 -2.024183 -1.354256 34 1 0 -6.968742 1.421351 -1.572019 35 1 0 -6.871605 -0.334314 -1.660243 36 1 0 2.903454 -2.883882 -2.618650 37 1 0 0.892574 0.943167 -0.390902 38 1 0 4.296226 0.088675 0.930857 39 1 0 1.894819 2.941181 -1.131326 40 1 0 6.293878 1.345102 0.339408 41 1 0 3.903699 4.197852 -1.739965 42 1 0 6.129048 3.410537 -1.003601 43 1 0 1.271243 1.184087 1.283710 44 1 0 2.363634 -1.010182 1.414735 45 1 0 -7.009997 0.453992 -0.098621 46 1 0 -1.530845 3.504058 1.573667 47 1 0 -1.554297 1.984206 2.488272 48 1 0 2.695854 -4.192859 -1.460960 49 1 0 4.317864 -3.618960 -1.845571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853030 0.1071275 0.0880184 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2656.3635137868 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74059427 A.U. after 12 cycles Convg = 0.4388D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110370 0.001123048 -0.000683215 2 6 0.000058132 -0.002023913 0.000965107 3 8 0.000194581 0.000734789 0.000642048 4 7 0.000138252 0.000895651 -0.000278582 5 6 -0.000276567 -0.000717413 -0.000735262 6 6 -0.000365161 0.000350176 0.001409978 7 8 0.000401737 -0.000187028 -0.001026911 8 6 0.000012420 0.000245117 0.000469259 9 8 0.000351133 0.000176853 -0.000562534 10 1 -0.000167750 0.000133629 -0.000045284 11 7 -0.000924496 -0.000884300 -0.000090013 12 6 -0.000609638 -0.000248419 -0.000107454 13 1 0.001118144 0.000298554 -0.000451850 14 6 -0.000292675 0.000420173 -0.000275857 15 6 -0.000841303 -0.000285488 0.001114546 16 8 0.000587906 -0.000081170 -0.000520368 17 7 0.001070309 0.001426605 -0.000318009 18 6 -0.001052185 -0.001463063 -0.000128879 19 15 0.001016323 0.000247637 0.000149720 20 8 -0.000719398 -0.000729111 -0.000254709 21 8 -0.000444615 0.000074762 0.000104476 22 6 0.000399389 -0.000246966 -0.000068858 23 6 -0.000143966 -0.000233502 0.000004507 24 6 -0.000067334 0.000157968 0.000075358 25 6 0.000301655 -0.000153520 0.000120213 26 6 -0.000295438 0.000224418 0.000161436 27 6 0.000172990 0.000006481 -0.000174032 28 6 0.000046652 0.000015262 -0.000228235 29 1 0.000221915 0.000118490 0.000240944 30 1 0.000126098 0.000037637 0.000231235 31 1 0.000245507 0.000142238 0.000079328 32 1 -0.000008027 -0.000165633 0.000096049 33 1 -0.000000920 -0.000051870 -0.000068762 34 1 -0.000115224 0.000160949 -0.000170375 35 1 0.000013122 0.000433049 -0.000049395 36 1 0.000095480 -0.000044782 -0.000044688 37 1 -0.000287308 0.000022741 0.000088909 38 1 0.000119386 -0.000034682 0.000070462 39 1 -0.000199472 0.000191422 -0.000049678 40 1 0.000169693 -0.000170635 0.000022988 41 1 -0.000186915 0.000027281 0.000193252 42 1 -0.000012712 -0.000120591 0.000244015 43 1 0.000010844 0.000015865 -0.000267323 44 1 -0.000056696 0.000220097 -0.000061485 45 1 0.000369585 0.000367438 0.000002707 46 1 -0.000281825 -0.000170009 0.000447829 47 1 -0.000030647 -0.000198735 -0.000314658 48 1 0.000057778 0.000113154 -0.000244028 49 1 0.000191613 -0.000170657 0.000286076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023913 RMS 0.000470256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001843910 RMS 0.000339000 Search for a local minimum. Step number 19 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 16 18 19 Trust test= 8.99D-01 RLast= 1.47D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00209 0.00256 0.00336 0.00357 0.00437 Eigenvalues --- 0.00658 0.00699 0.01003 0.01139 0.01343 Eigenvalues --- 0.01480 0.01724 0.01913 0.01963 0.01980 Eigenvalues --- 0.01998 0.02007 0.02023 0.02051 0.02146 Eigenvalues --- 0.02154 0.02309 0.02603 0.02698 0.02884 Eigenvalues --- 0.03286 0.03506 0.03895 0.04229 0.04583 Eigenvalues --- 0.04873 0.05046 0.05271 0.05280 0.05365 Eigenvalues --- 0.05750 0.05963 0.06892 0.07008 0.07058 Eigenvalues --- 0.07363 0.07453 0.07491 0.07650 0.07696 Eigenvalues --- 0.07798 0.09472 0.10079 0.11414 0.12474 Eigenvalues --- 0.13717 0.14916 0.15110 0.15285 0.15374 Eigenvalues --- 0.15647 0.15968 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16018 Eigenvalues --- 0.16109 0.16218 0.16257 0.16683 0.16919 Eigenvalues --- 0.18509 0.19138 0.19369 0.20057 0.20735 Eigenvalues --- 0.21995 0.22002 0.22431 0.22519 0.23301 Eigenvalues --- 0.23565 0.23811 0.24706 0.24936 0.24974 Eigenvalues --- 0.25192 0.25641 0.25675 0.26510 0.26585 Eigenvalues --- 0.28342 0.28968 0.29422 0.29535 0.29842 Eigenvalues --- 0.30265 0.31462 0.32672 0.32703 0.33671 Eigenvalues --- 0.33778 0.34801 0.34869 0.34894 0.34906 Eigenvalues --- 0.35278 0.36009 0.39278 0.39596 0.40921 Eigenvalues --- 0.42006 0.42897 0.44755 0.45650 0.46436 Eigenvalues --- 0.46968 0.48599 0.50025 0.50044 0.50054 Eigenvalues --- 0.50057 0.50060 0.50065 0.50073 0.50118 Eigenvalues --- 0.50246 0.50533 0.51709 0.53223 0.54788 Eigenvalues --- 0.56114 0.57050 0.58666 0.59172 0.63093 Eigenvalues --- 0.74799 0.86163 0.87395 0.88773 0.91672 Eigenvalues --- 1.357141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08449453D-04. Quartic linear search produced a step of -0.09326. Iteration 1 RMS(Cart)= 0.02444892 RMS(Int)= 0.00017030 Iteration 2 RMS(Cart)= 0.00028951 RMS(Int)= 0.00004852 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85938 0.00020 -0.00003 0.00022 0.00019 2.85957 R2 2.05105 -0.00004 -0.00003 0.00000 -0.00003 2.05102 R3 2.04824 -0.00052 0.00001 -0.00045 -0.00044 2.04779 R4 2.04357 -0.00016 -0.00001 0.00011 0.00010 2.04367 R5 2.29871 -0.00020 -0.00007 -0.00014 -0.00021 2.29850 R6 2.52921 -0.00088 0.00017 -0.00050 -0.00033 2.52888 R7 2.75223 -0.00071 0.00029 -0.00290 -0.00262 2.74961 R8 1.90969 0.00020 -0.00016 0.00053 0.00037 1.91007 R9 2.89985 -0.00054 -0.00023 0.00131 0.00108 2.90094 R10 2.88844 -0.00019 0.00002 0.00032 0.00034 2.88878 R11 2.04960 0.00017 0.00002 0.00049 0.00051 2.05010 R12 2.27816 -0.00107 0.00018 -0.00019 -0.00001 2.27815 R13 2.54801 0.00020 -0.00063 -0.00087 -0.00149 2.54652 R14 2.65278 -0.00006 -0.00020 0.00086 0.00066 2.65344 R15 2.04270 0.00013 0.00010 -0.00021 -0.00010 2.04260 R16 2.04411 -0.00006 -0.00002 -0.00007 -0.00010 2.04401 R17 3.13400 0.00010 -0.00003 0.00175 0.00171 3.13572 R18 2.72616 -0.00084 -0.00013 -0.00147 -0.00160 2.72455 R19 1.88861 0.00030 -0.00035 0.00076 0.00041 1.88902 R20 2.04720 -0.00006 0.00002 -0.00020 -0.00018 2.04702 R21 2.04185 0.00013 -0.00005 0.00044 0.00039 2.04224 R22 2.05565 -0.00050 0.00007 -0.00060 -0.00053 2.05511 R23 2.86492 0.00010 -0.00005 0.00018 0.00013 2.86505 R24 2.04916 0.00011 -0.00001 0.00028 0.00026 2.04942 R25 2.05217 -0.00026 -0.00001 -0.00007 -0.00008 2.05210 R26 2.04392 -0.00028 0.00002 -0.00028 -0.00026 2.04366 R27 2.27720 -0.00042 0.00005 -0.00028 -0.00023 2.27697 R28 2.54815 0.00010 -0.00012 0.00032 0.00020 2.54835 R29 2.74719 0.00184 -0.00018 0.00306 0.00288 2.75007 R30 1.88165 0.00029 -0.00010 0.00045 0.00035 1.88200 R31 3.48765 -0.00021 0.00013 -0.00073 -0.00060 3.48705 R32 2.89813 -0.00004 -0.00035 0.00164 0.00129 2.89942 R33 2.04163 0.00012 -0.00003 0.00013 0.00010 2.04173 R34 2.81690 0.00097 -0.00020 0.00103 0.00083 2.81773 R35 2.77955 0.00027 -0.00004 0.00035 0.00031 2.77986 R36 2.87235 -0.00041 -0.00008 0.00003 -0.00005 2.87230 R37 2.05050 -0.00026 0.00001 -0.00033 -0.00032 2.05018 R38 2.05117 0.00003 -0.00001 0.00017 0.00017 2.05134 R39 2.62947 -0.00003 -0.00001 0.00033 0.00032 2.62980 R40 2.63287 -0.00008 -0.00003 -0.00021 -0.00024 2.63263 R41 2.62117 -0.00019 0.00001 -0.00042 -0.00041 2.62076 R42 2.02786 -0.00004 0.00005 -0.00023 -0.00018 2.02769 R43 2.61661 -0.00001 0.00003 0.00007 0.00009 2.61670 R44 2.03587 -0.00028 0.00002 -0.00026 -0.00025 2.03562 R45 2.61632 0.00010 0.00003 0.00007 0.00010 2.61643 R46 2.03476 -0.00024 0.00001 -0.00019 -0.00018 2.03458 R47 2.61787 0.00006 0.00000 -0.00016 -0.00016 2.61771 R48 2.03549 -0.00027 0.00002 -0.00023 -0.00021 2.03528 R49 2.03495 -0.00027 0.00002 -0.00023 -0.00021 2.03474 A1 1.89656 -0.00050 -0.00019 -0.00102 -0.00121 1.89535 A2 1.89050 0.00029 0.00016 0.00093 0.00109 1.89159 A3 1.96248 0.00050 -0.00014 0.00123 0.00109 1.96357 A4 1.87926 0.00005 0.00001 0.00034 0.00035 1.87960 A5 1.91269 -0.00007 0.00011 -0.00179 -0.00168 1.91101 A6 1.92030 -0.00029 0.00006 0.00029 0.00034 1.92065 A7 2.10658 0.00083 0.00014 0.00115 0.00123 2.10781 A8 2.01293 0.00047 0.00026 -0.00054 -0.00034 2.01259 A9 2.16286 -0.00129 -0.00033 0.00015 -0.00024 2.16262 A10 2.14794 -0.00116 -0.00018 -0.00128 -0.00146 2.14649 A11 2.03628 0.00074 -0.00028 0.00331 0.00303 2.03931 A12 2.00733 0.00042 0.00036 -0.00167 -0.00132 2.00601 A13 1.94829 -0.00025 0.00002 0.00359 0.00362 1.95190 A14 1.90664 -0.00019 0.00047 -0.00198 -0.00152 1.90512 A15 1.89188 0.00028 0.00037 -0.00120 -0.00083 1.89104 A16 1.92524 0.00050 -0.00071 0.00263 0.00192 1.92716 A17 1.88616 -0.00032 -0.00001 -0.00196 -0.00197 1.88418 A18 1.90483 -0.00001 -0.00014 -0.00123 -0.00136 1.90347 A19 2.13317 0.00071 -0.00057 0.00278 0.00222 2.13539 A20 2.00385 -0.00081 0.00054 -0.00186 -0.00132 2.00252 A21 2.14574 0.00009 -0.00002 -0.00087 -0.00088 2.14486 A22 1.92011 -0.00061 0.00033 -0.00140 -0.00106 1.91905 A23 1.92290 -0.00005 -0.00007 -0.00001 -0.00007 1.92283 A24 1.90419 0.00019 -0.00004 -0.00047 -0.00051 1.90368 A25 1.94676 0.00030 0.00013 -0.00064 -0.00051 1.94625 A26 1.89771 0.00020 -0.00025 0.00174 0.00149 1.89920 A27 1.87096 -0.00002 -0.00013 0.00086 0.00073 1.87169 A28 2.08025 -0.00035 -0.00035 0.00249 0.00214 2.08240 A29 2.11340 -0.00059 0.00012 0.00477 0.00447 2.11787 A30 2.03580 0.00068 0.00070 0.00585 0.00613 2.04193 A31 2.07895 0.00005 -0.00007 0.00539 0.00489 2.08384 A32 1.90052 -0.00029 0.00024 -0.00162 -0.00138 1.89913 A33 1.92099 -0.00060 0.00037 -0.00301 -0.00264 1.91835 A34 1.95950 0.00031 -0.00024 0.00072 0.00048 1.95998 A35 1.90074 0.00030 -0.00010 0.00142 0.00131 1.90205 A36 1.89530 0.00014 -0.00019 0.00129 0.00110 1.89640 A37 1.88586 0.00016 -0.00009 0.00132 0.00123 1.88710 A38 1.96351 -0.00013 0.00009 -0.00017 -0.00008 1.96343 A39 1.89008 0.00004 -0.00015 -0.00072 -0.00087 1.88921 A40 1.90263 0.00037 -0.00010 0.00186 0.00176 1.90439 A41 1.89113 -0.00002 0.00001 -0.00058 -0.00056 1.89056 A42 1.91558 -0.00007 0.00003 -0.00024 -0.00022 1.91537 A43 1.89981 -0.00019 0.00011 -0.00017 -0.00006 1.89975 A44 2.11106 0.00017 0.00003 0.00039 0.00036 2.11142 A45 2.00116 0.00021 0.00001 0.00019 0.00015 2.00131 A46 2.17093 -0.00037 -0.00004 -0.00043 -0.00053 2.17039 A47 2.15353 -0.00050 -0.00002 -0.00046 -0.00048 2.15305 A48 2.03724 0.00011 0.00047 -0.00008 0.00040 2.03764 A49 1.99956 0.00035 0.00007 0.00128 0.00135 2.00091 A50 1.89752 0.00012 0.00036 -0.00159 -0.00123 1.89629 A51 1.96507 -0.00017 -0.00014 -0.00018 -0.00031 1.96476 A52 1.86825 -0.00007 -0.00007 -0.00143 -0.00150 1.86674 A53 1.95826 0.00011 0.00025 0.00057 0.00082 1.95908 A54 1.84428 0.00007 -0.00017 0.00193 0.00176 1.84604 A55 1.92441 -0.00005 -0.00024 0.00071 0.00047 1.92488 A56 1.68088 -0.00071 0.00036 -0.00290 -0.00254 1.67834 A57 1.86319 0.00050 -0.00108 0.00762 0.00653 1.86972 A58 1.90464 0.00040 -0.00054 0.00345 0.00290 1.90754 A59 1.91098 0.00005 0.00058 -0.00369 -0.00310 1.90788 A60 1.92164 -0.00013 0.00051 -0.00403 -0.00353 1.91811 A61 2.12845 -0.00020 0.00012 -0.00040 -0.00030 2.12815 A62 2.05180 -0.00126 -0.00054 -0.00021 -0.00076 2.05104 A63 1.89513 0.00030 0.00038 0.00002 0.00040 1.89552 A64 1.86623 0.00053 -0.00021 0.00087 0.00067 1.86690 A65 1.88944 0.00049 0.00005 0.00014 0.00019 1.88962 A66 1.90090 0.00019 0.00017 -0.00013 0.00004 1.90094 A67 1.85046 -0.00016 0.00023 -0.00077 -0.00054 1.84992 A68 2.15367 -0.00064 -0.00020 -0.00041 -0.00061 2.15307 A69 2.07270 0.00045 0.00017 0.00032 0.00050 2.07320 A70 2.05581 0.00019 0.00005 0.00006 0.00010 2.05591 A71 2.10819 0.00002 -0.00002 0.00016 0.00014 2.10833 A72 2.09816 -0.00012 -0.00004 -0.00019 -0.00023 2.09793 A73 2.07639 0.00010 0.00006 -0.00002 0.00005 2.07643 A74 2.12143 -0.00017 -0.00003 -0.00019 -0.00022 2.12121 A75 2.07963 0.00010 0.00001 0.00016 0.00016 2.07979 A76 2.08213 0.00008 0.00002 0.00004 0.00006 2.08219 A77 2.10752 -0.00012 0.00000 -0.00029 -0.00029 2.10723 A78 2.08119 0.00007 0.00000 0.00031 0.00031 2.08150 A79 2.09446 0.00005 0.00000 -0.00003 -0.00003 2.09443 A80 2.09520 0.00001 0.00000 0.00003 0.00003 2.09523 A81 2.09019 -0.00002 0.00001 -0.00007 -0.00006 2.09013 A82 2.09779 0.00002 -0.00001 0.00004 0.00003 2.09782 A83 2.07820 0.00009 0.00000 0.00024 0.00024 2.07843 A84 2.10280 -0.00007 0.00002 -0.00032 -0.00030 2.10250 A85 2.10217 -0.00001 -0.00002 0.00008 0.00006 2.10224 D1 1.22872 0.00024 0.00197 0.02608 0.02805 1.25676 D2 -1.87127 -0.00011 -0.00163 0.00675 0.00511 -1.86616 D3 -0.80815 0.00029 0.00198 0.02571 0.02770 -0.78046 D4 2.37505 -0.00005 -0.00162 0.00639 0.00476 2.37981 D5 -2.93402 0.00013 0.00189 0.02391 0.02580 -2.90822 D6 0.24918 -0.00021 -0.00171 0.00458 0.00287 0.25205 D7 -2.92700 0.00034 0.00242 0.00858 0.01100 -2.91599 D8 -0.25525 0.00047 0.00228 0.00907 0.01135 -0.24390 D9 0.25771 -0.00008 -0.00131 -0.01147 -0.01278 0.24493 D10 2.92945 0.00006 -0.00145 -0.01098 -0.01243 2.91702 D11 -1.51512 0.00077 -0.00102 0.01923 0.01821 -1.49691 D12 2.63412 0.00044 -0.00046 0.01489 0.01443 2.64855 D13 0.56032 0.00040 -0.00079 0.01820 0.01741 0.57773 D14 2.08926 0.00054 -0.00073 0.01753 0.01680 2.10606 D15 -0.04468 0.00022 -0.00017 0.01319 0.01302 -0.03166 D16 -2.11848 0.00018 -0.00050 0.01650 0.01600 -2.10248 D17 -1.97993 0.00006 0.00134 0.00564 0.00698 -1.97295 D18 1.19227 0.00026 0.00272 0.00391 0.00662 1.19889 D19 0.14330 -0.00001 0.00147 0.00738 0.00885 0.15215 D20 -2.96769 0.00018 0.00284 0.00565 0.00849 -2.95920 D21 2.22442 0.00007 0.00088 0.00623 0.00711 2.23153 D22 -0.88657 0.00027 0.00226 0.00450 0.00675 -0.87982 D23 -1.03563 -0.00007 -0.00060 0.00055 -0.00005 -1.03568 D24 1.11770 -0.00014 -0.00025 -0.00121 -0.00147 1.11623 D25 -3.11602 -0.00008 -0.00047 -0.00045 -0.00092 -3.11694 D26 3.09983 0.00005 -0.00048 -0.00435 -0.00483 3.09500 D27 -1.03003 -0.00002 -0.00013 -0.00611 -0.00624 -1.03627 D28 1.01944 0.00004 -0.00035 -0.00535 -0.00570 1.01374 D29 1.03009 0.00015 0.00004 -0.00277 -0.00273 1.02736 D30 -3.09977 0.00008 0.00039 -0.00454 -0.00414 -3.10391 D31 -1.05030 0.00014 0.00017 -0.00377 -0.00360 -1.05390 D32 -3.00465 -0.00017 0.00021 -0.02548 -0.02530 -3.02995 D33 -0.21654 0.00027 0.00266 0.02514 0.02783 -0.18872 D34 0.16780 0.00002 0.00161 -0.02730 -0.02572 0.14207 D35 2.95590 0.00046 0.00406 0.02332 0.02740 2.98330 D36 1.92655 -0.00023 0.00078 -0.00897 -0.00820 1.91835 D37 -0.21277 0.00006 0.00054 -0.00754 -0.00701 -0.21978 D38 -2.27229 -0.00023 0.00078 -0.00932 -0.00854 -2.28083 D39 -3.07473 -0.00020 0.00073 -0.00453 -0.00380 -3.07853 D40 -1.10998 -0.00029 0.00122 -0.00770 -0.00649 -1.11647 D41 1.22141 0.00014 0.00017 0.00018 0.00036 1.22177 D42 -2.91637 0.00032 0.00145 0.01571 0.01717 -2.89919 D43 -0.83399 0.00015 0.00169 0.01465 0.01636 -0.81763 D44 1.26745 0.00015 0.00167 0.01473 0.01642 1.28386 D45 0.58725 -0.00025 -0.00121 -0.03622 -0.03744 0.54981 D46 2.66963 -0.00042 -0.00096 -0.03728 -0.03826 2.63137 D47 -1.51212 -0.00042 -0.00098 -0.03720 -0.03820 -1.55032 D48 -2.58010 0.00017 0.00054 0.01867 0.01921 -2.56090 D49 0.56990 -0.00023 -0.00090 0.00024 -0.00067 0.56923 D50 1.61340 0.00025 0.00056 0.01998 0.02054 1.63394 D51 -1.51978 -0.00015 -0.00088 0.00154 0.00066 -1.51912 D52 -0.45107 0.00025 0.00056 0.01955 0.02012 -0.43095 D53 2.69894 -0.00015 -0.00088 0.00112 0.00024 2.69918 D54 2.83026 0.00016 0.00056 0.00910 0.00965 2.83991 D55 0.16361 0.00014 -0.00075 0.00698 0.00623 0.16984 D56 -0.30259 -0.00026 -0.00094 -0.01006 -0.01100 -0.31359 D57 -2.96923 -0.00028 -0.00225 -0.01218 -0.01442 -2.98366 D58 -1.92650 -0.00008 0.00019 0.00223 0.00242 -1.92408 D59 2.17562 -0.00019 -0.00030 0.00279 0.00249 2.17811 D60 0.05817 0.00002 0.00013 0.00298 0.00311 0.06128 D61 0.74935 -0.00012 0.00157 0.00399 0.00555 0.75490 D62 -1.43172 -0.00023 0.00107 0.00455 0.00563 -1.42609 D63 2.73401 -0.00001 0.00150 0.00474 0.00625 2.74026 D64 -1.02756 0.00009 -0.00111 0.00147 0.00035 -1.02721 D65 -2.95246 -0.00016 -0.00023 -0.00470 -0.00493 -2.95739 D66 0.94551 0.00018 -0.00141 0.00286 0.00145 0.94696 D67 1.15750 0.00003 -0.00085 0.00047 -0.00038 1.15712 D68 -0.76740 -0.00022 0.00003 -0.00570 -0.00566 -0.77306 D69 3.13058 0.00013 -0.00115 0.00186 0.00071 3.13129 D70 -3.02790 0.00008 -0.00111 0.00289 0.00177 -3.02613 D71 1.33038 -0.00017 -0.00023 -0.00328 -0.00350 1.32688 D72 -1.05483 0.00018 -0.00140 0.00427 0.00287 -1.05196 D73 -1.00465 0.00010 0.00235 0.00531 0.00766 -0.99699 D74 1.14644 0.00008 0.00233 0.00536 0.00768 1.15412 D75 3.13609 0.00030 0.00267 0.00492 0.00758 -3.13951 D76 3.13107 -0.00001 0.00179 0.00710 0.00889 3.13996 D77 -1.00103 -0.00003 0.00177 0.00715 0.00892 -0.99211 D78 0.98862 0.00019 0.00211 0.00671 0.00882 0.99744 D79 1.08048 -0.00014 0.00200 0.00386 0.00586 1.08635 D80 -3.05162 -0.00016 0.00198 0.00391 0.00589 -3.04573 D81 -1.06196 0.00006 0.00232 0.00347 0.00579 -1.05617 D82 -0.53736 0.00009 0.00154 -0.00320 -0.00166 -0.53902 D83 2.65353 0.00000 0.00089 -0.00239 -0.00150 2.65203 D84 -2.69133 0.00021 0.00140 -0.00319 -0.00180 -2.69313 D85 0.49956 0.00011 0.00075 -0.00238 -0.00164 0.49792 D86 1.58731 0.00004 0.00101 -0.00229 -0.00128 1.58603 D87 -1.50499 -0.00006 0.00036 -0.00149 -0.00112 -1.50611 D88 -3.08882 -0.00006 -0.00021 -0.00037 -0.00058 -3.08940 D89 0.08522 -0.00002 -0.00025 0.00122 0.00096 0.08619 D90 0.00392 0.00004 0.00044 -0.00117 -0.00072 0.00319 D91 -3.10522 0.00008 0.00039 0.00043 0.00082 -3.10440 D92 3.08755 0.00002 0.00016 0.00011 0.00026 3.08782 D93 -0.05358 0.00004 0.00024 0.00040 0.00064 -0.05294 D94 -0.00752 -0.00005 -0.00045 0.00088 0.00043 -0.00708 D95 3.13453 -0.00002 -0.00037 0.00118 0.00081 3.13534 D96 0.00237 -0.00001 -0.00016 0.00073 0.00057 0.00295 D97 -3.13320 0.00000 -0.00021 0.00144 0.00123 -3.13197 D98 3.11191 -0.00005 -0.00011 -0.00084 -0.00096 3.11096 D99 -0.02366 -0.00004 -0.00017 -0.00013 -0.00030 -0.02396 D100 0.00481 0.00002 0.00017 -0.00015 0.00002 0.00483 D101 -3.14158 0.00003 0.00015 -0.00011 0.00004 -3.14154 D102 -3.13724 -0.00001 0.00009 -0.00044 -0.00036 -3.13760 D103 -0.00045 0.00000 0.00007 -0.00041 -0.00034 -0.00079 D104 -0.00520 -0.00003 -0.00013 0.00003 -0.00010 -0.00530 D105 -3.14053 0.00000 -0.00003 0.00012 0.00010 -3.14043 D106 3.13033 -0.00004 -0.00008 -0.00068 -0.00076 3.12957 D107 -0.00501 -0.00001 0.00003 -0.00059 -0.00056 -0.00557 D108 0.00165 0.00002 0.00013 -0.00032 -0.00019 0.00146 D109 3.13699 -0.00001 0.00002 -0.00041 -0.00039 3.13660 D110 -3.13512 0.00001 0.00015 -0.00036 -0.00021 -3.13533 D111 0.00022 -0.00002 0.00004 -0.00045 -0.00041 -0.00019 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.119448 0.001800 NO RMS Displacement 0.024444 0.001200 NO Predicted change in Energy=-1.100395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572650 -3.493310 -1.624438 2 6 0 0.646117 -3.106088 -0.815432 3 8 0 1.763563 -3.403474 -1.192653 4 7 0 0.392353 -2.450702 0.323392 5 6 0 1.422004 -1.763948 1.088445 6 6 0 2.142362 -2.712789 2.056610 7 8 0 2.045323 -2.608587 3.253717 8 6 0 0.787718 -0.602254 1.853296 9 8 0 0.184110 0.291021 0.953671 10 1 0 -0.541795 -2.082641 0.439757 11 7 0 2.916392 -3.642760 1.463358 12 6 0 3.548744 -4.689961 2.226384 13 1 0 2.826363 -3.743303 0.472883 14 6 0 -0.572906 4.978169 0.888457 15 6 0 -1.424645 3.981615 0.126859 16 8 0 -2.542345 4.262325 -0.224974 17 7 0 -0.823233 2.800171 -0.120162 18 6 0 -1.548566 1.596622 -0.498562 19 15 0 -1.471049 0.396416 0.900901 20 8 0 -1.981021 -0.928000 0.443548 21 8 0 -1.957095 1.033589 2.134481 22 6 0 -1.038790 0.990427 -1.812620 23 6 0 -1.051905 1.877462 -3.046826 24 6 0 -1.988735 2.885245 -3.255037 25 6 0 -0.117895 1.640774 -4.053011 26 6 0 -1.989012 3.622908 -4.429427 27 6 0 -0.118527 2.372605 -5.228518 28 6 0 -1.058801 3.370969 -5.423520 29 1 0 0.045194 2.634739 0.338434 30 1 0 -0.722502 -4.564406 -1.533391 31 1 0 2.158213 -1.371575 0.394920 32 1 0 0.077440 -0.976223 2.577168 33 1 0 1.558294 -0.077543 2.401794 34 1 0 4.302894 -5.164399 1.610292 35 1 0 4.022972 -4.271771 3.102830 36 1 0 0.482138 4.886328 0.654777 37 1 0 -0.025075 0.635414 -1.659744 38 1 0 -2.704223 3.123229 -2.491637 39 1 0 0.621065 0.869701 -3.912461 40 1 0 -2.719476 4.402874 -4.560806 41 1 0 0.616965 2.165438 -5.987540 42 1 0 -1.062331 3.947081 -6.333159 43 1 0 -1.638793 0.107090 -2.007727 44 1 0 -2.589127 1.872060 -0.591893 45 1 0 2.840259 -5.447226 2.553943 46 1 0 -0.373695 -3.276060 -2.667275 47 1 0 -1.465423 -2.975296 -1.301659 48 1 0 -0.704358 4.795805 1.950856 49 1 0 -0.911511 5.979837 0.661397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513217 0.000000 3 O 2.377478 1.216314 0.000000 4 N 2.410872 1.338225 2.255301 0.000000 5 C 3.785376 2.455216 2.829862 1.455032 0.000000 6 C 4.640110 3.262217 3.343389 2.476947 1.535110 7 O 5.606507 4.331657 4.525643 3.368092 2.406314 8 C 4.722652 3.662150 4.251696 2.431807 1.528676 9 O 4.641174 3.857917 4.555290 2.820933 2.402798 10 H 2.500369 2.008502 3.118339 1.010764 2.092574 11 N 4.661570 3.261142 2.905283 3.015178 2.429751 12 C 5.765994 4.492943 4.065924 4.312593 3.792029 13 H 4.001817 2.611373 2.004754 2.759995 2.503795 14 C 8.836323 8.351315 8.946621 7.512599 7.033903 15 C 7.724470 7.443890 8.151400 6.686913 6.483791 16 O 8.123305 8.050369 8.845435 7.346965 7.331923 17 N 6.475612 6.125870 6.806391 5.407963 5.228097 18 C 5.303529 5.199281 6.037625 4.563289 4.757762 19 P 4.723815 4.437986 5.411547 3.451357 3.615536 20 O 3.583419 3.637438 4.777764 2.822404 3.563043 21 O 6.044748 5.711009 6.678371 4.576050 4.509846 22 C 4.511829 4.540345 5.248229 4.295590 4.696623 23 C 5.576564 5.718231 6.265229 5.672500 6.039913 24 C 6.734249 6.984997 7.607966 6.851793 7.219000 25 C 5.697683 5.796407 6.096389 6.012772 6.355941 26 C 7.779114 8.079867 8.598172 8.071489 8.432091 27 C 6.899608 7.076446 7.293391 7.372177 7.706382 28 C 7.860515 8.129790 8.471071 8.308110 8.656064 29 H 6.464332 5.886392 6.461968 5.097299 4.669750 30 H 1.085353 2.124918 2.764848 3.026267 4.394940 31 H 4.004645 2.599985 2.608592 2.070723 1.084867 32 H 4.940834 4.045918 4.790210 2.711599 2.155147 33 H 5.693762 4.511617 4.901428 3.363192 2.141827 34 H 6.084977 4.846937 4.171998 4.930780 4.487195 35 H 6.638735 5.302333 4.930522 4.921683 4.136661 36 H 8.747899 8.128168 8.589287 7.345059 6.730347 37 H 4.165027 3.893867 4.441848 3.692044 3.924731 38 H 7.005300 7.269033 8.015380 6.970070 7.329886 39 H 5.069110 5.039754 5.192560 5.387006 5.708473 40 H 8.693725 9.040993 9.611512 8.972758 9.332501 41 H 7.243844 7.385157 7.437634 7.822216 8.133739 42 H 8.818802 9.116540 9.404314 9.346518 9.688548 43 H 3.774448 4.119089 4.956252 4.012726 4.738728 44 H 5.824047 5.941274 6.865718 5.330408 5.668620 45 H 5.737996 4.652727 4.401497 4.466179 4.210186 46 H 1.083646 2.120903 2.599733 3.195643 4.429046 47 H 1.081466 2.170743 3.259075 2.523356 3.939187 48 H 9.028261 8.480332 9.121428 7.507548 6.949498 49 H 9.750917 9.336019 9.931769 8.537464 8.099003 6 7 8 9 10 6 C 0.000000 7 O 1.205545 0.000000 8 C 2.516100 2.751022 0.000000 9 O 3.751547 4.142711 1.404139 0.000000 10 H 3.196248 3.858519 2.440746 2.534820 0.000000 11 N 1.347559 2.243581 3.732021 4.816614 3.929476 12 C 2.432270 2.765466 4.946899 6.144163 5.169396 13 H 2.009480 3.103328 3.990966 4.846487 3.755448 14 C 8.239423 8.367105 5.824373 4.748335 7.075120 15 C 7.827038 8.077666 5.374661 4.110012 6.136165 16 O 8.706568 8.964231 6.250812 4.959236 6.686005 17 N 6.627657 6.990447 4.250435 2.909243 4.922862 18 C 6.222771 6.684267 3.978004 2.610698 3.928232 19 P 4.905055 5.189476 2.646965 1.659351 2.687357 20 O 4.773859 5.189689 3.124007 2.536539 1.845151 21 O 5.554004 5.526073 3.207654 2.555480 3.819169 22 C 6.229325 6.937754 4.394509 3.104355 3.842389 23 C 7.570919 8.331525 5.791753 4.477556 5.300839 24 C 8.753145 9.424420 6.779853 5.400415 6.358068 25 C 7.835161 8.724956 6.382458 5.194219 5.850511 26 C 9.963835 10.683543 8.064418 6.693406 7.639154 27 C 9.167658 10.071883 7.734543 6.530241 7.222030 28 C 10.159327 10.985678 8.494009 7.190235 8.024162 29 H 5.995524 6.323912 3.650243 2.427104 4.754839 30 H 4.952176 5.865364 5.426700 5.530153 3.175710 31 H 2.135491 3.116996 2.144055 2.640740 2.792430 32 H 2.747826 2.644787 1.080897 2.062287 2.485183 33 H 2.721178 2.714619 1.081646 2.030093 3.504337 34 H 3.298104 3.785452 5.764433 6.867105 5.859897 35 H 2.657384 2.588444 5.049115 6.338361 5.720257 36 H 7.903674 8.085282 5.626220 4.614651 7.047070 37 H 5.451563 6.241169 3.812336 2.644297 3.473144 38 H 8.845058 9.403244 6.704574 5.313569 6.353759 39 H 7.125896 8.092040 5.953014 4.919862 5.386128 40 H 10.865558 11.529557 8.859595 7.466432 8.474068 41 H 9.530598 10.499160 8.316729 7.202862 7.790959 42 H 11.180884 12.022583 9.546579 8.247320 9.083000 43 H 6.226371 6.973551 4.615043 3.482339 3.462442 44 H 7.100874 7.506201 4.848119 3.546731 4.571163 45 H 2.865578 3.029765 5.308256 6.522535 5.218093 46 H 5.381720 6.430810 5.379004 5.113361 3.332590 47 H 4.935889 5.762922 4.545517 4.298407 2.163898 48 H 8.030815 8.005199 5.601325 4.698599 7.044349 49 H 9.318504 9.445847 6.901588 5.800727 8.073992 11 12 13 14 15 11 N 0.000000 12 C 1.441772 0.000000 13 H 0.999628 2.119613 0.000000 14 C 9.318053 10.594846 9.369728 0.000000 15 C 8.874791 10.214638 8.824124 1.516117 0.000000 16 O 9.753904 11.101979 9.664374 2.372942 1.204922 17 N 7.616016 8.984572 7.515871 2.413224 1.348527 18 C 7.157940 8.539849 6.971263 3.782934 2.468744 19 P 5.990070 7.268181 5.982326 4.668970 3.668099 20 O 5.691624 6.921644 5.571152 6.087985 4.951178 21 O 6.787453 7.942401 6.961399 4.362140 3.606231 22 C 6.916785 8.344209 6.524656 4.838899 3.585759 23 C 8.158553 9.597070 7.682598 5.032919 3.826052 24 C 9.430714 10.867078 9.001123 4.853189 3.599645 25 C 8.219061 9.641226 7.625002 5.980246 4.965727 26 C 10.563041 12.002931 10.073805 5.667625 4.605098 27 C 9.496134 10.904324 8.864688 6.664292 5.742379 28 C 10.603002 12.030341 10.023719 6.531481 5.595841 29 H 6.994013 8.336093 6.959339 2.485203 2.004811 30 H 4.803279 5.691679 4.158580 9.846241 8.734066 31 H 2.621961 4.037267 2.465279 6.929778 6.447121 32 H 4.051005 5.095571 4.431854 6.223301 5.730657 33 H 3.928850 5.026635 4.332032 5.691434 5.527207 34 H 2.063823 1.083238 2.343791 11.276797 10.892881 35 H 2.075582 1.080709 2.937307 10.563471 10.327212 36 H 8.906443 10.177393 8.944217 1.084508 2.175552 37 H 6.058776 7.498920 5.643755 5.064875 4.043242 38 H 9.644268 11.063691 9.301883 4.405490 3.038201 39 H 7.384461 8.784450 6.736052 6.430698 5.494092 40 H 11.523272 12.962877 11.065919 5.884997 4.881419 41 H 9.723087 11.093258 9.029492 7.523734 6.697204 42 H 11.585405 13.004856 10.981173 7.311252 6.470262 43 H 6.845401 8.237107 6.396607 5.766403 4.428798 44 H 8.059034 9.416807 7.873601 3.988044 2.514526 45 H 2.109803 1.087518 2.689676 11.095602 10.629354 46 H 5.293512 6.429039 4.507691 8.989728 7.847645 47 H 5.224092 6.366242 4.707257 8.297639 7.102179 48 H 9.195480 10.399256 9.357711 1.085923 2.123367 49 H 10.387028 11.669946 10.418574 1.081457 2.131180 16 17 18 19 20 16 O 0.000000 17 N 2.259253 0.000000 18 C 2.858045 1.455275 0.000000 19 P 4.166596 2.690776 1.845265 0.000000 20 O 5.263220 3.944301 2.729159 1.491080 0.000000 21 O 4.041570 3.080564 2.723384 1.471037 2.589915 22 C 3.935303 2.487178 1.534305 2.811209 3.107806 23 C 3.983947 3.077181 2.611358 4.237184 4.573466 24 C 3.374036 3.345605 3.074484 4.871765 5.312291 25 C 5.234917 4.160409 3.831824 5.284004 5.503534 26 C 4.288643 4.539350 4.444269 6.252275 6.667587 27 C 5.872085 5.174429 5.001963 6.580609 6.821672 28 C 5.479078 5.339186 5.257698 7.001159 7.331720 29 H 3.108348 0.995914 2.078057 2.761423 4.099965 30 H 9.106864 7.499625 6.301708 5.576366 4.326154 31 H 7.363446 5.153426 4.832050 4.068581 4.163218 32 H 6.492893 4.727363 4.327071 2.663048 2.965117 33 H 6.523006 4.507013 4.568093 3.413830 4.133371 34 H 11.793584 9.628397 9.186852 8.047628 7.667852 35 H 11.269803 9.158917 8.857206 7.538218 7.368888 36 H 3.211050 2.580034 4.034366 4.902533 6.318084 37 H 4.642165 2.773723 2.143195 2.950401 3.270142 38 H 2.541949 3.044073 2.763769 4.523886 5.054779 39 H 5.925759 4.493801 4.109795 5.269668 5.383066 40 H 4.341724 5.087604 5.074239 6.887708 7.348952 41 H 6.898213 6.074799 5.928064 7.412143 7.594589 42 H 6.292833 6.322491 6.309009 8.068823 8.398462 43 H 4.610920 3.388322 2.122362 2.927791 2.682775 44 H 2.418715 2.049952 1.080437 2.378247 3.046682 45 H 11.444220 9.412309 8.842814 7.447688 6.936995 46 H 8.215542 6.603821 5.461380 5.236711 4.215934 47 H 7.396092 5.929956 4.642663 4.027375 2.739163 48 H 2.897764 2.878507 4.116687 4.587466 6.055063 49 H 2.528857 3.275500 4.578637 5.616497 6.993534 21 22 23 24 25 21 O 0.000000 22 C 4.052747 0.000000 23 C 5.327048 1.519956 0.000000 24 C 5.698819 2.563844 1.391628 0.000000 25 C 6.483548 2.508057 1.393127 2.384431 0.000000 26 C 7.056237 3.831521 2.415851 1.386845 2.751658 27 C 7.706299 3.798112 2.424075 2.766785 1.384700 28 C 7.962014 4.325041 2.807006 2.408947 2.399411 29 H 3.130277 2.916473 3.638280 4.136744 4.505480 30 H 6.805517 5.570834 6.625456 7.750143 6.724455 31 H 5.074115 4.546769 5.718978 6.974229 5.834295 32 H 2.893898 4.938008 6.406891 7.293465 7.130646 33 H 3.696489 5.064256 6.350011 7.304742 6.886706 34 H 8.824811 8.839220 9.997521 11.316041 9.895795 35 H 8.052685 8.801921 10.069047 11.304246 10.164203 36 H 4.794056 4.855853 5.010831 5.039464 5.749516 37 H 4.276376 1.084907 2.126278 3.385654 2.597516 38 H 5.130864 2.789906 2.142505 1.073005 3.365212 39 H 6.575658 2.679370 2.136290 3.362392 1.077205 40 H 7.533935 4.692763 3.383879 2.131247 3.828221 41 H 8.595004 4.642427 3.393502 3.843743 2.134875 42 H 8.999443 5.401632 3.883737 3.385344 3.377882 43 H 4.256478 1.085521 2.135037 3.065352 2.974644 44 H 2.921578 2.161249 2.896511 2.911932 4.259087 45 H 8.074126 8.692368 10.008426 11.246932 10.131251 46 H 6.643575 4.401784 5.211796 6.396522 5.114778 47 H 5.302826 4.021202 5.173574 6.199636 5.540205 48 H 3.969551 5.362508 5.797787 5.692204 6.807686 49 H 5.265794 5.570562 5.531736 5.106404 6.456232 26 27 28 29 30 26 C 0.000000 27 C 2.387576 0.000000 28 C 1.384553 1.385233 0.000000 29 H 5.277023 5.575524 5.912779 0.000000 30 H 8.776286 7.882949 8.844003 7.478020 0.000000 31 H 8.088180 7.129199 8.166710 4.529745 4.712863 32 H 8.632184 8.495986 9.176063 4.248767 5.514677 33 H 8.540626 8.187588 8.942984 3.728726 6.389026 34 H 12.380753 11.096158 12.291249 8.976201 5.957964 35 H 12.458122 11.432896 12.527352 8.435905 6.640760 36 H 5.792404 6.425944 6.451086 2.315306 9.775255 37 H 4.522534 3.970228 4.766326 2.827535 5.247905 38 H 2.125144 3.839241 3.371161 3.975829 7.996574 39 H 3.828826 2.130193 3.370696 4.638652 6.082325 40 H 1.076655 3.366418 2.137042 5.896800 9.672914 41 H 3.367944 1.077024 2.140003 6.369074 8.180735 42 H 2.141966 2.142422 1.076736 6.889049 9.777457 43 H 4.283487 4.221050 4.759931 3.837876 4.784085 44 H 4.260548 5.277565 5.285191 2.896004 6.767482 45 H 12.424035 11.422384 12.514117 8.833970 5.493535 46 H 7.301383 6.207455 7.228365 6.644344 1.751341 47 H 7.320750 6.770111 7.578269 6.036918 1.769436 48 H 6.613172 7.599901 7.519123 2.798560 9.987686 49 H 5.712495 6.952124 6.622243 3.494176 10.771902 31 32 33 34 35 31 H 0.000000 32 H 3.041073 0.000000 33 H 2.462105 1.741066 0.000000 34 H 4.523528 6.027448 5.833987 0.000000 35 H 4.384204 5.167609 4.915042 1.761480 0.000000 36 H 6.483679 6.182950 5.371237 10.794827 10.119350 37 H 3.607824 4.534237 4.417177 7.941177 7.946651 38 H 7.223486 7.087732 7.235997 11.602167 11.455970 39 H 5.093100 6.768918 6.453331 8.970342 9.339273 40 H 9.038547 9.365260 9.319402 13.376429 13.395574 41 H 7.457996 9.138673 8.734871 11.182112 11.647891 42 H 9.161170 10.243629 9.968183 13.225094 13.507321 43 H 4.730372 5.014009 5.449709 8.728248 8.794760 44 H 5.833713 5.026554 5.473958 10.092638 9.752820 45 H 4.662349 5.255813 5.522687 1.763454 1.755500 46 H 4.406207 5.744298 6.297503 6.613160 7.322310 47 H 4.310573 4.628393 5.590654 6.822398 7.155617 48 H 6.975085 5.858308 5.391888 11.153215 10.290560 49 H 7.971039 7.282511 6.769104 12.340357 11.636373 36 37 38 39 40 36 H 0.000000 37 H 4.866676 0.000000 38 H 4.812622 3.749547 0.000000 39 H 6.083770 2.355233 4.260830 0.000000 40 H 6.138922 5.465319 2.432937 4.905393 0.000000 41 H 7.179261 4.634976 4.916196 2.446406 4.263042 42 H 7.217951 5.820983 4.258149 4.261909 2.468828 43 H 5.867571 1.733293 3.235182 3.052302 5.112714 44 H 4.480253 3.040388 2.277652 4.726122 4.708957 45 H 10.768003 7.934973 11.386476 9.308209 13.362439 46 H 8.853985 4.054169 6.812717 4.441551 8.249496 47 H 8.332213 3.903852 6.335826 5.094480 8.162848 48 H 1.759485 5.550379 5.150992 7.179800 6.827653 49 H 1.771458 5.893752 4.616886 7.027264 5.746907 41 42 43 44 45 41 H 0.000000 42 H 2.472597 0.000000 43 H 5.016388 5.812676 0.000000 44 H 6.283160 6.292769 2.454147 0.000000 45 H 11.655583 13.507915 8.468835 9.640874 0.000000 46 H 6.451005 8.129372 3.671673 5.976495 6.504196 47 H 7.260921 8.567250 3.166970 5.026265 6.286095 48 H 8.466573 8.335070 6.207060 4.308853 10.855767 49 H 7.816280 7.285509 6.491711 4.610744 12.175190 46 47 48 49 46 H 0.000000 47 H 1.774045 0.000000 48 H 9.305454 8.458611 0.000000 49 H 9.850935 9.184488 1.762825 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151912 2.635294 1.919334 2 6 0 -2.717370 1.978826 0.678717 3 8 0 -3.214613 2.647406 -0.207381 4 7 0 -2.644957 0.642776 0.654787 5 6 0 -2.879409 -0.141819 -0.547944 6 6 0 -4.370976 -0.441983 -0.752134 7 8 0 -4.820959 -1.557700 -0.674486 8 6 0 -2.080574 -1.442335 -0.462113 9 8 0 -0.711602 -1.156397 -0.336564 10 1 0 -2.040776 0.206131 1.337392 11 7 0 -5.125243 0.631525 -1.059666 12 6 0 -6.561314 0.538684 -1.147926 13 1 0 -4.696554 1.529539 -0.964525 14 6 0 3.297142 -3.302044 -1.705085 15 6 0 3.216274 -2.351285 -0.526897 16 8 0 4.047831 -2.371924 0.344840 17 7 0 2.168321 -1.503177 -0.559010 18 6 0 1.692337 -0.774704 0.607433 19 15 0 0.053330 -1.461834 1.103933 20 8 0 -0.565366 -0.571038 2.127173 21 8 0 0.158534 -2.915994 1.299639 22 6 0 1.640351 0.740917 0.374447 23 6 0 2.929380 1.432569 -0.038215 24 6 0 4.191113 0.999043 0.357657 25 6 0 2.852195 2.593276 -0.804770 26 6 0 5.329367 1.706255 0.000487 27 6 0 3.986546 3.303970 -1.159106 28 6 0 5.235965 2.862348 -0.755628 29 1 0 1.475307 -1.673096 -1.253779 30 1 0 -2.976082 2.999130 2.524610 31 1 0 -2.533498 0.430732 -1.402033 32 1 0 -2.436798 -2.044870 0.361534 33 1 0 -2.236138 -2.013108 -1.367639 34 1 0 -6.939437 1.428070 -1.637231 35 1 0 -6.839016 -0.328062 -1.730649 36 1 0 2.917548 -2.861595 -2.620547 37 1 0 0.886562 0.949907 -0.377315 38 1 0 4.298214 0.091432 0.919894 39 1 0 1.886951 2.945547 -1.128157 40 1 0 6.293845 1.343577 0.312627 41 1 0 3.893594 4.197859 -1.752657 42 1 0 6.122653 3.407427 -1.031370 43 1 0 1.278508 1.190492 1.293852 44 1 0 2.365992 -1.005944 1.419875 45 1 0 -7.030162 0.453460 -0.170371 46 1 0 -1.563694 3.492752 1.614285 47 1 0 -1.544844 1.958893 2.505439 48 1 0 2.700175 -4.179594 -1.475377 49 1 0 4.325558 -3.605929 -1.844958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2851919 0.1069799 0.0881497 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2656.5420679368 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74065242 A.U. after 11 cycles Convg = 0.7934D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167136 -0.000237812 -0.000012115 2 6 -0.000371979 0.001699450 -0.000891591 3 8 0.000232773 -0.000418640 0.000724154 4 7 0.000172353 -0.000244778 0.000339866 5 6 0.000427401 -0.000319752 -0.000425900 6 6 -0.000317225 -0.000359590 0.000579985 7 8 0.000030911 0.000248843 -0.000594241 8 6 0.000149462 -0.000259833 0.000320607 9 8 -0.000486809 -0.000559200 0.000018789 10 1 -0.000387532 -0.000695353 -0.000512495 11 7 -0.000276506 -0.000019484 -0.000601859 12 6 -0.000522652 0.000264301 0.000073452 13 1 0.000175297 -0.000024559 0.000154317 14 6 -0.000483411 -0.000171215 0.000838422 15 6 0.000667162 0.000812391 -0.002070769 16 8 -0.000221276 -0.000428587 0.000656695 17 7 0.000561066 0.000766199 0.000058549 18 6 -0.000220353 -0.000728530 -0.000118488 19 15 -0.000370610 0.001869521 -0.000974755 20 8 0.000617473 -0.000589443 0.000503531 21 8 0.000300341 -0.000636864 0.000437971 22 6 0.000215080 0.000013815 0.000109836 23 6 -0.000305880 -0.000258930 -0.000043409 24 6 0.000053925 0.000125319 0.000220195 25 6 0.000198732 -0.000108106 0.000109946 26 6 -0.000170307 0.000177692 0.000090603 27 6 0.000128962 0.000020300 -0.000153572 28 6 0.000049071 0.000028210 -0.000230652 29 1 -0.000115700 -0.000048172 0.000308260 30 1 -0.000101916 -0.000152650 -0.000007112 31 1 0.000262750 0.000270359 0.000205017 32 1 -0.000018820 -0.000179259 0.000278120 33 1 -0.000130193 0.000198527 -0.000094272 34 1 -0.000067827 -0.000053922 -0.000017878 35 1 0.000125354 -0.000042645 0.000095489 36 1 -0.000053505 -0.000151486 -0.000107212 37 1 -0.000167525 0.000061311 0.000105706 38 1 0.000049621 -0.000061667 0.000082360 39 1 -0.000113208 0.000138967 -0.000021607 40 1 0.000092633 -0.000152386 0.000015719 41 1 -0.000129264 0.000020272 0.000125304 42 1 0.000005574 -0.000090378 0.000150169 43 1 -0.000027193 0.000084016 -0.000159580 44 1 0.000002122 0.000046228 -0.000037400 45 1 0.000309865 0.000303178 0.000002733 46 1 -0.000018940 -0.000089919 0.000452985 47 1 0.000176653 -0.000146643 -0.000077717 48 1 0.000228243 0.000324267 -0.000023727 49 1 0.000012945 -0.000243363 0.000117569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070769 RMS 0.000417105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001316215 RMS 0.000315507 Search for a local minimum. Step number 20 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 16 18 19 20 Trust test= 5.28D-01 RLast= 1.26D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00155 0.00255 0.00337 0.00359 0.00464 Eigenvalues --- 0.00660 0.00761 0.00900 0.01145 0.01352 Eigenvalues --- 0.01451 0.01741 0.01913 0.01965 0.01980 Eigenvalues --- 0.01996 0.01999 0.02019 0.02051 0.02146 Eigenvalues --- 0.02157 0.02372 0.02594 0.02817 0.03098 Eigenvalues --- 0.03359 0.03530 0.03960 0.04372 0.04696 Eigenvalues --- 0.04889 0.05066 0.05272 0.05304 0.05427 Eigenvalues --- 0.05773 0.05960 0.06945 0.07051 0.07103 Eigenvalues --- 0.07371 0.07456 0.07491 0.07712 0.07751 Eigenvalues --- 0.07864 0.09613 0.10077 0.11408 0.12573 Eigenvalues --- 0.13754 0.14919 0.15185 0.15373 0.15475 Eigenvalues --- 0.15772 0.15938 0.15985 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16011 0.16025 Eigenvalues --- 0.16126 0.16245 0.16466 0.16784 0.17128 Eigenvalues --- 0.18470 0.19244 0.19382 0.20081 0.21735 Eigenvalues --- 0.22001 0.22022 0.22450 0.22725 0.23351 Eigenvalues --- 0.23577 0.23888 0.24746 0.24970 0.24990 Eigenvalues --- 0.25177 0.25653 0.25787 0.26575 0.26738 Eigenvalues --- 0.28839 0.29102 0.29421 0.29631 0.29966 Eigenvalues --- 0.31357 0.32273 0.32679 0.32714 0.33678 Eigenvalues --- 0.33782 0.34803 0.34868 0.34910 0.34930 Eigenvalues --- 0.35269 0.39168 0.39553 0.39779 0.40975 Eigenvalues --- 0.42150 0.42924 0.44750 0.45886 0.46437 Eigenvalues --- 0.46980 0.49118 0.49964 0.50044 0.50054 Eigenvalues --- 0.50056 0.50060 0.50066 0.50081 0.50138 Eigenvalues --- 0.50265 0.50509 0.51774 0.53265 0.55009 Eigenvalues --- 0.56090 0.57096 0.58731 0.59158 0.62530 Eigenvalues --- 0.74833 0.82280 0.87522 0.88826 0.91632 Eigenvalues --- 1.367141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.33466873D-05. Quartic linear search produced a step of -0.31698. Iteration 1 RMS(Cart)= 0.02169088 RMS(Int)= 0.00026545 Iteration 2 RMS(Cart)= 0.00030775 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85957 0.00006 -0.00006 0.00008 0.00002 2.85958 R2 2.05102 0.00016 0.00001 0.00034 0.00035 2.05137 R3 2.04779 -0.00046 0.00014 -0.00111 -0.00097 2.04682 R4 2.04367 -0.00024 -0.00003 -0.00023 -0.00026 2.04341 R5 2.29850 0.00009 0.00007 0.00012 0.00018 2.29868 R6 2.52888 -0.00053 0.00011 -0.00061 -0.00050 2.52838 R7 2.74961 0.00046 0.00083 0.00000 0.00083 2.75044 R8 1.91007 0.00005 -0.00012 0.00039 0.00027 1.91033 R9 2.90094 -0.00064 -0.00034 0.00059 0.00025 2.90118 R10 2.88878 0.00014 -0.00011 -0.00030 -0.00040 2.88838 R11 2.05010 0.00015 -0.00016 0.00061 0.00045 2.05055 R12 2.27815 -0.00057 0.00000 0.00001 0.00002 2.27817 R13 2.54652 -0.00031 0.00047 -0.00180 -0.00132 2.54519 R14 2.65344 0.00002 -0.00021 0.00024 0.00003 2.65347 R15 2.04260 0.00026 0.00003 0.00026 0.00029 2.04289 R16 2.04401 -0.00004 0.00003 -0.00027 -0.00024 2.04377 R17 3.13572 -0.00075 -0.00054 0.00060 0.00006 3.13578 R18 2.72455 -0.00033 0.00051 -0.00131 -0.00080 2.72376 R19 1.88902 -0.00017 -0.00013 0.00064 0.00051 1.88953 R20 2.04702 -0.00001 0.00006 -0.00017 -0.00012 2.04691 R21 2.04224 0.00012 -0.00012 0.00071 0.00059 2.04283 R22 2.05511 -0.00041 0.00017 -0.00099 -0.00082 2.05429 R23 2.86505 0.00009 -0.00004 0.00007 0.00003 2.86508 R24 2.04942 -0.00002 -0.00008 0.00026 0.00018 2.04960 R25 2.05210 -0.00011 0.00002 -0.00020 -0.00018 2.05192 R26 2.04366 -0.00025 0.00008 -0.00060 -0.00052 2.04314 R27 2.27697 -0.00009 0.00007 -0.00021 -0.00013 2.27684 R28 2.54835 -0.00005 -0.00006 0.00023 0.00017 2.54851 R29 2.75007 0.00095 -0.00091 0.00434 0.00343 2.75350 R30 1.88200 0.00005 -0.00011 0.00049 0.00038 1.88238 R31 3.48705 0.00009 0.00019 -0.00022 -0.00003 3.48702 R32 2.89942 -0.00038 -0.00041 -0.00017 -0.00058 2.89884 R33 2.04173 0.00001 -0.00003 0.00019 0.00016 2.04189 R34 2.81773 0.00016 -0.00026 0.00089 0.00062 2.81836 R35 2.77986 -0.00001 -0.00010 0.00041 0.00031 2.78017 R36 2.87230 -0.00037 0.00002 -0.00089 -0.00088 2.87143 R37 2.05018 -0.00016 0.00010 -0.00055 -0.00044 2.04973 R38 2.05134 -0.00002 -0.00005 0.00017 0.00012 2.05146 R39 2.62980 -0.00012 -0.00010 0.00002 -0.00008 2.62971 R40 2.63263 -0.00003 0.00008 -0.00026 -0.00018 2.63245 R41 2.62076 -0.00004 0.00013 -0.00036 -0.00023 2.62053 R42 2.02769 0.00001 0.00006 -0.00022 -0.00016 2.02752 R43 2.61670 0.00005 -0.00003 0.00016 0.00013 2.61683 R44 2.03562 -0.00018 0.00008 -0.00046 -0.00039 2.03523 R45 2.61643 0.00014 -0.00003 0.00027 0.00023 2.61666 R46 2.03458 -0.00018 0.00006 -0.00039 -0.00033 2.03425 R47 2.61771 0.00004 0.00005 -0.00004 0.00001 2.61772 R48 2.03528 -0.00018 0.00007 -0.00043 -0.00036 2.03492 R49 2.03474 -0.00018 0.00007 -0.00042 -0.00035 2.03439 A1 1.89535 0.00012 0.00038 -0.00036 0.00002 1.89537 A2 1.89159 -0.00011 -0.00034 0.00052 0.00017 1.89176 A3 1.96357 0.00004 -0.00035 0.00090 0.00056 1.96413 A4 1.87960 0.00000 -0.00011 0.00033 0.00022 1.87983 A5 1.91101 -0.00007 0.00053 -0.00193 -0.00140 1.90961 A6 1.92065 0.00003 -0.00011 0.00053 0.00042 1.92107 A7 2.10781 0.00039 -0.00039 0.00092 0.00052 2.10834 A8 2.01259 0.00035 0.00011 0.00005 0.00016 2.01274 A9 2.16262 -0.00075 0.00008 -0.00109 -0.00102 2.16160 A10 2.14649 -0.00090 0.00046 -0.00117 -0.00071 2.14577 A11 2.03931 -0.00036 -0.00096 -0.00141 -0.00237 2.03694 A12 2.00601 0.00132 0.00042 0.00227 0.00269 2.00870 A13 1.95190 -0.00045 -0.00115 0.00417 0.00302 1.95492 A14 1.90512 0.00124 0.00048 0.00069 0.00117 1.90630 A15 1.89104 -0.00008 0.00026 0.00077 0.00104 1.89208 A16 1.92716 -0.00080 -0.00061 -0.00166 -0.00227 1.92488 A17 1.88418 0.00029 0.00063 -0.00216 -0.00154 1.88264 A18 1.90347 -0.00020 0.00043 -0.00192 -0.00150 1.90198 A19 2.13539 -0.00033 -0.00070 -0.00035 -0.00106 2.13432 A20 2.00252 0.00008 0.00042 0.00029 0.00070 2.00322 A21 2.14486 0.00024 0.00028 -0.00015 0.00012 2.14497 A22 1.91905 0.00060 0.00034 -0.00081 -0.00047 1.91858 A23 1.92283 -0.00008 0.00002 0.00080 0.00082 1.92365 A24 1.90368 -0.00014 0.00016 -0.00048 -0.00032 1.90336 A25 1.94625 0.00005 0.00016 0.00036 0.00052 1.94677 A26 1.89920 -0.00048 -0.00047 -0.00025 -0.00073 1.89847 A27 1.87169 0.00002 -0.00023 0.00038 0.00015 1.87185 A28 2.08240 0.00013 -0.00068 0.00000 -0.00068 2.08172 A29 2.11787 -0.00066 -0.00142 0.00207 0.00068 2.11855 A30 2.04193 0.00040 -0.00194 0.00438 0.00247 2.04440 A31 2.08384 0.00025 -0.00155 0.00497 0.00346 2.08730 A32 1.89913 -0.00003 0.00044 -0.00164 -0.00120 1.89793 A33 1.91835 0.00013 0.00084 -0.00077 0.00007 1.91842 A34 1.95998 0.00009 -0.00015 0.00058 0.00043 1.96041 A35 1.90205 -0.00004 -0.00042 0.00076 0.00035 1.90240 A36 1.89640 -0.00004 -0.00035 0.00068 0.00033 1.89673 A37 1.88710 -0.00011 -0.00039 0.00044 0.00005 1.88714 A38 1.96343 -0.00038 0.00002 -0.00164 -0.00161 1.96182 A39 1.88921 0.00063 0.00028 0.00140 0.00167 1.89089 A40 1.90439 -0.00005 -0.00056 0.00172 0.00116 1.90556 A41 1.89056 -0.00010 0.00018 -0.00089 -0.00071 1.88985 A42 1.91537 0.00013 0.00007 0.00004 0.00011 1.91548 A43 1.89975 -0.00022 0.00002 -0.00062 -0.00060 1.89915 A44 2.11142 0.00015 -0.00011 0.00078 0.00066 2.11208 A45 2.00131 0.00002 -0.00005 0.00002 -0.00003 2.00128 A46 2.17039 -0.00016 0.00017 -0.00074 -0.00057 2.16982 A47 2.15305 -0.00035 0.00015 -0.00235 -0.00221 2.15083 A48 2.03764 0.00014 -0.00013 -0.00091 -0.00106 2.03658 A49 2.00091 0.00013 -0.00043 -0.00029 -0.00074 2.00017 A50 1.89629 0.00033 0.00039 -0.00036 0.00003 1.89633 A51 1.96476 -0.00028 0.00010 -0.00041 -0.00031 1.96444 A52 1.86674 -0.00002 0.00048 -0.00124 -0.00077 1.86598 A53 1.95908 0.00006 -0.00026 0.00102 0.00076 1.95984 A54 1.84604 -0.00006 -0.00056 0.00142 0.00086 1.84691 A55 1.92488 -0.00001 -0.00015 -0.00042 -0.00057 1.92431 A56 1.67834 0.00066 0.00081 -0.00091 -0.00010 1.67824 A57 1.86972 -0.00096 -0.00207 0.00002 -0.00205 1.86767 A58 1.90754 -0.00050 -0.00092 0.00044 -0.00047 1.90707 A59 1.90788 0.00082 0.00098 0.00193 0.00291 1.91079 A60 1.91811 0.00073 0.00112 -0.00003 0.00109 1.91921 A61 2.12815 -0.00054 0.00010 -0.00137 -0.00127 2.12688 A62 2.05104 -0.00087 0.00024 -0.00261 -0.00238 2.04867 A63 1.89552 0.00017 -0.00013 0.00068 0.00055 1.89608 A64 1.86690 0.00033 -0.00021 0.00079 0.00058 1.86748 A65 1.88962 0.00039 -0.00006 0.00177 0.00171 1.89133 A66 1.90094 0.00011 -0.00001 -0.00089 -0.00090 1.90004 A67 1.84992 -0.00007 0.00017 0.00053 0.00070 1.85062 A68 2.15307 -0.00050 0.00019 -0.00157 -0.00138 2.15169 A69 2.07320 0.00034 -0.00016 0.00106 0.00090 2.07410 A70 2.05591 0.00017 -0.00003 0.00064 0.00061 2.05652 A71 2.10833 -0.00003 -0.00004 -0.00011 -0.00015 2.10818 A72 2.09793 -0.00010 0.00007 -0.00063 -0.00056 2.09737 A73 2.07643 0.00013 -0.00002 0.00072 0.00071 2.07714 A74 2.12121 -0.00010 0.00007 -0.00055 -0.00048 2.12072 A75 2.07979 0.00006 -0.00005 0.00031 0.00026 2.08005 A76 2.08219 0.00005 -0.00002 0.00024 0.00022 2.08241 A77 2.10723 -0.00005 0.00009 -0.00033 -0.00024 2.10699 A78 2.08150 0.00001 -0.00010 0.00029 0.00020 2.08170 A79 2.09443 0.00003 0.00001 0.00004 0.00005 2.09448 A80 2.09523 -0.00001 -0.00001 0.00001 0.00000 2.09523 A81 2.09013 0.00000 0.00002 -0.00003 -0.00001 2.09012 A82 2.09782 0.00001 -0.00001 0.00002 0.00001 2.09782 A83 2.07843 0.00002 -0.00007 0.00033 0.00026 2.07869 A84 2.10250 -0.00001 0.00010 -0.00031 -0.00021 2.10229 A85 2.10224 -0.00001 -0.00002 -0.00003 -0.00005 2.10219 D1 1.25676 -0.00031 -0.00889 0.02040 0.01151 1.26827 D2 -1.86616 0.00032 -0.00162 0.02715 0.02553 -1.84063 D3 -0.78046 -0.00031 -0.00878 0.01992 0.01114 -0.76932 D4 2.37981 0.00032 -0.00151 0.02666 0.02516 2.40497 D5 -2.90822 -0.00029 -0.00818 0.01831 0.01012 -2.89809 D6 0.25205 0.00033 -0.00091 0.02505 0.02415 0.27619 D7 -2.91599 -0.00065 -0.00349 -0.00670 -0.01019 -2.92618 D8 -0.24390 -0.00015 -0.00360 -0.00686 -0.01045 -0.25435 D9 0.24493 -0.00002 0.00405 0.00025 0.00430 0.24923 D10 2.91702 0.00048 0.00394 0.00010 0.00403 2.92106 D11 -1.49691 -0.00007 -0.00577 0.00426 -0.00151 -1.49842 D12 2.64855 0.00038 -0.00457 0.00311 -0.00147 2.64708 D13 0.57773 -0.00004 -0.00552 0.00459 -0.00093 0.57680 D14 2.10606 -0.00017 -0.00533 0.00529 -0.00003 2.10603 D15 -0.03166 0.00028 -0.00413 0.00414 0.00001 -0.03165 D16 -2.10248 -0.00013 -0.00507 0.00562 0.00055 -2.10193 D17 -1.97295 -0.00044 -0.00221 -0.03447 -0.03668 -2.00963 D18 1.19889 -0.00032 -0.00210 -0.02676 -0.02886 1.17002 D19 0.15215 0.00027 -0.00280 -0.03190 -0.03471 0.11744 D20 -2.95920 0.00039 -0.00269 -0.02419 -0.02689 -2.98609 D21 2.23153 -0.00027 -0.00225 -0.03651 -0.03876 2.19277 D22 -0.87982 -0.00015 -0.00214 -0.02880 -0.03094 -0.91076 D23 -1.03568 -0.00054 0.00002 0.00075 0.00077 -1.03491 D24 1.11623 -0.00013 0.00046 0.00119 0.00166 1.11789 D25 -3.11694 -0.00023 0.00029 0.00184 0.00213 -3.11481 D26 3.09500 -0.00029 0.00153 -0.00384 -0.00231 3.09269 D27 -1.03627 0.00013 0.00198 -0.00340 -0.00142 -1.03769 D28 1.01374 0.00003 0.00181 -0.00276 -0.00095 1.01279 D29 1.02736 -0.00004 0.00086 0.00096 0.00183 1.02919 D30 -3.10391 0.00038 0.00131 0.00140 0.00272 -3.10119 D31 -1.05390 0.00028 0.00114 0.00205 0.00319 -1.05071 D32 -3.02995 -0.00020 0.00802 -0.02923 -0.02120 -3.05115 D33 -0.18872 -0.00018 -0.00882 0.01386 0.00503 -0.18368 D34 0.14207 -0.00007 0.00815 -0.02147 -0.01330 0.12877 D35 2.98330 -0.00004 -0.00869 0.02162 0.01293 2.99623 D36 1.91835 0.00042 0.00260 -0.00303 -0.00043 1.91792 D37 -0.21978 0.00006 0.00222 -0.00373 -0.00150 -0.22128 D38 -2.28083 0.00031 0.00271 -0.00425 -0.00154 -2.28238 D39 -3.07853 -0.00009 0.00120 -0.00724 -0.00604 -3.08457 D40 -1.11647 0.00081 0.00206 -0.00551 -0.00345 -1.11992 D41 1.22177 -0.00103 -0.00011 -0.00694 -0.00706 1.21471 D42 -2.89919 -0.00006 -0.00544 0.00461 -0.00083 -2.90002 D43 -0.81763 -0.00005 -0.00518 0.00409 -0.00109 -0.81872 D44 1.28386 -0.00005 -0.00520 0.00451 -0.00069 1.28317 D45 0.54981 -0.00011 0.01187 -0.03937 -0.02751 0.52230 D46 2.63137 -0.00010 0.01213 -0.03990 -0.02777 2.60360 D47 -1.55032 -0.00010 0.01211 -0.03948 -0.02738 -1.57770 D48 -2.56090 -0.00023 -0.00609 0.01134 0.00525 -2.55564 D49 0.56923 0.00038 0.00021 0.01703 0.01725 0.58648 D50 1.63394 -0.00029 -0.00651 0.01253 0.00602 1.63996 D51 -1.51912 0.00032 -0.00021 0.01822 0.01802 -1.50110 D52 -0.43095 -0.00036 -0.00638 0.01152 0.00513 -0.42581 D53 2.69918 0.00026 -0.00008 0.01720 0.01713 2.71631 D54 2.83991 -0.00039 -0.00306 -0.00862 -0.01167 2.82824 D55 0.16984 -0.00023 -0.00197 0.00004 -0.00194 0.16791 D56 -0.31359 0.00025 0.00349 -0.00270 0.00079 -0.31280 D57 -2.98366 0.00041 0.00457 0.00595 0.01052 -2.97314 D58 -1.92408 0.00001 -0.00077 0.00022 -0.00055 -1.92463 D59 2.17811 -0.00011 -0.00079 -0.00054 -0.00133 2.17678 D60 0.06128 0.00009 -0.00099 0.00107 0.00009 0.06136 D61 0.75490 -0.00013 -0.00176 -0.00841 -0.01017 0.74473 D62 -1.42609 -0.00026 -0.00178 -0.00917 -0.01095 -1.43704 D63 2.74026 -0.00006 -0.00198 -0.00755 -0.00953 2.73073 D64 -1.02721 -0.00009 -0.00011 0.00340 0.00329 -1.02392 D65 -2.95739 0.00047 0.00156 0.00328 0.00484 -2.95255 D66 0.94696 -0.00016 -0.00046 0.00348 0.00302 0.94998 D67 1.15712 -0.00017 0.00012 0.00332 0.00344 1.16056 D68 -0.77306 0.00040 0.00179 0.00320 0.00499 -0.76807 D69 3.13129 -0.00023 -0.00022 0.00340 0.00317 3.13446 D70 -3.02613 -0.00019 -0.00056 0.00428 0.00372 -3.02241 D71 1.32688 0.00038 0.00111 0.00416 0.00527 1.33215 D72 -1.05196 -0.00025 -0.00091 0.00436 0.00346 -1.04851 D73 -0.99699 0.00010 -0.00243 0.00525 0.00283 -0.99417 D74 1.15412 0.00012 -0.00244 0.00627 0.00383 1.15795 D75 -3.13951 0.00029 -0.00240 0.00761 0.00521 -3.13430 D76 3.13996 -0.00017 -0.00282 0.00526 0.00245 -3.14078 D77 -0.99211 -0.00014 -0.00283 0.00628 0.00345 -0.98867 D78 0.99744 0.00002 -0.00280 0.00762 0.00482 1.00227 D79 1.08635 -0.00012 -0.00186 0.00312 0.00126 1.08761 D80 -3.04573 -0.00010 -0.00187 0.00413 0.00226 -3.04346 D81 -1.05617 0.00007 -0.00184 0.00547 0.00364 -1.05253 D82 -0.53902 0.00010 0.00053 0.01041 0.01093 -0.52809 D83 2.65203 0.00001 0.00048 0.00705 0.00752 2.65955 D84 -2.69313 0.00018 0.00057 0.00994 0.01051 -2.68261 D85 0.49792 0.00009 0.00052 0.00658 0.00710 0.50502 D86 1.58603 0.00000 0.00041 0.00884 0.00925 1.59528 D87 -1.50611 -0.00009 0.00036 0.00548 0.00584 -1.50027 D88 -3.08940 -0.00003 0.00018 -0.00159 -0.00140 -3.09080 D89 0.08619 -0.00005 -0.00031 -0.00092 -0.00122 0.08497 D90 0.00319 0.00006 0.00023 0.00176 0.00199 0.00518 D91 -3.10440 0.00005 -0.00026 0.00243 0.00217 -3.10223 D92 3.08782 0.00001 -0.00008 0.00121 0.00113 3.08895 D93 -0.05294 0.00002 -0.00020 0.00190 0.00170 -0.05124 D94 -0.00708 -0.00006 -0.00014 -0.00190 -0.00204 -0.00912 D95 3.13534 -0.00004 -0.00026 -0.00121 -0.00147 3.13388 D96 0.00295 -0.00002 -0.00018 -0.00044 -0.00062 0.00233 D97 -3.13197 -0.00004 -0.00039 -0.00025 -0.00063 -3.13260 D98 3.11096 -0.00001 0.00030 -0.00113 -0.00083 3.11013 D99 -0.02396 -0.00003 0.00010 -0.00093 -0.00084 -0.02480 D100 0.00483 0.00001 -0.00001 0.00071 0.00070 0.00553 D101 -3.14154 0.00002 -0.00001 0.00093 0.00092 -3.14063 D102 -3.13760 0.00000 0.00011 0.00002 0.00013 -3.13746 D103 -0.00079 0.00001 0.00011 0.00024 0.00034 -0.00044 D104 -0.00530 -0.00002 0.00003 -0.00079 -0.00076 -0.00606 D105 -3.14043 0.00000 -0.00003 0.00004 0.00001 -3.14043 D106 3.12957 -0.00001 0.00024 -0.00099 -0.00075 3.12882 D107 -0.00557 0.00001 0.00018 -0.00016 0.00002 -0.00555 D108 0.00146 0.00003 0.00006 0.00066 0.00072 0.00218 D109 3.13660 0.00001 0.00012 -0.00017 -0.00005 3.13655 D110 -3.13533 0.00001 0.00007 0.00044 0.00051 -3.13482 D111 -0.00019 -0.00001 0.00013 -0.00039 -0.00026 -0.00045 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.127747 0.001800 NO RMS Displacement 0.021675 0.001200 NO Predicted change in Energy=-6.351732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565387 -3.517686 -1.618664 2 6 0 0.652002 -3.113656 -0.815807 3 8 0 1.770806 -3.413042 -1.187693 4 7 0 0.395484 -2.455914 0.320728 5 6 0 1.423770 -1.765143 1.084832 6 6 0 2.146280 -2.706213 2.059168 7 8 0 2.076989 -2.571676 3.255187 8 6 0 0.789085 -0.600850 1.844959 9 8 0 0.185442 0.288313 0.941266 10 1 0 -0.540224 -2.090064 0.432679 11 7 0 2.895756 -3.659115 1.472406 12 6 0 3.546231 -4.685649 2.247390 13 1 0 2.792582 -3.776739 0.484828 14 6 0 -0.576264 4.969028 0.895560 15 6 0 -1.421982 3.978632 0.119324 16 8 0 -2.540374 4.258003 -0.231131 17 7 0 -0.819760 2.797887 -0.129540 18 6 0 -1.548059 1.594382 -0.509369 19 15 0 -1.469859 0.391620 0.887841 20 8 0 -1.975269 -0.935063 0.430921 21 8 0 -1.956882 1.024648 2.123366 22 6 0 -1.041574 0.990941 -1.825608 23 6 0 -1.054257 1.884475 -3.054548 24 6 0 -1.981713 2.903721 -3.248114 25 6 0 -0.129014 1.645980 -4.068246 26 6 0 -1.983112 3.649592 -4.417162 27 6 0 -0.130884 2.386117 -5.238619 28 6 0 -1.062789 3.394869 -5.419884 29 1 0 0.044928 2.629890 0.335581 30 1 0 -0.718645 -4.585910 -1.501195 31 1 0 2.161065 -1.373777 0.391518 32 1 0 0.079238 -0.971498 2.571189 33 1 0 1.559772 -0.073176 2.390194 34 1 0 4.276839 -5.183715 1.621760 35 1 0 4.051484 -4.243100 3.094430 36 1 0 0.478762 4.887438 0.657606 37 1 0 -0.029459 0.631083 -1.675150 38 1 0 -2.688138 3.143560 -2.477015 39 1 0 0.603257 0.867016 -3.938154 40 1 0 -2.706229 4.437861 -4.537736 41 1 0 0.596910 2.177137 -6.004264 42 1 0 -1.067112 3.977310 -6.325260 43 1 0 -1.645974 0.111452 -2.024842 44 1 0 -2.588226 1.872194 -0.601031 45 1 0 2.844992 -5.427285 2.621544 46 1 0 -0.363007 -3.327080 -2.665511 47 1 0 -1.458135 -2.990587 -1.311358 48 1 0 -0.702800 4.769465 1.955367 49 1 0 -0.921547 5.971926 0.685960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513226 0.000000 3 O 2.377915 1.216410 0.000000 4 N 2.410783 1.337960 2.254537 0.000000 5 C 3.786428 2.454902 2.828494 1.455469 0.000000 6 C 4.640913 3.265634 3.344054 2.479942 1.535241 7 O 5.624189 4.347105 4.532199 3.384067 2.405750 8 C 4.726438 3.662331 4.250786 2.432996 1.528463 9 O 4.647861 3.857251 4.554765 2.821342 2.402239 10 H 2.499350 2.006954 3.117168 1.010905 2.094790 11 N 4.642653 3.250827 2.898654 3.004233 2.429832 12 C 5.763324 4.497877 4.070805 4.314041 3.792853 13 H 3.970861 2.591026 1.993396 2.741822 2.506027 14 C 8.851314 8.352676 8.950295 7.510292 7.027448 15 C 7.742683 7.448251 8.157146 6.689330 6.482397 16 O 8.141693 8.054470 8.851340 7.348503 7.329699 17 N 6.493740 6.130530 6.812222 5.411283 5.227750 18 C 5.322539 5.205747 6.045601 4.568514 4.760215 19 P 4.731100 4.437530 5.411581 3.451025 3.614349 20 O 3.585876 3.633614 4.774240 2.818794 3.559508 21 O 6.047466 5.707063 6.674718 4.571372 4.504475 22 C 4.538424 4.553638 5.264170 4.307285 4.705803 23 C 5.611069 5.736253 6.287274 5.686230 6.049363 24 C 6.774625 7.004384 7.630742 6.863919 7.222882 25 C 5.731869 5.817429 6.123774 6.030234 6.371900 26 C 7.823772 8.102784 8.625669 8.085946 8.437899 27 C 6.938858 7.100823 7.325071 7.391120 7.722431 28 C 7.904435 8.154688 8.502256 8.325434 8.667181 29 H 6.479526 5.889190 6.466533 5.097893 4.666787 30 H 1.085536 2.125079 2.769705 3.016218 4.385681 31 H 4.008829 2.600401 2.608604 2.072030 1.085107 32 H 4.945046 4.048289 4.790797 2.714420 2.155665 33 H 5.696656 4.510766 4.899033 3.363881 2.141313 34 H 6.059963 4.833872 4.160350 4.919197 4.484967 35 H 6.637392 5.303025 4.922100 4.924814 4.133236 36 H 8.770277 8.137473 8.600725 7.351547 6.732934 37 H 4.183622 3.902042 4.453484 3.700494 3.933354 38 H 7.043794 7.284840 8.033278 6.977836 7.327340 39 H 5.096212 5.059366 5.219876 5.405840 5.729913 40 H 8.740418 9.063988 9.638636 8.986068 9.335278 41 H 7.281169 7.410507 7.471779 7.842911 8.153560 42 H 8.864465 9.142824 9.437462 9.364546 9.699986 43 H 3.808318 4.140505 4.979684 4.032445 4.755524 44 H 5.846217 5.950118 6.875976 5.337104 5.671725 45 H 5.766855 4.688013 4.440871 4.485854 4.218132 46 H 1.083132 2.120660 2.597016 3.201853 4.438163 47 H 1.081328 2.171035 3.258806 2.526951 3.943198 48 H 9.026043 8.465134 9.107743 7.488950 6.926849 49 H 9.771943 9.342332 9.941678 8.537941 8.094557 6 7 8 9 10 6 C 0.000000 7 O 1.205554 0.000000 8 C 2.514044 2.744375 0.000000 9 O 3.749904 4.136631 1.404157 0.000000 10 H 3.200377 3.879214 2.445272 2.538095 0.000000 11 N 1.346858 2.243035 3.732271 4.817686 3.917769 12 C 2.431759 2.764634 4.944632 6.143383 5.170043 13 H 2.010542 3.104696 3.993774 4.850790 3.735665 14 C 8.226515 8.334855 5.812837 4.742507 7.074343 15 C 7.821933 8.061202 5.370129 4.108267 6.140420 16 O 8.701179 8.950921 6.245311 4.956110 6.688737 17 N 6.624421 6.977087 4.247168 2.907751 4.928113 18 C 6.224198 6.683479 3.977957 2.610590 3.934250 19 P 4.903574 5.192840 2.646488 1.659381 2.688893 20 O 4.772350 5.203439 3.122956 2.534911 1.842114 21 O 5.546114 5.521475 3.203137 2.555210 3.816643 22 C 6.238818 6.944937 4.399793 3.107225 3.852766 23 C 7.580762 8.335151 5.794819 4.477848 5.312433 24 C 8.756650 9.420507 6.774860 5.393313 6.368988 25 C 7.852627 8.734285 6.391959 5.199745 5.863910 26 C 9.969503 10.679585 8.060117 6.686821 7.651571 27 C 9.185586 10.079640 7.742441 6.533898 7.236531 28 C 10.171409 10.987025 8.495479 7.188394 8.038038 29 H 5.988358 6.301560 3.642756 2.422722 4.757078 30 H 4.941381 5.873319 5.417629 5.526395 3.162429 31 H 2.134634 3.105259 2.142951 2.639669 2.794946 32 H 2.746646 2.649421 1.081051 2.062777 2.491615 33 H 2.717803 2.694110 1.081517 2.029495 3.508516 34 H 3.296760 3.785521 5.763411 6.866272 5.847109 35 H 2.657742 2.591935 5.046822 6.333728 5.727501 36 H 7.899906 8.058544 5.623825 4.617190 7.055101 37 H 5.460450 6.245239 3.818225 2.647510 3.479722 38 H 8.841289 9.393003 6.692619 5.300428 6.361656 39 H 7.149599 8.108061 5.969386 4.931350 5.399635 40 H 10.867557 11.521390 8.851250 7.456539 8.485894 41 H 9.553355 10.510912 8.328532 7.209532 7.806171 42 H 11.193481 12.023293 9.547644 8.244998 9.097274 43 H 6.244963 6.995594 4.627337 3.490439 3.479765 44 H 7.103099 7.508836 4.848199 3.546912 4.578466 45 H 2.865082 3.024207 5.303236 6.524155 5.233341 46 H 5.385591 6.448169 5.394812 5.136215 3.340718 47 H 4.942988 5.790157 4.552272 4.304283 2.166834 48 H 8.000862 7.956702 5.574781 4.679540 7.028381 49 H 9.306307 9.411975 6.889914 5.796038 8.074975 11 12 13 14 15 11 N 0.000000 12 C 1.441350 0.000000 13 H 0.999896 2.121492 0.000000 14 C 9.318397 10.584667 9.381165 0.000000 15 C 8.877436 10.211834 8.834134 1.516135 0.000000 16 O 9.753682 11.098592 9.670062 2.373335 1.204853 17 N 7.619984 8.984151 7.526764 2.413290 1.348615 18 C 7.160597 8.543435 6.977000 3.782386 2.468967 19 P 5.984042 7.265548 5.975453 4.663822 3.668729 20 O 5.677326 6.917616 5.550715 6.085342 4.954556 21 O 6.775653 7.931400 6.949498 4.355657 3.609477 22 C 6.928382 8.358285 6.539850 4.842153 3.585216 23 C 8.174797 9.614653 7.705498 5.034511 3.820233 24 C 9.441600 10.879212 9.019827 4.838472 3.578879 25 C 8.245731 9.668722 7.659770 5.990162 4.964753 26 C 10.578637 12.019406 10.098868 5.652004 4.582886 27 C 9.525924 10.934869 8.904229 6.670677 5.736775 28 C 10.626967 12.055078 10.057906 6.526831 5.581454 29 H 6.997941 8.332541 6.972573 2.484154 2.004419 30 H 4.771284 5.678997 4.114336 9.851982 8.744835 31 H 2.632652 4.041217 2.486312 6.926630 6.446751 32 H 4.045167 5.091149 4.425439 6.207033 5.724430 33 H 3.935244 5.024073 4.343572 5.676302 5.519498 34 H 2.062548 1.083177 2.339918 11.276443 10.894149 35 H 2.075502 1.081021 2.934681 10.541081 10.315375 36 H 8.919042 10.177463 8.969480 1.084600 2.174512 37 H 6.072050 7.512623 5.662006 5.072013 4.045410 38 H 9.646459 11.067243 9.311355 4.377969 3.006904 39 H 7.417249 8.817831 6.776458 6.448454 5.499716 40 H 11.535383 12.975732 11.087954 5.859999 4.852668 41 H 9.759463 11.130413 9.076228 7.535155 6.694747 42 H 11.611327 13.031505 11.018159 7.305113 6.454347 43 H 6.861139 8.259729 6.412273 5.767935 4.427494 44 H 8.060308 9.420740 7.876714 3.984740 2.513189 45 H 2.109388 1.087084 2.700482 11.080042 10.627297 46 H 5.277513 6.423741 4.481581 9.030621 7.889877 47 H 5.210819 6.370369 4.681123 8.306844 7.114645 48 H 9.177353 10.370087 9.349747 1.085830 2.124545 49 H 10.389766 11.661174 10.434159 1.081183 2.131837 16 17 18 19 20 16 O 0.000000 17 N 2.258932 0.000000 18 C 2.856043 1.457091 0.000000 19 P 4.164976 2.692177 1.845250 0.000000 20 O 5.265510 3.947687 2.732169 1.491409 0.000000 21 O 4.042117 3.084317 2.724523 1.471203 2.589435 22 C 3.932233 2.488153 1.534000 2.811658 3.110177 23 C 3.976665 3.073270 2.608818 4.236009 4.576741 24 C 3.353859 3.329691 3.066456 4.866083 5.317105 25 C 5.230752 4.161421 3.831704 5.285270 5.505719 26 C 4.266563 4.523549 4.436666 6.246669 6.672558 27 C 5.863833 5.171730 5.000104 6.580606 6.824638 28 C 5.463645 5.329465 5.252657 6.998043 7.335725 29 H 3.107363 0.996115 2.079380 2.758519 4.098680 30 H 9.118474 7.510800 6.314084 5.572039 4.317506 31 H 7.362620 5.153601 4.835200 4.067748 4.159721 32 H 6.485604 4.723388 4.326855 2.662978 2.966997 33 H 6.514727 4.500470 4.565832 3.413468 4.132568 34 H 11.792101 9.630594 9.187695 8.040369 7.652319 35 H 11.259694 9.148688 8.855419 7.538892 7.372865 36 H 3.209552 2.583017 4.039065 4.905355 6.322592 37 H 4.641599 2.776423 2.143160 2.949748 3.267189 38 H 2.511536 3.020094 2.751611 4.514381 5.059589 39 H 5.926486 4.500976 4.112638 5.273902 5.383782 40 H 4.313548 5.067590 5.065024 6.880230 7.354602 41 H 6.892142 6.074921 5.927425 7.413549 7.596940 42 H 6.275962 6.311828 6.303511 8.065247 8.402508 43 H 4.605566 3.389947 2.122577 2.931422 2.689684 44 H 2.414788 2.051020 1.080522 2.378988 3.053085 45 H 11.443108 9.415536 8.854678 7.448712 6.943616 46 H 8.258367 6.644923 5.502190 5.261194 4.231906 47 H 7.408117 5.942277 4.655451 4.034345 2.743747 48 H 2.901560 2.871869 4.107375 4.570943 6.040261 49 H 2.529661 3.278707 4.580853 5.610812 6.991557 21 22 23 24 25 21 O 0.000000 22 C 4.053803 0.000000 23 C 5.325864 1.519493 0.000000 24 C 5.690723 2.562442 1.391583 0.000000 25 C 6.485615 2.508239 1.393031 2.384747 0.000000 26 C 7.047661 3.830283 2.415600 1.386723 2.752068 27 C 7.706276 3.797962 2.423722 2.766874 1.384767 28 C 7.957259 4.324135 2.806453 2.408783 2.399474 29 H 3.127334 2.921880 3.640993 4.126152 4.515753 30 H 6.793308 5.595604 6.662689 7.793692 6.765638 31 H 5.070426 4.556801 5.729736 6.979005 5.852596 32 H 2.886335 4.943603 6.410172 7.288973 7.139793 33 H 3.693680 5.066787 6.349076 7.293459 6.893398 34 H 8.812188 8.848516 10.012380 11.326595 9.921312 35 H 8.049385 8.805748 10.071033 11.300636 10.171615 36 H 4.796036 4.864202 5.014781 5.024313 5.762822 37 H 4.277683 1.084671 2.126956 3.383843 2.601314 38 H 5.117424 2.787341 2.142056 1.072918 3.365096 39 H 6.581883 2.680238 2.136196 3.362497 1.077000 40 H 7.522089 4.691266 3.383584 2.131111 3.828454 41 H 8.597002 4.642505 3.393056 3.843642 2.134774 42 H 8.993842 5.400549 3.882999 3.384955 3.377757 43 H 4.258899 1.085585 2.134018 3.066901 2.971774 44 H 2.922202 2.160631 2.893606 2.904988 4.256815 45 H 8.058139 8.722166 10.044102 11.276330 10.179836 46 H 6.664181 4.450977 5.271573 6.463940 5.172402 47 H 5.307371 4.036154 5.193078 6.226397 5.555605 48 H 3.952797 5.356098 5.791886 5.673873 6.809500 49 H 5.254866 5.579659 5.542226 5.100468 6.476448 26 27 28 29 30 26 C 0.000000 27 C 2.387866 0.000000 28 C 1.384676 1.385238 0.000000 29 H 5.267002 5.582297 5.910805 0.000000 30 H 8.827526 7.932399 8.897606 7.484956 0.000000 31 H 8.095174 7.147606 8.179585 4.528854 4.710933 32 H 8.628141 8.503577 9.177507 4.238999 5.503172 33 H 8.529427 8.191777 8.938819 3.717896 6.379566 34 H 12.396890 11.126328 12.316188 8.978628 5.921577 35 H 12.455318 11.440211 12.529482 8.420317 6.632603 36 H 5.774631 6.433797 6.445156 2.321300 9.789715 37 H 4.521812 3.973505 4.767528 2.836160 5.265192 38 H 2.125394 3.839234 3.371260 3.955275 8.035909 39 H 3.829031 2.130220 3.370648 4.656637 6.117238 40 H 1.076479 3.366496 2.137035 5.881058 9.726228 41 H 3.368015 1.076833 2.139853 6.379914 8.230863 42 H 2.141796 2.142244 1.076551 6.886144 9.834723 43 H 4.284308 4.218763 4.758912 3.843602 4.816570 44 H 4.253019 5.273506 5.278906 2.895659 6.783268 45 H 12.459681 11.475506 12.560482 8.830858 5.514018 46 H 7.373396 6.270199 7.298004 6.682699 1.751217 47 H 7.349394 6.789251 7.603311 6.046600 1.768598 48 H 6.595638 7.600057 7.510888 2.785782 9.973520 49 H 5.706313 6.970208 6.628915 3.496575 10.783910 31 32 33 34 35 31 H 0.000000 32 H 3.040854 0.000000 33 H 2.459232 1.741184 0.000000 34 H 4.528314 6.021963 5.838712 0.000000 35 H 4.371777 5.172610 4.908446 1.761902 0.000000 36 H 6.488741 6.176451 5.364525 10.806623 10.102929 37 H 3.617869 4.539986 4.421386 7.951459 7.947368 38 H 7.221467 7.076471 7.216776 11.604067 11.446670 39 H 5.118006 6.784267 6.468916 9.001067 9.352048 40 H 9.042302 9.357179 9.302926 13.389449 13.389389 41 H 7.480748 9.149878 8.744022 11.219637 11.659320 42 H 9.174441 10.244590 9.963237 13.252824 13.509469 43 H 4.747446 5.027190 5.459252 8.741636 8.810794 44 H 5.837571 5.026423 5.471542 10.092361 9.753922 45 H 4.676719 5.244613 5.511061 1.763258 1.755431 46 H 4.419475 5.759112 6.312299 6.584524 7.314626 47 H 4.314217 4.638363 5.596476 6.804625 7.164891 48 H 6.956060 5.826618 5.362786 11.134356 10.253146 49 H 7.971734 7.264075 6.753119 12.342903 11.613721 36 37 38 39 40 36 H 0.000000 37 H 4.880225 0.000000 38 H 4.784999 3.744876 0.000000 39 H 6.107397 2.361606 4.260382 0.000000 40 H 6.110472 5.463612 2.433539 4.905419 0.000000 41 H 7.193066 4.639380 4.915994 2.446480 4.262900 42 H 7.209610 5.822155 4.258151 4.261729 2.468614 43 H 5.875379 1.733615 3.237939 3.048062 5.114352 44 H 4.481325 3.039963 2.268407 4.725710 4.700449 45 H 10.763345 7.964161 11.404833 9.363399 13.393746 46 H 8.901123 4.093791 6.878295 4.488177 8.324075 47 H 8.348153 3.910237 6.363916 5.102009 8.194455 48 H 1.759030 5.546192 5.121635 7.188079 6.803240 49 H 1.771379 5.907221 4.596184 7.054613 5.729349 41 42 43 44 45 41 H 0.000000 42 H 2.472375 0.000000 43 H 5.013320 5.811501 0.000000 44 H 6.279571 6.285865 2.452609 0.000000 45 H 11.716896 13.557148 8.510892 9.653353 0.000000 46 H 6.508849 8.200223 3.725582 6.020475 6.531084 47 H 7.276809 8.593236 3.188571 5.042649 6.318395 48 H 8.471430 8.326405 6.199091 4.299323 10.816854 49 H 7.839976 7.290877 6.497568 4.608900 12.160399 46 47 48 49 46 H 0.000000 47 H 1.773770 0.000000 48 H 9.328559 8.453427 0.000000 49 H 9.900295 9.198035 1.762145 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176990 2.646878 1.916644 2 6 0 -2.725754 1.984837 0.671488 3 8 0 -3.226959 2.647558 -0.216908 4 7 0 -2.650084 0.649148 0.652868 5 6 0 -2.880449 -0.140014 -0.548193 6 6 0 -4.369823 -0.448363 -0.757126 7 8 0 -4.807178 -1.570980 -0.714570 8 6 0 -2.077956 -1.437814 -0.459215 9 8 0 -0.710130 -1.146928 -0.332351 10 1 0 -2.045400 0.218718 1.339173 11 7 0 -5.134702 0.624645 -1.035768 12 6 0 -6.567475 0.516050 -1.149154 13 1 0 -4.715083 1.525291 -0.923755 14 6 0 3.285324 -3.314063 -1.685586 15 6 0 3.214042 -2.348581 -0.518784 16 8 0 4.043861 -2.367902 0.354541 17 7 0 2.167703 -1.498500 -0.554824 18 6 0 1.693647 -0.765644 0.611927 19 15 0 0.052870 -1.447125 1.110306 20 8 0 -0.569440 -0.551526 2.127623 21 8 0 0.153363 -2.900822 1.313047 22 6 0 1.647135 0.749419 0.376184 23 6 0 2.939123 1.431687 -0.041110 24 6 0 4.198758 0.982360 0.343504 25 6 0 2.868518 2.595992 -0.802652 26 6 0 5.341882 1.679333 -0.017737 27 6 0 4.007963 3.296577 -1.161018 28 6 0 5.255266 2.840273 -0.767434 29 1 0 1.471182 -1.675323 -1.244633 30 1 0 -3.010145 2.987867 2.523247 31 1 0 -2.535236 0.430292 -1.404368 32 1 0 -2.433501 -2.041187 0.364314 33 1 0 -2.229715 -2.009564 -1.364615 34 1 0 -6.949561 1.418755 -1.610029 35 1 0 -6.824664 -0.331519 -1.768902 36 1 0 2.916382 -2.876850 -2.607044 37 1 0 0.891707 0.960624 -0.372971 38 1 0 4.299327 0.070403 0.899718 39 1 0 1.905041 2.959337 -1.118280 40 1 0 6.304489 1.305182 0.285914 41 1 0 3.920524 4.193998 -1.749711 42 1 0 6.145612 3.377337 -1.046372 43 1 0 1.291976 1.203018 1.296295 44 1 0 2.367803 -0.997344 1.423935 45 1 0 -7.049537 0.387447 -0.183324 46 1 0 -1.608512 3.519016 1.617672 47 1 0 -1.556021 1.981418 2.500451 48 1 0 2.673561 -4.179813 -1.450536 49 1 0 4.308895 -3.636054 -1.818184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2860069 0.1067058 0.0880424 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2656.3413141835 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74071434 A.U. after 11 cycles Convg = 0.9811D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064988 0.000187065 -0.000300621 2 6 -0.000483691 -0.000116145 0.000279509 3 8 0.000173749 -0.000046685 0.000022701 4 7 0.000284978 0.000146671 -0.000065718 5 6 0.000011523 -0.000374272 -0.000184254 6 6 0.000316410 0.000255588 0.000004690 7 8 -0.000109962 -0.000025007 -0.000246297 8 6 0.000107115 -0.000053212 0.000224975 9 8 -0.000707082 -0.000257582 -0.000046976 10 1 -0.000132195 -0.000291377 -0.000136512 11 7 -0.000680118 -0.000314819 -0.000742779 12 6 -0.000296742 0.000410461 0.000041910 13 1 0.000647473 0.000235694 0.000426954 14 6 0.000006720 -0.000033112 0.000230314 15 6 -0.000124444 0.000114773 0.000037855 16 8 -0.000035861 0.000094653 0.000055064 17 7 0.000319248 -0.000120337 -0.000206580 18 6 0.000052542 -0.000043193 0.000029346 19 15 0.000109167 0.001061723 -0.000323227 20 8 0.000251865 0.000029894 0.000187573 21 8 0.000234128 -0.000422034 0.000115398 22 6 -0.000044087 -0.000029978 0.000116007 23 6 -0.000052470 0.000035531 -0.000036197 24 6 -0.000002589 -0.000012488 0.000097663 25 6 -0.000037570 -0.000044329 -0.000028306 26 6 0.000005688 0.000046464 -0.000051164 27 6 0.000019088 -0.000001597 -0.000032903 28 6 0.000018826 0.000044611 -0.000074360 29 1 -0.000155370 -0.000040180 0.000069203 30 1 0.000061555 -0.000035570 0.000094068 31 1 0.000131226 0.000004035 0.000192062 32 1 -0.000034905 -0.000085050 0.000175833 33 1 -0.000175947 0.000099313 -0.000053713 34 1 -0.000010291 -0.000144903 0.000062400 35 1 0.000103319 -0.000194982 0.000034060 36 1 -0.000033342 -0.000049387 -0.000083369 37 1 -0.000003699 0.000026289 0.000046219 38 1 -0.000022720 -0.000014162 -0.000106701 39 1 -0.000001875 0.000020009 0.000004821 40 1 0.000006921 -0.000052750 0.000005088 41 1 -0.000019780 0.000010397 0.000024106 42 1 0.000013239 -0.000026348 0.000014395 43 1 0.000054024 -0.000002267 -0.000007289 44 1 0.000077161 -0.000033271 0.000047027 45 1 0.000141751 0.000131694 0.000070706 46 1 -0.000048773 -0.000066885 0.000077006 47 1 0.000120736 -0.000007443 0.000044923 48 1 0.000044936 0.000053374 -0.000068941 49 1 -0.000034889 -0.000068874 -0.000035968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061723 RMS 0.000203387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000723277 RMS 0.000174325 Search for a local minimum. Step number 21 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 Trust test= 9.75D-01 RLast= 1.21D-01 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00129 0.00269 0.00339 0.00357 0.00487 Eigenvalues --- 0.00640 0.00681 0.00896 0.01143 0.01340 Eigenvalues --- 0.01472 0.01751 0.01913 0.01963 0.01980 Eigenvalues --- 0.01999 0.02017 0.02051 0.02141 0.02157 Eigenvalues --- 0.02181 0.02369 0.02544 0.02823 0.03204 Eigenvalues --- 0.03503 0.03648 0.04076 0.04470 0.04674 Eigenvalues --- 0.04885 0.05082 0.05288 0.05343 0.05415 Eigenvalues --- 0.05781 0.05964 0.06962 0.07066 0.07115 Eigenvalues --- 0.07366 0.07442 0.07488 0.07712 0.07787 Eigenvalues --- 0.07844 0.09607 0.10055 0.11429 0.12556 Eigenvalues --- 0.13656 0.14881 0.15151 0.15412 0.15670 Eigenvalues --- 0.15768 0.15958 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16019 0.16029 Eigenvalues --- 0.16165 0.16450 0.16490 0.16759 0.17002 Eigenvalues --- 0.18499 0.19180 0.19437 0.20105 0.21601 Eigenvalues --- 0.22002 0.22021 0.22383 0.22589 0.23408 Eigenvalues --- 0.23639 0.24114 0.24770 0.24976 0.25060 Eigenvalues --- 0.25555 0.25671 0.26023 0.26633 0.27130 Eigenvalues --- 0.28820 0.29187 0.29421 0.29600 0.30138 Eigenvalues --- 0.31695 0.32452 0.32689 0.32938 0.33677 Eigenvalues --- 0.33878 0.34810 0.34872 0.34891 0.34915 Eigenvalues --- 0.35339 0.38550 0.39321 0.39793 0.40946 Eigenvalues --- 0.42126 0.42920 0.44747 0.45730 0.46436 Eigenvalues --- 0.46981 0.49459 0.50000 0.50045 0.50055 Eigenvalues --- 0.50056 0.50060 0.50066 0.50081 0.50163 Eigenvalues --- 0.50408 0.50675 0.53125 0.53250 0.55412 Eigenvalues --- 0.56106 0.57216 0.58901 0.59840 0.63569 Eigenvalues --- 0.74765 0.81810 0.87277 0.88769 0.91560 Eigenvalues --- 1.376511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06758058D-05. Quartic linear search produced a step of -0.01501. Iteration 1 RMS(Cart)= 0.02017592 RMS(Int)= 0.00012190 Iteration 2 RMS(Cart)= 0.00017563 RMS(Int)= 0.00002716 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85958 -0.00003 0.00000 -0.00005 -0.00005 2.85953 R2 2.05137 0.00004 -0.00001 0.00028 0.00027 2.05164 R3 2.04682 -0.00010 0.00001 -0.00076 -0.00075 2.04607 R4 2.04341 -0.00009 0.00000 -0.00021 -0.00020 2.04321 R5 2.29868 0.00016 0.00000 0.00018 0.00018 2.29886 R6 2.52838 -0.00019 0.00001 -0.00056 -0.00055 2.52783 R7 2.75044 0.00016 -0.00001 -0.00018 -0.00019 2.75025 R8 1.91033 0.00000 0.00000 0.00015 0.00015 1.91048 R9 2.90118 -0.00039 0.00000 -0.00013 -0.00013 2.90105 R10 2.88838 0.00042 0.00001 0.00021 0.00022 2.88859 R11 2.05055 -0.00003 -0.00001 0.00036 0.00035 2.05090 R12 2.27817 -0.00024 0.00000 -0.00011 -0.00011 2.27805 R13 2.54519 -0.00009 0.00002 -0.00158 -0.00156 2.54363 R14 2.65347 0.00022 0.00000 0.00013 0.00013 2.65360 R15 2.04289 0.00017 0.00000 0.00047 0.00046 2.04336 R16 2.04377 -0.00010 0.00000 -0.00043 -0.00043 2.04335 R17 3.13578 -0.00061 0.00000 -0.00069 -0.00069 3.13508 R18 2.72376 -0.00006 0.00001 -0.00116 -0.00114 2.72261 R19 1.88953 -0.00052 -0.00001 -0.00051 -0.00052 1.88901 R20 2.04691 0.00002 0.00000 -0.00014 -0.00013 2.04677 R21 2.04283 0.00000 -0.00001 0.00046 0.00045 2.04329 R22 2.05429 -0.00016 0.00001 -0.00093 -0.00092 2.05337 R23 2.86508 -0.00005 0.00000 -0.00009 -0.00009 2.86499 R24 2.04960 -0.00001 0.00000 0.00012 0.00012 2.04972 R25 2.05192 -0.00008 0.00000 -0.00016 -0.00016 2.05176 R26 2.04314 -0.00005 0.00001 -0.00046 -0.00045 2.04269 R27 2.27684 0.00004 0.00000 -0.00008 -0.00008 2.27676 R28 2.54851 0.00020 0.00000 0.00049 0.00048 2.54900 R29 2.75350 -0.00005 -0.00005 0.00313 0.00308 2.75658 R30 1.88238 -0.00010 -0.00001 0.00004 0.00003 1.88242 R31 3.48702 -0.00012 0.00000 -0.00088 -0.00088 3.48613 R32 2.89884 0.00000 0.00001 0.00032 0.00032 2.89916 R33 2.04189 -0.00009 0.00000 -0.00018 -0.00019 2.04171 R34 2.81836 -0.00017 -0.00001 0.00015 0.00014 2.81849 R35 2.78017 -0.00016 0.00000 0.00006 0.00006 2.78023 R36 2.87143 0.00015 0.00001 0.00006 0.00007 2.87150 R37 2.04973 -0.00001 0.00001 -0.00032 -0.00032 2.04941 R38 2.05146 -0.00003 0.00000 0.00002 0.00001 2.05147 R39 2.62971 0.00003 0.00000 0.00022 0.00022 2.62993 R40 2.63245 0.00004 0.00000 -0.00014 -0.00013 2.63232 R41 2.62053 0.00010 0.00000 -0.00005 -0.00005 2.62047 R42 2.02752 -0.00006 0.00000 -0.00032 -0.00032 2.02720 R43 2.61683 0.00001 0.00000 0.00016 0.00015 2.61698 R44 2.03523 -0.00002 0.00001 -0.00032 -0.00031 2.03492 R45 2.61666 0.00003 0.00000 0.00022 0.00022 2.61688 R46 2.03425 -0.00004 0.00000 -0.00032 -0.00031 2.03394 R47 2.61772 -0.00004 0.00000 -0.00017 -0.00017 2.61755 R48 2.03492 -0.00003 0.00001 -0.00032 -0.00031 2.03461 R49 2.03439 -0.00003 0.00001 -0.00030 -0.00030 2.03409 A1 1.89537 -0.00016 0.00000 -0.00075 -0.00075 1.89463 A2 1.89176 0.00013 0.00000 0.00102 0.00102 1.89278 A3 1.96413 -0.00012 -0.00001 -0.00077 -0.00078 1.96335 A4 1.87983 0.00003 0.00000 0.00059 0.00059 1.88042 A5 1.90961 0.00009 0.00002 -0.00151 -0.00149 1.90812 A6 1.92107 0.00004 -0.00001 0.00145 0.00145 1.92252 A7 2.10834 0.00005 -0.00001 0.00067 0.00066 2.10900 A8 2.01274 0.00004 0.00000 -0.00020 -0.00021 2.01254 A9 2.16160 -0.00010 0.00002 -0.00064 -0.00063 2.16097 A10 2.14577 0.00016 0.00001 0.00081 0.00081 2.14658 A11 2.03694 -0.00030 0.00004 -0.00053 -0.00050 2.03644 A12 2.00870 0.00022 -0.00004 0.00268 0.00264 2.01134 A13 1.95492 -0.00014 -0.00005 0.00370 0.00366 1.95858 A14 1.90630 0.00050 -0.00002 0.00017 0.00016 1.90645 A15 1.89208 0.00004 -0.00002 0.00235 0.00234 1.89442 A16 1.92488 -0.00042 0.00003 -0.00319 -0.00316 1.92172 A17 1.88264 0.00007 0.00002 -0.00163 -0.00161 1.88103 A18 1.90198 -0.00005 0.00002 -0.00146 -0.00144 1.90053 A19 2.13432 -0.00033 0.00002 -0.00080 -0.00080 2.13352 A20 2.00322 0.00051 -0.00001 0.00197 0.00195 2.00517 A21 2.14497 -0.00017 0.00000 -0.00084 -0.00086 2.14412 A22 1.91858 0.00072 0.00001 -0.00010 -0.00009 1.91849 A23 1.92365 -0.00002 -0.00001 0.00043 0.00042 1.92407 A24 1.90336 -0.00022 0.00000 0.00021 0.00021 1.90357 A25 1.94677 -0.00014 -0.00001 0.00052 0.00051 1.94728 A26 1.89847 -0.00039 0.00001 -0.00109 -0.00108 1.89740 A27 1.87185 0.00002 0.00000 0.00000 0.00000 1.87185 A28 2.08172 0.00035 0.00001 -0.00070 -0.00069 2.08103 A29 2.11855 -0.00065 -0.00001 0.00005 -0.00020 2.11835 A30 2.04440 0.00052 -0.00004 0.00549 0.00521 2.04961 A31 2.08730 0.00015 -0.00005 0.00437 0.00408 2.09137 A32 1.89793 0.00014 0.00002 -0.00034 -0.00032 1.89761 A33 1.91842 0.00028 0.00000 0.00079 0.00079 1.91921 A34 1.96041 0.00001 -0.00001 -0.00025 -0.00026 1.96015 A35 1.90240 -0.00016 -0.00001 0.00018 0.00018 1.90258 A36 1.89673 -0.00010 0.00000 0.00001 0.00001 1.89674 A37 1.88714 -0.00018 0.00000 -0.00038 -0.00038 1.88676 A38 1.96182 -0.00014 0.00002 -0.00151 -0.00148 1.96034 A39 1.89089 0.00013 -0.00003 0.00120 0.00117 1.89206 A40 1.90556 -0.00010 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A59 1.91079 0.00010 -0.00004 0.00083 0.00078 1.91157 A60 1.91921 0.00049 -0.00002 0.00247 0.00245 1.92165 A61 2.12688 -0.00022 0.00002 -0.00024 -0.00022 2.12665 A62 2.04867 0.00045 0.00004 0.00094 0.00098 2.04965 A63 1.89608 -0.00022 -0.00001 -0.00037 -0.00038 1.89570 A64 1.86748 -0.00006 -0.00001 0.00000 -0.00001 1.86747 A65 1.89133 -0.00007 -0.00003 0.00044 0.00041 1.89174 A66 1.90004 -0.00019 0.00001 -0.00070 -0.00068 1.89936 A67 1.85062 0.00005 -0.00001 -0.00046 -0.00047 1.85015 A68 2.15169 0.00024 0.00002 0.00018 0.00020 2.15189 A69 2.07410 -0.00018 -0.00001 -0.00021 -0.00022 2.07388 A70 2.05652 -0.00007 -0.00001 -0.00001 -0.00002 2.05649 A71 2.10818 -0.00002 0.00000 -0.00004 -0.00004 2.10814 A72 2.09737 0.00007 0.00001 0.00007 0.00008 2.09745 A73 2.07714 -0.00005 -0.00001 0.00002 0.00000 2.07714 A74 2.12072 0.00007 0.00001 0.00005 0.00006 2.12078 A75 2.08005 -0.00004 0.00000 0.00002 0.00002 2.08007 A76 2.08241 -0.00004 0.00000 -0.00007 -0.00008 2.08233 A77 2.10699 0.00005 0.00000 0.00002 0.00003 2.10702 A78 2.08170 -0.00004 0.00000 0.00004 0.00003 2.08173 A79 2.09448 -0.00001 0.00000 -0.00006 -0.00006 2.09442 A80 2.09523 0.00001 0.00000 0.00001 0.00001 2.09524 A81 2.09012 0.00000 0.00000 -0.00004 -0.00004 2.09009 A82 2.09782 0.00000 0.00000 0.00003 0.00003 2.09786 A83 2.07869 -0.00004 0.00000 -0.00002 -0.00002 2.07867 A84 2.10229 0.00004 0.00000 -0.00001 -0.00001 2.10228 A85 2.10219 0.00000 0.00000 0.00003 0.00003 2.10222 D1 1.26827 0.00004 -0.00017 0.01893 0.01875 1.28703 D2 -1.84063 0.00006 -0.00038 0.02460 0.02422 -1.81640 D3 -0.76932 0.00002 -0.00017 0.01807 0.01790 -0.75142 D4 2.40497 0.00004 -0.00038 0.02375 0.02337 2.42834 D5 -2.89809 -0.00004 -0.00015 0.01602 0.01587 -2.88223 D6 0.27619 -0.00002 -0.00036 0.02170 0.02134 0.29753 D7 -2.92618 -0.00008 0.00015 -0.01004 -0.00988 -2.93606 D8 -0.25435 0.00016 0.00016 -0.00222 -0.00206 -0.25641 D9 0.24923 -0.00007 -0.00006 -0.00419 -0.00426 0.24497 D10 2.92106 0.00017 -0.00006 0.00362 0.00356 2.92462 D11 -1.49842 0.00001 0.00002 0.00827 0.00829 -1.49013 D12 2.64708 0.00029 0.00002 0.00972 0.00974 2.65682 D13 0.57680 0.00004 0.00001 0.01001 0.01003 0.58683 D14 2.10603 -0.00010 0.00000 0.00135 0.00134 2.10737 D15 -0.03165 0.00018 0.00000 0.00279 0.00279 -0.02886 D16 -2.10193 -0.00007 -0.00001 0.00309 0.00308 -2.09886 D17 -2.00963 0.00007 0.00055 -0.00096 -0.00041 -2.01004 D18 1.17002 -0.00003 0.00043 -0.01027 -0.00983 1.16019 D19 0.11744 0.00032 0.00052 -0.00045 0.00006 0.11751 D20 -2.98609 0.00021 0.00040 -0.00976 -0.00936 -2.99544 D21 2.19277 0.00006 0.00058 -0.00502 -0.00444 2.18834 D22 -0.91076 -0.00005 0.00046 -0.01432 -0.01386 -0.92461 D23 -1.03491 -0.00032 -0.00001 -0.00071 -0.00072 -1.03564 D24 1.11789 -0.00002 -0.00002 0.00017 0.00014 1.11803 D25 -3.11481 -0.00014 -0.00003 0.00055 0.00051 -3.11430 D26 3.09269 -0.00020 0.00003 -0.00336 -0.00333 3.08936 D27 -1.03769 0.00010 0.00002 -0.00248 -0.00246 -1.04015 D28 1.01279 -0.00002 0.00001 -0.00210 -0.00209 1.01070 D29 1.02919 0.00000 -0.00003 0.00138 0.00135 1.03054 D30 -3.10119 0.00029 -0.00004 0.00226 0.00222 -3.09898 D31 -1.05071 0.00017 -0.00005 0.00264 0.00259 -1.04812 D32 -3.05115 0.00018 0.00032 -0.01498 -0.01467 -3.06582 D33 -0.18368 0.00028 -0.00008 0.02610 0.02604 -0.15764 D34 0.12877 0.00008 0.00020 -0.02434 -0.02416 0.10461 D35 2.99623 0.00018 -0.00019 0.01673 0.01656 3.01279 D36 1.91792 0.00048 0.00001 0.00230 0.00231 1.92023 D37 -0.22128 0.00010 0.00002 0.00147 0.00149 -0.21979 D38 -2.28238 0.00041 0.00002 0.00184 0.00186 -2.28051 D39 -3.08457 0.00007 0.00009 -0.00522 -0.00513 -3.08970 D40 -1.11992 0.00025 0.00005 -0.00492 -0.00487 -1.12478 D41 1.21471 -0.00054 0.00011 -0.00779 -0.00768 1.20703 D42 -2.90002 -0.00003 0.00001 0.00152 0.00154 -2.89848 D43 -0.81872 0.00003 0.00002 0.00200 0.00203 -0.81669 D44 1.28317 0.00000 0.00001 0.00190 0.00191 1.28508 D45 0.52230 -0.00018 0.00041 -0.04069 -0.04029 0.48201 D46 2.60360 -0.00013 0.00042 -0.04021 -0.03980 2.56380 D47 -1.57770 -0.00015 0.00041 -0.04032 -0.03991 -1.61761 D48 -2.55564 0.00005 -0.00008 0.01495 0.01487 -2.54077 D49 0.58648 0.00005 -0.00026 0.01242 0.01216 0.59864 D50 1.63996 0.00001 -0.00009 0.01523 0.01514 1.65510 D51 -1.50110 0.00001 -0.00027 0.01270 0.01243 -1.48868 D52 -0.42581 -0.00003 -0.00008 0.01409 0.01402 -0.41180 D53 2.71631 -0.00002 -0.00026 0.01156 0.01131 2.72761 D54 2.82824 -0.00002 0.00018 -0.00134 -0.00117 2.82708 D55 0.16791 0.00009 0.00003 0.00438 0.00441 0.17232 D56 -0.31280 -0.00002 -0.00001 -0.00397 -0.00398 -0.31678 D57 -2.97314 0.00009 -0.00016 0.00175 0.00160 -2.97154 D58 -1.92463 0.00005 0.00001 0.00266 0.00267 -1.92196 D59 2.17678 0.00018 0.00002 0.00365 0.00367 2.18045 D60 0.06136 0.00005 0.00000 0.00289 0.00288 0.06425 D61 0.74473 -0.00005 0.00015 -0.00292 -0.00277 0.74197 D62 -1.43704 0.00008 0.00016 -0.00193 -0.00177 -1.43881 D63 2.73073 -0.00006 0.00014 -0.00270 -0.00255 2.72817 D64 -1.02392 -0.00004 -0.00005 0.00138 0.00133 -1.02259 D65 -2.95255 0.00012 -0.00007 0.00395 0.00388 -2.94867 D66 0.94998 -0.00010 -0.00005 0.00133 0.00128 0.95126 D67 1.16056 -0.00002 -0.00005 0.00072 0.00067 1.16123 D68 -0.76807 0.00014 -0.00007 0.00329 0.00322 -0.76486 D69 3.13446 -0.00008 -0.00005 0.00067 0.00062 3.13508 D70 -3.02241 -0.00003 -0.00006 0.00151 0.00145 -3.02095 D71 1.33215 0.00012 -0.00008 0.00407 0.00400 1.33615 D72 -1.04851 -0.00010 -0.00005 0.00146 0.00140 -1.04710 D73 -0.99417 -0.00010 -0.00004 -0.01633 -0.01638 -1.01054 D74 1.15795 -0.00004 -0.00006 -0.01535 -0.01541 1.14254 D75 -3.13430 -0.00012 -0.00008 -0.01607 -0.01615 3.13273 D76 -3.14078 -0.00006 -0.00004 -0.01522 -0.01526 3.12714 D77 -0.98867 -0.00001 -0.00005 -0.01425 -0.01430 -1.00296 D78 1.00227 -0.00008 -0.00007 -0.01496 -0.01503 0.98723 D79 1.08761 0.00000 -0.00002 -0.01594 -0.01596 1.07165 D80 -3.04346 0.00006 -0.00003 -0.01496 -0.01499 -3.05846 D81 -1.05253 -0.00002 -0.00005 -0.01567 -0.01573 -1.06826 D82 -0.52809 -0.00009 -0.00016 -0.00620 -0.00636 -0.53445 D83 2.65955 -0.00006 -0.00011 -0.00504 -0.00516 2.65439 D84 -2.68261 -0.00007 -0.00016 -0.00676 -0.00692 -2.68954 D85 0.50502 -0.00004 -0.00011 -0.00561 -0.00571 0.49931 D86 1.59528 0.00000 -0.00014 -0.00609 -0.00623 1.58905 D87 -1.50027 0.00004 -0.00009 -0.00493 -0.00502 -1.50529 D88 -3.09080 0.00003 0.00002 0.00083 0.00086 -3.08995 D89 0.08497 -0.00001 0.00002 -0.00071 -0.00069 0.08427 D90 0.00518 -0.00001 -0.00003 -0.00032 -0.00034 0.00483 D91 -3.10223 -0.00005 -0.00003 -0.00186 -0.00189 -3.10413 D92 3.08895 -0.00001 -0.00002 -0.00030 -0.00031 3.08864 D93 -0.05124 -0.00002 -0.00003 -0.00067 -0.00069 -0.05193 D94 -0.00912 0.00002 0.00003 0.00079 0.00082 -0.00830 D95 3.13388 0.00000 0.00002 0.00042 0.00044 3.13432 D96 0.00233 -0.00001 0.00001 -0.00029 -0.00028 0.00205 D97 -3.13260 -0.00002 0.00001 -0.00079 -0.00078 -3.13338 D98 3.11013 0.00004 0.00001 0.00124 0.00126 3.11139 D99 -0.02480 0.00002 0.00001 0.00074 0.00076 -0.02404 D100 0.00553 -0.00001 -0.00001 -0.00066 -0.00068 0.00486 D101 -3.14063 -0.00001 -0.00001 -0.00027 -0.00029 -3.14092 D102 -3.13746 0.00000 0.00000 -0.00030 -0.00030 -3.13776 D103 -0.00044 0.00001 -0.00001 0.00009 0.00009 -0.00035 D104 -0.00606 0.00001 0.00001 0.00042 0.00044 -0.00563 D105 -3.14043 0.00000 0.00000 0.00005 0.00005 -3.14038 D106 3.12882 0.00003 0.00001 0.00093 0.00094 3.12976 D107 -0.00555 0.00002 0.00000 0.00056 0.00056 -0.00499 D108 0.00218 0.00000 -0.00001 0.00004 0.00003 0.00222 D109 3.13655 0.00001 0.00000 0.00042 0.00042 3.13697 D110 -3.13482 -0.00001 -0.00001 -0.00035 -0.00035 -3.13518 D111 -0.00045 0.00001 0.00000 0.00002 0.00003 -0.00042 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.097785 0.001800 NO RMS Displacement 0.020169 0.001200 NO Predicted change in Energy=-3.068173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558653 -3.538367 -1.620466 2 6 0 0.655608 -3.125881 -0.817222 3 8 0 1.776068 -3.431147 -1.179533 4 7 0 0.394359 -2.459307 0.312728 5 6 0 1.420163 -1.770320 1.081573 6 6 0 2.139177 -2.708128 2.061516 7 8 0 2.064638 -2.569221 3.256658 8 6 0 0.783842 -0.605594 1.839899 9 8 0 0.185963 0.285434 0.934104 10 1 0 -0.541961 -2.092622 0.417311 11 7 0 2.882368 -3.669914 1.483208 12 6 0 3.541843 -4.682090 2.268280 13 1 0 2.798370 -3.784402 0.493725 14 6 0 -0.558905 4.965211 0.915021 15 6 0 -1.406847 3.983447 0.130386 16 8 0 -2.522977 4.269487 -0.221757 17 7 0 -0.806974 2.802889 -0.126301 18 6 0 -1.539604 1.602850 -0.514921 19 15 0 -1.468531 0.393185 0.876079 20 8 0 -1.972307 -0.931376 0.411028 21 8 0 -1.957084 1.018127 2.115147 22 6 0 -1.031339 1.003831 -1.832693 23 6 0 -1.056475 1.895513 -3.062833 24 6 0 -1.998926 2.900629 -3.258679 25 6 0 -0.127843 1.668468 -4.075964 26 6 0 -2.010979 3.644029 -4.429207 27 6 0 -0.139948 2.406563 -5.247660 28 6 0 -1.086417 3.401136 -5.431122 29 1 0 0.054680 2.628376 0.342074 30 1 0 -0.724661 -4.601301 -1.474472 31 1 0 2.162143 -1.378128 0.393453 32 1 0 0.070350 -0.975441 2.563326 33 1 0 1.552731 -0.078963 2.388227 34 1 0 4.266865 -5.189199 1.643538 35 1 0 4.054743 -4.225541 3.103517 36 1 0 0.494442 4.889226 0.667677 37 1 0 -0.015683 0.653537 -1.684757 38 1 0 -2.709873 3.130588 -2.488963 39 1 0 0.615471 0.900523 -3.944377 40 1 0 -2.745957 4.420694 -4.551886 41 1 0 0.590940 2.206773 -6.012577 42 1 0 -1.099059 3.981592 -6.337507 43 1 0 -1.627675 0.118338 -2.029659 44 1 0 -2.578382 1.885074 -0.607691 45 1 0 2.845667 -5.418152 2.661026 46 1 0 -0.345577 -3.378826 -2.669972 47 1 0 -1.448237 -2.994599 -1.334124 48 1 0 -0.676543 4.750810 1.972866 49 1 0 -0.908015 5.969790 0.721673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513200 0.000000 3 O 2.378411 1.216506 0.000000 4 N 2.410361 1.337670 2.253982 0.000000 5 C 3.787178 2.455100 2.828006 1.455370 0.000000 6 C 4.639458 3.265368 3.340509 2.482853 1.535172 7 O 5.622031 4.346462 4.528353 3.386537 2.405116 8 C 4.730494 3.664504 4.252674 2.433147 1.528577 9 O 4.658512 3.863260 4.561674 2.821904 2.402315 10 H 2.498598 2.006457 3.116860 1.010985 2.096439 11 N 4.635809 3.247525 2.893285 3.004295 2.430600 12 C 5.765805 4.502495 4.070655 4.321065 3.793179 13 H 3.974914 2.596857 1.992406 2.750983 2.510289 14 C 8.873531 8.363103 8.963152 7.509657 7.022238 15 C 7.769338 7.462857 8.174536 6.692285 6.480939 16 O 8.171753 8.071521 8.871240 7.353448 7.329822 17 N 6.519641 6.145472 6.829686 5.415409 5.228129 18 C 5.349450 5.222188 6.064365 4.574532 4.763118 19 P 4.745283 4.445566 5.420191 3.453177 3.614904 20 O 3.594689 3.637360 4.777976 2.818749 3.558414 21 O 6.055745 5.709444 6.677378 4.568429 4.499945 22 C 4.571656 4.575095 5.289346 4.316106 4.711552 23 C 5.644050 5.760937 6.320081 5.697701 6.062027 24 C 6.798441 7.023253 7.659296 6.871076 7.235034 25 C 5.772885 5.849698 6.166057 6.047466 6.389192 26 C 7.847617 8.123349 8.657958 8.094586 8.453201 27 C 6.976679 7.132295 7.368829 7.408111 7.742060 28 C 7.934503 8.180750 8.541073 8.338424 8.685741 29 H 6.500497 5.900555 6.480454 5.099094 4.664753 30 H 1.085680 2.124614 2.776670 3.005732 4.375853 31 H 4.015623 2.605767 2.615000 2.073771 1.085292 32 H 4.946549 4.049077 4.790507 2.715148 2.156251 33 H 5.700441 4.512587 4.900605 3.363861 2.141402 34 H 6.055129 4.832577 4.155062 4.921348 4.484222 35 H 6.638647 5.304297 4.916089 4.930162 4.130058 36 H 8.795961 8.153088 8.618780 7.357782 6.736306 37 H 4.227412 3.935384 4.488905 3.721274 3.948331 38 H 7.060949 7.298259 8.055722 6.980879 7.336541 39 H 5.146151 5.098297 5.268274 5.427734 5.748139 40 H 8.759234 9.081253 9.668138 8.992245 9.349924 41 H 7.322488 7.445340 7.519906 7.862597 8.175075 42 H 8.893385 9.168891 9.477328 9.377692 9.719759 43 H 3.831676 4.148293 4.990693 4.027363 4.747221 44 H 5.875265 5.967602 6.895684 5.343970 5.674847 45 H 5.783957 4.706281 4.454450 4.503130 4.222963 46 H 1.082736 2.121092 2.593361 3.207728 4.447384 47 H 1.081220 2.170388 3.257394 2.528600 3.944892 48 H 9.035286 8.461766 9.104798 7.475873 6.907656 49 H 9.798608 9.356514 9.959745 8.538917 8.090689 6 7 8 9 10 6 C 0.000000 7 O 1.205494 0.000000 8 C 2.511313 2.739247 0.000000 9 O 3.748001 4.131915 1.404227 0.000000 10 H 3.204803 3.883734 2.448012 2.540098 0.000000 11 N 1.346034 2.241726 3.731099 4.818391 3.917910 12 C 2.430381 2.761022 4.940435 6.141518 5.177730 13 H 2.012677 3.106256 3.996915 4.856148 3.745100 14 C 8.214270 8.314680 5.804502 4.738725 7.075381 15 C 7.815416 8.047499 5.364779 4.105887 6.144019 16 O 8.696903 8.939436 6.241146 4.954499 6.693973 17 N 6.621001 6.967792 4.244337 2.906538 4.932725 18 C 6.225431 6.679936 3.977538 2.610143 3.939653 19 P 4.902954 5.189054 2.645693 1.659014 2.692255 20 O 4.773391 5.203563 3.121564 2.532264 1.842396 21 O 5.537798 5.508752 3.197640 2.554281 3.816016 22 C 6.244651 6.946457 4.401484 3.106941 3.858760 23 C 7.593724 8.343330 5.803368 4.484586 5.318021 24 C 8.768496 9.427695 6.784755 5.403001 6.369318 25 C 7.871634 8.748275 6.403121 5.206922 5.874250 26 C 9.985148 10.690540 8.072919 6.698644 7.652184 27 C 9.207526 10.096636 7.756287 6.543671 7.245425 28 C 10.191525 11.002355 8.509965 7.200185 8.042511 29 H 5.981628 6.288858 3.637818 2.420147 4.759145 30 H 4.928375 5.856033 5.406137 5.523645 3.147331 31 H 2.133509 3.102604 2.142132 2.639134 2.797007 32 H 2.744825 2.645379 1.081297 2.063379 2.495676 33 H 2.713515 2.686560 1.081292 2.028623 3.510992 34 H 3.295068 3.783681 5.760159 6.865031 5.849549 35 H 2.656633 2.593717 5.039795 6.326349 5.735393 36 H 7.897324 8.049644 5.625914 4.621802 7.062791 37 H 5.475287 6.255516 3.827252 2.652282 3.498150 38 H 8.849336 9.396592 6.701057 5.310195 6.358318 39 H 7.170410 8.123676 5.979514 4.935827 5.415062 40 H 10.882174 11.531439 8.864422 7.469446 8.483738 41 H 9.578322 10.530936 8.343141 7.218860 7.817399 42 H 11.215262 12.040354 9.563345 8.257675 9.101319 43 H 6.238252 6.985791 4.616597 3.478663 3.471999 44 H 7.104755 7.505436 4.847544 3.546490 4.584726 45 H 2.864048 3.013502 5.299631 6.525885 5.250660 46 H 5.386169 6.448995 5.413441 5.167078 3.350254 47 H 4.947927 5.796250 4.556748 4.309767 2.168507 48 H 7.973198 7.921177 5.553510 4.665032 7.019289 49 H 9.294451 9.390289 6.881024 5.792566 8.076455 11 12 13 14 15 11 N 0.000000 12 C 1.440744 0.000000 13 H 0.999620 2.123120 0.000000 14 C 9.312927 10.569668 9.381073 0.000000 15 C 8.877017 10.205472 8.840552 1.516087 0.000000 16 O 9.754936 11.095633 9.679555 2.373579 1.204811 17 N 7.622267 8.981711 7.534942 2.412785 1.348871 18 C 7.165781 8.547970 6.989841 3.783117 2.470078 19 P 5.983954 7.266394 5.983717 4.661798 3.667403 20 O 5.676005 6.922651 5.559313 6.084526 4.955198 21 O 6.767376 7.921750 6.950370 4.355994 3.610424 22 C 6.939467 8.370285 6.557901 4.844136 3.587868 23 C 8.194813 9.634841 7.731130 5.049153 3.831302 24 C 9.459629 10.897019 9.043464 4.874006 3.606774 25 C 8.274303 9.697711 7.692761 5.997021 4.968738 26 C 10.601664 12.042194 10.126534 5.693401 4.611949 27 C 9.558377 10.967860 8.940094 6.685869 5.745866 28 C 10.656405 12.084706 10.090954 6.557296 5.601083 29 H 6.997604 8.325472 6.976715 2.483054 2.004269 30 H 4.756681 5.676070 4.117387 9.861811 8.760071 31 H 2.637911 4.041623 2.490983 6.922001 6.446191 32 H 4.041570 5.087000 4.428951 6.197114 5.717681 33 H 3.934708 5.015948 4.344080 5.663307 5.510002 34 H 2.061737 1.083105 2.334951 11.266359 10.891192 35 H 2.075713 1.081261 2.929862 10.514047 10.298347 36 H 8.923350 10.171464 8.976089 1.084663 2.173481 37 H 6.093188 7.533353 5.688584 5.064038 4.039602 38 H 9.659097 11.079407 9.330288 4.424886 3.047333 39 H 7.448919 8.850216 6.812512 6.443183 5.495260 40 H 11.556745 12.996606 11.114016 5.913270 4.889588 41 H 9.796576 11.168565 9.115859 7.544716 6.699532 42 H 11.643062 13.063572 11.052889 7.338831 6.475212 43 H 6.857957 8.260769 6.417844 5.771100 4.433241 44 H 8.065331 9.426347 7.890852 3.985497 2.514045 45 H 2.108302 1.086599 2.714511 11.065888 10.624410 46 H 5.268137 6.418478 4.478602 9.084087 7.948041 47 H 5.210332 6.381680 4.690256 8.319144 7.130192 48 H 9.155010 10.337391 9.333420 1.085745 2.125305 49 H 10.386089 11.647136 10.437122 1.080944 2.131669 16 17 18 19 20 16 O 0.000000 17 N 2.259356 0.000000 18 C 2.857257 1.458720 0.000000 19 P 4.164472 2.692414 1.844782 0.000000 20 O 5.268076 3.948601 2.732565 1.491483 0.000000 21 O 4.043847 3.087428 2.726435 1.471233 2.589365 22 C 3.935049 2.489723 1.534171 2.810955 3.108815 23 C 3.982222 3.083634 2.609774 4.235777 4.571406 24 C 3.372135 3.352924 3.069759 4.864650 5.305819 25 C 5.230380 4.165089 3.831240 5.286446 5.504028 26 C 4.284387 4.546663 4.439622 6.245662 6.660608 27 C 5.865920 5.179799 5.000382 6.581718 6.820567 28 C 5.473136 5.345757 5.254355 6.998183 7.327085 29 H 3.107325 0.996132 2.080357 2.757066 4.096982 30 H 9.137512 7.526378 6.330590 5.569858 4.310462 31 H 7.363721 5.154290 4.838833 4.068448 4.158554 32 H 6.480070 4.720123 4.326100 2.662347 2.967621 33 H 6.506338 4.494010 4.562817 3.411383 4.130594 34 H 11.791862 9.630661 9.192712 8.040321 7.653457 35 H 11.246748 9.136019 8.852116 7.536621 7.377422 36 H 3.206242 2.583968 4.041800 4.910304 6.326936 37 H 4.637024 2.770315 2.142907 2.955746 3.276071 38 H 2.544061 3.051325 2.756875 4.511964 5.045147 39 H 5.920952 4.496671 4.110813 5.276102 5.387207 40 H 4.338502 5.095366 5.068789 6.878623 7.339871 41 H 6.890926 6.079290 5.926902 7.415127 7.594795 42 H 6.285922 6.328802 6.305157 8.065296 8.393005 43 H 4.615421 3.391627 2.122726 2.923043 2.679108 44 H 2.416079 2.052317 1.080424 2.378882 3.055733 45 H 11.444786 9.417881 8.866325 7.454527 6.957480 46 H 8.320548 6.700503 5.557611 5.297505 4.257795 47 H 7.426936 5.956587 4.670759 4.045057 2.752653 48 H 2.908154 2.866689 4.104096 4.562793 6.033703 49 H 2.527686 3.280020 4.582383 5.606831 6.989657 21 22 23 24 25 21 O 0.000000 22 C 4.054953 0.000000 23 C 5.328450 1.519531 0.000000 24 C 5.694170 2.562714 1.391700 0.000000 25 C 6.488368 2.508049 1.392961 2.384770 0.000000 26 C 7.051726 3.830434 2.415650 1.386695 2.752058 27 C 7.709777 3.797926 2.423771 2.766938 1.384848 28 C 7.961342 4.324211 2.806527 2.408877 2.399470 29 H 3.127920 2.923729 3.655837 4.154136 4.524798 30 H 6.781018 5.624934 6.696386 7.815760 6.814246 31 H 5.066981 4.563746 5.746489 6.997165 5.873795 32 H 2.878483 4.945322 6.416056 7.293940 7.149105 33 H 3.687408 5.066164 6.357717 7.306147 6.903883 34 H 8.802888 8.860517 10.033993 11.346241 9.952575 35 H 8.038344 8.807992 10.080462 11.309586 10.187163 36 H 4.805264 4.865814 5.028356 5.058426 5.767378 37 H 4.282667 1.084504 2.127168 3.385249 2.600102 38 H 5.121232 2.787699 2.142070 1.072749 3.365003 39 H 6.584049 2.679900 2.136008 3.362392 1.076833 40 H 7.526561 4.691362 3.383514 2.130971 3.828286 41 H 8.600303 4.642229 3.392912 3.843540 2.134688 42 H 8.998094 5.400463 3.882915 3.384881 3.377630 43 H 4.254121 1.085592 2.133558 3.064223 2.973174 44 H 2.924288 2.161148 2.888604 2.897388 4.252173 45 H 8.049229 8.744515 10.073677 11.301111 10.220028 46 H 6.695335 4.514309 5.336513 6.520099 5.243986 47 H 5.315860 4.050904 5.201453 6.225825 5.568242 48 H 3.948791 5.352383 5.801321 5.704466 6.811038 49 H 5.249884 5.585763 5.562756 5.143252 6.490560 26 27 28 29 30 26 C 0.000000 27 C 2.387874 0.000000 28 C 1.384791 1.385148 0.000000 29 H 5.297511 5.597518 5.935406 0.000000 30 H 8.852714 7.980539 8.934481 7.495028 0.000000 31 H 8.117577 7.172563 8.204887 4.527263 4.712921 32 H 8.635216 8.514322 9.187150 4.233403 5.484771 33 H 8.546233 8.206691 8.956473 3.709526 6.368555 34 H 12.422378 11.162626 12.349182 8.975009 5.914637 35 H 12.468562 11.459598 12.547421 8.402514 6.628867 36 H 5.814282 6.446493 6.473706 2.326124 9.805362 37 H 4.522859 3.972760 4.767706 2.830722 5.306618 38 H 2.125234 3.839158 3.371217 3.988702 8.046886 39 H 3.828855 2.130109 3.370445 4.655494 6.177900 40 H 1.076314 3.366319 2.136967 5.916656 9.744358 41 H 3.367900 1.076667 2.139654 6.391159 8.287043 42 H 2.141765 2.142049 1.076393 6.912243 9.871947 43 H 4.281968 4.219578 4.758117 3.841318 4.837216 44 H 4.244980 5.267563 5.271612 2.896130 6.801519 45 H 12.489257 11.519001 12.598571 8.826877 5.524204 46 H 7.428927 6.336994 7.358035 6.731946 1.751391 47 H 7.346265 6.797054 7.604061 6.056918 1.767696 48 H 6.632663 7.610481 7.537151 2.774689 9.967368 49 H 5.758234 6.994244 6.669835 3.497989 10.798363 31 32 33 34 35 31 H 0.000000 32 H 3.040740 0.000000 33 H 2.457303 1.741202 0.000000 34 H 4.529550 6.017682 5.834003 0.000000 35 H 4.362813 5.170139 4.895489 1.762150 0.000000 36 H 6.491237 6.177998 5.363131 10.805467 10.084048 37 H 3.631741 4.550514 4.425571 7.972159 7.956213 38 H 7.236946 7.079177 7.228969 11.617715 11.452008 39 H 5.138211 6.794600 6.476088 9.035606 9.368987 40 H 9.064886 9.363551 9.321523 13.413165 13.401943 41 H 7.507157 9.162074 8.759175 11.261834 11.682284 42 H 9.201514 10.254975 9.982912 13.288853 13.529657 43 H 4.740632 5.017484 5.447166 8.741162 8.803899 44 H 5.841520 5.025304 5.468004 10.098058 9.752488 45 H 4.683042 5.239238 5.500276 1.762811 1.754988 46 H 4.435766 5.773790 6.330722 6.569508 7.308414 47 H 4.316520 4.644698 5.600235 6.807725 7.175699 48 H 6.936610 5.804863 5.335625 11.106282 10.209716 49 H 7.970289 7.251560 6.739443 12.335001 11.586497 36 37 38 39 40 36 H 0.000000 37 H 4.871882 0.000000 38 H 4.829578 3.747158 0.000000 39 H 6.098806 2.359076 4.260204 0.000000 40 H 6.161456 5.465007 2.433377 4.905086 0.000000 41 H 7.199351 4.637948 4.915756 2.446292 4.262622 42 H 7.241246 5.822176 4.257959 4.261416 2.468507 43 H 5.877106 1.733180 3.233538 3.051174 5.111013 44 H 4.482604 3.040425 2.260040 4.722660 4.691921 45 H 10.758427 7.996159 11.422232 9.409079 13.419957 46 H 8.955792 4.164064 6.927852 4.567335 8.374720 47 H 8.362770 3.934978 6.359505 5.122918 8.186858 48 H 1.758945 5.531961 5.164055 7.176892 6.853017 49 H 1.771276 5.903365 4.649295 7.056239 5.795529 41 42 43 44 45 41 H 0.000000 42 H 2.472177 0.000000 43 H 5.014723 5.810484 0.000000 44 H 6.273826 6.278103 2.459104 0.000000 45 H 11.766676 13.597413 8.524437 9.666537 0.000000 46 H 6.576396 8.257984 3.779408 6.078410 6.539299 47 H 7.287005 8.592032 3.194737 5.061240 6.346058 48 H 8.476198 8.356585 6.195535 4.299849 10.783659 49 H 7.858581 7.336311 6.505938 4.608931 12.146458 46 47 48 49 46 H 0.000000 47 H 1.774254 0.000000 48 H 9.367841 8.457130 0.000000 49 H 9.960734 9.212949 1.762094 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194651 2.670787 1.902559 2 6 0 -2.735585 1.997648 0.659962 3 8 0 -3.245206 2.650393 -0.231159 4 7 0 -2.649516 0.662794 0.649203 5 6 0 -2.882599 -0.136730 -0.544336 6 6 0 -4.370915 -0.451524 -0.750670 7 8 0 -4.803688 -1.575480 -0.699242 8 6 0 -2.079839 -1.433836 -0.446157 9 8 0 -0.711582 -1.141786 -0.326013 10 1 0 -2.041421 0.241560 1.338314 11 7 0 -5.142857 0.616190 -1.026166 12 6 0 -6.572796 0.494968 -1.153937 13 1 0 -4.726489 1.520649 -0.937673 14 6 0 3.262215 -3.341191 -1.677704 15 6 0 3.202863 -2.365870 -0.518504 16 8 0 4.037157 -2.382271 0.350550 17 7 0 2.162358 -1.508426 -0.558412 18 6 0 1.696932 -0.762988 0.605875 19 15 0 0.055369 -1.432453 1.116079 20 8 0 -0.561741 -0.523875 2.125129 21 8 0 0.146588 -2.884869 1.332167 22 6 0 1.655857 0.750454 0.357907 23 6 0 2.952996 1.428501 -0.050326 24 6 0 4.207766 0.985539 0.357308 25 6 0 2.891678 2.583540 -0.826514 26 6 0 5.354953 1.679624 0.003569 27 6 0 4.035285 3.281003 -1.177958 28 6 0 5.277458 2.831153 -0.761689 29 1 0 1.460675 -1.688854 -1.242053 30 1 0 -3.032294 2.986539 2.516852 31 1 0 -2.539779 0.424197 -1.407871 32 1 0 -2.433283 -2.030643 0.383362 33 1 0 -2.233183 -2.013123 -1.346215 34 1 0 -6.958794 1.397734 -1.611251 35 1 0 -6.816922 -0.350335 -1.782420 36 1 0 2.904009 -2.903354 -2.603166 37 1 0 0.908533 0.956854 -0.400416 38 1 0 4.301563 0.081457 0.927069 39 1 0 1.932415 2.941943 -1.159577 40 1 0 6.313499 1.310999 0.325682 41 1 0 3.954961 4.170977 -1.778546 42 1 0 6.170853 3.365880 -1.034701 43 1 0 1.291567 1.211810 1.270570 44 1 0 2.373660 -0.991592 1.416490 45 1 0 -7.062237 0.354523 -0.194031 46 1 0 -1.652258 3.558612 1.602738 47 1 0 -1.553050 2.019476 2.479775 48 1 0 2.635048 -4.194969 -1.439863 49 1 0 4.280571 -3.680813 -1.804383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2858105 0.1064141 0.0878165 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.8267376084 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74072860 A.U. after 11 cycles Convg = 0.6778D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059442 0.000233189 -0.000209031 2 6 -0.000001053 -0.000780649 0.000788241 3 8 0.000105317 0.000197110 -0.000441999 4 7 0.000360756 0.000001016 -0.000105995 5 6 0.000283361 0.000417245 0.000119238 6 6 -0.001271097 -0.001094933 -0.000550449 7 8 0.000401583 0.000343102 0.000212828 8 6 -0.000137326 0.000092029 0.000059264 9 8 -0.000500677 -0.000006250 -0.000055327 10 1 0.000099616 0.000085534 0.000186052 11 7 0.000206308 0.000402183 -0.000608843 12 6 0.000014999 0.000321548 0.000037472 13 1 0.000107477 0.000123113 0.000427375 14 6 0.000087092 -0.000132557 0.000259175 15 6 -0.000223385 0.000342804 -0.000395388 16 8 0.000080325 -0.000133884 0.000123977 17 7 -0.000344712 -0.000940951 -0.000590852 18 6 0.000499085 0.000682388 0.000170040 19 15 0.000621916 0.000073507 0.000086968 20 8 -0.000261802 0.000159350 0.000031967 21 8 0.000030948 -0.000134038 -0.000138285 22 6 -0.000246621 -0.000033471 0.000218339 23 6 -0.000018562 0.000149726 0.000128547 24 6 0.000145723 -0.000129752 -0.000030286 25 6 -0.000046417 0.000148116 -0.000092309 26 6 0.000086715 -0.000042628 -0.000050549 27 6 -0.000065853 -0.000049496 0.000093083 28 6 -0.000057094 0.000009769 0.000077352 29 1 -0.000137530 -0.000092883 0.000051833 30 1 0.000083060 0.000028897 0.000092917 31 1 -0.000142106 -0.000106300 -0.000094245 32 1 0.000059873 0.000003597 -0.000033445 33 1 -0.000043258 0.000045998 0.000063573 34 1 0.000032938 -0.000201596 0.000073238 35 1 0.000128779 -0.000293554 0.000025238 36 1 -0.000034610 -0.000021665 -0.000044741 37 1 0.000095802 0.000007203 0.000092387 38 1 -0.000031157 0.000112459 0.000096985 39 1 0.000065146 -0.000062812 0.000025639 40 1 -0.000051543 0.000054443 0.000000698 41 1 0.000064378 -0.000009146 -0.000063733 42 1 0.000006934 0.000042315 -0.000072831 43 1 -0.000005351 0.000066758 0.000020084 44 1 0.000052018 -0.000013969 0.000056450 45 1 -0.000053168 -0.000007336 0.000130082 46 1 -0.000049491 -0.000008276 -0.000131136 47 1 -0.000009882 0.000065180 0.000037617 48 1 0.000029252 0.000018619 -0.000000022 49 1 -0.000076147 0.000068948 -0.000077188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271097 RMS 0.000265942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001224066 RMS 0.000161561 Search for a local minimum. Step number 22 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 Trust test= 4.65D-01 RLast= 1.17D-01 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00090 0.00287 0.00339 0.00364 0.00502 Eigenvalues --- 0.00654 0.00673 0.00950 0.01247 0.01374 Eigenvalues --- 0.01470 0.01747 0.01913 0.01962 0.01980 Eigenvalues --- 0.01999 0.02018 0.02051 0.02145 0.02156 Eigenvalues --- 0.02315 0.02368 0.02668 0.02920 0.03186 Eigenvalues --- 0.03486 0.03679 0.04103 0.04459 0.04731 Eigenvalues --- 0.04891 0.05159 0.05289 0.05351 0.05529 Eigenvalues --- 0.05836 0.05957 0.06980 0.07077 0.07111 Eigenvalues --- 0.07367 0.07434 0.07486 0.07741 0.07820 Eigenvalues --- 0.07889 0.09608 0.10071 0.11427 0.12673 Eigenvalues --- 0.13576 0.14892 0.15139 0.15556 0.15681 Eigenvalues --- 0.15862 0.15970 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16020 0.16040 Eigenvalues --- 0.16264 0.16429 0.16512 0.16734 0.17421 Eigenvalues --- 0.19044 0.19171 0.19530 0.20204 0.21761 Eigenvalues --- 0.22002 0.22014 0.22237 0.22516 0.23438 Eigenvalues --- 0.23649 0.24238 0.24765 0.24968 0.25096 Eigenvalues --- 0.25552 0.25694 0.26064 0.26868 0.27253 Eigenvalues --- 0.28871 0.29230 0.29420 0.29682 0.30108 Eigenvalues --- 0.31162 0.32631 0.32708 0.33368 0.33713 Eigenvalues --- 0.33868 0.34806 0.34870 0.34884 0.34919 Eigenvalues --- 0.35317 0.38844 0.39371 0.39733 0.40991 Eigenvalues --- 0.42200 0.42922 0.44758 0.45706 0.46441 Eigenvalues --- 0.46982 0.49192 0.50005 0.50045 0.50054 Eigenvalues --- 0.50057 0.50060 0.50066 0.50081 0.50174 Eigenvalues --- 0.50379 0.50604 0.53052 0.53114 0.55607 Eigenvalues --- 0.56105 0.57123 0.58795 0.59289 0.63545 Eigenvalues --- 0.74752 0.85338 0.87347 0.88745 0.91589 Eigenvalues --- 1.382151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43907798D-05. Quartic linear search produced a step of -0.34666. Iteration 1 RMS(Cart)= 0.01042275 RMS(Int)= 0.00005443 Iteration 2 RMS(Cart)= 0.00007092 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85953 -0.00004 0.00002 -0.00013 -0.00012 2.85942 R2 2.05164 -0.00003 -0.00009 0.00018 0.00009 2.05172 R3 2.04607 0.00012 0.00026 -0.00042 -0.00016 2.04591 R4 2.04321 0.00005 0.00007 -0.00012 -0.00005 2.04316 R5 2.29886 0.00018 -0.00006 0.00032 0.00025 2.29912 R6 2.52783 0.00005 0.00019 -0.00038 -0.00019 2.52764 R7 2.75025 -0.00049 0.00006 -0.00074 -0.00067 2.74958 R8 1.91048 -0.00004 -0.00005 0.00012 0.00007 1.91056 R9 2.90105 -0.00012 0.00005 -0.00034 -0.00030 2.90075 R10 2.88859 0.00036 -0.00007 0.00042 0.00035 2.88894 R11 2.05090 -0.00008 -0.00012 0.00006 -0.00006 2.05085 R12 2.27805 0.00023 0.00004 0.00003 0.00007 2.27812 R13 2.54363 -0.00004 0.00054 -0.00073 -0.00019 2.54345 R14 2.65360 0.00024 -0.00005 0.00045 0.00040 2.65401 R15 2.04336 -0.00006 -0.00016 0.00012 -0.00004 2.04331 R16 2.04335 0.00002 0.00015 -0.00030 -0.00015 2.04319 R17 3.13508 -0.00025 0.00024 -0.00122 -0.00098 3.13410 R18 2.72261 0.00033 0.00040 -0.00004 0.00036 2.72297 R19 1.88901 -0.00045 0.00018 -0.00058 -0.00040 1.88861 R20 2.04677 0.00007 0.00005 0.00008 0.00013 2.04690 R21 2.04329 -0.00004 -0.00016 0.00026 0.00010 2.04339 R22 2.05337 0.00009 0.00032 -0.00055 -0.00023 2.05314 R23 2.86499 0.00003 0.00003 -0.00005 -0.00002 2.86497 R24 2.04972 -0.00002 -0.00004 0.00006 0.00002 2.04974 R25 2.05176 -0.00001 0.00006 -0.00013 -0.00008 2.05168 R26 2.04269 0.00010 0.00016 -0.00021 -0.00005 2.04264 R27 2.27676 -0.00014 0.00003 -0.00022 -0.00019 2.27657 R28 2.54900 0.00016 -0.00017 0.00068 0.00051 2.54951 R29 2.75658 -0.00122 -0.00107 0.00102 -0.00005 2.75653 R30 1.88242 -0.00008 -0.00001 0.00005 0.00004 1.88245 R31 3.48613 0.00003 0.00031 -0.00064 -0.00034 3.48580 R32 2.89916 -0.00050 -0.00011 -0.00046 -0.00057 2.89859 R33 2.04171 -0.00006 0.00006 -0.00013 -0.00007 2.04164 R34 2.81849 -0.00006 -0.00005 0.00034 0.00030 2.81879 R35 2.78023 -0.00018 -0.00002 0.00003 0.00001 2.78024 R36 2.87150 0.00004 -0.00002 0.00018 0.00016 2.87166 R37 2.04941 0.00010 0.00011 -0.00010 0.00001 2.04942 R38 2.05147 -0.00006 0.00000 -0.00008 -0.00008 2.05139 R39 2.62993 -0.00006 -0.00008 0.00003 -0.00005 2.62989 R40 2.63232 0.00004 0.00005 0.00000 0.00005 2.63236 R41 2.62047 0.00004 0.00002 0.00005 0.00007 2.62054 R42 2.02720 0.00011 0.00011 -0.00014 -0.00003 2.02717 R43 2.61698 -0.00003 -0.00005 0.00003 -0.00002 2.61697 R44 2.03492 0.00009 0.00011 -0.00013 -0.00002 2.03490 R45 2.61688 -0.00005 -0.00008 0.00006 -0.00002 2.61686 R46 2.03394 0.00007 0.00011 -0.00015 -0.00004 2.03389 R47 2.61755 0.00002 0.00006 -0.00006 -0.00001 2.61754 R48 2.03461 0.00009 0.00011 -0.00014 -0.00003 2.03458 R49 2.03409 0.00008 0.00010 -0.00013 -0.00003 2.03406 A1 1.89463 -0.00019 0.00026 -0.00111 -0.00085 1.89377 A2 1.89278 0.00017 -0.00035 0.00119 0.00084 1.89362 A3 1.96335 -0.00008 0.00027 -0.00047 -0.00020 1.96315 A4 1.88042 0.00003 -0.00020 0.00053 0.00032 1.88074 A5 1.90812 0.00008 0.00052 -0.00090 -0.00038 1.90774 A6 1.92252 -0.00002 -0.00050 0.00079 0.00029 1.92281 A7 2.10900 -0.00016 -0.00023 -0.00007 -0.00030 2.10869 A8 2.01254 -0.00019 0.00007 -0.00054 -0.00047 2.01207 A9 2.16097 0.00036 0.00022 0.00071 0.00092 2.16190 A10 2.14658 0.00016 -0.00028 0.00146 0.00118 2.14777 A11 2.03644 0.00012 0.00017 0.00029 0.00047 2.03691 A12 2.01134 -0.00027 -0.00091 0.00010 -0.00081 2.01052 A13 1.95858 -0.00044 -0.00127 0.00010 -0.00117 1.95741 A14 1.90645 0.00028 -0.00005 -0.00069 -0.00075 1.90570 A15 1.89442 -0.00005 -0.00081 0.00078 -0.00003 1.89439 A16 1.92172 0.00012 0.00109 -0.00030 0.00079 1.92251 A17 1.88103 0.00015 0.00056 -0.00031 0.00025 1.88127 A18 1.90053 -0.00006 0.00050 0.00048 0.00098 1.90151 A19 2.13352 -0.00012 0.00028 -0.00063 -0.00036 2.13316 A20 2.00517 0.00023 -0.00067 0.00119 0.00051 2.00568 A21 2.14412 -0.00012 0.00030 -0.00071 -0.00042 2.14370 A22 1.91849 0.00043 0.00003 -0.00019 -0.00016 1.91833 A23 1.92407 -0.00001 -0.00014 0.00013 -0.00001 1.92406 A24 1.90357 -0.00016 -0.00007 0.00059 0.00051 1.90409 A25 1.94728 -0.00014 -0.00018 0.00024 0.00006 1.94734 A26 1.89740 -0.00016 0.00037 -0.00058 -0.00020 1.89719 A27 1.87185 0.00001 0.00000 -0.00019 -0.00019 1.87166 A28 2.08103 0.00038 0.00024 -0.00049 -0.00026 2.08078 A29 2.11835 -0.00016 0.00007 -0.00090 -0.00076 2.11760 A30 2.04961 0.00005 -0.00180 0.00259 0.00086 2.05046 A31 2.09137 0.00009 -0.00141 0.00276 0.00142 2.09280 A32 1.89761 0.00020 0.00011 0.00053 0.00064 1.89824 A33 1.91921 0.00042 -0.00027 0.00225 0.00197 1.92119 A34 1.96015 -0.00011 0.00009 -0.00046 -0.00037 1.95978 A35 1.90258 -0.00023 -0.00006 -0.00059 -0.00065 1.90192 A36 1.89674 -0.00011 0.00000 -0.00063 -0.00063 1.89611 A37 1.88676 -0.00019 0.00013 -0.00114 -0.00101 1.88575 A38 1.96034 -0.00007 0.00051 -0.00149 -0.00098 1.95936 A39 1.89206 0.00009 -0.00041 0.00139 0.00098 1.89304 A40 1.90563 -0.00011 -0.00002 -0.00007 -0.00009 1.90554 A41 1.88974 0.00001 0.00004 -0.00001 0.00003 1.88977 A42 1.91554 0.00005 -0.00002 0.00009 0.00007 1.91561 A43 1.89948 0.00003 -0.00012 0.00015 0.00003 1.89951 A44 2.11257 0.00008 -0.00017 0.00050 0.00033 2.11289 A45 2.00041 -0.00002 0.00030 -0.00068 -0.00038 2.00003 A46 2.17021 -0.00006 -0.00013 0.00019 0.00006 2.17027 A47 2.14999 -0.00018 0.00029 -0.00094 -0.00065 2.14935 A48 2.03593 0.00016 0.00023 -0.00087 -0.00065 2.03528 A49 1.99938 -0.00001 0.00027 -0.00100 -0.00073 1.99865 A50 1.89569 0.00025 0.00022 0.00033 0.00055 1.89624 A51 1.96455 -0.00031 -0.00004 -0.00052 -0.00056 1.96399 A52 1.86593 -0.00003 0.00002 0.00000 0.00002 1.86595 A53 1.95937 0.00009 0.00016 -0.00043 -0.00026 1.95911 A54 1.84738 -0.00006 -0.00016 0.00045 0.00028 1.84766 A55 1.92492 0.00007 -0.00021 0.00025 0.00004 1.92496 A56 1.67839 0.00012 -0.00005 0.00050 0.00045 1.67883 A57 1.86510 0.00023 0.00089 -0.00032 0.00057 1.86567 A58 1.90636 -0.00010 0.00025 0.00001 0.00026 1.90661 A59 1.91157 -0.00013 -0.00027 0.00004 -0.00023 1.91134 A60 1.92165 0.00001 -0.00085 0.00091 0.00006 1.92172 A61 2.12665 -0.00007 0.00008 -0.00087 -0.00079 2.12587 A62 2.04965 -0.00040 -0.00034 0.00014 -0.00020 2.04945 A63 1.89570 0.00009 0.00013 -0.00106 -0.00093 1.89477 A64 1.86747 0.00006 0.00000 0.00054 0.00054 1.86801 A65 1.89174 0.00009 -0.00014 0.00014 0.00000 1.89174 A66 1.89936 0.00021 0.00024 0.00010 0.00034 1.89970 A67 1.85015 -0.00002 0.00016 0.00015 0.00032 1.85046 A68 2.15189 -0.00001 -0.00007 0.00036 0.00029 2.15218 A69 2.07388 0.00006 0.00008 -0.00024 -0.00016 2.07372 A70 2.05649 -0.00005 0.00001 -0.00012 -0.00011 2.05638 A71 2.10814 0.00003 0.00001 0.00000 0.00002 2.10816 A72 2.09745 0.00002 -0.00003 0.00020 0.00017 2.09762 A73 2.07714 -0.00005 0.00000 -0.00020 -0.00020 2.07694 A74 2.12078 0.00003 -0.00002 0.00012 0.00010 2.12088 A75 2.08007 -0.00003 -0.00001 -0.00008 -0.00009 2.07998 A76 2.08233 0.00000 0.00003 -0.00004 -0.00001 2.08232 A77 2.10702 0.00001 -0.00001 0.00008 0.00007 2.10709 A78 2.08173 -0.00002 -0.00001 -0.00006 -0.00007 2.08166 A79 2.09442 0.00000 0.00002 -0.00002 0.00000 2.09442 A80 2.09524 0.00001 0.00000 0.00001 0.00000 2.09524 A81 2.09009 0.00000 0.00001 0.00000 0.00001 2.09010 A82 2.09786 -0.00001 -0.00001 -0.00001 -0.00002 2.09784 A83 2.07867 -0.00003 0.00001 -0.00009 -0.00008 2.07859 A84 2.10228 0.00002 0.00000 0.00008 0.00008 2.10236 A85 2.10222 0.00001 -0.00001 0.00001 0.00000 2.10222 D1 1.28703 0.00020 -0.00650 0.01877 0.01227 1.29929 D2 -1.81640 -0.00010 -0.00840 0.01603 0.00763 -1.80877 D3 -0.75142 0.00017 -0.00621 0.01810 0.01189 -0.73952 D4 2.42834 -0.00013 -0.00810 0.01536 0.00726 2.43560 D5 -2.88223 0.00012 -0.00550 0.01657 0.01107 -2.87115 D6 0.29753 -0.00017 -0.00740 0.01383 0.00644 0.30397 D7 -2.93606 0.00017 0.00342 -0.00190 0.00152 -2.93454 D8 -0.25641 0.00012 0.00072 0.00264 0.00336 -0.25305 D9 0.24497 -0.00012 0.00148 -0.00471 -0.00324 0.24173 D10 2.92462 -0.00018 -0.00123 -0.00017 -0.00140 2.92322 D11 -1.49013 0.00004 -0.00288 0.00421 0.00133 -1.48880 D12 2.65682 -0.00001 -0.00338 0.00502 0.00164 2.65846 D13 0.58683 -0.00007 -0.00348 0.00439 0.00091 0.58774 D14 2.10737 0.00001 -0.00047 -0.00032 -0.00078 2.10659 D15 -0.02886 -0.00005 -0.00097 0.00049 -0.00047 -0.02933 D16 -2.09886 -0.00010 -0.00107 -0.00014 -0.00121 -2.10006 D17 -2.01004 -0.00030 0.00014 -0.01793 -0.01778 -2.02783 D18 1.16019 0.00000 0.00341 -0.01220 -0.00879 1.15140 D19 0.11751 -0.00016 -0.00002 -0.01896 -0.01899 0.09852 D20 -2.99544 0.00015 0.00324 -0.01323 -0.00999 -3.00543 D21 2.18834 -0.00007 0.00154 -0.01875 -0.01721 2.17112 D22 -0.92461 0.00023 0.00480 -0.01302 -0.00822 -0.93283 D23 -1.03564 -0.00016 0.00025 0.00084 0.00109 -1.03454 D24 1.11803 -0.00004 -0.00005 0.00111 0.00106 1.11909 D25 -3.11430 -0.00013 -0.00018 0.00131 0.00113 -3.11317 D26 3.08936 0.00012 0.00115 0.00139 0.00254 3.09191 D27 -1.04015 0.00024 0.00085 0.00166 0.00251 -1.03765 D28 1.01070 0.00015 0.00072 0.00185 0.00258 1.01328 D29 1.03054 -0.00010 -0.00047 0.00166 0.00120 1.03173 D30 -3.09898 0.00002 -0.00077 0.00193 0.00116 -3.09782 D31 -1.04812 -0.00007 -0.00090 0.00213 0.00123 -1.04689 D32 -3.06582 -0.00003 0.00509 -0.01069 -0.00560 -3.07142 D33 -0.15764 -0.00012 -0.00903 0.01110 0.00207 -0.15557 D34 0.10461 0.00028 0.00838 -0.00492 0.00346 0.10806 D35 3.01279 0.00019 -0.00574 0.01687 0.01112 3.02391 D36 1.92023 0.00030 -0.00080 0.00202 0.00122 1.92145 D37 -0.21979 0.00010 -0.00052 0.00182 0.00130 -0.21849 D38 -2.28051 0.00027 -0.00065 0.00227 0.00163 -2.27889 D39 -3.08970 -0.00003 0.00178 -0.00509 -0.00332 -3.09302 D40 -1.12478 -0.00007 0.00169 -0.00494 -0.00326 -1.12804 D41 1.20703 -0.00006 0.00266 -0.00631 -0.00364 1.20338 D42 -2.89848 -0.00019 -0.00053 -0.00701 -0.00754 -2.90602 D43 -0.81669 -0.00010 -0.00070 -0.00608 -0.00678 -0.82347 D44 1.28508 -0.00012 -0.00066 -0.00628 -0.00695 1.27814 D45 0.48201 -0.00009 0.01397 -0.02927 -0.01531 0.46671 D46 2.56380 0.00001 0.01380 -0.02834 -0.01454 2.54925 D47 -1.61761 -0.00002 0.01384 -0.02855 -0.01471 -1.63232 D48 -2.54077 -0.00001 -0.00515 0.00942 0.00427 -2.53651 D49 0.59864 0.00008 -0.00421 0.01110 0.00688 0.60552 D50 1.65510 -0.00004 -0.00525 0.00943 0.00419 1.65928 D51 -1.48868 0.00005 -0.00431 0.01111 0.00680 -1.48187 D52 -0.41180 -0.00007 -0.00486 0.00849 0.00363 -0.40816 D53 2.72761 0.00002 -0.00392 0.01017 0.00625 2.73387 D54 2.82708 -0.00006 0.00040 -0.00253 -0.00213 2.82495 D55 0.17232 0.00001 -0.00153 0.00429 0.00276 0.17508 D56 -0.31678 0.00003 0.00138 -0.00079 0.00059 -0.31619 D57 -2.97154 0.00010 -0.00055 0.00603 0.00548 -2.96606 D58 -1.92196 -0.00002 -0.00093 0.00113 0.00021 -1.92176 D59 2.18045 -0.00010 -0.00127 0.00180 0.00053 2.18098 D60 0.06425 0.00002 -0.00100 0.00181 0.00081 0.06505 D61 0.74197 -0.00004 0.00096 -0.00553 -0.00457 0.73740 D62 -1.43881 -0.00012 0.00061 -0.00486 -0.00424 -1.44305 D63 2.72817 0.00000 0.00088 -0.00485 -0.00397 2.72421 D64 -1.02259 0.00016 -0.00046 0.00142 0.00095 -1.02164 D65 -2.94867 -0.00011 -0.00134 0.00154 0.00020 -2.94848 D66 0.95126 0.00011 -0.00045 0.00189 0.00145 0.95271 D67 1.16123 0.00001 -0.00023 0.00069 0.00045 1.16168 D68 -0.76486 -0.00026 -0.00111 0.00081 -0.00030 -0.76516 D69 3.13508 -0.00004 -0.00022 0.00117 0.00095 3.13603 D70 -3.02095 0.00011 -0.00050 0.00104 0.00053 -3.02042 D71 1.33615 -0.00016 -0.00139 0.00116 -0.00022 1.33592 D72 -1.04710 0.00005 -0.00049 0.00152 0.00103 -1.04607 D73 -1.01054 0.00024 0.00568 0.00374 0.00941 -1.00113 D74 1.14254 0.00014 0.00534 0.00314 0.00848 1.15102 D75 3.13273 0.00019 0.00560 0.00307 0.00867 3.14140 D76 3.12714 0.00008 0.00529 0.00402 0.00931 3.13646 D77 -1.00296 -0.00003 0.00496 0.00342 0.00838 -0.99458 D78 0.98723 0.00003 0.00521 0.00336 0.00857 0.99580 D79 1.07165 0.00005 0.00553 0.00357 0.00910 1.08075 D80 -3.05846 -0.00005 0.00520 0.00297 0.00816 -3.05029 D81 -1.06826 0.00001 0.00545 0.00290 0.00835 -1.05991 D82 -0.53445 0.00005 0.00221 0.00094 0.00314 -0.53131 D83 2.65439 0.00002 0.00179 0.00109 0.00288 2.65727 D84 -2.68954 0.00015 0.00240 0.00215 0.00455 -2.68499 D85 0.49931 0.00012 0.00198 0.00230 0.00428 0.50359 D86 1.58905 0.00001 0.00216 0.00184 0.00400 1.59305 D87 -1.50529 -0.00002 0.00174 0.00199 0.00373 -1.50156 D88 -3.08995 -0.00001 -0.00030 0.00025 -0.00005 -3.09000 D89 0.08427 0.00003 0.00024 0.00010 0.00034 0.08462 D90 0.00483 0.00002 0.00012 0.00009 0.00021 0.00504 D91 -3.10413 0.00006 0.00066 -0.00005 0.00060 -3.10352 D92 3.08864 0.00000 0.00011 -0.00018 -0.00007 3.08857 D93 -0.05193 0.00001 0.00024 -0.00026 -0.00002 -0.05196 D94 -0.00830 -0.00003 -0.00028 -0.00005 -0.00033 -0.00863 D95 3.13432 -0.00002 -0.00015 -0.00013 -0.00029 3.13403 D96 0.00205 0.00000 0.00010 -0.00011 -0.00001 0.00204 D97 -3.13338 0.00001 0.00027 -0.00028 -0.00001 -3.13339 D98 3.11139 -0.00004 -0.00044 0.00004 -0.00040 3.11099 D99 -0.02404 -0.00003 -0.00026 -0.00013 -0.00040 -0.02444 D100 0.00486 0.00002 0.00023 0.00002 0.00025 0.00511 D101 -3.14092 0.00001 0.00010 -0.00008 0.00002 -3.14090 D102 -3.13776 0.00001 0.00010 0.00010 0.00021 -3.13756 D103 -0.00035 0.00000 -0.00003 0.00000 -0.00003 -0.00038 D104 -0.00563 -0.00001 -0.00015 0.00008 -0.00007 -0.00570 D105 -3.14038 0.00000 -0.00002 0.00005 0.00004 -3.14034 D106 3.12976 -0.00002 -0.00033 0.00025 -0.00007 3.12968 D107 -0.00499 -0.00001 -0.00019 0.00023 0.00004 -0.00496 D108 0.00222 0.00000 -0.00001 -0.00003 -0.00004 0.00217 D109 3.13697 -0.00001 -0.00014 -0.00001 -0.00015 3.13682 D110 -3.13518 0.00001 0.00012 0.00007 0.00019 -3.13498 D111 -0.00042 0.00000 -0.00001 0.00009 0.00008 -0.00034 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.041147 0.001800 NO RMS Displacement 0.010417 0.001200 NO Predicted change in Energy=-1.791654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558252 -3.542365 -1.615832 2 6 0 0.657725 -3.130150 -0.815164 3 8 0 1.777403 -3.434983 -1.180696 4 7 0 0.398556 -2.459802 0.312915 5 6 0 1.424470 -1.768638 1.078981 6 6 0 2.144129 -2.705139 2.059452 7 8 0 2.084981 -2.553577 3.253953 8 6 0 0.786985 -0.603163 1.835545 9 8 0 0.185826 0.284423 0.928212 10 1 0 -0.537771 -2.093413 0.418831 11 7 0 2.878322 -3.674464 1.482468 12 6 0 3.541932 -4.681507 2.270995 13 1 0 2.789768 -3.793653 0.494151 14 6 0 -0.566258 4.962259 0.911717 15 6 0 -1.414354 3.980093 0.127773 16 8 0 -2.532372 4.263661 -0.220010 17 7 0 -0.812932 2.800410 -0.130734 18 6 0 -1.545343 1.599328 -0.516429 19 15 0 -1.468440 0.389658 0.874019 20 8 0 -1.972149 -0.935459 0.409980 21 8 0 -1.955477 1.013212 2.114390 22 6 0 -1.040095 1.001032 -1.835336 23 6 0 -1.058478 1.896817 -3.062716 24 6 0 -1.991769 2.911153 -3.254688 25 6 0 -0.132765 1.664538 -4.077364 26 6 0 -1.998018 3.658176 -4.422995 27 6 0 -0.139193 2.406140 -5.246878 28 6 0 -1.076671 3.409876 -5.426532 29 1 0 0.048503 2.626466 0.338300 30 1 0 -0.730251 -4.602967 -1.459817 31 1 0 2.165603 -1.377771 0.389245 32 1 0 0.075404 -0.972635 2.561010 33 1 0 1.555279 -0.073306 2.381433 34 1 0 4.254077 -5.202573 1.642819 35 1 0 4.070570 -4.220063 3.093705 36 1 0 0.485674 4.891725 0.656797 37 1 0 -0.026580 0.644757 -1.686962 38 1 0 -2.699708 3.145720 -2.483615 39 1 0 0.603722 0.889570 -3.948667 40 1 0 -2.725932 4.441910 -4.542594 41 1 0 0.589243 2.202062 -6.012981 42 1 0 -1.084745 3.993160 -6.331134 43 1 0 -1.641274 0.119598 -2.035515 44 1 0 -2.584682 1.880293 -0.606285 45 1 0 2.846060 -5.407185 2.682800 46 1 0 -0.344176 -3.393616 -2.666630 47 1 0 -1.444847 -2.991268 -1.334363 48 1 0 -0.675680 4.743236 1.969456 49 1 0 -0.921022 5.966023 0.724686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513139 0.000000 3 O 2.378267 1.216641 0.000000 4 N 2.409873 1.337571 2.254566 0.000000 5 C 3.786728 2.455484 2.829736 1.455014 0.000000 6 C 4.638051 3.263962 3.341514 2.481452 1.535013 7 O 5.628426 4.350542 4.531842 3.391538 2.404768 8 C 4.728697 3.664510 4.254156 2.432362 1.528760 9 O 4.655117 3.862817 4.562301 2.820393 2.402505 10 H 2.497946 2.006683 3.117423 1.011023 2.095630 11 N 4.628925 3.241365 2.891681 2.998749 2.430773 12 C 5.763381 4.499971 4.072045 4.318664 3.793329 13 H 3.965402 2.588466 1.989633 2.744066 2.511325 14 C 8.872272 8.364648 8.965747 7.508423 7.021107 15 C 7.769199 7.465802 8.178188 6.692770 6.481638 16 O 8.171873 8.074612 8.875032 7.353863 7.330253 17 N 6.519293 6.148400 6.833183 5.416120 5.229300 18 C 5.349770 5.225965 6.068457 4.576362 4.765324 19 P 4.742215 4.445556 5.420814 3.452526 3.615132 20 O 3.591515 3.637841 4.778808 2.820157 3.560726 21 O 6.051452 5.707763 6.676707 4.566028 4.498311 22 C 4.574146 4.581485 5.295760 4.319962 4.715761 23 C 5.650523 5.767776 6.325529 5.700698 6.062528 24 C 6.810926 7.033379 7.666912 6.876670 7.235456 25 C 5.775121 5.852849 6.168026 6.047067 6.387454 26 C 7.861354 8.133313 8.664826 8.099510 8.451951 27 C 6.981749 7.136222 7.370610 7.407959 7.738882 28 C 7.945052 8.188087 8.545464 8.340903 8.682995 29 H 6.499328 5.902564 6.483642 5.098363 4.664637 30 H 1.085726 2.123969 2.780364 3.001657 4.372842 31 H 4.015617 2.606747 2.616780 2.073420 1.085261 32 H 4.944799 4.048767 4.791692 2.714778 2.156387 33 H 5.699080 4.513107 4.902955 3.363352 2.141878 34 H 6.044303 4.823937 4.150967 4.914924 4.485142 35 H 6.638147 5.302328 4.913804 4.931024 4.131639 36 H 8.797073 8.157619 8.624327 7.360081 6.739437 37 H 4.221341 3.934237 4.489425 3.717328 3.947209 38 H 7.075971 7.310445 8.065219 6.988683 7.338381 39 H 5.141435 5.097048 5.266968 5.424155 5.746037 40 H 8.775729 9.092796 9.676147 8.998445 9.348735 41 H 7.324624 7.446776 7.519241 7.860426 8.170679 42 H 8.904797 9.176255 9.481362 9.379994 9.716187 43 H 3.841750 4.163593 5.005308 4.040957 4.760704 44 H 5.876294 5.971714 6.899992 5.346126 5.676981 45 H 5.791815 4.712691 4.467461 4.504853 4.222816 46 H 1.082650 2.121590 2.590522 3.209571 4.449524 47 H 1.081195 2.170175 3.256284 2.528659 3.943607 48 H 9.028801 8.457084 9.100787 7.468725 6.899860 49 H 9.798932 9.359697 9.964481 8.538464 8.090231 6 7 8 9 10 6 C 0.000000 7 O 1.205530 0.000000 8 C 2.512027 2.738757 0.000000 9 O 3.748618 4.131599 1.404441 0.000000 10 H 3.202878 3.889537 2.445997 2.537157 0.000000 11 N 1.345934 2.241413 3.732458 4.819701 3.911615 12 C 2.429945 2.759890 4.940874 6.142229 5.174235 13 H 2.012928 3.106609 3.998713 4.857945 3.737513 14 C 8.212947 8.306801 5.801607 4.737938 7.072925 15 C 7.815786 8.044079 5.363638 4.106002 6.143337 16 O 8.696538 8.936616 6.239344 4.953922 6.693201 17 N 6.622099 6.965572 4.243854 2.906729 4.932266 18 C 6.227022 6.681441 3.977751 2.610154 3.940336 19 P 4.902415 5.191678 2.645216 1.658496 2.690536 20 O 4.774544 5.212178 3.123376 2.532495 1.843469 21 O 5.534973 5.508711 3.195547 2.554081 3.812601 22 C 6.248549 6.949980 4.403071 3.107025 3.861242 23 C 7.594162 8.341922 5.800741 4.480582 5.321114 24 C 8.768607 9.425793 6.781030 5.397988 6.376091 25 C 7.870122 8.744089 6.399289 5.202115 5.873840 26 C 9.983550 10.686080 8.067501 6.692294 7.658746 27 C 9.204411 10.090088 7.750769 6.537511 7.246040 28 C 10.188568 10.995892 8.503850 7.193408 8.046420 29 H 5.981641 6.283401 3.635602 2.419095 4.756834 30 H 4.924334 5.860475 5.399986 5.516200 3.140737 31 H 2.133532 3.097672 2.142986 2.640623 2.796649 32 H 2.744586 2.649141 1.081275 2.063593 2.494204 33 H 2.716057 2.682093 1.081212 2.028602 3.509060 34 H 3.295852 3.783901 5.763024 6.867930 5.841817 35 H 2.660047 2.597194 5.044488 6.330165 5.737107 36 H 7.901282 8.045839 5.627969 4.625020 7.063726 37 H 5.474431 6.253053 3.824558 2.648413 3.491884 38 H 8.850692 9.396538 6.698230 5.306023 6.367627 39 H 7.168841 8.119552 5.976533 4.932016 5.410752 40 H 10.880478 11.526833 8.858555 7.462757 8.492010 41 H 9.574052 10.522805 8.337131 7.212506 7.815976 42 H 11.211368 12.032491 9.556370 8.250284 9.105361 43 H 6.251173 7.000665 4.626438 3.485561 3.484100 44 H 7.105912 7.507756 4.847497 3.546434 4.585962 45 H 2.860475 3.008078 5.294927 6.523023 5.249471 46 H 5.385304 6.454438 5.416247 5.170276 3.353815 47 H 4.947786 5.805506 4.553288 4.302149 2.168552 48 H 7.964780 7.906622 5.544484 4.659119 7.011649 49 H 9.293320 9.381729 6.877899 5.791987 8.074338 11 12 13 14 15 11 N 0.000000 12 C 1.440933 0.000000 13 H 0.999409 2.123960 0.000000 14 C 9.315786 10.570103 9.386335 0.000000 15 C 8.880006 10.206933 8.845338 1.516076 0.000000 16 O 9.756427 11.095868 9.682743 2.373700 1.204711 17 N 7.625731 8.983998 7.540000 2.412704 1.349143 18 C 7.167794 8.549794 6.992761 3.782528 2.469858 19 P 5.981775 7.264439 5.981365 4.660905 3.667566 20 O 5.672693 6.921079 5.554477 6.083696 4.955142 21 O 6.763079 7.916808 6.946113 4.355609 3.611350 22 C 6.944212 8.375450 6.563792 4.843774 3.587293 23 C 8.197333 9.637769 7.735746 5.043346 3.826997 24 C 9.461965 10.899701 9.048277 4.857783 3.594034 25 C 8.275465 9.699347 7.696220 5.996150 4.968646 26 C 10.602867 12.043706 10.130695 5.675361 4.599324 27 C 9.558412 10.968310 8.942911 6.681648 5.743713 28 C 10.656647 12.085275 10.094289 6.545519 5.593700 29 H 7.001337 8.327414 6.982604 2.482472 2.004140 30 H 4.747732 5.672448 4.106521 9.856198 8.755419 31 H 2.641572 4.043505 2.497414 6.923295 6.449121 32 H 4.039737 5.084943 4.426942 6.193131 5.715727 33 H 3.940421 5.019412 4.350492 5.658436 5.507063 34 H 2.062409 1.083174 2.334243 11.273595 10.897148 35 H 2.077310 1.081315 2.929157 10.515526 10.301636 36 H 8.932306 10.178070 8.987274 1.084675 2.172796 37 H 6.094211 7.534506 5.691094 5.068058 4.042728 38 H 9.662253 11.082863 9.335756 4.402239 3.027815 39 H 7.449929 8.851789 6.815425 6.448177 5.499211 40 H 11.557878 12.997993 11.118284 5.889352 4.872970 41 H 9.795673 11.168086 9.117768 7.543562 6.699601 42 H 11.642626 13.063407 11.055806 7.325768 6.467325 43 H 6.870069 8.274192 6.430154 5.770027 4.431110 44 H 8.066140 9.427160 7.892360 3.984581 2.513498 45 H 2.108118 1.086476 2.719713 11.059205 10.620748 46 H 5.261025 6.414096 4.469024 9.092554 7.957735 47 H 5.204909 6.381494 4.681800 8.311161 7.123107 48 H 9.150178 10.329809 9.330827 1.085705 2.125987 49 H 10.389814 11.648129 10.443869 1.080916 2.131572 16 17 18 19 20 16 O 0.000000 17 N 2.259546 0.000000 18 C 2.856705 1.458693 0.000000 19 P 4.163742 2.692759 1.844604 0.000000 20 O 5.267028 3.948782 2.732314 1.491640 0.000000 21 O 4.043222 3.088700 2.726343 1.471238 2.588939 22 C 3.934580 2.488983 1.533868 2.810315 3.108081 23 C 3.981870 3.077872 2.609428 4.235267 4.573424 24 C 3.366125 3.340810 3.068916 4.866008 5.312871 25 C 5.233807 4.162778 3.831434 5.284462 5.502688 26 C 4.279863 4.534721 4.439035 6.246761 6.667818 27 C 5.869165 5.175355 5.000535 6.580158 6.821001 28 C 5.473197 5.337273 5.254222 6.998010 7.331350 29 H 3.106933 0.996152 2.079885 2.755254 4.095789 30 H 9.132462 7.522187 6.326359 5.560398 4.299892 31 H 7.366675 5.157445 4.842982 4.070022 4.161377 32 H 6.477142 4.719163 4.325788 2.661810 2.969980 33 H 6.502744 4.491954 4.561706 3.410207 4.131911 34 H 11.795576 9.636795 9.195731 8.038116 7.648140 35 H 11.249583 9.139619 8.856458 7.540369 7.382781 36 H 3.204974 2.584604 4.042446 4.912673 6.329130 37 H 4.639764 2.772551 2.141960 2.950027 3.267949 38 H 2.530159 3.035657 2.755668 4.515042 5.055517 39 H 5.926420 4.498314 4.111264 5.272767 5.381788 40 H 4.330586 5.081201 5.067945 6.880533 7.349304 41 H 6.895882 6.076591 5.927211 7.412803 7.593366 42 H 6.286067 6.319929 6.305028 8.065153 8.397702 43 H 4.611223 3.391327 2.122835 2.927148 2.683854 44 H 2.415033 2.052283 1.080389 2.378926 3.055561 45 H 11.440240 9.416412 8.866268 7.449160 6.955371 46 H 8.331148 6.709431 5.567374 5.302200 4.261263 47 H 7.420141 5.949082 4.663978 4.038337 2.747204 48 H 2.910508 2.864298 4.101231 4.558738 6.029956 49 H 2.527239 3.280934 4.582376 5.605160 6.988159 21 22 23 24 25 21 O 0.000000 22 C 4.054431 0.000000 23 C 5.328019 1.519615 0.000000 24 C 5.694777 2.562968 1.391676 0.000000 25 C 6.487242 2.508022 1.392985 2.384689 0.000000 26 C 7.052308 3.830667 2.415673 1.386732 2.751949 27 C 7.708917 3.797969 2.423852 2.766930 1.384839 28 C 7.961269 4.324413 2.806653 2.408949 2.399462 29 H 3.126183 2.924342 3.650302 4.141657 4.522859 30 H 6.768870 5.625107 6.702553 7.827834 6.818369 31 H 5.067171 4.569897 5.747491 6.996917 5.872710 32 H 2.875333 4.946469 6.414494 7.292417 7.146049 33 H 3.684731 5.066686 6.352312 7.297561 6.898235 34 H 8.798689 8.866258 10.038259 11.350274 9.956007 35 H 8.041111 8.813295 10.080917 11.309655 10.184340 36 H 4.809018 4.865819 5.018830 5.035882 5.762767 37 H 4.278630 1.084509 2.127245 3.384714 2.601009 38 H 5.122803 2.788237 2.142136 1.072731 3.364986 39 H 6.582206 2.679687 2.135969 3.362287 1.076824 40 H 7.527616 4.691581 3.383480 2.130942 3.828152 41 H 8.599019 4.642190 3.392967 3.843516 2.134676 42 H 8.998063 5.400650 3.883027 3.384960 3.377607 43 H 4.256639 1.085548 2.133847 3.066270 2.971798 44 H 2.924004 2.160883 2.891993 2.903146 4.255213 45 H 8.037372 8.751057 10.079922 11.307214 10.226557 46 H 6.698848 4.526398 5.353111 6.542972 5.255453 47 H 5.309472 4.043916 5.199025 6.230999 5.560768 48 H 3.946133 5.349143 5.794082 5.690369 6.807140 49 H 5.247067 5.587399 5.560732 5.129732 6.494906 26 27 28 29 30 26 C 0.000000 27 C 2.387804 0.000000 28 C 1.384782 1.385145 0.000000 29 H 5.284184 5.592673 5.925625 0.000000 30 H 8.867590 7.988664 8.947652 7.490287 0.000000 31 H 8.115057 7.169096 8.201046 4.529748 4.712419 32 H 8.632486 8.510304 9.183382 4.230212 5.476809 33 H 8.535228 8.198171 8.945615 3.705878 6.363701 34 H 12.425605 11.165180 12.351796 8.982343 5.901644 35 H 12.465761 11.453994 12.542109 8.405013 6.627900 36 H 5.787457 6.435990 6.453193 2.328939 9.803454 37 H 4.522515 3.973431 4.767909 2.834519 5.299562 38 H 2.125129 3.839119 3.371170 3.973096 8.060339 39 H 3.828735 2.130084 3.370422 4.658665 6.175907 40 H 1.076290 3.366244 2.136938 5.900547 9.761970 41 H 3.367825 1.076653 2.139627 6.388372 8.293418 42 H 2.141793 2.142035 1.076379 6.901700 9.886799 43 H 4.283558 4.218693 4.758540 3.843792 4.843966 44 H 4.251155 5.271815 5.277168 2.895286 6.797065 45 H 12.495527 11.525605 12.605144 8.823976 5.531550 46 H 7.453038 6.351131 7.378422 6.739821 1.751565 47 H 7.352602 6.792976 7.606316 6.048705 1.767473 48 H 6.617353 7.604295 7.525907 2.768722 9.955622 49 H 5.743230 6.995970 6.663002 3.498844 10.794073 31 32 33 34 35 31 H 0.000000 32 H 3.041320 0.000000 33 H 2.458238 1.740998 0.000000 34 H 4.534566 6.016374 5.842811 0.000000 35 H 4.361379 5.175993 4.902001 1.761838 0.000000 36 H 6.496177 6.179407 5.363763 10.819795 10.090326 37 H 3.634132 4.546605 4.423768 7.975132 7.956625 38 H 7.237854 7.078865 7.220507 11.622244 11.454166 39 H 5.137877 6.791378 6.473233 9.039027 9.366023 40 H 9.061944 9.360874 9.309032 13.416255 13.399077 41 H 7.502574 9.157295 8.750812 11.263699 11.674548 42 H 9.196475 10.250624 9.970692 13.290916 13.522644 43 H 4.755405 5.026728 5.455693 8.752759 8.818544 44 H 5.845619 5.024641 5.466469 10.099212 9.756877 45 H 4.686107 5.230353 5.496108 1.762367 1.754288 46 H 4.438579 5.776280 6.333666 6.556493 7.304413 47 H 4.313878 4.643271 5.596642 6.799353 7.178965 48 H 6.930849 5.795278 5.324094 11.105328 10.204487 49 H 7.973147 7.246373 6.734268 12.343507 11.588123 36 37 38 39 40 36 H 0.000000 37 H 4.877740 0.000000 38 H 4.801810 3.746343 0.000000 39 H 6.102580 2.360619 4.260191 0.000000 40 H 6.127839 5.464385 2.433144 4.904942 0.000000 41 H 7.192424 4.638845 4.915700 2.446271 4.262551 42 H 7.218367 5.822358 4.257894 4.261378 2.468552 43 H 5.877555 1.733354 3.237050 3.048444 5.113151 44 H 4.482319 3.039457 2.266915 4.724295 4.698549 45 H 10.758422 7.998304 11.428016 9.415602 13.426022 46 H 8.965528 4.167621 6.953052 4.570318 8.401635 47 H 8.356627 3.918735 6.368522 5.108045 8.196710 48 H 1.758938 5.530665 5.145735 7.177171 6.833822 49 H 1.771304 5.910326 4.627205 7.066502 5.772769 41 42 43 44 45 41 H 0.000000 42 H 2.472143 0.000000 43 H 5.013193 5.810900 0.000000 44 H 6.277715 6.283941 2.456169 0.000000 45 H 11.773295 13.603997 8.540725 9.665318 0.000000 46 H 6.586422 8.278979 3.797820 6.089253 6.545874 47 H 7.279950 8.595326 3.194947 5.055831 6.355009 48 H 8.472125 8.344444 6.192753 4.298275 10.767662 49 H 7.864125 7.328274 6.505241 4.607867 12.139809 46 47 48 49 46 H 0.000000 47 H 1.774343 0.000000 48 H 9.370781 8.445673 0.000000 49 H 9.971791 9.205821 1.762059 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201337 2.664462 1.907907 2 6 0 -2.741751 1.995058 0.663142 3 8 0 -3.249757 2.650974 -0.226757 4 7 0 -2.651829 0.660607 0.647308 5 6 0 -2.881653 -0.136242 -0.548217 6 6 0 -4.369295 -0.452657 -0.755746 7 8 0 -4.797226 -1.579255 -0.724852 8 6 0 -2.076182 -1.431953 -0.450969 9 8 0 -0.708749 -1.136894 -0.326369 10 1 0 -2.044210 0.237944 1.336018 11 7 0 -5.144931 0.615468 -1.018496 12 6 0 -6.574079 0.488926 -1.151953 13 1 0 -4.731547 1.520339 -0.922895 14 6 0 3.266250 -3.335033 -1.673819 15 6 0 3.205930 -2.361492 -0.513188 16 8 0 4.037124 -2.381410 0.358620 17 7 0 2.165829 -1.503164 -0.553787 18 6 0 1.697861 -0.761373 0.611777 19 15 0 0.054759 -1.430896 1.116276 20 8 0 -0.563668 -0.524450 2.126669 21 8 0 0.144607 -2.883750 1.330015 22 6 0 1.658107 0.752455 0.367863 23 6 0 2.953976 1.428715 -0.047619 24 6 0 4.210851 0.980210 0.347185 25 6 0 2.889571 2.587714 -0.817672 26 6 0 5.357026 1.672872 -0.012715 27 6 0 4.032140 3.283813 -1.175108 28 6 0 5.276479 2.828458 -0.771499 29 1 0 1.464347 -1.684137 -1.237520 30 1 0 -3.039642 2.968112 2.527458 31 1 0 -2.539275 0.427713 -1.409914 32 1 0 -2.430536 -2.031515 0.376143 33 1 0 -2.225406 -2.009732 -1.352591 34 1 0 -6.964932 1.398884 -1.590676 35 1 0 -6.814215 -0.344200 -1.798077 36 1 0 2.916052 -2.892412 -2.600084 37 1 0 0.906458 0.961126 -0.385557 38 1 0 4.307090 0.072852 0.911268 39 1 0 1.928598 2.950335 -1.141071 40 1 0 6.317137 1.299897 0.299498 41 1 0 3.949328 4.176914 -1.770669 42 1 0 6.169050 3.362032 -1.049360 43 1 0 1.300339 1.212724 1.283597 44 1 0 2.372726 -0.992559 1.423165 45 1 0 -7.064326 0.325819 -0.196190 46 1 0 -1.667795 3.559064 1.612693 47 1 0 -1.552333 2.014462 2.478236 48 1 0 2.632829 -4.185851 -1.442214 49 1 0 4.283376 -3.680074 -1.795392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2860906 0.1063639 0.0878247 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2655.0463907846 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74074762 A.U. after 11 cycles Convg = 0.4143D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018828 -0.000082073 -0.000005405 2 6 -0.000072739 0.000040659 -0.000032218 3 8 -0.000018269 0.000014562 0.000017777 4 7 0.000100786 -0.000124953 -0.000118539 5 6 -0.000079918 -0.000054818 0.000219152 6 6 0.000179737 0.000088250 -0.000478067 7 8 -0.000117881 -0.000036026 0.000289850 8 6 0.000083812 0.000170887 0.000021652 9 8 -0.000320518 -0.000126310 0.000048996 10 1 0.000060079 -0.000076489 -0.000018378 11 7 -0.000034359 0.000100552 -0.000151454 12 6 0.000049685 0.000119141 -0.000037958 13 1 0.000194769 0.000029193 0.000247186 14 6 0.000176277 -0.000032360 0.000042607 15 6 -0.000200876 -0.000028086 0.000249282 16 8 0.000061915 0.000009811 -0.000118060 17 7 -0.000422011 -0.000815694 -0.000406079 18 6 0.000437843 0.000791515 0.000091094 19 15 0.000067234 -0.000056147 0.000060723 20 8 -0.000027296 0.000244607 0.000043005 21 8 0.000127392 -0.000058290 -0.000070541 22 6 -0.000064560 0.000023058 0.000111016 23 6 -0.000043530 0.000060922 0.000064783 24 6 0.000123073 -0.000098427 -0.000040889 25 6 -0.000054716 0.000107655 -0.000080941 26 6 0.000107851 -0.000066270 -0.000056873 27 6 -0.000048337 -0.000035113 0.000109696 28 6 -0.000064531 0.000001886 0.000096782 29 1 -0.000052580 -0.000012158 -0.000034141 30 1 -0.000021714 0.000001313 0.000006621 31 1 -0.000044970 -0.000072213 -0.000013925 32 1 0.000005002 -0.000003486 -0.000041750 33 1 -0.000015885 0.000002816 0.000048407 34 1 -0.000040941 -0.000084331 -0.000005667 35 1 0.000090025 -0.000090699 -0.000043643 36 1 -0.000016831 0.000019269 -0.000010901 37 1 0.000102345 -0.000028987 -0.000044747 38 1 -0.000075671 0.000047366 0.000098982 39 1 0.000072225 -0.000074713 0.000019427 40 1 -0.000067168 0.000071598 -0.000000088 41 1 0.000071832 -0.000018782 -0.000071263 42 1 0.000001507 0.000048320 -0.000084724 43 1 0.000006268 0.000027323 0.000028271 44 1 -0.000001629 -0.000004563 0.000049789 45 1 -0.000127977 -0.000042854 0.000121582 46 1 0.000046304 0.000006564 -0.000114606 47 1 -0.000029060 0.000056224 0.000081202 48 1 -0.000024813 -0.000058660 -0.000010359 49 1 -0.000058355 0.000099011 -0.000076666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815694 RMS 0.000147877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001040337 RMS 0.000105272 Search for a local minimum. Step number 23 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 Trust test= 1.06D+00 RLast= 6.29D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00092 0.00280 0.00339 0.00364 0.00487 Eigenvalues --- 0.00615 0.00662 0.00995 0.01218 0.01457 Eigenvalues --- 0.01506 0.01703 0.01913 0.01962 0.01982 Eigenvalues --- 0.01999 0.02022 0.02052 0.02145 0.02156 Eigenvalues --- 0.02370 0.02485 0.02680 0.03122 0.03305 Eigenvalues --- 0.03464 0.03663 0.04147 0.04548 0.04728 Eigenvalues --- 0.04893 0.05282 0.05305 0.05392 0.05549 Eigenvalues --- 0.05837 0.05974 0.06960 0.07085 0.07112 Eigenvalues --- 0.07369 0.07428 0.07486 0.07720 0.07862 Eigenvalues --- 0.07955 0.09635 0.10083 0.11434 0.12656 Eigenvalues --- 0.13666 0.14929 0.15161 0.15537 0.15758 Eigenvalues --- 0.15874 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16013 0.16043 Eigenvalues --- 0.16235 0.16423 0.16621 0.16928 0.17287 Eigenvalues --- 0.18916 0.19215 0.19351 0.20198 0.21832 Eigenvalues --- 0.22001 0.22023 0.22214 0.22602 0.23430 Eigenvalues --- 0.23637 0.24206 0.24770 0.24949 0.25093 Eigenvalues --- 0.25570 0.25761 0.26074 0.27046 0.27262 Eigenvalues --- 0.28899 0.29233 0.29421 0.29558 0.30031 Eigenvalues --- 0.31046 0.32609 0.32691 0.33151 0.33677 Eigenvalues --- 0.33864 0.34809 0.34870 0.34914 0.34919 Eigenvalues --- 0.35317 0.39245 0.39629 0.40156 0.41228 Eigenvalues --- 0.42400 0.42911 0.44770 0.45583 0.46441 Eigenvalues --- 0.46971 0.48665 0.50023 0.50043 0.50054 Eigenvalues --- 0.50057 0.50061 0.50066 0.50083 0.50178 Eigenvalues --- 0.50317 0.50561 0.51936 0.53238 0.55605 Eigenvalues --- 0.56205 0.57181 0.58914 0.59430 0.63964 Eigenvalues --- 0.74805 0.85982 0.87815 0.88984 0.91727 Eigenvalues --- 1.359031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57730701D-05. Quartic linear search produced a step of 0.07010. Iteration 1 RMS(Cart)= 0.00958345 RMS(Int)= 0.00003717 Iteration 2 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85942 0.00004 -0.00001 0.00013 0.00012 2.85954 R2 2.05172 0.00000 0.00001 0.00011 0.00011 2.05184 R3 2.04591 0.00012 -0.00001 -0.00012 -0.00013 2.04578 R4 2.04316 0.00007 0.00000 0.00002 0.00002 2.04318 R5 2.29912 -0.00003 0.00002 0.00010 0.00012 2.29924 R6 2.52764 0.00000 -0.00001 -0.00028 -0.00029 2.52735 R7 2.74958 0.00014 -0.00005 -0.00001 -0.00006 2.74952 R8 1.91056 -0.00009 0.00001 -0.00005 -0.00005 1.91051 R9 2.90075 0.00000 -0.00002 -0.00019 -0.00021 2.90054 R10 2.88894 0.00022 0.00002 0.00042 0.00045 2.88938 R11 2.05085 -0.00005 0.00000 -0.00003 -0.00004 2.05081 R12 2.27812 0.00029 0.00000 0.00023 0.00024 2.27836 R13 2.54345 -0.00001 -0.00001 -0.00021 -0.00023 2.54322 R14 2.65401 0.00010 0.00003 0.00028 0.00031 2.65432 R15 2.04331 -0.00003 0.00000 -0.00005 -0.00005 2.04326 R16 2.04319 0.00001 -0.00001 -0.00008 -0.00009 2.04310 R17 3.13410 -0.00012 -0.00007 -0.00103 -0.00110 3.13301 R18 2.72297 0.00007 0.00002 0.00003 0.00006 2.72303 R19 1.88861 -0.00027 -0.00003 -0.00059 -0.00062 1.88799 R20 2.04690 0.00002 0.00001 0.00008 0.00009 2.04699 R21 2.04339 -0.00003 0.00001 0.00009 0.00009 2.04348 R22 2.05314 0.00016 -0.00002 -0.00008 -0.00009 2.05305 R23 2.86497 0.00003 0.00000 0.00016 0.00016 2.86513 R24 2.04974 -0.00002 0.00000 -0.00001 0.00000 2.04973 R25 2.05168 0.00000 -0.00001 -0.00010 -0.00011 2.05158 R26 2.04264 0.00012 0.00000 0.00004 0.00004 2.04267 R27 2.27657 -0.00002 -0.00001 -0.00015 -0.00017 2.27641 R28 2.54951 0.00005 0.00004 0.00042 0.00046 2.54997 R29 2.75653 -0.00104 0.00000 -0.00056 -0.00056 2.75597 R30 1.88245 -0.00006 0.00000 -0.00002 -0.00002 1.88243 R31 3.48580 0.00008 -0.00002 -0.00005 -0.00008 3.48572 R32 2.89859 -0.00013 -0.00004 -0.00043 -0.00047 2.89812 R33 2.04164 0.00000 0.00000 -0.00001 -0.00001 2.04163 R34 2.81879 -0.00022 0.00002 0.00009 0.00011 2.81890 R35 2.78024 -0.00013 0.00000 -0.00006 -0.00006 2.78018 R36 2.87166 -0.00002 0.00001 -0.00008 -0.00007 2.87159 R37 2.04942 0.00010 0.00000 0.00007 0.00007 2.04949 R38 2.05139 -0.00003 -0.00001 -0.00012 -0.00013 2.05126 R39 2.62989 -0.00006 0.00000 -0.00012 -0.00013 2.62976 R40 2.63236 0.00003 0.00000 0.00006 0.00006 2.63242 R41 2.62054 0.00004 0.00000 0.00007 0.00007 2.62061 R42 2.02717 0.00013 0.00000 0.00012 0.00012 2.02729 R43 2.61697 -0.00003 0.00000 -0.00005 -0.00005 2.61692 R44 2.03490 0.00011 0.00000 0.00005 0.00005 2.03495 R45 2.61686 -0.00004 0.00000 -0.00005 -0.00005 2.61681 R46 2.03389 0.00010 0.00000 0.00003 0.00003 2.03392 R47 2.61754 0.00004 0.00000 0.00008 0.00008 2.61762 R48 2.03458 0.00010 0.00000 0.00004 0.00004 2.03462 R49 2.03406 0.00010 0.00000 0.00003 0.00003 2.03409 A1 1.89377 0.00004 -0.00006 -0.00019 -0.00025 1.89352 A2 1.89362 0.00000 0.00006 0.00040 0.00046 1.89408 A3 1.96315 -0.00010 -0.00001 -0.00053 -0.00054 1.96261 A4 1.88074 0.00000 0.00002 0.00034 0.00036 1.88110 A5 1.90774 0.00001 -0.00003 -0.00058 -0.00060 1.90713 A6 1.92281 0.00006 0.00002 0.00059 0.00061 1.92341 A7 2.10869 0.00004 -0.00002 0.00025 0.00022 2.10892 A8 2.01207 -0.00004 -0.00003 -0.00040 -0.00043 2.01163 A9 2.16190 0.00000 0.00006 0.00008 0.00014 2.16204 A10 2.14777 0.00019 0.00008 0.00124 0.00132 2.14909 A11 2.03691 -0.00013 0.00003 -0.00005 -0.00002 2.03690 A12 2.01052 -0.00005 -0.00006 0.00001 -0.00005 2.01048 A13 1.95741 0.00001 -0.00008 0.00044 0.00036 1.95777 A14 1.90570 0.00020 -0.00005 -0.00032 -0.00037 1.90533 A15 1.89439 -0.00009 0.00000 -0.00018 -0.00018 1.89421 A16 1.92251 -0.00016 0.00006 -0.00010 -0.00005 1.92247 A17 1.88127 0.00006 0.00002 -0.00003 -0.00001 1.88126 A18 1.90151 -0.00001 0.00007 0.00018 0.00025 1.90177 A19 2.13316 -0.00015 -0.00003 -0.00040 -0.00043 2.13273 A20 2.00568 0.00031 0.00004 0.00128 0.00131 2.00699 A21 2.14370 -0.00015 -0.00003 -0.00067 -0.00070 2.14299 A22 1.91833 0.00036 -0.00001 -0.00008 -0.00009 1.91823 A23 1.92406 -0.00001 0.00000 -0.00047 -0.00047 1.92358 A24 1.90409 -0.00016 0.00004 0.00062 0.00065 1.90474 A25 1.94734 -0.00014 0.00000 -0.00017 -0.00017 1.94718 A26 1.89719 -0.00009 -0.00001 0.00026 0.00024 1.89743 A27 1.87166 0.00003 -0.00001 -0.00012 -0.00013 1.87153 A28 2.08078 0.00030 -0.00002 -0.00022 -0.00023 2.08054 A29 2.11760 -0.00004 -0.00005 -0.00071 -0.00078 2.11682 A30 2.05046 0.00010 0.00006 0.00157 0.00162 2.05208 A31 2.09280 -0.00008 0.00010 0.00068 0.00077 2.09357 A32 1.89824 0.00003 0.00004 0.00021 0.00026 1.89850 A33 1.92119 0.00015 0.00014 0.00152 0.00166 1.92285 A34 1.95978 -0.00007 -0.00003 -0.00049 -0.00051 1.95926 A35 1.90192 -0.00006 -0.00005 -0.00039 -0.00044 1.90148 A36 1.89611 -0.00001 -0.00004 -0.00032 -0.00036 1.89574 A37 1.88575 -0.00004 -0.00007 -0.00057 -0.00064 1.88511 A38 1.95936 0.00003 -0.00007 -0.00070 -0.00077 1.95859 A39 1.89304 -0.00007 0.00007 0.00059 0.00066 1.89370 A40 1.90554 -0.00007 -0.00001 -0.00029 -0.00030 1.90524 A41 1.88977 0.00003 0.00000 0.00014 0.00015 1.88991 A42 1.91561 0.00001 0.00000 0.00000 0.00001 1.91562 A43 1.89951 0.00007 0.00000 0.00030 0.00030 1.89981 A44 2.11289 0.00004 0.00002 0.00042 0.00044 2.11333 A45 2.00003 0.00001 -0.00003 -0.00018 -0.00021 1.99982 A46 2.17027 -0.00005 0.00000 -0.00024 -0.00023 2.17003 A47 2.14935 -0.00004 -0.00005 -0.00065 -0.00070 2.14865 A48 2.03528 0.00005 -0.00005 -0.00024 -0.00029 2.03499 A49 1.99865 -0.00001 -0.00005 -0.00032 -0.00037 1.99828 A50 1.89624 0.00006 0.00004 0.00082 0.00085 1.89710 A51 1.96399 -0.00010 -0.00004 -0.00075 -0.00079 1.96320 A52 1.86595 0.00000 0.00000 -0.00034 -0.00034 1.86560 A53 1.95911 0.00006 -0.00002 0.00015 0.00013 1.95924 A54 1.84766 -0.00005 0.00002 0.00001 0.00003 1.84770 A55 1.92496 0.00004 0.00000 0.00014 0.00014 1.92510 A56 1.67883 0.00015 0.00003 0.00078 0.00081 1.67965 A57 1.86567 0.00008 0.00004 0.00015 0.00019 1.86587 A58 1.90661 -0.00015 0.00002 -0.00035 -0.00033 1.90628 A59 1.91134 -0.00010 -0.00002 -0.00028 -0.00030 1.91104 A60 1.92172 0.00002 0.00000 0.00029 0.00029 1.92201 A61 2.12587 0.00002 -0.00006 -0.00034 -0.00040 2.12547 A62 2.04945 -0.00017 -0.00001 -0.00111 -0.00112 2.04832 A63 1.89477 0.00012 -0.00007 0.00032 0.00026 1.89502 A64 1.86801 0.00000 0.00004 0.00032 0.00036 1.86837 A65 1.89174 -0.00001 0.00000 0.00002 0.00002 1.89176 A66 1.89970 0.00009 0.00002 0.00026 0.00029 1.89998 A67 1.85046 -0.00002 0.00002 0.00031 0.00033 1.85080 A68 2.15218 -0.00003 0.00002 -0.00011 -0.00009 2.15209 A69 2.07372 0.00004 -0.00001 0.00017 0.00016 2.07388 A70 2.05638 -0.00001 -0.00001 -0.00003 -0.00004 2.05634 A71 2.10816 0.00001 0.00000 0.00002 0.00002 2.10818 A72 2.09762 0.00000 0.00001 0.00005 0.00006 2.09769 A73 2.07694 -0.00001 -0.00001 -0.00009 -0.00010 2.07684 A74 2.12088 0.00001 0.00001 0.00002 0.00002 2.12091 A75 2.07998 -0.00001 -0.00001 -0.00004 -0.00005 2.07994 A76 2.08232 0.00000 0.00000 0.00003 0.00002 2.08234 A77 2.10709 0.00001 0.00001 0.00003 0.00003 2.10712 A78 2.08166 -0.00002 0.00000 -0.00008 -0.00009 2.08157 A79 2.09442 0.00001 0.00000 0.00005 0.00005 2.09447 A80 2.09524 0.00000 0.00000 0.00002 0.00002 2.09526 A81 2.09010 0.00000 0.00000 -0.00003 -0.00002 2.09008 A82 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 A83 2.07859 -0.00002 -0.00001 -0.00006 -0.00007 2.07852 A84 2.10236 0.00001 0.00001 0.00006 0.00006 2.10242 A85 2.10222 0.00000 0.00000 0.00000 0.00000 2.10222 D1 1.29929 0.00003 0.00086 0.00744 0.00830 1.30759 D2 -1.80877 0.00002 0.00054 0.00992 0.01046 -1.79831 D3 -0.73952 0.00000 0.00083 0.00692 0.00776 -0.73177 D4 2.43560 -0.00001 0.00051 0.00940 0.00991 2.44551 D5 -2.87115 0.00000 0.00078 0.00624 0.00702 -2.86413 D6 0.30397 -0.00001 0.00045 0.00873 0.00918 0.31314 D7 -2.93454 0.00002 0.00011 -0.00288 -0.00278 -2.93731 D8 -0.25305 0.00002 0.00024 0.00008 0.00032 -0.25274 D9 0.24173 0.00001 -0.00023 -0.00032 -0.00055 0.24119 D10 2.92322 0.00001 -0.00010 0.00264 0.00254 2.92576 D11 -1.48880 -0.00007 0.00009 -0.00001 0.00008 -1.48872 D12 2.65846 0.00000 0.00011 0.00004 0.00016 2.65862 D13 0.58774 -0.00005 0.00006 0.00011 0.00017 0.58791 D14 2.10659 -0.00005 -0.00005 -0.00291 -0.00297 2.10362 D15 -0.02933 0.00002 -0.00003 -0.00286 -0.00289 -0.03223 D16 -2.10006 -0.00003 -0.00008 -0.00280 -0.00288 -2.10294 D17 -2.02783 0.00002 -0.00125 0.00115 -0.00010 -2.02793 D18 1.15140 -0.00010 -0.00062 -0.00479 -0.00541 1.14600 D19 0.09852 0.00017 -0.00133 0.00097 -0.00036 0.09817 D20 -3.00543 0.00005 -0.00070 -0.00496 -0.00566 -3.01110 D21 2.17112 0.00009 -0.00121 0.00112 -0.00008 2.17104 D22 -0.93283 -0.00003 -0.00058 -0.00481 -0.00539 -0.93822 D23 -1.03454 -0.00001 0.00008 0.00161 0.00169 -1.03285 D24 1.11909 0.00006 0.00007 0.00102 0.00110 1.12019 D25 -3.11317 -0.00001 0.00008 0.00097 0.00105 -3.11212 D26 3.09191 -0.00004 0.00018 0.00133 0.00151 3.09342 D27 -1.03765 0.00002 0.00018 0.00074 0.00092 -1.03673 D28 1.01328 -0.00005 0.00018 0.00069 0.00088 1.01416 D29 1.03173 -0.00001 0.00008 0.00132 0.00140 1.03314 D30 -3.09782 0.00006 0.00008 0.00073 0.00081 -3.09701 D31 -1.04689 -0.00001 0.00009 0.00068 0.00077 -1.04612 D32 -3.07142 0.00018 -0.00039 0.00262 0.00222 -3.06920 D33 -0.15557 0.00009 0.00015 0.01037 0.01052 -0.14506 D34 0.10806 0.00006 0.00024 -0.00337 -0.00312 0.10494 D35 3.02391 -0.00003 0.00078 0.00439 0.00517 3.02908 D36 1.92145 0.00025 0.00009 0.00225 0.00234 1.92379 D37 -0.21849 0.00010 0.00009 0.00303 0.00312 -0.21537 D38 -2.27889 0.00021 0.00011 0.00311 0.00322 -2.27567 D39 -3.09302 -0.00001 -0.00023 -0.00326 -0.00350 -3.09651 D40 -1.12804 -0.00003 -0.00023 -0.00324 -0.00346 -1.13150 D41 1.20338 -0.00006 -0.00026 -0.00382 -0.00407 1.19931 D42 -2.90602 -0.00014 -0.00053 -0.01197 -0.01250 -2.91852 D43 -0.82347 -0.00011 -0.00048 -0.01141 -0.01189 -0.83536 D44 1.27814 -0.00010 -0.00049 -0.01141 -0.01189 1.26624 D45 0.46671 -0.00007 -0.00107 -0.02001 -0.02109 0.44562 D46 2.54925 -0.00004 -0.00102 -0.01946 -0.02047 2.52878 D47 -1.63232 -0.00004 -0.00103 -0.01945 -0.02048 -1.65280 D48 -2.53651 0.00005 0.00030 0.00634 0.00664 -2.52986 D49 0.60552 -0.00003 0.00048 0.00520 0.00568 0.61120 D50 1.65928 0.00004 0.00029 0.00621 0.00650 1.66579 D51 -1.48187 -0.00004 0.00048 0.00506 0.00554 -1.47633 D52 -0.40816 0.00004 0.00025 0.00568 0.00593 -0.40223 D53 2.73387 -0.00004 0.00044 0.00453 0.00497 2.73884 D54 2.82495 0.00002 -0.00015 -0.00030 -0.00045 2.82450 D55 0.17508 0.00003 0.00019 0.00255 0.00275 0.17782 D56 -0.31619 -0.00006 0.00004 -0.00149 -0.00145 -0.31764 D57 -2.96606 -0.00005 0.00038 0.00136 0.00175 -2.96432 D58 -1.92176 0.00002 0.00001 0.00081 0.00082 -1.92094 D59 2.18098 -0.00003 0.00004 0.00053 0.00057 2.18155 D60 0.06505 -0.00001 0.00006 0.00104 0.00110 0.06615 D61 0.73740 0.00002 -0.00032 -0.00197 -0.00229 0.73510 D62 -1.44305 -0.00003 -0.00030 -0.00225 -0.00254 -1.44560 D63 2.72421 -0.00001 -0.00028 -0.00174 -0.00202 2.72219 D64 -1.02164 0.00007 0.00007 -0.00047 -0.00041 -1.02204 D65 -2.94848 -0.00006 0.00001 -0.00090 -0.00089 -2.94936 D66 0.95271 -0.00002 0.00010 -0.00043 -0.00033 0.95239 D67 1.16168 0.00003 0.00003 -0.00073 -0.00070 1.16098 D68 -0.76516 -0.00010 -0.00002 -0.00115 -0.00118 -0.76633 D69 3.13603 -0.00006 0.00007 -0.00068 -0.00062 3.13541 D70 -3.02042 0.00008 0.00004 -0.00046 -0.00043 -3.02085 D71 1.33592 -0.00006 -0.00002 -0.00089 -0.00091 1.33502 D72 -1.04607 -0.00001 0.00007 -0.00042 -0.00035 -1.04642 D73 -1.00113 0.00005 0.00066 0.00647 0.00713 -0.99400 D74 1.15102 0.00002 0.00059 0.00594 0.00654 1.15755 D75 3.14140 0.00005 0.00061 0.00662 0.00723 -3.13455 D76 3.13646 0.00000 0.00065 0.00584 0.00649 -3.14024 D77 -0.99458 -0.00003 0.00059 0.00532 0.00590 -0.98868 D78 0.99580 0.00000 0.00060 0.00600 0.00660 1.00240 D79 1.08075 0.00001 0.00064 0.00564 0.00627 1.08702 D80 -3.05029 -0.00003 0.00057 0.00511 0.00568 -3.04461 D81 -1.05991 0.00001 0.00059 0.00579 0.00638 -1.05353 D82 -0.53131 0.00004 0.00022 0.00459 0.00481 -0.52650 D83 2.65727 0.00004 0.00020 0.00370 0.00390 2.66117 D84 -2.68499 0.00001 0.00032 0.00496 0.00528 -2.67971 D85 0.50359 0.00001 0.00030 0.00407 0.00437 0.50795 D86 1.59305 0.00000 0.00028 0.00444 0.00472 1.59777 D87 -1.50156 -0.00001 0.00026 0.00355 0.00381 -1.49775 D88 -3.09000 0.00000 0.00000 -0.00045 -0.00046 -3.09046 D89 0.08462 0.00001 0.00002 0.00011 0.00014 0.08475 D90 0.00504 0.00000 0.00001 0.00044 0.00045 0.00550 D91 -3.10352 0.00001 0.00004 0.00101 0.00105 -3.10248 D92 3.08857 0.00000 0.00000 0.00022 0.00022 3.08879 D93 -0.05196 0.00000 0.00000 0.00039 0.00039 -0.05157 D94 -0.00863 -0.00001 -0.00002 -0.00062 -0.00064 -0.00927 D95 3.13403 -0.00001 -0.00002 -0.00046 -0.00048 3.13356 D96 0.00204 0.00000 0.00000 0.00001 0.00001 0.00204 D97 -3.13339 0.00000 0.00000 0.00007 0.00007 -3.13332 D98 3.11099 -0.00001 -0.00003 -0.00055 -0.00058 3.11041 D99 -0.02444 -0.00001 -0.00003 -0.00049 -0.00051 -0.02495 D100 0.00511 0.00000 0.00002 0.00035 0.00037 0.00547 D101 -3.14090 0.00000 0.00000 0.00019 0.00019 -3.14071 D102 -3.13756 0.00000 0.00001 0.00019 0.00020 -3.13736 D103 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D104 -0.00570 0.00000 -0.00001 -0.00029 -0.00030 -0.00600 D105 -3.14034 0.00000 0.00000 -0.00004 -0.00003 -3.14038 D106 3.12968 -0.00001 -0.00001 -0.00036 -0.00036 3.12932 D107 -0.00496 0.00000 0.00000 -0.00010 -0.00010 -0.00506 D108 0.00217 0.00000 0.00000 0.00012 0.00011 0.00229 D109 3.13682 0.00000 -0.00001 -0.00014 -0.00015 3.13666 D110 -3.13498 0.00000 0.00001 0.00027 0.00029 -3.13470 D111 -0.00034 0.00000 0.00001 0.00002 0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.039748 0.001800 NO RMS Displacement 0.009584 0.001200 NO Predicted change in Energy=-8.001506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555537 -3.550335 -1.612164 2 6 0 0.661785 -3.134058 -0.815530 3 8 0 1.781104 -3.439637 -1.181752 4 7 0 0.403752 -2.461540 0.311334 5 6 0 1.429155 -1.768775 1.076576 6 6 0 2.149107 -2.702926 2.058895 7 8 0 2.089357 -2.548667 3.253148 8 6 0 0.790394 -0.602318 1.831024 9 8 0 0.187137 0.282247 0.921883 10 1 0 -0.533121 -2.096977 0.418475 11 7 0 2.879177 -3.677370 1.485596 12 6 0 3.539122 -4.683114 2.278900 13 1 0 2.796102 -3.796841 0.497167 14 6 0 -0.571818 4.961334 0.905698 15 6 0 -1.420279 3.977356 0.124260 16 8 0 -2.539543 4.258471 -0.221191 17 7 0 -0.816848 2.798809 -0.135997 18 6 0 -1.548450 1.596668 -0.518798 19 15 0 -1.466694 0.386970 0.871295 20 8 0 -1.971317 -0.938229 0.408305 21 8 0 -1.950817 1.009604 2.113229 22 6 0 -1.045577 0.999477 -1.838824 23 6 0 -1.060616 1.899492 -3.063107 24 6 0 -1.986491 2.921684 -3.248728 25 6 0 -0.139153 1.664234 -4.080976 26 6 0 -1.990165 3.673126 -4.414254 27 6 0 -0.143171 2.410071 -5.247773 28 6 0 -1.073570 3.421503 -5.421275 29 1 0 0.045115 2.626068 0.332489 30 1 0 -0.731395 -4.608596 -1.444559 31 1 0 2.170201 -1.378772 0.386290 32 1 0 0.079634 -0.971610 2.557341 33 1 0 1.557694 -0.069975 2.375794 34 1 0 4.240103 -5.218581 1.650198 35 1 0 4.080092 -4.220348 3.092870 36 1 0 0.478541 4.896290 0.642966 37 1 0 -0.033338 0.639034 -1.691553 38 1 0 -2.690190 3.159272 -2.474619 39 1 0 0.591953 0.883390 -3.956979 40 1 0 -2.712315 4.462943 -4.528800 41 1 0 0.581754 2.203377 -6.016532 42 1 0 -1.079609 4.008191 -6.323710 43 1 0 -1.650258 0.121112 -2.041567 44 1 0 -2.588318 1.876473 -0.606054 45 1 0 2.838973 -5.396940 2.703830 46 1 0 -0.341224 -3.413442 -2.664451 47 1 0 -1.440102 -2.993446 -1.335722 48 1 0 -0.672704 4.739048 1.963545 49 1 0 -0.932635 5.963851 0.723505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513203 0.000000 3 O 2.378528 1.216706 0.000000 4 N 2.409471 1.337416 2.254568 0.000000 5 C 3.787120 2.456200 2.831200 1.454981 0.000000 6 C 4.637874 3.265015 3.343645 2.481633 1.534901 7 O 5.627616 4.351412 4.534004 3.391626 2.404489 8 C 4.728412 3.664764 4.255433 2.432213 1.528997 9 O 4.654207 3.861998 4.562721 2.819230 2.402754 10 H 2.497248 2.006515 3.117547 1.010998 2.095553 11 N 4.627041 3.241481 2.894310 2.997476 2.431583 12 C 5.761058 4.500460 4.075902 4.317088 3.793536 13 H 3.967811 2.591865 1.994138 2.746070 2.513426 14 C 8.876283 8.367781 8.970507 7.510263 7.023351 15 C 7.773614 7.469297 8.183294 6.694884 6.484150 16 O 8.176095 8.077822 8.879838 7.355618 7.332288 17 N 6.523725 6.151994 6.838213 5.418601 5.232369 18 C 5.354714 5.230005 6.073697 4.579221 4.768391 19 P 4.743432 4.446733 5.422740 3.453424 3.615981 20 O 3.593024 3.640420 4.781838 2.823266 3.563650 21 O 6.051314 5.707298 6.676816 4.565048 4.496471 22 C 4.581736 4.587845 5.303546 4.324624 4.720918 23 C 5.662240 5.775370 6.334127 5.705245 6.065651 24 C 6.827372 7.043140 7.676819 6.882325 7.237078 25 C 5.784474 5.859031 6.175952 6.050549 6.391047 26 C 7.879611 8.143795 8.675421 8.105316 8.453120 27 C 6.993865 7.143536 7.379325 7.411841 7.741599 28 C 7.961420 8.197543 8.555580 8.345985 8.684738 29 H 6.503108 5.905699 6.488402 5.100276 4.667320 30 H 1.085787 2.123886 2.783556 2.996926 4.369060 31 H 4.017356 2.607819 2.618648 2.073245 1.085240 32 H 4.943484 4.048622 4.792387 2.714681 2.156234 33 H 5.699339 4.513957 4.905168 3.363504 2.142525 34 H 6.035247 4.819690 4.151056 4.910338 4.486829 35 H 6.638924 5.304756 4.916020 4.934149 4.135592 36 H 8.803431 8.163778 8.632145 7.365679 6.746463 37 H 4.222536 3.935332 4.493067 3.717010 3.949553 38 H 7.093617 7.320813 8.075243 6.994821 7.339320 39 H 5.145173 5.100340 5.272999 5.426091 5.750787 40 H 8.796084 9.104249 9.687327 9.004734 9.349135 41 H 7.334650 7.452854 7.527093 7.863524 8.173631 42 H 8.922143 9.186088 9.491761 9.385179 9.717585 43 H 3.855169 4.176702 5.019209 4.052800 4.772554 44 H 5.881726 5.975991 6.905382 5.349060 5.679715 45 H 5.793138 4.716639 4.477485 4.502323 4.218901 46 H 1.082579 2.121931 2.589084 3.211915 4.453589 47 H 1.081204 2.169862 3.255604 2.528935 3.943556 48 H 9.028471 8.455171 9.099722 7.465723 6.896106 49 H 9.803943 9.363907 9.970956 8.540669 8.092973 6 7 8 9 10 6 C 0.000000 7 O 1.205656 0.000000 8 C 2.512087 2.738251 0.000000 9 O 3.748784 4.131261 1.404604 0.000000 10 H 3.201953 3.888031 2.445607 2.536316 0.000000 11 N 1.345814 2.240987 3.733401 4.821143 3.908985 12 C 2.429339 2.758050 4.940546 6.142646 5.170343 13 H 2.013516 3.106905 4.000877 4.860662 3.738911 14 C 8.214266 8.306172 5.802247 4.740267 7.075212 15 C 7.817256 8.043411 5.364096 4.107776 6.145822 16 O 8.697314 8.935037 6.239177 4.954973 6.695268 17 N 6.624464 6.966192 4.245004 2.908639 4.935246 18 C 6.229200 6.681693 3.978365 2.610656 3.943651 19 P 4.902231 5.190057 2.644658 1.657915 2.691951 20 O 4.776662 5.213033 3.124742 2.532242 1.846945 21 O 5.531293 5.503064 3.192517 2.553273 3.812204 22 C 6.253479 6.953080 4.405033 3.107331 3.866010 23 C 7.597334 8.342873 5.799811 4.478003 5.326484 24 C 8.769850 9.423995 6.777430 5.393077 6.383386 25 C 7.874404 8.746666 6.399458 5.200476 5.877668 26 C 9.984451 10.683738 8.063152 6.686783 7.666311 27 C 9.207859 10.091528 7.749542 6.534630 7.250649 28 C 10.190545 10.995119 8.500667 7.188877 8.052849 29 H 5.983764 6.283873 3.636416 2.420961 4.759086 30 H 4.919661 5.853922 5.394029 5.510362 3.133439 31 H 2.133409 3.097429 2.143363 2.641663 2.797285 32 H 2.743833 2.647686 1.081246 2.063599 2.493325 33 H 2.717099 2.682598 1.081163 2.028878 3.508752 34 H 3.296637 3.784652 5.765681 6.871396 5.834828 35 H 2.664653 2.604464 5.050199 6.335743 5.739584 36 H 7.908459 8.052028 5.634130 4.631641 7.069628 37 H 5.477009 6.254386 3.824662 2.646876 3.491097 38 H 8.850813 9.393186 6.693472 5.300236 6.375820 39 H 7.174756 8.124479 5.978937 4.932397 5.412298 40 H 10.880296 11.522910 8.852864 7.456205 8.500410 41 H 9.578148 10.525291 8.336641 7.210274 7.819546 42 H 11.213017 12.031248 9.552664 8.245357 9.112013 43 H 6.262919 7.010453 4.634338 3.490561 3.495671 44 H 7.107464 7.507060 4.847623 3.546731 4.589313 45 H 2.854745 2.996052 5.286480 6.516190 5.242482 46 H 5.386704 6.455504 5.421464 5.176782 3.357728 47 H 4.948762 5.806259 4.552020 4.298238 2.168750 48 H 7.959565 7.899547 5.539711 4.656980 7.009847 49 H 9.294806 9.380538 6.878227 5.794296 8.076485 11 12 13 14 15 11 N 0.000000 12 C 1.440964 0.000000 13 H 0.999083 2.124178 0.000000 14 C 9.320561 10.573594 9.392305 0.000000 15 C 8.884446 10.209891 8.851839 1.516160 0.000000 16 O 9.759775 11.097412 9.688818 2.373992 1.204622 17 N 7.630927 8.988068 7.546979 2.412816 1.349384 18 C 7.171956 8.552553 6.999804 3.782059 2.469338 19 P 5.981874 7.262596 5.984620 4.661200 3.667572 20 O 5.673688 6.920132 5.559482 6.083653 4.954523 21 O 6.759474 7.910367 6.945992 4.356138 3.611789 22 C 6.951860 8.382538 6.574193 4.842846 3.586344 23 C 8.204515 9.644964 7.745840 5.036388 3.821803 24 C 9.467632 10.905045 9.057787 4.839496 3.579398 25 C 8.284309 9.709096 7.707039 5.993745 4.967477 26 C 10.608888 12.049816 10.140553 5.654473 4.584259 27 C 9.567120 10.978313 8.953738 6.675169 5.739872 28 C 10.664102 12.093569 10.104791 6.530958 5.584097 29 H 7.006775 8.331911 6.989192 2.482467 2.004175 30 H 4.742280 5.666305 4.107612 9.855594 8.755246 31 H 2.644745 4.046553 2.500220 6.927149 6.453550 32 H 4.038219 5.081421 4.427803 6.192911 5.715058 33 H 3.943611 5.021603 4.353438 5.657744 5.506234 34 H 2.062654 1.083219 2.331516 11.284482 10.905671 35 H 2.078545 1.081364 2.926715 10.522703 10.308690 36 H 8.943194 10.188641 8.997936 1.084673 2.172329 37 H 6.099866 7.540042 5.698527 5.071287 4.045390 38 H 9.666479 11.086175 9.344431 4.377381 3.006011 39 H 7.460131 8.863292 6.826584 6.452101 5.502564 40 H 11.562977 13.002907 11.127760 5.862071 4.853464 41 H 9.805267 11.179622 9.128757 7.540180 6.698094 42 H 11.650111 13.071968 11.066346 7.309628 6.457036 43 H 6.883685 8.287140 6.447142 5.768634 4.428805 44 H 8.069304 9.428502 7.899086 3.983469 2.512247 45 H 2.107755 1.086427 2.726081 11.052629 10.614746 46 H 5.259613 6.411386 4.470530 9.106920 7.972776 47 H 5.204206 6.380685 4.685120 8.310018 7.122080 48 H 9.147698 10.325505 9.329752 1.085647 2.126503 49 H 10.395376 11.652198 10.451115 1.080937 2.131444 16 17 18 19 20 16 O 0.000000 17 N 2.259547 0.000000 18 C 2.855876 1.458397 0.000000 19 P 4.163297 2.693307 1.844562 0.000000 20 O 5.265438 3.948989 2.732039 1.491696 0.000000 21 O 4.043668 3.089685 2.726556 1.471206 2.588676 22 C 3.933155 2.487877 1.533619 2.810204 3.108261 23 C 3.978503 3.071835 2.608293 4.234636 4.575231 24 C 3.355420 3.327501 3.065953 4.865137 5.317241 25 C 5.233534 4.160456 3.831423 5.283820 5.503025 26 C 4.269217 4.521569 4.436369 6.245788 6.672482 27 C 5.867342 5.170611 4.999965 6.579335 6.822349 28 C 5.467217 5.328022 5.252601 6.997097 7.334658 29 H 3.106728 0.996141 2.079376 2.754893 4.095846 30 H 9.131862 7.522585 6.326920 5.555135 4.294427 31 H 7.370836 5.162114 4.847762 4.071864 4.164941 32 H 6.475653 4.719514 4.325430 2.660756 2.970837 33 H 6.501317 4.491933 4.561194 3.408700 4.132650 34 H 11.801703 9.645816 9.201060 8.037190 7.644962 35 H 11.255796 9.147358 8.863538 7.545171 7.389096 36 H 3.203501 2.585390 4.043006 4.916303 6.332336 37 H 4.641481 2.774576 2.141958 2.947242 3.263882 38 H 2.511746 3.018029 2.751460 4.514170 5.061377 39 H 5.929042 4.500384 4.112320 5.272256 5.379995 40 H 4.315918 5.065458 5.064606 6.879401 7.355049 41 H 6.895787 6.073822 5.927136 7.411992 7.593838 42 H 6.279711 6.310265 6.303353 8.064190 8.401323 43 H 4.606770 3.390550 2.122841 2.930723 2.688336 44 H 2.413381 2.051771 1.080384 2.378911 3.054859 45 H 11.432897 9.412754 8.862582 7.439796 6.948987 46 H 8.346278 6.723939 5.582331 5.311432 4.269158 47 H 7.418978 5.947941 4.663502 4.037183 2.747314 48 H 2.913609 2.862408 4.099209 4.556754 6.027988 49 H 2.526446 3.281713 4.582012 5.604343 6.986911 21 22 23 24 25 21 O 0.000000 22 C 4.054415 0.000000 23 C 5.327177 1.519580 0.000000 24 C 5.692794 2.562817 1.391609 0.000000 25 C 6.486821 2.508138 1.393018 2.384633 0.000000 26 C 7.050102 3.830599 2.415665 1.386769 2.751903 27 C 7.707999 3.798032 2.423874 2.766904 1.384812 28 C 7.959621 4.324459 2.806713 2.408984 2.399485 29 H 3.125337 2.924039 3.644259 4.127945 4.520814 30 H 6.760845 5.630687 6.714410 7.844451 6.830069 31 H 5.066502 4.576945 5.751829 6.998955 5.877879 32 H 2.871442 4.947479 6.413489 7.289517 7.145824 33 H 3.680228 5.067914 6.349488 7.290166 6.897583 34 H 8.793871 8.875580 10.048872 11.359307 9.969823 35 H 8.042634 8.822735 10.088378 11.314942 10.192860 36 H 4.813500 4.864912 5.008471 5.012059 5.757027 37 H 4.276730 1.084544 2.127255 3.383798 2.602225 38 H 5.120165 2.788135 2.142165 1.072793 3.365013 39 H 6.582479 2.679843 2.135990 3.362236 1.076851 40 H 7.524758 4.691438 3.383437 2.130935 3.828118 41 H 8.598373 4.642286 3.392999 3.843512 2.134656 42 H 8.996247 5.400715 3.883105 3.385032 3.377639 43 H 4.259352 1.085481 2.133977 3.068142 2.970498 44 H 2.924444 2.160762 2.893356 2.904891 4.256588 45 H 8.020891 8.754403 10.084755 11.310064 10.235380 46 H 6.706739 4.544406 5.376218 6.571309 5.275431 47 H 5.308531 4.043785 5.202760 6.240745 5.560834 48 H 3.945216 5.346161 5.786258 5.674208 6.802602 49 H 5.245245 5.587781 5.556421 5.113123 6.496103 26 27 28 29 30 26 C 0.000000 27 C 2.387770 0.000000 28 C 1.384757 1.385185 0.000000 29 H 5.269750 5.587614 5.915232 0.000000 30 H 8.887661 8.004507 8.967376 7.490075 0.000000 31 H 8.116375 7.172844 8.203200 4.534052 4.712009 32 H 8.629066 8.509126 9.180830 4.230183 5.468148 33 H 8.526597 8.195264 8.939142 3.705623 6.358782 34 H 12.436087 11.179957 12.364946 8.992930 5.887732 35 H 12.470439 11.461446 12.547859 8.412738 6.624908 36 H 5.759003 6.424066 6.431101 2.331987 9.806353 37 H 4.521945 3.974334 4.768127 2.837465 5.299614 38 H 2.125151 3.839139 3.371203 3.955509 8.076984 39 H 3.828715 2.130097 3.370481 4.662134 6.182670 40 H 1.076306 3.366261 2.136960 5.882998 9.784141 41 H 3.367822 1.076675 2.139687 6.385665 8.308445 42 H 2.141822 2.142088 1.076396 6.890591 9.908399 43 H 4.285089 4.217867 4.758947 3.845157 4.854984 44 H 4.253015 5.273427 5.279008 2.894430 6.797601 45 H 12.500151 11.535623 12.613098 8.820292 5.529751 46 H 7.483332 6.373859 7.406272 6.753265 1.751788 47 H 7.363634 6.795894 7.614306 6.047126 1.767151 48 H 6.599107 7.596555 7.512136 2.764108 9.949727 49 H 5.723841 6.993480 6.651445 3.499955 10.794334 31 32 33 34 35 31 H 0.000000 32 H 3.041334 0.000000 33 H 2.458911 1.740852 0.000000 34 H 4.541595 6.014080 5.850637 0.000000 35 H 4.364380 5.181192 4.909408 1.761639 0.000000 36 H 6.504152 6.185161 5.369455 10.838564 10.103776 37 H 3.639307 4.545332 4.424635 7.983812 7.963957 38 H 7.238925 7.075078 7.211037 11.628907 11.458291 39 H 5.145117 6.792633 6.476540 9.054473 9.376333 40 H 9.062158 9.356428 9.298051 13.425649 13.402470 41 H 7.506735 9.156635 8.749384 11.280413 11.682628 42 H 9.198083 10.247699 9.963341 13.304730 13.527872 43 H 4.768652 5.033540 5.462650 8.765717 8.834457 44 H 5.850202 5.023606 5.465299 10.102366 9.763245 45 H 4.686568 5.217178 5.488701 1.762134 1.753880 46 H 4.444565 5.779860 6.339458 6.547005 7.303826 47 H 4.313558 4.642559 5.595428 6.792030 7.182636 48 H 6.928027 5.790529 5.317078 11.108025 10.204667 49 H 7.978435 7.244879 6.733413 12.355677 11.595656 36 37 38 39 40 36 H 0.000000 37 H 4.882236 0.000000 38 H 4.772570 3.744816 0.000000 39 H 6.105384 2.362805 4.260221 0.000000 40 H 6.092333 5.463439 2.433045 4.904933 0.000000 41 H 7.184103 4.640145 4.915740 2.446268 4.262614 42 H 7.193825 5.822609 4.257950 4.261445 2.468650 43 H 5.877144 1.733546 3.240278 3.045879 5.115251 44 H 4.481626 3.039323 2.268807 4.725360 4.700334 45 H 10.759617 8.000159 11.427892 9.426453 13.429260 46 H 8.981239 4.178981 6.982423 4.583035 8.434175 47 H 8.357292 3.911587 6.380888 5.101969 8.210482 48 H 1.758983 5.529796 5.124767 7.177608 6.810785 49 H 1.771325 5.915650 4.602462 7.074064 5.745145 41 42 43 44 45 41 H 0.000000 42 H 2.472213 0.000000 43 H 5.011791 5.811348 0.000000 44 H 6.279291 6.285858 2.453965 0.000000 45 H 11.785778 13.612797 8.551075 9.659884 0.000000 46 H 6.605829 8.307588 3.820292 6.104886 6.547241 47 H 7.280443 8.604237 3.200446 5.056375 6.356512 48 H 8.466695 8.329365 6.190465 4.297296 10.752587 49 H 7.865280 7.315014 6.503707 4.606047 12.133189 46 47 48 49 46 H 0.000000 47 H 1.774669 0.000000 48 H 9.380369 8.441891 0.000000 49 H 9.988075 9.204950 1.762217 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211868 2.662424 1.910581 2 6 0 -2.747248 1.995393 0.662294 3 8 0 -3.255602 2.652403 -0.226687 4 7 0 -2.654832 0.661302 0.643756 5 6 0 -2.882291 -0.135104 -0.552476 6 6 0 -4.368910 -0.454757 -0.761538 7 8 0 -4.793814 -1.582669 -0.731917 8 6 0 -2.073905 -1.429274 -0.455186 9 8 0 -0.707309 -1.131052 -0.327160 10 1 0 -2.048873 0.238212 1.333629 11 7 0 -5.149189 0.611423 -1.017737 12 6 0 -6.578069 0.478820 -1.148496 13 1 0 -4.738598 1.517649 -0.926433 14 6 0 3.272465 -3.328566 -1.669716 15 6 0 3.209076 -2.357133 -0.507373 16 8 0 4.037649 -2.378283 0.366774 17 7 0 2.169485 -1.497905 -0.549986 18 6 0 1.698503 -0.758891 0.615757 19 15 0 0.053908 -1.428302 1.115364 20 8 0 -0.565271 -0.523745 2.127071 21 8 0 0.141830 -2.881670 1.326171 22 6 0 1.660367 0.755114 0.374261 23 6 0 2.956461 1.428235 -0.045465 24 6 0 4.213717 0.972403 0.339372 25 6 0 2.892443 2.591003 -0.809908 26 6 0 5.360706 1.661877 -0.024179 27 6 0 4.035777 3.284020 -1.170767 28 6 0 5.280601 2.821511 -0.776764 29 1 0 1.469158 -1.678821 -1.234901 30 1 0 -3.052547 2.953426 2.533084 31 1 0 -2.540488 0.430327 -1.413408 32 1 0 -2.428637 -2.030131 0.370786 33 1 0 -2.219877 -2.006948 -1.357349 34 1 0 -6.975955 1.393675 -1.570505 35 1 0 -6.817406 -0.344792 -1.807077 36 1 0 2.930797 -2.881484 -2.597022 37 1 0 0.906453 0.966404 -0.376209 38 1 0 4.309591 0.061543 0.897967 39 1 0 1.931084 2.959094 -1.125987 40 1 0 6.321052 1.283102 0.280288 41 1 0 3.953186 4.180261 -1.761664 42 1 0 6.173767 3.352622 -1.057482 43 1 0 1.307299 1.214986 1.291938 44 1 0 2.371461 -0.992036 1.428161 45 1 0 -7.063597 0.297415 -0.193678 46 1 0 -1.687425 3.564057 1.620760 47 1 0 -1.556460 2.014649 2.476116 48 1 0 2.633449 -4.176944 -1.444898 49 1 0 4.288885 -3.677817 -1.785207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2866429 0.1062311 0.0877771 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2655.0116512038 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74075445 A.U. after 11 cycles Convg = 0.3658D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007540 -0.000022268 0.000031817 2 6 0.000149715 -0.000335047 -0.000072407 3 8 -0.000085098 0.000182568 0.000093556 4 7 -0.000112215 0.000009412 0.000144821 5 6 0.000122349 0.000159218 0.000032520 6 6 -0.000495918 -0.000371467 -0.000192833 7 8 0.000111825 0.000067823 0.000122080 8 6 -0.000001195 0.000106240 -0.000075422 9 8 0.000054561 -0.000134813 0.000090166 10 1 0.000109153 -0.000033243 -0.000059167 11 7 0.000275471 0.000354252 0.000079967 12 6 0.000102105 -0.000083902 -0.000057226 13 1 -0.000013411 -0.000035327 0.000010433 14 6 0.000100081 -0.000017106 -0.000068756 15 6 0.000116457 -0.000161463 0.000324644 16 8 -0.000060239 0.000109368 -0.000067383 17 7 -0.000464171 -0.000587080 -0.000065645 18 6 0.000404250 0.000716226 0.000088378 19 15 -0.000282856 -0.000308879 0.000036683 20 8 0.000104917 0.000259736 0.000011617 21 8 0.000091594 0.000083357 0.000002714 22 6 -0.000029432 0.000067521 -0.000009540 23 6 -0.000016707 0.000025749 -0.000040122 24 6 0.000035304 -0.000039617 -0.000036222 25 6 -0.000079235 0.000038801 -0.000065825 26 6 0.000106607 -0.000079138 -0.000066889 27 6 -0.000029437 -0.000017632 0.000091915 28 6 -0.000042841 -0.000000686 0.000097380 29 1 0.000017330 0.000043517 -0.000042583 30 1 -0.000006607 0.000023232 -0.000006491 31 1 -0.000040454 -0.000021532 -0.000057982 32 1 -0.000003829 0.000014555 -0.000030832 33 1 0.000035877 -0.000000592 0.000017193 34 1 -0.000087441 0.000004545 -0.000042200 35 1 0.000092741 0.000014120 -0.000040883 36 1 -0.000006286 0.000023208 0.000009683 37 1 0.000076892 -0.000033965 -0.000062363 38 1 -0.000073424 -0.000017762 -0.000009562 39 1 0.000065467 -0.000069958 0.000010552 40 1 -0.000063882 0.000064330 -0.000003761 41 1 0.000060591 -0.000015824 -0.000064072 42 1 0.000000544 0.000040279 -0.000078787 43 1 0.000020620 -0.000043393 0.000026473 44 1 -0.000031788 -0.000066249 0.000011131 45 1 -0.000151657 0.000001167 0.000095083 46 1 0.000042639 0.000012676 -0.000131304 47 1 -0.000054464 0.000063044 0.000048484 48 1 -0.000037020 -0.000077306 0.000020175 49 1 -0.000035025 0.000089307 -0.000049207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716226 RMS 0.000141679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000645121 RMS 0.000090270 Search for a local minimum. Step number 24 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 Trust test= 8.53D-01 RLast= 5.77D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00056 0.00323 0.00341 0.00361 0.00454 Eigenvalues --- 0.00629 0.00662 0.01007 0.01159 0.01422 Eigenvalues --- 0.01495 0.01731 0.01913 0.01970 0.01991 Eigenvalues --- 0.02000 0.02040 0.02053 0.02149 0.02160 Eigenvalues --- 0.02380 0.02486 0.02733 0.03220 0.03435 Eigenvalues --- 0.03624 0.03761 0.04329 0.04569 0.04730 Eigenvalues --- 0.04893 0.05287 0.05356 0.05423 0.05532 Eigenvalues --- 0.05892 0.05965 0.06951 0.07099 0.07174 Eigenvalues --- 0.07370 0.07426 0.07483 0.07708 0.07897 Eigenvalues --- 0.08010 0.09755 0.10077 0.11443 0.12686 Eigenvalues --- 0.13662 0.14915 0.15155 0.15556 0.15710 Eigenvalues --- 0.15887 0.15933 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16023 0.16047 Eigenvalues --- 0.16409 0.16469 0.16632 0.17074 0.17369 Eigenvalues --- 0.18902 0.19239 0.19609 0.20572 0.21885 Eigenvalues --- 0.22001 0.22038 0.22315 0.22728 0.23539 Eigenvalues --- 0.23684 0.24434 0.24763 0.24937 0.25099 Eigenvalues --- 0.25560 0.25776 0.26097 0.27155 0.27778 Eigenvalues --- 0.28997 0.29209 0.29420 0.29841 0.30083 Eigenvalues --- 0.32013 0.32677 0.32746 0.33654 0.33907 Eigenvalues --- 0.34808 0.34854 0.34917 0.34930 0.35312 Eigenvalues --- 0.37250 0.39265 0.39753 0.40793 0.41267 Eigenvalues --- 0.42689 0.43133 0.44751 0.45947 0.46439 Eigenvalues --- 0.46943 0.48890 0.49995 0.50043 0.50055 Eigenvalues --- 0.50057 0.50063 0.50067 0.50087 0.50139 Eigenvalues --- 0.50365 0.50600 0.51796 0.53338 0.55903 Eigenvalues --- 0.56272 0.57400 0.59017 0.59418 0.65144 Eigenvalues --- 0.75043 0.84032 0.87511 0.89178 0.92043 Eigenvalues --- 1.348451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68762230D-05. Quartic linear search produced a step of -0.12702. Iteration 1 RMS(Cart)= 0.01349766 RMS(Int)= 0.00012017 Iteration 2 RMS(Cart)= 0.00013004 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85954 0.00002 -0.00002 0.00019 0.00017 2.85971 R2 2.05184 -0.00002 -0.00001 0.00018 0.00017 2.05201 R3 2.04578 0.00014 0.00002 -0.00045 -0.00043 2.04535 R4 2.04318 0.00009 0.00000 -0.00002 -0.00002 2.04316 R5 2.29924 -0.00015 -0.00002 0.00015 0.00013 2.29937 R6 2.52735 0.00008 0.00004 -0.00053 -0.00049 2.52686 R7 2.74952 -0.00001 0.00001 -0.00025 -0.00024 2.74928 R8 1.91051 -0.00012 0.00001 -0.00013 -0.00012 1.91039 R9 2.90054 -0.00006 0.00003 -0.00044 -0.00042 2.90013 R10 2.88938 -0.00001 -0.00006 0.00051 0.00045 2.88983 R11 2.05081 0.00000 0.00000 0.00005 0.00006 2.05086 R12 2.27836 0.00012 -0.00003 0.00029 0.00026 2.27862 R13 2.54322 -0.00009 0.00003 -0.00036 -0.00034 2.54288 R14 2.65432 -0.00013 -0.00004 0.00024 0.00020 2.65451 R15 2.04326 -0.00002 0.00001 -0.00005 -0.00005 2.04321 R16 2.04310 0.00003 0.00001 -0.00009 -0.00008 2.04302 R17 3.13301 0.00005 0.00014 -0.00150 -0.00136 3.13164 R18 2.72303 0.00000 -0.00001 0.00008 0.00008 2.72310 R19 1.88799 0.00000 0.00008 -0.00067 -0.00059 1.88740 R20 2.04699 -0.00003 -0.00001 0.00004 0.00003 2.04701 R21 2.04348 0.00002 -0.00001 0.00037 0.00035 2.04384 R22 2.05305 0.00013 0.00001 -0.00033 -0.00032 2.05273 R23 2.86513 -0.00002 -0.00002 0.00019 0.00017 2.86529 R24 2.04973 -0.00001 0.00000 0.00002 0.00002 2.04976 R25 2.05158 0.00004 0.00001 -0.00026 -0.00025 2.05133 R26 2.04267 0.00010 0.00000 -0.00005 -0.00006 2.04262 R27 2.27641 0.00010 0.00002 -0.00016 -0.00014 2.27626 R28 2.54997 -0.00003 -0.00006 0.00067 0.00061 2.55057 R29 2.75597 -0.00065 0.00007 -0.00022 -0.00015 2.75582 R30 1.88243 -0.00001 0.00000 0.00005 0.00005 1.88248 R31 3.48572 0.00003 0.00001 -0.00014 -0.00013 3.48558 R32 2.89812 0.00022 0.00006 -0.00022 -0.00016 2.89796 R33 2.04163 0.00001 0.00000 0.00003 0.00003 2.04166 R34 2.81890 -0.00027 -0.00001 0.00008 0.00007 2.81896 R35 2.78018 0.00001 0.00001 0.00000 0.00001 2.78018 R36 2.87159 0.00009 0.00001 0.00004 0.00005 2.87164 R37 2.04949 0.00007 -0.00001 -0.00003 -0.00004 2.04945 R38 2.05126 0.00002 0.00002 -0.00009 -0.00007 2.05119 R39 2.62976 0.00000 0.00002 -0.00015 -0.00013 2.62962 R40 2.63242 0.00004 -0.00001 0.00011 0.00010 2.63253 R41 2.62061 0.00005 -0.00001 0.00015 0.00014 2.62076 R42 2.02729 0.00004 -0.00002 0.00003 0.00001 2.02730 R43 2.61692 -0.00003 0.00001 -0.00006 -0.00006 2.61686 R44 2.03495 0.00010 -0.00001 0.00000 -0.00001 2.03495 R45 2.61681 -0.00004 0.00001 -0.00007 -0.00007 2.61674 R46 2.03392 0.00009 0.00000 -0.00003 -0.00003 2.03389 R47 2.61762 0.00002 -0.00001 0.00011 0.00010 2.61772 R48 2.03462 0.00009 -0.00001 -0.00002 -0.00002 2.03460 R49 2.03409 0.00009 0.00000 -0.00003 -0.00003 2.03406 A1 1.89352 0.00003 0.00003 -0.00058 -0.00054 1.89298 A2 1.89408 -0.00001 -0.00006 0.00095 0.00089 1.89497 A3 1.96261 -0.00005 0.00007 -0.00076 -0.00069 1.96192 A4 1.88110 0.00000 -0.00005 0.00065 0.00061 1.88171 A5 1.90713 0.00001 0.00008 -0.00119 -0.00111 1.90602 A6 1.92341 0.00003 -0.00008 0.00097 0.00090 1.92431 A7 2.10892 0.00012 -0.00003 0.00079 0.00076 2.10968 A8 2.01163 0.00006 0.00006 -0.00039 -0.00034 2.01129 A9 2.16204 -0.00017 -0.00002 -0.00029 -0.00031 2.16173 A10 2.14909 -0.00027 -0.00017 0.00075 0.00058 2.14967 A11 2.03690 0.00010 0.00000 0.00003 0.00003 2.03692 A12 2.01048 0.00013 0.00001 0.00086 0.00086 2.01134 A13 1.95777 -0.00013 -0.00005 0.00035 0.00031 1.95808 A14 1.90533 0.00019 0.00005 0.00022 0.00027 1.90561 A15 1.89421 -0.00007 0.00002 -0.00047 -0.00044 1.89377 A16 1.92247 -0.00001 0.00001 -0.00014 -0.00014 1.92233 A17 1.88126 0.00005 0.00000 -0.00019 -0.00019 1.88107 A18 1.90177 -0.00003 -0.00003 0.00021 0.00018 1.90195 A19 2.13273 0.00010 0.00006 -0.00051 -0.00046 2.13227 A20 2.00699 -0.00014 -0.00017 0.00132 0.00115 2.00814 A21 2.14299 0.00003 0.00009 -0.00095 -0.00086 2.14214 A22 1.91823 0.00006 0.00001 -0.00036 -0.00035 1.91788 A23 1.92358 0.00002 0.00006 -0.00048 -0.00042 1.92316 A24 1.90474 -0.00006 -0.00008 0.00083 0.00075 1.90548 A25 1.94718 -0.00005 0.00002 -0.00026 -0.00024 1.94694 A26 1.89743 0.00001 -0.00003 0.00031 0.00028 1.89772 A27 1.87153 0.00001 0.00002 0.00001 0.00003 1.87156 A28 2.08054 0.00005 0.00003 -0.00044 -0.00041 2.08013 A29 2.11682 0.00012 0.00010 -0.00116 -0.00108 2.11574 A30 2.05208 -0.00006 -0.00021 0.00204 0.00182 2.05390 A31 2.09357 -0.00007 -0.00010 0.00144 0.00133 2.09490 A32 1.89850 -0.00007 -0.00003 -0.00026 -0.00029 1.89821 A33 1.92285 0.00004 -0.00021 0.00260 0.00239 1.92524 A34 1.95926 -0.00009 0.00007 -0.00091 -0.00084 1.95842 A35 1.90148 0.00002 0.00006 -0.00051 -0.00045 1.90103 A36 1.89574 0.00007 0.00005 -0.00014 -0.00009 1.89565 A37 1.88511 0.00004 0.00008 -0.00082 -0.00073 1.88438 A38 1.95859 0.00005 0.00010 -0.00139 -0.00129 1.95730 A39 1.89370 -0.00011 -0.00008 0.00101 0.00092 1.89462 A40 1.90524 -0.00002 0.00004 -0.00016 -0.00012 1.90511 A41 1.88991 0.00003 -0.00002 0.00014 0.00012 1.89003 A42 1.91562 -0.00001 0.00000 0.00004 0.00003 1.91565 A43 1.89981 0.00006 -0.00004 0.00044 0.00040 1.90021 A44 2.11333 -0.00006 -0.00006 0.00050 0.00044 2.11377 A45 1.99982 -0.00002 0.00003 -0.00039 -0.00037 1.99945 A46 2.17003 0.00008 0.00003 -0.00010 -0.00007 2.16996 A47 2.14865 0.00023 0.00009 -0.00079 -0.00071 2.14794 A48 2.03499 -0.00015 0.00004 -0.00139 -0.00136 2.03363 A49 1.99828 -0.00006 0.00005 -0.00096 -0.00092 1.99736 A50 1.89710 -0.00019 -0.00011 0.00009 -0.00002 1.89707 A51 1.96320 0.00022 0.00010 -0.00007 0.00003 1.96323 A52 1.86560 0.00003 0.00004 0.00013 0.00017 1.86577 A53 1.95924 -0.00006 -0.00002 -0.00033 -0.00035 1.95889 A54 1.84770 0.00000 0.00000 -0.00020 -0.00020 1.84750 A55 1.92510 -0.00001 -0.00002 0.00039 0.00037 1.92547 A56 1.67965 0.00002 -0.00010 0.00105 0.00094 1.68059 A57 1.86587 0.00002 -0.00002 -0.00024 -0.00026 1.86561 A58 1.90628 -0.00006 0.00004 -0.00076 -0.00072 1.90557 A59 1.91104 -0.00006 0.00004 0.00007 0.00010 1.91115 A60 1.92201 -0.00004 -0.00004 0.00066 0.00062 1.92263 A61 2.12547 0.00011 0.00005 -0.00048 -0.00043 2.12504 A62 2.04832 0.00047 0.00014 0.00009 0.00023 2.04855 A63 1.89502 -0.00011 -0.00003 -0.00011 -0.00014 1.89488 A64 1.86837 -0.00012 -0.00005 0.00044 0.00039 1.86876 A65 1.89176 -0.00015 0.00000 0.00009 0.00008 1.89184 A66 1.89998 -0.00016 -0.00004 -0.00047 -0.00051 1.89947 A67 1.85080 0.00004 -0.00004 -0.00003 -0.00008 1.85072 A68 2.15209 0.00017 0.00001 0.00021 0.00022 2.15230 A69 2.07388 -0.00014 -0.00002 -0.00015 -0.00017 2.07371 A70 2.05634 -0.00003 0.00000 -0.00007 -0.00006 2.05628 A71 2.10818 -0.00001 0.00000 -0.00001 -0.00001 2.10817 A72 2.09769 0.00003 -0.00001 0.00013 0.00013 2.09781 A73 2.07684 -0.00001 0.00001 -0.00012 -0.00011 2.07673 A74 2.12091 0.00003 0.00000 0.00008 0.00008 2.12099 A75 2.07994 -0.00001 0.00001 -0.00009 -0.00008 2.07986 A76 2.08234 -0.00002 0.00000 0.00000 0.00000 2.08234 A77 2.10712 0.00003 0.00000 0.00009 0.00009 2.10721 A78 2.08157 -0.00002 0.00001 -0.00015 -0.00014 2.08143 A79 2.09447 -0.00001 -0.00001 0.00006 0.00005 2.09452 A80 2.09526 0.00000 0.00000 0.00000 0.00000 2.09525 A81 2.09008 0.00000 0.00000 -0.00001 -0.00001 2.09007 A82 2.09784 0.00000 0.00000 0.00001 0.00001 2.09786 A83 2.07852 -0.00001 0.00001 -0.00010 -0.00009 2.07843 A84 2.10242 0.00001 -0.00001 0.00010 0.00009 2.10252 A85 2.10222 0.00000 0.00000 0.00000 0.00000 2.10222 D1 1.30759 0.00005 -0.00105 0.02030 0.01925 1.32684 D2 -1.79831 -0.00004 -0.00133 0.01720 0.01587 -1.78245 D3 -0.73177 0.00004 -0.00099 0.01933 0.01834 -0.71343 D4 2.44551 -0.00005 -0.00126 0.01622 0.01496 2.46047 D5 -2.86413 0.00005 -0.00089 0.01793 0.01704 -2.84710 D6 0.31314 -0.00004 -0.00117 0.01482 0.01366 0.32680 D7 -2.93731 0.00010 0.00035 -0.00092 -0.00057 -2.93789 D8 -0.25274 0.00005 -0.00004 0.00336 0.00332 -0.24942 D9 0.24119 0.00000 0.00007 -0.00416 -0.00409 0.23710 D10 2.92576 -0.00005 -0.00032 0.00012 -0.00020 2.92556 D11 -1.48872 0.00002 -0.00001 0.00308 0.00307 -1.48565 D12 2.65862 -0.00001 -0.00002 0.00287 0.00285 2.66147 D13 0.58791 -0.00004 -0.00002 0.00275 0.00273 0.59064 D14 2.10362 0.00007 0.00038 -0.00095 -0.00057 2.10305 D15 -0.03223 0.00004 0.00037 -0.00116 -0.00079 -0.03302 D16 -2.10294 0.00001 0.00037 -0.00127 -0.00091 -2.10385 D17 -2.02793 -0.00015 0.00001 -0.01176 -0.01175 -2.03968 D18 1.14600 -0.00006 0.00069 -0.00714 -0.00645 1.13955 D19 0.09817 0.00000 0.00005 -0.01133 -0.01129 0.08688 D20 -3.01110 0.00010 0.00072 -0.00671 -0.00599 -3.01709 D21 2.17104 -0.00002 0.00001 -0.01127 -0.01126 2.15978 D22 -0.93822 0.00008 0.00068 -0.00665 -0.00596 -0.94419 D23 -1.03285 0.00000 -0.00021 0.00292 0.00271 -1.03015 D24 1.12019 -0.00001 -0.00014 0.00203 0.00189 1.12207 D25 -3.11212 -0.00001 -0.00013 0.00225 0.00212 -3.11000 D26 3.09342 0.00004 -0.00019 0.00243 0.00223 3.09565 D27 -1.03673 0.00003 -0.00012 0.00153 0.00141 -1.03531 D28 1.01416 0.00003 -0.00011 0.00176 0.00165 1.01580 D29 1.03314 0.00000 -0.00018 0.00262 0.00244 1.03558 D30 -3.09701 0.00000 -0.00010 0.00172 0.00161 -3.09539 D31 -1.04612 -0.00001 -0.00010 0.00195 0.00185 -1.04428 D32 -3.06920 -0.00001 -0.00028 -0.00576 -0.00604 -3.07524 D33 -0.14506 -0.00012 -0.00134 0.00648 0.00514 -0.13991 D34 0.10494 0.00009 0.00040 -0.00111 -0.00072 0.10422 D35 3.02908 -0.00002 -0.00066 0.01112 0.01047 3.03955 D36 1.92379 0.00007 -0.00030 0.00280 0.00250 1.92629 D37 -0.21537 0.00003 -0.00040 0.00384 0.00344 -0.21192 D38 -2.27567 0.00004 -0.00041 0.00378 0.00337 -2.27229 D39 -3.09651 0.00000 0.00044 -0.00704 -0.00660 -3.10311 D40 -1.13150 -0.00006 0.00044 -0.00664 -0.00620 -1.13770 D41 1.19931 0.00005 0.00052 -0.00800 -0.00749 1.19182 D42 -2.91852 -0.00014 0.00159 -0.02640 -0.02481 -2.94333 D43 -0.83536 -0.00014 0.00151 -0.02563 -0.02412 -0.85948 D44 1.26624 -0.00013 0.00151 -0.02548 -0.02397 1.24227 D45 0.44562 -0.00004 0.00268 -0.03899 -0.03631 0.40931 D46 2.52878 -0.00003 0.00260 -0.03822 -0.03562 2.49316 D47 -1.65280 -0.00002 0.00260 -0.03807 -0.03547 -1.68827 D48 -2.52986 0.00002 -0.00084 0.01145 0.01060 -2.51926 D49 0.61120 -0.00003 -0.00072 0.01166 0.01094 0.62214 D50 1.66579 0.00003 -0.00083 0.01147 0.01064 1.67643 D51 -1.47633 -0.00002 -0.00070 0.01168 0.01098 -1.46535 D52 -0.40223 0.00003 -0.00075 0.01046 0.00970 -0.39253 D53 2.73884 -0.00002 -0.00063 0.01067 0.01004 2.74887 D54 2.82450 0.00002 0.00006 -0.00282 -0.00276 2.82174 D55 0.17782 0.00002 -0.00035 0.00461 0.00426 0.18208 D56 -0.31764 -0.00004 0.00018 -0.00260 -0.00242 -0.32006 D57 -2.96432 -0.00003 -0.00022 0.00483 0.00460 -2.95971 D58 -1.92094 0.00007 -0.00010 0.00186 0.00175 -1.91918 D59 2.18155 0.00014 -0.00007 0.00227 0.00219 2.18374 D60 0.06615 0.00000 -0.00014 0.00173 0.00159 0.06774 D61 0.73510 0.00004 0.00029 -0.00554 -0.00525 0.72985 D62 -1.44560 0.00011 0.00032 -0.00513 -0.00481 -1.45041 D63 2.72219 -0.00003 0.00026 -0.00567 -0.00541 2.71678 D64 -1.02204 -0.00004 0.00005 0.00016 0.00021 -1.02183 D65 -2.94936 -0.00005 0.00011 -0.00004 0.00008 -2.94929 D66 0.95239 -0.00010 0.00004 -0.00002 0.00002 0.95240 D67 1.16098 0.00007 0.00009 -0.00009 0.00000 1.16098 D68 -0.76633 0.00005 0.00015 -0.00029 -0.00014 -0.76648 D69 3.13541 0.00000 0.00008 -0.00028 -0.00020 3.13521 D70 -3.02085 0.00002 0.00005 0.00007 0.00013 -3.02072 D71 1.33502 0.00000 0.00011 -0.00012 -0.00001 1.33501 D72 -1.04642 -0.00005 0.00004 -0.00011 -0.00007 -1.04649 D73 -0.99400 -0.00016 -0.00091 -0.00508 -0.00598 -0.99998 D74 1.15755 -0.00011 -0.00083 -0.00499 -0.00582 1.15173 D75 -3.13455 -0.00018 -0.00092 -0.00486 -0.00578 -3.14033 D76 -3.14024 -0.00003 -0.00082 -0.00489 -0.00571 3.13724 D77 -0.98868 0.00002 -0.00075 -0.00480 -0.00555 -0.99423 D78 1.00240 -0.00005 -0.00084 -0.00468 -0.00551 0.99688 D79 1.08702 0.00001 -0.00080 -0.00469 -0.00549 1.08153 D80 -3.04461 0.00007 -0.00072 -0.00460 -0.00533 -3.04994 D81 -1.05353 0.00000 -0.00081 -0.00448 -0.00529 -1.05882 D82 -0.52650 -0.00005 -0.00061 0.00104 0.00043 -0.52607 D83 2.66117 -0.00001 -0.00050 0.00133 0.00083 2.66200 D84 -2.67971 -0.00012 -0.00067 0.00105 0.00038 -2.67933 D85 0.50795 -0.00009 -0.00055 0.00134 0.00079 0.50874 D86 1.59777 0.00000 -0.00060 0.00130 0.00070 1.59847 D87 -1.49775 0.00004 -0.00048 0.00159 0.00110 -1.49665 D88 -3.09046 0.00002 0.00006 0.00021 0.00026 -3.09019 D89 0.08475 -0.00001 -0.00002 0.00006 0.00005 0.08480 D90 0.00550 -0.00002 -0.00006 -0.00008 -0.00014 0.00536 D91 -3.10248 -0.00005 -0.00013 -0.00022 -0.00036 -3.10283 D92 3.08879 0.00000 -0.00003 -0.00015 -0.00018 3.08861 D93 -0.05157 -0.00002 -0.00005 -0.00028 -0.00033 -0.05190 D94 -0.00927 0.00003 0.00008 0.00011 0.00019 -0.00908 D95 3.13356 0.00001 0.00006 -0.00002 0.00004 3.13360 D96 0.00204 0.00000 0.00000 0.00003 0.00003 0.00207 D97 -3.13332 0.00000 -0.00001 -0.00008 -0.00009 -3.13341 D98 3.11041 0.00003 0.00007 0.00017 0.00025 3.11066 D99 -0.02495 0.00002 0.00007 0.00007 0.00013 -0.02482 D100 0.00547 -0.00001 -0.00005 -0.00009 -0.00014 0.00534 D101 -3.14071 -0.00001 -0.00002 -0.00008 -0.00010 -3.14081 D102 -3.13736 0.00000 -0.00003 0.00004 0.00001 -3.13734 D103 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00030 D104 -0.00600 0.00001 0.00004 0.00000 0.00003 -0.00596 D105 -3.14038 0.00000 0.00000 -0.00008 -0.00007 -3.14045 D106 3.12932 0.00002 0.00005 0.00010 0.00015 3.12947 D107 -0.00506 0.00000 0.00001 0.00003 0.00004 -0.00501 D108 0.00229 -0.00001 -0.00001 0.00003 0.00002 0.00231 D109 3.13666 0.00001 0.00002 0.00011 0.00013 3.13679 D110 -3.13470 -0.00001 -0.00004 0.00002 -0.00002 -3.13471 D111 -0.00032 0.00000 0.00000 0.00009 0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.084601 0.001800 NO RMS Displacement 0.013486 0.001200 NO Predicted change in Energy=-8.655306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545450 -3.556695 -1.615493 2 6 0 0.669622 -3.140947 -0.814984 3 8 0 1.790307 -3.447476 -1.176434 4 7 0 0.408164 -2.463944 0.308091 5 6 0 1.431233 -1.771520 1.076517 6 6 0 2.146411 -2.704866 2.062737 7 8 0 2.091576 -2.541490 3.256151 8 6 0 0.791148 -0.603008 1.827135 9 8 0 0.189760 0.279237 0.914347 10 1 0 -0.529031 -2.099156 0.410961 11 7 0 2.871829 -3.685863 1.495154 12 6 0 3.531743 -4.685788 2.295876 13 1 0 2.793426 -3.808562 0.507055 14 6 0 -0.566959 4.957463 0.915289 15 6 0 -1.415388 3.977813 0.128229 16 8 0 -2.534367 4.260604 -0.216516 17 7 0 -0.811801 2.800171 -0.137375 18 6 0 -1.544421 1.599775 -0.523389 19 15 0 -1.463192 0.386104 0.863171 20 8 0 -1.968870 -0.937496 0.396658 21 8 0 -1.946329 1.004782 2.107467 22 6 0 -1.042052 1.005623 -1.844882 23 6 0 -1.063550 1.906134 -3.068737 24 6 0 -1.993617 2.924864 -3.251879 25 6 0 -0.143884 1.674372 -4.089108 26 6 0 -2.002986 3.676480 -4.417352 27 6 0 -0.153532 2.420362 -5.255739 28 6 0 -1.088083 3.428454 -5.426752 29 1 0 0.047764 2.624545 0.334486 30 1 0 -0.734128 -4.610182 -1.431945 31 1 0 2.175394 -1.383613 0.388357 32 1 0 0.078523 -0.970860 2.552318 33 1 0 1.556847 -0.069325 2.372764 34 1 0 4.210896 -5.245405 1.664234 35 1 0 4.096984 -4.217575 3.090253 36 1 0 0.481737 4.899806 0.644268 37 1 0 -0.028050 0.649276 -1.699960 38 1 0 -2.696433 3.159706 -2.476124 39 1 0 0.590379 0.896194 -3.967062 40 1 0 -2.728433 4.463537 -4.529877 41 1 0 0.570199 2.216412 -6.026335 42 1 0 -1.098586 4.015176 -6.329102 43 1 0 -1.643367 0.124922 -2.047296 44 1 0 -2.584174 1.880441 -0.609429 45 1 0 2.828591 -5.379021 2.748599 46 1 0 -0.321808 -3.438809 -2.667907 47 1 0 -1.426176 -2.986747 -1.353854 48 1 0 -0.659279 4.723620 1.971291 49 1 0 -0.933585 5.960072 0.745822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513295 0.000000 3 O 2.379172 1.216775 0.000000 4 N 2.409079 1.337157 2.254212 0.000000 5 C 3.786957 2.456248 2.830822 1.454854 0.000000 6 C 4.636929 3.263794 3.342232 2.481599 1.534681 7 O 5.631826 4.353784 4.534246 3.395724 2.404102 8 C 4.728895 3.665609 4.255672 2.432540 1.529234 9 O 4.653494 3.862449 4.563059 2.817852 2.402740 10 H 2.496239 2.006250 3.117230 1.010934 2.095936 11 N 4.622835 3.237806 2.892041 2.995305 2.432135 12 C 5.761698 4.500636 4.077126 4.317943 3.793670 13 H 3.964434 2.589216 1.992679 2.745371 2.515829 14 C 8.882354 8.373006 8.976358 7.509783 7.021252 15 C 7.782428 7.477544 8.192286 6.697307 6.485163 16 O 8.186763 8.087438 8.890373 7.358889 7.333788 17 N 6.531885 6.160410 6.847167 5.421960 5.234988 18 C 5.364683 5.240368 6.084540 4.584513 4.772824 19 P 4.746756 4.450301 5.426009 3.454397 3.616429 20 O 3.596538 3.644847 4.786025 2.826336 3.566302 21 O 6.052270 5.707099 6.676006 4.562176 4.492064 22 C 4.594995 4.602669 5.319696 4.333164 4.729084 23 C 5.676518 5.792782 6.355034 5.715461 6.077188 24 C 6.839997 7.058708 7.696250 6.890660 7.247112 25 C 5.800353 5.879540 6.201459 6.063479 6.406158 26 C 7.892632 8.160711 8.697319 8.114694 8.465055 27 C 7.009293 7.164219 7.406129 7.424833 7.757630 28 C 7.975741 8.216748 8.580719 8.357483 8.699379 29 H 6.508614 5.911759 6.495289 5.101304 4.667975 30 H 1.085875 2.123631 2.791047 2.989799 4.363390 31 H 4.017548 2.608371 2.618471 2.072838 1.085270 32 H 4.944344 4.049370 4.792434 2.715606 2.156124 33 H 5.699790 4.514839 4.905427 3.364008 2.143246 34 H 6.019234 4.807898 4.142607 4.902695 4.487740 35 H 6.643267 5.306299 4.911052 4.941967 4.140597 36 H 8.813288 8.174254 8.643173 7.371787 6.752406 37 H 4.238517 3.954202 4.512635 3.730239 3.962144 38 H 7.104749 7.334026 8.091655 7.001129 7.346828 39 H 5.162190 5.122537 5.300462 5.440649 5.767272 40 H 8.808131 9.120054 9.708178 9.013000 9.360044 41 H 7.350440 7.474581 7.555781 7.877623 8.191184 42 H 8.936291 9.205550 9.517713 9.396894 9.732884 43 H 3.866030 4.187412 5.030959 4.056952 4.775759 44 H 5.893302 5.986967 6.916956 5.354401 5.683549 45 H 5.809503 4.729614 4.496086 4.506908 4.214562 46 H 1.082352 2.122493 2.585651 3.215553 4.457994 47 H 1.081192 2.169453 3.254153 2.529859 3.943129 48 H 9.024501 8.448711 9.092605 7.454311 6.881694 49 H 9.813018 9.372029 9.980812 8.541425 8.091924 6 7 8 9 10 6 C 0.000000 7 O 1.205792 0.000000 8 C 2.511982 2.736952 0.000000 9 O 3.748621 4.130066 1.404709 0.000000 10 H 3.202069 3.893372 2.446810 2.535115 0.000000 11 N 1.345636 2.240423 3.734091 4.822121 3.906272 12 C 2.428487 2.755762 4.939602 6.142389 5.170441 13 H 2.014180 3.107345 4.003411 4.863648 3.737650 14 C 8.209160 8.293475 5.796099 4.739032 7.074719 15 C 7.815813 8.036417 5.360878 4.107791 6.147773 16 O 8.696117 8.929011 6.236208 4.954896 6.697883 17 N 6.625477 6.962683 4.243863 2.909356 4.938019 18 C 6.232193 6.682475 3.978957 2.611185 3.947926 19 P 4.901254 5.189752 2.643789 1.657193 2.693263 20 O 4.778594 5.218881 3.126635 2.531428 1.850080 21 O 5.523948 5.495470 3.187060 2.552023 3.810682 22 C 6.261271 6.958603 4.408177 3.107787 3.871907 23 C 7.609021 8.351071 5.805624 4.481355 5.332575 24 C 8.779456 9.429967 6.782122 5.396658 6.387659 25 C 7.891032 8.759201 6.408017 5.205025 5.885446 26 C 9.996531 10.691643 8.069375 6.691517 7.670926 27 C 9.225930 10.105085 7.758884 6.540047 7.257997 28 C 10.206469 11.006509 8.508999 7.194441 8.058901 29 H 5.982792 6.277038 3.632867 2.420098 4.759400 30 H 4.913303 5.851695 5.385676 5.501370 3.121477 31 H 2.133096 3.093856 2.143726 2.642816 2.797575 32 H 2.742741 2.648516 1.081221 2.063508 2.495513 33 H 2.718415 2.679161 1.081122 2.029139 3.509953 34 H 3.297763 3.786407 5.768281 6.874121 5.825503 35 H 2.673726 2.618864 5.058568 6.342105 5.750333 36 H 7.912916 8.049000 5.637010 4.637656 7.075419 37 H 5.489667 6.263931 3.831410 2.649334 3.501549 38 H 8.857065 9.396150 6.696213 5.303065 6.378755 39 H 7.193563 8.139168 5.988375 4.936526 5.421465 40 H 10.890945 11.529315 8.858269 7.460817 8.504010 41 H 9.598776 10.541193 8.347151 7.215985 7.827593 42 H 11.229957 12.043424 9.561533 8.251341 9.117998 43 H 6.265980 7.013280 4.633354 3.486474 3.497327 44 H 7.109427 7.507251 4.847387 3.546894 4.593691 45 H 2.843744 2.975296 5.273573 6.507211 5.243634 46 H 5.386072 6.459416 5.430086 5.188266 3.364080 47 H 4.951357 5.815924 4.551639 4.292160 2.169621 48 H 7.941201 7.874001 5.522454 4.646562 7.000133 49 H 9.289876 9.366424 6.871533 5.793288 8.076320 11 12 13 14 15 11 N 0.000000 12 C 1.441004 0.000000 13 H 0.998770 2.124739 0.000000 14 C 9.320332 10.568712 9.396917 0.000000 15 C 8.887106 10.209348 8.859191 1.516248 0.000000 16 O 9.762331 11.097195 9.696410 2.374297 1.204547 17 N 7.635634 8.990365 7.555680 2.412874 1.349706 18 C 7.177447 8.557102 7.009197 3.781441 2.469073 19 P 5.981030 7.261274 5.986722 4.658678 3.666443 20 O 5.673851 6.921956 5.561895 6.081519 4.953652 21 O 6.752164 7.901098 6.942253 4.352888 3.610844 22 C 6.963070 8.393904 6.589300 4.843687 3.586985 23 C 8.221115 9.661741 7.766615 5.042785 3.825734 24 C 9.482014 10.919213 9.076585 4.850990 3.587224 25 C 8.307264 9.732929 7.734021 6.000139 4.970764 26 C 10.626647 12.067650 10.162736 5.669229 4.593297 27 C 9.592358 11.004794 8.982975 6.685012 5.745002 28 C 10.686776 12.117041 10.131662 6.544534 5.591667 29 H 7.010260 8.332235 6.996665 2.481476 2.003669 30 H 4.735526 5.665689 4.104382 9.852781 8.755108 31 H 2.647711 4.047551 2.505281 6.928738 6.458040 32 H 4.036260 5.078502 4.427906 6.183973 5.709408 33 H 3.946989 5.021738 4.357969 5.648308 5.500132 34 H 2.062489 1.083233 2.326543 11.291029 10.912477 35 H 2.080400 1.081551 2.922236 10.519704 10.311364 36 H 8.952668 10.193820 9.011017 1.084684 2.171509 37 H 6.116492 7.556569 5.718738 5.068573 4.043037 38 H 9.676694 11.095672 9.359203 4.389564 3.015465 39 H 7.485724 8.890137 6.856083 6.455284 5.503716 40 H 11.579147 13.018866 11.148509 5.879266 4.863945 41 H 9.833979 11.210277 9.161236 7.549346 6.702518 42 H 11.674295 13.097212 11.094669 7.324734 6.465205 43 H 6.888979 8.293844 6.456171 5.769664 4.430537 44 H 8.073473 9.431893 7.907583 3.982711 2.511806 45 H 2.107079 1.086257 2.737170 11.033299 10.603210 46 H 5.252754 6.406555 4.463382 9.132183 8.001286 47 H 5.203696 6.386567 4.684379 8.306487 7.120518 48 H 9.133172 10.305677 9.320048 1.085516 2.127160 49 H 10.396477 11.648010 10.458194 1.080906 2.131409 16 17 18 19 20 16 O 0.000000 17 N 2.259726 0.000000 18 C 2.855551 1.458317 0.000000 19 P 4.162318 2.693162 1.844491 0.000000 20 O 5.264600 3.948943 2.732104 1.491731 0.000000 21 O 4.043151 3.090289 2.727078 1.471209 2.588401 22 C 3.933634 2.487769 1.533537 2.809753 3.107926 23 C 3.980200 3.074990 2.608427 4.234396 4.573271 24 C 3.360065 3.333522 3.066316 4.864184 5.313216 25 C 5.234498 4.162899 3.831634 5.284437 5.502230 26 C 4.274410 4.528249 4.436883 6.245148 6.668180 27 C 5.869295 5.174478 5.000306 6.579853 6.820575 28 C 5.470901 5.333721 5.253120 6.997123 7.331398 29 H 3.106073 0.996167 2.078739 2.751930 4.093754 30 H 9.132851 7.522983 6.328161 5.546347 4.284507 31 H 7.375968 5.167569 4.854782 4.073899 4.168215 32 H 6.470073 4.716757 4.324591 2.659221 2.973181 33 H 6.495436 4.488351 4.559766 3.406894 4.133933 34 H 11.806778 9.654252 9.206838 8.034356 7.639001 35 H 11.260065 9.152186 8.872735 7.554424 7.403308 36 H 3.201001 2.587021 4.044619 4.919774 6.335684 37 H 4.639388 2.771694 2.141763 2.949328 3.268093 38 H 2.518743 3.025037 2.752033 4.512720 5.056608 39 H 5.928734 4.500860 4.112333 5.273376 5.380914 40 H 4.322490 5.072902 5.065073 6.878318 7.349751 41 H 6.897176 6.077051 5.927417 7.412827 7.592684 42 H 6.283741 6.316325 6.303906 8.064235 8.397749 43 H 4.609718 3.390613 2.123034 2.927712 2.684697 44 H 2.412890 2.051839 1.080399 2.378696 3.054763 45 H 11.422592 9.406406 8.861870 7.430404 6.947979 46 H 8.377690 6.750448 5.610799 5.329280 4.284966 47 H 7.419280 5.945224 4.662600 4.036420 2.749225 48 H 2.918363 2.858216 4.094547 4.548435 6.020194 49 H 2.525230 3.283267 4.582161 5.600301 6.983565 21 22 23 24 25 21 O 0.000000 22 C 4.054476 0.000000 23 C 5.327741 1.519607 0.000000 24 C 5.693114 2.562929 1.391538 0.000000 25 C 6.488043 2.508084 1.393074 2.384574 0.000000 26 C 7.050847 3.830728 2.415662 1.386846 2.751806 27 C 7.709396 3.798012 2.423950 2.766928 1.384781 28 C 7.960856 4.324583 2.806829 2.409080 2.399500 29 H 3.121458 2.925449 3.651447 4.137565 4.528548 30 H 6.747199 5.639379 6.726811 7.853368 6.848688 31 H 5.064421 4.587784 5.767555 7.013911 5.897289 32 H 2.863752 4.949499 6.416984 7.291031 7.152291 33 H 3.673735 5.069352 6.354436 7.294352 6.905705 34 H 8.784800 8.887221 10.068034 11.376179 9.997419 35 H 8.047392 8.834424 10.102677 11.328393 10.209958 36 H 4.817434 4.866463 5.013620 5.020730 5.761916 37 H 4.278163 1.084521 2.127323 3.383816 2.602359 38 H 5.120123 2.788462 2.142182 1.072799 3.365032 39 H 6.583812 2.679637 2.135989 3.362146 1.076847 40 H 7.525225 4.691509 3.383353 2.130903 3.828003 41 H 8.599982 4.642188 3.393050 3.843522 2.134612 42 H 8.997601 5.400818 3.883202 3.385138 3.377630 43 H 4.257699 1.085442 2.133600 3.068121 2.969552 44 H 2.924919 2.160970 2.891567 2.902089 4.255073 45 H 7.997740 8.766164 10.102656 11.323159 10.263538 46 H 6.722259 4.577018 5.411032 6.605476 5.310000 47 H 5.308823 4.040752 5.197366 6.234712 5.554451 48 H 3.937614 5.341648 5.788225 5.683088 6.803822 49 H 5.237807 5.591965 5.567959 5.130084 6.509024 26 27 28 29 30 26 C 0.000000 27 C 2.387720 0.000000 28 C 1.384721 1.385237 0.000000 29 H 5.281298 5.597573 5.926911 0.000000 30 H 8.898956 8.024153 8.983508 7.488185 0.000000 31 H 8.133771 7.193743 8.223245 4.538176 4.710580 32 H 8.631729 8.515866 9.185885 4.224531 5.457053 33 H 8.532827 8.204754 8.947769 3.699844 6.351674 34 H 12.457851 11.211522 12.393429 9.002001 5.868824 35 H 12.485587 11.479750 12.565271 8.414574 6.629032 36 H 5.769781 6.431274 6.441001 2.336902 9.809631 37 H 4.522008 3.974425 4.768278 2.836619 5.313405 38 H 2.125157 3.839171 3.371234 3.964409 8.081591 39 H 3.828615 2.130065 3.370500 4.667434 6.204943 40 H 1.076287 3.366238 2.136944 5.895014 9.793202 41 H 3.367775 1.076662 2.139730 6.395276 8.331391 42 H 2.141832 2.142118 1.076378 6.902997 9.925309 43 H 4.284863 4.216960 4.758401 3.844597 4.860719 44 H 4.250154 5.271407 5.276479 2.893400 6.799073 45 H 12.517871 11.566886 12.639158 8.810109 5.546263 46 H 7.517596 6.407423 7.440275 6.776076 1.752062 47 H 7.356379 6.788310 7.606418 6.042317 1.766514 48 H 6.611869 7.602022 7.522790 2.754116 9.935164 49 H 5.746022 7.011188 6.673352 3.501140 10.794106 31 32 33 34 35 31 H 0.000000 32 H 3.041374 0.000000 33 H 2.459233 1.740817 0.000000 34 H 4.548029 6.011401 5.859847 0.000000 35 H 4.361662 5.194089 4.916815 1.761517 0.000000 36 H 6.512705 6.186110 5.369900 10.856900 10.108388 37 H 3.653610 4.551710 4.428924 8.002108 7.977987 38 H 7.251324 7.074403 7.213095 11.640432 11.469932 39 H 5.165217 6.800750 6.485344 9.085091 9.394286 40 H 9.078861 9.357839 9.303597 13.445626 13.416945 41 H 7.528951 9.164809 8.760304 11.317165 11.702417 42 H 9.219009 10.253085 9.972810 13.335755 13.546084 43 H 4.773994 5.032107 5.460407 8.768596 8.843265 44 H 5.856886 5.021605 5.462885 10.105454 9.772989 45 H 4.686224 5.199354 5.472793 1.761950 1.753426 46 H 4.449785 5.788072 6.347529 6.525077 7.299904 47 H 4.310063 4.646084 5.594413 6.781369 7.195159 48 H 6.916600 5.771399 5.295726 11.099295 10.189166 49 H 7.982684 7.233644 6.723304 12.364137 11.592562 36 37 38 39 40 36 H 0.000000 37 H 4.880809 0.000000 38 H 4.781794 3.744991 0.000000 39 H 6.107788 2.362874 4.260225 0.000000 40 H 6.104694 5.463432 2.432879 4.904815 0.000000 41 H 7.190644 4.640187 4.915759 2.446219 4.262620 42 H 7.204712 5.822739 4.257979 4.261441 2.468732 43 H 5.878784 1.733447 3.240795 3.044665 5.115091 44 H 4.481979 3.039539 2.265761 4.724429 4.697139 45 H 10.751290 8.018132 11.433874 9.459811 13.443686 46 H 9.008257 4.211371 7.015414 4.616508 8.467931 47 H 8.356455 3.910908 6.375886 5.096331 8.203032 48 H 1.758962 5.520582 5.135691 7.174599 6.827461 49 H 1.771330 5.916621 4.618508 7.083544 5.770103 41 42 43 44 45 41 H 0.000000 42 H 2.472259 0.000000 43 H 5.010684 5.810741 0.000000 44 H 6.277405 6.283210 2.456507 0.000000 45 H 11.823299 13.641052 8.561099 9.657855 0.000000 46 H 6.637488 8.340841 3.851215 6.135964 6.559571 47 H 7.272583 8.595774 3.195390 5.058127 6.376217 48 H 8.471111 8.342146 6.185912 4.295231 10.716007 49 H 7.882795 7.339236 6.508016 4.604838 12.113633 46 47 48 49 46 H 0.000000 47 H 1.775028 0.000000 48 H 9.394748 8.431754 0.000000 49 H 10.018322 9.203089 1.762337 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216983 2.676592 1.896967 2 6 0 -2.754444 2.002852 0.653073 3 8 0 -3.265755 2.654216 -0.238458 4 7 0 -2.656654 0.669344 0.639467 5 6 0 -2.885807 -0.133411 -0.552034 6 6 0 -4.372089 -0.456844 -0.755995 7 8 0 -4.792493 -1.586707 -0.731433 8 6 0 -2.074721 -1.425869 -0.450803 9 8 0 -0.708644 -1.124049 -0.324529 10 1 0 -2.048738 0.251284 1.330590 11 7 0 -5.157360 0.606428 -1.008065 12 6 0 -6.585344 0.465732 -1.140579 13 1 0 -4.750416 1.514488 -0.922248 14 6 0 3.259175 -3.343664 -1.661745 15 6 0 3.202853 -2.365740 -0.504376 16 8 0 4.032304 -2.386445 0.368845 17 7 0 2.167307 -1.501304 -0.550216 18 6 0 1.700403 -0.756537 0.613403 19 15 0 0.053953 -1.418080 1.117096 20 8 0 -0.560943 -0.507749 2.126284 21 8 0 0.135836 -2.871043 1.333087 22 6 0 1.667026 0.756632 0.366540 23 6 0 2.966505 1.425507 -0.049593 24 6 0 4.221088 0.968204 0.341907 25 6 0 2.908246 2.586401 -0.817437 26 6 0 5.371104 1.654352 -0.018655 27 6 0 4.054513 3.276024 -1.175364 28 6 0 5.296733 2.812029 -0.774768 29 1 0 1.463849 -1.685648 -1.231034 30 1 0 -3.056150 2.951870 2.528745 31 1 0 -2.547375 0.428765 -1.416461 32 1 0 -2.427598 -2.023919 0.377962 33 1 0 -2.220021 -2.007687 -1.350359 34 1 0 -6.991242 1.389231 -1.535281 35 1 0 -6.821489 -0.340535 -1.821698 36 1 0 2.928322 -2.895290 -2.592356 37 1 0 0.916925 0.966997 -0.387968 38 1 0 4.312802 0.058835 0.903630 39 1 0 1.949009 2.955583 -1.138636 40 1 0 6.329264 1.274409 0.291129 41 1 0 3.976281 4.170781 -1.769073 42 1 0 6.192163 3.340559 -1.053069 43 1 0 1.311125 1.220896 1.280858 44 1 0 2.373212 -0.989380 1.426038 45 1 0 -7.066954 0.253516 -0.190332 46 1 0 -1.710206 3.587080 1.604264 47 1 0 -1.546395 2.037688 2.454720 48 1 0 2.607764 -4.182468 -1.437208 49 1 0 4.271538 -3.706483 -1.770561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2869326 0.1060158 0.0876090 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.2803047527 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74076283 A.U. after 11 cycles Convg = 0.3160D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065241 -0.000298869 0.000320215 2 6 0.000315814 0.000303898 -0.000610571 3 8 -0.000206857 -0.000099740 0.000147610 4 7 -0.000433712 -0.000084639 0.000343797 5 6 -0.000032730 0.000076070 -0.000008800 6 6 0.000330258 0.000259292 -0.000040129 7 8 -0.000148592 -0.000224324 0.000036388 8 6 -0.000114466 -0.000031135 -0.000197038 9 8 0.000483530 -0.000034126 0.000077788 10 1 0.000117970 0.000058961 0.000010547 11 7 0.000160467 0.000224614 0.000461900 12 6 0.000115997 -0.000242331 -0.000094764 13 1 -0.000098157 -0.000053379 -0.000204048 14 6 0.000100861 -0.000008702 -0.000298235 15 6 -0.000003480 -0.000235845 0.000465062 16 8 0.000006398 0.000124209 -0.000146977 17 7 -0.000464034 -0.000428282 0.000029531 18 6 0.000373758 0.000587004 0.000090571 19 15 -0.000556385 -0.000678630 0.000140929 20 8 0.000113637 0.000246844 -0.000071871 21 8 0.000002102 0.000266351 0.000014785 22 6 -0.000060519 0.000092399 -0.000077021 23 6 0.000046902 0.000025103 -0.000022468 24 6 0.000030814 0.000007775 -0.000068053 25 6 -0.000068047 0.000064905 -0.000058276 26 6 0.000090098 -0.000092162 -0.000031894 27 6 -0.000050161 -0.000014173 0.000107119 28 6 -0.000031843 -0.000034930 0.000126023 29 1 0.000105819 0.000059984 -0.000125435 30 1 -0.000067636 0.000017324 -0.000079719 31 1 0.000001804 -0.000028807 -0.000011075 32 1 -0.000013689 0.000052611 -0.000001696 33 1 0.000064855 -0.000050052 -0.000035192 34 1 -0.000123358 0.000078203 -0.000060285 35 1 0.000088569 0.000108253 -0.000046011 36 1 0.000024806 0.000047601 0.000050483 37 1 0.000098494 -0.000042576 -0.000048549 38 1 -0.000051293 -0.000004652 0.000013007 39 1 0.000064660 -0.000073638 0.000007083 40 1 -0.000066931 0.000079859 -0.000014112 41 1 0.000065409 -0.000016695 -0.000073646 42 1 -0.000003051 0.000052633 -0.000083132 43 1 -0.000014933 -0.000042816 0.000063276 44 1 -0.000022730 -0.000104615 -0.000006223 45 1 -0.000169437 -0.000002398 0.000090882 46 1 0.000110603 0.000044389 -0.000199273 47 1 -0.000089742 0.000076287 0.000066207 48 1 -0.000064189 -0.000129335 0.000092846 49 1 -0.000022896 0.000102283 -0.000041554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678630 RMS 0.000180799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000537597 RMS 0.000099616 Search for a local minimum. Step number 25 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 Trust test= 9.69D-01 RLast= 9.67D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00059 0.00297 0.00340 0.00350 0.00408 Eigenvalues --- 0.00614 0.00662 0.00986 0.01024 0.01399 Eigenvalues --- 0.01486 0.01814 0.01913 0.01969 0.01991 Eigenvalues --- 0.02000 0.02037 0.02053 0.02148 0.02159 Eigenvalues --- 0.02380 0.02494 0.02763 0.03230 0.03513 Eigenvalues --- 0.03620 0.03921 0.04543 0.04645 0.04716 Eigenvalues --- 0.04909 0.05287 0.05377 0.05477 0.05647 Eigenvalues --- 0.05864 0.05963 0.07004 0.07142 0.07183 Eigenvalues --- 0.07365 0.07426 0.07481 0.07716 0.07893 Eigenvalues --- 0.07966 0.09757 0.10089 0.11442 0.12699 Eigenvalues --- 0.13689 0.14928 0.15148 0.15576 0.15681 Eigenvalues --- 0.15906 0.15948 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16035 0.16059 Eigenvalues --- 0.16381 0.16473 0.16706 0.17122 0.17446 Eigenvalues --- 0.19045 0.19265 0.20172 0.20756 0.21874 Eigenvalues --- 0.22002 0.22036 0.22346 0.22834 0.23535 Eigenvalues --- 0.23707 0.24366 0.24755 0.24990 0.25108 Eigenvalues --- 0.25564 0.25764 0.26287 0.27234 0.27835 Eigenvalues --- 0.28998 0.29240 0.29510 0.29808 0.30094 Eigenvalues --- 0.32541 0.32686 0.33414 0.33647 0.34136 Eigenvalues --- 0.34809 0.34865 0.34915 0.34941 0.35317 Eigenvalues --- 0.36414 0.39261 0.39691 0.40552 0.41212 Eigenvalues --- 0.42497 0.42995 0.44728 0.45971 0.46441 Eigenvalues --- 0.46970 0.49725 0.50003 0.50045 0.50056 Eigenvalues --- 0.50057 0.50064 0.50065 0.50084 0.50176 Eigenvalues --- 0.50475 0.50921 0.52791 0.54652 0.56145 Eigenvalues --- 0.56803 0.57815 0.59150 0.59665 0.64740 Eigenvalues --- 0.75663 0.81143 0.87539 0.88963 0.92273 Eigenvalues --- 1.394011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14602833D-05. Quartic linear search produced a step of -0.02159. Iteration 1 RMS(Cart)= 0.00415113 RMS(Int)= 0.00002660 Iteration 2 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85971 -0.00003 0.00000 -0.00001 -0.00002 2.85969 R2 2.05201 -0.00002 0.00000 0.00000 0.00000 2.05200 R3 2.04535 0.00022 0.00001 0.00009 0.00010 2.04545 R4 2.04316 0.00013 0.00000 0.00011 0.00011 2.04326 R5 2.29937 -0.00021 0.00000 -0.00006 -0.00006 2.29931 R6 2.52686 0.00030 0.00001 0.00012 0.00013 2.52700 R7 2.74928 0.00012 0.00001 0.00006 0.00006 2.74934 R8 1.91039 -0.00009 0.00000 -0.00019 -0.00019 1.91020 R9 2.90013 0.00008 0.00001 -0.00029 -0.00028 2.89985 R10 2.88983 -0.00025 -0.00001 -0.00003 -0.00004 2.88980 R11 2.05086 0.00000 0.00000 -0.00007 -0.00007 2.05080 R12 2.27862 0.00001 -0.00001 0.00002 0.00001 2.27863 R13 2.54288 -0.00016 0.00001 0.00006 0.00007 2.54295 R14 2.65451 -0.00024 0.00000 -0.00019 -0.00019 2.65433 R15 2.04321 -0.00001 0.00000 -0.00002 -0.00002 2.04319 R16 2.04302 0.00000 0.00000 0.00002 0.00002 2.04305 R17 3.13164 0.00035 0.00003 -0.00036 -0.00033 3.13131 R18 2.72310 -0.00006 0.00000 0.00021 0.00021 2.72331 R19 1.88740 0.00022 0.00001 -0.00013 -0.00011 1.88729 R20 2.04701 -0.00008 0.00000 -0.00009 -0.00009 2.04692 R21 2.04384 0.00006 -0.00001 0.00022 0.00021 2.04405 R22 2.05273 0.00015 0.00001 0.00006 0.00007 2.05280 R23 2.86529 -0.00007 0.00000 -0.00005 -0.00005 2.86524 R24 2.04976 0.00001 0.00000 -0.00001 -0.00001 2.04975 R25 2.05133 0.00012 0.00001 0.00000 0.00000 2.05133 R26 2.04262 0.00011 0.00000 0.00012 0.00012 2.04274 R27 2.27626 0.00007 0.00000 -0.00002 -0.00001 2.27625 R28 2.55057 -0.00008 -0.00001 0.00017 0.00015 2.55073 R29 2.75582 -0.00054 0.00000 -0.00105 -0.00104 2.75478 R30 1.88248 0.00002 0.00000 0.00000 0.00000 1.88248 R31 3.48558 0.00004 0.00000 0.00015 0.00015 3.48573 R32 2.89796 0.00015 0.00000 -0.00010 -0.00009 2.89787 R33 2.04166 0.00000 0.00000 -0.00003 -0.00003 2.04162 R34 2.81896 -0.00024 0.00000 -0.00022 -0.00022 2.81874 R35 2.78018 0.00012 0.00000 0.00005 0.00005 2.78023 R36 2.87164 0.00008 0.00000 0.00022 0.00022 2.87186 R37 2.04945 0.00010 0.00000 0.00012 0.00012 2.04957 R38 2.05119 0.00003 0.00000 -0.00001 -0.00001 2.05118 R39 2.62962 0.00003 0.00000 -0.00006 -0.00005 2.62957 R40 2.63253 0.00002 0.00000 0.00012 0.00012 2.63265 R41 2.62076 0.00000 0.00000 0.00012 0.00012 2.62088 R42 2.02730 0.00004 0.00000 0.00007 0.00007 2.02736 R43 2.61686 -0.00004 0.00000 -0.00011 -0.00010 2.61675 R44 2.03495 0.00010 0.00000 0.00012 0.00012 2.03507 R45 2.61674 -0.00005 0.00000 -0.00013 -0.00013 2.61662 R46 2.03389 0.00010 0.00000 0.00011 0.00011 2.03400 R47 2.61772 0.00001 0.00000 0.00008 0.00007 2.61779 R48 2.03460 0.00010 0.00000 0.00011 0.00011 2.03471 R49 2.03406 0.00010 0.00000 0.00010 0.00010 2.03416 A1 1.89298 0.00018 0.00001 0.00032 0.00033 1.89331 A2 1.89497 -0.00012 -0.00002 -0.00001 -0.00003 1.89494 A3 1.96192 -0.00006 0.00001 -0.00048 -0.00047 1.96145 A4 1.88171 -0.00002 -0.00001 0.00018 0.00017 1.88188 A5 1.90602 -0.00003 0.00002 -0.00018 -0.00016 1.90586 A6 1.92431 0.00006 -0.00002 0.00020 0.00018 1.92449 A7 2.10968 -0.00002 -0.00002 0.00007 0.00006 2.10973 A8 2.01129 0.00001 0.00001 -0.00021 -0.00021 2.01109 A9 2.16173 0.00000 0.00001 0.00011 0.00012 2.16185 A10 2.14967 -0.00011 -0.00001 -0.00008 -0.00009 2.14958 A11 2.03692 0.00011 0.00000 0.00009 0.00009 2.03701 A12 2.01134 -0.00004 -0.00002 -0.00014 -0.00016 2.01118 A13 1.95808 0.00016 -0.00001 -0.00034 -0.00035 1.95773 A14 1.90561 -0.00023 -0.00001 -0.00020 -0.00020 1.90540 A15 1.89377 0.00002 0.00001 -0.00015 -0.00014 1.89363 A16 1.92233 0.00008 0.00000 0.00002 0.00002 1.92235 A17 1.88107 -0.00008 0.00000 0.00025 0.00025 1.88132 A18 1.90195 0.00005 0.00000 0.00045 0.00045 1.90239 A19 2.13227 0.00020 0.00001 0.00024 0.00025 2.13252 A20 2.00814 -0.00018 -0.00002 0.00022 0.00020 2.00834 A21 2.14214 -0.00001 0.00002 -0.00040 -0.00038 2.14175 A22 1.91788 -0.00023 0.00001 -0.00007 -0.00007 1.91781 A23 1.92316 0.00006 0.00001 0.00013 0.00014 1.92330 A24 1.90548 0.00002 -0.00002 -0.00007 -0.00008 1.90540 A25 1.94694 0.00005 0.00001 0.00006 0.00007 1.94701 A26 1.89772 0.00011 -0.00001 -0.00004 -0.00004 1.89768 A27 1.87156 0.00000 0.00000 -0.00001 -0.00002 1.87154 A28 2.08013 -0.00008 0.00001 -0.00002 -0.00001 2.08012 A29 2.11574 0.00022 0.00002 -0.00069 -0.00067 2.11507 A30 2.05390 -0.00016 -0.00004 -0.00025 -0.00030 2.05360 A31 2.09490 -0.00008 -0.00003 -0.00023 -0.00027 2.09463 A32 1.89821 -0.00015 0.00001 -0.00046 -0.00045 1.89776 A33 1.92524 -0.00008 -0.00005 0.00113 0.00108 1.92632 A34 1.95842 -0.00007 0.00002 -0.00053 -0.00051 1.95791 A35 1.90103 0.00009 0.00001 -0.00022 -0.00021 1.90082 A36 1.89565 0.00012 0.00000 0.00025 0.00026 1.89591 A37 1.88438 0.00010 0.00002 -0.00018 -0.00016 1.88421 A38 1.95730 0.00014 0.00003 -0.00009 -0.00006 1.95723 A39 1.89462 -0.00020 -0.00002 -0.00011 -0.00013 1.89449 A40 1.90511 0.00001 0.00000 -0.00019 -0.00019 1.90492 A41 1.89003 0.00002 0.00000 0.00010 0.00010 1.89013 A42 1.91565 -0.00004 0.00000 0.00002 0.00002 1.91567 A43 1.90021 0.00007 -0.00001 0.00028 0.00028 1.90049 A44 2.11377 -0.00005 -0.00001 0.00001 0.00000 2.11378 A45 1.99945 -0.00002 0.00001 -0.00014 -0.00014 1.99932 A46 2.16996 0.00006 0.00000 0.00013 0.00013 2.17009 A47 2.14794 0.00013 0.00002 0.00010 0.00012 2.14806 A48 2.03363 -0.00008 0.00003 -0.00053 -0.00050 2.03313 A49 1.99736 -0.00001 0.00002 -0.00013 -0.00011 1.99725 A50 1.89707 -0.00014 0.00000 0.00008 0.00008 1.89715 A51 1.96323 0.00010 0.00000 0.00015 0.00015 1.96339 A52 1.86577 0.00004 0.00000 0.00044 0.00043 1.86621 A53 1.95889 0.00004 0.00001 -0.00006 -0.00005 1.95884 A54 1.84750 -0.00003 0.00000 -0.00066 -0.00066 1.84684 A55 1.92547 -0.00003 -0.00001 0.00003 0.00002 1.92550 A56 1.68059 -0.00020 -0.00002 0.00011 0.00009 1.68068 A57 1.86561 0.00006 0.00001 0.00008 0.00009 1.86570 A58 1.90557 0.00012 0.00002 -0.00030 -0.00029 1.90528 A59 1.91115 -0.00007 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A78 2.08143 0.00000 0.00000 -0.00007 -0.00007 2.08136 A79 2.09452 -0.00001 0.00000 0.00001 0.00001 2.09453 A80 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A81 2.09007 0.00000 0.00000 0.00002 0.00002 2.09009 A82 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 A83 2.07843 0.00001 0.00000 -0.00006 -0.00006 2.07837 A84 2.10252 -0.00001 0.00000 0.00007 0.00007 2.10258 A85 2.10222 0.00000 0.00000 -0.00001 -0.00001 2.10221 D1 1.32684 -0.00007 -0.00042 0.00234 0.00193 1.32877 D2 -1.78245 0.00003 -0.00034 0.00328 0.00294 -1.77951 D3 -0.71343 -0.00008 -0.00040 0.00196 0.00156 -0.71186 D4 2.46047 0.00002 -0.00032 0.00289 0.00257 2.46304 D5 -2.84710 -0.00003 -0.00037 0.00203 0.00167 -2.84543 D6 0.32680 0.00007 -0.00029 0.00297 0.00268 0.32948 D7 -2.93789 0.00002 0.00001 0.00035 0.00036 -2.93753 D8 -0.24942 -0.00008 -0.00007 -0.00002 -0.00009 -0.24952 D9 0.23710 0.00013 0.00009 0.00132 0.00140 0.23850 D10 2.92556 0.00002 0.00000 0.00095 0.00095 2.92651 D11 -1.48565 -0.00004 -0.00007 -0.00080 -0.00086 -1.48651 D12 2.66147 -0.00008 -0.00006 -0.00045 -0.00051 2.66095 D13 0.59064 -0.00002 -0.00006 -0.00080 -0.00085 0.58978 D14 2.10305 0.00003 0.00001 -0.00049 -0.00047 2.10258 D15 -0.03302 -0.00001 0.00002 -0.00014 -0.00012 -0.03314 D16 -2.10385 0.00005 0.00002 -0.00049 -0.00047 -2.10432 D17 -2.03968 0.00015 0.00025 0.00409 0.00434 -2.03533 D18 1.13955 -0.00001 0.00014 0.00236 0.00250 1.14205 D19 0.08688 0.00001 0.00024 0.00361 0.00386 0.09073 D20 -3.01709 -0.00015 0.00013 0.00188 0.00201 -3.01507 D21 2.15978 0.00008 0.00024 0.00432 0.00456 2.16434 D22 -0.94419 -0.00008 0.00013 0.00259 0.00272 -0.94147 D23 -1.03015 0.00008 -0.00006 0.00031 0.00025 -1.02989 D24 1.12207 0.00002 -0.00004 0.00043 0.00038 1.12246 D25 -3.11000 0.00007 -0.00005 0.00044 0.00040 -3.10960 D26 3.09565 -0.00001 -0.00005 0.00086 0.00082 3.09647 D27 -1.03531 -0.00007 -0.00003 0.00098 0.00095 -1.03437 D28 1.01580 -0.00003 -0.00004 0.00099 0.00096 1.01676 D29 1.03558 0.00000 -0.00005 0.00028 0.00023 1.03580 D30 -3.09539 -0.00006 -0.00003 0.00039 0.00036 -3.09503 D31 -1.04428 -0.00001 -0.00004 0.00041 0.00037 -1.04391 D32 -3.07524 0.00010 0.00013 0.00460 0.00473 -3.07051 D33 -0.13991 -0.00001 -0.00011 -0.00185 -0.00196 -0.14187 D34 0.10422 -0.00007 0.00002 0.00284 0.00286 0.10708 D35 3.03955 -0.00017 -0.00023 -0.00360 -0.00383 3.03572 D36 1.92629 -0.00013 -0.00005 0.00112 0.00107 1.92736 D37 -0.21192 -0.00008 -0.00007 0.00097 0.00090 -0.21103 D38 -2.27229 -0.00017 -0.00007 0.00098 0.00090 -2.27139 D39 -3.10311 -0.00005 0.00014 -0.00238 -0.00224 -3.10535 D40 -1.13770 -0.00018 0.00013 -0.00236 -0.00223 -1.13993 D41 1.19182 0.00023 0.00016 -0.00215 -0.00198 1.18984 D42 -2.94333 -0.00012 0.00054 -0.02011 -0.01958 -2.96291 D43 -0.85948 -0.00015 0.00052 -0.01999 -0.01947 -0.87895 D44 1.24227 -0.00013 0.00052 -0.01979 -0.01927 1.22300 D45 0.40931 -0.00001 0.00078 -0.01352 -0.01273 0.39658 D46 2.49316 -0.00004 0.00077 -0.01339 -0.01262 2.48054 D47 -1.68827 -0.00001 0.00077 -0.01319 -0.01243 -1.70070 D48 -2.51926 0.00003 -0.00023 0.00239 0.00217 -2.51709 D49 0.62214 -0.00008 -0.00024 0.00171 0.00148 0.62362 D50 1.67643 0.00005 -0.00023 0.00240 0.00217 1.67860 D51 -1.46535 -0.00006 -0.00024 0.00172 0.00148 -1.46388 D52 -0.39253 0.00007 -0.00021 0.00223 0.00202 -0.39051 D53 2.74887 -0.00004 -0.00022 0.00155 0.00133 2.75020 D54 2.82174 0.00006 0.00006 -0.00031 -0.00025 2.82148 D55 0.18208 -0.00001 -0.00009 0.00099 0.00090 0.18298 D56 -0.32006 -0.00006 0.00005 -0.00102 -0.00097 -0.32102 D57 -2.95971 -0.00012 -0.00010 0.00028 0.00018 -2.95953 D58 -1.91918 0.00006 -0.00004 0.00089 0.00085 -1.91834 D59 2.18374 0.00003 -0.00005 0.00080 0.00075 2.18450 D60 0.06774 -0.00002 -0.00003 0.00038 0.00034 0.06809 D61 0.72985 0.00010 0.00011 -0.00050 -0.00039 0.72947 D62 -1.45041 0.00008 0.00010 -0.00058 -0.00048 -1.45088 D63 2.71678 0.00002 0.00012 -0.00101 -0.00089 2.71589 D64 -1.02183 -0.00005 0.00000 -0.00146 -0.00146 -1.02329 D65 -2.94929 -0.00002 0.00000 -0.00159 -0.00159 -2.95087 D66 0.95240 -0.00007 0.00000 -0.00179 -0.00179 0.95061 D67 1.16098 0.00000 0.00000 -0.00125 -0.00125 1.15973 D68 -0.76648 0.00004 0.00000 -0.00138 -0.00138 -0.76785 D69 3.13521 -0.00001 0.00000 -0.00158 -0.00158 3.13364 D70 -3.02072 -0.00003 0.00000 -0.00167 -0.00167 -3.02239 D71 1.33501 0.00001 0.00000 -0.00180 -0.00180 1.33321 D72 -1.04649 -0.00004 0.00000 -0.00200 -0.00200 -1.04849 D73 -0.99998 -0.00006 0.00013 0.00118 0.00131 -0.99867 D74 1.15173 -0.00005 0.00013 0.00087 0.00100 1.15273 D75 -3.14033 -0.00010 0.00012 0.00062 0.00074 -3.13959 D76 3.13724 0.00001 0.00012 0.00101 0.00114 3.13837 D77 -0.99423 0.00002 0.00012 0.00071 0.00083 -0.99341 D78 0.99688 -0.00003 0.00012 0.00045 0.00057 0.99745 D79 1.08153 0.00004 0.00012 0.00186 0.00198 1.08351 D80 -3.04994 0.00005 0.00012 0.00155 0.00167 -3.04827 D81 -1.05882 0.00000 0.00011 0.00129 0.00141 -1.05741 D82 -0.52607 -0.00001 -0.00001 0.00006 0.00005 -0.52602 D83 2.66200 0.00001 -0.00002 0.00048 0.00047 2.66246 D84 -2.67933 -0.00006 -0.00001 0.00034 0.00033 -2.67900 D85 0.50874 -0.00004 -0.00002 0.00076 0.00074 0.50948 D86 1.59847 -0.00001 -0.00002 0.00056 0.00055 1.59902 D87 -1.49665 0.00001 -0.00002 0.00099 0.00096 -1.49569 D88 -3.09019 0.00001 -0.00001 0.00029 0.00028 -3.08991 D89 0.08480 0.00000 0.00000 0.00010 0.00010 0.08490 D90 0.00536 -0.00001 0.00000 -0.00014 -0.00013 0.00523 D91 -3.10283 -0.00002 0.00001 -0.00033 -0.00032 -3.10315 D92 3.08861 0.00000 0.00000 -0.00018 -0.00018 3.08843 D93 -0.05190 0.00000 0.00001 -0.00025 -0.00024 -0.05214 D94 -0.00908 0.00001 0.00000 0.00021 0.00020 -0.00887 D95 3.13360 0.00001 0.00000 0.00014 0.00014 3.13374 D96 0.00207 0.00000 0.00000 -0.00004 -0.00004 0.00203 D97 -3.13341 0.00000 0.00000 -0.00004 -0.00004 -3.13344 D98 3.11066 0.00001 -0.00001 0.00016 0.00015 3.11081 D99 -0.02482 0.00001 0.00000 0.00015 0.00015 -0.02467 D100 0.00534 -0.00001 0.00000 -0.00011 -0.00010 0.00523 D101 -3.14081 0.00000 0.00000 -0.00010 -0.00010 -3.14091 D102 -3.13734 0.00000 0.00000 -0.00004 -0.00004 -3.13738 D103 -0.00030 0.00000 0.00000 -0.00003 -0.00003 -0.00033 D104 -0.00596 0.00001 0.00000 0.00014 0.00014 -0.00582 D105 -3.14045 0.00000 0.00000 -0.00001 0.00000 -3.14045 D106 3.12947 0.00001 0.00000 0.00014 0.00014 3.12961 D107 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00502 D108 0.00231 0.00000 0.00000 -0.00007 -0.00007 0.00224 D109 3.13679 0.00000 0.00000 0.00008 0.00007 3.13686 D110 -3.13471 -0.00001 0.00000 -0.00008 -0.00008 -3.13479 D111 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00016 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.025079 0.001800 NO RMS Displacement 0.004151 0.001200 NO Predicted change in Energy=-5.746912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545527 -3.559055 -1.613824 2 6 0 0.670212 -3.142795 -0.814615 3 8 0 1.790522 -3.450446 -1.176166 4 7 0 0.409423 -2.465005 0.308226 5 6 0 1.432989 -1.771634 1.075195 6 6 0 2.148176 -2.704028 2.062080 7 8 0 2.090483 -2.542082 3.255559 8 6 0 0.793068 -0.602401 1.824789 9 8 0 0.190766 0.278355 0.911319 10 1 0 -0.527596 -2.100153 0.411491 11 7 0 2.875515 -3.684228 1.495490 12 6 0 3.530653 -4.686245 2.297721 13 1 0 2.796963 -3.808034 0.507602 14 6 0 -0.569685 4.956879 0.917004 15 6 0 -1.417994 3.977336 0.129732 16 8 0 -2.537278 4.259784 -0.214275 17 7 0 -0.813455 2.800479 -0.137595 18 6 0 -1.544841 1.600039 -0.523721 19 15 0 -1.462044 0.385681 0.862250 20 8 0 -1.968749 -0.937430 0.395838 21 8 0 -1.943051 1.004302 2.107429 22 6 0 -1.042689 1.006861 -1.845676 23 6 0 -1.063681 1.907838 -3.069344 24 6 0 -1.993078 2.927106 -3.252686 25 6 0 -0.144168 1.675437 -4.089791 26 6 0 -2.001869 3.678680 -4.418264 27 6 0 -0.153186 2.421375 -5.256394 28 6 0 -1.087056 3.430130 -5.427526 29 1 0 0.046265 2.625327 0.334161 30 1 0 -0.736148 -4.611668 -1.427295 31 1 0 2.176742 -1.384832 0.386029 32 1 0 0.081185 -0.969436 2.551095 33 1 0 1.559082 -0.067725 2.369027 34 1 0 4.197625 -5.257893 1.663961 35 1 0 4.108423 -4.220129 3.084433 36 1 0 0.478569 4.901390 0.643847 37 1 0 -0.028612 0.650487 -1.700860 38 1 0 -2.696034 3.162444 -2.477160 39 1 0 0.589584 0.896696 -3.967687 40 1 0 -2.726915 4.466172 -4.530872 41 1 0 0.570509 2.216913 -6.026970 42 1 0 -1.097104 4.016819 -6.329968 43 1 0 -1.643862 0.126159 -2.048484 44 1 0 -2.585048 1.879225 -0.608854 45 1 0 2.822966 -5.367939 2.760868 46 1 0 -0.321815 -3.444350 -2.666628 47 1 0 -1.425184 -2.986814 -1.353361 48 1 0 -0.659711 4.720803 1.972709 49 1 0 -0.938337 5.959205 0.749858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513285 0.000000 3 O 2.379174 1.216743 0.000000 4 N 2.408974 1.337229 2.254318 0.000000 5 C 3.786850 2.456276 2.831054 1.454886 0.000000 6 C 4.636743 3.263781 3.342349 2.481210 1.534534 7 O 5.629714 4.352509 4.533794 3.393917 2.404136 8 C 4.728393 3.665398 4.255820 2.432373 1.529214 9 O 4.652332 3.861733 4.562978 2.817367 2.402588 10 H 2.496121 2.006285 3.117309 1.010834 2.095786 11 N 4.624612 3.239305 2.893029 2.996283 2.432189 12 C 5.760728 4.500110 4.077149 4.316720 3.793378 13 H 3.966697 2.591113 1.993958 2.746602 2.515852 14 C 8.884077 8.374997 8.979702 7.510901 7.022010 15 C 7.784497 7.479884 8.195846 6.698887 6.486345 16 O 8.189021 8.089906 8.893972 7.360628 7.335105 17 N 6.534120 6.162965 6.850795 5.423976 5.236563 18 C 5.366862 5.242667 6.087506 4.586487 4.774116 19 P 4.746777 4.450678 5.426804 3.454815 3.616708 20 O 3.596835 3.645949 4.787334 2.827873 3.567807 21 O 6.051862 5.706654 6.675803 4.561508 4.490988 22 C 4.598752 4.606166 5.323806 4.336102 4.730804 23 C 5.681016 5.796472 6.359387 5.718372 6.078576 24 C 6.844820 7.062648 7.700696 6.893980 7.248906 25 C 5.804431 5.882632 6.205394 6.065664 6.406779 26 C 7.897508 8.164486 8.701601 8.117814 8.466538 27 C 7.013401 7.167103 7.409759 7.426859 7.757983 28 C 7.980369 8.220115 8.584687 8.360079 8.700251 29 H 6.510872 5.914408 6.499118 5.103336 4.669626 30 H 1.085874 2.123868 2.792054 2.988733 4.362729 31 H 4.017140 2.607990 2.618469 2.072738 1.085235 32 H 4.944234 4.049499 4.792674 2.715682 2.156195 33 H 5.699287 4.514612 4.905585 3.363862 2.143177 34 H 6.010609 4.802042 4.138518 4.897827 4.488190 35 H 6.646044 5.308909 4.910986 4.946755 4.146095 36 H 8.816177 8.177576 8.647938 7.374361 6.754719 37 H 4.242054 3.957622 4.516879 3.732906 3.963512 38 H 7.109753 7.338373 8.096424 7.005029 7.349367 39 H 5.165546 5.125023 5.304006 5.442144 5.767320 40 H 8.813166 9.124002 9.712575 9.016358 9.361785 41 H 7.354128 7.476969 7.558947 7.879151 8.191040 42 H 8.940924 9.208833 9.521560 9.399430 9.733653 43 H 3.869893 4.190875 5.034683 4.060073 4.777657 44 H 5.894447 5.988301 6.919021 5.355393 5.684137 45 H 5.810056 4.729661 4.499218 4.501963 4.207961 46 H 1.082405 2.122500 2.585243 3.216144 4.458538 47 H 1.081248 2.169162 3.253786 2.529612 3.942550 48 H 9.023986 8.448316 9.093315 7.453147 6.880165 49 H 9.815221 9.374508 9.984877 8.542764 8.092892 6 7 8 9 10 6 C 0.000000 7 O 1.205797 0.000000 8 C 2.511864 2.737289 0.000000 9 O 3.748375 4.130284 1.404608 0.000000 10 H 3.201385 3.890805 2.446390 2.534397 0.000000 11 N 1.345674 2.240226 3.733990 4.821950 3.907111 12 C 2.428158 2.754810 4.939212 6.142003 5.168667 13 H 2.013990 3.106931 4.003331 4.863520 3.738821 14 C 8.208988 8.293356 5.795409 4.739927 7.075240 15 C 7.816149 8.036356 5.360598 4.108705 6.148827 16 O 8.696549 8.928678 6.236171 4.955902 6.699194 17 N 6.626420 6.963426 4.243991 2.910291 4.939576 18 C 6.232956 6.682492 3.978952 2.611230 3.949788 19 P 4.900979 5.188465 2.643543 1.657018 2.693650 20 O 4.779781 5.218264 3.127583 2.531276 1.851781 21 O 5.521948 5.492216 3.185550 2.551637 3.810165 22 C 6.262817 6.959479 4.408179 3.106953 3.874746 23 C 7.610313 8.351942 5.805287 4.480462 5.335503 24 C 8.781025 9.431051 6.782387 5.396665 6.391178 25 C 7.891773 8.759869 6.406966 5.203377 5.887583 26 C 9.997835 10.692650 8.069389 6.691361 7.674303 27 C 9.226380 10.105607 7.757691 6.538465 7.260118 28 C 10.207294 11.007272 8.508363 7.193572 8.061709 29 H 5.983792 6.278177 3.632894 2.421213 4.760825 30 H 4.912652 5.848260 5.384122 5.499146 3.119669 31 H 2.133130 3.095298 2.144010 2.643146 2.797459 32 H 2.742335 2.647029 1.081210 2.063457 2.495404 33 H 2.718703 2.681561 1.081134 2.029031 3.509549 34 H 3.298630 3.787989 5.769789 6.875421 5.819597 35 H 2.680733 2.630058 5.066185 6.348764 5.756004 36 H 7.914629 8.051371 5.637840 4.639701 7.077284 37 H 5.490983 6.264914 3.830807 2.647657 3.503859 38 H 8.859265 9.397682 6.697362 5.304091 6.382896 39 H 7.193923 8.139605 5.986775 4.934178 5.422766 40 H 10.892443 11.530457 8.858619 7.461107 8.507678 41 H 9.598825 10.541522 8.345549 7.214019 7.829219 42 H 11.230677 12.044177 9.560858 8.250513 9.120798 43 H 6.267875 7.014108 4.633753 3.485607 3.500570 44 H 7.109396 7.506146 4.846932 3.546668 4.594525 45 H 2.835501 2.960865 5.263752 6.498457 5.236818 46 H 5.386058 6.457985 5.430696 5.188735 3.365119 47 H 4.951173 5.813763 4.550462 4.289685 2.169455 48 H 7.938536 7.871389 5.519869 4.645989 6.998593 49 H 9.289785 9.366118 6.870801 5.794221 8.076908 11 12 13 14 15 11 N 0.000000 12 C 1.441116 0.000000 13 H 0.998710 2.124637 0.000000 14 C 9.320558 10.569247 9.398172 0.000000 15 C 8.888143 10.210138 8.861188 1.516222 0.000000 16 O 9.763655 11.097808 9.698707 2.374270 1.204539 17 N 7.637205 8.991834 7.558032 2.412812 1.349787 18 C 7.179153 8.557951 7.011572 3.780872 2.468731 19 P 5.981603 7.260305 5.987668 4.657806 3.665858 20 O 5.676357 6.922008 5.564609 6.080450 4.952683 21 O 6.750953 7.898099 6.941596 4.350415 3.609141 22 C 6.965776 8.396109 6.592728 4.843426 3.587034 23 C 8.223515 9.664120 7.769834 5.042981 3.826545 24 C 9.484625 10.921617 9.079998 4.851014 3.588099 25 C 8.309023 9.735277 7.736584 6.001410 4.972499 26 C 10.628912 12.070013 10.165816 5.670099 4.595037 27 C 9.593715 11.006978 8.985130 6.686785 5.747270 28 C 10.688509 12.119333 10.134218 6.546121 5.593932 29 H 7.011693 8.334003 6.998897 2.480975 2.003441 30 H 4.737819 5.664529 4.107618 9.852946 8.755583 31 H 2.646963 4.048082 2.504269 6.931241 6.460702 32 H 4.036419 5.077174 4.428200 6.181837 5.707986 33 H 3.946538 5.022241 4.357427 5.646828 5.499085 34 H 2.062226 1.083182 2.324029 11.297201 10.916890 35 H 2.081343 1.081665 2.920584 10.526154 10.318429 36 H 8.954523 10.196727 9.013744 1.084680 2.171437 37 H 6.118853 7.558949 5.721851 5.068628 4.043436 38 H 9.679930 11.098335 9.363193 4.388816 3.015513 39 H 7.487100 8.892382 6.858223 6.456718 5.505412 40 H 11.581593 13.021274 11.151768 5.879948 4.865538 41 H 9.834833 11.212338 9.162844 7.551572 6.705089 42 H 11.675857 13.099483 11.097047 7.326696 6.467786 43 H 6.892284 8.296043 6.460060 5.769214 4.430260 44 H 8.074530 9.431615 7.909326 3.982698 2.511891 45 H 2.106852 1.086293 2.740655 11.023239 10.594470 46 H 5.253922 6.405355 4.464838 9.136986 8.006414 47 H 5.205608 6.385827 4.686588 8.305944 7.120324 48 H 9.130724 10.303268 9.318595 1.085518 2.127041 49 H 10.396982 11.648749 10.459929 1.080971 2.131298 16 17 18 19 20 16 O 0.000000 17 N 2.259871 0.000000 18 C 2.855684 1.457764 0.000000 19 P 4.162176 2.692882 1.844569 0.000000 20 O 5.263696 3.948572 2.732038 1.491614 0.000000 21 O 4.042471 3.089072 2.726980 1.471233 2.588537 22 C 3.934053 2.487399 1.533487 2.809731 3.108414 23 C 3.981778 3.074829 2.608918 4.234748 4.574077 24 C 3.362161 3.333367 3.067454 4.865546 5.314786 25 C 5.236932 4.163355 3.832027 5.284221 5.502458 26 C 4.277601 4.528542 4.438140 6.246526 6.669718 27 C 5.872530 5.175111 5.000949 6.579891 6.820965 28 C 5.474437 5.334294 5.254152 6.997898 7.332430 29 H 3.105950 0.996167 2.078171 2.751343 4.093570 30 H 9.133353 7.523911 6.328960 5.544586 4.282890 31 H 7.378621 5.170328 4.856674 4.074588 4.169575 32 H 6.469031 4.716111 4.324426 2.658965 2.974624 33 H 6.494685 4.487613 4.558921 3.406340 4.134664 34 H 11.809862 9.658876 9.208316 8.032715 7.635358 35 H 11.267463 9.159437 8.879894 7.561857 7.411928 36 H 3.200526 2.587238 4.044294 4.919889 6.335825 37 H 4.640083 2.771686 2.141554 2.948624 3.268295 38 H 2.519922 3.024680 2.753594 4.514954 5.058856 39 H 5.930913 4.501391 4.112343 5.272439 5.380468 40 H 4.325688 5.073140 5.066486 6.880122 7.351612 41 H 6.900659 6.077882 5.927984 7.412560 7.592771 42 H 6.287673 6.317074 6.305061 8.065132 8.398858 43 H 4.609704 3.390142 2.122976 2.927931 2.685420 44 H 2.413511 2.051667 1.080381 2.378226 3.053322 45 H 11.413884 9.399346 8.855449 7.420931 6.941420 46 H 8.383077 6.755413 5.615487 5.331251 4.286693 47 H 7.419397 5.945172 4.662815 4.035346 2.748661 48 H 2.919023 2.857388 4.093261 4.546443 6.017949 49 H 2.524717 3.283400 4.581722 5.599202 6.982166 21 22 23 24 25 21 O 0.000000 22 C 4.054342 0.000000 23 C 5.328099 1.519725 0.000000 24 C 5.694778 2.563251 1.391509 0.000000 25 C 6.487830 2.508065 1.393136 2.384510 0.000000 26 C 7.052688 3.831038 2.415711 1.386908 2.751714 27 C 7.709578 3.798034 2.424027 2.766914 1.384726 28 C 7.961966 4.324795 2.806945 2.409116 2.399484 29 H 3.119227 2.925224 3.651112 4.137083 4.528787 30 H 6.744628 5.642418 6.731089 7.857801 6.853249 31 H 5.063978 4.589710 5.769023 7.015729 5.897867 32 H 2.861820 4.949792 6.417068 7.291740 7.151749 33 H 3.671867 5.068300 6.352764 7.293181 6.903333 34 H 8.781779 8.889633 10.071406 11.379473 10.001394 35 H 8.054163 8.840891 10.107998 11.334476 10.213311 36 H 4.815973 4.866138 5.012751 5.018944 5.762109 37 H 4.277069 1.084585 2.127217 3.383827 2.602090 38 H 5.122793 2.789061 2.142264 1.072834 3.365084 39 H 6.582769 2.679437 2.136051 3.362132 1.076912 40 H 7.527683 4.691879 3.383413 2.130963 3.827968 41 H 8.599817 4.642182 3.393178 3.843567 2.134624 42 H 8.998919 5.401082 3.883373 3.385249 3.377654 43 H 4.258199 1.085439 2.133810 3.068771 2.969223 44 H 2.925037 2.160930 2.892989 2.904880 4.256331 45 H 7.984195 8.763653 10.101205 11.320993 10.263750 46 H 6.723877 4.583328 5.418345 6.613020 5.316876 47 H 5.307943 4.042044 5.199318 6.237338 5.555686 48 H 3.934144 5.340422 5.787769 5.683306 6.803966 49 H 5.234835 5.592262 5.569164 5.130932 6.511803 26 27 28 29 30 26 C 0.000000 27 C 2.387657 0.000000 28 C 1.384655 1.385275 0.000000 29 H 5.281093 5.597828 5.926986 0.000000 30 H 8.903809 8.029043 8.988632 7.489258 0.000000 31 H 8.135181 7.193936 8.223969 4.541255 4.710153 32 H 8.632269 8.515246 9.185825 4.223546 5.455407 33 H 8.531309 8.202104 8.945573 3.698895 6.350398 34 H 12.461521 11.215704 12.397531 9.008180 5.857950 35 H 12.490688 11.482172 12.568728 8.421721 6.631656 36 H 5.768236 6.431363 6.440292 2.337360 9.811393 37 H 4.521944 3.974089 4.768099 2.836708 5.316551 38 H 2.125147 3.839193 3.371220 3.963865 8.085802 39 H 3.828587 2.130051 3.370540 4.667897 6.209125 40 H 1.076344 3.366253 2.136939 5.894725 9.798087 41 H 3.367763 1.076721 2.139803 6.395750 8.336299 42 H 2.141856 2.142192 1.076432 6.903199 9.930623 43 H 4.285374 4.216731 4.758591 3.844394 4.863828 44 H 4.253203 5.273282 5.279099 2.893052 6.798527 45 H 12.516401 11.567514 12.638991 8.802913 5.547968 46 H 7.525182 6.414207 7.447592 6.780943 1.752213 47 H 7.359009 6.789709 7.608570 6.042269 1.766462 48 H 6.613013 7.602886 7.524091 2.752138 9.932819 49 H 5.748163 7.014825 6.676707 3.500998 10.794639 31 32 33 34 35 31 H 0.000000 32 H 3.041616 0.000000 33 H 2.459382 1.740808 0.000000 34 H 4.551667 6.010236 5.864885 0.000000 35 H 4.364823 5.202893 4.924775 1.761435 0.000000 36 H 6.516659 6.185637 5.369902 10.866601 10.116046 37 H 3.655299 4.551409 4.427254 8.005750 7.983544 38 H 7.253931 7.075926 7.212872 11.643603 11.477558 39 H 5.165200 6.799665 6.482591 9.089135 9.396623 40 H 9.080529 9.358714 9.302397 13.449261 13.422613 41 H 7.528553 9.163813 8.757260 11.321621 11.703419 42 H 9.219573 10.253019 9.970523 13.340065 13.549013 43 H 4.775664 5.033115 5.459930 8.768878 8.850188 44 H 5.858200 5.020851 5.461886 10.104889 9.779828 45 H 4.682158 5.187311 5.462895 1.762101 1.753443 46 H 4.450069 5.788976 6.348007 6.516769 7.300928 47 H 4.308793 4.645830 5.593129 6.773331 7.199714 48 H 6.916777 5.767347 5.292458 11.102406 10.193689 49 H 7.985673 7.231179 6.721807 12.370811 11.599089 36 37 38 39 40 36 H 0.000000 37 H 4.881092 0.000000 38 H 4.779406 3.745359 0.000000 39 H 6.108694 2.362476 4.260349 0.000000 40 H 6.102644 5.463448 2.432775 4.904844 0.000000 41 H 7.191292 4.639814 4.915841 2.446218 4.262685 42 H 7.204117 5.822586 4.258012 4.261508 2.468794 43 H 5.878451 1.733434 3.241891 3.043904 5.115757 44 H 4.482018 3.039348 2.269259 4.724978 4.700494 45 H 10.744165 8.016231 11.430824 9.460820 13.441741 46 H 9.013946 4.217388 7.023001 4.622562 8.475628 47 H 8.356846 3.911665 6.378978 5.096631 8.205978 48 H 1.759024 5.519137 5.135799 7.174458 6.828963 49 H 1.771393 5.917441 4.617902 7.086521 5.771852 41 42 43 44 45 41 H 0.000000 42 H 2.472328 0.000000 43 H 5.010294 5.810963 0.000000 44 H 6.279137 6.286050 2.455933 0.000000 45 H 11.824959 13.641259 8.559646 9.650028 0.000000 46 H 6.643647 8.348064 3.857258 6.139797 6.561064 47 H 7.273527 8.597973 3.197126 5.057461 6.375219 48 H 8.472177 8.343941 6.184602 4.294876 10.702007 49 H 7.887127 7.343160 6.507911 4.604779 12.103543 46 47 48 49 46 H 0.000000 47 H 1.775227 0.000000 48 H 9.397199 8.429476 0.000000 49 H 10.023937 9.202815 1.762565 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219881 2.675317 1.898856 2 6 0 -2.756522 2.002773 0.653973 3 8 0 -3.268612 2.654763 -0.236609 4 7 0 -2.658103 0.669253 0.639165 5 6 0 -2.885936 -0.132364 -0.553393 6 6 0 -4.371756 -0.456949 -0.757783 7 8 0 -4.792041 -1.586793 -0.730229 8 6 0 -2.073698 -1.424134 -0.452917 9 8 0 -0.708137 -1.121068 -0.325169 10 1 0 -2.050331 0.250795 1.330028 11 7 0 -5.157774 0.605385 -1.011677 12 6 0 -6.586212 0.463303 -1.138928 13 1 0 -4.751849 1.513761 -0.925078 14 6 0 3.259379 -3.344897 -1.659453 15 6 0 3.203094 -2.367036 -0.502064 16 8 0 4.032062 -2.388351 0.371591 17 7 0 2.168502 -1.501390 -0.548987 18 6 0 1.701056 -0.756562 0.613683 19 15 0 0.053819 -1.417304 1.116142 20 8 0 -0.560430 -0.507724 2.126228 21 8 0 0.134576 -2.870669 1.329999 22 6 0 1.668559 0.756582 0.366859 23 6 0 2.968023 1.425412 -0.049820 24 6 0 4.222922 0.968246 0.340727 25 6 0 2.909203 2.586767 -0.817038 26 6 0 5.372635 1.654816 -0.020234 27 6 0 4.055075 3.276708 -1.175400 28 6 0 5.297668 2.812721 -0.775817 29 1 0 1.465415 -1.685785 -1.230175 30 1 0 -3.059041 2.947024 2.532187 31 1 0 -2.547813 0.431318 -1.416915 32 1 0 -2.426678 -2.023601 0.374766 33 1 0 -2.217623 -2.004968 -1.353343 34 1 0 -6.995832 1.391896 -1.517360 35 1 0 -6.825213 -0.332996 -1.830871 36 1 0 2.931348 -2.895560 -2.590594 37 1 0 0.918419 0.967113 -0.387656 38 1 0 4.315312 0.058739 0.902183 39 1 0 1.949648 2.956001 -1.137444 40 1 0 6.331070 1.274885 0.288911 41 1 0 3.976325 4.171771 -1.768687 42 1 0 6.192865 3.341589 -1.054434 43 1 0 1.312747 1.221003 1.281128 44 1 0 2.372495 -0.989690 1.427344 45 1 0 -7.061914 0.235759 -0.189210 46 1 0 -1.715557 3.587695 1.607610 47 1 0 -1.547267 2.036591 2.454480 48 1 0 2.605557 -4.182163 -1.436176 49 1 0 4.271256 -3.709839 -1.766318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2869350 0.1059790 0.0875805 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.1361971025 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74077242 A.U. after 9 cycles Convg = 0.5151D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029201 -0.000192716 0.000277378 2 6 0.000266345 0.000096419 -0.000525276 3 8 -0.000183266 -0.000001399 0.000158481 4 7 -0.000352230 -0.000051050 0.000333062 5 6 -0.000043492 0.000094709 -0.000032509 6 6 0.000188104 0.000075283 0.000098612 7 8 -0.000071038 -0.000172996 -0.000020830 8 6 -0.000037644 -0.000014959 -0.000181500 9 8 0.000562821 0.000005604 0.000056837 10 1 0.000064961 0.000073833 -0.000026647 11 7 0.000167081 0.000213231 0.000475116 12 6 0.000037243 -0.000259453 -0.000086465 13 1 -0.000090137 -0.000058993 -0.000261921 14 6 0.000045360 0.000019943 -0.000289021 15 6 0.000043666 -0.000203104 0.000358429 16 8 0.000007233 0.000065926 -0.000136708 17 7 -0.000337310 -0.000129914 0.000166248 18 6 0.000170794 0.000315114 0.000049426 19 15 -0.000576654 -0.000552371 0.000104323 20 8 0.000100096 0.000126790 -0.000074457 21 8 -0.000029850 0.000243098 0.000018784 22 6 0.000056427 0.000067435 -0.000113312 23 6 0.000009731 -0.000033342 -0.000025481 24 6 0.000005707 0.000034702 -0.000049937 25 6 -0.000024474 0.000019568 -0.000003932 26 6 0.000042798 -0.000057100 0.000013936 27 6 -0.000030118 0.000004231 0.000056936 28 6 -0.000006416 -0.000041782 0.000072890 29 1 0.000125129 0.000055583 -0.000136234 30 1 -0.000038350 0.000018823 -0.000069390 31 1 0.000004337 0.000017622 -0.000007302 32 1 -0.000007505 0.000037034 -0.000012395 33 1 0.000074128 -0.000047511 -0.000010081 34 1 -0.000106945 0.000083560 -0.000059825 35 1 0.000074464 0.000128921 -0.000045349 36 1 0.000027817 0.000041406 0.000053629 37 1 0.000057156 -0.000038711 -0.000064380 38 1 -0.000034186 -0.000027620 0.000033298 39 1 0.000032243 -0.000039070 -0.000000142 40 1 -0.000038887 0.000050440 -0.000011187 41 1 0.000035290 -0.000011451 -0.000040688 42 1 -0.000004051 0.000033321 -0.000045976 43 1 -0.000021907 -0.000035396 0.000039256 44 1 -0.000045457 -0.000037617 -0.000051742 45 1 -0.000104139 0.000045881 0.000061198 46 1 0.000083937 0.000031860 -0.000161251 47 1 -0.000082286 0.000045004 0.000023886 48 1 -0.000049348 -0.000098746 0.000101014 49 1 0.000003620 0.000059960 -0.000008800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576654 RMS 0.000149057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000423096 RMS 0.000089244 Search for a local minimum. Step number 26 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 Trust test= 1.67D+00 RLast= 4.31D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00053 0.00185 0.00340 0.00354 0.00386 Eigenvalues --- 0.00608 0.00670 0.00973 0.01020 0.01398 Eigenvalues --- 0.01485 0.01817 0.01913 0.01969 0.01990 Eigenvalues --- 0.02000 0.02036 0.02053 0.02148 0.02158 Eigenvalues --- 0.02367 0.02492 0.02793 0.03172 0.03500 Eigenvalues --- 0.03721 0.03990 0.04478 0.04666 0.04776 Eigenvalues --- 0.04919 0.05287 0.05374 0.05418 0.05574 Eigenvalues --- 0.05893 0.05969 0.07005 0.07136 0.07296 Eigenvalues --- 0.07366 0.07434 0.07504 0.07743 0.07902 Eigenvalues --- 0.07954 0.09730 0.10100 0.11440 0.12714 Eigenvalues --- 0.13640 0.14908 0.15144 0.15578 0.15729 Eigenvalues --- 0.15911 0.15925 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16030 0.16077 Eigenvalues --- 0.16391 0.16563 0.16726 0.16907 0.17618 Eigenvalues --- 0.19073 0.19251 0.20024 0.20536 0.21826 Eigenvalues --- 0.22002 0.22023 0.22316 0.22663 0.23531 Eigenvalues --- 0.23764 0.24324 0.24762 0.24996 0.25086 Eigenvalues --- 0.25555 0.25776 0.26183 0.27336 0.28005 Eigenvalues --- 0.29033 0.29282 0.29482 0.29870 0.30321 Eigenvalues --- 0.31909 0.32673 0.32817 0.33679 0.33848 Eigenvalues --- 0.34808 0.34862 0.34917 0.34920 0.35353 Eigenvalues --- 0.36567 0.39234 0.39795 0.40574 0.41223 Eigenvalues --- 0.42759 0.43057 0.44751 0.45767 0.46445 Eigenvalues --- 0.46988 0.49610 0.50039 0.50047 0.50056 Eigenvalues --- 0.50058 0.50064 0.50069 0.50083 0.50303 Eigenvalues --- 0.50515 0.51075 0.53129 0.55197 0.56218 Eigenvalues --- 0.56902 0.57479 0.58984 0.61352 0.66602 Eigenvalues --- 0.74646 0.81823 0.87871 0.88950 0.92110 Eigenvalues --- 1.419241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32559819D-05. Quartic linear search produced a step of 1.98637. Iteration 1 RMS(Cart)= 0.01644203 RMS(Int)= 0.00036916 Iteration 2 RMS(Cart)= 0.00038774 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85969 0.00000 -0.00004 0.00007 0.00004 2.85973 R2 2.05200 -0.00002 0.00000 0.00001 0.00000 2.05201 R3 2.04545 0.00018 0.00020 0.00010 0.00029 2.04574 R4 2.04326 0.00010 0.00021 0.00013 0.00034 2.04360 R5 2.29931 -0.00022 -0.00012 -0.00011 -0.00024 2.29908 R6 2.52700 0.00026 0.00027 0.00029 0.00056 2.52756 R7 2.74934 0.00013 0.00012 0.00010 0.00022 2.74956 R8 1.91020 -0.00004 -0.00038 -0.00005 -0.00042 1.90978 R9 2.89985 0.00011 -0.00055 0.00030 -0.00025 2.89960 R10 2.88980 -0.00027 -0.00007 0.00017 0.00009 2.88989 R11 2.05080 0.00001 -0.00013 -0.00004 -0.00017 2.05063 R12 2.27863 -0.00004 0.00002 0.00002 0.00004 2.27867 R13 2.54295 -0.00016 0.00014 -0.00026 -0.00012 2.54283 R14 2.65433 -0.00020 -0.00038 0.00019 -0.00018 2.65414 R15 2.04319 -0.00002 -0.00004 -0.00009 -0.00013 2.04306 R16 2.04305 0.00002 0.00004 0.00013 0.00017 2.04322 R17 3.13131 0.00042 -0.00066 0.00045 -0.00020 3.13111 R18 2.72331 -0.00012 0.00042 -0.00003 0.00039 2.72370 R19 1.88729 0.00027 -0.00022 0.00012 -0.00010 1.88719 R20 2.04692 -0.00007 -0.00019 -0.00015 -0.00034 2.04658 R21 2.04405 0.00006 0.00042 0.00041 0.00083 2.04488 R22 2.05280 0.00007 0.00014 -0.00024 -0.00010 2.05269 R23 2.86524 -0.00004 -0.00010 0.00005 -0.00005 2.86520 R24 2.04975 0.00001 -0.00002 0.00002 0.00000 2.04975 R25 2.05133 0.00012 0.00001 0.00015 0.00016 2.05149 R26 2.04274 0.00006 0.00024 0.00001 0.00026 2.04300 R27 2.27625 0.00005 -0.00003 -0.00005 -0.00008 2.27617 R28 2.55073 -0.00012 0.00030 0.00010 0.00040 2.55113 R29 2.75478 -0.00019 -0.00207 -0.00029 -0.00236 2.75242 R30 1.88248 0.00003 0.00000 0.00003 0.00003 1.88251 R31 3.48573 0.00003 0.00030 0.00010 0.00039 3.48612 R32 2.89787 0.00017 -0.00019 0.00015 -0.00004 2.89783 R33 2.04162 0.00004 -0.00007 0.00020 0.00013 2.04176 R34 2.81874 -0.00012 -0.00044 -0.00013 -0.00057 2.81817 R35 2.78023 0.00013 0.00009 0.00007 0.00016 2.78039 R36 2.87186 -0.00004 0.00044 -0.00042 0.00002 2.87188 R37 2.04957 0.00006 0.00024 0.00006 0.00030 2.04987 R38 2.05118 0.00003 -0.00001 0.00003 0.00002 2.05120 R39 2.62957 0.00001 -0.00011 -0.00013 -0.00024 2.62933 R40 2.63265 -0.00001 0.00023 0.00000 0.00023 2.63288 R41 2.62088 -0.00003 0.00023 -0.00001 0.00022 2.62110 R42 2.02736 0.00004 0.00013 0.00012 0.00025 2.02761 R43 2.61675 -0.00002 -0.00021 -0.00004 -0.00025 2.61650 R44 2.03507 0.00005 0.00024 0.00004 0.00028 2.03535 R45 2.61662 -0.00001 -0.00025 0.00000 -0.00024 2.61637 R46 2.03400 0.00006 0.00021 0.00006 0.00027 2.03427 R47 2.61779 0.00001 0.00015 0.00008 0.00022 2.61801 R48 2.03471 0.00006 0.00022 0.00005 0.00027 2.03498 R49 2.03416 0.00006 0.00020 0.00005 0.00026 2.03442 A1 1.89331 0.00012 0.00067 0.00010 0.00076 1.89408 A2 1.89494 -0.00010 -0.00006 -0.00002 -0.00009 1.89485 A3 1.96145 0.00001 -0.00093 -0.00013 -0.00106 1.96039 A4 1.88188 -0.00002 0.00034 0.00005 0.00039 1.88227 A5 1.90586 -0.00003 -0.00031 -0.00036 -0.00067 1.90520 A6 1.92449 0.00003 0.00035 0.00037 0.00073 1.92522 A7 2.10973 0.00003 0.00011 0.00026 0.00037 2.11010 A8 2.01109 0.00007 -0.00041 0.00004 -0.00037 2.01072 A9 2.16185 -0.00010 0.00023 -0.00027 -0.00004 2.16181 A10 2.14958 -0.00016 -0.00019 -0.00041 -0.00060 2.14898 A11 2.03701 0.00010 0.00017 -0.00050 -0.00033 2.03668 A12 2.01118 0.00002 -0.00031 -0.00001 -0.00033 2.01085 A13 1.95773 0.00011 -0.00070 -0.00014 -0.00084 1.95689 A14 1.90540 -0.00022 -0.00040 0.00061 0.00021 1.90561 A15 1.89363 0.00004 -0.00028 -0.00040 -0.00068 1.89295 A16 1.92235 0.00013 0.00004 0.00067 0.00071 1.92307 A17 1.88132 -0.00007 0.00050 -0.00018 0.00032 1.88164 A18 1.90239 0.00002 0.00089 -0.00061 0.00028 1.90268 A19 2.13252 0.00023 0.00050 0.00067 0.00116 2.13368 A20 2.00834 -0.00025 0.00039 -0.00007 0.00032 2.00865 A21 2.14175 0.00002 -0.00076 -0.00062 -0.00139 2.14036 A22 1.91781 -0.00032 -0.00013 0.00013 0.00000 1.91781 A23 1.92330 0.00003 0.00027 -0.00017 0.00010 1.92340 A24 1.90540 0.00009 -0.00017 0.00004 -0.00012 1.90528 A25 1.94701 0.00008 0.00013 -0.00037 -0.00024 1.94677 A26 1.89768 0.00015 -0.00008 0.00051 0.00043 1.89810 A27 1.87154 -0.00001 -0.00003 -0.00013 -0.00016 1.87138 A28 2.08012 -0.00017 -0.00002 0.00050 0.00048 2.08060 A29 2.11507 0.00018 -0.00134 -0.00080 -0.00218 2.11289 A30 2.05360 -0.00013 -0.00059 0.00026 -0.00037 2.05323 A31 2.09463 -0.00006 -0.00053 0.00042 -0.00015 2.09448 A32 1.89776 -0.00014 -0.00089 -0.00059 -0.00149 1.89627 A33 1.92632 -0.00012 0.00215 0.00114 0.00328 1.92960 A34 1.95791 -0.00004 -0.00102 -0.00063 -0.00165 1.95625 A35 1.90082 0.00010 -0.00042 -0.00025 -0.00066 1.90015 A36 1.89591 0.00012 0.00051 0.00064 0.00115 1.89706 A37 1.88421 0.00010 -0.00033 -0.00030 -0.00063 1.88358 A38 1.95723 0.00012 -0.00013 -0.00006 -0.00018 1.95705 A39 1.89449 -0.00015 -0.00026 -0.00006 -0.00033 1.89417 A40 1.90492 0.00003 -0.00037 0.00006 -0.00031 1.90461 A41 1.89013 0.00000 0.00020 -0.00012 0.00008 1.89021 A42 1.91567 -0.00004 0.00004 -0.00004 0.00000 1.91568 A43 1.90049 0.00004 0.00055 0.00023 0.00078 1.90126 A44 2.11378 -0.00001 0.00001 0.00034 0.00035 2.11413 A45 1.99932 0.00002 -0.00027 0.00001 -0.00026 1.99906 A46 2.17009 -0.00001 0.00026 -0.00036 -0.00009 2.17000 A47 2.14806 0.00007 0.00023 -0.00035 -0.00012 2.14794 A48 2.03313 -0.00004 -0.00099 -0.00024 -0.00123 2.03190 A49 1.99725 0.00001 -0.00022 -0.00015 -0.00037 1.99688 A50 1.89715 -0.00013 0.00015 -0.00013 0.00002 1.89717 A51 1.96339 0.00010 0.00030 0.00029 0.00059 1.96398 A52 1.86621 0.00003 0.00086 -0.00025 0.00061 1.86682 A53 1.95884 0.00004 -0.00011 0.00025 0.00014 1.95898 A54 1.84684 0.00000 -0.00130 -0.00002 -0.00133 1.84551 A55 1.92550 -0.00005 0.00005 -0.00018 -0.00013 1.92537 A56 1.68068 -0.00017 0.00018 0.00036 0.00054 1.68122 A57 1.86570 0.00001 0.00018 0.00046 0.00064 1.86634 A58 1.90528 0.00013 -0.00057 -0.00004 -0.00061 1.90467 A59 1.91110 -0.00003 -0.00009 -0.00023 -0.00032 1.91078 A60 1.92243 -0.00020 -0.00039 -0.00053 -0.00092 1.92151 A61 2.12535 0.00018 0.00060 0.00009 0.00069 2.12604 A62 2.04910 0.00007 0.00108 -0.00092 0.00016 2.04926 A63 1.89459 0.00005 -0.00057 0.00110 0.00053 1.89512 A64 1.86875 -0.00006 -0.00003 -0.00028 -0.00031 1.86844 A65 1.89149 -0.00005 -0.00070 0.00042 -0.00027 1.89122 A66 1.89962 0.00000 0.00030 -0.00030 0.00000 1.89963 A67 1.85062 0.00000 -0.00019 0.00004 -0.00014 1.85048 A68 2.15265 -0.00002 0.00070 -0.00042 0.00028 2.15293 A69 2.07347 -0.00001 -0.00047 0.00022 -0.00025 2.07323 A70 2.05615 0.00003 -0.00026 0.00022 -0.00004 2.05611 A71 2.10820 -0.00001 0.00006 -0.00007 -0.00002 2.10818 A72 2.09794 -0.00002 0.00026 -0.00022 0.00004 2.09799 A73 2.07658 0.00003 -0.00031 0.00028 -0.00002 2.07656 A74 2.12109 -0.00002 0.00021 -0.00016 0.00005 2.12114 A75 2.07978 0.00002 -0.00015 0.00007 -0.00007 2.07971 A76 2.08231 0.00001 -0.00006 0.00009 0.00003 2.08234 A77 2.10727 -0.00001 0.00012 -0.00005 0.00006 2.10733 A78 2.08136 0.00001 -0.00014 0.00002 -0.00012 2.08124 A79 2.09453 0.00000 0.00002 0.00004 0.00006 2.09459 A80 2.09525 0.00000 -0.00001 0.00000 0.00000 2.09525 A81 2.09009 0.00000 0.00004 0.00000 0.00004 2.09013 A82 2.09784 0.00000 -0.00004 0.00000 -0.00004 2.09780 A83 2.07837 0.00002 -0.00011 0.00006 -0.00005 2.07832 A84 2.10258 -0.00001 0.00013 -0.00003 0.00010 2.10268 A85 2.10221 -0.00001 -0.00002 -0.00003 -0.00005 2.10216 D1 1.32877 -0.00006 0.00383 0.00588 0.00971 1.33848 D2 -1.77951 0.00000 0.00584 0.00504 0.01088 -1.76863 D3 -0.71186 -0.00004 0.00310 0.00578 0.00888 -0.70298 D4 2.46304 0.00001 0.00511 0.00494 0.01005 2.47309 D5 -2.84543 -0.00001 0.00331 0.00541 0.00872 -2.83671 D6 0.32948 0.00005 0.00531 0.00457 0.00989 0.33936 D7 -2.93753 0.00003 0.00071 0.00105 0.00176 -2.93577 D8 -0.24952 -0.00007 -0.00019 -0.00129 -0.00148 -0.25099 D9 0.23850 0.00008 0.00279 0.00017 0.00296 0.24146 D10 2.92651 -0.00001 0.00189 -0.00217 -0.00028 2.92623 D11 -1.48651 -0.00001 -0.00171 0.00012 -0.00159 -1.48810 D12 2.66095 -0.00009 -0.00102 -0.00106 -0.00208 2.65887 D13 0.58978 -0.00001 -0.00170 -0.00045 -0.00215 0.58763 D14 2.10258 0.00006 -0.00094 0.00254 0.00160 2.10418 D15 -0.03314 -0.00002 -0.00025 0.00135 0.00111 -0.03204 D16 -2.10432 0.00006 -0.00092 0.00197 0.00104 -2.10327 D17 -2.03533 0.00009 0.00862 -0.00069 0.00794 -2.02740 D18 1.14205 0.00001 0.00496 -0.00008 0.00488 1.14693 D19 0.09073 -0.00002 0.00766 0.00047 0.00813 0.09887 D20 -3.01507 -0.00010 0.00400 0.00108 0.00508 -3.01000 D21 2.16434 0.00003 0.00906 0.00001 0.00907 2.17341 D22 -0.94147 -0.00005 0.00540 0.00062 0.00601 -0.93546 D23 -1.02989 0.00009 0.00050 0.00066 0.00117 -1.02872 D24 1.12246 0.00000 0.00076 0.00017 0.00094 1.12339 D25 -3.10960 0.00005 0.00079 -0.00006 0.00072 -3.10888 D26 3.09647 0.00002 0.00162 -0.00001 0.00161 3.09808 D27 -1.03437 -0.00008 0.00188 -0.00050 0.00138 -1.03299 D28 1.01676 -0.00002 0.00190 -0.00074 0.00116 1.01792 D29 1.03580 0.00002 0.00045 0.00018 0.00063 1.03644 D30 -3.09503 -0.00008 0.00071 -0.00031 0.00040 -3.09463 D31 -1.04391 -0.00002 0.00073 -0.00054 0.00019 -1.04372 D32 -3.07051 0.00003 0.00939 -0.00051 0.00888 -3.06164 D33 -0.14187 -0.00005 -0.00389 -0.00109 -0.00497 -0.14684 D34 0.10708 -0.00006 0.00568 0.00007 0.00575 0.11282 D35 3.03572 -0.00013 -0.00760 -0.00051 -0.00810 3.02762 D36 1.92736 -0.00022 0.00212 -0.00175 0.00037 1.92772 D37 -0.21103 -0.00009 0.00178 -0.00138 0.00040 -0.21063 D38 -2.27139 -0.00021 0.00179 -0.00132 0.00048 -2.27092 D39 -3.10535 -0.00004 -0.00445 -0.00318 -0.00763 -3.11298 D40 -1.13993 -0.00013 -0.00443 -0.00319 -0.00761 -1.14754 D41 1.18984 0.00021 -0.00394 -0.00274 -0.00668 1.18316 D42 -2.96291 -0.00009 -0.03889 -0.02706 -0.06594 -3.02885 D43 -0.87895 -0.00013 -0.03867 -0.02705 -0.06571 -0.94466 D44 1.22300 -0.00011 -0.03828 -0.02707 -0.06535 1.15765 D45 0.39658 0.00000 -0.02529 -0.02644 -0.05174 0.34484 D46 2.48054 -0.00005 -0.02507 -0.02643 -0.05150 2.42904 D47 -1.70070 -0.00003 -0.02469 -0.02645 -0.05114 -1.75184 D48 -2.51709 0.00001 0.00430 0.00355 0.00785 -2.50924 D49 0.62362 -0.00007 0.00293 0.00375 0.00669 0.63030 D50 1.67860 0.00004 0.00431 0.00378 0.00809 1.68668 D51 -1.46388 -0.00004 0.00294 0.00398 0.00692 -1.45696 D52 -0.39051 0.00006 0.00401 0.00350 0.00752 -0.38299 D53 2.75020 -0.00002 0.00265 0.00371 0.00635 2.75655 D54 2.82148 0.00004 -0.00050 -0.00217 -0.00268 2.81881 D55 0.18298 -0.00003 0.00179 -0.00049 0.00129 0.18427 D56 -0.32102 -0.00005 -0.00192 -0.00196 -0.00388 -0.32491 D57 -2.95953 -0.00012 0.00037 -0.00028 0.00008 -2.95944 D58 -1.91834 0.00003 0.00168 0.00103 0.00272 -1.91562 D59 2.18450 0.00001 0.00150 0.00061 0.00211 2.18660 D60 0.06809 -0.00002 0.00068 0.00082 0.00150 0.06958 D61 0.72947 0.00009 -0.00077 -0.00064 -0.00140 0.72806 D62 -1.45088 0.00006 -0.00095 -0.00106 -0.00202 -1.45290 D63 2.71589 0.00004 -0.00177 -0.00085 -0.00263 2.71326 D64 -1.02329 -0.00007 -0.00291 -0.00185 -0.00476 -1.02805 D65 -2.95087 -0.00001 -0.00316 -0.00244 -0.00560 -2.95648 D66 0.95061 -0.00005 -0.00356 -0.00188 -0.00544 0.94517 D67 1.15973 -0.00001 -0.00248 -0.00140 -0.00388 1.15585 D68 -0.76785 0.00006 -0.00273 -0.00199 -0.00473 -0.77258 D69 3.13364 0.00001 -0.00314 -0.00143 -0.00457 3.12907 D70 -3.02239 -0.00004 -0.00332 -0.00149 -0.00481 -3.02720 D71 1.33321 0.00002 -0.00357 -0.00208 -0.00565 1.32756 D72 -1.04849 -0.00003 -0.00397 -0.00152 -0.00549 -1.05398 D73 -0.99867 -0.00007 0.00260 -0.00734 -0.00474 -1.00342 D74 1.15273 -0.00005 0.00199 -0.00653 -0.00454 1.14819 D75 -3.13959 -0.00007 0.00148 -0.00608 -0.00461 3.13898 D76 3.13837 -0.00001 0.00226 -0.00758 -0.00532 3.13305 D77 -0.99341 0.00001 0.00164 -0.00676 -0.00512 -0.99853 D78 0.99745 0.00000 0.00113 -0.00632 -0.00519 0.99227 D79 1.08351 0.00000 0.00392 -0.00759 -0.00366 1.07985 D80 -3.04827 0.00002 0.00331 -0.00677 -0.00346 -3.05173 D81 -1.05741 0.00001 0.00280 -0.00633 -0.00353 -1.06094 D82 -0.52602 0.00002 0.00010 0.00286 0.00296 -0.52305 D83 2.66246 0.00003 0.00092 0.00216 0.00309 2.66555 D84 -2.67900 -0.00005 0.00065 0.00170 0.00236 -2.67664 D85 0.50948 -0.00004 0.00148 0.00100 0.00248 0.51197 D86 1.59902 -0.00001 0.00109 0.00158 0.00267 1.60169 D87 -1.49569 -0.00001 0.00191 0.00088 0.00279 -1.49289 D88 -3.08991 0.00000 0.00056 -0.00066 -0.00010 -3.09002 D89 0.08490 -0.00001 0.00019 -0.00050 -0.00031 0.08458 D90 0.00523 -0.00001 -0.00026 0.00003 -0.00023 0.00500 D91 -3.10315 -0.00002 -0.00063 0.00019 -0.00044 -3.10359 D92 3.08843 0.00000 -0.00035 0.00039 0.00004 3.08847 D93 -0.05214 0.00000 -0.00048 0.00045 -0.00003 -0.05217 D94 -0.00887 0.00001 0.00040 -0.00026 0.00015 -0.00873 D95 3.13374 0.00001 0.00027 -0.00019 0.00008 3.13382 D96 0.00203 0.00000 -0.00007 0.00021 0.00014 0.00217 D97 -3.13344 0.00000 -0.00008 0.00012 0.00004 -3.13340 D98 3.11081 0.00001 0.00030 0.00005 0.00035 3.11116 D99 -0.02467 0.00001 0.00030 -0.00005 0.00025 -0.02442 D100 0.00523 0.00000 -0.00020 0.00024 0.00003 0.00527 D101 -3.14091 0.00000 -0.00019 0.00011 -0.00008 -3.14099 D102 -3.13738 0.00000 -0.00007 0.00017 0.00010 -3.13728 D103 -0.00033 0.00000 -0.00006 0.00004 -0.00002 -0.00035 D104 -0.00582 0.00000 0.00028 -0.00023 0.00005 -0.00578 D105 -3.14045 0.00000 -0.00001 -0.00006 -0.00007 -3.14052 D106 3.12961 0.00000 0.00028 -0.00014 0.00014 3.12975 D107 -0.00502 0.00000 -0.00001 0.00003 0.00003 -0.00499 D108 0.00224 0.00000 -0.00014 0.00001 -0.00013 0.00210 D109 3.13686 0.00000 0.00015 -0.00016 -0.00001 3.13685 D110 -3.13479 0.00000 -0.00015 0.00014 -0.00001 -3.13480 D111 -0.00016 0.00000 0.00013 -0.00003 0.00010 -0.00006 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.103057 0.001800 NO RMS Displacement 0.016436 0.001200 NO Predicted change in Energy=-1.484248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544561 -3.568754 -1.608218 2 6 0 0.672040 -3.152257 -0.810407 3 8 0 1.791752 -3.463527 -1.170290 4 7 0 0.412055 -2.470803 0.310755 5 6 0 1.436892 -1.775204 1.074227 6 6 0 2.150743 -2.705005 2.064315 7 8 0 2.087968 -2.544276 3.257723 8 6 0 0.799083 -0.601458 1.818647 9 8 0 0.196491 0.275114 0.901502 10 1 0 -0.523945 -2.103390 0.411976 11 7 0 2.881034 -3.685118 1.501542 12 6 0 3.525349 -4.689863 2.309475 13 1 0 2.801891 -3.813321 0.514316 14 6 0 -0.576984 4.954490 0.926894 15 6 0 -1.421020 3.976759 0.132856 16 8 0 -2.539920 4.258046 -0.213206 17 7 0 -0.812386 2.802844 -0.139141 18 6 0 -1.539232 1.602505 -0.529422 19 15 0 -1.456101 0.384745 0.853817 20 8 0 -1.965680 -0.936039 0.384907 21 8 0 -1.934518 1.002449 2.100547 22 6 0 -1.034039 1.013774 -1.852183 23 6 0 -1.061613 1.915463 -3.075208 24 6 0 -1.995394 2.930994 -3.256030 25 6 0 -0.143416 1.687159 -4.097931 26 6 0 -2.009612 3.683224 -4.421271 27 6 0 -0.157913 2.433556 -5.264026 28 6 0 -1.096123 3.438875 -5.432577 29 1 0 0.046167 2.628389 0.335023 30 1 0 -0.744122 -4.617688 -1.410631 31 1 0 2.180575 -1.393055 0.382535 32 1 0 0.087646 -0.963909 2.547585 33 1 0 1.566420 -0.065050 2.359484 34 1 0 4.145937 -5.303960 1.668657 35 1 0 4.149621 -4.228434 3.063346 36 1 0 0.470926 4.907765 0.650788 37 1 0 -0.017460 0.663524 -1.708776 38 1 0 -2.697909 3.163006 -2.478920 39 1 0 0.593750 0.911136 -3.977772 40 1 0 -2.738165 4.467962 -4.531827 41 1 0 0.564988 2.232338 -6.036399 42 1 0 -1.110404 4.026020 -6.334827 43 1 0 -1.629822 0.129444 -2.055160 44 1 0 -2.580383 1.878306 -0.614939 45 1 0 2.807569 -5.329193 2.815404 46 1 0 -0.317286 -3.466999 -2.661749 47 1 0 -1.420441 -2.987057 -1.355340 48 1 0 -0.663181 4.708074 1.980641 49 1 0 -0.952265 5.955999 0.768987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513305 0.000000 3 O 2.379331 1.216618 0.000000 4 N 2.408956 1.337526 2.254453 0.000000 5 C 3.786620 2.456240 2.830939 1.455004 0.000000 6 C 4.636618 3.263529 3.341691 2.480495 1.534401 7 O 5.626468 4.350192 4.532115 3.390973 2.404792 8 C 4.727963 3.665329 4.255653 2.432690 1.529262 9 O 4.650073 3.860525 4.562304 2.817004 2.402547 10 H 2.495776 2.006171 3.117048 1.010610 2.095510 11 N 4.628051 3.241713 2.893843 2.998065 2.432265 12 C 5.759286 4.498808 4.076521 4.314129 3.792457 13 H 3.970353 2.593870 1.995152 2.748655 2.516077 14 C 8.892330 8.384368 8.992892 7.516169 7.026108 15 C 7.793221 7.489561 8.208408 6.705436 6.491451 16 O 8.196726 8.098514 8.905172 7.366553 7.339798 17 N 6.544248 6.173925 6.863834 5.432589 5.243095 18 C 5.375416 5.251327 6.096790 4.594046 4.778904 19 P 4.745806 4.450731 5.427224 3.455297 3.617094 20 O 3.594901 3.646638 4.788020 2.831012 3.571675 21 O 6.048373 5.703453 6.672961 4.557767 4.487215 22 C 4.615048 4.620802 5.338193 4.348766 4.737908 23 C 5.700530 5.815209 6.379964 5.733740 6.089447 24 C 6.860534 7.078292 7.718983 6.906314 7.258100 25 C 5.829598 5.907006 6.232618 6.085533 6.421569 26 C 7.915227 8.182505 8.723262 8.131948 8.477814 27 C 7.038619 7.191999 7.438781 7.446864 7.773707 28 C 8.002300 8.242200 8.611043 8.377634 8.714430 29 H 6.521482 5.926179 6.513408 5.112360 4.676769 30 H 1.085877 2.124447 2.796518 2.984801 4.360167 31 H 4.015362 2.606450 2.617118 2.072283 1.085146 32 H 4.945261 4.050493 4.793190 2.716501 2.156258 33 H 5.698671 4.514308 4.905072 3.364149 2.143197 34 H 5.979099 4.779492 4.121771 4.879810 4.488250 35 H 6.655376 5.315796 4.905945 4.963408 4.163392 36 H 8.830951 8.193869 8.668301 7.386634 6.765683 37 H 4.266161 3.980284 4.538256 3.753265 3.975883 38 H 7.121210 7.350037 8.110519 7.013841 7.355770 39 H 5.194223 5.152620 5.334308 5.464613 5.783598 40 H 8.828828 9.140361 9.732862 9.028895 9.372090 41 H 7.381908 7.504420 7.591236 7.901221 8.208631 42 H 8.963347 9.231683 9.549255 9.417555 9.748692 43 H 3.879976 4.197325 5.039802 4.065476 4.777602 44 H 5.899291 5.993582 6.925255 5.359696 5.686819 45 H 5.822744 4.737725 4.516453 4.492454 4.188232 46 H 1.082560 2.122568 2.583119 3.218715 4.460586 47 H 1.081427 2.168576 3.252608 2.529908 3.941540 48 H 9.022188 8.447341 9.095611 7.448552 6.874940 49 H 9.825388 9.385797 10.000895 8.548821 8.097700 6 7 8 9 10 6 C 0.000000 7 O 1.205818 0.000000 8 C 2.512418 2.739836 0.000000 9 O 3.748645 4.132605 1.404511 0.000000 10 H 3.200956 3.887768 2.446411 2.532972 0.000000 11 N 1.345608 2.239340 3.734171 4.821852 3.909334 12 C 2.426790 2.751142 4.938471 6.141228 5.165958 13 H 2.013667 3.105872 4.003571 4.863468 3.741058 14 C 8.209877 8.292540 5.792870 4.742939 7.076838 15 C 7.818823 8.037518 5.360114 4.112096 6.152306 16 O 8.699051 8.929517 6.236357 4.959261 6.702454 17 N 6.631120 6.967240 4.244884 2.913793 4.945510 18 C 6.236828 6.685420 3.979774 2.611943 3.956097 19 P 4.901140 5.188289 2.643737 1.656911 2.693502 20 O 4.784829 5.222218 3.132327 2.531550 1.855275 21 O 5.516872 5.486228 3.181911 2.551063 3.806209 22 C 6.269857 6.965470 4.409569 3.105254 3.886299 23 C 7.621197 8.361528 5.809208 4.481941 5.347964 24 C 8.789824 9.438294 6.785254 5.398438 6.400348 25 C 7.907436 8.774381 6.413421 5.206125 5.903586 26 C 10.009038 10.702283 8.073651 6.694327 7.684555 27 C 9.243337 10.121413 7.764755 6.542034 7.275635 28 C 10.222171 11.020791 8.514479 7.197277 8.074831 29 H 5.988721 6.282323 3.633171 2.425159 4.766622 30 H 4.910586 5.840659 5.379575 5.492743 3.113209 31 H 2.133187 3.098482 2.144193 2.643616 2.796403 32 H 2.742505 2.646345 1.081140 2.063156 2.496655 33 H 2.719912 2.688012 1.081224 2.029318 3.509594 34 H 3.300290 3.791599 5.773860 6.878424 5.799197 35 H 2.704517 2.669192 5.092184 6.370459 5.778217 36 H 7.923011 8.058775 5.641199 4.647540 7.085415 37 H 5.503118 6.276059 3.835314 2.647676 3.522774 38 H 8.864759 9.401423 6.698449 5.305160 6.388923 39 H 7.211624 8.156282 5.994045 4.936563 5.441185 40 H 10.902383 11.538636 8.862261 7.464130 8.516257 41 H 9.618396 10.560124 8.353859 7.218102 7.846392 42 H 11.246659 12.058829 9.567592 8.254800 9.134164 43 H 6.268719 7.014090 4.630354 3.478288 3.506461 44 H 7.111166 7.506679 4.846892 3.546949 4.597543 45 H 2.807476 2.910195 5.232496 6.472172 5.223146 46 H 5.385860 6.455758 5.434295 5.192701 3.368965 47 H 4.952469 5.812516 4.548798 4.283639 2.169788 48 H 7.929622 7.861065 5.509591 4.642705 6.991148 49 H 9.290830 9.364374 6.867987 5.797384 8.078656 11 12 13 14 15 11 N 0.000000 12 C 1.441322 0.000000 13 H 0.998657 2.124692 0.000000 14 C 9.323676 10.571387 9.405399 0.000000 15 C 8.892994 10.213451 8.869264 1.516196 0.000000 16 O 9.768365 11.100292 9.706246 2.374443 1.204499 17 N 7.643746 8.997352 7.567275 2.412763 1.349998 18 C 7.184882 8.561730 7.018968 3.779230 2.467725 19 P 5.982814 7.258473 5.989116 4.654112 3.663821 20 O 5.682865 6.924346 5.570030 6.076229 4.949320 21 O 6.746972 7.890261 6.938396 4.340390 3.603056 22 C 6.975303 8.404695 6.604205 4.843698 3.587397 23 C 8.237574 9.678087 7.786547 5.048502 3.830116 24 C 9.496683 10.933020 9.094792 4.858321 3.592782 25 C 8.328431 9.756080 7.759055 6.009351 4.977359 26 C 10.643806 12.085004 10.183750 5.680793 4.601377 27 C 9.614899 11.030297 9.009615 6.697628 5.753543 28 C 10.707524 12.139759 10.156495 6.558161 5.600797 29 H 7.018376 8.340263 7.008694 2.479793 2.002901 30 H 4.742594 5.663284 4.114199 9.854875 8.758144 31 H 2.645066 4.048513 2.502217 6.942030 6.470606 32 H 4.037599 5.075159 4.429499 6.172181 5.702385 33 H 3.945779 5.022828 4.356670 5.642896 5.497172 34 H 2.061203 1.083001 2.315377 11.317774 10.930757 35 H 2.084163 1.082105 2.913116 10.546626 10.341423 36 H 8.964934 10.207606 9.028254 1.084682 2.171287 37 H 6.133360 7.573414 5.738730 5.066775 4.042167 38 H 9.688420 11.105189 9.374241 4.394008 3.018942 39 H 7.508669 8.915994 6.882967 6.463365 5.509502 40 H 11.595243 13.034600 11.168502 5.891099 4.871901 41 H 9.859053 11.239850 9.190517 7.563179 6.711702 42 H 11.696234 13.121767 11.120794 7.340244 6.475325 43 H 6.895566 8.297683 6.464339 5.769071 4.430897 44 H 8.078258 9.432550 7.914462 3.981678 2.511339 45 H 2.105852 1.086239 2.755522 10.989805 10.567771 46 H 5.254505 6.401118 4.465041 9.157909 8.027303 47 H 5.210735 6.386804 4.691100 8.305912 7.121058 48 H 9.123414 10.294326 9.315096 1.085603 2.126841 49 H 10.401056 11.651460 10.468914 1.081106 2.131146 16 17 18 19 20 16 O 0.000000 17 N 2.259972 0.000000 18 C 2.855393 1.456516 0.000000 19 P 4.161210 2.692126 1.844777 0.000000 20 O 5.259849 3.947653 2.731677 1.491314 0.000000 21 O 4.039663 3.084933 2.726363 1.471319 2.588847 22 C 3.934365 2.486848 1.533467 2.810026 3.110352 23 C 3.982982 3.077344 2.609040 4.235086 4.573925 24 C 3.363979 3.336305 3.067142 4.864675 5.311426 25 C 5.238681 4.167048 3.832717 5.285757 5.504330 26 C 4.280123 4.532665 4.438145 6.246030 6.666247 27 C 5.874819 5.179686 5.001516 6.581103 6.821483 28 C 5.476991 5.339054 5.254477 6.998289 7.330697 29 H 3.105509 0.996183 2.076823 2.749527 4.093307 30 H 9.134407 7.528988 6.332420 5.537055 4.274424 31 H 7.387349 5.180302 4.862305 4.075303 4.171367 32 H 6.464896 4.713490 4.324487 2.659111 2.982298 33 H 6.493837 4.486275 4.557587 3.406609 4.139241 34 H 11.818378 9.673334 9.211512 8.025469 7.620933 35 H 11.291860 9.182392 8.903420 7.588647 7.443844 36 H 3.199033 2.588739 4.044548 4.920607 6.337017 37 H 4.638979 2.769901 2.142044 2.951997 3.276839 38 H 2.521415 3.026463 2.752860 4.513087 5.053695 39 H 5.932424 4.504538 4.113237 5.274773 5.384766 40 H 4.328262 5.077098 5.066313 6.879063 7.346715 41 H 6.903154 6.082786 5.928847 7.414410 7.594476 42 H 6.290596 6.322301 6.305556 8.065667 8.396924 43 H 4.611554 3.389159 2.122732 2.925321 2.683650 44 H 2.413750 2.051089 1.080451 2.377389 3.049277 45 H 11.387856 9.378883 8.839173 7.394308 6.927556 46 H 8.403082 6.776401 5.633813 5.337793 4.290114 47 H 7.419516 5.947422 4.664797 4.031215 2.744525 48 H 2.921924 2.854057 4.088085 4.537580 6.008235 49 H 2.523568 3.284303 4.580754 5.594634 6.976727 21 22 23 24 25 21 O 0.000000 22 C 4.054018 0.000000 23 C 5.327664 1.519735 0.000000 24 C 5.693498 2.563343 1.391383 0.000000 25 C 6.488298 2.507996 1.393259 2.384480 0.000000 26 C 7.051688 3.831177 2.415691 1.387025 2.751638 27 C 7.709820 3.797901 2.424050 2.766917 1.384593 28 C 7.961598 4.324835 2.806985 2.409147 2.399466 29 H 3.111892 2.925354 3.655834 4.141885 4.535740 30 H 6.732857 5.656181 6.749347 7.871073 6.879937 31 H 5.062015 4.595708 5.780490 7.026754 5.912971 32 H 2.855793 4.952510 6.420855 7.293235 7.158522 33 H 3.669219 5.066003 6.353335 7.293614 6.905938 34 H 8.770932 8.896192 10.086769 11.392233 10.026357 35 H 8.081205 8.860784 10.128488 11.355753 10.232707 36 H 4.810349 4.867540 5.018525 5.025295 5.770619 37 H 4.277958 1.084746 2.127144 3.383436 2.602259 38 H 5.120771 2.789348 2.142285 1.072967 3.365227 39 H 6.583801 2.679247 2.136240 3.362202 1.077062 40 H 7.526222 4.692117 3.383462 2.131112 3.828035 41 H 8.600585 4.642140 3.393361 3.843713 2.134647 42 H 8.998704 5.401255 3.883548 3.385451 3.377727 43 H 4.257332 1.085447 2.133828 3.069921 2.967961 44 H 2.925429 2.160872 2.891533 2.902710 4.255182 45 H 7.942802 8.762279 10.107172 11.320842 10.282592 46 H 6.728363 4.609388 5.449392 6.641049 5.353335 47 H 5.303168 4.050037 5.207821 6.242317 5.567845 48 H 3.919482 5.336284 5.789563 5.688193 6.807725 49 H 5.222598 5.594892 5.578147 5.141940 6.524119 26 27 28 29 30 26 C 0.000000 27 C 2.387613 0.000000 28 C 1.384525 1.385392 0.000000 29 H 5.287839 5.606154 5.935228 0.000000 30 H 8.920233 8.056820 9.011557 7.495166 0.000000 31 H 8.148793 7.210765 8.240135 4.553017 4.708244 32 H 8.634772 8.521991 9.190691 4.219212 5.450635 33 H 8.533241 8.205746 8.948902 3.696515 6.346566 34 H 12.479883 11.245194 12.423521 9.028226 5.819421 35 H 12.511993 11.501395 12.589129 8.443820 6.642041 36 H 5.777400 6.442218 6.451404 2.340018 9.821408 37 H 4.521602 3.973983 4.767890 2.835817 5.339301 38 H 2.125348 3.839335 3.371337 3.966616 8.093067 39 H 3.828662 2.130073 3.370696 4.674292 6.240834 40 H 1.076488 3.366396 2.136978 5.901082 9.811581 41 H 3.367830 1.076864 2.140005 6.404768 8.368654 42 H 2.141911 2.142380 1.076567 6.912158 9.954675 43 H 4.286266 4.215717 4.758583 3.842739 4.871873 44 H 4.251078 5.271686 5.277124 2.892026 6.797273 45 H 12.521915 11.590149 12.654920 8.780703 5.565979 46 H 7.555500 6.450876 7.481656 6.801948 1.752589 47 H 7.364760 6.801092 7.617194 6.044957 1.766189 48 H 6.621757 7.610120 7.533533 2.745237 9.923565 49 H 5.763876 7.031063 6.694476 3.501169 10.798006 31 32 33 34 35 31 H 0.000000 32 H 3.041704 0.000000 33 H 2.459494 1.740719 0.000000 34 H 4.562010 6.006520 5.880249 0.000000 35 H 4.370728 5.236676 4.949962 1.761228 0.000000 36 H 6.534156 6.182338 5.371093 10.900509 10.140186 37 H 3.665304 4.558091 4.426086 8.021957 8.004309 38 H 7.262591 7.075061 7.212143 11.650328 11.499512 39 H 5.180694 6.808246 6.485356 9.117435 9.414709 40 H 9.093760 9.359941 9.304183 13.465784 13.444536 41 H 7.546941 9.172167 8.761947 11.357240 11.721627 42 H 9.236875 10.258262 9.974632 13.369121 13.569433 43 H 4.772786 5.032929 5.453703 8.760598 8.865222 44 H 5.862037 5.019773 5.460751 10.101640 9.803826 45 H 4.669599 5.150283 5.427663 1.762638 1.753354 46 H 4.450643 5.793668 6.350937 6.484382 7.301353 47 H 4.304460 4.647610 5.591010 6.745159 7.217437 48 H 6.918430 5.749483 5.281795 11.111516 10.207669 49 H 7.998289 7.220107 6.717625 12.393053 11.619639 36 37 38 39 40 36 H 0.000000 37 H 4.880537 0.000000 38 H 4.783385 3.745042 0.000000 39 H 6.116510 2.362886 4.260574 0.000000 40 H 6.111562 5.463113 2.432891 4.905063 0.000000 41 H 7.203140 4.639908 4.916127 2.446293 4.262930 42 H 7.216432 5.822478 4.258284 4.261730 2.468953 43 H 5.879426 1.733475 3.243899 3.041669 5.117133 44 H 4.482206 3.039860 2.266868 4.724318 4.698215 45 H 10.721044 8.022571 11.421804 9.486303 13.443259 46 H 9.040512 4.249621 7.046827 4.661542 8.504202 47 H 8.362418 3.926833 6.381037 5.111753 8.209980 48 H 1.759144 5.512453 5.139556 7.176302 6.839258 49 H 1.771508 5.918062 4.625687 7.097361 5.788119 41 42 43 44 45 41 H 0.000000 42 H 2.472507 0.000000 43 H 5.008954 5.811080 0.000000 44 H 6.277812 6.284157 2.456893 0.000000 45 H 11.855815 13.660060 8.556257 9.630437 0.000000 46 H 6.682000 8.382474 3.876223 6.154943 6.575081 47 H 7.286723 8.606663 3.200963 5.056225 6.384103 48 H 8.480012 8.355370 6.179477 4.291886 10.653153 49 H 7.904492 7.363016 6.510272 4.603651 12.069786 46 47 48 49 46 H 0.000000 47 H 1.775950 0.000000 48 H 9.407617 8.421239 0.000000 49 H 10.048187 9.203815 1.763233 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229707 2.677401 1.898737 2 6 0 -2.765952 2.004469 0.653868 3 8 0 -3.280982 2.655379 -0.235637 4 7 0 -2.664812 0.670858 0.638760 5 6 0 -2.889916 -0.130189 -0.554843 6 6 0 -4.374827 -0.458580 -0.758765 7 8 0 -4.794568 -1.588463 -0.724437 8 6 0 -2.073137 -1.419299 -0.456294 9 8 0 -0.708860 -1.111647 -0.326868 10 1 0 -2.054773 0.254002 1.328266 11 7 0 -5.163219 0.600867 -1.016974 12 6 0 -6.592288 0.453593 -1.133086 13 1 0 -4.760404 1.510460 -0.929254 14 6 0 3.254208 -3.359381 -1.644917 15 6 0 3.201166 -2.373836 -0.493944 16 8 0 4.029900 -2.391814 0.379952 17 7 0 2.169916 -1.504267 -0.547515 18 6 0 1.702905 -0.753029 0.609628 19 15 0 0.053774 -1.408232 1.113888 20 8 0 -0.556048 -0.496155 2.123961 21 8 0 0.131314 -2.861804 1.328119 22 6 0 1.673842 0.759001 0.355779 23 6 0 2.976551 1.424532 -0.056062 24 6 0 4.228766 0.966057 0.341060 25 6 0 2.923235 2.584668 -0.825746 26 6 0 5.381367 1.649980 -0.016145 27 6 0 4.071782 3.271897 -1.180218 28 6 0 5.311874 2.806442 -0.774221 29 1 0 1.466710 -1.692003 -1.227689 30 1 0 -3.067707 2.937575 2.538419 31 1 0 -2.553794 0.436282 -1.417208 32 1 0 -2.424380 -2.021600 0.369978 33 1 0 -2.214731 -1.999008 -1.357923 34 1 0 -7.012959 1.398826 -1.453184 35 1 0 -6.837928 -0.304602 -1.865038 36 1 0 2.934965 -2.912708 -2.580386 37 1 0 0.928414 0.967668 -0.404135 38 1 0 4.317087 0.057544 0.905028 39 1 0 1.965620 2.954958 -1.151205 40 1 0 6.337816 1.268881 0.298172 41 1 0 3.997276 4.166071 -1.775649 42 1 0 6.209311 3.333337 -1.049877 43 1 0 1.313205 1.227713 1.265969 44 1 0 2.372000 -0.983542 1.426053 45 1 0 -7.051498 0.169515 -0.190568 46 1 0 -1.736115 3.596134 1.608509 47 1 0 -1.547944 2.042304 2.447677 48 1 0 2.591262 -4.188982 -1.419533 49 1 0 4.263493 -3.733875 -1.744360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2873089 0.1057201 0.0874041 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2653.3707520681 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74078918 A.U. after 11 cycles Convg = 0.2944D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037933 -0.000000637 0.000193074 2 6 0.000118146 -0.000074478 -0.000345054 3 8 -0.000109997 0.000071737 0.000139724 4 7 -0.000234850 0.000002519 0.000302545 5 6 0.000013749 0.000132824 -0.000118024 6 6 -0.000027514 -0.000094034 0.000350515 7 8 0.000002563 0.000009338 -0.000146186 8 6 -0.000050629 -0.000143444 -0.000151227 9 8 0.000691795 0.000067100 0.000040970 10 1 -0.000058441 0.000074155 -0.000090617 11 7 0.000050135 0.000041660 0.000369880 12 6 -0.000108123 -0.000252136 -0.000019510 13 1 -0.000011014 -0.000029194 -0.000299089 14 6 -0.000098827 0.000074037 -0.000247464 15 6 0.000118247 -0.000163270 0.000131242 16 8 0.000004048 0.000018975 -0.000051021 17 7 0.000037657 0.000557036 0.000410080 18 6 -0.000181033 -0.000445967 -0.000028593 19 15 -0.000600635 -0.000138046 -0.000013378 20 8 0.000109357 -0.000190599 -0.000031781 21 8 -0.000044604 0.000144361 0.000066007 22 6 0.000091690 0.000006110 -0.000121517 23 6 0.000055376 -0.000077728 -0.000053337 24 6 -0.000082344 0.000103911 -0.000002321 25 6 0.000037525 -0.000061238 0.000071166 26 6 -0.000077051 0.000017555 0.000069849 27 6 0.000023466 0.000044653 -0.000057434 28 6 0.000048915 -0.000034396 -0.000038836 29 1 0.000156995 0.000048337 -0.000154385 30 1 0.000020253 0.000005250 -0.000045010 31 1 0.000063030 0.000088022 0.000010314 32 1 -0.000020544 0.000001597 0.000030821 33 1 0.000065951 -0.000025227 -0.000039248 34 1 -0.000042787 0.000061973 -0.000047868 35 1 0.000056754 0.000138915 -0.000018174 36 1 0.000031531 0.000013696 0.000046510 37 1 -0.000051135 0.000005985 0.000002822 38 1 0.000050961 -0.000028924 -0.000037079 39 1 -0.000044950 0.000037837 -0.000014622 40 1 0.000036364 -0.000026418 -0.000006820 41 1 -0.000038784 0.000006168 0.000032390 42 1 -0.000005485 -0.000018263 0.000043321 43 1 -0.000023553 -0.000022756 -0.000005501 44 1 -0.000009170 -0.000025680 -0.000097219 45 1 0.000045001 0.000141406 -0.000054263 46 1 0.000011896 0.000017444 -0.000030550 47 1 -0.000019167 -0.000028913 -0.000070641 48 1 -0.000023060 -0.000018371 0.000062725 49 1 0.000060223 -0.000032880 0.000062818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691795 RMS 0.000142264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000622986 RMS 0.000100516 Search for a local minimum. Step number 27 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 Trust test= 1.13D+00 RLast= 1.52D-01 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00048 0.00174 0.00340 0.00357 0.00386 Eigenvalues --- 0.00611 0.00671 0.00982 0.01030 0.01399 Eigenvalues --- 0.01485 0.01788 0.01913 0.01968 0.01990 Eigenvalues --- 0.02000 0.02037 0.02053 0.02148 0.02157 Eigenvalues --- 0.02358 0.02502 0.02768 0.03161 0.03568 Eigenvalues --- 0.03701 0.04001 0.04503 0.04682 0.04758 Eigenvalues --- 0.04923 0.05288 0.05368 0.05411 0.05567 Eigenvalues --- 0.05883 0.05973 0.07021 0.07120 0.07286 Eigenvalues --- 0.07369 0.07431 0.07502 0.07725 0.07947 Eigenvalues --- 0.07977 0.09752 0.10109 0.11437 0.12753 Eigenvalues --- 0.13617 0.14912 0.15138 0.15568 0.15786 Eigenvalues --- 0.15895 0.15908 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16014 0.16032 0.16082 Eigenvalues --- 0.16389 0.16538 0.16739 0.16822 0.17649 Eigenvalues --- 0.19082 0.19256 0.19992 0.20427 0.21944 Eigenvalues --- 0.22006 0.22016 0.22419 0.22604 0.23524 Eigenvalues --- 0.23743 0.24318 0.24837 0.24987 0.25149 Eigenvalues --- 0.25593 0.25796 0.26155 0.27325 0.27912 Eigenvalues --- 0.29047 0.29309 0.29487 0.29857 0.30208 Eigenvalues --- 0.31328 0.32673 0.32746 0.33674 0.33811 Eigenvalues --- 0.34810 0.34862 0.34917 0.34921 0.35356 Eigenvalues --- 0.36530 0.39248 0.39783 0.40780 0.41277 Eigenvalues --- 0.42851 0.43296 0.44773 0.45709 0.46450 Eigenvalues --- 0.46992 0.49436 0.50040 0.50045 0.50055 Eigenvalues --- 0.50058 0.50064 0.50074 0.50084 0.50352 Eigenvalues --- 0.50533 0.51025 0.53144 0.55225 0.55854 Eigenvalues --- 0.56291 0.57306 0.58970 0.60420 0.66123 Eigenvalues --- 0.74641 0.84957 0.88194 0.88962 0.91788 Eigenvalues --- 1.420321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.90576631D-06. Quartic linear search produced a step of 0.16204. Iteration 1 RMS(Cart)= 0.00680891 RMS(Int)= 0.00005192 Iteration 2 RMS(Cart)= 0.00005454 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85973 0.00000 0.00001 -0.00002 -0.00002 2.85972 R2 2.05201 -0.00002 0.00000 0.00000 0.00000 2.05201 R3 2.04574 0.00003 0.00005 0.00004 0.00009 2.04583 R4 2.04360 -0.00002 0.00005 0.00001 0.00007 2.04367 R5 2.29908 -0.00016 -0.00004 -0.00013 -0.00017 2.29890 R6 2.52756 0.00013 0.00009 0.00019 0.00029 2.52784 R7 2.74956 0.00016 0.00004 0.00007 0.00011 2.74966 R8 1.90978 0.00007 -0.00007 0.00005 -0.00002 1.90976 R9 2.89960 0.00006 -0.00004 0.00009 0.00005 2.89964 R10 2.88989 -0.00039 0.00001 -0.00043 -0.00041 2.88948 R11 2.05063 0.00007 -0.00003 0.00013 0.00010 2.05073 R12 2.27867 -0.00014 0.00001 0.00001 0.00002 2.27868 R13 2.54283 -0.00005 -0.00002 -0.00027 -0.00029 2.54254 R14 2.65414 -0.00026 -0.00003 -0.00027 -0.00030 2.65384 R15 2.04306 0.00003 -0.00002 0.00008 0.00006 2.04312 R16 2.04322 0.00001 0.00003 0.00003 0.00006 2.04328 R17 3.13111 0.00040 -0.00003 0.00071 0.00067 3.13178 R18 2.72370 -0.00016 0.00006 -0.00022 -0.00015 2.72355 R19 1.88719 0.00030 -0.00002 0.00016 0.00015 1.88733 R20 2.04658 -0.00003 -0.00006 -0.00005 -0.00010 2.04647 R21 2.04488 0.00008 0.00013 0.00028 0.00041 2.04530 R22 2.05269 -0.00014 -0.00002 -0.00026 -0.00027 2.05242 R23 2.86520 -0.00003 -0.00001 -0.00010 -0.00011 2.86509 R24 2.04975 0.00002 0.00000 0.00004 0.00004 2.04979 R25 2.05149 0.00007 0.00003 0.00010 0.00012 2.05161 R26 2.04300 -0.00006 0.00004 -0.00005 -0.00001 2.04299 R27 2.27617 0.00002 -0.00001 0.00001 0.00000 2.27617 R28 2.55113 -0.00013 0.00006 -0.00010 -0.00003 2.55109 R29 2.75242 0.00062 -0.00038 0.00047 0.00009 2.75250 R30 1.88251 0.00005 0.00000 0.00004 0.00005 1.88256 R31 3.48612 -0.00003 0.00006 -0.00012 -0.00005 3.48607 R32 2.89783 0.00013 -0.00001 0.00021 0.00020 2.89804 R33 2.04176 0.00001 0.00002 -0.00004 -0.00002 2.04174 R34 2.81817 0.00014 -0.00009 0.00004 -0.00005 2.81812 R35 2.78039 0.00013 0.00003 0.00008 0.00011 2.78050 R36 2.87188 -0.00003 0.00000 0.00013 0.00013 2.87201 R37 2.04987 -0.00005 0.00005 -0.00005 0.00000 2.04987 R38 2.05120 0.00003 0.00000 0.00006 0.00007 2.05127 R39 2.62933 0.00006 -0.00004 0.00012 0.00008 2.62941 R40 2.63288 -0.00004 0.00004 -0.00005 -0.00001 2.63287 R41 2.62110 -0.00006 0.00004 -0.00007 -0.00004 2.62106 R42 2.02761 -0.00007 0.00004 -0.00009 -0.00005 2.02756 R43 2.61650 0.00002 -0.00004 0.00004 -0.00001 2.61650 R44 2.03535 -0.00006 0.00005 -0.00004 0.00001 2.03536 R45 2.61637 0.00003 -0.00004 0.00002 -0.00002 2.61636 R46 2.03427 -0.00004 0.00004 -0.00002 0.00002 2.03429 R47 2.61801 -0.00003 0.00004 -0.00007 -0.00003 2.61798 R48 2.03498 -0.00005 0.00004 -0.00003 0.00002 2.03499 R49 2.03442 -0.00005 0.00004 -0.00002 0.00002 2.03444 A1 1.89408 0.00001 0.00012 0.00003 0.00015 1.89422 A2 1.89485 -0.00005 -0.00001 -0.00015 -0.00017 1.89468 A3 1.96039 0.00012 -0.00017 0.00031 0.00014 1.96053 A4 1.88227 -0.00002 0.00006 -0.00009 -0.00003 1.88224 A5 1.90520 -0.00002 -0.00011 -0.00001 -0.00012 1.90508 A6 1.92522 -0.00004 0.00012 -0.00009 0.00002 1.92524 A7 2.11010 0.00006 0.00006 0.00022 0.00028 2.11038 A8 2.01072 0.00012 -0.00006 0.00018 0.00012 2.01084 A9 2.16181 -0.00018 -0.00001 -0.00040 -0.00040 2.16141 A10 2.14898 -0.00017 -0.00010 -0.00087 -0.00097 2.14801 A11 2.03668 0.00003 -0.00005 -0.00050 -0.00056 2.03612 A12 2.01085 0.00011 -0.00005 0.00023 0.00018 2.01103 A13 1.95689 0.00013 -0.00014 0.00048 0.00035 1.95724 A14 1.90561 -0.00024 0.00003 0.00020 0.00023 1.90584 A15 1.89295 0.00008 -0.00011 0.00025 0.00014 1.89308 A16 1.92307 0.00008 0.00012 -0.00040 -0.00028 1.92278 A17 1.88164 -0.00006 0.00005 -0.00015 -0.00010 1.88155 A18 1.90268 0.00002 0.00005 -0.00041 -0.00036 1.90232 A19 2.13368 0.00009 0.00019 0.00002 0.00021 2.13389 A20 2.00865 -0.00025 0.00005 -0.00020 -0.00015 2.00851 A21 2.14036 0.00015 -0.00022 0.00015 -0.00007 2.14029 A22 1.91781 -0.00047 0.00000 -0.00024 -0.00024 1.91757 A23 1.92340 0.00001 0.00002 0.00038 0.00040 1.92380 A24 1.90528 0.00017 -0.00002 -0.00044 -0.00046 1.90482 A25 1.94677 0.00017 -0.00004 0.00018 0.00014 1.94691 A26 1.89810 0.00016 0.00007 -0.00009 -0.00002 1.89808 A27 1.87138 -0.00002 -0.00003 0.00019 0.00016 1.87154 A28 2.08060 -0.00040 0.00008 -0.00004 0.00004 2.08064 A29 2.11289 0.00009 -0.00035 0.00027 -0.00009 2.11279 A30 2.05323 -0.00006 -0.00006 0.00025 0.00019 2.05342 A31 2.09448 -0.00003 -0.00002 0.00014 0.00011 2.09458 A32 1.89627 -0.00008 -0.00024 -0.00027 -0.00051 1.89576 A33 1.92960 -0.00015 0.00053 0.00013 0.00066 1.93026 A34 1.95625 -0.00003 -0.00027 -0.00052 -0.00079 1.95547 A35 1.90015 0.00008 -0.00011 0.00002 -0.00009 1.90007 A36 1.89706 0.00009 0.00019 0.00047 0.00066 1.89772 A37 1.88358 0.00010 -0.00010 0.00019 0.00009 1.88367 A38 1.95705 0.00006 -0.00003 0.00014 0.00011 1.95716 A39 1.89417 -0.00006 -0.00005 -0.00030 -0.00035 1.89381 A40 1.90461 0.00010 -0.00005 0.00044 0.00039 1.90500 A41 1.89021 -0.00002 0.00001 -0.00020 -0.00019 1.89002 A42 1.91568 -0.00005 0.00000 0.00000 0.00000 1.91567 A43 1.90126 -0.00004 0.00013 -0.00010 0.00003 1.90130 A44 2.11413 -0.00002 0.00006 -0.00005 0.00001 2.11413 A45 1.99906 0.00006 -0.00004 0.00008 0.00004 1.99909 A46 2.17000 -0.00004 -0.00001 -0.00003 -0.00005 2.16995 A47 2.14794 0.00001 -0.00002 0.00015 0.00013 2.14807 A48 2.03190 -0.00001 -0.00020 0.00001 -0.00019 2.03171 A49 1.99688 0.00004 -0.00006 0.00023 0.00016 1.99704 A50 1.89717 -0.00006 0.00000 -0.00030 -0.00030 1.89687 A51 1.96398 0.00003 0.00010 0.00021 0.00030 1.96428 A52 1.86682 0.00002 0.00010 0.00017 0.00027 1.86709 A53 1.95898 0.00005 0.00002 0.00018 0.00020 1.95918 A54 1.84551 0.00001 -0.00021 -0.00006 -0.00027 1.84524 A55 1.92537 -0.00005 -0.00002 -0.00021 -0.00023 1.92513 A56 1.68122 -0.00019 0.00009 -0.00068 -0.00060 1.68063 A57 1.86634 -0.00012 0.00010 0.00011 0.00021 1.86655 A58 1.90467 0.00014 -0.00010 0.00004 -0.00006 1.90461 A59 1.91078 0.00014 -0.00005 0.00034 0.00029 1.91106 A60 1.92151 -0.00008 -0.00015 -0.00019 -0.00034 1.92118 A61 2.12604 0.00005 0.00011 0.00018 0.00029 2.12633 A62 2.04926 0.00000 0.00003 0.00049 0.00051 2.04978 A63 1.89512 0.00000 0.00009 -0.00031 -0.00022 1.89490 A64 1.86844 -0.00001 -0.00005 -0.00006 -0.00011 1.86832 A65 1.89122 0.00001 -0.00004 -0.00014 -0.00018 1.89104 A66 1.89963 0.00000 0.00000 0.00009 0.00009 1.89971 A67 1.85048 0.00000 -0.00002 -0.00012 -0.00014 1.85034 A68 2.15293 -0.00004 0.00005 0.00012 0.00017 2.15310 A69 2.07323 0.00002 -0.00004 -0.00011 -0.00015 2.07308 A70 2.05611 0.00003 -0.00001 -0.00002 -0.00002 2.05609 A71 2.10818 0.00000 0.00000 0.00001 0.00000 2.10819 A72 2.09799 -0.00002 0.00001 0.00003 0.00003 2.09802 A73 2.07656 0.00002 0.00000 -0.00003 -0.00004 2.07652 A74 2.12114 -0.00003 0.00001 0.00000 0.00001 2.12115 A75 2.07971 0.00002 -0.00001 0.00000 -0.00001 2.07970 A76 2.08234 0.00001 0.00000 0.00000 0.00000 2.08234 A77 2.10733 -0.00002 0.00001 -0.00002 -0.00001 2.10732 A78 2.08124 0.00002 -0.00002 0.00007 0.00005 2.08130 A79 2.09459 0.00000 0.00001 -0.00005 -0.00004 2.09455 A80 2.09525 0.00000 0.00000 -0.00001 -0.00001 2.09523 A81 2.09013 0.00000 0.00001 0.00003 0.00004 2.09016 A82 2.09780 0.00000 -0.00001 -0.00002 -0.00002 2.09778 A83 2.07832 0.00003 -0.00001 0.00004 0.00004 2.07836 A84 2.10268 -0.00002 0.00002 -0.00005 -0.00003 2.10265 A85 2.10216 0.00000 -0.00001 0.00001 0.00000 2.10216 D1 1.33848 -0.00005 0.00157 0.00061 0.00219 1.34067 D2 -1.76863 -0.00004 0.00176 0.00052 0.00228 -1.76635 D3 -0.70298 -0.00001 0.00144 0.00079 0.00223 -0.70075 D4 2.47309 0.00001 0.00163 0.00070 0.00233 2.47542 D5 -2.83671 0.00001 0.00141 0.00082 0.00223 -2.83448 D6 0.33936 0.00002 0.00160 0.00072 0.00232 0.34169 D7 -2.93577 0.00001 0.00028 0.00088 0.00117 -2.93460 D8 -0.25099 -0.00004 -0.00024 -0.00189 -0.00213 -0.25312 D9 0.24146 0.00002 0.00048 0.00077 0.00125 0.24271 D10 2.92623 -0.00003 -0.00004 -0.00200 -0.00205 2.92419 D11 -1.48810 -0.00004 -0.00026 -0.00054 -0.00080 -1.48890 D12 2.65887 -0.00006 -0.00034 -0.00050 -0.00084 2.65803 D13 0.58763 0.00001 -0.00035 -0.00027 -0.00062 0.58701 D14 2.10418 0.00003 0.00026 0.00236 0.00262 2.10680 D15 -0.03204 0.00001 0.00018 0.00240 0.00258 -0.02946 D16 -2.10327 0.00008 0.00017 0.00263 0.00280 -2.10047 D17 -2.02740 0.00007 0.00129 -0.00024 0.00104 -2.02635 D18 1.14693 0.00011 0.00079 0.00065 0.00144 1.14837 D19 0.09887 -0.00009 0.00132 0.00006 0.00138 0.10025 D20 -3.01000 -0.00005 0.00082 0.00095 0.00178 -3.00822 D21 2.17341 -0.00006 0.00147 -0.00074 0.00073 2.17414 D22 -0.93546 -0.00002 0.00097 0.00015 0.00112 -0.93433 D23 -1.02872 0.00007 0.00019 -0.00138 -0.00119 -1.02991 D24 1.12339 -0.00004 0.00015 -0.00105 -0.00090 1.12249 D25 -3.10888 0.00005 0.00012 -0.00086 -0.00075 -3.10963 D26 3.09808 0.00001 0.00026 -0.00186 -0.00160 3.09648 D27 -1.03299 -0.00009 0.00022 -0.00153 -0.00131 -1.03430 D28 1.01792 0.00000 0.00019 -0.00134 -0.00116 1.01677 D29 1.03644 0.00003 0.00010 -0.00120 -0.00110 1.03533 D30 -3.09463 -0.00007 0.00007 -0.00088 -0.00081 -3.09544 D31 -1.04372 0.00001 0.00003 -0.00069 -0.00066 -1.04438 D32 -3.06164 -0.00008 0.00144 -0.00277 -0.00133 -3.06297 D33 -0.14684 -0.00006 -0.00081 0.00048 -0.00032 -0.14716 D34 0.11282 -0.00003 0.00093 -0.00187 -0.00094 0.11188 D35 3.02762 -0.00002 -0.00131 0.00138 0.00007 3.02769 D36 1.92772 -0.00031 0.00006 -0.00110 -0.00104 1.92669 D37 -0.21063 -0.00011 0.00007 -0.00154 -0.00148 -0.21210 D38 -2.27092 -0.00028 0.00008 -0.00182 -0.00175 -2.27266 D39 -3.11298 0.00000 -0.00124 -0.00004 -0.00128 -3.11426 D40 -1.14754 0.00005 -0.00123 0.00009 -0.00114 -1.14868 D41 1.18316 0.00013 -0.00108 0.00044 -0.00064 1.18251 D42 -3.02885 0.00000 -0.01069 -0.00960 -0.02028 -3.04914 D43 -0.94466 -0.00004 -0.01065 -0.00966 -0.02031 -0.96497 D44 1.15765 -0.00004 -0.01059 -0.00968 -0.02027 1.13738 D45 0.34484 -0.00001 -0.00838 -0.01294 -0.02133 0.32351 D46 2.42904 -0.00005 -0.00835 -0.01301 -0.02135 2.40768 D47 -1.75184 -0.00005 -0.00829 -0.01303 -0.02131 -1.77316 D48 -2.50924 -0.00002 0.00127 0.00031 0.00159 -2.50765 D49 0.63030 -0.00005 0.00108 -0.00032 0.00077 0.63107 D50 1.68668 0.00001 0.00131 0.00067 0.00198 1.68867 D51 -1.45696 -0.00002 0.00112 0.00004 0.00116 -1.45580 D52 -0.38299 0.00003 0.00122 0.00071 0.00193 -0.38106 D53 2.75655 0.00000 0.00103 0.00008 0.00111 2.75766 D54 2.81881 0.00004 -0.00043 0.00011 -0.00032 2.81849 D55 0.18427 -0.00005 0.00021 -0.00082 -0.00061 0.18366 D56 -0.32491 0.00001 -0.00063 -0.00054 -0.00117 -0.32608 D57 -2.95944 -0.00008 0.00001 -0.00147 -0.00146 -2.96091 D58 -1.91562 0.00002 0.00044 0.00079 0.00123 -1.91439 D59 2.18660 -0.00002 0.00034 0.00064 0.00098 2.18758 D60 0.06958 0.00001 0.00024 0.00067 0.00091 0.07049 D61 0.72806 0.00009 -0.00023 0.00165 0.00142 0.72948 D62 -1.45290 0.00006 -0.00033 0.00150 0.00117 -1.45173 D63 2.71326 0.00009 -0.00043 0.00152 0.00110 2.71436 D64 -1.02805 -0.00009 -0.00077 -0.00102 -0.00179 -1.02984 D65 -2.95648 0.00009 -0.00091 -0.00094 -0.00185 -2.95832 D66 0.94517 -0.00004 -0.00088 -0.00133 -0.00221 0.94296 D67 1.15585 -0.00006 -0.00063 -0.00085 -0.00148 1.15437 D68 -0.77258 0.00012 -0.00077 -0.00077 -0.00153 -0.77411 D69 3.12907 -0.00001 -0.00074 -0.00116 -0.00190 3.12717 D70 -3.02720 -0.00009 -0.00078 -0.00104 -0.00182 -3.02902 D71 1.32756 0.00008 -0.00092 -0.00096 -0.00188 1.32568 D72 -1.05398 -0.00004 -0.00089 -0.00136 -0.00225 -1.05623 D73 -1.00342 -0.00001 -0.00077 0.00284 0.00208 -1.00134 D74 1.14819 0.00000 -0.00074 0.00276 0.00202 1.15022 D75 3.13898 -0.00001 -0.00075 0.00244 0.00169 3.14068 D76 3.13305 0.00001 -0.00086 0.00295 0.00209 3.13514 D77 -0.99853 0.00002 -0.00083 0.00286 0.00203 -0.99649 D78 0.99227 0.00001 -0.00084 0.00254 0.00170 0.99397 D79 1.07985 0.00000 -0.00059 0.00305 0.00245 1.08230 D80 -3.05173 0.00001 -0.00056 0.00296 0.00240 -3.04933 D81 -1.06094 0.00000 -0.00057 0.00264 0.00207 -1.05887 D82 -0.52305 0.00001 0.00048 0.00006 0.00054 -0.52251 D83 2.66555 0.00000 0.00050 0.00021 0.00071 2.66626 D84 -2.67664 0.00001 0.00038 0.00023 0.00062 -2.67602 D85 0.51197 0.00000 0.00040 0.00038 0.00078 0.51275 D86 1.60169 0.00000 0.00043 0.00040 0.00084 1.60252 D87 -1.49289 0.00000 0.00045 0.00055 0.00100 -1.49189 D88 -3.09002 0.00000 -0.00002 0.00012 0.00010 -3.08991 D89 0.08458 0.00000 -0.00005 0.00017 0.00012 0.08470 D90 0.00500 0.00000 -0.00004 -0.00003 -0.00006 0.00493 D91 -3.10359 0.00000 -0.00007 0.00002 -0.00005 -3.10364 D92 3.08847 0.00000 0.00001 0.00003 0.00004 3.08851 D93 -0.05217 0.00001 0.00000 0.00009 0.00009 -0.05208 D94 -0.00873 0.00000 0.00002 0.00016 0.00019 -0.00854 D95 3.13382 0.00000 0.00001 0.00023 0.00024 3.13406 D96 0.00217 0.00000 0.00002 -0.00010 -0.00008 0.00209 D97 -3.13340 0.00000 0.00001 0.00007 0.00008 -3.13333 D98 3.11116 0.00000 0.00006 -0.00015 -0.00009 3.11107 D99 -0.02442 0.00000 0.00004 0.00002 0.00006 -0.02435 D100 0.00527 0.00000 0.00001 -0.00018 -0.00017 0.00510 D101 -3.14099 0.00000 -0.00001 0.00003 0.00001 -3.14098 D102 -3.13728 -0.00001 0.00002 -0.00024 -0.00022 -3.13750 D103 -0.00035 0.00000 0.00000 -0.00004 -0.00004 -0.00039 D104 -0.00578 0.00000 0.00001 0.00009 0.00010 -0.00568 D105 -3.14052 0.00000 -0.00001 0.00007 0.00006 -3.14046 D106 3.12975 0.00000 0.00002 -0.00008 -0.00006 3.12970 D107 -0.00499 0.00000 0.00000 -0.00010 -0.00010 -0.00509 D108 0.00210 0.00000 -0.00002 0.00005 0.00003 0.00213 D109 3.13685 0.00000 0.00000 0.00007 0.00006 3.13692 D110 -3.13480 0.00000 0.00000 -0.00016 -0.00016 -3.13496 D111 -0.00006 -0.00001 0.00002 -0.00014 -0.00012 -0.00018 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.043867 0.001800 NO RMS Displacement 0.006808 0.001200 NO Predicted change in Energy=-3.860508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551215 -3.573346 -1.603848 2 6 0 0.666572 -3.155889 -0.808365 3 8 0 1.785809 -3.467180 -1.169398 4 7 0 0.408377 -2.473367 0.312742 5 6 0 1.435209 -1.776162 1.072163 6 6 0 2.152212 -2.703614 2.062214 7 8 0 2.091987 -2.541228 3.255539 8 6 0 0.799651 -0.601179 1.816111 9 8 0 0.196010 0.274234 0.898792 10 1 0 -0.527080 -2.104574 0.413853 11 7 0 2.882591 -3.683380 1.499319 12 6 0 3.531121 -4.685150 2.307427 13 1 0 2.801536 -3.813313 0.512396 14 6 0 -0.581925 4.953139 0.929884 15 6 0 -1.424909 3.975510 0.134712 16 8 0 -2.543826 4.256324 -0.211672 17 7 0 -0.815064 2.802591 -0.138783 18 6 0 -1.540558 1.601735 -0.530160 19 15 0 -1.456994 0.383763 0.852830 20 8 0 -1.967253 -0.936912 0.384444 21 8 0 -1.934041 1.002055 2.099863 22 6 0 -1.034407 1.013914 -1.853084 23 6 0 -1.059443 1.916419 -3.075648 24 6 0 -1.991448 2.933549 -3.256967 25 6 0 -0.140659 1.687061 -4.097603 26 6 0 -2.003310 3.686293 -4.421878 27 6 0 -0.152726 2.434086 -5.263321 28 6 0 -1.089148 3.440971 -5.432327 29 1 0 0.043983 2.628845 0.334800 30 1 0 -0.751772 -4.621523 -1.403280 31 1 0 2.176966 -1.394949 0.377808 32 1 0 0.089495 -0.961818 2.547241 33 1 0 1.568789 -0.064556 2.354235 34 1 0 4.134676 -5.311927 1.662720 35 1 0 4.172834 -4.221925 3.045704 36 1 0 0.465949 4.908514 0.653206 37 1 0 -0.018316 0.662651 -1.708699 38 1 0 -2.694352 3.166379 -2.480489 39 1 0 0.595012 0.909661 -3.977152 40 1 0 -2.730440 4.472307 -4.532839 41 1 0 0.570558 2.232031 -6.035129 42 1 0 -1.101579 4.028581 -6.334313 43 1 0 -1.630630 0.130145 -2.057397 44 1 0 -2.582003 1.876274 -0.616032 45 1 0 2.815575 -5.311389 2.832231 46 1 0 -0.324664 -3.474704 -2.657878 47 1 0 -1.426361 -2.990097 -1.351851 48 1 0 -0.667099 4.704293 1.983209 49 1 0 -0.958691 5.954460 0.774371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513297 0.000000 3 O 2.379432 1.216527 0.000000 4 N 2.409167 1.337677 2.254268 0.000000 5 C 3.786394 2.455775 2.829674 1.455060 0.000000 6 C 4.637344 3.263725 3.340749 2.480852 1.534426 7 O 5.627204 4.350279 4.531137 3.391048 2.404956 8 C 4.728079 3.664986 4.254378 2.432756 1.529045 9 O 4.650314 3.860254 4.561036 2.817422 2.402040 10 H 2.495794 2.005962 3.116542 1.010600 2.095663 11 N 4.629554 3.242590 2.893393 2.998972 2.432048 12 C 5.761913 4.500271 4.076503 4.315355 3.792221 13 H 3.972029 2.595128 1.994979 2.750005 2.515983 14 C 8.895037 8.386691 8.995271 7.517616 7.026561 15 C 7.795585 7.491364 8.209935 6.706761 6.491596 16 O 8.198316 8.099605 8.905925 7.367446 7.339744 17 N 6.547412 6.176331 6.865620 5.434741 5.243577 18 C 5.377087 5.252029 6.096494 4.595137 4.778370 19 P 4.744935 4.449521 5.425397 3.454634 3.616382 20 O 3.592944 3.644679 4.785619 2.830097 3.571280 21 O 6.046815 5.701708 6.670788 4.556236 4.486257 22 C 4.619366 4.622988 5.338655 4.351270 4.737150 23 C 5.706313 5.817904 6.380625 5.736366 6.087921 24 C 6.866349 7.081100 7.719776 6.909176 7.257046 25 C 5.836030 5.909727 6.233126 6.087835 6.419015 26 C 7.921630 8.185426 8.724002 8.134756 8.476220 27 C 7.045549 7.194838 7.439291 7.449188 7.770847 28 C 8.009199 8.245129 8.611648 8.380202 8.712017 29 H 6.525319 5.929384 6.515987 5.115255 4.677959 30 H 1.085876 2.124549 2.797593 2.984167 4.359677 31 H 4.014393 2.605611 2.615529 2.072469 1.085198 32 H 4.945920 4.050563 4.792466 2.716515 2.156377 33 H 5.698460 4.513577 4.903156 3.364019 2.142697 34 H 5.970821 4.773102 4.115964 4.874953 4.487484 35 H 6.660002 5.318285 4.902512 4.969676 4.167879 36 H 8.835771 8.198233 8.672725 7.389952 6.767561 37 H 4.270673 3.982578 4.538856 3.755383 3.974134 38 H 7.126389 7.352747 8.111406 7.016822 7.355496 39 H 5.200361 5.155098 5.334624 5.466525 5.780584 40 H 8.835188 9.143346 9.733688 9.031844 9.370808 41 H 7.388980 7.507194 7.591651 7.903324 8.205292 42 H 8.970479 9.234667 9.549858 9.420118 9.746087 43 H 3.884158 4.199433 5.039974 4.068585 4.777815 44 H 5.899004 5.992738 6.923619 5.359512 5.685797 45 H 5.833941 4.745348 4.524883 4.494085 4.183429 46 H 1.082606 2.122473 2.582581 3.219410 4.460426 47 H 1.081463 2.168693 3.252527 2.530640 3.941835 48 H 9.022179 8.447131 9.095530 7.447544 6.873573 49 H 9.828583 9.388556 10.003890 8.550452 8.098268 6 7 8 9 10 6 C 0.000000 7 O 1.205828 0.000000 8 C 2.512015 2.739685 0.000000 9 O 3.748047 4.132289 1.404352 0.000000 10 H 3.202273 3.889133 2.446781 2.533131 0.000000 11 N 1.345454 2.239168 3.733491 4.820898 3.911102 12 C 2.426522 2.750714 4.937726 6.140253 5.168558 13 H 2.013700 3.105880 4.003126 4.862726 3.742885 14 C 8.208747 8.289994 5.791770 4.743237 7.076765 15 C 7.818040 8.035919 5.359277 4.112254 6.152352 16 O 8.698510 8.928552 6.235871 4.959524 6.702207 17 N 6.630792 6.966259 4.244357 2.914004 4.946575 18 C 6.236424 6.685136 3.979246 2.611481 3.956643 19 P 4.901109 5.188820 2.643949 1.657266 2.692445 20 O 4.786035 5.224408 3.133392 2.532022 1.854291 21 O 5.516418 5.486287 3.181815 2.551355 3.804381 22 C 6.269299 6.965012 4.408547 3.103848 3.888618 23 C 7.619518 8.359788 5.807223 4.479856 5.350552 24 C 8.788698 9.437180 6.783853 5.396968 6.403278 25 C 7.904342 8.771079 6.410323 5.203209 5.905849 26 C 10.007133 10.700290 8.071648 6.692435 7.687502 27 C 9.239705 10.117482 7.761327 6.538976 7.278040 28 C 10.219123 11.017502 8.511545 7.194646 8.077550 29 H 5.988631 6.281297 3.632956 2.425982 4.768398 30 H 4.911329 5.841163 5.379085 5.492383 3.112474 31 H 2.133176 3.098792 2.143777 2.642307 2.795842 32 H 2.742974 2.646922 1.081173 2.063142 2.497479 33 H 2.718507 2.687004 1.081256 2.029191 3.509904 34 H 3.300463 3.792944 5.773826 6.877636 5.794718 35 H 2.712091 2.683039 5.099026 6.374936 5.787833 36 H 7.922958 8.056971 5.640959 4.648626 7.087086 37 H 5.501156 6.273905 3.832835 2.644960 3.524430 38 H 8.864657 9.401480 6.698009 5.304548 6.391966 39 H 7.207952 8.152386 5.990527 4.933336 5.442943 40 H 10.900865 11.537084 8.860642 7.462610 8.519385 41 H 9.614010 10.555343 8.349942 7.214743 7.848587 42 H 11.243277 12.055145 9.564453 8.252070 9.136924 43 H 6.269871 7.015796 4.630893 3.477992 3.509824 44 H 7.110638 7.506635 4.846512 3.546629 4.596795 45 H 2.798833 2.894228 5.223267 6.465252 5.225472 46 H 5.385978 6.456011 5.434869 5.193798 3.369534 47 H 4.954200 5.814490 4.549510 4.284080 2.170384 48 H 7.926653 7.856777 5.507024 4.641803 6.988788 49 H 9.289698 9.361599 6.866832 5.797739 8.078631 11 12 13 14 15 11 N 0.000000 12 C 1.441240 0.000000 13 H 0.998734 2.124742 0.000000 14 C 9.322906 10.569360 9.405996 0.000000 15 C 8.892429 10.212245 8.869681 1.516140 0.000000 16 O 9.767927 11.099586 9.706504 2.374396 1.204498 17 N 7.643549 8.996640 7.567960 2.412729 1.349981 18 C 7.184391 8.561469 7.018792 3.779235 2.467841 19 P 5.982608 7.258859 5.988858 4.653050 3.662972 20 O 5.683926 6.926707 5.570583 6.075306 4.948575 21 O 6.746399 7.890208 6.937832 4.336834 3.600342 22 C 6.974671 8.404357 6.603943 4.844290 3.588158 23 C 8.235757 9.676337 7.785310 5.049156 3.831427 24 C 9.495381 10.931872 9.094006 4.857492 3.593068 25 C 8.325095 9.752510 7.756463 6.011456 4.979838 26 C 10.641648 12.082819 10.182224 5.680369 4.602250 27 C 9.610922 11.025900 9.006473 6.699673 5.756144 28 C 10.704149 12.136084 10.153905 6.559089 5.602713 29 H 7.018403 8.339419 7.009781 2.479562 2.002794 30 H 4.744870 5.667149 4.116919 9.856300 8.759424 31 H 2.644354 4.047541 2.501337 6.943665 6.471045 32 H 4.038122 5.075974 4.430213 6.168741 5.700081 33 H 3.943709 5.020242 4.354907 5.641951 5.496421 34 H 2.060724 1.082947 2.312218 11.320554 10.931618 35 H 2.084722 1.082325 2.909480 10.548280 10.344396 36 H 8.965305 10.206376 9.030230 1.084703 2.171330 37 H 6.131446 7.571443 5.737515 5.068339 4.043724 38 H 9.688155 11.105276 9.374340 4.391526 3.017525 39 H 7.504717 8.911710 6.879773 6.466367 5.512435 40 H 11.593458 13.032859 11.167303 5.889708 4.872089 41 H 9.854211 11.234347 9.186595 7.565980 6.714800 42 H 11.692465 13.117572 11.117870 7.341213 6.477318 43 H 6.896547 8.299544 6.465198 5.769307 4.431083 44 H 8.077515 9.432348 7.913738 3.982118 2.511826 45 H 2.105127 1.086095 2.761533 10.978272 10.559583 46 H 5.254742 6.402071 4.465246 9.163337 8.032109 47 H 5.213144 6.390629 4.693422 8.307490 7.122468 48 H 9.120718 10.290375 9.313663 1.085667 2.126580 49 H 10.400430 11.649462 10.469829 1.081102 2.131377 16 17 18 19 20 16 O 0.000000 17 N 2.259927 0.000000 18 C 2.855666 1.456562 0.000000 19 P 4.160661 2.691858 1.844749 0.000000 20 O 5.259040 3.947808 2.731904 1.491285 0.000000 21 O 4.037982 3.083111 2.726071 1.471377 2.589085 22 C 3.935201 2.487228 1.533574 2.810274 3.111664 23 C 3.985086 3.077369 2.609599 4.235566 4.575790 24 C 3.365811 3.335281 3.067981 4.865951 5.314219 25 C 5.241830 4.167911 3.833229 5.285651 5.505490 26 C 4.282864 4.531860 4.439030 6.247216 6.669037 27 C 5.878526 5.180287 5.002169 6.581203 6.823003 28 C 5.480523 5.338938 5.255264 6.998931 7.332923 29 H 3.105492 0.996208 2.076989 2.749851 4.094161 30 H 9.134964 7.531297 6.333519 5.535364 4.271968 31 H 7.387169 5.180584 4.860505 4.073712 4.169460 32 H 6.463358 4.712083 4.324266 2.659558 2.984715 33 H 6.493650 4.485357 4.556787 3.407429 4.140613 34 H 11.818087 9.674231 9.209546 8.022692 7.616317 35 H 11.296227 9.184983 8.907563 7.597106 7.454816 36 H 3.198767 2.589045 4.044900 4.920460 6.337326 37 H 4.640450 2.771062 2.141975 2.951103 3.276920 38 H 2.521541 3.024508 2.753749 4.514977 5.057026 39 H 5.935596 4.506060 4.113561 5.274090 5.385030 40 H 4.330584 5.075859 5.067291 6.880646 7.349951 41 H 6.907228 6.083780 5.929483 7.414246 7.595630 42 H 6.294337 6.322162 6.306384 8.066352 8.399238 43 H 4.611506 3.389424 2.122768 2.926413 2.685985 44 H 2.414457 2.051317 1.080441 2.377139 3.048424 45 H 11.381110 9.372573 8.835884 7.389697 6.928430 46 H 8.406985 6.781649 5.637004 5.338071 4.288846 47 H 7.420200 5.949828 4.666170 4.030445 2.742782 48 H 2.922377 2.853282 4.087276 4.535270 6.005801 49 H 2.523608 3.284624 4.581112 5.593489 6.975690 21 22 23 24 25 21 O 0.000000 22 C 4.054044 0.000000 23 C 5.327935 1.519805 0.000000 24 C 5.694698 2.563555 1.391425 0.000000 25 C 6.487991 2.507943 1.393255 2.384496 0.000000 26 C 7.052874 3.831330 2.415714 1.387004 2.751645 27 C 7.709751 3.797889 2.424051 2.766915 1.384590 28 C 7.962163 4.324880 2.806970 2.409111 2.399442 29 H 3.110381 2.925366 3.654621 4.139640 4.535112 30 H 6.730112 5.660420 6.755454 7.877313 6.887022 31 H 5.060779 4.592648 5.776319 7.023045 5.907578 32 H 2.855108 4.952730 6.420373 7.293356 7.157059 33 H 3.670447 5.063720 6.349449 7.290371 6.900478 34 H 8.768512 8.893624 10.083650 11.389495 10.022257 35 H 8.091879 8.861574 10.125559 11.354420 10.224929 36 H 4.807617 4.868313 5.018347 5.022822 5.771994 37 H 4.276721 1.084746 2.127070 3.383395 2.602161 38 H 5.122694 2.789653 2.142322 1.072941 3.365232 39 H 6.582914 2.679093 2.136233 3.362226 1.077066 40 H 7.527923 4.692345 3.383519 2.131135 3.828053 41 H 8.600229 4.642114 3.393382 3.843720 2.134673 42 H 8.999343 5.401310 3.883542 3.385413 3.377714 43 H 4.258532 1.085483 2.133979 3.070543 2.967565 44 H 2.925781 2.160791 2.893012 2.905362 4.256442 45 H 7.934405 8.762647 10.107423 11.320989 10.283006 46 H 6.728117 4.615096 5.456980 6.648517 5.361948 47 H 5.301825 4.054253 5.213445 6.248070 5.573867 48 H 3.914756 5.335819 5.789492 5.687608 6.808605 49 H 5.218672 5.596271 5.580195 5.142391 6.528093 26 27 28 29 30 26 C 0.000000 27 C 2.387616 0.000000 28 C 1.384516 1.385376 0.000000 29 H 5.285413 5.604960 5.933236 0.000000 30 H 8.927378 8.064762 9.019471 7.498132 0.000000 31 H 8.144367 7.204950 8.234762 4.554381 4.707501 32 H 8.634430 8.520312 9.189519 4.217799 5.450486 33 H 8.529037 8.199633 8.943372 3.695614 6.345855 34 H 12.476584 11.240665 12.419390 9.030670 5.809853 35 H 12.507975 11.491425 12.581155 8.445677 6.648676 36 H 5.774733 6.442891 6.450250 2.340155 9.825150 37 H 4.521498 3.973836 4.767719 2.836492 5.343570 38 H 2.125286 3.839306 3.371266 3.963997 8.098482 39 H 3.828674 2.130073 3.370677 4.674629 6.247610 40 H 1.076498 3.366387 2.136954 5.898278 9.818707 41 H 3.367826 1.076872 2.139984 6.403962 8.376979 42 H 2.141889 2.142373 1.076577 6.910039 9.963019 43 H 4.286706 4.215482 4.758669 3.843233 4.876331 44 H 4.253883 5.273503 5.279545 2.892446 6.796387 45 H 12.522061 11.590562 12.655180 8.773038 5.580451 46 H 7.563691 6.460007 7.490565 6.807740 1.752607 47 H 7.371033 6.807606 7.623821 6.048075 1.766144 48 H 6.621701 7.611216 7.534208 2.744153 9.922012 49 H 5.765138 7.035363 6.697593 3.501184 10.799833 31 32 33 34 35 31 H 0.000000 32 H 3.041641 0.000000 33 H 2.458879 1.740874 0.000000 34 H 4.563589 6.005774 5.881911 0.000000 35 H 4.369548 5.248850 4.954079 1.761308 0.000000 36 H 6.537359 6.179796 5.370398 10.905782 10.140511 37 H 3.661488 4.556705 4.422123 8.019314 8.001823 38 H 7.259843 7.076008 7.210262 11.648325 11.501482 39 H 5.174890 6.806298 6.479492 9.112932 9.405025 40 H 9.089653 9.359983 9.300446 13.462764 13.441696 41 H 7.540643 9.170015 8.755125 11.352141 11.708607 42 H 9.231257 10.256937 9.968727 13.364729 13.560052 43 H 4.770108 5.035267 5.453136 8.757521 8.869180 44 H 5.859728 5.019757 5.460621 10.098353 9.809392 45 H 4.665888 5.141157 5.414075 1.762891 1.753469 46 H 4.449598 5.794773 6.351027 6.475235 7.301827 47 H 4.303509 4.649156 5.591492 6.738224 7.225432 48 H 6.918581 5.744160 5.280036 11.112354 10.209369 49 H 8.000213 7.216416 6.716597 12.396089 11.621115 36 37 38 39 40 36 H 0.000000 37 H 4.882669 0.000000 38 H 4.779391 3.745061 0.000000 39 H 6.119453 2.362851 4.260598 0.000000 40 H 6.107556 5.463045 2.432877 4.905086 0.000000 41 H 7.204744 4.639797 4.916107 2.446330 4.262898 42 H 7.215044 5.822306 4.258201 4.261724 2.468884 43 H 5.880121 1.733410 3.244877 3.040820 5.117789 44 H 4.482795 3.039621 2.270065 4.724923 4.701362 45 H 10.710523 8.021231 11.421770 9.486836 13.443334 46 H 9.048021 4.255878 7.053429 4.670004 8.512239 47 H 8.365951 3.930968 6.386222 5.117252 8.216252 48 H 1.759094 5.512348 5.138048 7.177609 6.838866 49 H 1.771519 5.920573 4.623855 7.102180 5.788122 41 42 43 44 45 41 H 0.000000 42 H 2.472478 0.000000 43 H 5.008543 5.811171 0.000000 44 H 6.279476 6.286718 2.455935 0.000000 45 H 11.856364 13.660332 8.560811 9.627402 0.000000 46 H 6.691343 8.391606 3.880858 6.156110 6.586031 47 H 7.293244 8.613493 3.205532 5.055543 6.394447 48 H 8.481605 8.356228 6.178813 4.291923 10.637844 49 H 7.909764 7.366330 6.510995 4.604341 12.058159 46 47 48 49 46 H 0.000000 47 H 1.776031 0.000000 48 H 9.410257 8.420377 0.000000 49 H 10.054424 9.205685 1.763301 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233959 2.672318 1.907972 2 6 0 -2.768381 2.001841 0.661007 3 8 0 -3.282739 2.654096 -0.227778 4 7 0 -2.666663 0.668158 0.642984 5 6 0 -2.888902 -0.129004 -0.553821 6 6 0 -4.373062 -0.458192 -0.762068 7 8 0 -4.792124 -1.588446 -0.731555 8 6 0 -2.071431 -1.417662 -0.458540 9 8 0 -0.707684 -1.109181 -0.327240 10 1 0 -2.055693 0.250627 1.331238 11 7 0 -5.161445 0.601141 -1.019967 12 6 0 -6.589866 0.452754 -1.141497 13 1 0 -4.759677 1.510974 -0.929112 14 6 0 3.254988 -3.360399 -1.641600 15 6 0 3.201642 -2.374476 -0.491039 16 8 0 4.030021 -2.392265 0.383196 17 7 0 2.171148 -1.504114 -0.545810 18 6 0 1.703284 -0.752336 0.610696 19 15 0 0.054053 -1.407991 1.113940 20 8 0 -0.556128 -0.497382 2.125079 21 8 0 0.131787 -2.861963 1.325774 22 6 0 1.674203 0.759753 0.356551 23 6 0 2.976190 1.425634 -0.057259 24 6 0 4.229269 0.967332 0.337477 25 6 0 2.921217 2.586146 -0.826251 26 6 0 5.381032 1.651741 -0.021421 27 6 0 4.068961 3.273779 -1.182530 28 6 0 5.309869 2.808467 -0.778920 29 1 0 1.468757 -1.691353 -1.227000 30 1 0 -3.072588 2.928690 2.548364 31 1 0 -2.551509 0.440542 -1.413727 32 1 0 -2.422762 -2.023112 0.365434 33 1 0 -2.211935 -1.994235 -1.362386 34 1 0 -7.012127 1.404138 -1.440391 35 1 0 -6.833179 -0.289103 -1.891080 36 1 0 2.937702 -2.913668 -2.577731 37 1 0 0.927773 0.968183 -0.402444 38 1 0 4.318875 0.058606 0.900850 39 1 0 1.962915 2.956441 -1.149686 40 1 0 6.338177 1.270776 0.290969 41 1 0 3.993200 4.168257 -1.777361 42 1 0 6.206694 3.335707 -1.055939 43 1 0 1.314514 1.228613 1.267083 44 1 0 2.371606 -0.982341 1.427885 45 1 0 -7.048786 0.145913 -0.206167 46 1 0 -1.742522 3.593091 1.620396 47 1 0 -1.550745 2.037292 2.455259 48 1 0 2.590154 -4.188719 -1.416755 49 1 0 4.263703 -3.736790 -1.739595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2871230 0.1057200 0.0874252 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2653.3484794522 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74079469 A.U. after 10 cycles Convg = 0.5304D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028873 0.000003610 0.000117933 2 6 0.000049469 -0.000009501 -0.000171135 3 8 -0.000040013 -0.000008476 0.000015158 4 7 -0.000128446 -0.000027976 0.000174292 5 6 0.000005698 0.000086928 -0.000041451 6 6 -0.000031948 -0.000014188 0.000263155 7 8 0.000025880 -0.000024439 -0.000142673 8 6 0.000005677 -0.000116851 -0.000106086 9 8 0.000402610 0.000107101 0.000040877 10 1 -0.000064113 0.000068502 -0.000033350 11 7 0.000003233 -0.000062776 0.000171898 12 6 -0.000097673 -0.000157707 0.000047629 13 1 -0.000012433 0.000022587 -0.000201943 14 6 -0.000070054 0.000028223 -0.000103364 15 6 0.000139034 -0.000093716 -0.000048991 16 8 -0.000048921 -0.000007515 -0.000012755 17 7 0.000073663 0.000523566 0.000396281 18 6 -0.000241882 -0.000428118 -0.000079016 19 15 -0.000381643 0.000040239 -0.000023162 20 8 0.000088665 -0.000161490 -0.000005260 21 8 -0.000033128 0.000040833 0.000017478 22 6 0.000163222 -0.000005598 -0.000064710 23 6 -0.000015652 -0.000085696 -0.000028119 24 6 -0.000046150 0.000080212 0.000023163 25 6 0.000047057 -0.000068651 0.000081987 26 6 -0.000068798 0.000038451 0.000069364 27 6 0.000017109 0.000033494 -0.000072846 28 6 0.000049509 -0.000020784 -0.000063938 29 1 0.000112580 0.000005598 -0.000153095 30 1 0.000027679 0.000000665 -0.000031952 31 1 0.000033465 0.000053675 0.000026725 32 1 -0.000002204 0.000002475 0.000022392 33 1 0.000021495 -0.000011757 -0.000012828 34 1 -0.000024670 0.000033975 -0.000017871 35 1 0.000045782 0.000060537 0.000004010 36 1 0.000014803 0.000005516 0.000029744 37 1 -0.000054361 0.000009300 -0.000015142 38 1 0.000027337 -0.000040415 0.000003165 39 1 -0.000041689 0.000045765 -0.000011951 40 1 0.000034963 -0.000036892 -0.000002852 41 1 -0.000039061 0.000007125 0.000042040 42 1 -0.000003363 -0.000022846 0.000047583 43 1 -0.000023279 -0.000004237 -0.000009423 44 1 -0.000013479 0.000055819 -0.000109241 45 1 0.000078187 0.000106283 -0.000052514 46 1 -0.000007091 0.000012829 -0.000001697 47 1 0.000020519 -0.000029031 -0.000054870 48 1 -0.000008822 0.000015931 0.000037463 49 1 0.000040111 -0.000050578 0.000039898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523566 RMS 0.000105761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000527518 RMS 0.000070494 Search for a local minimum. Step number 28 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 Trust test= 1.43D+00 RLast= 5.30D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00041 0.00179 0.00340 0.00367 0.00386 Eigenvalues --- 0.00621 0.00660 0.00987 0.01042 0.01385 Eigenvalues --- 0.01487 0.01670 0.01913 0.01969 0.01990 Eigenvalues --- 0.02000 0.02042 0.02053 0.02148 0.02154 Eigenvalues --- 0.02315 0.02480 0.02645 0.03097 0.03435 Eigenvalues --- 0.03695 0.03962 0.04543 0.04661 0.04761 Eigenvalues --- 0.04911 0.05293 0.05387 0.05418 0.05575 Eigenvalues --- 0.05887 0.05983 0.06966 0.07121 0.07293 Eigenvalues --- 0.07375 0.07421 0.07489 0.07713 0.07948 Eigenvalues --- 0.08041 0.09777 0.10123 0.11443 0.12714 Eigenvalues --- 0.13632 0.14955 0.15118 0.15553 0.15733 Eigenvalues --- 0.15888 0.15923 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.16073 0.16081 Eigenvalues --- 0.16388 0.16468 0.16711 0.16867 0.17443 Eigenvalues --- 0.19106 0.19273 0.20044 0.20751 0.21999 Eigenvalues --- 0.22009 0.22136 0.22366 0.22629 0.23537 Eigenvalues --- 0.23746 0.24337 0.24782 0.24966 0.25246 Eigenvalues --- 0.25571 0.25939 0.26209 0.27401 0.28325 Eigenvalues --- 0.29166 0.29214 0.29436 0.29825 0.30092 Eigenvalues --- 0.31738 0.32640 0.32723 0.33655 0.33818 Eigenvalues --- 0.34812 0.34871 0.34916 0.34932 0.35333 Eigenvalues --- 0.37499 0.39265 0.39952 0.40881 0.41766 Eigenvalues --- 0.42846 0.43364 0.44770 0.45696 0.46451 Eigenvalues --- 0.46963 0.48120 0.50003 0.50044 0.50055 Eigenvalues --- 0.50057 0.50064 0.50065 0.50091 0.50157 Eigenvalues --- 0.50567 0.50582 0.51803 0.53253 0.55783 Eigenvalues --- 0.56496 0.57224 0.58891 0.59391 0.65650 Eigenvalues --- 0.74986 0.82443 0.87788 0.89018 0.91746 Eigenvalues --- 1.347001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28870727D-06. Quartic linear search produced a step of 0.80288. Iteration 1 RMS(Cart)= 0.00780806 RMS(Int)= 0.00009998 Iteration 2 RMS(Cart)= 0.00010466 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85972 -0.00002 -0.00001 -0.00014 -0.00016 2.85956 R2 2.05201 -0.00001 0.00000 -0.00002 -0.00002 2.05198 R3 2.04583 0.00000 0.00007 0.00009 0.00016 2.04599 R4 2.04367 -0.00005 0.00005 -0.00003 0.00002 2.04369 R5 2.29890 -0.00004 -0.00014 -0.00003 -0.00016 2.29874 R6 2.52784 0.00013 0.00023 0.00037 0.00060 2.52844 R7 2.74966 0.00011 0.00008 0.00008 0.00016 2.74983 R8 1.90976 0.00008 -0.00002 0.00008 0.00006 1.90982 R9 2.89964 0.00006 0.00004 0.00018 0.00022 2.89986 R10 2.88948 -0.00018 -0.00033 0.00000 -0.00033 2.88915 R11 2.05073 0.00002 0.00008 0.00002 0.00010 2.05083 R12 2.27868 -0.00015 0.00002 -0.00007 -0.00006 2.27863 R13 2.54254 0.00001 -0.00023 -0.00030 -0.00054 2.54200 R14 2.65384 -0.00006 -0.00024 0.00016 -0.00008 2.65376 R15 2.04312 0.00002 0.00005 0.00005 0.00010 2.04322 R16 2.04328 0.00000 0.00005 -0.00004 0.00000 2.04328 R17 3.13178 0.00028 0.00054 0.00070 0.00124 3.13302 R18 2.72355 -0.00004 -0.00012 -0.00002 -0.00014 2.72341 R19 1.88733 0.00020 0.00012 0.00018 0.00029 1.88763 R20 2.04647 -0.00002 -0.00008 -0.00012 -0.00020 2.04628 R21 2.04530 0.00006 0.00033 0.00028 0.00061 2.04591 R22 2.05242 -0.00014 -0.00022 -0.00027 -0.00049 2.05193 R23 2.86509 -0.00001 -0.00009 -0.00007 -0.00015 2.86494 R24 2.04979 0.00001 0.00003 0.00001 0.00004 2.04983 R25 2.05161 0.00003 0.00010 0.00011 0.00021 2.05182 R26 2.04299 -0.00007 -0.00001 -0.00006 -0.00007 2.04292 R27 2.27617 0.00005 0.00000 0.00006 0.00006 2.27623 R28 2.55109 -0.00013 -0.00003 -0.00018 -0.00020 2.55089 R29 2.75250 0.00053 0.00007 0.00041 0.00048 2.75298 R30 1.88256 0.00002 0.00004 -0.00001 0.00003 1.88259 R31 3.48607 -0.00001 -0.00004 0.00001 -0.00003 3.48604 R32 2.89804 0.00004 0.00016 -0.00003 0.00014 2.89817 R33 2.04174 0.00004 -0.00001 0.00008 0.00006 2.04180 R34 2.81812 0.00011 -0.00004 -0.00004 -0.00008 2.81804 R35 2.78050 0.00004 0.00009 -0.00002 0.00007 2.78057 R36 2.87201 -0.00011 0.00011 -0.00033 -0.00023 2.87179 R37 2.04987 -0.00006 0.00000 -0.00005 -0.00005 2.04982 R38 2.05127 0.00002 0.00005 0.00004 0.00010 2.05136 R39 2.62941 0.00001 0.00006 0.00000 0.00007 2.62948 R40 2.63287 -0.00005 -0.00001 -0.00009 -0.00009 2.63278 R41 2.62106 -0.00005 -0.00003 -0.00008 -0.00011 2.62095 R42 2.02756 -0.00002 -0.00004 0.00003 -0.00001 2.02755 R43 2.61650 0.00003 0.00000 0.00006 0.00005 2.61655 R44 2.03536 -0.00006 0.00001 -0.00005 -0.00004 2.03532 R45 2.61636 0.00005 -0.00001 0.00010 0.00009 2.61644 R46 2.03429 -0.00005 0.00002 -0.00003 -0.00001 2.03427 R47 2.61798 -0.00001 -0.00002 -0.00002 -0.00005 2.61793 R48 2.03499 -0.00006 0.00001 -0.00004 -0.00003 2.03496 R49 2.03444 -0.00005 0.00001 -0.00003 -0.00002 2.03442 A1 1.89422 -0.00001 0.00012 0.00005 0.00017 1.89440 A2 1.89468 -0.00002 -0.00013 -0.00009 -0.00023 1.89445 A3 1.96053 0.00007 0.00011 -0.00002 0.00010 1.96062 A4 1.88224 -0.00001 -0.00002 -0.00007 -0.00009 1.88215 A5 1.90508 0.00000 -0.00009 0.00016 0.00006 1.90514 A6 1.92524 -0.00003 0.00002 -0.00004 -0.00002 1.92522 A7 2.11038 -0.00003 0.00022 -0.00027 -0.00005 2.11033 A8 2.01084 0.00005 0.00010 -0.00007 0.00003 2.01087 A9 2.16141 -0.00001 -0.00032 0.00033 0.00001 2.16141 A10 2.14801 -0.00005 -0.00078 -0.00027 -0.00106 2.14694 A11 2.03612 0.00001 -0.00045 -0.00039 -0.00084 2.03528 A12 2.01103 0.00003 0.00014 -0.00044 -0.00031 2.01072 A13 1.95724 0.00003 0.00028 -0.00008 0.00020 1.95743 A14 1.90584 -0.00017 0.00019 0.00010 0.00028 1.90613 A15 1.89308 0.00007 0.00011 0.00017 0.00028 1.89336 A16 1.92278 0.00012 -0.00023 0.00041 0.00018 1.92297 A17 1.88155 -0.00005 -0.00008 -0.00030 -0.00037 1.88118 A18 1.90232 -0.00001 -0.00029 -0.00031 -0.00060 1.90172 A19 2.13389 0.00009 0.00017 0.00043 0.00060 2.13448 A20 2.00851 -0.00014 -0.00012 -0.00020 -0.00032 2.00819 A21 2.14029 0.00006 -0.00006 -0.00022 -0.00028 2.14002 A22 1.91757 -0.00027 -0.00019 0.00028 0.00009 1.91767 A23 1.92380 -0.00002 0.00032 0.00022 0.00054 1.92434 A24 1.90482 0.00014 -0.00037 -0.00024 -0.00061 1.90421 A25 1.94691 0.00010 0.00012 0.00001 0.00012 1.94704 A26 1.89808 0.00009 -0.00002 -0.00013 -0.00014 1.89794 A27 1.87154 -0.00002 0.00013 -0.00016 -0.00004 1.87150 A28 2.08064 -0.00026 0.00003 0.00027 0.00031 2.08095 A29 2.11279 0.00003 -0.00007 0.00019 0.00011 2.11290 A30 2.05342 -0.00006 0.00015 0.00021 0.00035 2.05377 A31 2.09458 0.00003 0.00009 0.00072 0.00080 2.09538 A32 1.89576 -0.00005 -0.00041 -0.00035 -0.00076 1.89500 A33 1.93026 -0.00005 0.00053 0.00052 0.00105 1.93131 A34 1.95547 0.00000 -0.00063 -0.00035 -0.00098 1.95449 A35 1.90007 0.00003 -0.00007 -0.00010 -0.00016 1.89990 A36 1.89772 0.00004 0.00053 0.00027 0.00080 1.89851 A37 1.88367 0.00003 0.00007 0.00001 0.00008 1.88375 A38 1.95716 0.00003 0.00009 0.00021 0.00030 1.95746 A39 1.89381 0.00000 -0.00028 -0.00010 -0.00038 1.89343 A40 1.90500 0.00004 0.00031 0.00002 0.00033 1.90533 A41 1.89002 -0.00002 -0.00015 -0.00007 -0.00022 1.88980 A42 1.91567 -0.00002 0.00000 -0.00001 -0.00001 1.91566 A43 1.90130 -0.00004 0.00002 -0.00005 -0.00003 1.90127 A44 2.11413 0.00000 0.00001 0.00004 0.00005 2.11418 A45 1.99909 0.00004 0.00003 0.00004 0.00007 1.99916 A46 2.16995 -0.00004 -0.00004 -0.00008 -0.00012 2.16983 A47 2.14807 -0.00004 0.00011 -0.00012 -0.00001 2.14806 A48 2.03171 0.00005 -0.00015 0.00056 0.00041 2.03212 A49 1.99704 0.00001 0.00013 0.00011 0.00024 1.99728 A50 1.89687 -0.00001 -0.00024 0.00002 -0.00022 1.89665 A51 1.96428 0.00001 0.00024 -0.00004 0.00020 1.96448 A52 1.86709 0.00000 0.00021 -0.00033 -0.00011 1.86697 A53 1.95918 0.00002 0.00016 0.00028 0.00044 1.95962 A54 1.84524 0.00003 -0.00022 0.00037 0.00015 1.84539 A55 1.92513 -0.00004 -0.00019 -0.00030 -0.00049 1.92465 A56 1.68063 -0.00001 -0.00048 0.00009 -0.00039 1.68024 A57 1.86655 -0.00014 0.00017 -0.00018 -0.00001 1.86654 A58 1.90461 0.00007 -0.00005 0.00008 0.00003 1.90465 A59 1.91106 0.00008 0.00023 -0.00003 0.00020 1.91127 A60 1.92118 -0.00001 -0.00027 0.00003 -0.00024 1.92093 A61 2.12633 0.00001 0.00024 0.00003 0.00026 2.12660 A62 2.04978 -0.00017 0.00041 -0.00085 -0.00044 2.04934 A63 1.89490 0.00007 -0.00018 0.00075 0.00057 1.89547 A64 1.86832 0.00004 -0.00009 -0.00030 -0.00039 1.86793 A65 1.89104 0.00006 -0.00015 0.00047 0.00033 1.89137 A66 1.89971 0.00003 0.00007 -0.00015 -0.00008 1.89964 A67 1.85034 -0.00002 -0.00011 0.00016 0.00004 1.85038 A68 2.15310 -0.00013 0.00013 -0.00041 -0.00028 2.15282 A69 2.07308 0.00007 -0.00012 0.00025 0.00013 2.07321 A70 2.05609 0.00006 -0.00002 0.00019 0.00017 2.05626 A71 2.10819 -0.00001 0.00000 -0.00006 -0.00005 2.10813 A72 2.09802 -0.00004 0.00003 -0.00020 -0.00017 2.09785 A73 2.07652 0.00005 -0.00003 0.00026 0.00023 2.07675 A74 2.12115 -0.00004 0.00001 -0.00014 -0.00014 2.12101 A75 2.07970 0.00002 -0.00001 0.00010 0.00009 2.07979 A76 2.08234 0.00001 0.00000 0.00004 0.00004 2.08238 A77 2.10732 -0.00002 -0.00001 -0.00007 -0.00008 2.10724 A78 2.08130 0.00002 0.00004 0.00007 0.00011 2.08141 A79 2.09455 0.00000 -0.00003 0.00000 -0.00003 2.09452 A80 2.09523 0.00000 -0.00001 0.00001 0.00000 2.09523 A81 2.09016 0.00000 0.00003 -0.00003 0.00000 2.09016 A82 2.09778 0.00000 -0.00002 0.00002 0.00000 2.09778 A83 2.07836 0.00002 0.00003 0.00007 0.00010 2.07846 A84 2.10265 -0.00002 -0.00003 -0.00007 -0.00010 2.10255 A85 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 D1 1.34067 -0.00004 0.00176 -0.00084 0.00092 1.34159 D2 -1.76635 -0.00003 0.00183 -0.00045 0.00138 -1.76496 D3 -0.70075 -0.00001 0.00179 -0.00074 0.00105 -0.69970 D4 2.47542 0.00000 0.00187 -0.00035 0.00152 2.47694 D5 -2.83448 0.00000 0.00179 -0.00061 0.00118 -2.83331 D6 0.34169 0.00001 0.00187 -0.00023 0.00164 0.34333 D7 -2.93460 -0.00001 0.00094 0.00093 0.00187 -2.93274 D8 -0.25312 -0.00004 -0.00171 -0.00191 -0.00362 -0.25674 D9 0.24271 0.00001 0.00100 0.00135 0.00235 0.24505 D10 2.92419 -0.00002 -0.00164 -0.00150 -0.00314 2.92105 D11 -1.48890 0.00000 -0.00064 -0.00144 -0.00208 -1.49099 D12 2.65803 -0.00006 -0.00068 -0.00197 -0.00264 2.65539 D13 0.58701 0.00000 -0.00050 -0.00175 -0.00224 0.58477 D14 2.10680 0.00003 0.00210 0.00136 0.00346 2.11026 D15 -0.02946 -0.00002 0.00207 0.00083 0.00290 -0.02656 D16 -2.10047 0.00004 0.00225 0.00105 0.00330 -2.09717 D17 -2.02635 0.00004 0.00084 -0.00380 -0.00296 -2.02931 D18 1.14837 0.00005 0.00116 -0.00435 -0.00319 1.14517 D19 0.10025 -0.00007 0.00111 -0.00344 -0.00233 0.09792 D20 -3.00822 -0.00005 0.00143 -0.00400 -0.00257 -3.01079 D21 2.17414 -0.00004 0.00059 -0.00376 -0.00318 2.17096 D22 -0.93433 -0.00002 0.00090 -0.00432 -0.00341 -0.93774 D23 -1.02991 0.00004 -0.00096 -0.00055 -0.00151 -1.03142 D24 1.12249 -0.00003 -0.00072 -0.00020 -0.00092 1.12157 D25 -3.10963 0.00001 -0.00060 -0.00041 -0.00101 -3.11064 D26 3.09648 0.00003 -0.00128 -0.00078 -0.00206 3.09441 D27 -1.03430 -0.00004 -0.00105 -0.00043 -0.00148 -1.03578 D28 1.01677 0.00001 -0.00093 -0.00064 -0.00157 1.01520 D29 1.03533 0.00002 -0.00088 -0.00047 -0.00136 1.03398 D30 -3.09544 -0.00005 -0.00065 -0.00012 -0.00077 -3.09621 D31 -1.04438 0.00000 -0.00053 -0.00034 -0.00086 -1.04524 D32 -3.06297 -0.00005 -0.00107 -0.00188 -0.00294 -3.06591 D33 -0.14716 -0.00002 -0.00026 0.00376 0.00350 -0.14366 D34 0.11188 -0.00003 -0.00075 -0.00245 -0.00320 0.10868 D35 3.02769 -0.00001 0.00006 0.00319 0.00324 3.03093 D36 1.92669 -0.00023 -0.00083 -0.00150 -0.00233 1.92436 D37 -0.21210 -0.00009 -0.00119 -0.00198 -0.00317 -0.21527 D38 -2.27266 -0.00017 -0.00140 -0.00171 -0.00311 -2.27577 D39 -3.11426 0.00005 -0.00103 0.00114 0.00012 -3.11414 D40 -1.14868 0.00009 -0.00092 0.00110 0.00018 -1.14850 D41 1.18251 0.00005 -0.00051 0.00106 0.00054 1.18306 D42 -3.04914 0.00000 -0.01629 -0.00799 -0.02427 -3.07341 D43 -0.96497 -0.00002 -0.01631 -0.00801 -0.02432 -0.98929 D44 1.13738 -0.00001 -0.01628 -0.00788 -0.02415 1.11322 D45 0.32351 -0.00001 -0.01712 -0.01369 -0.03081 0.29270 D46 2.40768 -0.00004 -0.01714 -0.01371 -0.03086 2.37683 D47 -1.77316 -0.00003 -0.01711 -0.01358 -0.03069 -1.80385 D48 -2.50765 -0.00002 0.00127 -0.00138 -0.00011 -2.50776 D49 0.63107 -0.00001 0.00061 -0.00086 -0.00025 0.63082 D50 1.68867 -0.00002 0.00159 -0.00135 0.00024 1.68891 D51 -1.45580 -0.00001 0.00093 -0.00084 0.00010 -1.45570 D52 -0.38106 0.00000 0.00155 -0.00124 0.00031 -0.38075 D53 2.75766 0.00001 0.00089 -0.00072 0.00016 2.75783 D54 2.81849 0.00001 -0.00026 -0.00077 -0.00103 2.81746 D55 0.18366 -0.00006 -0.00049 -0.00203 -0.00252 0.18114 D56 -0.32608 0.00002 -0.00094 -0.00023 -0.00117 -0.32726 D57 -2.96091 -0.00005 -0.00117 -0.00150 -0.00267 -2.96358 D58 -1.91439 -0.00001 0.00099 0.00049 0.00148 -1.91291 D59 2.18758 -0.00003 0.00079 0.00014 0.00093 2.18851 D60 0.07049 0.00002 0.00073 0.00076 0.00149 0.07198 D61 0.72948 0.00007 0.00114 0.00185 0.00299 0.73248 D62 -1.45173 0.00004 0.00094 0.00150 0.00244 -1.44929 D63 2.71436 0.00009 0.00088 0.00212 0.00300 2.71737 D64 -1.02984 -0.00007 -0.00144 -0.00092 -0.00235 -1.03220 D65 -2.95832 0.00007 -0.00148 -0.00074 -0.00223 -2.96055 D66 0.94296 0.00000 -0.00178 -0.00078 -0.00256 0.94040 D67 1.15437 -0.00006 -0.00119 -0.00076 -0.00194 1.15243 D68 -0.77411 0.00008 -0.00123 -0.00058 -0.00182 -0.77593 D69 3.12717 0.00001 -0.00153 -0.00062 -0.00215 3.12502 D70 -3.02902 -0.00008 -0.00146 -0.00073 -0.00219 -3.03122 D71 1.32568 0.00006 -0.00151 -0.00056 -0.00207 1.32362 D72 -1.05623 -0.00001 -0.00180 -0.00059 -0.00240 -1.05862 D73 -1.00134 -0.00002 0.00167 -0.00441 -0.00274 -1.00408 D74 1.15022 0.00000 0.00163 -0.00377 -0.00215 1.14807 D75 3.14068 0.00003 0.00136 -0.00338 -0.00202 3.13866 D76 3.13514 -0.00002 0.00167 -0.00462 -0.00295 3.13219 D77 -0.99649 -0.00001 0.00163 -0.00398 -0.00235 -0.99884 D78 0.99397 0.00002 0.00137 -0.00359 -0.00222 0.99175 D79 1.08230 -0.00005 0.00197 -0.00506 -0.00309 1.07921 D80 -3.04933 -0.00003 0.00193 -0.00442 -0.00249 -3.05183 D81 -1.05887 0.00000 0.00166 -0.00403 -0.00236 -1.06123 D82 -0.52251 0.00003 0.00044 0.00227 0.00270 -0.51980 D83 2.66626 0.00002 0.00057 0.00147 0.00204 2.66830 D84 -2.67602 0.00002 0.00050 0.00149 0.00198 -2.67404 D85 0.51275 0.00000 0.00063 0.00069 0.00132 0.51407 D86 1.60252 -0.00001 0.00067 0.00113 0.00180 1.60432 D87 -1.49189 -0.00003 0.00081 0.00033 0.00113 -1.49076 D88 -3.08991 -0.00001 0.00008 -0.00048 -0.00040 -3.09031 D89 0.08470 -0.00001 0.00010 -0.00076 -0.00067 0.08404 D90 0.00493 0.00001 -0.00005 0.00031 0.00026 0.00519 D91 -3.10364 0.00000 -0.00004 0.00003 -0.00001 -3.10364 D92 3.08851 0.00000 0.00003 0.00032 0.00035 3.08885 D93 -0.05208 0.00001 0.00007 0.00040 0.00047 -0.05161 D94 -0.00854 -0.00001 0.00015 -0.00042 -0.00027 -0.00881 D95 3.13406 0.00000 0.00019 -0.00034 -0.00015 3.13391 D96 0.00209 0.00000 -0.00006 -0.00004 -0.00010 0.00199 D97 -3.13333 0.00000 0.00006 -0.00024 -0.00017 -3.13350 D98 3.11107 0.00000 -0.00007 0.00023 0.00015 3.11122 D99 -0.02435 0.00000 0.00005 0.00003 0.00008 -0.02428 D100 0.00510 0.00000 -0.00014 0.00026 0.00012 0.00522 D101 -3.14098 0.00000 0.00001 0.00014 0.00015 -3.14083 D102 -3.13750 0.00000 -0.00018 0.00018 0.00000 -3.13750 D103 -0.00039 0.00000 -0.00003 0.00006 0.00003 -0.00037 D104 -0.00568 0.00000 0.00008 -0.00013 -0.00005 -0.00573 D105 -3.14046 0.00000 0.00005 -0.00003 0.00001 -3.14045 D106 3.12970 0.00000 -0.00005 0.00007 0.00002 3.12972 D107 -0.00509 0.00000 -0.00008 0.00017 0.00009 -0.00500 D108 0.00213 0.00000 0.00002 0.00002 0.00004 0.00217 D109 3.13692 0.00000 0.00005 -0.00008 -0.00003 3.13689 D110 -3.13496 0.00000 -0.00013 0.00015 0.00002 -3.13494 D111 -0.00018 0.00000 -0.00010 0.00005 -0.00005 -0.00022 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.048211 0.001800 NO RMS Displacement 0.007808 0.001200 NO Predicted change in Energy=-4.015244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555898 -3.574584 -1.600580 2 6 0 0.662750 -3.157620 -0.806316 3 8 0 1.781444 -3.468947 -1.168711 4 7 0 0.405835 -2.475793 0.315885 5 6 0 1.434309 -1.777603 1.072339 6 6 0 2.153585 -2.703656 2.062227 7 8 0 2.098737 -2.538441 3.255392 8 6 0 0.800909 -0.601230 1.815571 9 8 0 0.197599 0.274096 0.898015 10 1 0 -0.528833 -2.104700 0.416217 11 7 0 2.879521 -3.686107 1.498945 12 6 0 3.532530 -4.684936 2.306950 13 1 0 2.796573 -3.816774 0.512119 14 6 0 -0.588155 4.952846 0.933598 15 6 0 -1.427457 3.974949 0.135023 16 8 0 -2.545995 4.254331 -0.213846 17 7 0 -0.815039 2.803545 -0.138681 18 6 0 -1.537819 1.601515 -0.532410 19 15 0 -1.456029 0.383588 0.850701 20 8 0 -1.965820 -0.937122 0.382038 21 8 0 -1.934124 1.002432 2.097104 22 6 0 -1.027889 1.014959 -1.854529 23 6 0 -1.055319 1.917157 -3.077120 24 6 0 -1.989455 2.932514 -3.257675 25 6 0 -0.136343 1.689950 -4.099315 26 6 0 -2.003350 3.685491 -4.422343 27 6 0 -0.150460 2.437258 -5.264861 28 6 0 -1.089043 3.442204 -5.433216 29 1 0 0.044329 2.631166 0.334856 30 1 0 -0.757089 -4.622543 -1.399574 31 1 0 2.174902 -1.397277 0.376177 32 1 0 0.091177 -0.959750 2.548235 33 1 0 1.571690 -0.065178 2.351916 34 1 0 4.111615 -5.329446 1.657476 35 1 0 4.198346 -4.220970 3.023575 36 1 0 0.460588 4.910485 0.659799 37 1 0 -0.010817 0.666993 -1.709263 38 1 0 -2.692499 3.163437 -2.480764 39 1 0 0.600973 0.914071 -3.979329 40 1 0 -2.732126 4.470020 -4.532936 41 1 0 0.572901 2.236903 -6.037019 42 1 0 -1.103067 4.030026 -6.335029 43 1 0 -1.621192 0.129219 -2.059082 44 1 0 -2.579432 1.874673 -0.621040 45 1 0 2.820047 -5.292220 2.857052 46 1 0 -0.329878 -3.476518 -2.654864 47 1 0 -1.430471 -2.990570 -1.348314 48 1 0 -0.675646 4.701944 1.986359 49 1 0 -0.966116 5.953811 0.778949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513215 0.000000 3 O 2.379252 1.216441 0.000000 4 N 2.409380 1.337995 2.254480 0.000000 5 C 3.786101 2.455422 2.829038 1.455146 0.000000 6 C 4.638531 3.264539 3.341126 2.481181 1.534539 7 O 5.630377 4.352346 4.532020 3.392719 2.405423 8 C 4.727775 3.664494 4.253374 2.432926 1.528870 9 O 4.650061 3.859765 4.559637 2.818532 2.401938 10 H 2.495748 2.005766 3.116174 1.010634 2.095570 11 N 4.628347 3.241542 2.892978 2.997267 2.431670 12 C 5.763412 4.501195 4.077396 4.315191 3.792016 13 H 3.970040 2.593445 1.994157 2.748157 2.515518 14 C 8.896075 8.388786 8.997850 7.520257 7.029122 15 C 7.795343 7.491904 8.210259 6.708631 6.493082 16 O 8.196061 8.098400 8.904354 7.368072 7.340389 17 N 6.548651 6.177790 6.866355 5.437699 5.245288 18 C 5.375608 5.250419 6.093601 4.595850 4.777782 19 P 4.741955 4.446919 5.422294 3.453784 3.615787 20 O 3.588155 3.640354 4.780894 2.827832 3.569846 21 O 6.043298 5.699091 6.668150 4.554800 4.486098 22 C 4.620732 4.622491 5.335551 4.353345 4.735755 23 C 5.708661 5.819079 6.379605 5.739814 6.088309 24 C 6.866103 7.080473 7.717652 6.910683 7.256472 25 C 5.842518 5.914502 6.235428 6.094372 6.421595 26 C 7.922509 8.186080 8.723346 8.137346 8.476699 27 C 7.052203 7.200180 7.442711 7.456022 7.774101 28 C 8.013030 8.248313 8.613344 8.385077 8.714123 29 H 6.528209 5.932518 6.518409 5.119773 4.681150 30 H 1.085863 2.124593 2.797897 2.983912 4.359617 31 H 4.013167 2.604554 2.614059 2.072783 1.085250 32 H 4.946587 4.050968 4.792573 2.716759 2.156654 33 H 5.697788 4.512627 4.901475 3.363882 2.142099 34 H 5.956522 4.762538 4.108344 4.865799 4.486195 35 H 6.663593 5.319701 4.897165 4.975979 4.173400 36 H 8.839624 8.202725 8.677730 7.394483 6.771177 37 H 4.277838 3.987063 4.539867 3.761905 3.975141 38 H 7.123251 7.349642 8.107167 7.015827 7.353159 39 H 5.210069 5.162411 5.338907 5.475228 5.784367 40 H 8.834610 9.142963 9.732293 9.033393 9.370757 41 H 7.397942 7.514599 7.597218 7.911814 8.209826 42 H 8.974658 9.238345 9.552268 9.425344 9.748637 43 H 3.881137 4.193939 5.031649 4.066374 4.772615 44 H 5.894793 5.989161 6.918920 5.358750 5.684783 45 H 5.849595 4.757175 4.539801 4.496466 4.178278 46 H 1.082689 2.122295 2.581934 3.219949 4.459900 47 H 1.081475 2.168696 3.252307 2.531122 3.941803 48 H 9.021163 8.447668 9.096989 7.448489 6.875454 49 H 9.829585 9.390658 10.006540 8.553064 8.100795 6 7 8 9 10 6 C 0.000000 7 O 1.205797 0.000000 8 C 2.512124 2.740480 0.000000 9 O 3.748103 4.133028 1.404311 0.000000 10 H 3.203664 3.892707 2.446800 2.533476 0.000000 11 N 1.345169 2.238720 3.733276 4.820480 3.910245 12 C 2.426283 2.750045 4.937597 6.139940 5.169831 13 H 2.013778 3.105906 4.002673 4.861975 3.741486 14 C 8.210540 8.290326 5.792679 4.744405 7.076734 15 C 7.819318 8.037101 5.360156 4.113305 6.152132 16 O 8.699433 8.930336 6.236728 4.960425 6.700986 17 N 6.632193 6.967542 4.245337 2.915182 4.947797 18 C 6.236434 6.686645 3.979291 2.611481 3.956512 19 P 4.901855 5.192028 2.644732 1.657924 2.690734 20 O 4.786771 5.228863 3.134108 2.532521 1.851848 21 O 5.517759 5.490299 3.182986 2.551966 3.801907 22 C 6.268241 6.965180 4.407517 3.102772 3.890709 23 C 7.619834 8.360690 5.807434 4.480084 5.353124 24 C 8.788205 9.437410 6.783164 5.396309 6.403471 25 C 7.906463 8.773061 6.412007 5.204754 5.911299 26 C 10.007545 10.701031 8.071643 6.692383 7.688445 27 C 9.242502 10.119841 7.763378 6.540753 7.283351 28 C 10.220954 11.019163 8.512708 7.195612 8.080709 29 H 5.991085 6.282910 3.635012 2.428255 4.771118 30 H 4.913066 5.845335 5.379171 5.492487 3.112672 31 H 2.133036 3.098053 2.143223 2.641123 2.795037 32 H 2.744255 2.650025 1.081228 2.063233 2.498164 33 H 2.717368 2.685345 1.081258 2.029055 3.509811 34 H 3.300375 3.794037 5.774235 6.877207 5.785625 35 H 2.721669 2.700555 5.109244 6.381975 5.798546 36 H 7.925162 8.056497 5.641864 4.649948 7.088802 37 H 5.501822 6.274777 3.832982 2.644939 3.531047 38 H 8.862622 9.400577 6.695903 5.302556 6.389618 39 H 7.211030 8.155018 5.993078 4.935662 5.450713 40 H 10.900825 11.537496 8.860218 7.462191 8.519130 41 H 9.617976 10.558455 8.352853 7.217212 7.855418 42 H 11.245539 12.057051 9.565874 8.253221 9.140237 43 H 6.265725 7.014122 4.627426 3.474681 3.508668 44 H 7.110729 7.509165 4.847048 3.547009 4.595245 45 H 2.788653 2.874415 5.212196 6.457471 5.228093 46 H 5.386636 6.458272 5.434220 5.193099 3.369422 47 H 4.955761 5.818406 4.549525 4.284232 2.170550 48 H 7.928002 7.856897 5.507543 4.642509 6.986938 49 H 9.291452 9.361861 6.867716 5.798929 8.078515 11 12 13 14 15 11 N 0.000000 12 C 1.441164 0.000000 13 H 0.998889 2.125266 0.000000 14 C 9.326087 10.571329 9.409584 0.000000 15 C 8.893937 10.213341 8.871053 1.516058 0.000000 16 O 9.768338 11.100152 9.706328 2.374382 1.204530 17 N 7.645075 8.997767 7.569406 2.412624 1.349873 18 C 7.183192 8.560951 7.016827 3.779214 2.467961 19 P 5.981607 7.259223 5.986844 4.651688 3.662088 20 O 5.681701 6.926994 5.566840 6.074035 4.947655 21 O 6.746211 7.891419 6.936600 4.332569 3.597545 22 C 6.972349 8.402626 6.600998 4.844995 3.588803 23 C 8.235284 9.675960 7.784452 5.051684 3.832865 24 C 9.494130 10.930824 9.092322 4.859234 3.593454 25 C 8.326941 9.753976 7.758308 6.015052 4.981748 26 C 10.641641 12.082773 10.181953 5.682875 4.602719 27 C 9.613816 11.028254 9.009519 6.703779 5.757948 28 C 10.705941 12.137525 10.155678 6.562717 5.603894 29 H 7.021492 8.341586 7.013003 2.479663 2.002958 30 H 4.743760 5.669484 4.114894 9.856993 8.759066 31 H 2.644965 4.047189 2.501784 6.947609 6.472708 32 H 4.038427 5.077218 4.430296 6.166631 5.699219 33 H 3.943236 5.018873 4.354270 5.644211 5.498374 34 H 2.060036 1.082842 2.308539 11.328608 10.934850 35 H 2.085636 1.082649 2.904437 10.556396 10.352124 36 H 8.969772 10.208920 9.035690 1.084722 2.171481 37 H 6.131568 7.571553 5.737608 5.068192 4.043616 38 H 9.685130 11.102709 9.370732 4.391824 3.016824 39 H 7.507656 8.914046 6.882925 6.470131 5.514653 40 H 11.592954 13.032390 11.166470 5.891751 4.872073 41 H 9.858666 11.238019 9.191460 7.570595 6.716869 42 H 11.694907 13.119570 11.120382 7.345044 6.478413 43 H 6.890042 8.294527 6.457444 5.769808 4.431847 44 H 8.075690 9.431738 7.910629 3.982114 2.511939 45 H 2.104184 1.085836 2.770596 10.967083 10.551358 46 H 5.253408 6.402973 4.463211 9.165039 8.031967 47 H 5.212167 6.392434 4.691666 8.307495 7.121709 48 H 9.123387 10.291989 9.316558 1.085777 2.126308 49 H 10.403622 11.651419 10.473460 1.081065 2.131519 16 17 18 19 20 16 O 0.000000 17 N 2.259787 0.000000 18 C 2.855754 1.456814 0.000000 19 P 4.159801 2.691828 1.844732 0.000000 20 O 5.257648 3.948168 2.732047 1.491243 0.000000 21 O 4.036053 3.081411 2.725859 1.471416 2.589272 22 C 3.935736 2.487665 1.533648 2.810730 3.113289 23 C 3.985327 3.078610 2.609211 4.235585 4.576210 24 C 3.364793 3.335267 3.066366 4.864188 5.312453 25 C 5.242074 4.169814 3.833375 5.286853 5.507361 26 C 4.281295 4.532071 4.437482 6.245568 6.667236 27 C 5.878188 5.182041 5.001932 6.581958 6.824180 28 C 5.479423 5.339950 5.254277 6.998387 7.332422 29 H 3.105723 0.996226 2.077384 2.751142 4.095804 30 H 9.132635 7.532595 6.332489 5.532956 4.268196 31 H 7.387535 5.181866 4.858249 4.071893 4.166216 32 H 6.463004 4.712021 4.324822 2.660831 2.987333 33 H 6.495893 4.486549 4.557000 3.409123 4.141821 34 H 11.818392 9.676964 9.205972 8.017998 7.606212 35 H 11.304767 9.191176 8.913471 7.608896 7.467150 36 H 3.198958 2.589207 4.045278 4.919621 6.337122 37 H 4.640301 2.770984 2.142440 2.953367 3.281579 38 H 2.520006 3.023199 2.751176 4.511660 5.053541 39 H 5.936296 4.508412 4.114397 5.276539 5.388586 40 H 4.328476 5.075612 5.065461 6.878292 7.347202 41 H 6.907016 6.085873 5.929551 7.415660 7.597620 42 H 6.292951 6.323127 6.305320 8.065718 8.398564 43 H 4.612668 3.389667 2.122577 2.925546 2.686059 44 H 2.414477 2.051476 1.080476 2.377266 3.047766 45 H 11.373718 9.366412 8.831933 7.384109 6.927994 46 H 8.404509 6.782753 5.634745 5.334568 4.283411 47 H 7.417547 5.950944 4.665241 4.027563 2.738132 48 H 2.922236 2.852919 4.086587 4.532871 6.003121 49 H 2.523864 3.284669 4.581374 5.592187 6.974375 21 22 23 24 25 21 O 0.000000 22 C 4.054235 0.000000 23 C 5.327440 1.519685 0.000000 24 C 5.692270 2.563288 1.391460 0.000000 25 C 6.488475 2.507894 1.393206 2.384606 0.000000 26 C 7.050304 3.831049 2.415655 1.386946 2.751771 27 C 7.709651 3.797786 2.423940 2.766944 1.384617 28 C 7.960677 4.324611 2.806794 2.409046 2.399442 29 H 3.110076 2.924924 3.655218 4.139247 4.536563 30 H 6.726999 5.662309 6.758016 7.877192 6.893583 31 H 5.060068 4.588333 5.774519 7.020958 5.907864 32 H 2.855787 4.953394 6.421501 7.292965 7.159791 33 H 3.673616 5.061490 6.348643 7.289405 6.900452 34 H 8.765666 8.888203 10.081015 11.386033 10.022860 35 H 8.108605 8.861398 10.124035 11.354089 10.220767 36 H 4.803475 4.869551 5.022206 5.026100 5.777313 37 H 4.277857 1.084720 2.127188 3.383072 2.602796 38 H 5.118784 2.789096 2.142245 1.072934 3.365235 39 H 6.584646 2.679206 2.136228 3.362323 1.077043 40 H 7.524520 4.692093 3.383517 2.131144 3.828173 41 H 8.600759 4.642079 3.393278 3.843734 2.134685 42 H 8.997658 5.401033 3.883357 3.385310 3.377710 43 H 4.258440 1.085535 2.133855 3.070946 2.967021 44 H 2.926694 2.160529 2.890857 2.901542 4.254551 45 H 7.924791 8.762769 10.109797 11.321107 10.289898 46 H 6.724269 4.615313 5.458598 6.647802 5.368080 47 H 5.297984 4.057411 5.216828 6.248283 5.581222 48 H 3.909274 5.335761 5.791201 5.688310 6.811636 49 H 5.214473 5.597435 5.583171 5.144880 6.531960 26 27 28 29 30 26 C 0.000000 27 C 2.387703 0.000000 28 C 1.384561 1.385351 0.000000 29 H 5.285407 5.606458 5.934051 0.000000 30 H 8.928254 8.071507 9.023336 7.501121 0.000000 31 H 8.143593 7.206405 8.235470 4.557346 4.706613 32 H 8.634481 8.523058 9.190956 4.218522 5.451679 33 H 8.528717 8.200200 8.943685 3.697517 6.345586 34 H 12.475018 11.243030 12.420411 9.036785 5.792197 35 H 12.506593 11.486614 12.577680 8.452032 6.654461 36 H 5.779253 6.449172 6.456162 2.339691 9.828651 37 H 4.521318 3.974370 4.767829 2.835391 5.350890 38 H 2.125370 3.839335 3.371314 3.962481 8.095447 39 H 3.828777 2.130104 3.370668 4.676586 6.257280 40 H 1.076490 3.366428 2.136968 5.897922 9.818015 41 H 3.367886 1.076857 2.139950 6.405905 8.386105 42 H 2.141864 2.142342 1.076567 6.910911 9.967214 43 H 4.286971 4.215106 4.758554 3.842478 4.874511 44 H 4.249804 5.270813 5.275931 2.893120 6.792706 45 H 12.524139 11.598889 12.660952 8.766193 5.600289 46 H 7.564315 6.466608 7.494283 6.810452 1.752608 47 H 7.372085 6.814622 7.627816 6.050786 1.766184 48 H 6.623249 7.614776 7.537103 2.744804 9.920546 49 H 5.768411 7.039821 6.701811 3.501170 10.800413 31 32 33 34 35 31 H 0.000000 32 H 3.041575 0.000000 33 H 2.458027 1.740897 0.000000 34 H 4.566677 6.004299 5.886084 0.000000 35 H 4.367641 5.265961 4.961961 1.761383 0.000000 36 H 6.542719 6.177566 5.371688 10.917030 10.146021 37 H 3.658912 4.558836 4.419681 8.017896 8.000562 38 H 7.256295 7.073921 7.208471 11.642596 11.502650 39 H 5.175907 6.810300 6.479651 9.114805 9.399490 40 H 9.088646 9.359296 9.300110 13.460592 13.441191 41 H 7.543391 9.173725 8.756220 11.356821 11.702237 42 H 9.232604 10.258482 9.969354 13.366852 13.556083 43 H 4.761408 5.034424 5.448778 8.744993 8.867050 44 H 5.856944 5.020997 5.461987 10.092624 9.817248 45 H 4.662782 5.129561 5.397734 1.763098 1.753573 46 H 4.447963 5.795139 6.349885 6.461925 7.300938 47 H 4.302461 4.650025 5.591296 6.724569 7.232627 48 H 6.922341 5.740950 5.282954 11.120018 10.220079 49 H 8.004169 7.214262 6.718848 12.404316 11.629110 36 37 38 39 40 36 H 0.000000 37 H 4.882817 0.000000 38 H 4.780928 3.744178 0.000000 39 H 6.124749 2.364008 4.260552 0.000000 40 H 6.111622 5.462753 2.433134 4.905182 0.000000 41 H 7.211659 4.640561 4.916122 2.446377 4.262896 42 H 7.221346 5.822431 4.258243 4.261719 2.468799 43 H 5.881040 1.733460 3.245303 3.039961 5.118270 44 H 4.483127 3.039819 2.265451 4.723964 4.697028 45 H 10.700008 8.023543 11.418344 9.496233 13.443954 46 H 9.052825 4.262000 7.049914 4.679525 8.511487 47 H 8.368709 3.939983 6.383334 5.127886 8.215627 48 H 1.759056 5.511846 5.137109 7.181029 6.839890 49 H 1.771500 5.920662 4.625183 7.106051 5.791075 41 42 43 44 45 41 H 0.000000 42 H 2.472441 0.000000 43 H 5.008030 5.811065 0.000000 44 H 6.277040 6.282903 2.456175 0.000000 45 H 11.867681 13.667093 8.560665 9.623713 0.000000 46 H 6.700534 8.395810 3.876053 6.150786 6.603031 47 H 7.302323 8.617614 3.205409 5.051695 6.406997 48 H 8.485864 8.359405 6.178144 4.291432 10.623620 49 H 7.914632 7.370779 6.512251 4.604577 12.046857 46 47 48 49 46 H 0.000000 47 H 1.776097 0.000000 48 H 9.409981 8.418110 0.000000 49 H 10.056191 9.205587 1.763344 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234644 2.669032 1.912621 2 6 0 -2.769117 1.999990 0.665007 3 8 0 -3.282475 2.653367 -0.223413 4 7 0 -2.669085 0.665872 0.646239 5 6 0 -2.889705 -0.128869 -0.552578 6 6 0 -4.373592 -0.458021 -0.763648 7 8 0 -4.792584 -1.588416 -0.739213 8 6 0 -2.071776 -1.417206 -0.459718 9 8 0 -0.708105 -1.108528 -0.328536 10 1 0 -2.056369 0.248113 1.332852 11 7 0 -5.162019 0.602126 -1.016539 12 6 0 -6.589852 0.453419 -1.143544 13 1 0 -4.760058 1.511839 -0.923646 14 6 0 3.255359 -3.365383 -1.635036 15 6 0 3.201918 -2.375655 -0.487859 16 8 0 4.030105 -2.390590 0.386656 17 7 0 2.171775 -1.505248 -0.545770 18 6 0 1.702966 -0.750318 0.608616 19 15 0 0.054297 -1.406251 1.113273 20 8 0 -0.556008 -0.495207 2.123884 21 8 0 0.133031 -2.860098 1.325860 22 6 0 1.673156 0.761156 0.350484 23 6 0 2.975969 1.426649 -0.060907 24 6 0 4.228048 0.968004 0.336713 25 6 0 2.922913 2.586420 -0.831063 26 6 0 5.380783 1.651626 -0.020333 27 6 0 4.071708 3.273303 -1.185499 28 6 0 5.311550 2.807816 -0.778912 29 1 0 1.470418 -1.692969 -1.227918 30 1 0 -3.073116 2.924908 2.553395 31 1 0 -2.551532 0.442391 -1.411106 32 1 0 -2.422496 -2.024807 0.363003 33 1 0 -2.212467 -1.991699 -1.364861 34 1 0 -7.013950 1.412625 -1.413010 35 1 0 -6.831740 -0.265546 -1.916013 36 1 0 2.938280 -2.922047 -2.572873 37 1 0 0.928612 0.967545 -0.410880 38 1 0 4.315862 0.059740 0.901100 39 1 0 1.965445 2.956800 -1.156785 40 1 0 6.337168 1.270644 0.294327 41 1 0 3.997564 4.167324 -1.781192 42 1 0 6.209167 3.334443 -1.054494 43 1 0 1.310811 1.231686 1.259161 44 1 0 2.371471 -0.977338 1.426535 45 1 0 -7.047347 0.116536 -0.218207 46 1 0 -1.743215 3.590138 1.625782 47 1 0 -1.551304 2.033494 2.459179 48 1 0 2.590001 -4.192631 -1.407284 49 1 0 4.263835 -3.742672 -1.731630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2871472 0.1056922 0.0874149 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2653.3183380862 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74079944 A.U. after 10 cycles Convg = 0.6386D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054429 0.000035765 -0.000006413 2 6 -0.000102062 0.000039708 0.000055623 3 8 0.000047188 -0.000029380 0.000000852 4 7 0.000098024 -0.000050777 -0.000087649 5 6 -0.000004924 0.000020266 0.000049695 6 6 -0.000101284 0.000037803 0.000100598 7 8 0.000017820 0.000053060 -0.000030337 8 6 0.000046700 -0.000046602 -0.000031137 9 8 0.000013352 0.000107147 0.000034015 10 1 -0.000069325 0.000006113 -0.000006314 11 7 -0.000040190 -0.000169818 -0.000131427 12 6 -0.000040909 0.000006701 0.000070925 13 1 0.000055311 0.000041290 -0.000019707 14 6 -0.000033961 0.000001691 0.000043685 15 6 0.000118079 -0.000022638 -0.000136891 16 8 -0.000055283 -0.000017199 0.000056797 17 7 0.000058595 0.000318341 0.000244226 18 6 -0.000167689 -0.000343605 -0.000068624 19 15 0.000012872 0.000206229 0.000012001 20 8 -0.000000802 -0.000136482 0.000017419 21 8 -0.000016041 -0.000052800 -0.000032141 22 6 0.000044551 -0.000041154 0.000021593 23 6 0.000012911 0.000000546 -0.000009332 24 6 -0.000042501 0.000010456 0.000022081 25 6 0.000017320 -0.000044864 0.000035631 26 6 -0.000042922 0.000033150 0.000017116 27 6 0.000018478 0.000017408 -0.000054433 28 6 0.000024541 0.000007114 -0.000052068 29 1 0.000043146 -0.000016976 -0.000107134 30 1 0.000033145 -0.000007487 -0.000010835 31 1 0.000008495 0.000014167 0.000024390 32 1 -0.000000364 -0.000012775 -0.000003510 33 1 -0.000011852 0.000015081 0.000012652 34 1 0.000016406 -0.000030627 0.000010380 35 1 0.000011626 -0.000030519 0.000012514 36 1 -0.000002008 -0.000004827 0.000007851 37 1 -0.000045440 0.000022732 0.000020677 38 1 0.000034067 0.000000524 -0.000032229 39 1 -0.000029921 0.000031618 -0.000005673 40 1 0.000033508 -0.000032576 0.000004130 41 1 -0.000030169 0.000008109 0.000033373 42 1 0.000000107 -0.000022604 0.000037533 43 1 0.000005050 0.000005811 -0.000017622 44 1 0.000022068 0.000042514 -0.000052064 45 1 0.000073201 0.000055173 -0.000042112 46 1 -0.000033027 0.000004139 0.000047315 47 1 0.000041263 -0.000036690 -0.000045353 48 1 -0.000001059 0.000044603 -0.000027990 49 1 0.000018337 -0.000036861 0.000017924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343605 RMS 0.000066984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318560 RMS 0.000036103 Search for a local minimum. Step number 29 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 Trust test= 1.18D+00 RLast= 7.08D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00040 0.00179 0.00323 0.00344 0.00386 Eigenvalues --- 0.00634 0.00655 0.00983 0.01021 0.01368 Eigenvalues --- 0.01487 0.01697 0.01913 0.01968 0.01991 Eigenvalues --- 0.02000 0.02043 0.02054 0.02140 0.02150 Eigenvalues --- 0.02210 0.02461 0.02591 0.03079 0.03401 Eigenvalues --- 0.03700 0.03966 0.04535 0.04658 0.04781 Eigenvalues --- 0.04905 0.05294 0.05406 0.05420 0.05574 Eigenvalues --- 0.05896 0.05986 0.06957 0.07136 0.07299 Eigenvalues --- 0.07378 0.07416 0.07485 0.07722 0.07944 Eigenvalues --- 0.08083 0.09822 0.10122 0.11452 0.12669 Eigenvalues --- 0.13663 0.14959 0.15121 0.15552 0.15659 Eigenvalues --- 0.15895 0.15944 0.15994 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16070 0.16097 Eigenvalues --- 0.16393 0.16502 0.16700 0.16975 0.17379 Eigenvalues --- 0.19105 0.19282 0.20116 0.21059 0.21999 Eigenvalues --- 0.22019 0.22122 0.22515 0.22863 0.23544 Eigenvalues --- 0.23742 0.24360 0.24724 0.24958 0.25269 Eigenvalues --- 0.25534 0.25979 0.26342 0.27430 0.28413 Eigenvalues --- 0.29146 0.29328 0.29557 0.29890 0.30120 Eigenvalues --- 0.32396 0.32652 0.32809 0.33657 0.33865 Eigenvalues --- 0.34814 0.34872 0.34916 0.34939 0.35380 Eigenvalues --- 0.37360 0.39258 0.40130 0.40716 0.41779 Eigenvalues --- 0.42822 0.43342 0.44681 0.45940 0.46408 Eigenvalues --- 0.46867 0.47665 0.49828 0.50044 0.50050 Eigenvalues --- 0.50057 0.50059 0.50065 0.50087 0.50163 Eigenvalues --- 0.50492 0.50649 0.51533 0.53340 0.56039 Eigenvalues --- 0.57072 0.57734 0.58715 0.59358 0.65652 Eigenvalues --- 0.75356 0.80042 0.87700 0.89016 0.92134 Eigenvalues --- 1.346471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45157558D-06. Quartic linear search produced a step of 0.22556. Iteration 1 RMS(Cart)= 0.00340558 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85956 0.00002 -0.00004 0.00006 0.00003 2.85959 R2 2.05198 0.00000 -0.00001 -0.00001 -0.00002 2.05196 R3 2.04599 -0.00005 0.00004 0.00000 0.00003 2.04602 R4 2.04369 -0.00006 0.00001 -0.00007 -0.00007 2.04362 R5 2.29874 0.00005 -0.00004 -0.00001 -0.00004 2.29870 R6 2.52844 -0.00005 0.00014 -0.00003 0.00010 2.52855 R7 2.74983 0.00007 0.00004 0.00011 0.00014 2.74997 R8 1.90982 0.00007 0.00001 0.00012 0.00013 1.90996 R9 2.89986 0.00000 0.00005 0.00008 0.00013 2.89999 R10 2.88915 0.00002 -0.00007 -0.00001 -0.00008 2.88906 R11 2.05083 0.00000 0.00002 0.00003 0.00005 2.05088 R12 2.27863 -0.00002 -0.00001 0.00001 -0.00001 2.27862 R13 2.54200 0.00018 -0.00012 0.00004 -0.00008 2.54192 R14 2.65376 0.00003 -0.00002 0.00001 -0.00001 2.65375 R15 2.04322 0.00000 0.00002 0.00002 0.00005 2.04327 R16 2.04328 0.00001 0.00000 0.00000 0.00000 2.04328 R17 3.13302 0.00000 0.00028 0.00026 0.00054 3.13357 R18 2.72341 0.00006 -0.00003 -0.00003 -0.00007 2.72334 R19 1.88763 0.00001 0.00007 0.00000 0.00007 1.88769 R20 2.04628 0.00002 -0.00004 0.00005 0.00000 2.04628 R21 2.04591 0.00000 0.00014 0.00000 0.00014 2.04605 R22 2.05193 -0.00010 -0.00011 -0.00015 -0.00027 2.05167 R23 2.86494 0.00001 -0.00003 0.00000 -0.00004 2.86490 R24 2.04983 0.00000 0.00001 0.00000 0.00001 2.04984 R25 2.05182 -0.00004 0.00005 -0.00001 0.00004 2.05186 R26 2.04292 -0.00004 -0.00002 -0.00004 -0.00006 2.04286 R27 2.27623 0.00003 0.00001 0.00003 0.00004 2.27627 R28 2.55089 -0.00006 -0.00005 -0.00017 -0.00022 2.55067 R29 2.75298 0.00032 0.00011 0.00048 0.00058 2.75356 R30 1.88259 -0.00001 0.00001 -0.00003 -0.00002 1.88258 R31 3.48604 -0.00002 -0.00001 -0.00014 -0.00015 3.48589 R32 2.89817 -0.00002 0.00003 0.00005 0.00009 2.89826 R33 2.04180 -0.00001 0.00001 -0.00004 -0.00002 2.04178 R34 2.81804 0.00012 -0.00002 0.00013 0.00011 2.81815 R35 2.78057 -0.00004 0.00002 -0.00005 -0.00004 2.78054 R36 2.87179 0.00001 -0.00005 0.00006 0.00001 2.87180 R37 2.04982 -0.00005 -0.00001 -0.00006 -0.00007 2.04975 R38 2.05136 0.00000 0.00002 0.00000 0.00002 2.05139 R39 2.62948 0.00001 0.00001 0.00008 0.00009 2.62957 R40 2.63278 -0.00001 -0.00002 -0.00006 -0.00008 2.63269 R41 2.62095 -0.00001 -0.00003 -0.00006 -0.00008 2.62087 R42 2.02755 -0.00005 0.00000 -0.00006 -0.00007 2.02748 R43 2.61655 0.00002 0.00001 0.00006 0.00007 2.61662 R44 2.03532 -0.00004 -0.00001 -0.00005 -0.00006 2.03525 R45 2.61644 0.00002 0.00002 0.00005 0.00007 2.61651 R46 2.03427 -0.00005 0.00000 -0.00005 -0.00006 2.03422 R47 2.61793 -0.00002 -0.00001 -0.00007 -0.00008 2.61785 R48 2.03496 -0.00005 -0.00001 -0.00005 -0.00006 2.03491 R49 2.03442 -0.00004 0.00000 -0.00005 -0.00005 2.03437 A1 1.89440 -0.00004 0.00004 -0.00014 -0.00011 1.89429 A2 1.89445 0.00002 -0.00005 -0.00001 -0.00007 1.89439 A3 1.96062 0.00004 0.00002 0.00032 0.00034 1.96097 A4 1.88215 -0.00001 -0.00002 -0.00016 -0.00018 1.88198 A5 1.90514 0.00001 0.00001 0.00019 0.00021 1.90535 A6 1.92522 -0.00003 0.00000 -0.00022 -0.00022 1.92499 A7 2.11033 -0.00002 -0.00001 -0.00002 -0.00004 2.11029 A8 2.01087 0.00004 0.00001 0.00025 0.00026 2.01113 A9 2.16141 -0.00003 0.00000 -0.00023 -0.00023 2.16118 A10 2.14694 0.00004 -0.00024 -0.00001 -0.00025 2.14669 A11 2.03528 -0.00004 -0.00019 -0.00007 -0.00027 2.03501 A12 2.01072 0.00000 -0.00007 0.00012 0.00005 2.01076 A13 1.95743 -0.00002 0.00004 0.00024 0.00028 1.95772 A14 1.90613 0.00001 0.00006 0.00026 0.00033 1.90645 A15 1.89336 0.00001 0.00006 0.00011 0.00018 1.89354 A16 1.92297 0.00001 0.00004 -0.00016 -0.00012 1.92285 A17 1.88118 0.00000 -0.00008 -0.00017 -0.00026 1.88092 A18 1.90172 -0.00001 -0.00014 -0.00030 -0.00043 1.90128 A19 2.13448 -0.00005 0.00013 -0.00022 -0.00008 2.13440 A20 2.00819 0.00003 -0.00007 0.00008 0.00001 2.00820 A21 2.14002 0.00003 -0.00006 0.00012 0.00006 2.14007 A22 1.91767 -0.00001 0.00002 0.00014 0.00016 1.91783 A23 1.92434 -0.00003 0.00012 -0.00015 -0.00003 1.92431 A24 1.90421 0.00005 -0.00014 0.00010 -0.00004 1.90417 A25 1.94704 0.00001 0.00003 -0.00012 -0.00009 1.94694 A26 1.89794 0.00000 -0.00003 0.00000 -0.00003 1.89791 A27 1.87150 0.00000 -0.00001 0.00003 0.00002 1.87152 A28 2.08095 -0.00010 0.00007 -0.00016 -0.00009 2.08086 A29 2.11290 -0.00005 0.00002 0.00031 0.00033 2.11323 A30 2.05377 0.00002 0.00008 0.00040 0.00047 2.05424 A31 2.09538 0.00003 0.00018 0.00028 0.00045 2.09583 A32 1.89500 0.00003 -0.00017 0.00020 0.00003 1.89504 A33 1.93131 0.00004 0.00024 0.00003 0.00027 1.93158 A34 1.95449 0.00000 -0.00022 -0.00015 -0.00037 1.95411 A35 1.89990 -0.00003 -0.00004 -0.00002 -0.00006 1.89984 A36 1.89851 -0.00002 0.00018 -0.00008 0.00010 1.89861 A37 1.88375 -0.00003 0.00002 0.00002 0.00003 1.88378 A38 1.95746 0.00000 0.00007 0.00020 0.00027 1.95773 A39 1.89343 0.00004 -0.00009 -0.00006 -0.00015 1.89328 A40 1.90533 0.00001 0.00007 0.00009 0.00016 1.90549 A41 1.88980 -0.00001 -0.00005 -0.00003 -0.00008 1.88972 A42 1.91566 0.00000 0.00000 -0.00002 -0.00002 1.91565 A43 1.90127 -0.00003 -0.00001 -0.00020 -0.00020 1.90106 A44 2.11418 -0.00002 0.00001 -0.00009 -0.00008 2.11410 A45 1.99916 0.00003 0.00002 0.00014 0.00015 1.99932 A46 2.16983 -0.00001 -0.00003 -0.00004 -0.00007 2.16977 A47 2.14806 0.00000 0.00000 0.00024 0.00024 2.14829 A48 2.03212 0.00003 0.00009 0.00044 0.00053 2.03266 A49 1.99728 -0.00002 0.00005 0.00019 0.00025 1.99753 A50 1.89665 0.00002 -0.00005 -0.00008 -0.00012 1.89653 A51 1.96448 -0.00001 0.00005 -0.00012 -0.00008 1.96441 A52 1.86697 -0.00001 -0.00003 -0.00008 -0.00010 1.86687 A53 1.95962 -0.00002 0.00010 -0.00003 0.00007 1.95969 A54 1.84539 0.00002 0.00003 0.00036 0.00040 1.84579 A55 1.92465 0.00000 -0.00011 -0.00003 -0.00014 1.92450 A56 1.68024 0.00002 -0.00009 -0.00026 -0.00035 1.67989 A57 1.86654 -0.00006 0.00000 -0.00007 -0.00007 1.86647 A58 1.90465 0.00001 0.00001 0.00027 0.00028 1.90492 A59 1.91127 0.00004 0.00005 -0.00002 0.00002 1.91129 A60 1.92093 0.00005 -0.00005 0.00013 0.00007 1.92101 A61 2.12660 -0.00005 0.00006 -0.00009 -0.00003 2.12657 A62 2.04934 0.00001 -0.00010 0.00016 0.00006 2.04939 A63 1.89547 -0.00003 0.00013 -0.00019 -0.00006 1.89541 A64 1.86793 0.00001 -0.00009 0.00004 -0.00005 1.86788 A65 1.89137 0.00001 0.00007 -0.00004 0.00004 1.89140 A66 1.89964 -0.00001 -0.00002 0.00003 0.00001 1.89965 A67 1.85038 0.00000 0.00001 -0.00001 0.00000 1.85038 A68 2.15282 0.00002 -0.00006 0.00007 0.00001 2.15283 A69 2.07321 -0.00001 0.00003 -0.00006 -0.00003 2.07317 A70 2.05626 0.00000 0.00004 -0.00001 0.00003 2.05629 A71 2.10813 0.00000 -0.00001 0.00000 -0.00002 2.10812 A72 2.09785 0.00001 -0.00004 0.00004 0.00000 2.09785 A73 2.07675 0.00000 0.00005 -0.00004 0.00001 2.07676 A74 2.12101 0.00000 -0.00003 0.00001 -0.00002 2.12099 A75 2.07979 0.00000 0.00002 0.00001 0.00003 2.07982 A76 2.08238 0.00000 0.00001 -0.00002 -0.00001 2.08237 A77 2.10724 0.00000 -0.00002 0.00000 -0.00001 2.10723 A78 2.08141 0.00000 0.00003 0.00003 0.00005 2.08146 A79 2.09452 0.00000 -0.00001 -0.00003 -0.00004 2.09448 A80 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A81 2.09016 0.00000 0.00000 0.00000 -0.00001 2.09016 A82 2.09778 0.00000 0.00000 0.00001 0.00001 2.09779 A83 2.07846 0.00000 0.00002 0.00000 0.00003 2.07848 A84 2.10255 0.00000 -0.00002 -0.00002 -0.00004 2.10251 A85 2.10216 0.00000 0.00000 0.00002 0.00002 2.10218 D1 1.34159 -0.00003 0.00021 -0.00353 -0.00332 1.33826 D2 -1.76496 -0.00002 0.00031 -0.00337 -0.00306 -1.76802 D3 -0.69970 -0.00001 0.00024 -0.00326 -0.00302 -0.70272 D4 2.47694 0.00000 0.00034 -0.00310 -0.00276 2.47418 D5 -2.83331 -0.00001 0.00027 -0.00318 -0.00292 -2.83622 D6 0.34333 0.00000 0.00037 -0.00302 -0.00265 0.34068 D7 -2.93274 -0.00002 0.00042 -0.00052 -0.00010 -2.93283 D8 -0.25674 0.00000 -0.00082 -0.00042 -0.00123 -0.25798 D9 0.24505 -0.00001 0.00053 -0.00036 0.00017 0.24523 D10 2.92105 0.00001 -0.00071 -0.00026 -0.00096 2.92008 D11 -1.49099 0.00001 -0.00047 0.00012 -0.00035 -1.49133 D12 2.65539 0.00000 -0.00060 -0.00002 -0.00062 2.65477 D13 0.58477 0.00001 -0.00051 0.00012 -0.00038 0.58439 D14 2.11026 0.00000 0.00078 0.00007 0.00085 2.11110 D15 -0.02656 -0.00001 0.00065 -0.00007 0.00058 -0.02598 D16 -2.09717 0.00000 0.00074 0.00007 0.00081 -2.09636 D17 -2.02931 -0.00002 -0.00067 -0.00242 -0.00308 -2.03239 D18 1.14517 0.00000 -0.00072 -0.00189 -0.00261 1.14256 D19 0.09792 -0.00001 -0.00053 -0.00203 -0.00256 0.09536 D20 -3.01079 0.00001 -0.00058 -0.00150 -0.00208 -3.01287 D21 2.17096 -0.00002 -0.00072 -0.00259 -0.00330 2.16766 D22 -0.93774 0.00000 -0.00077 -0.00206 -0.00283 -0.94057 D23 -1.03142 0.00001 -0.00034 -0.00054 -0.00088 -1.03230 D24 1.12157 -0.00001 -0.00021 -0.00069 -0.00090 1.12067 D25 -3.11064 -0.00001 -0.00023 -0.00068 -0.00091 -3.11155 D26 3.09441 0.00002 -0.00047 -0.00091 -0.00137 3.09304 D27 -1.03578 0.00000 -0.00033 -0.00106 -0.00139 -1.03717 D28 1.01520 0.00000 -0.00035 -0.00105 -0.00140 1.01379 D29 1.03398 0.00002 -0.00031 -0.00042 -0.00073 1.03325 D30 -3.09621 0.00000 -0.00017 -0.00058 -0.00075 -3.09696 D31 -1.04524 0.00000 -0.00019 -0.00056 -0.00076 -1.04600 D32 -3.06591 -0.00002 -0.00066 -0.00260 -0.00326 -3.06917 D33 -0.14366 0.00001 0.00079 0.00248 0.00327 -0.14039 D34 0.10868 0.00000 -0.00072 -0.00206 -0.00278 0.10590 D35 3.03093 0.00004 0.00073 0.00302 0.00375 3.03468 D36 1.92436 -0.00006 -0.00053 -0.00065 -0.00117 1.92318 D37 -0.21527 -0.00001 -0.00071 -0.00048 -0.00119 -0.21646 D38 -2.27577 -0.00001 -0.00070 -0.00045 -0.00115 -2.27692 D39 -3.11414 0.00007 0.00003 0.00234 0.00237 -3.11177 D40 -1.14850 0.00011 0.00004 0.00221 0.00225 -1.14625 D41 1.18306 0.00000 0.00012 0.00224 0.00237 1.18542 D42 -3.07341 0.00001 -0.00548 0.00320 -0.00227 -3.07568 D43 -0.98929 0.00002 -0.00549 0.00332 -0.00217 -0.99145 D44 1.11322 0.00001 -0.00545 0.00326 -0.00219 1.11103 D45 0.29270 -0.00003 -0.00695 -0.00201 -0.00896 0.28374 D46 2.37683 -0.00002 -0.00696 -0.00189 -0.00885 2.36797 D47 -1.80385 -0.00002 -0.00692 -0.00196 -0.00888 -1.81273 D48 -2.50776 -0.00002 -0.00002 -0.00299 -0.00301 -2.51077 D49 0.63082 0.00001 -0.00006 -0.00269 -0.00275 0.62807 D50 1.68891 -0.00004 0.00005 -0.00303 -0.00298 1.68593 D51 -1.45570 0.00000 0.00002 -0.00274 -0.00272 -1.45841 D52 -0.38075 -0.00002 0.00007 -0.00281 -0.00274 -0.38349 D53 2.75783 0.00001 0.00004 -0.00252 -0.00248 2.75535 D54 2.81746 0.00001 -0.00023 0.00089 0.00066 2.81812 D55 0.18114 -0.00003 -0.00057 -0.00112 -0.00169 0.17945 D56 -0.32726 0.00005 -0.00026 0.00120 0.00093 -0.32632 D57 -2.96358 0.00001 -0.00060 -0.00082 -0.00142 -2.96499 D58 -1.91291 0.00000 0.00033 0.00022 0.00056 -1.91235 D59 2.18851 0.00001 0.00021 0.00040 0.00061 2.18912 D60 0.07198 0.00003 0.00034 0.00057 0.00091 0.07288 D61 0.73248 0.00004 0.00068 0.00227 0.00294 0.73542 D62 -1.44929 0.00006 0.00055 0.00244 0.00299 -1.44629 D63 2.71737 0.00007 0.00068 0.00261 0.00329 2.72065 D64 -1.03220 -0.00001 -0.00053 0.00041 -0.00012 -1.03231 D65 -2.96055 0.00003 -0.00050 0.00060 0.00010 -2.96045 D66 0.94040 0.00002 -0.00058 0.00063 0.00005 0.94045 D67 1.15243 -0.00003 -0.00044 0.00018 -0.00026 1.15217 D68 -0.77593 0.00002 -0.00041 0.00037 -0.00004 -0.77597 D69 3.12502 0.00001 -0.00048 0.00039 -0.00009 3.12493 D70 -3.03122 -0.00002 -0.00049 0.00035 -0.00014 -3.03136 D71 1.32362 0.00003 -0.00047 0.00054 0.00008 1.32369 D72 -1.05862 0.00002 -0.00054 0.00057 0.00003 -1.05860 D73 -1.00408 0.00001 -0.00062 0.00147 0.00085 -1.00323 D74 1.14807 0.00001 -0.00048 0.00138 0.00089 1.14896 D75 3.13866 0.00001 -0.00045 0.00129 0.00084 3.13950 D76 3.13219 0.00001 -0.00066 0.00168 0.00102 3.13321 D77 -0.99884 0.00001 -0.00053 0.00159 0.00106 -0.99778 D78 0.99175 0.00001 -0.00050 0.00150 0.00100 0.99276 D79 1.07921 -0.00001 -0.00070 0.00127 0.00057 1.07978 D80 -3.05183 -0.00001 -0.00056 0.00118 0.00061 -3.05121 D81 -1.06123 -0.00001 -0.00053 0.00109 0.00056 -1.06067 D82 -0.51980 -0.00001 0.00061 0.00003 0.00064 -0.51916 D83 2.66830 -0.00001 0.00046 0.00020 0.00066 2.66896 D84 -2.67404 0.00001 0.00045 0.00020 0.00065 -2.67339 D85 0.51407 0.00001 0.00030 0.00037 0.00067 0.51473 D86 1.60432 0.00001 0.00041 0.00022 0.00062 1.60495 D87 -1.49076 0.00001 0.00026 0.00039 0.00064 -1.49012 D88 -3.09031 0.00000 -0.00009 0.00002 -0.00007 -3.09039 D89 0.08404 0.00001 -0.00015 0.00024 0.00009 0.08413 D90 0.00519 0.00000 0.00006 -0.00015 -0.00009 0.00510 D91 -3.10364 0.00000 0.00000 0.00007 0.00007 -3.10357 D92 3.08885 0.00000 0.00008 -0.00001 0.00006 3.08892 D93 -0.05161 0.00000 0.00011 -0.00002 0.00008 -0.05153 D94 -0.00881 0.00000 -0.00006 0.00014 0.00008 -0.00873 D95 3.13391 0.00000 -0.00003 0.00014 0.00010 3.13401 D96 0.00199 0.00000 -0.00002 0.00008 0.00006 0.00205 D97 -3.13350 0.00000 -0.00004 0.00016 0.00013 -3.13338 D98 3.11122 0.00000 0.00003 -0.00014 -0.00011 3.11111 D99 -0.02428 0.00000 0.00002 -0.00005 -0.00004 -0.02431 D100 0.00522 0.00000 0.00003 -0.00006 -0.00003 0.00519 D101 -3.14083 0.00000 0.00003 -0.00005 -0.00001 -3.14084 D102 -3.13750 0.00000 0.00000 -0.00005 -0.00005 -3.13755 D103 -0.00037 0.00000 0.00001 -0.00004 -0.00003 -0.00040 D104 -0.00573 0.00000 -0.00001 0.00001 0.00000 -0.00573 D105 -3.14045 0.00000 0.00000 0.00002 0.00003 -3.14042 D106 3.12972 0.00000 0.00000 -0.00008 -0.00007 3.12965 D107 -0.00500 0.00000 0.00002 -0.00006 -0.00004 -0.00504 D108 0.00217 0.00000 0.00001 -0.00002 -0.00001 0.00216 D109 3.13689 0.00000 -0.00001 -0.00003 -0.00004 3.13685 D110 -3.13494 0.00000 0.00000 -0.00003 -0.00003 -3.13497 D111 -0.00022 0.00000 -0.00001 -0.00005 -0.00006 -0.00028 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.018158 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-1.391844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558268 -3.573099 -1.601069 2 6 0 0.660497 -3.155631 -0.807218 3 8 0 1.779218 -3.465622 -1.170594 4 7 0 0.403956 -2.475189 0.315974 5 6 0 1.432789 -1.776979 1.072067 6 6 0 2.153759 -2.703109 2.060758 7 8 0 2.102445 -2.536717 3.253914 8 6 0 0.799952 -0.601213 1.816647 9 8 0 0.196537 0.275327 0.900326 10 1 0 -0.530783 -2.104223 0.416821 11 7 0 2.877322 -3.686574 1.496292 12 6 0 3.534894 -4.683352 2.303066 13 1 0 2.794227 -3.816314 0.509321 14 6 0 -0.589947 4.953685 0.932970 15 6 0 -1.429196 3.974865 0.135507 16 8 0 -2.548159 4.253476 -0.212696 17 7 0 -0.816589 2.803601 -0.137805 18 6 0 -1.538974 1.600866 -0.531247 19 15 0 -1.457423 0.384017 0.852720 20 8 0 -1.966438 -0.937303 0.384747 21 8 0 -1.936345 1.003481 2.098475 22 6 0 -1.028054 1.013667 -1.852750 23 6 0 -1.053941 1.915436 -3.075700 24 6 0 -1.987040 2.931648 -3.257175 25 6 0 -0.134633 1.686931 -4.097247 26 6 0 -1.999485 3.684220 -4.422070 27 6 0 -0.147323 2.433873 -5.263088 28 6 0 -1.084781 3.439658 -5.432329 29 1 0 0.043900 2.631999 0.333957 30 1 0 -0.756241 -4.622284 -1.403351 31 1 0 2.172673 -1.395655 0.375655 32 1 0 0.090317 -0.960308 2.549159 33 1 0 1.571067 -0.065956 2.353307 34 1 0 4.109107 -5.330423 1.651815 35 1 0 4.205904 -4.217893 3.013966 36 1 0 0.459160 4.909910 0.660771 37 1 0 -0.011317 0.665311 -1.706369 38 1 0 -2.690227 3.163583 -2.480745 39 1 0 0.601795 0.910357 -3.976593 40 1 0 -2.727331 4.469469 -4.533390 41 1 0 0.576262 2.232525 -6.034734 42 1 0 -1.097686 4.027205 -6.334305 43 1 0 -1.621568 0.128105 -2.057525 44 1 0 -2.580531 1.873853 -0.620896 45 1 0 2.825394 -5.288057 2.859552 46 1 0 -0.333969 -3.471012 -2.655357 47 1 0 -1.434088 -2.992266 -1.345962 48 1 0 -0.679069 4.705035 1.986148 49 1 0 -0.966771 5.954680 0.775978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513230 0.000000 3 O 2.379223 1.216418 0.000000 4 N 2.409634 1.338050 2.254371 0.000000 5 C 3.786292 2.455367 2.828614 1.455221 0.000000 6 C 4.639068 3.264950 3.341159 2.481538 1.534610 7 O 5.632436 4.353741 4.532506 3.394133 2.405431 8 C 4.728388 3.664583 4.252930 2.433232 1.528826 9 O 4.651568 3.860368 4.559418 2.819543 2.402035 10 H 2.496043 2.005712 3.115991 1.010705 2.095722 11 N 4.627073 3.240737 2.892566 2.996355 2.431706 12 C 5.764451 4.502216 4.078183 4.315934 3.792256 13 H 3.968894 2.592794 1.993827 2.747616 2.515767 14 C 8.895414 8.387662 8.995702 7.520418 7.029413 15 C 7.793970 7.489961 8.207355 6.707921 6.492443 16 O 8.194054 8.095912 8.901024 7.366777 7.339274 17 N 6.547532 6.175949 6.863529 5.437027 5.244540 18 C 5.373660 5.247676 6.090030 4.594234 4.776173 19 P 4.742186 4.446357 5.421196 3.453677 3.615431 20 O 3.588012 3.639031 4.779270 2.826410 3.568222 21 O 6.044072 5.699549 6.668216 4.555816 4.487264 22 C 4.617625 4.618159 5.330117 4.350417 4.732653 23 C 5.704756 5.813865 6.372755 5.736419 6.084547 24 C 6.862639 7.075783 7.711263 6.907832 7.253188 25 C 5.837661 5.908208 6.227112 6.090143 6.416953 26 C 7.918575 8.180845 8.716131 8.134120 8.472942 27 C 7.047196 7.193741 7.433983 7.451760 7.769313 28 C 8.008404 8.242299 8.605101 8.381214 8.709686 29 H 6.527647 5.931200 6.515826 5.119895 4.681122 30 H 1.085853 2.124521 2.796533 2.985323 4.360654 31 H 4.013320 2.604493 2.613514 2.072997 1.085277 32 H 4.946891 4.050903 4.792239 2.716679 2.156614 33 H 5.698351 4.512666 4.900912 3.364116 2.142031 34 H 5.954312 4.761248 4.107537 4.864666 4.486173 35 H 6.664206 5.319752 4.895433 4.977046 4.173632 36 H 8.838129 8.200518 8.674445 7.393350 6.769905 37 H 4.274852 3.982387 4.534058 3.758332 3.971137 38 H 7.120531 7.345782 8.101778 7.013655 7.350570 39 H 5.204828 5.155642 5.330023 5.470575 5.779385 40 H 8.830981 9.138046 9.725381 9.030479 9.367275 41 H 7.392551 7.507746 7.587875 7.907196 8.204656 42 H 8.969901 9.232174 9.543739 9.421373 9.744034 43 H 3.877869 4.189750 5.026615 4.063666 4.769987 44 H 5.892332 5.986208 6.915170 5.357150 5.683435 45 H 5.855543 4.762271 4.545089 4.499486 4.178770 46 H 1.082707 2.122273 2.582656 3.219473 4.459245 47 H 1.081438 2.168921 3.252715 2.531365 3.942432 48 H 9.022762 8.449107 9.097684 7.451043 6.878372 49 H 9.828317 9.388945 10.003585 8.552964 8.100872 6 7 8 9 10 6 C 0.000000 7 O 1.205794 0.000000 8 C 2.512041 2.740145 0.000000 9 O 3.748120 4.132729 1.404306 0.000000 10 H 3.204366 3.894873 2.447326 2.534764 0.000000 11 N 1.345127 2.238714 3.733302 4.820627 3.909511 12 C 2.426439 2.750285 4.937648 6.140098 5.171030 13 H 2.014046 3.106239 4.002888 4.862345 3.741057 14 C 8.211354 8.291071 5.793927 4.744118 7.077003 15 C 7.819175 8.037265 5.360580 4.112729 6.151551 16 O 8.698891 8.930409 6.236672 4.959621 6.699733 17 N 6.631780 6.967317 4.245686 2.914843 4.947325 18 C 6.235301 6.686327 3.978987 2.611217 3.955119 19 P 4.902075 5.193176 2.644915 1.658211 2.690726 20 O 4.785719 5.229345 3.133083 2.532737 1.850361 21 O 5.519890 5.493620 3.184618 2.552441 3.802813 22 C 6.265294 6.962992 4.406123 3.102289 3.888376 23 C 7.616003 8.357538 5.805644 4.479110 5.350612 24 C 8.785051 9.435103 6.781748 5.395263 6.401478 25 C 7.901279 8.768311 6.409617 5.203656 5.908180 26 C 10.003723 10.697972 8.069906 6.691111 7.686223 27 C 9.237007 10.114719 7.760911 6.539513 7.280297 28 C 10.216070 11.014821 8.510495 7.194254 8.078000 29 H 5.991388 6.283261 3.636433 2.428575 4.771679 30 H 4.914406 5.849084 5.381369 5.495572 3.115203 31 H 2.132925 3.096987 2.142886 2.640563 2.795074 32 H 2.744756 2.651490 1.081252 2.063184 2.498234 33 H 2.716559 2.682930 1.081260 2.029029 3.510311 34 H 3.300515 3.794497 5.774349 6.877309 5.784649 35 H 2.722953 2.703418 5.110231 6.382125 5.800774 36 H 7.923995 8.054628 5.641336 4.648195 7.087846 37 H 5.497732 6.270995 3.830651 2.643889 3.528186 38 H 8.860448 9.399438 6.694970 5.301610 6.388181 39 H 7.205230 8.149509 5.990471 4.934758 5.447248 40 H 10.897417 11.534967 8.858697 7.460904 8.517207 41 H 9.611763 10.552435 8.350108 7.215946 7.852101 42 H 11.240379 12.052379 9.563541 8.251757 9.137477 43 H 6.263315 7.012911 4.626540 3.475063 3.506491 44 H 7.110088 7.509829 4.847188 3.547042 4.593844 45 H 2.787672 2.871942 5.211197 6.457607 5.231411 46 H 5.387041 6.459760 5.433263 5.192242 3.368253 47 H 4.956006 5.820090 4.550842 4.287413 2.170711 48 H 7.931651 7.860472 5.511126 4.644138 6.989333 49 H 9.292238 9.362910 6.869064 5.798604 8.078675 11 12 13 14 15 11 N 0.000000 12 C 1.441128 0.000000 13 H 0.998924 2.125526 0.000000 14 C 9.327023 10.571847 9.409835 0.000000 15 C 8.893564 10.212992 8.870147 1.516039 0.000000 16 O 9.767337 11.099526 9.704839 2.374329 1.204553 17 N 7.644450 8.997095 7.568358 2.412630 1.349758 18 C 7.181337 8.559723 7.014646 3.779679 2.468295 19 P 5.981129 7.259818 5.986420 4.651969 3.661882 20 O 5.679440 6.926578 5.564904 6.074456 4.947741 21 O 6.747639 7.894072 6.937877 4.333048 3.597161 22 C 6.968523 8.399245 6.596812 4.845195 3.589258 23 C 8.230458 9.671221 7.779057 5.051305 3.833264 24 C 9.489906 10.926859 9.087464 4.857758 3.593019 25 C 8.320703 9.747304 7.751412 6.015154 4.982644 26 C 10.636675 12.077792 10.176262 5.681091 4.602306 27 C 9.607162 11.020903 9.002126 6.703470 5.758705 28 C 10.699871 12.130994 10.148845 6.561568 5.604094 29 H 7.021657 8.341390 7.012545 2.480081 2.003168 30 H 4.741968 5.670545 4.112630 9.858257 8.759676 31 H 2.645877 4.047161 2.502756 6.946711 6.470983 32 H 4.038373 5.078063 4.430444 6.168480 5.700050 33 H 3.943305 5.017917 4.354491 5.646603 5.499858 34 H 2.060030 1.082843 2.307971 11.329639 10.934367 35 H 2.085849 1.082722 2.902989 10.556921 10.351868 36 H 8.969122 10.207250 9.034515 1.084728 2.171659 37 H 6.127004 7.566992 5.732829 5.068637 4.044260 38 H 9.681894 11.100061 9.366894 4.389657 3.015485 39 H 7.500818 8.906557 6.875435 6.470901 5.515932 40 H 11.588366 13.027920 11.161126 5.889309 4.871179 41 H 9.851242 11.229504 9.183272 7.570578 6.717848 42 H 11.688513 13.112543 11.113191 7.343668 6.478511 43 H 6.886319 8.291801 6.453401 5.770054 4.432151 44 H 8.073970 9.431061 7.908439 3.982749 2.512363 45 H 2.103788 1.085695 2.773190 10.966747 10.551003 46 H 5.253099 6.404984 4.463186 9.160629 8.026800 47 H 5.210444 6.392648 4.690392 8.309286 7.122899 48 H 9.127266 10.295617 9.319775 1.085796 2.126196 49 H 10.404311 11.651812 10.473230 1.081034 2.131598 16 17 18 19 20 16 O 0.000000 17 N 2.259664 0.000000 18 C 2.855918 1.457124 0.000000 19 P 4.159030 2.691876 1.844651 0.000000 20 O 5.257330 3.948364 2.732046 1.491302 0.000000 21 O 4.034637 3.081434 2.725842 1.471397 2.589288 22 C 3.936605 2.487895 1.533693 2.810763 3.113397 23 C 3.986968 3.078376 2.609301 4.235625 4.576621 24 C 3.366146 3.334190 3.066338 4.864376 5.313455 25 C 5.244235 4.170036 3.833528 5.286731 5.507303 26 C 4.282981 4.530967 4.437447 6.245685 6.668212 27 C 5.880598 5.182002 5.002091 6.581898 6.824372 28 C 5.481637 5.339334 5.254337 6.998403 7.333040 29 H 3.105928 0.996217 2.077812 2.752546 4.096823 30 H 9.132784 7.533195 6.332522 5.535753 4.270944 31 H 7.385465 5.180066 4.855712 4.070924 4.164422 32 H 6.463199 4.712671 4.324709 2.660942 2.985875 33 H 6.496913 4.487860 4.557554 3.409690 4.141065 34 H 11.817221 9.676134 9.203768 8.017458 7.603763 35 H 11.304548 9.190238 8.912358 7.610640 7.468124 36 H 3.199659 2.588783 4.045148 4.918724 6.336373 37 H 4.641288 2.771487 2.142408 2.952844 3.280798 38 H 2.520336 3.021502 2.751002 4.511960 5.054916 39 H 5.938483 4.509155 4.114621 5.276332 5.388038 40 H 4.329798 5.074172 5.065394 6.878500 7.348483 41 H 6.909586 6.086044 5.929721 7.415516 7.597557 42 H 6.295170 6.322408 6.305342 8.065703 8.399210 43 H 4.613096 3.389926 2.122586 2.926082 2.686768 44 H 2.414597 2.051658 1.080462 2.377504 3.048119 45 H 11.373417 9.366062 8.831902 7.385277 6.929313 46 H 8.398627 6.778035 5.629194 5.331979 4.280989 47 H 7.417966 5.952565 4.666007 4.029148 2.738909 48 H 2.921013 2.854039 4.088102 4.534500 6.004814 49 H 2.524353 3.284335 4.581697 5.592756 6.975087 21 22 23 24 25 21 O 0.000000 22 C 4.054292 0.000000 23 C 5.327512 1.519692 0.000000 24 C 5.692398 2.563340 1.391508 0.000000 25 C 6.488470 2.507838 1.393162 2.384628 0.000000 26 C 7.050381 3.831049 2.415650 1.386903 2.751790 27 C 7.709685 3.797773 2.423923 2.766952 1.384655 28 C 7.960725 4.324585 2.806761 2.409033 2.399433 29 H 3.112390 2.924000 3.653009 4.136512 4.534379 30 H 6.730874 5.660370 6.754788 7.874860 6.888372 31 H 5.060434 4.584242 5.769420 7.016140 5.901936 32 H 2.857786 4.952185 6.420145 7.292205 7.157736 33 H 3.675673 5.060823 6.347494 7.288570 6.898671 34 H 8.767288 8.883686 10.075164 11.380818 10.015204 35 H 8.113451 8.857114 10.117694 11.348819 10.211589 36 H 4.802669 4.869323 5.021709 5.024710 5.777449 37 H 4.277492 1.084681 2.127191 3.383011 2.602923 38 H 5.118949 2.789146 2.142260 1.072898 3.365211 39 H 6.584625 2.679140 2.136177 3.362327 1.077010 40 H 7.524651 4.692114 3.383516 2.131114 3.828161 41 H 8.600746 4.642029 3.393227 3.843712 2.134690 42 H 8.997669 5.400981 3.883297 3.385251 3.377689 43 H 4.258838 1.085547 2.133878 3.071252 2.966712 44 H 2.927030 2.160456 2.891067 2.901918 4.254688 45 H 7.926969 8.761654 10.107757 11.319780 10.286363 46 H 6.722173 4.608500 5.450584 6.639946 5.359399 47 H 5.299283 4.058226 5.217475 6.249100 5.581490 48 H 3.910865 5.337147 5.791778 5.687541 6.812713 49 H 5.215693 5.597105 5.581981 5.142567 6.531038 26 27 28 29 30 26 C 0.000000 27 C 2.387715 0.000000 28 C 1.384600 1.385306 0.000000 29 H 5.282271 5.603815 5.930960 0.000000 30 H 8.925040 8.065836 9.018621 7.502206 0.000000 31 H 8.138194 7.200215 8.229456 4.555811 4.706860 32 H 8.633479 8.521042 9.189381 4.220657 5.454270 33 H 8.527508 8.198261 8.941979 3.699861 6.347359 34 H 12.468792 11.234651 12.412732 9.036749 5.788533 35 H 12.499795 11.476333 12.568586 8.451376 6.655757 36 H 5.777762 6.449085 6.455329 2.338403 9.828557 37 H 4.521245 3.974488 4.767820 2.834403 5.348401 38 H 2.125308 3.839306 3.371279 3.959871 8.094493 39 H 3.828763 2.130105 3.370619 4.675055 6.251076 40 H 1.076460 3.366385 2.136953 5.894665 9.815412 41 H 3.367874 1.076826 2.139889 6.403375 8.379361 42 H 2.141850 2.142289 1.076540 6.907644 9.962157 43 H 4.287173 4.214926 4.758553 3.842194 4.872672 44 H 4.250173 5.271060 5.276258 2.893816 6.792648 45 H 12.522110 11.594935 12.657716 8.765992 5.607468 46 H 7.555962 6.457768 7.485496 6.806286 1.752501 47 H 7.372759 6.814882 7.628241 6.053010 1.766276 48 H 6.621996 7.615272 7.536550 2.747708 9.924392 49 H 5.765518 7.038317 6.699428 3.501007 10.801203 31 32 33 34 35 31 H 0.000000 32 H 3.041358 0.000000 33 H 2.457873 1.740933 0.000000 34 H 4.567358 6.004482 5.886285 0.000000 35 H 4.365747 5.269342 4.961595 1.761405 0.000000 36 H 6.540457 6.177501 5.372174 10.916442 10.143590 37 H 3.654069 4.556588 4.418106 8.012748 7.994511 38 H 7.252136 7.073743 7.208093 11.638606 11.499333 39 H 5.169856 6.807822 6.477678 9.106457 9.389168 40 H 9.083415 9.358638 9.299080 13.454796 13.435125 41 H 7.536929 9.171344 8.753963 11.347344 11.690217 42 H 9.226388 10.256831 9.967488 13.358669 13.546213 43 H 4.757990 5.033560 5.448487 8.740444 8.863811 44 H 5.854549 5.021469 5.463012 10.090494 9.817194 45 H 4.663323 5.128976 5.394438 1.763049 1.753540 46 H 4.447178 5.794018 6.349038 6.461429 7.301336 47 H 4.303703 4.650229 5.592749 6.721656 7.233301 48 H 6.924200 5.745003 5.287748 11.124246 10.224384 49 H 8.002737 7.216556 6.721358 12.405047 11.629549 36 37 38 39 40 36 H 0.000000 37 H 4.882758 0.000000 38 H 4.778851 3.744006 0.000000 39 H 6.125514 2.364291 4.260517 0.000000 40 H 6.109584 5.462636 2.433118 4.905138 0.000000 41 H 7.211927 4.640706 4.916062 2.446370 4.262825 42 H 7.220390 5.822398 4.258164 4.261665 2.468731 43 H 5.880836 1.733438 3.245809 3.039422 5.118600 44 H 4.483306 3.039685 2.265938 4.724005 4.697486 45 H 10.697300 8.021044 11.418015 9.491976 13.442382 46 H 9.047962 4.256037 7.042748 4.670943 8.503318 47 H 8.369932 3.941071 6.384364 5.127914 8.216426 48 H 1.759024 5.513615 5.135558 7.182930 6.837780 49 H 1.771468 5.920504 4.622420 7.105810 5.787470 41 42 43 44 45 41 H 0.000000 42 H 2.472392 0.000000 43 H 5.007718 5.811049 0.000000 44 H 6.277231 6.283215 2.455840 0.000000 45 H 11.862802 13.663516 8.560836 9.624474 0.000000 46 H 6.691715 8.386965 3.868973 6.144400 6.610405 47 H 7.302365 8.617988 3.205961 5.051650 6.410943 48 H 8.486679 8.358507 6.179635 4.292765 10.625723 49 H 7.913355 7.368068 6.512026 4.605283 12.046615 46 47 48 49 46 H 0.000000 47 H 1.775943 0.000000 48 H 9.407997 8.421488 0.000000 49 H 10.050780 9.207001 1.763207 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233019 2.666682 1.915917 2 6 0 -2.766784 1.998561 0.667488 3 8 0 -3.278850 2.652713 -0.221077 4 7 0 -2.668073 0.664300 0.648034 5 6 0 -2.888449 -0.129251 -0.551708 6 6 0 -4.372405 -0.457295 -0.764519 7 8 0 -4.791537 -1.587725 -0.744598 8 6 0 -2.071486 -1.418232 -0.460010 9 8 0 -0.707497 -1.110900 -0.329021 10 1 0 -2.055534 0.245806 1.334462 11 7 0 -5.160436 0.603880 -1.014079 12 6 0 -6.587837 0.455823 -1.146199 13 1 0 -4.757882 1.513330 -0.920800 14 6 0 3.257971 -3.363017 -1.636569 15 6 0 3.202998 -2.374704 -0.488270 16 8 0 4.030457 -2.390358 0.386953 17 7 0 2.172449 -1.504927 -0.545730 18 6 0 1.702605 -0.750851 0.609183 19 15 0 0.054672 -1.408906 1.113184 20 8 0 -0.556986 -0.498980 2.124070 21 8 0 0.134955 -2.862739 1.325153 22 6 0 1.671160 0.760725 0.351571 23 6 0 2.972992 1.427676 -0.060584 24 6 0 4.225915 0.969711 0.335326 25 6 0 2.918120 2.588065 -0.829601 26 6 0 5.377660 1.654566 -0.022387 27 6 0 4.065997 3.276217 -1.184701 28 6 0 5.306621 2.811392 -0.779899 29 1 0 1.472142 -1.690941 -1.229410 30 1 0 -3.072212 2.925843 2.554405 31 1 0 -2.549281 0.442387 -1.409625 32 1 0 -2.422425 -2.026134 0.362427 33 1 0 -2.212940 -1.991964 -1.365518 34 1 0 -7.011455 1.416947 -1.409521 35 1 0 -6.827686 -0.257369 -1.924734 36 1 0 2.938721 -2.919794 -2.573728 37 1 0 0.925829 0.966594 -0.409108 38 1 0 4.315089 0.061004 0.898717 39 1 0 1.960024 2.957974 -1.153899 40 1 0 6.334708 1.274111 0.290789 41 1 0 3.990466 4.170686 -1.779489 42 1 0 6.203498 3.338945 -1.056013 43 1 0 1.309031 1.230560 1.260708 44 1 0 2.371528 -0.977297 1.426901 45 1 0 -7.047416 0.111900 -0.224657 46 1 0 -1.738027 3.586050 1.629560 47 1 0 -1.552839 2.029645 2.464595 48 1 0 2.595073 -4.192283 -1.408892 49 1 0 4.267248 -3.737699 -1.734594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2869380 0.1057701 0.0874623 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2653.4770145376 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1572.74080145 A.U. after 9 cycles Convg = 0.4780D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023587 0.000032723 -0.000032779 2 6 -0.000096575 0.000062471 0.000181162 3 8 0.000077879 -0.000068896 -0.000073059 4 7 0.000096541 -0.000020105 -0.000162764 5 6 0.000006840 -0.000007454 0.000053243 6 6 -0.000061865 0.000057176 -0.000013437 7 8 0.000018614 0.000016759 0.000011388 8 6 -0.000004405 -0.000041151 -0.000000733 9 8 -0.000150432 0.000078690 0.000038721 10 1 -0.000027410 0.000004607 0.000039641 11 7 -0.000036886 -0.000135187 -0.000175012 12 6 -0.000019720 0.000060147 0.000065022 13 1 0.000040596 0.000050361 0.000040629 14 6 0.000005878 -0.000018772 0.000088242 15 6 0.000087095 -0.000029896 -0.000122440 16 8 -0.000062735 0.000001913 0.000043038 17 7 0.000010477 0.000129521 0.000115781 18 6 -0.000082303 -0.000139441 -0.000068592 19 15 0.000134935 0.000175860 -0.000000857 20 8 -0.000014350 -0.000067010 0.000033066 21 8 0.000008088 -0.000076861 -0.000041166 22 6 0.000033093 -0.000026542 0.000052515 23 6 -0.000031139 0.000005274 0.000004153 24 6 0.000007098 -0.000006860 0.000030514 25 6 0.000011594 -0.000020897 0.000005049 26 6 -0.000011957 0.000023622 -0.000010703 27 6 0.000014512 -0.000003739 -0.000024178 28 6 -0.000000573 0.000019652 -0.000029876 29 1 0.000009574 -0.000028081 -0.000070704 30 1 0.000028975 -0.000006106 -0.000002818 31 1 -0.000003989 -0.000022102 0.000008543 32 1 0.000009931 -0.000009387 0.000007122 33 1 -0.000025371 0.000006137 0.000000670 34 1 0.000006278 -0.000026768 0.000008756 35 1 0.000005148 -0.000046642 0.000014972 36 1 -0.000011072 -0.000004979 -0.000000371 37 1 -0.000021677 0.000014317 0.000009334 38 1 0.000005119 -0.000000013 -0.000007009 39 1 -0.000011137 0.000015714 -0.000000493 40 1 0.000014017 -0.000019711 0.000004229 41 1 -0.000014270 0.000003616 0.000017770 42 1 0.000000949 -0.000013261 0.000018768 43 1 0.000009415 0.000009561 -0.000013148 44 1 0.000020313 0.000052744 -0.000020466 45 1 0.000043352 0.000006016 -0.000002736 46 1 -0.000028422 0.000005496 0.000047887 47 1 0.000037354 -0.000014688 -0.000021978 48 1 -0.000002642 0.000039676 -0.000042638 49 1 -0.000001148 -0.000017502 -0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181162 RMS 0.000052909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111006 RMS 0.000028759 Search for a local minimum. Step number 30 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 Trust test= 1.44D+00 RLast= 2.29D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00039 0.00164 0.00221 0.00342 0.00393 Eigenvalues --- 0.00630 0.00669 0.00940 0.01014 0.01361 Eigenvalues --- 0.01488 0.01838 0.01912 0.01940 0.01972 Eigenvalues --- 0.01993 0.02000 0.02044 0.02056 0.02149 Eigenvalues --- 0.02161 0.02427 0.02588 0.03066 0.03452 Eigenvalues --- 0.03714 0.04073 0.04429 0.04639 0.04764 Eigenvalues --- 0.04897 0.05296 0.05400 0.05431 0.05612 Eigenvalues --- 0.05892 0.05987 0.06973 0.07139 0.07333 Eigenvalues --- 0.07385 0.07425 0.07502 0.07729 0.07955 Eigenvalues --- 0.08105 0.09812 0.10130 0.11449 0.12686 Eigenvalues --- 0.13658 0.14968 0.15123 0.15550 0.15715 Eigenvalues --- 0.15894 0.15972 0.15993 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16017 0.16082 0.16211 Eigenvalues --- 0.16485 0.16594 0.16705 0.16941 0.17468 Eigenvalues --- 0.19171 0.19278 0.20200 0.20871 0.21999 Eigenvalues --- 0.22020 0.22110 0.22591 0.22938 0.23546 Eigenvalues --- 0.23750 0.24348 0.24780 0.24970 0.25343 Eigenvalues --- 0.25520 0.25947 0.26444 0.27432 0.28610 Eigenvalues --- 0.29190 0.29390 0.29635 0.29929 0.30328 Eigenvalues --- 0.32544 0.32701 0.33114 0.33687 0.33914 Eigenvalues --- 0.34825 0.34874 0.34917 0.34952 0.35445 Eigenvalues --- 0.38075 0.39310 0.39958 0.40808 0.41793 Eigenvalues --- 0.42847 0.43409 0.44777 0.45768 0.46451 Eigenvalues --- 0.47006 0.49520 0.49978 0.50043 0.50048 Eigenvalues --- 0.50056 0.50059 0.50065 0.50092 0.50460 Eigenvalues --- 0.50506 0.51113 0.52480 0.53719 0.56033 Eigenvalues --- 0.57051 0.57666 0.59196 0.60156 0.66253 Eigenvalues --- 0.74519 0.80229 0.87689 0.89019 0.92948 Eigenvalues --- 1.375901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67011037D-06. Quartic linear search produced a step of 0.79858. Iteration 1 RMS(Cart)= 0.00462603 RMS(Int)= 0.00001425 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85959 -0.00001 0.00002 -0.00008 -0.00006 2.85953 R2 2.05196 0.00000 -0.00002 -0.00001 -0.00002 2.05194 R3 2.04602 -0.00005 0.00003 -0.00005 -0.00002 2.04600 R4 2.04362 -0.00004 -0.00006 -0.00006 -0.00011 2.04351 R5 2.29870 0.00011 -0.00003 0.00009 0.00006 2.29875 R6 2.52855 -0.00009 0.00008 -0.00012 -0.00003 2.52851 R7 2.74997 -0.00003 0.00011 -0.00015 -0.00003 2.74993 R8 1.90996 0.00003 0.00011 0.00006 0.00017 1.91013 R9 2.89999 -0.00002 0.00011 -0.00008 0.00003 2.90002 R10 2.88906 0.00007 -0.00007 -0.00002 -0.00008 2.88898 R11 2.05088 -0.00002 0.00004 0.00002 0.00006 2.05094 R12 2.27862 0.00001 0.00000 0.00002 0.00001 2.27863 R13 2.54192 0.00011 -0.00006 -0.00009 -0.00015 2.54177 R14 2.65375 0.00007 -0.00001 0.00009 0.00009 2.65384 R15 2.04327 0.00000 0.00004 0.00005 0.00008 2.04335 R16 2.04328 -0.00001 0.00000 -0.00009 -0.00009 2.04320 R17 3.13357 -0.00010 0.00043 -0.00007 0.00036 3.13393 R18 2.72334 0.00007 -0.00005 -0.00003 -0.00009 2.72325 R19 1.88769 -0.00005 0.00005 -0.00005 0.00000 1.88770 R20 2.04628 0.00001 0.00000 -0.00002 -0.00002 2.04626 R21 2.04605 -0.00001 0.00011 0.00010 0.00021 2.04626 R22 2.05167 -0.00003 -0.00021 -0.00011 -0.00032 2.05135 R23 2.86490 0.00002 -0.00003 0.00002 -0.00001 2.86489 R24 2.04984 -0.00001 0.00001 -0.00002 -0.00001 2.04983 R25 2.05186 -0.00005 0.00003 -0.00006 -0.00003 2.05182 R26 2.04286 -0.00002 -0.00005 -0.00002 -0.00007 2.04279 R27 2.27627 0.00005 0.00003 0.00005 0.00009 2.27636 R28 2.55067 -0.00004 -0.00017 -0.00011 -0.00029 2.55039 R29 2.75356 0.00008 0.00047 0.00010 0.00056 2.75413 R30 1.88258 -0.00002 -0.00001 -0.00002 -0.00004 1.88254 R31 3.48589 0.00001 -0.00012 0.00004 -0.00008 3.48580 R32 2.89826 -0.00005 0.00007 -0.00006 0.00000 2.89826 R33 2.04178 0.00000 -0.00002 -0.00002 -0.00004 2.04174 R34 2.81815 0.00005 0.00009 0.00008 0.00017 2.81832 R35 2.78054 -0.00007 -0.00003 -0.00007 -0.00010 2.78044 R36 2.87180 0.00000 0.00001 -0.00003 -0.00002 2.87178 R37 2.04975 -0.00002 -0.00006 -0.00004 -0.00010 2.04966 R38 2.05139 -0.00001 0.00002 -0.00002 0.00000 2.05139 R39 2.62957 -0.00001 0.00007 -0.00001 0.00007 2.62964 R40 2.63269 0.00000 -0.00007 0.00000 -0.00007 2.63263 R41 2.62087 0.00002 -0.00006 0.00001 -0.00005 2.62082 R42 2.02748 -0.00001 -0.00005 0.00000 -0.00006 2.02743 R43 2.61662 0.00001 0.00006 0.00002 0.00007 2.61669 R44 2.03525 -0.00002 -0.00005 -0.00003 -0.00008 2.03518 R45 2.61651 0.00001 0.00006 0.00002 0.00008 2.61659 R46 2.03422 -0.00002 -0.00005 -0.00003 -0.00008 2.03414 R47 2.61785 0.00000 -0.00007 0.00001 -0.00006 2.61779 R48 2.03491 -0.00002 -0.00005 -0.00003 -0.00008 2.03482 R49 2.03437 -0.00002 -0.00004 -0.00003 -0.00008 2.03429 A1 1.89429 -0.00003 -0.00008 -0.00012 -0.00020 1.89409 A2 1.89439 0.00002 -0.00005 -0.00002 -0.00008 1.89431 A3 1.96097 0.00001 0.00027 0.00009 0.00037 1.96133 A4 1.88198 0.00000 -0.00014 -0.00003 -0.00017 1.88181 A5 1.90535 0.00002 0.00017 0.00019 0.00035 1.90570 A6 1.92499 -0.00002 -0.00018 -0.00012 -0.00030 1.92470 A7 2.11029 -0.00005 -0.00003 -0.00017 -0.00020 2.11009 A8 2.01113 -0.00003 0.00021 -0.00015 0.00006 2.01119 A9 2.16118 0.00008 -0.00018 0.00032 0.00014 2.16132 A10 2.14669 0.00008 -0.00020 0.00025 0.00005 2.14674 A11 2.03501 -0.00001 -0.00021 0.00020 -0.00001 2.03501 A12 2.01076 -0.00006 0.00004 -0.00027 -0.00023 2.01053 A13 1.95772 -0.00002 0.00023 0.00012 0.00035 1.95806 A14 1.90645 0.00000 0.00026 -0.00040 -0.00014 1.90632 A15 1.89354 0.00000 0.00014 0.00003 0.00017 1.89371 A16 1.92285 0.00002 -0.00009 0.00009 0.00000 1.92285 A17 1.88092 0.00000 -0.00021 -0.00010 -0.00031 1.88061 A18 1.90128 0.00001 -0.00035 0.00026 -0.00009 1.90119 A19 2.13440 -0.00003 -0.00007 0.00007 0.00001 2.13441 A20 2.00820 0.00006 0.00001 0.00012 0.00013 2.00833 A21 2.14007 -0.00003 0.00004 -0.00018 -0.00014 2.13994 A22 1.91783 0.00005 0.00013 -0.00006 0.00007 1.91790 A23 1.92431 -0.00001 -0.00002 0.00008 0.00005 1.92437 A24 1.90417 0.00000 -0.00003 -0.00011 -0.00014 1.90403 A25 1.94694 -0.00001 -0.00007 0.00024 0.00016 1.94711 A26 1.89791 -0.00002 -0.00003 -0.00012 -0.00015 1.89776 A27 1.87152 0.00000 0.00002 -0.00003 -0.00001 1.87151 A28 2.08086 0.00000 -0.00007 0.00006 -0.00001 2.08085 A29 2.11323 -0.00008 0.00026 -0.00020 0.00004 2.11327 A30 2.05424 0.00002 0.00037 0.00045 0.00081 2.05505 A31 2.09583 0.00005 0.00036 0.00057 0.00091 2.09674 A32 1.89504 0.00002 0.00003 -0.00021 -0.00018 1.89485 A33 1.93158 0.00006 0.00021 0.00039 0.00061 1.93219 A34 1.95411 0.00002 -0.00030 -0.00001 -0.00031 1.95381 A35 1.89984 -0.00003 -0.00005 -0.00004 -0.00009 1.89975 A36 1.89861 -0.00003 0.00008 -0.00002 0.00006 1.89868 A37 1.88378 -0.00004 0.00003 -0.00012 -0.00009 1.88369 A38 1.95773 -0.00001 0.00022 0.00009 0.00031 1.95803 A39 1.89328 0.00003 -0.00012 0.00002 -0.00010 1.89318 A40 1.90549 -0.00002 0.00013 -0.00006 0.00007 1.90556 A41 1.88972 0.00000 -0.00007 0.00007 0.00000 1.88972 A42 1.91565 0.00001 -0.00001 0.00000 -0.00001 1.91563 A43 1.90106 -0.00001 -0.00016 -0.00012 -0.00028 1.90079 A44 2.11410 -0.00002 -0.00007 -0.00011 -0.00018 2.11392 A45 1.99932 0.00001 0.00012 0.00008 0.00021 1.99952 A46 2.16977 0.00001 -0.00005 0.00003 -0.00003 2.16974 A47 2.14829 0.00000 0.00019 0.00006 0.00025 2.14855 A48 2.03266 0.00004 0.00043 0.00035 0.00077 2.03343 A49 1.99753 -0.00003 0.00020 0.00001 0.00021 1.99774 A50 1.89653 0.00003 -0.00010 0.00009 -0.00001 1.89651 A51 1.96441 -0.00002 -0.00006 -0.00018 -0.00024 1.96417 A52 1.86687 -0.00001 -0.00008 -0.00017 -0.00026 1.86661 A53 1.95969 -0.00002 0.00006 0.00001 0.00007 1.95976 A54 1.84579 0.00002 0.00032 0.00024 0.00055 1.84634 A55 1.92450 0.00001 -0.00012 0.00003 -0.00009 1.92441 A56 1.67989 0.00007 -0.00028 0.00011 -0.00017 1.67972 A57 1.86647 -0.00003 -0.00006 -0.00018 -0.00024 1.86623 A58 1.90492 -0.00003 0.00022 -0.00009 0.00013 1.90505 A59 1.91129 0.00001 0.00002 0.00006 0.00008 1.91137 A60 1.92101 0.00006 0.00006 0.00030 0.00036 1.92136 A61 2.12657 -0.00005 -0.00002 -0.00016 -0.00018 2.12639 A62 2.04939 -0.00003 0.00005 -0.00019 -0.00014 2.04925 A63 1.89541 0.00000 -0.00005 0.00012 0.00007 1.89548 A64 1.86788 0.00002 -0.00004 0.00003 -0.00001 1.86787 A65 1.89140 0.00002 0.00003 0.00012 0.00015 1.89155 A66 1.89965 0.00000 0.00001 -0.00011 -0.00010 1.89955 A67 1.85038 0.00000 0.00000 0.00004 0.00004 1.85042 A68 2.15283 0.00000 0.00001 -0.00003 -0.00003 2.15280 A69 2.07317 0.00000 -0.00003 0.00002 -0.00001 2.07317 A70 2.05629 0.00000 0.00002 0.00002 0.00004 2.05633 A71 2.10812 0.00000 -0.00001 -0.00001 -0.00002 2.10809 A72 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A73 2.07676 0.00000 0.00001 0.00002 0.00003 2.07678 A74 2.12099 0.00000 -0.00001 -0.00001 -0.00003 2.12097 A75 2.07982 0.00000 0.00002 0.00001 0.00003 2.07985 A76 2.08237 0.00000 -0.00001 0.00000 -0.00001 2.08237 A77 2.10723 0.00000 -0.00001 0.00000 -0.00001 2.10722 A78 2.08146 -0.00001 0.00004 -0.00001 0.00004 2.08150 A79 2.09448 0.00000 -0.00003 0.00001 -0.00003 2.09445 A80 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A81 2.09016 0.00000 0.00000 -0.00002 -0.00002 2.09014 A82 2.09779 0.00000 0.00001 0.00001 0.00002 2.09781 A83 2.07848 -0.00001 0.00002 0.00000 0.00002 2.07850 A84 2.10251 0.00000 -0.00003 0.00000 -0.00004 2.10247 A85 2.10218 0.00000 0.00001 0.00001 0.00002 2.10220 D1 1.33826 -0.00001 -0.00265 -0.00214 -0.00479 1.33347 D2 -1.76802 -0.00001 -0.00244 -0.00231 -0.00476 -1.77278 D3 -0.70272 -0.00001 -0.00241 -0.00203 -0.00444 -0.70716 D4 2.47418 -0.00001 -0.00220 -0.00220 -0.00440 2.46978 D5 -2.83622 0.00000 -0.00233 -0.00193 -0.00426 -2.84048 D6 0.34068 0.00000 -0.00212 -0.00210 -0.00422 0.33646 D7 -2.93283 0.00000 -0.00008 0.00027 0.00019 -2.93264 D8 -0.25798 0.00001 -0.00099 0.00065 -0.00033 -0.25831 D9 0.24523 0.00000 0.00014 0.00010 0.00024 0.24546 D10 2.92008 0.00001 -0.00077 0.00049 -0.00028 2.91980 D11 -1.49133 0.00002 -0.00028 0.00004 -0.00024 -1.49157 D12 2.65477 0.00001 -0.00049 0.00012 -0.00037 2.65439 D13 0.58439 0.00000 -0.00031 0.00001 -0.00029 0.58409 D14 2.11110 0.00000 0.00068 -0.00045 0.00022 2.11133 D15 -0.02598 -0.00001 0.00046 -0.00038 0.00009 -0.02589 D16 -2.09636 -0.00002 0.00065 -0.00048 0.00017 -2.09619 D17 -2.03239 -0.00001 -0.00246 -0.00320 -0.00566 -2.03805 D18 1.14256 -0.00001 -0.00208 -0.00346 -0.00554 1.13702 D19 0.09536 -0.00001 -0.00204 -0.00355 -0.00559 0.08977 D20 -3.01287 -0.00002 -0.00166 -0.00381 -0.00547 -3.01834 D21 2.16766 0.00001 -0.00264 -0.00324 -0.00588 2.16178 D22 -0.94057 0.00000 -0.00226 -0.00350 -0.00576 -0.94633 D23 -1.03230 0.00000 -0.00070 0.00006 -0.00064 -1.03294 D24 1.12067 0.00001 -0.00072 0.00037 -0.00035 1.12032 D25 -3.11155 0.00000 -0.00073 0.00031 -0.00042 -3.11197 D26 3.09304 0.00001 -0.00109 0.00011 -0.00099 3.09206 D27 -1.03717 0.00002 -0.00111 0.00041 -0.00070 -1.03787 D28 1.01379 0.00001 -0.00112 0.00036 -0.00077 1.01303 D29 1.03325 0.00000 -0.00058 0.00002 -0.00056 1.03269 D30 -3.09696 0.00001 -0.00060 0.00033 -0.00027 -3.09724 D31 -1.04600 0.00000 -0.00061 0.00027 -0.00034 -1.04634 D32 -3.06917 0.00000 -0.00260 -0.00126 -0.00386 -3.07303 D33 -0.14039 0.00002 0.00261 0.00316 0.00577 -0.13462 D34 0.10590 0.00000 -0.00222 -0.00153 -0.00375 0.10216 D35 3.03468 0.00002 0.00300 0.00289 0.00588 3.04057 D36 1.92318 0.00003 -0.00094 0.00046 -0.00048 1.92270 D37 -0.21646 0.00001 -0.00095 0.00025 -0.00071 -0.21717 D38 -2.27692 0.00004 -0.00092 0.00022 -0.00070 -2.27761 D39 -3.11177 0.00007 0.00189 0.00153 0.00343 -3.10834 D40 -1.14625 0.00010 0.00179 0.00160 0.00339 -1.14286 D41 1.18542 -0.00002 0.00189 0.00118 0.00307 1.18849 D42 -3.07568 0.00000 -0.00182 -0.00316 -0.00498 -3.08066 D43 -0.99145 0.00001 -0.00173 -0.00311 -0.00484 -0.99629 D44 1.11103 0.00001 -0.00175 -0.00299 -0.00474 1.10629 D45 0.28374 -0.00002 -0.00716 -0.00766 -0.01482 0.26892 D46 2.36797 -0.00001 -0.00707 -0.00761 -0.01468 2.35329 D47 -1.81273 -0.00001 -0.00709 -0.00750 -0.01459 -1.82731 D48 -2.51077 -0.00001 -0.00240 -0.00230 -0.00470 -2.51547 D49 0.62807 0.00002 -0.00220 -0.00210 -0.00430 0.62377 D50 1.68593 -0.00003 -0.00238 -0.00244 -0.00482 1.68111 D51 -1.45841 0.00000 -0.00217 -0.00225 -0.00442 -1.46283 D52 -0.38349 -0.00002 -0.00219 -0.00228 -0.00447 -0.38796 D53 2.75535 0.00001 -0.00198 -0.00209 -0.00407 2.75128 D54 2.81812 0.00000 0.00053 0.00017 0.00070 2.81882 D55 0.17945 -0.00001 -0.00135 -0.00078 -0.00213 0.17732 D56 -0.32632 0.00003 0.00074 0.00037 0.00112 -0.32521 D57 -2.96499 0.00002 -0.00113 -0.00058 -0.00172 -2.96671 D58 -1.91235 -0.00001 0.00045 0.00035 0.00080 -1.91155 D59 2.18912 0.00001 0.00049 0.00040 0.00088 2.19001 D60 0.07288 0.00002 0.00072 0.00059 0.00131 0.07419 D61 0.73542 0.00002 0.00235 0.00138 0.00373 0.73915 D62 -1.44629 0.00004 0.00239 0.00142 0.00381 -1.44248 D63 2.72065 0.00004 0.00263 0.00161 0.00424 2.72489 D64 -1.03231 0.00001 -0.00010 0.00054 0.00044 -1.03187 D65 -2.96045 0.00001 0.00008 0.00068 0.00076 -2.95969 D66 0.94045 0.00002 0.00004 0.00057 0.00061 0.94105 D67 1.15217 0.00000 -0.00021 0.00039 0.00018 1.15235 D68 -0.77597 0.00000 -0.00003 0.00053 0.00049 -0.77547 D69 3.12493 0.00001 -0.00007 0.00042 0.00034 3.12527 D70 -3.03136 0.00001 -0.00011 0.00058 0.00047 -3.03089 D71 1.32369 0.00001 0.00006 0.00072 0.00078 1.32447 D72 -1.05860 0.00002 0.00002 0.00061 0.00063 -1.05797 D73 -1.00323 0.00001 0.00068 -0.00112 -0.00044 -1.00367 D74 1.14896 0.00001 0.00071 -0.00099 -0.00028 1.14868 D75 3.13950 0.00002 0.00067 -0.00088 -0.00021 3.13929 D76 3.13321 0.00000 0.00081 -0.00111 -0.00030 3.13291 D77 -0.99778 0.00000 0.00085 -0.00098 -0.00014 -0.99792 D78 0.99276 0.00001 0.00080 -0.00087 -0.00007 0.99269 D79 1.07978 -0.00002 0.00046 -0.00143 -0.00098 1.07880 D80 -3.05121 -0.00002 0.00049 -0.00131 -0.00082 -3.05203 D81 -1.06067 -0.00001 0.00045 -0.00119 -0.00075 -1.06142 D82 -0.51916 0.00000 0.00051 0.00160 0.00211 -0.51705 D83 2.66896 0.00000 0.00053 0.00132 0.00185 2.67081 D84 -2.67339 0.00001 0.00052 0.00148 0.00200 -2.67140 D85 0.51473 0.00001 0.00053 0.00120 0.00173 0.51646 D86 1.60495 0.00001 0.00050 0.00143 0.00192 1.60687 D87 -1.49012 0.00000 0.00051 0.00115 0.00166 -1.48846 D88 -3.09039 0.00000 -0.00006 -0.00003 -0.00008 -3.09047 D89 0.08413 0.00000 0.00007 -0.00032 -0.00024 0.08389 D90 0.00510 0.00000 -0.00008 0.00025 0.00018 0.00527 D91 -3.10357 0.00000 0.00006 -0.00004 0.00002 -3.10356 D92 3.08892 0.00000 0.00005 0.00008 0.00013 3.08905 D93 -0.05153 0.00000 0.00007 0.00010 0.00016 -0.05137 D94 -0.00873 0.00000 0.00007 -0.00018 -0.00012 -0.00885 D95 3.13401 0.00000 0.00008 -0.00016 -0.00008 3.13392 D96 0.00205 0.00000 0.00004 -0.00016 -0.00012 0.00193 D97 -3.13338 0.00000 0.00010 -0.00022 -0.00012 -3.13350 D98 3.11111 0.00000 -0.00009 0.00012 0.00004 3.11115 D99 -0.02431 0.00000 -0.00003 0.00006 0.00004 -0.02428 D100 0.00519 0.00000 -0.00002 0.00002 0.00000 0.00519 D101 -3.14084 0.00000 -0.00001 0.00008 0.00007 -3.14077 D102 -3.13755 0.00000 -0.00004 0.00000 -0.00004 -3.13759 D103 -0.00040 0.00000 -0.00002 0.00006 0.00004 -0.00036 D104 -0.00573 0.00000 0.00000 -0.00001 -0.00001 -0.00574 D105 -3.14042 0.00000 0.00002 0.00000 0.00002 -3.14040 D106 3.12965 0.00000 -0.00006 0.00005 0.00000 3.12964 D107 -0.00504 0.00000 -0.00003 0.00006 0.00003 -0.00502 D108 0.00216 0.00000 -0.00001 0.00008 0.00007 0.00223 D109 3.13685 0.00000 -0.00003 0.00007 0.00004 3.13689 D110 -3.13497 0.00000 -0.00002 0.00002 -0.00001 -3.13498 D111 -0.00028 0.00000 -0.00005 0.00001 -0.00004 -0.00032 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.024670 0.001800 NO RMS Displacement 0.004628 0.001200 NO Predicted change in Energy=-1.329070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557275 -3.566846 -1.604596 2 6 0 0.661043 -3.150453 -0.809556 3 8 0 1.779960 -3.459102 -1.173568 4 7 0 0.403928 -2.472713 0.315118 5 6 0 1.432132 -1.775427 1.072880 6 6 0 2.153779 -2.702744 2.059988 7 8 0 2.106828 -2.535237 3.253174 8 6 0 0.798246 -0.601572 1.819493 9 8 0 0.195266 0.276869 0.904636 10 1 0 -0.531040 -2.102227 0.416517 11 7 0 2.872895 -3.688575 1.494161 12 6 0 3.534209 -4.683677 2.299862 13 1 0 2.790754 -3.816311 0.506846 14 6 0 -0.590879 4.954625 0.931951 15 6 0 -1.430135 3.974727 0.135833 16 8 0 -2.549565 4.252603 -0.211616 17 7 0 -0.817485 2.803505 -0.136815 18 6 0 -1.539585 1.600063 -0.529728 19 15 0 -1.458903 0.384582 0.855435 20 8 0 -1.966437 -0.937649 0.388144 21 8 0 -1.939494 1.004459 2.100283 22 6 0 -1.027294 1.011865 -1.850259 23 6 0 -1.052850 1.912565 -3.073989 24 6 0 -1.984987 2.929639 -3.255853 25 6 0 -0.134137 1.682358 -4.095640 26 6 0 -1.997172 3.681237 -4.421348 27 6 0 -0.146538 2.428413 -5.262098 28 6 0 -1.083080 3.434933 -5.431791 29 1 0 0.044311 2.632657 0.332788 30 1 0 -0.751607 -4.617822 -1.412930 31 1 0 2.172082 -1.392156 0.377555 32 1 0 0.088278 -0.962514 2.550837 33 1 0 1.568811 -0.067218 2.357750 34 1 0 4.099722 -5.336209 1.646464 35 1 0 4.213793 -4.217690 3.002390 36 1 0 0.458818 4.908251 0.662498 37 1 0 -0.010566 0.664103 -1.702783 38 1 0 -2.687633 3.162850 -2.479355 39 1 0 0.601548 0.905188 -3.974663 40 1 0 -2.724264 4.467071 -4.533062 41 1 0 0.576515 2.225718 -6.033830 42 1 0 -1.095791 4.021749 -6.334198 43 1 0 -1.620288 0.125885 -2.054733 44 1 0 -2.580950 1.873215 -0.620841 45 1 0 2.827525 -5.282639 2.865734 46 1 0 -0.334262 -3.457957 -2.658464 47 1 0 -1.434646 -2.990174 -1.345661 48 1 0 -0.683005 4.709624 1.985707 49 1 0 -0.965574 5.955759 0.771036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513198 0.000000 3 O 2.379088 1.216448 0.000000 4 N 2.409635 1.338032 2.254465 0.000000 5 C 3.786265 2.455370 2.828830 1.455203 0.000000 6 C 4.639576 3.265423 3.341811 2.481827 1.534625 7 O 5.635565 4.355979 4.533918 3.396461 2.405454 8 C 4.728073 3.664357 4.252958 2.433064 1.528782 9 O 4.651527 3.860302 4.559349 2.819800 2.402095 10 H 2.496136 2.005764 3.116119 1.010795 2.095627 11 N 4.624195 3.238669 2.892048 2.994037 2.431751 12 C 5.764750 4.502703 4.079422 4.315811 3.792378 13 H 3.966071 2.590744 1.993262 2.745715 2.516239 14 C 8.891044 8.384058 8.991379 7.519007 7.028942 15 C 7.788857 7.485651 8.202503 6.705625 6.491140 16 O 8.188614 8.091401 8.896096 7.364132 7.337641 17 N 6.542435 6.171566 6.858704 5.434572 5.243162 18 C 5.368168 5.242944 6.085151 4.591134 4.774241 19 P 4.741147 4.445541 5.420424 3.453436 3.615384 20 O 3.587398 3.637944 4.778301 2.824958 3.566652 21 O 6.044294 5.700284 6.669019 4.557320 4.489006 22 C 4.609324 4.610687 5.322418 4.345059 4.728902 23 C 5.694616 5.805104 6.363271 5.730525 6.080538 24 C 6.853417 7.067769 7.702386 6.902475 7.249295 25 C 5.825675 5.898027 6.215858 6.083496 6.412727 26 C 7.908356 8.172095 8.706276 8.128376 8.468875 27 C 7.034853 7.183388 7.422285 7.445092 7.765077 28 C 7.996800 8.232517 8.594021 8.374870 8.705452 29 H 6.522975 5.927029 6.510846 5.118051 4.680276 30 H 1.085841 2.124338 2.794415 2.987123 4.362015 31 H 4.013426 2.604627 2.613812 2.073130 1.085311 32 H 4.946404 4.050602 4.792279 2.716391 2.156647 33 H 5.698054 4.512450 4.900986 3.363882 2.141856 34 H 5.948752 4.757528 4.105777 4.861170 4.486001 35 H 6.664158 5.319018 4.892609 4.978096 4.174362 36 H 8.831729 8.194544 8.667708 7.389338 6.766631 37 H 4.267254 3.974890 4.526243 3.752778 3.966987 38 H 7.112836 7.338914 8.094116 7.009023 7.346932 39 H 5.192222 5.144868 5.318065 5.463652 5.775228 40 H 8.821314 9.129702 9.715886 9.025023 9.363278 41 H 7.379525 7.496893 7.575461 7.900265 8.200400 42 H 8.958008 9.222181 9.532323 9.414914 9.739735 43 H 3.868964 4.182024 5.018991 4.057876 4.765944 44 H 5.887045 5.981920 6.910618 5.354681 5.682086 45 H 5.863843 4.769446 4.553969 4.502793 4.178754 46 H 1.082695 2.122181 2.583574 3.218357 4.458025 47 H 1.081378 2.169103 3.253183 2.531068 3.942507 48 H 9.022529 8.449897 9.098093 7.453741 6.882073 49 H 9.822950 9.384415 9.997953 8.551172 8.100083 6 7 8 9 10 6 C 0.000000 7 O 1.205801 0.000000 8 C 2.512017 2.739870 0.000000 9 O 3.748160 4.132510 1.404353 0.000000 10 H 3.204664 3.897752 2.446898 2.534931 0.000000 11 N 1.345047 2.238565 3.733576 4.820993 3.906992 12 C 2.426360 2.749912 4.937593 6.140212 5.170795 13 H 2.014452 3.106641 4.003458 4.863015 3.739059 14 C 8.212242 8.292390 5.795578 4.743435 7.075904 15 C 7.818915 8.037883 5.361241 4.111830 6.149514 16 O 8.698188 8.930932 6.236687 4.958485 6.697228 17 N 6.631224 6.967481 4.246443 2.914477 4.945142 18 C 6.233916 6.686358 3.978881 2.611120 3.952151 19 P 4.902449 5.195088 2.645115 1.658402 2.690316 20 O 4.784016 5.229931 3.131323 2.532741 1.848624 21 O 5.522668 5.498302 3.186440 2.552677 3.803986 22 C 6.261596 6.960581 4.404867 3.102308 3.883569 23 C 7.611916 8.354609 5.804620 4.479146 5.345509 24 C 8.781303 9.432670 6.780485 5.394475 6.396869 25 C 7.896546 8.764423 6.408937 5.204486 5.902557 26 C 9.999666 10.695123 8.068762 6.690487 7.681337 27 C 9.232182 10.110655 7.760307 6.540228 7.274697 28 C 10.211518 11.011225 8.509635 7.194293 8.072645 29 H 5.991626 6.284088 3.638537 2.428896 4.770447 30 H 4.916295 5.854941 5.383388 5.497788 3.118292 31 H 2.132735 3.095170 2.142809 2.640314 2.795100 32 H 2.745110 2.653541 1.081295 2.063370 2.497564 33 H 2.716035 2.679994 1.081214 2.028931 3.509846 34 H 3.300429 3.794546 5.774639 6.877625 5.780602 35 H 2.725223 2.707922 5.112877 6.383587 5.803047 36 H 7.921687 8.051898 5.640213 4.645190 7.084287 37 H 5.493496 6.267427 3.829170 2.644041 3.523479 38 H 8.857206 9.397710 6.693454 5.300131 6.384200 39 H 7.200251 8.145184 5.990097 4.936336 5.441485 40 H 10.893569 11.532442 8.857436 7.459893 8.512593 41 H 9.606633 10.547843 8.349696 7.217041 7.846322 42 H 11.235696 12.048591 9.562696 8.251768 9.132041 43 H 6.259046 7.010481 4.624731 3.475183 3.501146 44 H 7.109424 7.511172 4.847553 3.547221 4.591555 45 H 2.785501 2.866658 5.208164 6.456223 5.233893 46 H 5.387438 6.462027 5.430802 5.188931 3.366338 47 H 4.955588 5.822223 4.550761 4.288824 2.170305 48 H 7.937005 7.866235 5.516388 4.646439 6.991907 49 H 9.293086 9.364704 6.870875 5.797862 8.077478 11 12 13 14 15 11 N 0.000000 12 C 1.441082 0.000000 13 H 0.998926 2.126018 0.000000 14 C 9.328382 10.572814 9.409860 0.000000 15 C 8.893105 10.212526 8.868699 1.516033 0.000000 16 O 9.766015 11.098510 9.702709 2.374243 1.204599 17 N 7.643695 8.996250 7.566746 2.412660 1.349607 18 C 7.178843 8.557765 7.011664 3.780163 2.468598 19 P 5.980222 7.259806 5.985700 4.652377 3.661665 20 O 5.675386 6.924196 5.561623 6.075095 4.948001 21 O 6.749151 7.896591 6.939316 4.334463 3.597360 22 C 6.963530 8.394642 6.591261 4.845255 3.589622 23 C 8.225098 9.665909 7.772753 5.051247 3.833772 24 C 9.484851 10.921999 9.081489 4.856111 3.592158 25 C 8.314748 9.740924 7.744238 6.016064 4.983967 26 C 10.631318 12.072391 10.169786 5.679524 4.601691 27 C 9.601122 11.014216 8.994720 6.704136 5.759893 28 C 10.694060 12.124753 10.141723 6.561170 5.604486 29 H 7.021940 8.341314 7.011593 2.480725 2.003480 30 H 4.738322 5.670747 4.108076 9.856776 8.757337 31 H 2.647921 4.047810 2.505195 6.944273 6.468216 32 H 4.037581 5.077842 4.430060 6.172080 5.702120 33 H 3.944699 5.017752 4.355994 5.649430 5.501628 34 H 2.059854 1.082834 2.306992 11.331969 10.934114 35 H 2.086318 1.082832 2.900669 10.559495 10.353104 36 H 8.967990 10.205100 9.032172 1.084721 2.171863 37 H 6.122140 7.562099 5.727475 5.068251 4.044245 38 H 9.677310 11.095955 9.361560 4.386781 3.013246 39 H 7.494645 8.899751 6.867976 6.472611 5.517788 40 H 11.583184 13.022807 11.154842 5.886884 4.869881 41 H 9.844941 11.222215 9.175479 7.571780 6.719405 42 H 11.682584 13.106042 11.105868 7.343168 6.478834 43 H 6.879931 8.286327 6.446696 5.770329 4.432643 44 H 8.071627 9.429661 7.905542 3.983295 2.512625 45 H 2.103405 1.085527 2.777736 10.964787 10.548879 46 H 5.251984 6.407219 4.462436 9.150326 8.015848 47 H 5.206463 6.391190 4.687034 8.307784 7.120722 48 H 9.133224 10.301344 9.324462 1.085778 2.126102 49 H 10.405284 11.652595 10.472495 1.081000 2.131617 16 17 18 19 20 16 O 0.000000 17 N 2.259553 0.000000 18 C 2.856085 1.457423 0.000000 19 P 4.158091 2.692055 1.844608 0.000000 20 O 5.257230 3.948658 2.732155 1.491391 0.000000 21 O 4.033299 3.082219 2.726101 1.471346 2.589195 22 C 3.937618 2.487947 1.533695 2.810792 3.113365 23 C 3.988622 3.078337 2.609182 4.235562 4.576540 24 C 3.366951 3.332772 3.065602 4.863823 5.313659 25 C 5.246532 4.170879 3.833769 5.287000 5.506912 26 C 4.284091 4.529823 4.436821 6.245166 6.668302 27 C 5.882990 5.182605 5.002207 6.582079 6.824049 28 C 5.483556 5.339103 5.254081 6.998221 7.332901 29 H 3.106250 0.996197 2.078199 2.754388 4.097958 30 H 9.130183 7.530531 6.329538 5.538032 4.273564 31 H 7.382707 5.177417 4.853144 4.070530 4.163415 32 H 6.464272 4.714528 4.325115 2.661358 2.983239 33 H 6.497962 4.489800 4.558451 3.410003 4.139441 34 H 11.815701 9.675430 9.200514 8.015702 7.597959 35 H 11.305693 9.190513 8.911984 7.613790 7.469149 36 H 3.200674 2.588012 4.044641 4.917159 6.334957 37 H 4.641921 2.771356 2.142424 2.953014 3.280704 38 H 2.519775 3.018953 2.749794 4.511028 5.055370 39 H 5.940978 4.510692 4.115201 5.276963 5.387455 40 H 4.330289 5.072499 5.064571 6.877772 7.348711 41 H 6.912222 6.087024 5.929963 7.415840 7.597055 42 H 6.297044 6.322115 6.305029 8.065461 8.399020 43 H 4.614156 3.390067 2.122582 2.926098 2.686740 44 H 2.414527 2.051714 1.080442 2.377900 3.049038 45 H 11.371192 9.364140 8.830198 7.384589 6.928164 46 H 8.387333 6.767431 5.618531 5.327045 4.277589 47 H 7.415316 5.950538 4.663371 4.029192 2.738930 48 H 2.919099 2.855954 4.090294 4.537126 6.007586 49 H 2.524950 3.283722 4.581873 5.593613 6.976203 21 22 23 24 25 21 O 0.000000 22 C 4.054496 0.000000 23 C 5.327652 1.519680 0.000000 24 C 5.691799 2.563343 1.391543 0.000000 25 C 6.489093 2.507794 1.393126 2.384659 0.000000 26 C 7.049832 3.831019 2.415641 1.386876 2.751818 27 C 7.710187 3.797761 2.423907 2.766973 1.384694 28 C 7.960703 4.324552 2.806733 2.409038 2.399440 29 H 3.116175 2.922498 3.650811 4.133351 4.532757 30 H 6.735264 5.653374 6.745059 7.866496 6.875352 31 H 5.061285 4.580227 5.764939 7.011475 5.897521 32 H 2.860741 4.950992 6.419262 7.291429 7.156849 33 H 3.677361 5.060782 6.347947 7.288564 6.899804 34 H 8.768246 8.877579 10.068584 11.374561 10.007877 35 H 8.120811 8.852425 10.111376 11.343491 10.202798 36 H 4.801949 4.868706 5.022013 5.023999 5.779089 37 H 4.277840 1.084631 2.127256 3.382753 2.603436 38 H 5.117758 2.789126 2.142269 1.072869 3.365201 39 H 6.585720 2.679104 2.136131 3.362328 1.076968 40 H 7.523749 4.692077 3.383492 2.131077 3.828148 41 H 8.601486 4.641973 3.393163 3.843690 2.134677 42 H 8.997574 5.400908 3.883229 3.385200 3.377672 43 H 4.258866 1.085548 2.133798 3.071926 2.965899 44 H 2.927579 2.160379 2.890427 2.900774 4.254121 45 H 7.927041 8.759052 10.104879 11.317049 10.283158 46 H 6.718303 4.594867 5.434293 6.624436 5.341195 47 H 5.299669 4.054241 5.212459 6.244669 5.575505 48 H 3.914095 5.339155 5.793172 5.686603 6.815305 49 H 5.218313 5.596167 5.580255 5.139304 6.529762 26 27 28 29 30 26 C 0.000000 27 C 2.387735 0.000000 28 C 1.384639 1.385276 0.000000 29 H 5.279108 5.601865 5.928325 0.000000 30 H 8.914953 8.051809 9.005997 7.500031 0.000000 31 H 8.133355 7.195723 8.224681 4.552860 4.707305 32 H 8.632780 8.520299 9.188688 4.224563 5.456935 33 H 8.527796 8.199554 8.942848 3.703228 6.349044 34 H 12.462134 11.227124 12.405485 9.037418 5.780256 35 H 12.493238 11.466688 12.560052 8.452136 6.656602 36 H 5.777797 6.451116 6.456662 2.336419 9.824388 37 H 4.521094 3.974921 4.767944 2.832273 5.341525 38 H 2.125275 3.839299 3.371275 3.956358 8.088530 39 H 3.828749 2.130103 3.370579 4.674270 6.236757 40 H 1.076419 3.366347 2.136939 5.891228 9.806216 41 H 3.367863 1.076782 2.139838 6.401770 8.363652 42 H 2.141829 2.142241 1.076500 6.904934 9.948846 43 H 4.287591 4.214352 4.758457 3.841231 4.865108 44 H 4.248952 5.270282 5.275208 2.894505 6.790247 45 H 12.519198 11.591679 12.654557 8.764360 5.617751 46 H 7.539305 6.439216 7.467530 6.796064 1.752375 47 H 7.367768 6.808729 7.622471 6.051506 1.766439 48 H 6.620798 7.617243 7.536854 2.752257 9.927572 49 H 5.761814 7.036455 6.696524 3.500705 10.798894 31 32 33 34 35 31 H 0.000000 32 H 3.041379 0.000000 33 H 2.457757 1.740923 0.000000 34 H 4.569626 6.003230 5.888438 0.000000 35 H 4.363712 5.274461 4.963659 1.761429 0.000000 36 H 6.535410 6.178107 5.372267 10.916654 10.141880 37 H 3.649652 4.555101 4.417826 8.007226 7.988477 38 H 7.247540 7.072987 7.207513 11.632909 11.495720 39 H 5.165865 6.806902 6.479246 9.098864 9.379310 40 H 9.078485 9.358013 9.299115 13.448331 13.429249 41 H 7.532642 9.170590 8.755616 11.339429 11.679065 42 H 9.221550 10.256157 9.968436 13.351243 13.537056 43 H 4.754213 5.031411 5.447719 8.732230 8.858760 44 H 5.852414 5.022518 5.464229 10.087013 9.818119 45 H 4.664386 5.125047 5.389158 1.762944 1.753434 46 H 4.445976 5.791597 6.346747 6.459137 7.301182 47 H 4.304837 4.649021 5.592823 6.714605 7.233063 48 H 6.925993 5.752164 5.294082 11.131411 10.232751 49 H 7.999473 7.220859 6.724360 12.406939 11.632018 36 37 38 39 40 36 H 0.000000 37 H 4.881360 0.000000 38 H 4.776800 3.743460 0.000000 39 H 6.127655 2.365215 4.260480 0.000000 40 H 6.109050 5.462343 2.433114 4.905083 0.000000 41 H 7.214613 4.641257 4.916011 2.446343 4.262758 42 H 7.221943 5.822500 4.258108 4.261610 2.468669 43 H 5.880226 1.733422 3.246950 3.038091 5.119255 44 H 4.483146 3.039642 2.264645 4.723716 4.696179 45 H 10.692018 8.018095 11.415482 9.488688 13.439545 46 H 9.036105 4.243758 7.028906 4.652435 8.487184 47 H 8.366781 3.938182 6.380826 5.121677 8.211768 48 H 1.759004 5.515739 5.133013 7.186781 6.835196 49 H 1.771425 5.918906 4.618536 7.105336 5.782960 41 42 43 44 45 41 H 0.000000 42 H 2.472358 0.000000 43 H 5.006841 5.810910 0.000000 44 H 6.276487 6.282065 2.456029 0.000000 45 H 11.859372 13.660263 8.558397 9.623619 0.000000 46 H 6.672839 8.368808 3.855162 6.133588 6.621414 47 H 7.295836 8.612049 3.201104 5.048952 6.415398 48 H 8.489355 8.358492 6.181773 4.294357 10.627491 49 H 7.911854 7.364897 6.511610 4.605859 12.044790 46 47 48 49 46 H 0.000000 47 H 1.775702 0.000000 48 H 9.402091 8.423173 0.000000 49 H 10.038829 9.204898 1.762988 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226531 2.665990 1.914590 2 6 0 -2.761744 1.998138 0.666676 3 8 0 -3.272775 2.652925 -0.222057 4 7 0 -2.665529 0.663701 0.647917 5 6 0 -2.887371 -0.130114 -0.551357 6 6 0 -4.371789 -0.456077 -0.764259 7 8 0 -4.791692 -1.586307 -0.749525 8 6 0 -2.072339 -1.420216 -0.458976 9 8 0 -0.707727 -1.114928 -0.329201 10 1 0 -2.053359 0.244420 1.334327 11 7 0 -5.159406 0.606688 -1.007857 12 6 0 -6.586477 0.459473 -1.143921 13 1 0 -4.755547 1.515676 -0.915706 14 6 0 3.259583 -3.360713 -1.639572 15 6 0 3.203291 -2.373987 -0.489982 16 8 0 4.030187 -2.390662 0.385817 17 7 0 2.172357 -1.504844 -0.546586 18 6 0 1.701779 -0.751791 0.609073 19 15 0 0.054854 -1.412179 1.113161 20 8 0 -0.558287 -0.503009 2.123960 21 8 0 0.136719 -2.865850 1.325289 22 6 0 1.668366 0.759812 0.351860 23 6 0 2.969459 1.428405 -0.059929 24 6 0 4.222986 0.970367 0.334107 25 6 0 2.913278 2.590124 -0.826777 26 6 0 5.374017 1.656596 -0.023165 27 6 0 4.060507 3.279627 -1.181498 28 6 0 5.301685 2.814826 -0.778477 29 1 0 1.473024 -1.688600 -1.231842 30 1 0 -3.065563 2.931346 2.550721 31 1 0 -2.547452 0.440401 -1.409767 32 1 0 -2.423810 -2.026988 0.364124 33 1 0 -2.215194 -1.994362 -1.363947 34 1 0 -7.010045 1.423541 -1.396297 35 1 0 -6.825415 -0.244512 -1.931219 36 1 0 2.936512 -2.917947 -2.575629 37 1 0 0.922802 0.964977 -0.408709 38 1 0 4.313108 0.060704 0.895746 39 1 0 1.954754 2.960053 -1.149647 40 1 0 6.331512 1.276197 0.288568 41 1 0 3.983970 4.175128 -1.774526 42 1 0 6.198015 3.343401 -1.054256 43 1 0 1.305718 1.228936 1.261158 44 1 0 2.371649 -0.977563 1.426176 45 1 0 -7.046922 0.104508 -0.227209 46 1 0 -1.726032 3.581993 1.627070 47 1 0 -1.550660 2.026806 2.465971 48 1 0 2.600575 -4.192870 -1.411236 49 1 0 4.270009 -3.731480 -1.740227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2867633 0.1058834 0.0875144 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2653.7683844077 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74080321 A.U. after 9 cycles Convg = 0.7944D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006909 -0.000001301 -0.000052771 2 6 -0.000119480 0.000067427 0.000206566 3 8 0.000076287 -0.000056412 -0.000052968 4 7 0.000122908 -0.000003220 -0.000229867 5 6 -0.000024289 -0.000054921 0.000078290 6 6 -0.000018433 0.000032747 -0.000125368 7 8 0.000005976 0.000017606 0.000058417 8 6 0.000039698 0.000037639 0.000013557 9 8 -0.000259958 0.000039365 0.000030084 10 1 0.000004666 -0.000036906 0.000045424 11 7 -0.000048357 -0.000065348 -0.000124520 12 6 0.000054408 0.000077694 0.000009177 13 1 0.000031765 0.000034639 0.000078735 14 6 0.000040986 -0.000031970 0.000085205 15 6 0.000035709 -0.000005537 -0.000065982 16 8 -0.000038968 0.000004195 0.000031785 17 7 -0.000042896 -0.000084687 -0.000020366 18 6 0.000019023 0.000062593 -0.000049000 19 15 0.000249251 0.000054353 0.000052963 20 8 -0.000032501 0.000029655 0.000012839 21 8 -0.000007978 -0.000042398 -0.000051074 22 6 -0.000027370 -0.000011869 0.000060880 23 6 -0.000036035 0.000042406 0.000018748 24 6 0.000028920 -0.000043379 0.000015606 25 6 -0.000006139 0.000010179 -0.000033862 26 6 0.000028642 0.000003089 -0.000038330 27 6 0.000001282 -0.000027438 0.000017362 28 6 -0.000026324 0.000024628 0.000010757 29 1 -0.000021316 -0.000021986 -0.000014639 30 1 0.000012802 -0.000003307 -0.000005496 31 1 -0.000014058 -0.000029184 0.000005869 32 1 0.000005221 -0.000001904 -0.000020938 33 1 -0.000029516 0.000014630 0.000017639 34 1 0.000010270 -0.000036296 0.000016762 35 1 -0.000002015 -0.000052747 0.000010774 36 1 -0.000011817 -0.000000642 -0.000002149 37 1 0.000014544 0.000004124 0.000007276 38 1 -0.000012212 0.000011023 0.000003732 39 1 0.000011642 -0.000008564 0.000004331 40 1 -0.000006885 0.000003108 0.000004408 41 1 0.000008001 -0.000000037 -0.000004463 42 1 0.000002227 0.000001131 -0.000007525 43 1 0.000013588 0.000006647 -0.000004028 44 1 0.000011344 0.000029805 0.000019150 45 1 -0.000012062 -0.000021251 0.000019756 46 1 -0.000016476 0.000001995 0.000021464 47 1 0.000017085 0.000001323 0.000005093 48 1 -0.000006207 0.000018590 -0.000038627 49 1 -0.000018041 0.000010710 -0.000020672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259958 RMS 0.000054289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167443 RMS 0.000033648 Search for a local minimum. Step number 31 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 Trust test= 1.32D+00 RLast= 3.71D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00036 0.00133 0.00193 0.00342 0.00394 Eigenvalues --- 0.00628 0.00675 0.00918 0.01034 0.01368 Eigenvalues --- 0.01488 0.01804 0.01914 0.01967 0.01979 Eigenvalues --- 0.01997 0.02000 0.02044 0.02056 0.02149 Eigenvalues --- 0.02158 0.02427 0.02583 0.03115 0.03474 Eigenvalues --- 0.03724 0.04064 0.04352 0.04642 0.04757 Eigenvalues --- 0.04896 0.05295 0.05398 0.05433 0.05630 Eigenvalues --- 0.05887 0.05989 0.06967 0.07119 0.07313 Eigenvalues --- 0.07385 0.07423 0.07502 0.07732 0.07967 Eigenvalues --- 0.08141 0.09841 0.10134 0.11448 0.12709 Eigenvalues --- 0.13643 0.14992 0.15161 0.15531 0.15748 Eigenvalues --- 0.15896 0.15972 0.15992 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16019 0.16082 0.16227 Eigenvalues --- 0.16549 0.16608 0.16695 0.16861 0.17541 Eigenvalues --- 0.19206 0.19371 0.20139 0.20575 0.22001 Eigenvalues --- 0.22014 0.22234 0.22567 0.22636 0.23551 Eigenvalues --- 0.23766 0.24329 0.24760 0.24973 0.25385 Eigenvalues --- 0.25567 0.25963 0.26478 0.27398 0.28635 Eigenvalues --- 0.29244 0.29421 0.29712 0.29925 0.30314 Eigenvalues --- 0.32109 0.32672 0.32753 0.33678 0.33828 Eigenvalues --- 0.34821 0.34870 0.34917 0.34982 0.35390 Eigenvalues --- 0.38030 0.39304 0.39882 0.41025 0.41722 Eigenvalues --- 0.42863 0.43507 0.44844 0.45702 0.46456 Eigenvalues --- 0.47016 0.49485 0.50020 0.50042 0.50050 Eigenvalues --- 0.50056 0.50060 0.50066 0.50093 0.50489 Eigenvalues --- 0.50556 0.51200 0.53059 0.54257 0.55670 Eigenvalues --- 0.56428 0.57273 0.59319 0.60467 0.66150 Eigenvalues --- 0.74360 0.83745 0.87831 0.89058 0.92629 Eigenvalues --- 1.401791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14713527D-06. Quartic linear search produced a step of 0.47470. Iteration 1 RMS(Cart)= 0.00365777 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85953 0.00001 -0.00003 0.00007 0.00004 2.85957 R2 2.05194 0.00000 -0.00001 -0.00001 -0.00002 2.05192 R3 2.04600 -0.00002 -0.00001 -0.00001 -0.00003 2.04597 R4 2.04351 -0.00001 -0.00005 -0.00002 -0.00007 2.04344 R5 2.29875 0.00010 0.00003 0.00007 0.00010 2.29885 R6 2.52851 -0.00011 -0.00002 -0.00019 -0.00021 2.52831 R7 2.74993 -0.00002 -0.00002 0.00006 0.00005 2.74998 R8 1.91013 -0.00001 0.00008 -0.00001 0.00007 1.91019 R9 2.90002 -0.00002 0.00001 -0.00003 -0.00001 2.90001 R10 2.88898 0.00015 -0.00004 0.00022 0.00018 2.88916 R11 2.05094 -0.00002 0.00003 -0.00002 0.00001 2.05095 R12 2.27863 0.00006 0.00001 0.00003 0.00004 2.27867 R13 2.54177 0.00006 -0.00007 0.00001 -0.00006 2.54171 R14 2.65384 0.00007 0.00004 0.00003 0.00007 2.65391 R15 2.04335 -0.00002 0.00004 -0.00004 0.00000 2.04335 R16 2.04320 -0.00001 -0.00004 -0.00002 -0.00006 2.04314 R17 3.13393 -0.00017 0.00017 -0.00030 -0.00013 3.13379 R18 2.72325 0.00008 -0.00004 0.00007 0.00003 2.72328 R19 1.88770 -0.00008 0.00000 -0.00010 -0.00010 1.88760 R20 2.04626 0.00002 -0.00001 0.00003 0.00002 2.04628 R21 2.04626 -0.00002 0.00010 0.00001 0.00011 2.04636 R22 2.05135 0.00003 -0.00015 0.00000 -0.00015 2.05120 R23 2.86489 0.00001 -0.00001 0.00002 0.00002 2.86490 R24 2.04983 -0.00001 -0.00001 -0.00002 -0.00003 2.04980 R25 2.05182 -0.00004 -0.00002 -0.00005 -0.00007 2.05176 R26 2.04279 0.00002 -0.00003 0.00003 0.00000 2.04279 R27 2.27636 0.00003 0.00004 0.00001 0.00005 2.27641 R28 2.55039 -0.00001 -0.00014 -0.00004 -0.00017 2.55022 R29 2.75413 -0.00014 0.00027 -0.00006 0.00021 2.75434 R30 1.88254 -0.00002 -0.00002 -0.00002 -0.00004 1.88250 R31 3.48580 0.00001 -0.00004 0.00000 -0.00004 3.48576 R32 2.89826 -0.00006 0.00000 -0.00010 -0.00009 2.89817 R33 2.04174 -0.00001 -0.00002 -0.00001 -0.00003 2.04171 R34 2.81832 -0.00002 0.00008 0.00002 0.00010 2.81842 R35 2.78044 -0.00006 -0.00005 -0.00004 -0.00008 2.78036 R36 2.87178 0.00002 -0.00001 0.00003 0.00002 2.87180 R37 2.04966 0.00001 -0.00005 0.00003 -0.00002 2.04964 R38 2.05139 -0.00001 0.00000 -0.00003 -0.00003 2.05136 R39 2.62964 -0.00003 0.00003 -0.00004 -0.00001 2.62963 R40 2.63263 0.00002 -0.00003 0.00003 0.00000 2.63263 R41 2.62082 0.00003 -0.00002 0.00004 0.00002 2.62083 R42 2.02743 0.00001 -0.00003 0.00002 -0.00001 2.02742 R43 2.61669 -0.00001 0.00003 -0.00004 0.00000 2.61669 R44 2.03518 0.00001 -0.00004 0.00002 -0.00002 2.03516 R45 2.61659 -0.00002 0.00004 -0.00003 0.00001 2.61660 R46 2.03414 0.00001 -0.00004 0.00001 -0.00003 2.03411 R47 2.61779 0.00002 -0.00003 0.00003 0.00000 2.61779 R48 2.03482 0.00001 -0.00004 0.00001 -0.00003 2.03479 R49 2.03429 0.00001 -0.00004 0.00001 -0.00003 2.03426 A1 1.89409 -0.00001 -0.00010 -0.00002 -0.00012 1.89397 A2 1.89431 0.00002 -0.00004 0.00005 0.00001 1.89432 A3 1.96133 -0.00002 0.00017 0.00001 0.00018 1.96152 A4 1.88181 0.00000 -0.00008 -0.00006 -0.00014 1.88166 A5 1.90570 0.00001 0.00017 0.00008 0.00024 1.90594 A6 1.92470 0.00000 -0.00014 -0.00005 -0.00019 1.92451 A7 2.11009 -0.00004 -0.00009 -0.00010 -0.00020 2.10990 A8 2.01119 0.00000 0.00003 0.00014 0.00017 2.01135 A9 2.16132 0.00005 0.00007 -0.00003 0.00004 2.16136 A10 2.14674 0.00008 0.00002 0.00044 0.00046 2.14720 A11 2.03501 -0.00001 0.00000 0.00028 0.00027 2.03528 A12 2.01053 -0.00004 -0.00011 0.00012 0.00001 2.01054 A13 1.95806 -0.00003 0.00017 0.00014 0.00031 1.95837 A14 1.90632 0.00008 -0.00006 0.00015 0.00008 1.90640 A15 1.89371 -0.00003 0.00008 -0.00007 0.00002 1.89373 A16 1.92285 -0.00003 0.00000 -0.00007 -0.00007 1.92277 A17 1.88061 0.00001 -0.00015 -0.00013 -0.00028 1.88033 A18 1.90119 0.00000 -0.00004 -0.00003 -0.00007 1.90112 A19 2.13441 -0.00005 0.00000 -0.00017 -0.00016 2.13424 A20 2.00833 0.00010 0.00006 0.00030 0.00036 2.00869 A21 2.13994 -0.00005 -0.00006 -0.00013 -0.00020 2.13974 A22 1.91790 0.00016 0.00003 0.00020 0.00023 1.91813 A23 1.92437 -0.00002 0.00003 -0.00027 -0.00025 1.92412 A24 1.90403 -0.00004 -0.00007 0.00032 0.00026 1.90428 A25 1.94711 -0.00006 0.00008 -0.00026 -0.00018 1.94693 A26 1.89776 -0.00005 -0.00007 0.00005 -0.00002 1.89774 A27 1.87151 0.00001 -0.00001 -0.00003 -0.00003 1.87148 A28 2.08085 0.00010 -0.00001 -0.00006 -0.00007 2.08078 A29 2.11327 -0.00003 0.00002 -0.00003 -0.00002 2.11325 A30 2.05505 0.00001 0.00038 0.00022 0.00059 2.05564 A31 2.09674 0.00002 0.00043 0.00022 0.00063 2.09737 A32 1.89485 0.00004 -0.00009 0.00019 0.00010 1.89496 A33 1.93219 0.00007 0.00029 0.00036 0.00065 1.93284 A34 1.95381 -0.00001 -0.00015 -0.00026 -0.00040 1.95340 A35 1.89975 -0.00004 -0.00004 -0.00007 -0.00011 1.89964 A36 1.89868 -0.00003 0.00003 -0.00011 -0.00008 1.89860 A37 1.88369 -0.00003 -0.00004 -0.00012 -0.00017 1.88353 A38 1.95803 0.00000 0.00015 0.00010 0.00024 1.95828 A39 1.89318 0.00001 -0.00005 0.00000 -0.00004 1.89313 A40 1.90556 -0.00003 0.00003 -0.00015 -0.00012 1.90545 A41 1.88972 0.00001 0.00000 0.00008 0.00008 1.88980 A42 1.91563 0.00001 -0.00001 0.00001 0.00000 1.91563 A43 1.90079 0.00001 -0.00013 -0.00004 -0.00017 1.90062 A44 2.11392 -0.00002 -0.00009 -0.00006 -0.00014 2.11378 A45 1.99952 0.00001 0.00010 0.00006 0.00015 1.99968 A46 2.16974 0.00001 -0.00001 0.00000 -0.00001 2.16973 A47 2.14855 0.00001 0.00012 0.00009 0.00021 2.14875 A48 2.03343 0.00001 0.00037 0.00013 0.00049 2.03392 A49 1.99774 -0.00002 0.00010 -0.00002 0.00007 1.99781 A50 1.89651 0.00001 -0.00001 0.00003 0.00003 1.89654 A51 1.96417 -0.00001 -0.00011 -0.00011 -0.00022 1.96395 A52 1.86661 -0.00001 -0.00012 0.00000 -0.00012 1.86650 A53 1.95976 -0.00002 0.00003 -0.00013 -0.00010 1.95967 A54 1.84634 0.00001 0.00026 0.00012 0.00039 1.84673 A55 1.92441 0.00002 -0.00004 0.00010 0.00006 1.92447 A56 1.67972 0.00004 -0.00008 0.00002 -0.00006 1.67965 A57 1.86623 0.00003 -0.00011 0.00001 -0.00010 1.86612 A58 1.90505 -0.00002 0.00006 0.00025 0.00032 1.90536 A59 1.91137 -0.00004 0.00004 -0.00022 -0.00018 1.91119 A60 1.92136 0.00002 0.00017 -0.00002 0.00015 1.92151 A61 2.12639 -0.00002 -0.00008 -0.00002 -0.00011 2.12629 A62 2.04925 0.00002 -0.00007 0.00004 -0.00003 2.04923 A63 1.89548 -0.00001 0.00003 -0.00007 -0.00003 1.89545 A64 1.86787 0.00000 0.00000 0.00006 0.00005 1.86793 A65 1.89155 -0.00001 0.00007 -0.00005 0.00003 1.89158 A66 1.89955 -0.00001 -0.00005 0.00000 -0.00004 1.89951 A67 1.85042 0.00000 0.00002 0.00001 0.00003 1.85044 A68 2.15280 0.00003 -0.00001 0.00011 0.00009 2.15290 A69 2.07317 -0.00003 0.00000 -0.00009 -0.00010 2.07307 A70 2.05633 -0.00001 0.00002 -0.00002 0.00000 2.05633 A71 2.10809 0.00000 -0.00001 -0.00001 -0.00002 2.10807 A72 2.09785 0.00001 0.00000 0.00006 0.00006 2.09791 A73 2.07678 -0.00001 0.00001 -0.00005 -0.00004 2.07675 A74 2.12097 0.00001 -0.00001 0.00002 0.00001 2.12098 A75 2.07985 -0.00001 0.00002 -0.00001 0.00000 2.07985 A76 2.08237 0.00000 0.00000 -0.00001 -0.00001 2.08235 A77 2.10722 0.00001 0.00000 0.00003 0.00002 2.10724 A78 2.08150 -0.00001 0.00002 -0.00004 -0.00002 2.08148 A79 2.09445 0.00000 -0.00001 0.00001 0.00000 2.09445 A80 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A81 2.09014 0.00000 -0.00001 -0.00001 -0.00001 2.09012 A82 2.09781 0.00000 0.00001 0.00001 0.00002 2.09783 A83 2.07850 -0.00001 0.00001 -0.00002 -0.00001 2.07849 A84 2.10247 0.00001 -0.00002 0.00002 0.00001 2.10247 A85 2.10220 0.00000 0.00001 0.00000 0.00001 2.10221 D1 1.33347 0.00000 -0.00228 -0.00240 -0.00468 1.32879 D2 -1.77278 -0.00001 -0.00226 -0.00260 -0.00485 -1.77763 D3 -0.70716 -0.00001 -0.00211 -0.00234 -0.00445 -0.71162 D4 2.46978 -0.00001 -0.00209 -0.00253 -0.00463 2.46515 D5 -2.84048 0.00000 -0.00202 -0.00232 -0.00434 -2.84482 D6 0.33646 -0.00001 -0.00200 -0.00251 -0.00451 0.33195 D7 -2.93264 0.00000 0.00009 -0.00073 -0.00064 -2.93329 D8 -0.25831 0.00003 -0.00016 0.00131 0.00115 -0.25715 D9 0.24546 -0.00001 0.00011 -0.00093 -0.00082 0.24465 D10 2.91980 0.00002 -0.00014 0.00112 0.00098 2.92078 D11 -1.49157 0.00002 -0.00011 0.00093 0.00081 -1.49076 D12 2.65439 0.00003 -0.00018 0.00082 0.00064 2.65503 D13 0.58409 0.00000 -0.00014 0.00081 0.00067 0.58476 D14 2.11133 -0.00001 0.00011 -0.00113 -0.00102 2.11030 D15 -0.02589 -0.00001 0.00004 -0.00124 -0.00120 -0.02709 D16 -2.09619 -0.00003 0.00008 -0.00125 -0.00117 -2.09736 D17 -2.03805 -0.00003 -0.00269 -0.00171 -0.00439 -2.04244 D18 1.13702 -0.00004 -0.00263 -0.00162 -0.00424 1.13278 D19 0.08977 0.00003 -0.00265 -0.00147 -0.00413 0.08564 D20 -3.01834 0.00002 -0.00260 -0.00138 -0.00398 -3.02232 D21 2.16178 0.00001 -0.00279 -0.00163 -0.00442 2.15736 D22 -0.94633 0.00000 -0.00274 -0.00153 -0.00427 -0.95060 D23 -1.03294 -0.00001 -0.00031 0.00052 0.00022 -1.03272 D24 1.12032 0.00001 -0.00017 0.00015 -0.00002 1.12030 D25 -3.11197 -0.00001 -0.00020 0.00015 -0.00005 -3.11202 D26 3.09206 0.00000 -0.00047 0.00029 -0.00018 3.09188 D27 -1.03787 0.00002 -0.00033 -0.00009 -0.00042 -1.03829 D28 1.01303 -0.00001 -0.00036 -0.00009 -0.00045 1.01258 D29 1.03269 0.00000 -0.00027 0.00051 0.00024 1.03293 D30 -3.09724 0.00002 -0.00013 0.00013 0.00000 -3.09723 D31 -1.04634 0.00000 -0.00016 0.00013 -0.00003 -1.04637 D32 -3.07303 0.00002 -0.00183 -0.00068 -0.00251 -3.07555 D33 -0.13462 0.00002 0.00274 0.00158 0.00432 -0.13030 D34 0.10216 0.00001 -0.00178 -0.00059 -0.00237 0.09979 D35 3.04057 0.00002 0.00279 0.00167 0.00447 3.04503 D36 1.92270 0.00008 -0.00023 0.00019 -0.00003 1.92267 D37 -0.21717 0.00003 -0.00034 0.00058 0.00025 -0.21693 D38 -2.27761 0.00010 -0.00033 0.00074 0.00041 -2.27721 D39 -3.10834 0.00004 0.00163 0.00091 0.00253 -3.10581 D40 -1.14286 0.00002 0.00161 0.00068 0.00229 -1.14057 D41 1.18849 0.00001 0.00146 0.00085 0.00231 1.19081 D42 -3.08066 -0.00001 -0.00236 -0.00114 -0.00350 -3.08416 D43 -0.99629 0.00001 -0.00230 -0.00089 -0.00318 -0.99948 D44 1.10629 0.00000 -0.00225 -0.00097 -0.00322 1.10307 D45 0.26892 -0.00002 -0.00704 -0.00346 -0.01049 0.25843 D46 2.35329 0.00000 -0.00697 -0.00320 -0.01017 2.34312 D47 -1.82731 0.00000 -0.00692 -0.00328 -0.01021 -1.83752 D48 -2.51547 0.00000 -0.00223 -0.00186 -0.00409 -2.51956 D49 0.62377 0.00001 -0.00204 -0.00162 -0.00366 0.62011 D50 1.68111 -0.00002 -0.00229 -0.00202 -0.00431 1.67680 D51 -1.46283 0.00000 -0.00210 -0.00178 -0.00388 -1.46672 D52 -0.38796 -0.00002 -0.00212 -0.00189 -0.00401 -0.39197 D53 2.75128 0.00000 -0.00193 -0.00165 -0.00358 2.74770 D54 2.81882 0.00000 0.00033 0.00030 0.00063 2.81945 D55 0.17732 0.00000 -0.00101 -0.00014 -0.00115 0.17617 D56 -0.32521 0.00001 0.00053 0.00054 0.00107 -0.32414 D57 -2.96671 0.00002 -0.00082 0.00011 -0.00071 -2.96742 D58 -1.91155 -0.00001 0.00038 0.00015 0.00053 -1.91102 D59 2.19001 0.00002 0.00042 0.00037 0.00079 2.19079 D60 0.07419 0.00000 0.00062 0.00031 0.00093 0.07512 D61 0.73915 0.00000 0.00177 0.00061 0.00238 0.74153 D62 -1.44248 0.00002 0.00181 0.00083 0.00264 -1.43984 D63 2.72489 0.00001 0.00201 0.00077 0.00278 2.72767 D64 -1.03187 0.00003 0.00021 0.00075 0.00096 -1.03091 D65 -2.95969 -0.00002 0.00036 0.00079 0.00115 -2.95854 D66 0.94105 0.00003 0.00029 0.00103 0.00132 0.94238 D67 1.15235 0.00001 0.00009 0.00054 0.00063 1.15298 D68 -0.77547 -0.00003 0.00023 0.00058 0.00081 -0.77466 D69 3.12527 0.00002 0.00016 0.00083 0.00099 3.12626 D70 -3.03089 0.00003 0.00022 0.00067 0.00089 -3.03000 D71 1.32447 -0.00001 0.00037 0.00071 0.00108 1.32555 D72 -1.05797 0.00003 0.00030 0.00095 0.00125 -1.05672 D73 -1.00367 0.00000 -0.00021 0.00000 -0.00021 -1.00388 D74 1.14868 0.00000 -0.00013 -0.00008 -0.00022 1.14846 D75 3.13929 0.00000 -0.00010 -0.00008 -0.00018 3.13912 D76 3.13291 0.00000 -0.00014 0.00014 0.00000 3.13291 D77 -0.99792 0.00000 -0.00007 0.00005 -0.00001 -0.99793 D78 0.99269 0.00000 -0.00003 0.00006 0.00003 0.99272 D79 1.07880 0.00000 -0.00046 0.00000 -0.00046 1.07834 D80 -3.05203 0.00000 -0.00039 -0.00008 -0.00047 -3.05250 D81 -1.06142 0.00000 -0.00035 -0.00008 -0.00043 -1.06185 D82 -0.51705 0.00000 0.00100 0.00092 0.00192 -0.51513 D83 2.67081 0.00000 0.00088 0.00102 0.00190 2.67271 D84 -2.67140 0.00000 0.00095 0.00102 0.00196 -2.66943 D85 0.51646 0.00001 0.00082 0.00111 0.00194 0.51840 D86 1.60687 0.00001 0.00091 0.00103 0.00194 1.60881 D87 -1.48846 0.00001 0.00079 0.00113 0.00191 -1.48654 D88 -3.09047 0.00000 -0.00004 -0.00005 -0.00009 -3.09056 D89 0.08389 0.00000 -0.00012 0.00004 -0.00008 0.08381 D90 0.00527 0.00000 0.00008 -0.00015 -0.00006 0.00521 D91 -3.10356 0.00000 0.00001 -0.00006 -0.00005 -3.10361 D92 3.08905 0.00000 0.00006 -0.00004 0.00002 3.08907 D93 -0.05137 0.00000 0.00008 -0.00007 0.00000 -0.05136 D94 -0.00885 0.00000 -0.00006 0.00005 0.00000 -0.00885 D95 3.13392 0.00000 -0.00004 0.00002 -0.00002 3.13390 D96 0.00193 0.00000 -0.00006 0.00012 0.00007 0.00200 D97 -3.13350 0.00000 -0.00006 0.00008 0.00002 -3.13348 D98 3.11115 0.00000 0.00002 0.00004 0.00006 3.11121 D99 -0.02428 0.00000 0.00002 -0.00001 0.00001 -0.02427 D100 0.00519 0.00000 0.00000 0.00006 0.00006 0.00525 D101 -3.14077 0.00000 0.00003 -0.00006 -0.00003 -3.14081 D102 -3.13759 0.00000 -0.00002 0.00010 0.00008 -3.13750 D103 -0.00036 0.00000 0.00002 -0.00003 -0.00001 -0.00037 D104 -0.00574 0.00000 0.00000 0.00000 -0.00001 -0.00575 D105 -3.14040 0.00000 0.00001 -0.00003 -0.00002 -3.14042 D106 3.12964 0.00000 0.00000 0.00004 0.00004 3.12968 D107 -0.00502 0.00000 0.00001 0.00001 0.00003 -0.00499 D108 0.00223 0.00000 0.00003 -0.00009 -0.00006 0.00217 D109 3.13689 0.00000 0.00002 -0.00006 -0.00004 3.13684 D110 -3.13498 0.00000 0.00000 0.00004 0.00004 -3.13494 D111 -0.00032 0.00000 -0.00002 0.00007 0.00005 -0.00027 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.018837 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-7.793058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554295 -3.562695 -1.608669 2 6 0 0.663121 -3.146584 -0.812059 3 8 0 1.782487 -3.454182 -1.175753 4 7 0 0.404897 -2.470346 0.313135 5 6 0 1.431913 -1.773938 1.073358 6 6 0 2.153328 -2.702401 2.059547 7 8 0 2.108596 -2.534262 3.252750 8 6 0 0.796676 -0.601664 1.821496 9 8 0 0.193962 0.278278 0.907852 10 1 0 -0.530576 -2.101166 0.414999 11 7 0 2.869758 -3.689889 1.493278 12 6 0 3.532798 -4.684049 2.298754 13 1 0 2.789305 -3.816014 0.505668 14 6 0 -0.590096 4.955209 0.931083 15 6 0 -1.430171 3.974803 0.136438 16 8 0 -2.550089 4.252488 -0.209679 17 7 0 -0.818050 2.803380 -0.136083 18 6 0 -1.540497 1.599782 -0.528290 19 15 0 -1.460161 0.385121 0.857584 20 8 0 -1.966594 -0.937615 0.390366 21 8 0 -1.942270 1.005112 2.101737 22 6 0 -1.027880 1.010703 -1.848243 23 6 0 -1.053093 1.910618 -3.072573 24 6 0 -1.983733 2.929058 -3.254429 25 6 0 -0.135565 1.678190 -4.094787 26 6 0 -1.995569 3.679872 -4.420443 27 6 0 -0.147681 2.423410 -5.261781 28 6 0 -1.082683 3.431365 -5.431442 29 1 0 0.044720 2.632686 0.331738 30 1 0 -0.745192 -4.615221 -1.422183 31 1 0 2.172463 -1.388997 0.379586 32 1 0 0.086103 -0.964511 2.551310 33 1 0 1.566205 -0.067848 2.361702 34 1 0 4.092832 -5.340524 1.644568 35 1 0 4.217607 -4.218126 2.996322 36 1 0 0.459923 4.906229 0.663410 37 1 0 -0.011208 0.663034 -1.700228 38 1 0 -2.685435 3.163971 -2.477598 39 1 0 0.598969 0.899944 -3.973825 40 1 0 -2.721462 4.466794 -4.532135 41 1 0 0.574448 2.218993 -6.033900 42 1 0 -1.095141 4.017562 -6.334235 43 1 0 -1.620826 0.124622 -2.052346 44 1 0 -2.581692 1.873343 -0.619953 45 1 0 2.827328 -5.278941 2.870255 46 1 0 -0.332046 -3.447989 -2.662067 47 1 0 -1.433317 -2.989949 -1.346789 48 1 0 -0.684385 4.713358 1.985339 49 1 0 -0.962731 5.956584 0.766915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513221 0.000000 3 O 2.379021 1.216500 0.000000 4 N 2.409690 1.337923 2.254435 0.000000 5 C 3.786547 2.455605 2.829244 1.455227 0.000000 6 C 4.639735 3.265599 3.342135 2.482099 1.534618 7 O 5.637558 4.357409 4.534781 3.398237 2.405358 8 C 4.728515 3.664705 4.253491 2.433232 1.528876 9 O 4.652509 3.861072 4.560272 2.820127 2.402396 10 H 2.496369 2.005861 3.116313 1.010831 2.095681 11 N 4.621946 3.237129 2.891616 2.992584 2.431995 12 C 5.764522 4.502889 4.080240 4.315892 3.792633 13 H 3.964121 2.589441 1.992933 2.744685 2.516915 14 C 8.888550 8.381417 8.988091 7.517363 7.027815 15 C 7.786298 7.483025 8.199564 6.703630 6.489790 16 O 8.186419 8.089119 8.893666 7.362186 7.336235 17 N 6.539494 6.168701 6.855712 5.432272 5.241843 18 C 5.365723 5.240653 6.083090 4.588954 4.773099 19 P 4.742178 4.446231 5.421206 3.453775 3.615548 20 O 3.589119 3.638786 4.779273 2.824747 3.565916 21 O 6.046358 5.702179 6.670911 4.559287 4.490634 22 C 4.604090 4.606104 5.318422 4.340750 4.726580 23 C 5.687616 5.799190 6.357635 5.725522 6.077824 24 C 6.847969 7.062891 7.697471 6.898307 7.246692 25 C 5.815754 5.890046 6.208134 6.077189 6.409672 26 C 7.901780 8.166368 8.700371 8.123680 8.466021 27 C 7.024530 7.175114 7.413991 7.438675 7.761883 28 C 7.988095 8.225323 8.586667 8.369185 8.702343 29 H 6.519719 5.923736 6.507098 5.115761 4.678956 30 H 1.085831 2.124262 2.792472 2.989067 4.363530 31 H 4.014141 2.605234 2.614604 2.073167 1.085317 32 H 4.946321 4.050511 4.792409 2.716358 2.156553 33 H 5.698625 4.512974 4.901799 3.364114 2.142104 34 H 5.944747 4.755135 4.104898 4.859167 4.486347 35 H 6.663826 5.318491 4.890770 4.979055 4.175158 36 H 8.826871 8.189389 8.661881 7.385092 6.762947 37 H 4.261469 3.969478 4.521492 3.747646 3.964115 38 H 7.109489 7.335526 8.090555 7.005988 7.344711 39 H 5.180650 5.135686 5.309269 5.456606 5.772131 40 H 8.815666 9.124576 9.710444 9.020791 9.360491 41 H 7.367812 7.487650 7.566100 7.893257 8.197064 42 H 8.948955 9.214711 9.524581 9.409070 9.736524 43 H 3.864019 4.177979 5.015854 4.053753 4.763798 44 H 5.885441 5.980417 6.909233 5.353318 5.681460 45 H 5.868699 4.773906 4.559783 4.505024 4.178645 46 H 1.082682 2.122199 2.584650 3.217250 4.457285 47 H 1.081341 2.169221 3.253638 2.530685 3.942757 48 H 9.023684 8.451029 9.098719 7.455764 6.884434 49 H 9.819719 9.381056 9.993633 8.549238 8.098715 6 7 8 9 10 6 C 0.000000 7 O 1.205821 0.000000 8 C 2.512025 2.739446 0.000000 9 O 3.748328 4.132161 1.404388 0.000000 10 H 3.204585 3.899441 2.447108 2.535668 0.000000 11 N 1.345015 2.238433 3.733970 4.821717 3.904997 12 C 2.426332 2.749553 4.937612 6.140613 5.170186 13 H 2.014732 3.106882 4.004251 4.864236 3.737718 14 C 8.212113 8.292482 5.796103 4.742254 7.075473 15 C 7.818240 8.037550 5.361186 4.110619 6.148518 16 O 8.697241 8.930384 6.236129 4.957120 6.696087 17 N 6.630497 6.967056 4.246619 2.913779 4.943774 18 C 6.232978 6.685990 3.978722 2.610981 3.950537 19 P 4.902531 5.195734 2.645030 1.658332 2.691028 20 O 4.782718 5.229694 3.129961 2.532624 1.848406 21 O 5.524613 5.501047 3.187803 2.552868 3.806170 22 C 6.259237 6.958764 4.404057 3.102483 3.879859 23 C 7.609188 8.352422 5.803888 4.479225 5.341403 24 C 8.778778 9.430717 6.779505 5.393846 6.393709 25 C 7.893316 8.761696 6.408526 5.205260 5.897265 26 C 9.996851 10.692873 8.067836 6.689963 7.677766 27 C 9.228783 10.107747 7.759877 6.540847 7.269403 28 C 10.208318 11.008549 8.508960 7.194333 8.068121 29 H 5.991218 6.284047 3.639482 2.428460 4.769407 30 H 4.917595 5.859138 5.385856 5.500673 3.121180 31 H 2.132526 3.093669 2.142845 2.640707 2.795507 32 H 2.745089 2.654547 1.081296 2.063277 2.497219 33 H 2.716041 2.677939 1.081183 2.028925 3.510061 34 H 3.300542 3.794542 5.775184 6.878581 5.777645 35 H 2.726943 2.710919 5.114860 6.385067 5.804308 36 H 7.918843 8.048833 5.638391 4.642028 7.081411 37 H 5.490654 6.264844 3.828142 2.644279 3.519195 38 H 8.855147 9.396249 6.692332 5.299002 6.382178 39 H 7.196840 8.142244 5.989963 4.937740 5.435468 40 H 10.890877 11.530338 8.856364 7.459009 8.509536 41 H 9.602962 10.544616 8.349415 7.217968 7.840481 42 H 11.232365 12.045772 9.562016 8.251778 9.127415 43 H 6.256514 7.008731 4.623684 3.475606 3.497223 44 H 7.108979 7.511566 4.847649 3.547207 4.590744 45 H 2.783897 2.862890 5.205801 6.455101 5.234697 46 H 5.387636 6.463489 5.429356 5.187106 3.364770 47 H 4.954779 5.823106 4.551352 4.291008 2.169971 48 H 7.940504 7.869884 5.519950 4.647839 6.994810 49 H 9.292940 9.365196 6.871554 5.796633 8.077000 11 12 13 14 15 11 N 0.000000 12 C 1.441100 0.000000 13 H 0.998876 2.126364 0.000000 14 C 9.328686 10.572799 9.409341 0.000000 15 C 8.892576 10.211875 8.867759 1.516042 0.000000 16 O 9.765048 11.097543 9.701628 2.374180 1.204626 17 N 7.643120 8.995549 7.565793 2.412712 1.349516 18 C 7.177583 8.556695 7.010499 3.780467 2.468758 19 P 5.979800 7.259690 5.985929 4.652754 3.661526 20 O 5.672894 6.922501 5.560310 6.075566 4.948140 21 O 6.750472 7.898211 6.941073 4.336136 3.597737 22 C 6.960812 8.392114 6.588551 4.845146 3.589803 23 C 8.222009 9.662877 7.769308 5.051056 3.834162 24 C 9.481960 10.919220 9.078338 4.854486 3.591378 25 C 8.311120 9.737163 7.739854 6.017044 4.985348 26 C 10.628117 12.069202 10.166115 5.678087 4.601285 27 C 9.597301 11.010159 8.989982 6.705021 5.761282 28 C 10.690453 12.120996 10.137360 6.560981 5.605118 29 H 7.021749 8.340890 7.010615 2.481194 2.003678 30 H 4.735400 5.670212 4.104633 9.856726 8.757112 31 H 2.649648 4.048591 2.507350 6.941529 6.465945 32 H 4.036813 5.077249 4.429789 6.174582 5.703290 33 H 3.946213 5.018044 4.357705 5.650434 5.502099 34 H 2.059951 1.082847 2.306601 11.333182 10.934046 35 H 2.086834 1.082889 2.899155 10.560743 10.353764 36 H 8.966004 10.202468 9.029310 1.084707 2.172029 37 H 6.119345 7.559308 5.724572 5.067709 4.044084 38 H 9.674886 11.093754 9.359105 4.383844 3.011033 39 H 7.490812 8.895706 6.863213 6.474348 5.519641 40 H 11.580104 13.019783 11.151364 5.884558 4.868784 41 H 9.840820 11.217707 9.170216 7.573245 6.721193 42 H 11.678834 13.102074 11.101266 7.342962 6.479481 43 H 6.876575 8.283431 6.443703 5.770427 4.432947 44 H 8.070540 9.428958 7.904646 3.983725 2.512820 45 H 2.103082 1.085448 2.780804 10.962527 10.546651 46 H 5.251376 6.408947 4.462378 9.142815 8.008455 47 H 5.203109 6.389230 4.684498 8.308145 7.120938 48 H 9.137211 10.305053 9.327708 1.085743 2.126052 49 H 10.405287 11.652441 10.471375 1.080999 2.131538 16 17 18 19 20 16 O 0.000000 17 N 2.259490 0.000000 18 C 2.856159 1.457534 0.000000 19 P 4.157346 2.692147 1.844587 0.000000 20 O 5.257157 3.948588 2.732008 1.491442 0.000000 21 O 4.032064 3.083095 2.726187 1.471303 2.589125 22 C 3.938424 2.487813 1.533645 2.810645 3.112636 23 C 3.990178 3.078188 2.609130 4.235443 4.575900 24 C 3.367897 3.331471 3.065170 4.863579 5.313755 25 C 5.248905 4.171711 3.834042 5.287018 5.505606 26 C 4.285547 4.528855 4.436521 6.244967 6.668277 27 C 5.885646 5.183295 5.002423 6.582086 6.822881 28 C 5.485830 5.339028 5.254064 6.998138 7.332307 29 H 3.106433 0.996175 2.078329 2.755490 4.098276 30 H 9.130394 7.529608 6.329124 5.541835 4.278076 31 H 7.380792 5.175432 4.852124 4.070864 4.163610 32 H 6.464491 4.715567 4.324969 2.661042 2.980598 33 H 6.497783 4.490829 4.559017 3.409757 4.138034 34 H 11.814928 9.675260 9.199106 8.014867 7.594424 35 H 11.306258 9.190829 8.912166 7.615848 7.469746 36 H 3.201537 2.587350 4.044061 4.915775 6.333487 37 H 4.642396 2.771033 2.142349 2.952813 3.279664 38 H 2.519255 3.016595 2.749067 4.510736 5.056180 39 H 5.943477 4.512126 4.115678 5.277081 5.385620 40 H 4.331157 5.071015 5.064110 6.877500 7.349046 41 H 6.915157 6.088088 5.930275 7.415881 7.595543 42 H 6.299385 6.322033 6.304998 8.065366 8.398421 43 H 4.615001 3.390023 2.122568 2.925982 2.686029 44 H 2.414468 2.051714 1.080428 2.378183 3.049685 45 H 11.368850 9.362198 8.828637 7.383428 6.926662 46 H 8.380410 6.759912 5.611893 5.324784 4.276806 47 H 7.415734 5.950380 4.663374 4.031263 2.741198 48 H 2.917424 2.857677 4.092141 4.539526 6.010117 49 H 2.525348 3.283144 4.581822 5.594359 6.977070 21 22 23 24 25 21 O 0.000000 22 C 4.054440 0.000000 23 C 5.327669 1.519693 0.000000 24 C 5.691380 2.563416 1.391540 0.000000 25 C 6.489539 2.507733 1.393126 2.384658 0.000000 26 C 7.049540 3.831070 2.415631 1.386885 2.751799 27 C 7.710610 3.797727 2.423914 2.766989 1.384693 28 C 7.960802 4.324571 2.806743 2.409063 2.399437 29 H 3.119298 2.921236 3.649097 4.130745 4.531853 30 H 6.740856 5.649111 6.738335 7.861759 6.864509 31 H 5.062468 4.578644 5.762731 7.008968 5.895307 32 H 2.862835 4.949596 6.418114 7.290453 7.155670 33 H 3.678073 5.061244 6.348732 7.288651 6.901516 34 H 8.769183 8.874656 10.065338 11.371491 10.004094 35 H 8.125675 8.850175 10.108080 11.340668 10.198063 36 H 4.801878 4.867965 5.021999 5.022960 5.780595 37 H 4.277962 1.084622 2.127280 3.382493 2.603828 38 H 5.116959 2.789290 2.142295 1.072864 3.365216 39 H 6.586457 2.678993 2.136124 3.362318 1.076958 40 H 7.523206 4.692127 3.383462 2.131058 3.828113 41 H 8.602091 4.641890 3.393147 3.843689 2.134654 42 H 8.997672 5.400911 3.883223 3.385209 3.377658 43 H 4.258520 1.085533 2.133767 3.072713 2.964985 44 H 2.927504 2.160365 2.890216 2.900440 4.253950 45 H 7.926475 8.757081 10.102704 11.315004 10.280672 46 H 6.716900 4.585459 5.422462 6.614053 5.326256 47 H 5.302064 4.052290 5.209458 6.243132 5.570204 48 H 3.917514 5.340787 5.794288 5.685702 6.817726 49 H 5.220950 5.595090 5.578501 5.136104 6.528782 26 27 28 29 30 26 C 0.000000 27 C 2.387726 0.000000 28 C 1.384643 1.385275 0.000000 29 H 5.276609 5.600738 5.926480 0.000000 30 H 8.908511 8.040016 8.996421 7.498823 0.000000 31 H 8.130572 7.193228 8.221916 4.550111 4.708249 32 H 8.631859 8.519217 9.187715 4.227060 5.459613 33 H 8.528137 8.201296 8.943947 3.705206 6.351295 34 H 12.458753 11.223114 12.401690 9.037854 5.773864 35 H 12.489609 11.461327 12.555277 8.452610 6.656594 36 H 5.777452 6.453019 6.457714 2.334824 9.821406 37 H 4.520903 3.975199 4.767984 2.830466 5.336293 38 H 2.125257 3.839310 3.371277 3.953274 8.086672 39 H 3.828720 2.130086 3.370562 4.674127 6.223720 40 H 1.076402 3.366326 2.136928 5.888376 9.801043 41 H 3.367848 1.076766 2.139833 6.401024 8.349603 42 H 2.141823 2.142232 1.076484 6.903069 9.938595 43 H 4.288137 4.213674 4.758406 3.840349 4.861065 44 H 4.248624 5.270061 5.274929 2.894885 6.791007 45 H 12.516986 11.589085 12.652106 8.762466 5.623917 46 H 7.527656 6.423849 7.453751 6.788183 1.752265 47 H 7.365459 6.803270 7.618438 6.051121 1.766552 48 H 6.619769 7.619230 7.537293 2.755937 9.931631 49 H 5.758372 7.035111 6.694082 3.500376 10.798265 31 32 33 34 35 31 H 0.000000 32 H 3.041294 0.000000 33 H 2.458001 1.740879 0.000000 34 H 4.571933 6.002129 5.890607 0.000000 35 H 4.362785 5.277630 4.965631 1.761416 0.000000 36 H 6.530177 6.178147 5.371173 10.915890 10.139848 37 H 3.647585 4.553455 4.418336 8.004594 7.985373 38 H 7.245149 7.072178 7.206935 11.630288 11.493961 39 H 5.164041 6.805631 6.481595 9.094882 9.374014 40 H 9.075560 9.357173 9.299035 13.445064 13.425952 41 H 7.530209 9.169461 8.757817 11.335087 11.672790 42 H 9.218650 10.255208 9.969586 13.347289 13.531856 43 H 4.753354 5.029261 5.447755 8.728166 8.856400 44 H 5.851832 5.022694 5.464755 10.085496 9.819059 45 H 4.665184 5.121557 5.385587 1.762839 1.753310 46 H 4.445634 5.789802 6.345626 6.458199 7.301357 47 H 4.306398 4.648249 5.593632 6.709079 7.232149 48 H 6.926670 5.757792 5.297804 11.136358 10.238311 49 H 7.996062 7.223965 6.725521 12.407805 11.633180 36 37 38 39 40 36 H 0.000000 37 H 4.879903 0.000000 38 H 4.774377 3.743058 0.000000 39 H 6.129731 2.365943 4.260496 0.000000 40 H 6.108028 5.462029 2.433057 4.905037 0.000000 41 H 7.217224 4.641628 4.916005 2.446303 4.262738 42 H 7.223225 5.822524 4.258087 4.261582 2.468662 43 H 5.879508 1.733420 3.248365 3.036560 5.120079 44 H 4.482950 3.039611 2.264360 4.723618 4.695816 45 H 10.687023 8.015839 11.413713 9.486076 13.437403 46 H 9.026570 4.234216 7.020718 4.635949 8.476453 47 H 8.365100 3.935937 6.381008 5.114956 8.210284 48 H 1.759016 5.517400 5.130557 7.190325 6.832858 49 H 1.771412 5.917250 4.614462 7.105148 5.778627 41 42 43 44 45 41 H 0.000000 42 H 2.472363 0.000000 43 H 5.005835 5.810843 0.000000 44 H 6.276266 6.281761 2.456225 0.000000 45 H 11.856579 13.657721 8.556668 9.622589 0.000000 46 H 6.656251 8.354735 3.846591 6.127619 6.628771 47 H 7.289253 8.607798 3.198988 5.049621 6.416856 48 H 8.492039 8.358718 6.183553 4.295697 10.628323 49 H 7.910979 7.362313 6.510998 4.606223 12.042657 46 47 48 49 46 H 0.000000 47 H 1.775543 0.000000 48 H 9.398410 8.426442 0.000000 49 H 10.030038 9.204871 1.762851 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222338 2.667640 1.911477 2 6 0 -2.758364 1.998871 0.664375 3 8 0 -3.269138 2.653333 -0.224816 4 7 0 -2.663028 0.664467 0.646686 5 6 0 -2.886441 -0.130826 -0.551346 6 6 0 -4.371242 -0.455549 -0.763415 7 8 0 -4.791439 -1.585723 -0.751358 8 6 0 -2.072713 -1.421775 -0.457734 9 8 0 -0.707609 -1.118113 -0.328949 10 1 0 -2.051727 0.245024 1.333825 11 7 0 -5.159025 0.607905 -1.003270 12 6 0 -6.585949 0.460711 -1.141077 13 1 0 -4.754489 1.516729 -0.913036 14 6 0 3.260100 -3.358672 -1.642782 15 6 0 3.203182 -2.373661 -0.491741 16 8 0 4.029666 -2.391817 0.384454 17 7 0 2.172153 -1.504697 -0.547188 18 6 0 1.701427 -0.752796 0.609301 19 15 0 0.055102 -1.414593 1.113423 20 8 0 -0.558776 -0.505558 2.123970 21 8 0 0.138156 -2.868059 1.326197 22 6 0 1.666738 0.758859 0.352858 23 6 0 2.967224 1.428677 -0.058900 24 6 0 4.221345 0.970224 0.332743 25 6 0 2.909784 2.591994 -0.823226 26 6 0 5.371740 1.657571 -0.024463 27 6 0 4.056370 3.282642 -1.177798 28 6 0 5.298170 2.817377 -0.777240 29 1 0 1.473282 -1.686547 -1.233390 30 1 0 -3.061364 2.938494 2.545277 31 1 0 -2.546415 0.438088 -1.410782 32 1 0 -2.424489 -2.026850 0.366487 33 1 0 -2.216649 -1.997196 -1.361686 34 1 0 -7.010197 1.426330 -1.386337 35 1 0 -6.824739 -0.237643 -1.933497 36 1 0 2.933778 -2.915872 -2.577679 37 1 0 0.920838 0.963765 -0.407439 38 1 0 4.312461 0.059442 0.892395 39 1 0 1.950782 2.962271 -1.144239 40 1 0 6.329699 1.276827 0.285359 41 1 0 3.978835 4.179336 -1.768859 42 1 0 6.193998 3.346806 -1.052948 43 1 0 1.303960 1.227284 1.262447 44 1 0 2.372000 -0.978536 1.425817 45 1 0 -7.046152 0.098773 -0.227069 46 1 0 -1.717335 3.580673 1.622442 47 1 0 -1.550133 2.027144 2.465735 48 1 0 2.604297 -4.193208 -1.414066 49 1 0 4.271462 -3.726195 -1.745887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2866178 0.1059674 0.0875446 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2653.9353930649 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1572.74080428 A.U. after 9 cycles Convg = 0.6383D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005837 -0.000013790 -0.000012329 2 6 -0.000060203 0.000060783 0.000158283 3 8 0.000050168 -0.000047672 -0.000039421 4 7 0.000065978 0.000033887 -0.000167157 5 6 -0.000020486 -0.000046525 0.000037447 6 6 0.000035944 0.000005314 -0.000125024 7 8 -0.000009025 0.000008853 0.000070277 8 6 -0.000018152 0.000022497 0.000011972 9 8 -0.000198665 0.000000356 0.000028404 10 1 0.000027396 -0.000020531 0.000045754 11 7 -0.000034070 0.000001119 -0.000043304 12 6 0.000049568 0.000047956 -0.000014356 13 1 0.000015287 0.000012117 0.000054435 14 6 0.000043092 -0.000020682 0.000041647 15 6 0.000009600 -0.000027832 0.000005909 16 8 -0.000020790 0.000019468 0.000002961 17 7 -0.000065888 -0.000155416 -0.000087490 18 6 0.000072283 0.000159186 -0.000030469 19 15 0.000169244 -0.000015334 0.000004890 20 8 -0.000014300 0.000040227 0.000022767 21 8 0.000011226 -0.000023616 -0.000024284 22 6 -0.000040243 0.000009491 0.000039501 23 6 -0.000041056 0.000032171 0.000016201 24 6 0.000041080 -0.000037360 0.000012697 25 6 -0.000007722 0.000019948 -0.000046354 26 6 0.000036823 -0.000009283 -0.000046723 27 6 0.000004387 -0.000027306 0.000035572 28 6 -0.000036924 0.000021680 0.000026530 29 1 -0.000028084 -0.000009017 0.000019336 30 1 0.000007237 0.000000110 -0.000007447 31 1 -0.000012584 -0.000030875 -0.000012094 32 1 0.000008416 -0.000003895 -0.000003180 33 1 -0.000011706 -0.000005608 -0.000000489 34 1 -0.000001274 -0.000014356 0.000005294 35 1 -0.000004520 -0.000024715 -0.000000746 36 1 -0.000007871 0.000002900 0.000000147 37 1 0.000025910 -0.000003809 0.000000051 38 1 -0.000018600 0.000008238 0.000009603 39 1 0.000017135 -0.000017312 0.000005726 40 1 -0.000015001 0.000013074 0.000002400 41 1 0.000013838 -0.000002771 -0.000015108 42 1 0.000001888 0.000007515 -0.000017310 43 1 0.000012589 0.000002254 0.000000142 44 1 0.000004741 0.000011545 0.000039807 45 1 -0.000029476 -0.000029893 0.000027796 46 1 -0.000003149 0.000008037 0.000002909 47 1 -0.000003269 0.000014239 0.000007568 48 1 -0.000009949 0.000001424 -0.000024028 49 1 -0.000016656 0.000023208 -0.000018714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198665 RMS 0.000044728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201101 RMS 0.000026635 Search for a local minimum. Step number 32 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 Trust test= 1.38D+00 RLast= 2.86D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00033 0.00106 0.00202 0.00342 0.00396 Eigenvalues --- 0.00619 0.00675 0.00918 0.01069 0.01375 Eigenvalues --- 0.01486 0.01644 0.01914 0.01969 0.01992 Eigenvalues --- 0.01998 0.02008 0.02045 0.02056 0.02149 Eigenvalues --- 0.02157 0.02444 0.02584 0.03106 0.03448 Eigenvalues --- 0.03728 0.04052 0.04364 0.04642 0.04754 Eigenvalues --- 0.04904 0.05296 0.05425 0.05495 0.05660 Eigenvalues --- 0.05887 0.05988 0.06958 0.07100 0.07290 Eigenvalues --- 0.07386 0.07421 0.07501 0.07720 0.07996 Eigenvalues --- 0.08042 0.09835 0.10129 0.11480 0.12739 Eigenvalues --- 0.13651 0.15014 0.15169 0.15519 0.15786 Eigenvalues --- 0.15899 0.15982 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16030 0.16095 0.16289 Eigenvalues --- 0.16460 0.16655 0.16759 0.16975 0.17447 Eigenvalues --- 0.19192 0.19541 0.20108 0.20785 0.22001 Eigenvalues --- 0.22006 0.22245 0.22382 0.22711 0.23559 Eigenvalues --- 0.23772 0.24341 0.24739 0.24982 0.25343 Eigenvalues --- 0.25581 0.26016 0.26482 0.27392 0.28712 Eigenvalues --- 0.29299 0.29470 0.29536 0.29865 0.30358 Eigenvalues --- 0.31747 0.32650 0.32730 0.33664 0.33826 Eigenvalues --- 0.34814 0.34870 0.34917 0.34996 0.35357 Eigenvalues --- 0.38106 0.39314 0.40161 0.41328 0.41804 Eigenvalues --- 0.42874 0.43758 0.44928 0.45679 0.46468 Eigenvalues --- 0.47046 0.48759 0.50030 0.50040 0.50050 Eigenvalues --- 0.50055 0.50060 0.50065 0.50103 0.50371 Eigenvalues --- 0.50564 0.50919 0.52012 0.53289 0.55468 Eigenvalues --- 0.56223 0.57232 0.59447 0.59715 0.65826 Eigenvalues --- 0.74749 0.84558 0.87871 0.89135 0.91370 Eigenvalues --- 1.361051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.93981650D-07. Quartic linear search produced a step of 0.63004. Iteration 1 RMS(Cart)= 0.00399599 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85957 0.00000 0.00003 0.00000 0.00002 2.85960 R2 2.05192 0.00000 -0.00001 -0.00001 -0.00002 2.05190 R3 2.04597 0.00000 -0.00002 -0.00003 -0.00005 2.04592 R4 2.04344 0.00001 -0.00004 0.00000 -0.00004 2.04340 R5 2.29885 0.00007 0.00006 0.00007 0.00013 2.29898 R6 2.52831 -0.00010 -0.00013 -0.00019 -0.00032 2.52799 R7 2.74998 -0.00007 0.00003 -0.00017 -0.00014 2.74984 R8 1.91019 -0.00003 0.00004 -0.00002 0.00002 1.91022 R9 2.90001 -0.00001 -0.00001 -0.00004 -0.00005 2.89996 R10 2.88916 0.00007 0.00011 -0.00001 0.00011 2.88926 R11 2.05095 -0.00001 0.00001 0.00000 0.00001 2.05096 R12 2.27867 0.00007 0.00002 0.00006 0.00009 2.27876 R13 2.54171 -0.00001 -0.00004 -0.00004 -0.00008 2.54163 R14 2.65391 0.00004 0.00004 0.00005 0.00009 2.65400 R15 2.04335 -0.00001 0.00000 0.00001 0.00001 2.04336 R16 2.04314 -0.00001 -0.00004 -0.00004 -0.00008 2.04306 R17 3.13379 -0.00014 -0.00008 -0.00029 -0.00037 3.13342 R18 2.72328 0.00003 0.00002 0.00000 0.00002 2.72330 R19 1.88760 -0.00006 -0.00006 -0.00006 -0.00012 1.88748 R20 2.04628 0.00000 0.00001 0.00000 0.00002 2.04630 R21 2.04636 -0.00001 0.00007 0.00001 0.00008 2.04644 R22 2.05120 0.00005 -0.00009 0.00002 -0.00007 2.05113 R23 2.86490 0.00001 0.00001 0.00003 0.00005 2.86495 R24 2.04980 -0.00001 -0.00002 -0.00001 -0.00003 2.04977 R25 2.05176 -0.00002 -0.00004 -0.00005 -0.00009 2.05167 R26 2.04279 0.00003 0.00000 0.00003 0.00003 2.04282 R27 2.27641 0.00002 0.00003 0.00002 0.00005 2.27646 R28 2.55022 0.00000 -0.00011 0.00001 -0.00010 2.55012 R29 2.75434 -0.00020 0.00013 -0.00020 -0.00007 2.75427 R30 1.88250 -0.00001 -0.00003 -0.00001 -0.00004 1.88246 R31 3.48576 0.00004 -0.00002 0.00013 0.00011 3.48587 R32 2.89817 -0.00003 -0.00006 -0.00005 -0.00011 2.89806 R33 2.04171 -0.00001 -0.00002 -0.00001 -0.00003 2.04169 R34 2.81842 -0.00004 0.00006 0.00001 0.00007 2.81848 R35 2.78036 -0.00003 -0.00005 -0.00002 -0.00007 2.78029 R36 2.87180 0.00002 0.00001 0.00004 0.00006 2.87186 R37 2.04964 0.00003 -0.00001 0.00003 0.00002 2.04966 R38 2.05136 -0.00001 -0.00002 -0.00002 -0.00004 2.05132 R39 2.62963 -0.00003 0.00000 -0.00005 -0.00006 2.62957 R40 2.63263 0.00003 0.00000 0.00006 0.00006 2.63269 R41 2.62083 0.00003 0.00001 0.00007 0.00008 2.62091 R42 2.02742 0.00002 -0.00001 0.00002 0.00001 2.02743 R43 2.61669 -0.00002 0.00000 -0.00004 -0.00004 2.61665 R44 2.03516 0.00002 -0.00001 0.00002 0.00001 2.03517 R45 2.61660 -0.00003 0.00000 -0.00005 -0.00005 2.61655 R46 2.03411 0.00002 -0.00002 0.00001 -0.00001 2.03410 R47 2.61779 0.00002 0.00000 0.00005 0.00005 2.61784 R48 2.03479 0.00002 -0.00002 0.00001 -0.00001 2.03479 R49 2.03426 0.00002 -0.00002 0.00001 -0.00001 2.03425 A1 1.89397 0.00000 -0.00008 -0.00001 -0.00008 1.89389 A2 1.89432 0.00000 0.00001 -0.00005 -0.00004 1.89428 A3 1.96152 -0.00002 0.00011 0.00004 0.00015 1.96167 A4 1.88166 0.00000 -0.00009 0.00000 -0.00009 1.88157 A5 1.90594 0.00001 0.00015 0.00009 0.00024 1.90618 A6 1.92451 0.00000 -0.00012 -0.00007 -0.00019 1.92432 A7 2.10990 -0.00003 -0.00012 -0.00003 -0.00016 2.10974 A8 2.01135 -0.00002 0.00010 -0.00006 0.00004 2.01139 A9 2.16136 0.00005 0.00002 0.00011 0.00013 2.16149 A10 2.14720 0.00005 0.00029 0.00027 0.00056 2.14776 A11 2.03528 0.00001 0.00017 0.00025 0.00043 2.03571 A12 2.01054 -0.00005 0.00000 -0.00011 -0.00011 2.01043 A13 1.95837 0.00002 0.00020 0.00015 0.00034 1.95872 A14 1.90640 0.00000 0.00005 -0.00038 -0.00033 1.90607 A15 1.89373 -0.00002 0.00001 -0.00011 -0.00010 1.89363 A16 1.92277 -0.00001 -0.00005 0.00004 0.00000 1.92277 A17 1.88033 0.00000 -0.00018 0.00004 -0.00014 1.88019 A18 1.90112 0.00002 -0.00004 0.00027 0.00023 1.90135 A19 2.13424 -0.00003 -0.00010 -0.00009 -0.00019 2.13405 A20 2.00869 0.00005 0.00023 0.00012 0.00035 2.00904 A21 2.13974 -0.00002 -0.00013 -0.00003 -0.00015 2.13959 A22 1.91813 0.00007 0.00015 -0.00012 0.00003 1.91816 A23 1.92412 0.00000 -0.00016 -0.00002 -0.00018 1.92394 A24 1.90428 -0.00004 0.00016 -0.00009 0.00008 1.90436 A25 1.94693 -0.00003 -0.00011 0.00019 0.00007 1.94700 A26 1.89774 -0.00001 -0.00001 0.00004 0.00003 1.89777 A27 1.87148 0.00001 -0.00002 0.00000 -0.00002 1.87146 A28 2.08078 0.00008 -0.00004 0.00013 0.00008 2.08086 A29 2.11325 0.00000 -0.00001 -0.00011 -0.00013 2.11312 A30 2.05564 0.00000 0.00037 0.00016 0.00053 2.05616 A31 2.09737 0.00000 0.00040 0.00004 0.00043 2.09780 A32 1.89496 0.00001 0.00006 -0.00003 0.00003 1.89499 A33 1.93284 0.00003 0.00041 0.00019 0.00060 1.93344 A34 1.95340 0.00000 -0.00025 -0.00006 -0.00031 1.95310 A35 1.89964 -0.00001 -0.00007 -0.00002 -0.00009 1.89955 A36 1.89860 -0.00001 -0.00005 -0.00003 -0.00008 1.89852 A37 1.88353 -0.00001 -0.00011 -0.00006 -0.00016 1.88336 A38 1.95828 0.00001 0.00015 0.00003 0.00018 1.95846 A39 1.89313 -0.00001 -0.00003 -0.00001 -0.00004 1.89309 A40 1.90545 -0.00002 -0.00007 -0.00006 -0.00014 1.90531 A41 1.88980 0.00001 0.00005 0.00006 0.00012 1.88992 A42 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A43 1.90062 0.00001 -0.00011 -0.00001 -0.00012 1.90049 A44 2.11378 -0.00002 -0.00009 -0.00007 -0.00016 2.11362 A45 1.99968 0.00000 0.00010 0.00004 0.00014 1.99981 A46 2.16973 0.00002 -0.00001 0.00003 0.00002 2.16975 A47 2.14875 0.00002 0.00013 0.00002 0.00015 2.14891 A48 2.03392 0.00000 0.00031 -0.00009 0.00022 2.03414 A49 1.99781 -0.00002 0.00005 -0.00009 -0.00005 1.99777 A50 1.89654 0.00000 0.00002 0.00001 0.00002 1.89656 A51 1.96395 0.00000 -0.00014 -0.00002 -0.00016 1.96379 A52 1.86650 0.00000 -0.00007 -0.00002 -0.00009 1.86640 A53 1.95967 -0.00001 -0.00006 -0.00004 -0.00010 1.95957 A54 1.84673 -0.00001 0.00024 -0.00007 0.00018 1.84690 A55 1.92447 0.00002 0.00004 0.00014 0.00018 1.92464 A56 1.67965 0.00004 -0.00004 0.00019 0.00015 1.67980 A57 1.86612 0.00002 -0.00007 -0.00007 -0.00013 1.86599 A58 1.90536 -0.00003 0.00020 -0.00019 0.00001 1.90537 A59 1.91119 -0.00002 -0.00011 0.00013 0.00002 1.91121 A60 1.92151 0.00001 0.00009 0.00009 0.00018 1.92169 A61 2.12629 -0.00001 -0.00007 -0.00010 -0.00017 2.12612 A62 2.04923 0.00004 -0.00002 0.00012 0.00010 2.04933 A63 1.89545 -0.00001 -0.00002 -0.00004 -0.00006 1.89539 A64 1.86793 -0.00001 0.00003 0.00005 0.00008 1.86801 A65 1.89158 -0.00001 0.00002 -0.00005 -0.00003 1.89155 A66 1.89951 -0.00001 -0.00003 -0.00006 -0.00009 1.89942 A67 1.85044 0.00000 0.00002 -0.00003 -0.00002 1.85043 A68 2.15290 0.00003 0.00006 0.00009 0.00015 2.15305 A69 2.07307 -0.00002 -0.00006 -0.00007 -0.00013 2.07294 A70 2.05633 -0.00001 0.00000 -0.00002 -0.00002 2.05631 A71 2.10807 0.00000 -0.00001 0.00000 -0.00001 2.10806 A72 2.09791 0.00001 0.00004 0.00004 0.00007 2.09798 A73 2.07675 -0.00001 -0.00002 -0.00003 -0.00006 2.07669 A74 2.12098 0.00001 0.00001 0.00002 0.00003 2.12101 A75 2.07985 -0.00001 0.00000 -0.00003 -0.00003 2.07982 A76 2.08235 0.00000 -0.00001 0.00001 0.00000 2.08235 A77 2.10724 0.00001 0.00001 0.00002 0.00004 2.10728 A78 2.08148 -0.00001 -0.00001 -0.00004 -0.00005 2.08142 A79 2.09445 0.00000 0.00000 0.00001 0.00001 2.09447 A80 2.09523 0.00000 0.00000 0.00000 0.00000 2.09522 A81 2.09012 0.00000 -0.00001 0.00001 0.00000 2.09013 A82 2.09783 0.00000 0.00001 -0.00001 0.00000 2.09783 A83 2.07849 -0.00001 -0.00001 -0.00002 -0.00003 2.07845 A84 2.10247 0.00001 0.00000 0.00003 0.00003 2.10251 A85 2.10221 0.00000 0.00001 -0.00001 0.00000 2.10220 D1 1.32879 0.00000 -0.00295 -0.00135 -0.00430 1.32449 D2 -1.77763 -0.00001 -0.00306 -0.00160 -0.00466 -1.78229 D3 -0.71162 -0.00001 -0.00281 -0.00132 -0.00413 -0.71574 D4 2.46515 -0.00001 -0.00291 -0.00157 -0.00448 2.46067 D5 -2.84482 0.00000 -0.00273 -0.00123 -0.00396 -2.84878 D6 0.33195 0.00000 -0.00284 -0.00147 -0.00432 0.32763 D7 -2.93329 0.00001 -0.00041 0.00023 -0.00017 -2.93346 D8 -0.25715 0.00002 0.00073 0.00119 0.00192 -0.25523 D9 0.24465 0.00001 -0.00051 -0.00002 -0.00053 0.24411 D10 2.92078 0.00002 0.00062 0.00094 0.00156 2.92234 D11 -1.49076 0.00001 0.00051 0.00028 0.00080 -1.48996 D12 2.65503 0.00002 0.00040 0.00039 0.00080 2.65583 D13 0.58476 0.00001 0.00042 0.00035 0.00077 0.58553 D14 2.11030 -0.00001 -0.00064 -0.00075 -0.00140 2.10890 D15 -0.02709 0.00000 -0.00075 -0.00064 -0.00140 -0.02849 D16 -2.09736 -0.00002 -0.00074 -0.00069 -0.00143 -2.09879 D17 -2.04244 0.00000 -0.00277 -0.00102 -0.00378 -2.04623 D18 1.13278 -0.00002 -0.00267 -0.00119 -0.00386 1.12892 D19 0.08564 0.00000 -0.00260 -0.00137 -0.00397 0.08168 D20 -3.02232 -0.00001 -0.00251 -0.00154 -0.00404 -3.02636 D21 2.15736 0.00002 -0.00278 -0.00099 -0.00377 2.15359 D22 -0.95060 0.00000 -0.00269 -0.00116 -0.00385 -0.95445 D23 -1.03272 0.00001 0.00014 0.00060 0.00074 -1.03198 D24 1.12030 0.00003 -0.00001 0.00074 0.00073 1.12103 D25 -3.11202 0.00001 -0.00003 0.00068 0.00065 -3.11137 D26 3.09188 0.00000 -0.00011 0.00064 0.00053 3.09241 D27 -1.03829 0.00001 -0.00026 0.00078 0.00052 -1.03777 D28 1.01258 0.00000 -0.00028 0.00072 0.00044 1.01301 D29 1.03293 -0.00001 0.00015 0.00041 0.00057 1.03350 D30 -3.09723 0.00001 0.00000 0.00055 0.00055 -3.09668 D31 -1.04637 -0.00001 -0.00002 0.00049 0.00047 -1.04590 D32 -3.07555 0.00002 -0.00158 0.00032 -0.00126 -3.07681 D33 -0.13030 0.00002 0.00272 0.00085 0.00357 -0.12673 D34 0.09979 0.00000 -0.00149 0.00015 -0.00134 0.09845 D35 3.04503 0.00000 0.00282 0.00068 0.00350 3.04853 D36 1.92267 0.00006 -0.00002 0.00074 0.00072 1.92339 D37 -0.21693 0.00003 0.00015 0.00073 0.00088 -0.21605 D38 -2.27721 0.00005 0.00026 0.00059 0.00085 -2.27636 D39 -3.10581 0.00002 0.00160 0.00006 0.00166 -3.10415 D40 -1.14057 0.00002 0.00144 0.00026 0.00170 -1.13887 D41 1.19081 0.00000 0.00146 -0.00007 0.00139 1.19219 D42 -3.08416 -0.00001 -0.00221 -0.00216 -0.00437 -3.08853 D43 -0.99948 0.00000 -0.00201 -0.00210 -0.00410 -1.00358 D44 1.10307 0.00000 -0.00203 -0.00208 -0.00410 1.09897 D45 0.25843 -0.00001 -0.00661 -0.00272 -0.00933 0.24910 D46 2.34312 0.00000 -0.00641 -0.00265 -0.00906 2.33406 D47 -1.83752 0.00000 -0.00643 -0.00263 -0.00906 -1.84658 D48 -2.51956 0.00000 -0.00258 -0.00079 -0.00336 -2.52292 D49 0.62011 0.00000 -0.00231 -0.00090 -0.00320 0.61691 D50 1.67680 -0.00001 -0.00271 -0.00088 -0.00359 1.67321 D51 -1.46672 -0.00001 -0.00244 -0.00098 -0.00343 -1.47014 D52 -0.39197 0.00000 -0.00253 -0.00082 -0.00334 -0.39531 D53 2.74770 -0.00001 -0.00226 -0.00092 -0.00318 2.74452 D54 2.81945 0.00000 0.00040 -0.00010 0.00029 2.81975 D55 0.17617 0.00001 -0.00072 0.00031 -0.00042 0.17575 D56 -0.32414 -0.00001 0.00068 -0.00021 0.00046 -0.32367 D57 -2.96742 0.00001 -0.00044 0.00020 -0.00025 -2.96767 D58 -1.91102 0.00000 0.00033 0.00003 0.00036 -1.91066 D59 2.19079 0.00001 0.00049 0.00010 0.00059 2.19138 D60 0.07512 -0.00001 0.00058 -0.00005 0.00053 0.07565 D61 0.74153 -0.00001 0.00150 -0.00037 0.00113 0.74266 D62 -1.43984 0.00000 0.00166 -0.00030 0.00136 -1.43849 D63 2.72767 -0.00002 0.00175 -0.00045 0.00130 2.72897 D64 -1.03091 0.00003 0.00061 0.00058 0.00119 -1.02972 D65 -2.95854 -0.00002 0.00072 0.00054 0.00126 -2.95728 D66 0.94238 0.00001 0.00083 0.00048 0.00132 0.94369 D67 1.15298 0.00002 0.00040 0.00053 0.00093 1.15390 D68 -0.77466 -0.00002 0.00051 0.00049 0.00100 -0.77366 D69 3.12626 0.00000 0.00062 0.00043 0.00106 3.12732 D70 -3.03000 0.00003 0.00056 0.00063 0.00119 -3.02880 D71 1.32555 -0.00001 0.00068 0.00059 0.00127 1.32682 D72 -1.05672 0.00001 0.00079 0.00054 0.00133 -1.05539 D73 -1.00388 0.00000 -0.00013 -0.00041 -0.00054 -1.00441 D74 1.14846 0.00000 -0.00014 -0.00041 -0.00055 1.14792 D75 3.13912 -0.00001 -0.00011 -0.00044 -0.00055 3.13856 D76 3.13291 0.00000 0.00000 -0.00037 -0.00037 3.13254 D77 -0.99793 0.00000 -0.00001 -0.00037 -0.00038 -0.99831 D78 0.99272 0.00000 0.00002 -0.00040 -0.00039 0.99233 D79 1.07834 0.00000 -0.00029 -0.00035 -0.00064 1.07770 D80 -3.05250 0.00000 -0.00030 -0.00036 -0.00065 -3.05316 D81 -1.06185 0.00000 -0.00027 -0.00039 -0.00066 -1.06251 D82 -0.51513 0.00000 0.00121 0.00100 0.00221 -0.51291 D83 2.67271 0.00000 0.00119 0.00100 0.00219 2.67490 D84 -2.66943 0.00000 0.00124 0.00100 0.00224 -2.66719 D85 0.51840 0.00000 0.00122 0.00100 0.00222 0.52062 D86 1.60881 0.00001 0.00122 0.00110 0.00232 1.61113 D87 -1.48654 0.00001 0.00121 0.00110 0.00230 -1.48424 D88 -3.09056 0.00000 -0.00005 0.00008 0.00003 -3.09053 D89 0.08381 0.00000 -0.00005 -0.00003 -0.00008 0.08373 D90 0.00521 0.00000 -0.00004 0.00009 0.00005 0.00526 D91 -3.10361 0.00000 -0.00003 -0.00003 -0.00006 -3.10367 D92 3.08907 0.00000 0.00002 0.00001 0.00003 3.08910 D93 -0.05136 0.00000 0.00000 -0.00002 -0.00002 -0.05138 D94 -0.00885 0.00000 0.00000 0.00000 0.00000 -0.00885 D95 3.13390 0.00000 -0.00001 -0.00003 -0.00004 3.13386 D96 0.00200 0.00000 0.00004 -0.00010 -0.00005 0.00195 D97 -3.13348 0.00000 0.00001 -0.00006 -0.00005 -3.13353 D98 3.11121 0.00000 0.00004 0.00002 0.00005 3.11126 D99 -0.02427 0.00000 0.00001 0.00005 0.00006 -0.02421 D100 0.00525 0.00000 0.00004 -0.00008 -0.00004 0.00521 D101 -3.14081 0.00000 -0.00002 0.00001 -0.00001 -3.14081 D102 -3.13750 0.00000 0.00005 -0.00005 0.00000 -3.13750 D103 -0.00037 0.00000 -0.00001 0.00004 0.00003 -0.00034 D104 -0.00575 0.00000 0.00000 0.00002 0.00001 -0.00574 D105 -3.14042 0.00000 -0.00001 0.00002 0.00001 -3.14042 D106 3.12968 0.00000 0.00003 -0.00002 0.00001 3.12969 D107 -0.00499 0.00000 0.00002 -0.00002 0.00000 -0.00499 D108 0.00217 0.00000 -0.00004 0.00007 0.00004 0.00221 D109 3.13684 0.00000 -0.00003 0.00007 0.00004 3.13689 D110 -3.13494 0.00000 0.00002 -0.00002 0.00000 -3.13494 D111 -0.00027 0.00000 0.00003 -0.00002 0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.021363 0.001800 NO RMS Displacement 0.003997 0.001200 NO Predicted change in Energy=-5.326067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549697 -3.557051 -1.613445 2 6 0 0.666661 -3.142261 -0.814510 3 8 0 1.786498 -3.449435 -1.177346 4 7 0 0.407037 -2.467524 0.311060 5 6 0 1.432565 -1.772346 1.074270 6 6 0 2.152996 -2.702130 2.059892 7 8 0 2.109367 -2.533706 3.253142 8 6 0 0.795293 -0.601851 1.823577 9 8 0 0.192831 0.279073 0.910637 10 1 0 -0.528890 -2.099550 0.413231 11 7 0 2.867169 -3.691135 1.493518 12 6 0 3.530022 -4.685329 2.299122 13 1 0 2.788616 -3.815825 0.505637 14 6 0 -0.588594 4.955122 0.930769 15 6 0 -1.429559 3.974662 0.137088 16 8 0 -2.549720 4.252662 -0.208077 17 7 0 -0.818159 2.802947 -0.135543 18 6 0 -1.541175 1.599539 -0.527152 19 15 0 -1.461098 0.385292 0.859176 20 8 0 -1.966552 -0.937888 0.392039 21 8 0 -1.944338 1.005131 2.102919 22 6 0 -1.028710 1.009780 -1.846793 23 6 0 -1.054074 1.908918 -3.071727 24 6 0 -1.983081 2.928883 -3.253154 25 6 0 -0.138287 1.674063 -4.094991 26 6 0 -1.995090 3.678804 -4.419790 27 6 0 -0.150556 2.418396 -5.262524 28 6 0 -1.083995 3.427903 -5.431777 29 1 0 0.045096 2.632016 0.331255 30 1 0 -0.738210 -4.610922 -1.432266 31 1 0 2.174058 -1.385848 0.382366 32 1 0 0.084201 -0.966741 2.551873 33 1 0 1.563561 -0.068222 2.365677 34 1 0 4.084621 -5.345995 1.644509 35 1 0 4.219720 -4.220420 2.992602 36 1 0 0.461705 4.903645 0.664733 37 1 0 -0.011988 0.662281 -1.698659 38 1 0 -2.683417 3.165683 -2.475655 39 1 0 0.595018 0.894600 -3.974363 40 1 0 -2.719740 4.466916 -4.531124 41 1 0 0.570206 2.212080 -6.035412 42 1 0 -1.096578 4.013401 -6.335017 43 1 0 -1.621559 0.123543 -2.050391 44 1 0 -2.582211 1.873638 -0.618851 45 1 0 2.824614 -5.275716 2.875276 46 1 0 -0.327426 -3.436684 -2.666180 47 1 0 -1.430030 -2.987461 -1.349188 48 1 0 -0.684964 4.715832 1.985371 49 1 0 -0.959159 5.956832 0.763893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513233 0.000000 3 O 2.378985 1.216569 0.000000 4 N 2.409590 1.337753 2.254421 0.000000 5 C 3.786601 2.455762 2.829783 1.455153 0.000000 6 C 4.639918 3.265745 3.342528 2.482302 1.534590 7 O 5.639283 4.358616 4.535639 3.399728 2.405246 8 C 4.728142 3.664660 4.254029 2.432938 1.528933 9 O 4.651686 3.860852 4.560835 2.819428 2.402507 10 H 2.496429 2.005975 3.116592 1.010842 2.095552 11 N 4.620191 3.235814 2.891329 2.991268 2.432202 12 C 5.764139 4.502733 4.080826 4.315563 3.792764 13 H 3.962550 2.588276 1.992716 2.743665 2.517543 14 C 8.884348 8.377905 8.984531 7.514719 7.025988 15 C 7.782366 7.479991 8.196827 6.701128 6.488310 16 O 8.183323 8.086888 8.891826 7.360219 7.335103 17 N 6.534970 6.165321 6.852873 5.429403 5.240488 18 C 5.362228 5.238491 6.081800 4.586843 4.772556 19 P 4.742001 4.446596 5.422124 3.453827 3.615931 20 O 3.590190 3.639895 4.780818 2.824937 3.565916 21 O 6.047305 5.703470 6.672513 4.560599 4.491767 22 C 4.597809 4.602101 5.315840 4.336974 4.725538 23 C 5.679596 5.793994 6.353698 5.721131 6.076543 24 C 6.841826 7.058818 7.694260 6.894744 7.245329 25 C 5.804471 5.882727 6.202232 6.071524 6.408321 26 C 7.894449 8.161488 8.696300 8.119637 8.464547 27 C 7.012921 7.167536 7.407583 7.432897 7.760384 28 C 7.978391 8.218942 8.581240 8.364174 8.700823 29 H 6.514614 5.919578 6.503261 5.112409 4.677131 30 H 1.085821 2.124206 2.790733 2.990808 4.364917 31 H 4.014502 2.605714 2.615587 2.073035 1.085323 32 H 4.945847 4.050270 4.792563 2.716214 2.156478 33 H 5.698350 4.513063 4.902582 3.363874 2.142179 34 H 5.940663 4.752438 4.103800 4.856779 4.486595 35 H 6.663562 5.317966 4.889116 4.979947 4.176278 36 H 8.820227 8.183323 8.655765 7.379852 6.758635 37 H 4.254310 3.964445 4.518022 3.743024 3.962736 38 H 7.105725 7.332979 8.088605 7.003550 7.343528 39 H 5.167350 5.126992 5.302223 5.450143 5.770857 40 H 8.809426 9.120335 9.706833 9.017202 9.358979 41 H 7.354648 7.479043 7.558632 7.886890 8.195542 42 H 8.938907 9.208067 9.518803 9.403913 9.734935 43 H 3.858314 4.174785 5.014302 4.050343 4.762938 44 H 5.883258 5.979356 6.908881 5.352199 5.681399 45 H 5.872682 4.777333 4.564727 4.506199 4.177921 46 H 1.082656 2.122163 2.585626 3.216002 4.456294 47 H 1.081320 2.169322 3.254075 2.530133 3.942601 48 H 9.022769 8.450790 9.098488 7.456298 6.885528 49 H 9.814956 9.377001 9.989239 8.546422 8.096720 6 7 8 9 10 6 C 0.000000 7 O 1.205867 0.000000 8 C 2.512046 2.739071 0.000000 9 O 3.748414 4.131847 1.404439 0.000000 10 H 3.204232 3.900510 2.446556 2.534984 0.000000 11 N 1.344974 2.238344 3.734339 4.822280 3.902996 12 C 2.426213 2.749163 4.937578 6.140849 5.168907 13 H 2.014953 3.107087 4.004988 4.865215 3.736306 14 C 8.211257 8.291861 5.795878 4.740935 7.073883 15 C 7.817380 8.036954 5.360847 4.109489 6.146829 16 O 8.696456 8.929833 6.235626 4.956059 6.694803 17 N 6.629749 6.966595 4.246649 2.913165 4.941589 18 C 6.232499 6.685865 3.978835 2.611062 3.948709 19 P 4.902608 5.196137 2.644961 1.658135 2.691156 20 O 4.781732 5.229308 3.128899 2.532365 1.848454 21 O 5.525738 5.502627 3.188417 2.552683 3.807570 22 C 6.258092 6.957956 4.404084 3.103146 3.876269 23 C 7.607929 8.351541 5.804147 4.479999 5.337469 24 C 8.777465 9.429734 6.779280 5.393815 6.390790 25 C 7.891997 8.760840 6.409431 5.206913 5.892096 26 C 9.995459 10.691853 8.067830 6.690188 7.674452 27 C 9.227346 10.106786 7.760757 6.542364 7.264240 28 C 10.206886 11.007550 8.509454 7.195250 8.063809 29 H 5.990371 6.283575 3.639742 2.427725 4.766960 30 H 4.919118 5.863153 5.387467 5.501644 3.123566 31 H 2.132401 3.092429 2.143067 2.641268 2.795756 32 H 2.744728 2.654892 1.081301 2.063374 2.496583 33 H 2.716323 2.676585 1.081142 2.028954 3.509514 34 H 3.300567 3.794509 5.775694 6.879388 5.774074 35 H 2.728828 2.714126 5.117359 6.387163 5.805217 36 H 7.915475 8.045423 5.636017 4.638903 7.077378 37 H 5.489364 6.263769 3.828300 2.645226 3.514965 38 H 8.853999 9.395367 6.691721 5.298329 6.380465 39 H 7.195554 8.141459 5.991292 4.940025 5.429465 40 H 10.889457 11.529257 8.856076 7.458811 8.506760 41 H 9.601491 10.543658 8.350604 7.219870 7.834741 42 H 11.230876 12.044728 9.562551 8.252713 9.123009 43 H 6.255087 7.007727 4.623310 3.476188 3.493638 44 H 7.108833 7.511851 4.847787 3.547229 4.589940 45 H 2.781954 2.858843 5.202810 6.453044 5.234088 46 H 5.387747 6.464650 5.427218 5.183738 3.363226 47 H 4.953919 5.823630 4.550784 4.290773 2.169461 48 H 7.942652 7.872186 5.522236 4.648699 6.996100 49 H 9.292080 9.364905 6.871488 5.795305 8.075481 11 12 13 14 15 11 N 0.000000 12 C 1.441108 0.000000 13 H 0.998812 2.126572 0.000000 14 C 9.328277 10.572308 9.408284 0.000000 15 C 8.891919 10.211135 8.866821 1.516066 0.000000 16 O 9.764325 11.096711 9.700913 2.374119 1.204651 17 N 7.642551 8.994918 7.564924 2.412796 1.349465 18 C 7.176896 8.555959 7.009987 3.780593 2.468781 19 P 5.979427 7.259196 5.986188 4.652928 3.661417 20 O 5.670846 6.920449 5.559411 6.075900 4.948384 21 O 6.751066 7.898636 6.942174 4.337558 3.598277 22 C 6.959465 8.390764 6.587289 4.845027 3.589845 23 C 8.220597 9.661473 7.767657 5.051337 3.834681 24 C 9.480531 10.917797 9.076822 4.853396 3.590791 25 C 8.309606 9.735658 7.737662 6.018837 4.987047 26 C 10.626607 12.067699 10.164307 5.677650 4.601358 27 C 9.595683 11.008545 8.987543 6.706992 5.763127 28 C 10.688878 12.119426 10.135167 6.561998 5.606302 29 H 7.021196 8.340309 7.009420 2.481492 2.003748 30 H 4.733390 5.669797 4.101970 9.854721 8.755175 31 H 2.651304 4.049588 2.509515 6.938365 6.463845 32 H 4.035759 5.075969 4.429246 6.176496 5.704395 33 H 3.947855 5.018872 4.359476 5.650197 5.501844 34 H 2.059987 1.082856 2.306096 11.334080 10.934036 35 H 2.087293 1.082930 2.897715 10.562274 10.355080 36 H 8.963448 10.199717 9.026017 1.084690 2.172165 37 H 6.118151 7.558109 5.723263 5.067036 4.043680 38 H 9.673639 11.092507 9.358029 4.381108 3.008826 39 H 7.489283 8.894182 6.860785 6.476813 5.521750 40 H 11.578587 13.018271 11.149652 5.883232 4.868171 41 H 9.839145 11.216025 9.167459 7.575935 6.723505 42 H 11.677205 13.100446 11.098921 7.344150 6.480781 43 H 6.874572 8.281443 6.442169 5.770485 4.433175 44 H 8.069978 9.428362 7.904445 3.983890 2.512837 45 H 2.102846 1.085409 2.783481 10.959067 10.543489 46 H 5.251026 6.410402 4.462499 9.133930 8.000066 47 H 5.200198 6.387100 4.682258 8.306073 7.119000 48 H 9.139839 10.307588 9.329766 1.085694 2.126007 49 H 10.404634 11.651835 10.469830 1.081013 2.131469 16 17 18 19 20 16 O 0.000000 17 N 2.259478 0.000000 18 C 2.856227 1.457497 0.000000 19 P 4.157003 2.692190 1.844644 0.000000 20 O 5.257569 3.948543 2.732104 1.491478 0.000000 21 O 4.031582 3.084012 2.726377 1.471265 2.589001 22 C 3.938927 2.487600 1.533587 2.810553 3.112125 23 C 3.991313 3.078330 2.609185 4.235457 4.575434 24 C 3.368377 3.330525 3.064886 4.863494 5.314097 25 C 5.250931 4.172988 3.834465 5.287204 5.504387 26 C 4.286660 4.528472 4.436442 6.244985 6.668460 27 C 5.887950 5.184545 5.002809 6.582267 6.821772 28 C 5.487770 5.339600 5.254263 6.998269 7.331840 29 H 3.106516 0.996156 2.078251 2.755919 4.098126 30 H 9.129257 7.526841 6.327228 5.543954 4.281133 31 H 7.379397 5.173741 4.852084 4.071688 4.164783 32 H 6.465063 4.716673 4.325278 2.661046 2.978473 33 H 6.497179 4.491359 4.559525 3.409366 4.136818 34 H 11.814431 9.675282 9.198159 8.013700 7.590572 35 H 11.307643 9.192019 8.913389 7.618122 7.470470 36 H 3.202227 2.586779 4.043418 4.914315 6.332006 37 H 4.642495 2.770504 2.142264 2.952822 3.279006 38 H 2.518195 3.014446 2.748488 4.510624 5.057357 39 H 5.945659 4.513911 4.116251 5.277319 5.383783 40 H 4.331691 5.070102 5.063859 6.877439 7.349608 41 H 6.917784 6.089756 5.930773 7.416110 7.594048 42 H 6.301449 6.322673 6.305211 8.065510 8.397940 43 H 4.615758 3.389881 2.122566 2.925720 2.685353 44 H 2.414445 2.051604 1.080415 2.378368 3.050510 45 H 11.365761 9.359467 8.826424 7.380989 6.923763 46 H 8.372987 6.751143 5.604657 5.321734 4.275912 47 H 7.414527 5.947784 4.661402 4.031538 2.742349 48 H 2.916001 2.859222 4.093549 4.541395 6.012131 49 H 2.525630 3.282660 4.581652 5.594915 6.977841 21 22 23 24 25 21 O 0.000000 22 C 4.054457 0.000000 23 C 5.327885 1.519723 0.000000 24 C 5.691207 2.563520 1.391509 0.000000 25 C 6.490253 2.507692 1.393159 2.384644 0.000000 26 C 7.049598 3.831174 2.415632 1.386926 2.751763 27 C 7.711338 3.797707 2.423944 2.767005 1.384672 28 C 7.961260 4.324637 2.806786 2.409103 2.399441 29 H 3.121442 2.920377 3.648470 4.129118 4.532434 30 H 6.744801 5.643449 6.730225 7.855826 6.852084 31 H 5.063425 4.578855 5.762559 7.008261 5.895483 32 H 2.864404 4.949088 6.417941 7.290259 7.155707 33 H 3.677837 5.062298 6.350312 7.289209 6.904497 34 H 8.768996 8.873061 10.063937 11.370036 10.002801 35 H 8.129793 8.849902 10.107314 11.340051 10.196624 36 H 4.801649 4.867369 5.022659 5.022599 5.783179 37 H 4.278261 1.084631 2.127291 3.382181 2.604239 38 H 5.116401 2.789523 2.142316 1.072870 3.365244 39 H 6.587405 2.678864 2.136141 3.362297 1.076963 40 H 7.523014 4.692228 3.383435 2.131061 3.828073 41 H 8.603028 4.641831 3.393173 3.843701 2.134633 42 H 8.998175 5.400972 3.883261 3.385254 3.377653 43 H 4.258094 1.085512 2.133713 3.073641 2.963882 44 H 2.927323 2.160430 2.890164 2.900353 4.253956 45 H 7.923918 8.755199 10.100992 11.313136 10.279243 46 H 6.714793 4.575395 5.409986 6.603498 5.310086 47 H 5.303051 4.048036 5.204134 6.239718 5.562179 48 H 3.920349 5.342140 5.795623 5.685107 6.820705 49 H 5.223304 5.594090 5.577328 5.133571 6.528759 26 27 28 29 30 26 C 0.000000 27 C 2.387705 0.000000 28 C 1.384617 1.385302 0.000000 29 H 5.275467 5.601275 5.926282 0.000000 30 H 8.900820 8.026676 8.985453 7.495581 0.000000 31 H 8.129772 7.193114 8.221397 4.547343 4.709066 32 H 8.631838 8.519335 9.187832 4.228916 5.461665 33 H 8.529171 8.204323 8.946102 3.706197 6.352845 34 H 12.457351 11.221835 12.400391 9.038311 5.767718 35 H 12.488601 11.459507 12.553741 8.453765 6.656803 36 H 5.778274 6.456292 6.460219 2.333467 9.816526 37 H 4.520692 3.975459 4.768022 2.829075 5.329637 38 H 2.125264 3.839331 3.371286 3.950738 8.083816 39 H 3.828688 2.130069 3.370573 4.675401 6.208907 40 H 1.076398 3.366317 2.136910 5.886757 9.794719 41 H 3.367826 1.076763 2.139855 6.402073 8.333923 42 H 2.141815 2.142251 1.076479 6.902957 9.926950 43 H 4.288759 4.212838 4.758313 3.839585 4.855671 44 H 4.248584 5.270048 5.274907 2.894923 6.790546 45 H 12.515229 11.587700 12.650587 8.759566 5.629439 46 H 7.515745 6.407359 7.439320 6.778829 1.752177 47 H 7.361180 6.795185 7.612106 6.048009 1.766676 48 H 6.619513 7.622060 7.538705 2.758872 9.933349 49 H 5.756139 7.035060 6.693085 3.500015 10.795803 31 32 33 34 35 31 H 0.000000 32 H 3.041368 0.000000 33 H 2.458123 1.740836 0.000000 34 H 4.574496 6.000378 5.893277 0.000000 35 H 4.362667 5.280454 4.968799 1.761399 0.000000 36 H 6.524539 6.177802 5.369056 10.915155 10.138551 37 H 3.647505 4.553019 4.419821 8.003646 7.984739 38 H 7.244293 7.071964 7.206487 11.628875 11.493897 39 H 5.164775 6.805680 6.485462 9.093628 9.372326 40 H 9.074497 9.357113 9.299463 13.443623 13.425065 41 H 7.530293 9.169655 8.761555 11.333879 11.670521 42 H 9.218035 10.255382 9.971863 13.346008 13.530089 43 H 4.754290 5.027839 5.448249 8.725171 8.855639 44 H 5.852246 5.023047 5.464948 10.084272 9.820714 45 H 4.665715 5.116807 5.382187 1.762766 1.753208 46 H 4.444883 5.787758 6.343655 6.457063 7.301548 47 H 4.307307 4.646987 5.593189 6.703453 7.231253 48 H 6.926336 5.762306 5.299780 11.140264 10.243390 49 H 7.992344 7.226433 6.725408 12.408428 11.634621 36 37 38 39 40 36 H 0.000000 37 H 4.878440 0.000000 38 H 4.772247 3.742630 0.000000 39 H 6.132815 2.366698 4.260525 0.000000 40 H 6.108131 5.461688 2.432998 4.905002 0.000000 41 H 7.221374 4.642010 4.916024 2.446282 4.262735 42 H 7.226152 5.822556 4.258093 4.261584 2.468676 43 H 5.878882 1.733399 3.250078 3.034701 5.121028 44 H 4.482628 3.039641 2.264363 4.723638 4.695730 45 H 10.681256 8.014175 11.411752 9.484801 13.435532 46 H 9.015476 4.223401 7.012720 4.617604 8.465700 47 H 8.360866 3.931105 6.379740 5.105169 8.207058 48 H 1.759036 5.518718 5.128112 7.194345 6.831324 49 H 1.771409 5.915536 4.610667 7.105823 5.775526 41 42 43 44 45 41 H 0.000000 42 H 2.472385 0.000000 43 H 5.004619 5.810733 0.000000 44 H 6.276257 6.281738 2.456622 0.000000 45 H 11.855371 13.656241 8.554686 9.620600 0.000000 46 H 6.638223 8.340007 3.837863 6.121694 6.635144 47 H 7.279894 8.601263 3.194795 5.048881 6.417492 48 H 8.495716 8.360125 6.184957 4.296462 10.627328 49 H 7.911553 7.361408 6.510470 4.606381 12.039311 46 47 48 49 46 H 0.000000 47 H 1.775389 0.000000 48 H 9.392991 8.427047 0.000000 49 H 10.020111 9.202565 1.762746 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216493 2.670277 1.905995 2 6 0 -2.754689 2.000261 0.660484 3 8 0 -3.265884 2.654162 -0.228973 4 7 0 -2.660346 0.665937 0.644353 5 6 0 -2.886010 -0.131359 -0.551835 6 6 0 -4.371291 -0.454906 -0.762133 7 8 0 -4.791878 -1.584998 -0.751362 8 6 0 -2.073585 -1.423041 -0.456134 9 8 0 -0.708067 -1.120613 -0.328282 10 1 0 -2.049826 0.246419 1.332155 11 7 0 -5.159238 0.609085 -0.998812 12 6 0 -6.586234 0.461996 -1.136068 13 1 0 -4.754046 1.517765 -0.910802 14 6 0 3.258704 -3.357814 -1.645904 15 6 0 3.202096 -2.374069 -0.493733 16 8 0 4.028713 -2.393582 0.382342 17 7 0 2.171284 -1.504847 -0.547899 18 6 0 1.701077 -0.753886 0.609365 19 15 0 0.055010 -1.416208 1.113852 20 8 0 -0.559231 -0.507044 2.124116 21 8 0 0.138444 -2.869514 1.327302 22 6 0 1.665905 0.757841 0.353761 23 6 0 2.966110 1.428431 -0.057742 24 6 0 4.220620 0.968936 0.331317 25 6 0 2.907906 2.593644 -0.819176 26 6 0 5.370676 1.657126 -0.025517 27 6 0 4.054111 3.285062 -1.173393 28 6 0 5.296362 2.818749 -0.775366 29 1 0 1.472306 -1.685335 -1.234325 30 1 0 -3.054767 2.946768 2.538337 31 1 0 -2.546190 0.435563 -1.412676 32 1 0 -2.425886 -2.026127 0.369325 33 1 0 -2.218406 -2.000014 -1.358905 34 1 0 -7.011345 1.429012 -1.374269 35 1 0 -6.826124 -0.231216 -1.932716 36 1 0 2.929331 -2.915007 -2.579707 37 1 0 0.919877 0.962874 -0.406389 38 1 0 4.312384 0.056816 0.888690 39 1 0 1.948558 2.964753 -1.138204 40 1 0 6.328939 1.275547 0.282319 41 1 0 3.975957 4.183195 -1.762179 42 1 0 6.191901 3.348804 -1.050791 43 1 0 1.303046 1.225728 1.263570 44 1 0 2.372223 -0.980107 1.425259 45 1 0 -7.044946 0.093811 -0.223854 46 1 0 -1.707328 3.580217 1.614608 47 1 0 -1.547311 2.028631 2.462536 48 1 0 2.605516 -4.194128 -1.416435 49 1 0 4.270722 -3.722858 -1.751495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2865382 0.1060376 0.0875610 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.0930261481 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.74080495 A.U. after 9 cycles Convg = 0.6862D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009465 -0.000034770 0.000026260 2 6 -0.000019518 0.000033571 0.000049318 3 8 0.000009314 -0.000022056 -0.000001265 4 7 0.000006875 0.000038630 -0.000080845 5 6 -0.000031966 -0.000044857 0.000004498 6 6 0.000056199 -0.000003622 -0.000072648 7 8 -0.000010489 -0.000007872 0.000029479 8 6 0.000006367 0.000041294 0.000000089 9 8 -0.000065905 -0.000019200 0.000015710 10 1 0.000023095 -0.000027182 0.000018048 11 7 -0.000026486 0.000041560 0.000055682 12 6 0.000049828 0.000000034 -0.000028672 13 1 -0.000005563 -0.000000865 0.000008276 14 6 0.000030562 -0.000011658 -0.000014007 15 6 -0.000011597 -0.000014342 0.000042608 16 8 0.000002444 0.000014499 -0.000009706 17 7 -0.000050136 -0.000146332 -0.000084851 18 6 0.000078414 0.000157469 -0.000011441 19 15 0.000071169 -0.000104395 0.000035985 20 8 0.000001386 0.000053805 -0.000007798 21 8 -0.000010492 0.000029048 -0.000009059 22 6 -0.000039561 0.000019228 0.000006507 23 6 -0.000030603 0.000023299 0.000011105 24 6 0.000030236 -0.000024396 0.000002163 25 6 -0.000004909 0.000020654 -0.000038906 26 6 0.000034868 -0.000012716 -0.000031808 27 6 -0.000002259 -0.000027077 0.000036528 28 6 -0.000029580 0.000011973 0.000033374 29 1 -0.000018555 0.000005031 0.000038207 30 1 0.000000439 0.000002179 -0.000014255 31 1 -0.000003075 -0.000010897 -0.000006924 32 1 -0.000003402 0.000006293 -0.000013896 33 1 -0.000003294 0.000002338 0.000002633 34 1 -0.000005902 0.000002723 -0.000000782 35 1 0.000000218 0.000002286 -0.000004669 36 1 -0.000001658 0.000005195 0.000004792 37 1 0.000029876 -0.000007829 -0.000001872 38 1 -0.000016744 0.000003157 0.000010140 39 1 0.000016786 -0.000017874 0.000003976 40 1 -0.000016971 0.000015801 0.000000105 41 1 0.000015280 -0.000003128 -0.000016400 42 1 0.000000960 0.000009976 -0.000018965 43 1 0.000005311 -0.000003825 0.000003961 44 1 -0.000008346 -0.000010192 0.000036859 45 1 -0.000035769 -0.000019084 0.000018362 46 1 0.000009360 0.000008553 -0.000026375 47 1 -0.000013757 0.000015366 0.000010922 48 1 -0.000010588 -0.000013554 0.000002256 49 1 -0.000011327 0.000023759 -0.000012696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157469 RMS 0.000032723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157576 RMS 0.000017352 Search for a local minimum. Step number 33 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 Trust test= 1.25D+00 RLast= 2.61D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00033 0.00091 0.00206 0.00343 0.00392 Eigenvalues --- 0.00611 0.00665 0.00906 0.01013 0.01374 Eigenvalues --- 0.01483 0.01556 0.01914 0.01967 0.01993 Eigenvalues --- 0.01996 0.02001 0.02046 0.02056 0.02149 Eigenvalues --- 0.02158 0.02442 0.02595 0.03114 0.03412 Eigenvalues --- 0.03732 0.04030 0.04389 0.04656 0.04756 Eigenvalues --- 0.04901 0.05297 0.05432 0.05497 0.05715 Eigenvalues --- 0.05921 0.05987 0.06973 0.07128 0.07248 Eigenvalues --- 0.07385 0.07423 0.07499 0.07711 0.07939 Eigenvalues --- 0.08010 0.09840 0.10127 0.11492 0.12697 Eigenvalues --- 0.13678 0.15011 0.15175 0.15582 0.15750 Eigenvalues --- 0.15896 0.15974 0.15996 0.16000 0.16001 Eigenvalues --- 0.16001 0.16014 0.16029 0.16096 0.16283 Eigenvalues --- 0.16471 0.16678 0.16929 0.17013 0.17330 Eigenvalues --- 0.19198 0.19686 0.20207 0.21157 0.22001 Eigenvalues --- 0.22011 0.22212 0.22539 0.23114 0.23616 Eigenvalues --- 0.23777 0.24371 0.24774 0.24976 0.25286 Eigenvalues --- 0.25586 0.25954 0.26530 0.27443 0.28719 Eigenvalues --- 0.29290 0.29517 0.29621 0.30043 0.30389 Eigenvalues --- 0.32388 0.32656 0.32764 0.33649 0.33908 Eigenvalues --- 0.34809 0.34870 0.34918 0.35037 0.35357 Eigenvalues --- 0.38217 0.39321 0.40230 0.41160 0.42249 Eigenvalues --- 0.42848 0.43767 0.44459 0.46023 0.46304 Eigenvalues --- 0.46553 0.47338 0.49915 0.50030 0.50044 Eigenvalues --- 0.50054 0.50059 0.50062 0.50087 0.50113 Eigenvalues --- 0.50544 0.50693 0.51550 0.53316 0.56040 Eigenvalues --- 0.56322 0.57277 0.58955 0.59826 0.65855 Eigenvalues --- 0.75294 0.80788 0.87755 0.89078 0.91147 Eigenvalues --- 1.361761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.23763672D-07. Quartic linear search produced a step of 0.32406. Iteration 1 RMS(Cart)= 0.00183669 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85960 0.00000 0.00001 0.00000 0.00001 2.85961 R2 2.05190 0.00000 -0.00001 -0.00002 -0.00002 2.05188 R3 2.04592 0.00003 -0.00002 0.00004 0.00003 2.04595 R4 2.04340 0.00002 -0.00001 0.00003 0.00001 2.04341 R5 2.29898 0.00001 0.00004 0.00002 0.00006 2.29905 R6 2.52799 -0.00004 -0.00010 -0.00006 -0.00016 2.52782 R7 2.74984 -0.00002 -0.00005 0.00004 -0.00001 2.74983 R8 1.91022 -0.00003 0.00001 -0.00005 -0.00005 1.91017 R9 2.89996 0.00000 -0.00002 0.00000 -0.00002 2.89994 R10 2.88926 0.00003 0.00003 0.00009 0.00013 2.88939 R11 2.05096 0.00000 0.00000 -0.00001 -0.00001 2.05095 R12 2.27876 0.00003 0.00003 0.00001 0.00003 2.27879 R13 2.54163 -0.00005 -0.00003 -0.00002 -0.00004 2.54159 R14 2.65400 -0.00003 0.00003 -0.00008 -0.00005 2.65396 R15 2.04336 -0.00001 0.00000 -0.00003 -0.00003 2.04334 R16 2.04306 0.00000 -0.00003 0.00001 -0.00001 2.04305 R17 3.13342 -0.00005 -0.00012 -0.00015 -0.00027 3.13315 R18 2.72330 0.00000 0.00001 0.00005 0.00005 2.72335 R19 1.88748 -0.00001 -0.00004 0.00000 -0.00004 1.88744 R20 2.04630 0.00000 0.00001 0.00000 0.00000 2.04630 R21 2.04644 0.00000 0.00002 -0.00001 0.00001 2.04645 R22 2.05113 0.00004 -0.00002 0.00007 0.00005 2.05117 R23 2.86495 0.00000 0.00001 0.00000 0.00001 2.86496 R24 2.04977 0.00000 -0.00001 -0.00001 -0.00002 2.04975 R25 2.05167 0.00001 -0.00003 0.00001 -0.00002 2.05164 R26 2.04282 0.00003 0.00001 0.00004 0.00005 2.04287 R27 2.27646 0.00000 0.00002 0.00000 0.00001 2.27647 R28 2.55012 0.00001 -0.00003 0.00002 -0.00001 2.55011 R29 2.75427 -0.00016 -0.00002 -0.00021 -0.00023 2.75404 R30 1.88246 0.00000 -0.00001 0.00000 -0.00001 1.88245 R31 3.48587 0.00002 0.00003 0.00006 0.00009 3.48597 R32 2.89806 -0.00001 -0.00004 -0.00004 -0.00007 2.89799 R33 2.04169 0.00000 -0.00001 0.00001 0.00001 2.04169 R34 2.81848 -0.00005 0.00002 -0.00005 -0.00003 2.81846 R35 2.78029 0.00001 -0.00002 0.00002 -0.00001 2.78028 R36 2.87186 0.00001 0.00002 0.00000 0.00002 2.87188 R37 2.04966 0.00003 0.00001 0.00005 0.00006 2.04971 R38 2.05132 0.00000 -0.00001 0.00000 -0.00002 2.05130 R39 2.62957 -0.00002 -0.00002 -0.00005 -0.00007 2.62950 R40 2.63269 0.00002 0.00002 0.00005 0.00007 2.63276 R41 2.62091 0.00002 0.00003 0.00004 0.00007 2.62098 R42 2.02743 0.00002 0.00000 0.00003 0.00003 2.02746 R43 2.61665 -0.00002 -0.00001 -0.00005 -0.00007 2.61658 R44 2.03517 0.00002 0.00000 0.00003 0.00004 2.03520 R45 2.61655 -0.00002 -0.00002 -0.00005 -0.00006 2.61648 R46 2.03410 0.00002 0.00000 0.00003 0.00003 2.03413 R47 2.61784 0.00002 0.00002 0.00005 0.00006 2.61790 R48 2.03479 0.00002 0.00000 0.00003 0.00003 2.03482 R49 2.03425 0.00002 0.00000 0.00003 0.00002 2.03428 A1 1.89389 0.00002 -0.00003 0.00009 0.00006 1.89395 A2 1.89428 -0.00001 -0.00001 -0.00007 -0.00008 1.89420 A3 1.96167 -0.00001 0.00005 -0.00003 0.00002 1.96169 A4 1.88157 0.00000 -0.00003 -0.00004 -0.00007 1.88150 A5 1.90618 0.00000 0.00008 0.00008 0.00016 1.90634 A6 1.92432 0.00001 -0.00006 -0.00004 -0.00010 1.92423 A7 2.10974 -0.00001 -0.00005 -0.00007 -0.00012 2.10962 A8 2.01139 0.00001 0.00001 0.00005 0.00007 2.01146 A9 2.16149 0.00000 0.00004 0.00002 0.00006 2.16155 A10 2.14776 0.00000 0.00018 0.00012 0.00030 2.14806 A11 2.03571 0.00001 0.00014 0.00012 0.00026 2.03597 A12 2.01043 0.00000 -0.00004 0.00010 0.00006 2.01048 A13 1.95872 0.00001 0.00011 0.00003 0.00014 1.95886 A14 1.90607 0.00002 -0.00011 0.00011 0.00000 1.90608 A15 1.89363 -0.00002 -0.00003 -0.00009 -0.00013 1.89350 A16 1.92277 -0.00002 0.00000 -0.00005 -0.00005 1.92272 A17 1.88019 0.00000 -0.00005 -0.00002 -0.00006 1.88013 A18 1.90135 0.00001 0.00007 0.00002 0.00010 1.90145 A19 2.13405 0.00000 -0.00006 -0.00001 -0.00007 2.13398 A20 2.00904 0.00000 0.00011 0.00001 0.00012 2.00916 A21 2.13959 -0.00001 -0.00005 0.00000 -0.00005 2.13954 A22 1.91816 0.00003 0.00001 0.00005 0.00005 1.91821 A23 1.92394 0.00000 -0.00006 -0.00006 -0.00012 1.92383 A24 1.90436 -0.00001 0.00002 0.00013 0.00016 1.90452 A25 1.94700 -0.00002 0.00002 -0.00015 -0.00013 1.94687 A26 1.89777 -0.00001 0.00001 0.00002 0.00003 1.89780 A27 1.87146 0.00000 -0.00001 0.00001 0.00001 1.87147 A28 2.08086 0.00003 0.00003 0.00000 0.00002 2.08089 A29 2.11312 0.00004 -0.00004 0.00007 0.00002 2.11314 A30 2.05616 -0.00002 0.00017 -0.00018 -0.00001 2.05616 A31 2.09780 -0.00002 0.00014 -0.00012 0.00001 2.09782 A32 1.89499 0.00000 0.00001 0.00001 0.00002 1.89500 A33 1.93344 0.00000 0.00019 0.00000 0.00020 1.93364 A34 1.95310 -0.00001 -0.00010 -0.00004 -0.00014 1.95296 A35 1.89955 0.00000 -0.00003 0.00001 -0.00002 1.89952 A36 1.89852 0.00001 -0.00002 0.00000 -0.00002 1.89850 A37 1.88336 0.00001 -0.00005 0.00003 -0.00003 1.88334 A38 1.95846 0.00002 0.00006 0.00007 0.00013 1.95859 A39 1.89309 -0.00002 -0.00001 -0.00008 -0.00009 1.89300 A40 1.90531 -0.00001 -0.00004 -0.00006 -0.00011 1.90520 A41 1.88992 0.00001 0.00004 0.00003 0.00007 1.88999 A42 1.91563 0.00000 0.00000 0.00001 0.00001 1.91564 A43 1.90049 0.00001 -0.00004 0.00003 -0.00001 1.90048 A44 2.11362 -0.00001 -0.00005 -0.00004 -0.00009 2.11353 A45 1.99981 0.00000 0.00004 0.00002 0.00006 1.99987 A46 2.16975 0.00001 0.00001 0.00002 0.00003 2.16978 A47 2.14891 0.00001 0.00005 0.00001 0.00006 2.14896 A48 2.03414 -0.00002 0.00007 -0.00012 -0.00005 2.03409 A49 1.99777 0.00000 -0.00002 -0.00003 -0.00005 1.99772 A50 1.89656 -0.00001 0.00001 -0.00002 -0.00002 1.89655 A51 1.96379 0.00001 -0.00005 0.00006 0.00001 1.96380 A52 1.86640 0.00000 -0.00003 0.00008 0.00005 1.86646 A53 1.95957 0.00000 -0.00003 -0.00005 -0.00009 1.95948 A54 1.84690 -0.00001 0.00006 -0.00014 -0.00008 1.84682 A55 1.92464 0.00001 0.00006 0.00006 0.00012 1.92476 A56 1.67980 -0.00002 0.00005 -0.00004 0.00001 1.67981 A57 1.86599 0.00003 -0.00004 0.00007 0.00003 1.86602 A58 1.90537 0.00001 0.00000 0.00011 0.00012 1.90549 A59 1.91121 -0.00002 0.00001 -0.00008 -0.00008 1.91114 A60 1.92169 -0.00003 0.00006 -0.00018 -0.00012 1.92157 A61 2.12612 0.00002 -0.00006 0.00010 0.00005 2.12616 A62 2.04933 0.00003 0.00003 0.00007 0.00011 2.04943 A63 1.89539 0.00000 -0.00002 -0.00002 -0.00003 1.89536 A64 1.86801 -0.00001 0.00003 0.00000 0.00002 1.86803 A65 1.89155 -0.00001 -0.00001 -0.00005 -0.00006 1.89149 A66 1.89942 -0.00001 -0.00003 0.00001 -0.00002 1.89940 A67 1.85043 0.00000 -0.00001 -0.00002 -0.00002 1.85040 A68 2.15305 0.00002 0.00005 0.00006 0.00011 2.15316 A69 2.07294 -0.00002 -0.00004 -0.00006 -0.00010 2.07284 A70 2.05631 0.00000 -0.00001 0.00000 -0.00001 2.05630 A71 2.10806 0.00000 0.00000 -0.00001 -0.00001 2.10805 A72 2.09798 0.00000 0.00002 0.00002 0.00004 2.09802 A73 2.07669 0.00000 -0.00002 -0.00001 -0.00003 2.07666 A74 2.12101 0.00000 0.00001 0.00001 0.00002 2.12102 A75 2.07982 0.00000 -0.00001 -0.00001 -0.00002 2.07981 A76 2.08235 0.00000 0.00000 0.00000 0.00000 2.08236 A77 2.10728 0.00000 0.00001 0.00001 0.00002 2.10730 A78 2.08142 0.00000 -0.00002 -0.00003 -0.00004 2.08138 A79 2.09447 0.00000 0.00000 0.00002 0.00002 2.09449 A80 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A81 2.09013 0.00000 0.00000 0.00001 0.00001 2.09013 A82 2.09783 0.00000 0.00000 0.00000 0.00000 2.09782 A83 2.07845 0.00000 -0.00001 0.00000 -0.00001 2.07844 A84 2.10251 0.00000 0.00001 0.00002 0.00003 2.10253 A85 2.10220 0.00000 0.00000 -0.00001 -0.00001 2.10219 D1 1.32449 -0.00001 -0.00139 -0.00178 -0.00317 1.32132 D2 -1.78229 -0.00001 -0.00151 -0.00195 -0.00345 -1.78574 D3 -0.71574 -0.00001 -0.00134 -0.00174 -0.00308 -0.71882 D4 2.46067 -0.00001 -0.00145 -0.00191 -0.00336 2.45731 D5 -2.84878 0.00000 -0.00128 -0.00163 -0.00292 -2.85170 D6 0.32763 0.00000 -0.00140 -0.00180 -0.00320 0.32443 D7 -2.93346 0.00000 -0.00006 -0.00007 -0.00013 -2.93359 D8 -0.25523 0.00001 0.00062 0.00077 0.00140 -0.25384 D9 0.24411 0.00000 -0.00017 -0.00025 -0.00042 0.24369 D10 2.92234 0.00001 0.00051 0.00060 0.00111 2.92345 D11 -1.48996 0.00001 0.00026 0.00035 0.00061 -1.48935 D12 2.65583 0.00001 0.00026 0.00032 0.00058 2.65641 D13 0.58553 0.00000 0.00025 0.00028 0.00053 0.58606 D14 2.10890 -0.00001 -0.00045 -0.00049 -0.00094 2.10796 D15 -0.02849 0.00000 -0.00045 -0.00052 -0.00098 -0.02947 D16 -2.09879 -0.00001 -0.00046 -0.00056 -0.00102 -2.09982 D17 -2.04623 -0.00001 -0.00123 0.00053 -0.00069 -2.04692 D18 1.12892 -0.00002 -0.00125 0.00047 -0.00078 1.12813 D19 0.08168 0.00001 -0.00128 0.00066 -0.00063 0.08105 D20 -3.02636 0.00000 -0.00131 0.00059 -0.00072 -3.02708 D21 2.15359 0.00001 -0.00122 0.00064 -0.00058 2.15301 D22 -0.95445 0.00000 -0.00125 0.00058 -0.00067 -0.95512 D23 -1.03198 0.00001 0.00024 0.00033 0.00057 -1.03141 D24 1.12103 0.00001 0.00024 0.00013 0.00037 1.12139 D25 -3.11137 0.00001 0.00021 0.00019 0.00040 -3.11097 D26 3.09241 -0.00001 0.00017 0.00025 0.00042 3.09283 D27 -1.03777 -0.00001 0.00017 0.00005 0.00022 -1.03755 D28 1.01301 -0.00001 0.00014 0.00012 0.00026 1.01327 D29 1.03350 0.00000 0.00018 0.00029 0.00047 1.03397 D30 -3.09668 0.00000 0.00018 0.00009 0.00027 -3.09641 D31 -1.04590 0.00000 0.00015 0.00015 0.00031 -1.04559 D32 -3.07681 0.00001 -0.00041 0.00067 0.00026 -3.07655 D33 -0.12673 0.00000 0.00116 -0.00071 0.00045 -0.12628 D34 0.09845 0.00000 -0.00043 0.00061 0.00018 0.09863 D35 3.04853 -0.00001 0.00113 -0.00077 0.00036 3.04889 D36 1.92339 0.00002 0.00023 0.00007 0.00030 1.92369 D37 -0.21605 0.00001 0.00029 0.00021 0.00050 -0.21555 D38 -2.27636 0.00002 0.00027 0.00027 0.00054 -2.27582 D39 -3.10415 -0.00001 0.00054 -0.00016 0.00038 -3.10378 D40 -1.13887 -0.00003 0.00055 -0.00025 0.00030 -1.13856 D41 1.19219 0.00003 0.00045 0.00002 0.00047 1.19267 D42 -3.08853 -0.00001 -0.00142 -0.00026 -0.00168 -3.09021 D43 -1.00358 0.00000 -0.00133 -0.00025 -0.00158 -1.00516 D44 1.09897 0.00000 -0.00133 -0.00024 -0.00157 1.09739 D45 0.24910 0.00000 -0.00302 0.00116 -0.00186 0.24724 D46 2.33406 0.00000 -0.00294 0.00117 -0.00177 2.33229 D47 -1.84658 0.00000 -0.00294 0.00118 -0.00176 -1.84834 D48 -2.52292 0.00000 -0.00109 -0.00054 -0.00163 -2.52455 D49 0.61691 -0.00001 -0.00104 -0.00058 -0.00162 0.61529 D50 1.67321 0.00000 -0.00116 -0.00057 -0.00174 1.67147 D51 -1.47014 -0.00001 -0.00111 -0.00062 -0.00173 -1.47187 D52 -0.39531 0.00001 -0.00108 -0.00052 -0.00161 -0.39692 D53 2.74452 -0.00001 -0.00103 -0.00057 -0.00160 2.74292 D54 2.81975 0.00000 0.00010 -0.00009 0.00001 2.81975 D55 0.17575 0.00001 -0.00014 0.00024 0.00010 0.17585 D56 -0.32367 -0.00001 0.00015 -0.00013 0.00002 -0.32366 D57 -2.96767 0.00000 -0.00008 0.00019 0.00011 -2.96756 D58 -1.91066 0.00000 0.00012 -0.00017 -0.00006 -1.91072 D59 2.19138 0.00000 0.00019 -0.00013 0.00006 2.19144 D60 0.07565 -0.00002 0.00017 -0.00030 -0.00013 0.07553 D61 0.74266 -0.00002 0.00037 -0.00052 -0.00015 0.74251 D62 -1.43849 -0.00001 0.00044 -0.00047 -0.00003 -1.43852 D63 2.72897 -0.00003 0.00042 -0.00065 -0.00022 2.72875 D64 -1.02972 0.00001 0.00038 0.00020 0.00059 -1.02913 D65 -2.95728 -0.00001 0.00041 0.00016 0.00057 -2.95671 D66 0.94369 0.00000 0.00043 0.00026 0.00069 0.94438 D67 1.15390 0.00001 0.00030 0.00023 0.00053 1.15443 D68 -0.77366 -0.00001 0.00032 0.00019 0.00051 -0.77314 D69 3.12732 0.00001 0.00034 0.00028 0.00063 3.12795 D70 -3.02880 0.00001 0.00039 0.00019 0.00058 -3.02823 D71 1.32682 -0.00001 0.00041 0.00015 0.00056 1.32738 D72 -1.05539 0.00001 0.00043 0.00024 0.00067 -1.05472 D73 -1.00441 -0.00001 -0.00017 -0.00031 -0.00049 -1.00490 D74 1.14792 -0.00001 -0.00018 -0.00034 -0.00051 1.14740 D75 3.13856 -0.00001 -0.00018 -0.00037 -0.00055 3.13801 D76 3.13254 0.00000 -0.00012 -0.00029 -0.00041 3.13214 D77 -0.99831 0.00000 -0.00012 -0.00031 -0.00044 -0.99875 D78 0.99233 0.00000 -0.00013 -0.00034 -0.00047 0.99186 D79 1.07770 0.00001 -0.00021 -0.00012 -0.00033 1.07737 D80 -3.05316 0.00001 -0.00021 -0.00015 -0.00036 -3.05352 D81 -1.06251 0.00000 -0.00021 -0.00018 -0.00039 -1.06290 D82 -0.51291 0.00000 0.00072 0.00043 0.00115 -0.51177 D83 2.67490 0.00000 0.00071 0.00046 0.00117 2.67606 D84 -2.66719 0.00000 0.00073 0.00044 0.00116 -2.66603 D85 0.52062 0.00000 0.00072 0.00046 0.00118 0.52180 D86 1.61113 0.00000 0.00075 0.00048 0.00123 1.61237 D87 -1.48424 0.00001 0.00075 0.00051 0.00125 -1.48298 D88 -3.09053 0.00000 0.00001 -0.00002 -0.00001 -3.09054 D89 0.08373 0.00000 -0.00002 -0.00005 -0.00008 0.08366 D90 0.00526 0.00000 0.00002 -0.00005 -0.00003 0.00522 D91 -3.10367 0.00000 -0.00002 -0.00008 -0.00010 -3.10377 D92 3.08910 0.00000 0.00001 -0.00003 -0.00002 3.08908 D93 -0.05138 0.00000 -0.00001 -0.00002 -0.00003 -0.05141 D94 -0.00885 0.00000 0.00000 0.00000 0.00000 -0.00885 D95 3.13386 0.00000 -0.00001 0.00000 -0.00001 3.13385 D96 0.00195 0.00000 -0.00002 0.00005 0.00003 0.00198 D97 -3.13353 0.00000 -0.00002 -0.00001 -0.00002 -3.13355 D98 3.11126 0.00000 0.00002 0.00008 0.00010 3.11136 D99 -0.02421 0.00000 0.00002 0.00002 0.00004 -0.02416 D100 0.00521 0.00000 -0.00001 0.00006 0.00005 0.00525 D101 -3.14081 0.00000 0.00000 -0.00001 -0.00001 -3.14082 D102 -3.13750 0.00000 0.00000 0.00005 0.00005 -3.13745 D103 -0.00034 0.00000 0.00001 -0.00001 0.00000 -0.00034 D104 -0.00574 0.00000 0.00000 0.00001 0.00001 -0.00572 D105 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14044 D106 3.12969 0.00000 0.00000 0.00006 0.00007 3.12976 D107 -0.00499 0.00000 0.00000 0.00002 0.00002 -0.00496 D108 0.00221 0.00000 0.00001 -0.00006 -0.00005 0.00216 D109 3.13689 0.00000 0.00001 -0.00002 -0.00001 3.13688 D110 -3.13494 0.00000 0.00000 0.00001 0.00001 -3.13493 D111 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010151 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-2.049170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547226 -3.555257 -1.615602 2 6 0 0.668487 -3.140935 -0.815434 3 8 0 1.788583 -3.448108 -1.177582 4 7 0 0.408075 -2.466439 0.309995 5 6 0 1.432841 -1.771722 1.074638 6 6 0 2.152603 -2.701991 2.060276 7 8 0 2.108436 -2.533870 3.253568 8 6 0 0.794760 -0.601769 1.824238 9 8 0 0.192403 0.279407 0.911509 10 1 0 -0.528116 -2.099221 0.412226 11 7 0 2.866733 -3.691090 1.494064 12 6 0 3.528675 -4.685848 2.299771 13 1 0 2.788901 -3.815320 0.506089 14 6 0 -0.587488 4.954941 0.931031 15 6 0 -1.428845 3.974720 0.137458 16 8 0 -2.548947 4.253163 -0.207567 17 7 0 -0.817917 2.802776 -0.135225 18 6 0 -1.541294 1.599696 -0.526717 19 15 0 -1.461384 0.385393 0.859637 20 8 0 -1.966572 -0.937784 0.392249 21 8 0 -1.945172 1.005243 2.103158 22 6 0 -1.029105 1.009707 -1.846318 23 6 0 -1.054760 1.908469 -3.071538 24 6 0 -1.982948 2.929192 -3.252618 25 6 0 -0.140013 1.672347 -4.095490 26 6 0 -1.995188 3.678680 -4.419572 27 6 0 -0.152550 2.416183 -5.263296 28 6 0 -1.085182 3.426541 -5.432185 29 1 0 0.045273 2.631532 0.331569 30 1 0 -0.734108 -4.609953 -1.437637 31 1 0 2.174882 -1.384756 0.383589 32 1 0 0.083341 -0.967370 2.551836 33 1 0 1.562427 -0.068117 2.367151 34 1 0 4.082053 -5.347551 1.645172 35 1 0 4.219339 -4.221751 2.992844 36 1 0 0.463021 4.902087 0.666146 37 1 0 -0.012285 0.662344 -1.698316 38 1 0 -2.682512 3.166933 -2.474690 39 1 0 0.592686 0.892247 -3.975127 40 1 0 -2.719238 4.467405 -4.530615 41 1 0 0.567400 2.208886 -6.036698 42 1 0 -1.097951 4.011678 -6.335672 43 1 0 -1.621875 0.123350 -2.049575 44 1 0 -2.582285 1.874046 -0.618214 45 1 0 2.822631 -5.275040 2.876416 46 1 0 -0.325051 -3.431425 -2.667970 47 1 0 -1.428421 -2.987703 -1.349812 48 1 0 -0.685296 4.716748 1.985736 49 1 0 -0.956822 5.956907 0.762807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513238 0.000000 3 O 2.378938 1.216602 0.000000 4 N 2.409574 1.337666 2.254410 0.000000 5 C 3.786694 2.455882 2.830074 1.455148 0.000000 6 C 4.639959 3.265729 3.342593 2.482408 1.534581 7 O 5.639555 4.358756 4.535772 3.400058 2.405209 8 C 4.728268 3.664857 4.254440 2.432993 1.528999 9 O 4.651665 3.861052 4.561410 2.819220 2.402588 10 H 2.496496 2.006035 3.116742 1.010818 2.095566 11 N 4.619912 3.235543 2.891218 2.991119 2.432270 12 C 5.763796 4.502436 4.080674 4.315452 3.792835 13 H 3.962190 2.587929 1.992543 2.743404 2.517626 14 C 8.883154 8.376803 8.983496 7.513569 7.024981 15 C 7.781454 7.479262 8.196314 6.700193 6.487616 16 O 8.182962 8.086660 8.891833 7.359681 7.334708 17 N 6.533710 6.164396 6.852292 5.428251 5.239820 18 C 5.361658 5.238327 6.082107 4.586238 4.772450 19 P 4.742490 4.447157 5.422940 3.453973 3.616063 20 O 3.591264 3.640867 4.781976 2.825332 3.566107 21 O 6.048271 5.704401 6.673569 4.561335 4.492256 22 C 4.596121 4.601344 5.315890 4.335754 4.725412 23 C 5.677115 5.792759 6.353313 5.719656 6.076409 24 C 6.840263 7.058074 7.694165 6.893623 7.245092 25 C 5.800302 5.880487 6.201027 6.069452 6.408254 26 C 7.892318 8.160399 8.695892 8.118310 8.464314 27 C 7.008533 7.165133 7.406144 7.430738 7.760247 28 C 7.975037 8.217146 8.580267 8.362396 8.700640 29 H 6.512978 5.918224 6.502206 5.110910 4.676125 30 H 1.085809 2.124247 2.789531 2.992232 4.366091 31 H 4.014687 2.605964 2.616086 2.072936 1.085319 32 H 4.945938 4.050344 4.792752 2.716341 2.156443 33 H 5.698517 4.513334 4.903123 3.363981 2.142347 34 H 5.939291 4.751438 4.103148 4.856090 4.486689 35 H 6.663492 5.317866 4.888717 4.980415 4.176927 36 H 8.817802 8.180923 8.653451 7.377333 6.756267 37 H 4.252194 3.963314 4.517755 3.741564 3.962618 38 H 7.105302 7.332907 8.089002 7.002934 7.343309 39 H 5.162078 5.124057 5.300482 5.447672 5.770851 40 H 8.807839 9.119544 9.706628 9.016085 9.358704 41 H 7.349410 7.476122 7.556711 7.884451 8.195446 42 H 8.935371 9.206150 9.517688 9.402075 9.734748 43 H 3.856857 4.174256 5.014669 4.049107 4.762698 44 H 5.883330 5.979669 6.909610 5.351975 5.681427 45 H 5.872973 4.777499 4.565286 4.506088 4.177457 46 H 1.082670 2.122119 2.586306 3.215112 4.455548 47 H 1.081326 2.169347 3.254344 2.529703 3.942511 48 H 9.023013 8.451181 9.098986 7.456658 6.885989 49 H 9.813555 9.375671 9.987826 8.545218 8.095644 6 7 8 9 10 6 C 0.000000 7 O 1.205885 0.000000 8 C 2.512049 2.738931 0.000000 9 O 3.748438 4.131700 1.404414 0.000000 10 H 3.204006 3.900455 2.446659 2.535015 0.000000 11 N 1.344952 2.238309 3.734434 4.822475 3.902489 12 C 2.426235 2.749148 4.937623 6.140988 5.168270 13 H 2.014913 3.107054 4.005126 4.865486 3.735828 14 C 8.210476 8.291229 5.795296 4.740172 7.073464 15 C 7.816808 8.036432 5.360401 4.108886 6.146510 16 O 8.696083 8.929417 6.235301 4.955610 6.694826 17 N 6.629229 6.966150 4.246309 2.912695 4.940978 18 C 6.232329 6.685615 3.978766 2.611008 3.948434 19 P 4.902487 5.195827 2.644831 1.657991 2.691557 20 O 4.781459 5.228797 3.128650 2.532263 1.848917 21 O 5.526046 5.502772 3.188653 2.552663 3.808543 22 C 6.257911 6.957725 4.404125 3.103390 3.875235 23 C 7.607827 8.351475 5.804363 4.480392 5.336248 24 C 8.777235 9.429471 6.779219 5.393836 6.390036 25 C 7.892046 8.761075 6.410038 5.207766 5.890234 26 C 9.995277 10.691706 8.067912 6.690368 7.673507 27 C 9.227359 10.107029 7.761350 6.543166 7.262333 28 C 10.206819 11.007634 8.509826 7.195772 8.062352 29 H 5.989636 6.283000 3.639234 2.427029 4.766058 30 H 4.920246 5.864945 5.389138 5.502976 3.125412 31 H 2.132342 3.092192 2.143193 2.641659 2.795976 32 H 2.744519 2.654686 1.081287 2.063255 2.496576 33 H 2.716574 2.676527 1.081135 2.028949 3.509628 34 H 3.300617 3.794588 5.775882 6.879701 5.772820 35 H 2.729606 2.715296 5.118365 6.388161 5.805433 36 H 7.913298 8.043357 5.634151 4.637091 7.075673 37 H 5.489308 6.263736 3.828535 2.645698 3.513789 38 H 8.853730 9.394960 6.691436 5.298045 6.380290 39 H 7.195692 8.141855 5.992124 4.941154 5.427149 40 H 10.889211 11.528997 8.856007 7.458799 8.506073 41 H 9.601593 10.544077 8.351394 7.220879 7.832533 42 H 11.230824 12.044859 9.562969 8.253271 9.121509 43 H 6.254607 7.007093 4.623023 3.476201 3.492362 44 H 7.108698 7.511543 4.847645 3.547086 4.590019 45 H 2.781294 2.857679 5.201807 6.452196 5.233121 46 H 5.387685 6.464678 5.425943 5.181766 3.362084 47 H 4.953188 5.822923 4.550804 4.291230 2.169039 48 H 7.943357 7.872979 5.522976 4.649120 6.997005 49 H 9.291312 9.364454 6.871019 5.794553 8.075141 11 12 13 14 15 11 N 0.000000 12 C 1.441136 0.000000 13 H 0.998792 2.126588 0.000000 14 C 9.327514 10.571710 9.407341 0.000000 15 C 8.891402 10.210683 8.866228 1.516071 0.000000 16 O 9.764032 11.096403 9.700637 2.374072 1.204658 17 N 7.642089 8.994529 7.564365 2.412844 1.349460 18 C 7.176815 8.555798 7.009970 3.780536 2.468707 19 P 5.979366 7.258937 5.986311 4.652909 3.661403 20 O 5.670585 6.919853 5.559470 6.075884 4.948410 21 O 6.751369 7.898745 6.942615 4.337891 3.598383 22 C 6.959397 8.390635 6.587251 4.844953 3.589772 23 C 8.220577 9.661462 7.767554 5.051722 3.834969 24 C 9.480429 10.917684 9.076721 4.853235 3.590651 25 C 8.309639 9.735773 7.737413 6.020098 4.987972 26 C 10.626517 12.067640 10.164137 5.677976 4.601619 27 C 9.595664 11.008644 8.987189 6.708513 5.764209 28 C 10.688837 12.119475 10.134899 6.563096 5.607096 29 H 7.020511 8.339781 7.008556 2.481527 2.003712 30 H 4.733417 5.669682 4.101354 9.854912 8.755581 31 H 2.651601 4.049902 2.509913 6.937013 6.463082 32 H 4.035444 5.075523 4.428991 6.176633 5.704401 33 H 3.948346 5.019373 4.359968 5.649397 5.501252 34 H 2.060023 1.082857 2.305966 11.333841 10.933798 35 H 2.087459 1.082937 2.897462 10.562592 10.355547 36 H 8.961360 10.197816 9.023776 1.084678 2.172252 37 H 6.118204 7.558191 5.723244 5.066628 4.043333 38 H 9.673552 11.092362 9.358059 4.380072 3.007909 39 H 7.489347 8.894353 6.860455 6.478324 5.522824 40 H 11.578466 13.018165 11.149507 5.883165 4.868137 41 H 9.839158 11.216204 9.167017 7.577852 6.724832 42 H 11.677162 13.100515 11.098613 7.345426 6.481687 43 H 6.874222 8.280902 6.442009 5.770463 4.433219 44 H 8.069960 9.428185 7.904593 3.983879 2.512827 45 H 2.102793 1.085433 2.783949 10.957461 10.542058 46 H 5.251422 6.411180 4.463039 9.129776 7.996235 47 H 5.199110 6.385606 4.681360 8.306324 7.119502 48 H 9.140591 10.308490 9.330358 1.085682 2.125936 49 H 10.403757 11.651188 10.468657 1.081038 2.131416 16 17 18 19 20 16 O 0.000000 17 N 2.259496 0.000000 18 C 2.856241 1.457375 0.000000 19 P 4.157086 2.692125 1.844693 0.000000 20 O 5.257839 3.948344 2.732062 1.491463 0.000000 21 O 4.031498 3.084182 2.726304 1.471261 2.589019 22 C 3.938964 2.487477 1.533548 2.810485 3.111712 23 C 3.991556 3.078606 2.609246 4.235473 4.574973 24 C 3.368321 3.330378 3.064825 4.863494 5.314022 25 C 5.251621 4.173862 3.834711 5.287301 5.503536 26 C 4.286917 4.528665 4.436497 6.245056 6.668296 27 C 5.888770 5.185488 5.003043 6.582360 6.820921 28 C 5.488401 5.340254 5.254428 6.998367 7.331318 29 H 3.106499 0.996152 2.078109 2.755723 4.097709 30 H 9.130255 7.526743 6.327801 5.546159 4.283956 31 H 7.379036 5.173147 4.852379 4.072160 4.165514 32 H 6.465077 4.716626 4.325131 2.660767 2.977722 33 H 6.496617 4.491096 4.559513 3.409062 4.136471 34 H 11.814251 9.675089 9.198009 8.013327 7.589580 35 H 11.308250 9.192538 8.914115 7.618856 7.470812 36 H 3.202566 2.586524 4.043018 4.913379 6.331037 37 H 4.642302 2.770153 2.142227 2.952915 3.278736 38 H 2.517455 3.013706 2.748310 4.510638 5.057728 39 H 5.946438 4.514950 4.116538 5.277409 5.382638 40 H 4.331702 5.070056 5.063843 6.877487 7.349637 41 H 6.918776 6.090911 5.931070 7.416234 7.593018 42 H 6.302172 6.323402 6.305407 8.065636 8.397416 43 H 4.616039 3.389751 2.122542 2.925395 2.684646 44 H 2.414528 2.051539 1.080418 2.378350 3.050660 45 H 11.364482 9.358134 8.825369 7.379748 6.922379 46 H 8.369719 6.747072 5.601462 5.320090 4.275252 47 H 7.415555 5.947906 4.662022 4.032435 2.743457 48 H 2.915251 2.859956 4.094041 4.542141 6.012869 49 H 2.525714 3.282423 4.581460 5.595152 6.978085 21 22 23 24 25 21 O 0.000000 22 C 4.054326 0.000000 23 C 5.327863 1.519735 0.000000 24 C 5.690987 2.563575 1.391474 0.000000 25 C 6.490521 2.507658 1.393195 2.384638 0.000000 26 C 7.049522 3.831235 2.415626 1.386962 2.751740 27 C 7.711607 3.797665 2.423956 2.767013 1.384637 28 C 7.961385 4.324659 2.806800 2.409119 2.399437 29 H 3.121732 2.920239 3.648839 4.129004 4.533566 30 H 6.747913 5.642218 6.727724 7.854455 6.847220 31 H 5.063977 4.579463 5.763144 7.008545 5.896336 32 H 2.864852 4.948750 6.417792 7.290022 7.155763 33 H 3.677641 5.062713 6.351054 7.289399 6.906030 34 H 8.768990 8.872946 10.063996 11.370006 10.003000 35 H 8.131064 8.850526 10.108038 11.340641 10.197491 36 H 4.801019 4.867190 5.023513 5.023126 5.785158 37 H 4.278414 1.084661 2.127280 3.382006 2.604394 38 H 5.115981 2.789665 2.142320 1.072885 3.365276 39 H 6.587794 2.678774 2.136178 3.362299 1.076983 40 H 7.522811 4.692299 3.383422 2.131079 3.828065 41 H 8.603431 4.641782 3.393204 3.843725 2.134619 42 H 8.998348 5.401006 3.883288 3.385294 3.377651 43 H 4.257634 1.085503 2.133701 3.074156 2.963288 44 H 2.926875 2.160484 2.890210 2.900452 4.254036 45 H 7.922867 8.754320 10.100253 11.312297 10.278663 46 H 6.713604 4.571045 5.404610 6.599082 5.302880 47 H 5.304117 4.047871 5.203505 6.240017 5.560109 48 H 3.921267 5.342752 5.796460 5.685034 6.822538 49 H 5.224208 5.593528 5.576885 5.132605 6.528988 26 27 28 29 30 26 C 0.000000 27 C 2.387695 0.000000 28 C 1.384583 1.385334 0.000000 29 H 5.275731 5.602501 5.927127 0.000000 30 H 8.898522 8.021251 8.981364 7.495107 0.000000 31 H 8.130082 7.193844 8.221913 4.546263 4.709669 32 H 8.631720 8.519411 9.187845 4.228845 5.463746 33 H 8.529637 8.205888 8.947185 3.705867 6.354429 34 H 12.457400 11.222047 12.400564 9.038081 5.765689 35 H 12.489238 11.460341 12.554499 8.454153 6.657064 36 H 5.779623 6.458864 6.462493 2.332783 9.815189 37 H 4.520555 3.975514 4.767985 2.828682 5.327860 38 H 2.125291 3.839356 3.371296 3.950007 8.084041 39 H 3.828685 2.130055 3.370595 4.676793 6.202697 40 H 1.076413 3.366336 2.136905 5.886746 9.793144 41 H 3.367826 1.076778 2.139895 6.403598 8.327176 42 H 2.141813 2.142284 1.076492 6.903902 9.922482 43 H 4.289128 4.212363 4.758274 3.839297 4.854560 44 H 4.248730 5.270134 5.275024 2.894812 6.791867 45 H 12.514468 11.587127 12.649955 8.758072 5.630612 46 H 7.510729 6.399999 7.433060 6.774497 1.752134 47 H 7.361067 6.793025 7.610920 6.047695 1.766771 48 H 6.619771 7.623968 7.539901 2.760096 9.935251 49 H 5.755482 7.035445 6.693068 3.499755 10.795837 31 32 33 34 35 31 H 0.000000 32 H 3.041389 0.000000 33 H 2.458283 1.740823 0.000000 34 H 4.575219 5.999810 5.894251 0.000000 35 H 4.363090 5.281285 4.970247 1.761389 0.000000 36 H 6.521864 6.176610 5.367032 10.913797 10.137449 37 H 3.648102 4.552900 4.420555 8.003833 7.985487 38 H 7.244441 7.071659 7.206142 11.628802 11.494439 39 H 5.165898 6.805795 6.487463 9.093872 9.373271 40 H 9.074669 9.356940 9.299612 13.443632 13.425636 41 H 7.531159 9.169833 8.763532 11.334181 11.671435 42 H 9.218537 10.255445 9.973036 13.346216 13.530859 43 H 4.755001 5.026968 5.448293 8.724488 8.855826 44 H 5.852696 5.022790 5.464709 10.084036 9.821434 45 H 4.665626 5.115181 5.381404 1.762772 1.753216 46 H 4.444157 5.786598 6.342464 6.457344 7.302116 47 H 4.307890 4.646507 5.593297 6.701055 7.230404 48 H 6.926460 5.763720 5.300252 11.141531 10.245315 49 H 7.990707 7.226907 6.724690 12.408046 11.634896 36 37 38 39 40 36 H 0.000000 37 H 4.877706 0.000000 38 H 4.771791 3.742437 0.000000 39 H 6.134904 2.367006 4.260567 0.000000 40 H 6.109177 5.461502 2.432982 4.905014 0.000000 41 H 7.224427 4.642132 4.916064 2.446274 4.262767 42 H 7.228756 5.822524 4.258122 4.261605 2.468701 43 H 5.878627 1.733400 3.251012 3.033683 5.121580 44 H 4.482466 3.039694 2.264532 4.723689 4.695865 45 H 10.678340 8.013579 11.410865 9.484288 13.434718 46 H 9.010261 4.218648 7.009516 4.609234 8.461270 47 H 8.360050 3.930615 6.381038 5.102075 8.207457 48 H 1.759062 5.519363 5.127007 7.196661 6.830953 49 H 1.771424 5.914531 4.609050 7.106319 5.774517 41 42 43 44 45 41 H 0.000000 42 H 2.472416 0.000000 43 H 5.003953 5.810699 0.000000 44 H 6.276353 6.281882 2.456851 0.000000 45 H 11.854907 13.655645 8.553456 9.619510 0.000000 46 H 6.630076 8.333618 3.834134 6.119201 6.636794 47 H 7.277001 8.599962 3.194642 5.050073 6.415946 48 H 8.498122 8.361413 6.185485 4.296520 10.627073 49 H 7.912280 7.361537 6.510160 4.606420 12.037784 46 47 48 49 46 H 0.000000 47 H 1.775346 0.000000 48 H 9.390393 8.428326 0.000000 49 H 10.015495 9.202805 1.762747 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214607 2.672198 1.903034 2 6 0 -2.753698 2.001182 0.658442 3 8 0 -3.265366 2.654527 -0.231197 4 7 0 -2.659282 0.666940 0.643172 5 6 0 -2.885889 -0.131580 -0.552015 6 6 0 -4.371344 -0.454928 -0.761322 7 8 0 -4.792071 -1.584979 -0.749834 8 6 0 -2.073808 -1.423486 -0.455368 9 8 0 -0.708195 -1.121449 -0.327874 10 1 0 -2.049239 0.247639 1.331495 11 7 0 -5.159359 0.609013 -0.997879 12 6 0 -6.586513 0.462039 -1.133903 13 1 0 -4.753959 1.517669 -0.910807 14 6 0 3.257520 -3.358014 -1.647007 15 6 0 3.201414 -2.374481 -0.494624 16 8 0 4.028382 -2.394334 0.381123 17 7 0 2.170702 -1.505110 -0.548195 18 6 0 1.701030 -0.754366 0.609274 19 15 0 0.054972 -1.416552 1.114147 20 8 0 -0.559064 -0.507022 2.124186 21 8 0 0.138637 -2.869762 1.328136 22 6 0 1.665870 0.757370 0.353951 23 6 0 2.966043 1.428195 -0.057311 24 6 0 4.220661 0.968115 0.330580 25 6 0 2.907604 2.594361 -0.817334 26 6 0 5.370641 1.656620 -0.026029 27 6 0 4.053677 3.286077 -1.171262 28 6 0 5.296105 2.819122 -0.774431 29 1 0 1.471415 -1.685438 -1.234342 30 1 0 -3.052547 2.952269 2.534222 31 1 0 -2.546374 0.434411 -1.413583 32 1 0 -2.426165 -2.025632 0.370735 33 1 0 -2.218909 -2.001320 -1.357535 34 1 0 -7.011903 1.429313 -1.370554 35 1 0 -6.827374 -0.230300 -1.931026 36 1 0 2.926369 -2.915583 -2.580346 37 1 0 0.919907 0.962503 -0.406278 38 1 0 4.312636 0.055354 0.886898 39 1 0 1.948120 2.965946 -1.135463 40 1 0 6.329009 1.274551 0.280925 41 1 0 3.975334 4.184933 -1.758946 42 1 0 6.191568 3.349431 -1.049665 43 1 0 1.302862 1.225099 1.263771 44 1 0 2.372328 -0.980888 1.424963 45 1 0 -7.044202 0.092860 -0.221547 46 1 0 -1.702818 3.580199 1.610149 47 1 0 -1.547408 2.029929 2.461247 48 1 0 2.605666 -4.195096 -1.416604 49 1 0 4.269852 -3.721863 -1.753963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2865082 0.1060594 0.0875608 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.1239623656 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1572.74080522 A.U. after 8 cycles Convg = 0.6357D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000985 -0.000024864 0.000044860 2 6 0.000010094 0.000015923 -0.000007743 3 8 -0.000009402 -0.000006639 0.000018057 4 7 -0.000014802 0.000039000 -0.000007288 5 6 -0.000015702 -0.000020389 -0.000015244 6 6 0.000049630 -0.000015813 -0.000012821 7 8 -0.000010099 -0.000007250 0.000006421 8 6 -0.000013616 0.000009346 -0.000007205 9 8 0.000014779 -0.000015440 0.000005285 10 1 0.000013410 -0.000004927 0.000005831 11 7 -0.000015976 0.000036098 0.000063690 12 6 0.000016908 -0.000013772 -0.000020433 13 1 -0.000002650 -0.000009505 -0.000014565 14 6 0.000010272 -0.000000048 -0.000031640 15 6 -0.000008460 -0.000012714 0.000037859 16 8 0.000006799 0.000009877 -0.000011010 17 7 -0.000019350 -0.000068652 -0.000053788 18 6 0.000043296 0.000084265 -0.000002909 19 15 -0.000021421 -0.000065470 -0.000012362 20 8 0.000015040 0.000016883 0.000004229 21 8 0.000000957 0.000019236 0.000009065 22 6 -0.000021858 0.000017999 -0.000010829 23 6 -0.000016193 0.000007877 0.000004255 24 6 0.000013576 -0.000008670 0.000001150 25 6 -0.000001279 0.000008371 -0.000021911 26 6 0.000016526 -0.000008692 -0.000017020 27 6 0.000002575 -0.000011196 0.000021287 28 6 -0.000016951 0.000004044 0.000018571 29 1 -0.000011192 0.000008740 0.000035120 30 1 0.000003717 0.000001866 -0.000013494 31 1 0.000001492 0.000001259 -0.000006427 32 1 0.000000513 -0.000001483 0.000002296 33 1 0.000007939 -0.000009478 -0.000004490 34 1 -0.000006958 0.000010262 -0.000004811 35 1 -0.000000537 0.000014265 -0.000006814 36 1 0.000002183 0.000003737 0.000005380 37 1 0.000015543 -0.000004997 -0.000001416 38 1 -0.000006234 -0.000000458 0.000004302 39 1 0.000007194 -0.000009295 0.000001869 40 1 -0.000008085 0.000009453 -0.000000474 41 1 0.000006951 -0.000001566 -0.000009451 42 1 0.000000457 0.000005736 -0.000009886 43 1 0.000001909 -0.000003939 0.000002207 44 1 -0.000007969 -0.000012872 0.000024249 45 1 -0.000017241 -0.000005702 0.000007309 46 1 0.000007402 0.000008735 -0.000025095 47 1 -0.000013033 0.000009409 -0.000002469 48 1 -0.000006856 -0.000011221 0.000010377 49 1 -0.000002308 0.000012673 -0.000002075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084265 RMS 0.000018968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064541 RMS 0.000010888 Search for a local minimum. Step number 34 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 Trust test= 1.34D+00 RLast= 1.11D-02 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00034 0.00078 0.00197 0.00336 0.00384 Eigenvalues --- 0.00601 0.00658 0.00906 0.00944 0.01356 Eigenvalues --- 0.01489 0.01625 0.01911 0.01932 0.01971 Eigenvalues --- 0.01994 0.02001 0.02045 0.02059 0.02149 Eigenvalues --- 0.02159 0.02428 0.02596 0.03026 0.03442 Eigenvalues --- 0.03737 0.04038 0.04363 0.04653 0.04776 Eigenvalues --- 0.04903 0.05299 0.05408 0.05475 0.05711 Eigenvalues --- 0.05899 0.05990 0.06946 0.07140 0.07262 Eigenvalues --- 0.07383 0.07429 0.07511 0.07730 0.07902 Eigenvalues --- 0.08073 0.09897 0.10138 0.11552 0.12685 Eigenvalues --- 0.13670 0.15059 0.15196 0.15591 0.15722 Eigenvalues --- 0.15898 0.15959 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16014 0.16030 0.16093 0.16263 Eigenvalues --- 0.16529 0.16680 0.16941 0.17042 0.17423 Eigenvalues --- 0.19205 0.20215 0.20227 0.20897 0.22002 Eigenvalues --- 0.22019 0.22270 0.22579 0.22933 0.23583 Eigenvalues --- 0.23829 0.24365 0.24766 0.24968 0.25274 Eigenvalues --- 0.25548 0.25861 0.26530 0.27449 0.28718 Eigenvalues --- 0.29410 0.29689 0.29903 0.30387 0.30468 Eigenvalues --- 0.32519 0.32689 0.32877 0.33646 0.33909 Eigenvalues --- 0.34815 0.34869 0.34920 0.35064 0.35433 Eigenvalues --- 0.38375 0.39326 0.40064 0.40646 0.42313 Eigenvalues --- 0.42818 0.43356 0.44355 0.45743 0.46417 Eigenvalues --- 0.46796 0.49027 0.49891 0.50032 0.50045 Eigenvalues --- 0.50055 0.50058 0.50062 0.50090 0.50181 Eigenvalues --- 0.50534 0.50780 0.51755 0.53340 0.56157 Eigenvalues --- 0.56459 0.57364 0.58404 0.60414 0.66202 Eigenvalues --- 0.74464 0.78232 0.87801 0.89086 0.91551 Eigenvalues --- 1.422621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51508817D-07. Quartic linear search produced a step of 0.52677. Iteration 1 RMS(Cart)= 0.00144158 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85961 0.00000 0.00001 0.00001 0.00002 2.85963 R2 2.05188 0.00000 -0.00001 -0.00001 -0.00003 2.05185 R3 2.04595 0.00003 0.00001 0.00003 0.00004 2.04599 R4 2.04341 0.00001 0.00001 0.00001 0.00002 2.04343 R5 2.29905 -0.00001 0.00003 0.00000 0.00003 2.29908 R6 2.52782 -0.00001 -0.00009 -0.00003 -0.00012 2.52771 R7 2.74983 -0.00002 0.00000 -0.00006 -0.00006 2.74977 R8 1.91017 -0.00001 -0.00002 -0.00001 -0.00004 1.91013 R9 2.89994 0.00001 -0.00001 0.00004 0.00003 2.89997 R10 2.88939 -0.00003 0.00007 -0.00004 0.00002 2.88941 R11 2.05095 0.00001 0.00000 0.00001 0.00000 2.05096 R12 2.27879 0.00001 0.00002 0.00001 0.00003 2.27882 R13 2.54159 -0.00005 -0.00002 -0.00003 -0.00005 2.54154 R14 2.65396 -0.00002 -0.00002 0.00002 0.00000 2.65395 R15 2.04334 0.00000 -0.00001 0.00001 -0.00001 2.04333 R16 2.04305 0.00000 -0.00001 0.00000 -0.00001 2.04304 R17 3.13315 0.00000 -0.00014 0.00002 -0.00012 3.13303 R18 2.72335 -0.00002 0.00003 -0.00002 0.00001 2.72336 R19 1.88744 0.00002 -0.00002 0.00002 0.00000 1.88744 R20 2.04630 -0.00001 0.00000 -0.00001 -0.00001 2.04629 R21 2.04645 0.00000 0.00001 0.00000 0.00001 2.04646 R22 2.05117 0.00002 0.00002 0.00001 0.00004 2.05121 R23 2.86496 0.00000 0.00001 -0.00001 0.00000 2.86496 R24 2.04975 0.00000 -0.00001 0.00000 -0.00001 2.04973 R25 2.05164 0.00001 -0.00001 0.00001 0.00000 2.05164 R26 2.04287 0.00001 0.00003 0.00001 0.00004 2.04290 R27 2.27647 0.00000 0.00001 0.00001 0.00001 2.27649 R28 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R29 2.75404 -0.00006 -0.00012 -0.00006 -0.00018 2.75386 R30 1.88245 0.00001 0.00000 0.00001 0.00000 1.88245 R31 3.48597 0.00002 0.00005 0.00007 0.00012 3.48609 R32 2.89799 0.00001 -0.00004 0.00000 -0.00003 2.89795 R33 2.04169 0.00000 0.00000 0.00001 0.00001 2.04170 R34 2.81846 -0.00002 -0.00001 -0.00002 -0.00004 2.81842 R35 2.78028 0.00002 0.00000 0.00001 0.00001 2.78029 R36 2.87188 0.00000 0.00001 0.00001 0.00002 2.87191 R37 2.04971 0.00002 0.00003 0.00002 0.00005 2.04976 R38 2.05130 0.00000 -0.00001 0.00000 -0.00001 2.05130 R39 2.62950 -0.00001 -0.00004 -0.00002 -0.00006 2.62945 R40 2.63276 0.00001 0.00004 0.00003 0.00006 2.63282 R41 2.62098 0.00001 0.00004 0.00003 0.00006 2.62104 R42 2.02746 0.00001 0.00002 0.00000 0.00002 2.02748 R43 2.61658 -0.00001 -0.00003 -0.00002 -0.00006 2.61653 R44 2.03520 0.00001 0.00002 0.00001 0.00003 2.03523 R45 2.61648 -0.00001 -0.00003 -0.00003 -0.00006 2.61642 R46 2.03413 0.00001 0.00001 0.00001 0.00003 2.03415 R47 2.61790 0.00001 0.00003 0.00002 0.00006 2.61796 R48 2.03482 0.00001 0.00001 0.00001 0.00003 2.03484 R49 2.03428 0.00001 0.00001 0.00001 0.00002 2.03430 A1 1.89395 0.00001 0.00003 0.00004 0.00007 1.89402 A2 1.89420 -0.00001 -0.00004 -0.00007 -0.00012 1.89409 A3 1.96169 0.00001 0.00001 0.00008 0.00009 1.96178 A4 1.88150 0.00000 -0.00004 -0.00006 -0.00009 1.88141 A5 1.90634 0.00000 0.00008 0.00010 0.00018 1.90652 A6 1.92423 0.00000 -0.00005 -0.00009 -0.00014 1.92408 A7 2.10962 0.00000 -0.00006 -0.00001 -0.00008 2.10954 A8 2.01146 0.00001 0.00004 0.00006 0.00009 2.01155 A9 2.16155 -0.00002 0.00003 -0.00005 -0.00001 2.16154 A10 2.14806 -0.00002 0.00016 -0.00004 0.00011 2.14818 A11 2.03597 0.00002 0.00014 0.00006 0.00020 2.03617 A12 2.01048 0.00000 0.00003 -0.00001 0.00002 2.01050 A13 1.95886 0.00003 0.00007 0.00008 0.00016 1.95902 A14 1.90608 -0.00003 0.00000 -0.00012 -0.00012 1.90596 A15 1.89350 0.00000 -0.00007 -0.00001 -0.00008 1.89342 A16 1.92272 0.00000 -0.00003 0.00001 -0.00002 1.92270 A17 1.88013 -0.00001 -0.00003 0.00003 -0.00001 1.88012 A18 1.90145 0.00001 0.00005 0.00001 0.00006 1.90151 A19 2.13398 0.00001 -0.00004 -0.00001 -0.00005 2.13394 A20 2.00916 -0.00002 0.00006 -0.00001 0.00006 2.00921 A21 2.13954 0.00001 -0.00003 0.00002 -0.00001 2.13953 A22 1.91821 -0.00003 0.00003 -0.00002 0.00001 1.91823 A23 1.92383 0.00000 -0.00006 0.00000 -0.00006 1.92377 A24 1.90452 0.00000 0.00008 -0.00012 -0.00004 1.90448 A25 1.94687 0.00001 -0.00007 0.00009 0.00002 1.94689 A26 1.89780 0.00002 0.00002 0.00004 0.00006 1.89786 A27 1.87147 0.00000 0.00000 0.00000 0.00000 1.87147 A28 2.08089 -0.00001 0.00001 0.00008 0.00009 2.08098 A29 2.11314 0.00003 0.00001 0.00002 0.00003 2.11317 A30 2.05616 -0.00001 0.00000 -0.00003 -0.00004 2.05612 A31 2.09782 -0.00002 0.00001 -0.00010 -0.00009 2.09773 A32 1.89500 -0.00001 0.00001 -0.00004 -0.00003 1.89497 A33 1.93364 -0.00002 0.00010 -0.00005 0.00005 1.93369 A34 1.95296 0.00000 -0.00007 0.00000 -0.00007 1.95289 A35 1.89952 0.00001 -0.00001 0.00002 0.00000 1.89953 A36 1.89850 0.00001 -0.00001 0.00004 0.00003 1.89853 A37 1.88334 0.00001 -0.00001 0.00003 0.00001 1.88335 A38 1.95859 0.00001 0.00007 0.00006 0.00013 1.95871 A39 1.89300 -0.00002 -0.00005 -0.00007 -0.00012 1.89289 A40 1.90520 0.00000 -0.00006 0.00002 -0.00004 1.90516 A41 1.88999 0.00000 0.00004 -0.00001 0.00003 1.89002 A42 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A43 1.90048 0.00000 -0.00001 -0.00001 -0.00001 1.90047 A44 2.11353 -0.00001 -0.00005 -0.00002 -0.00007 2.11346 A45 1.99987 0.00000 0.00003 0.00001 0.00004 1.99991 A46 2.16978 0.00000 0.00001 0.00001 0.00003 2.16981 A47 2.14896 0.00001 0.00003 0.00000 0.00003 2.14900 A48 2.03409 -0.00002 -0.00003 -0.00011 -0.00014 2.03396 A49 1.99772 0.00000 -0.00002 -0.00003 -0.00005 1.99767 A50 1.89655 -0.00001 -0.00001 -0.00006 -0.00007 1.89648 A51 1.96380 0.00001 0.00001 0.00007 0.00007 1.96387 A52 1.86646 0.00000 0.00003 0.00003 0.00006 1.86651 A53 1.95948 0.00000 -0.00005 0.00001 -0.00004 1.95944 A54 1.84682 -0.00001 -0.00004 -0.00009 -0.00013 1.84669 A55 1.92476 0.00000 0.00006 0.00004 0.00010 1.92486 A56 1.67981 0.00000 0.00000 0.00006 0.00006 1.67987 A57 1.86602 0.00000 0.00002 -0.00002 -0.00001 1.86601 A58 1.90549 0.00000 0.00006 -0.00009 -0.00002 1.90547 A59 1.91114 0.00001 -0.00004 0.00011 0.00007 1.91120 A60 1.92157 -0.00002 -0.00006 -0.00003 -0.00010 1.92148 A61 2.12616 0.00001 0.00002 -0.00001 0.00001 2.12618 A62 2.04943 0.00002 0.00006 0.00011 0.00017 2.04960 A63 1.89536 0.00000 -0.00002 -0.00003 -0.00004 1.89531 A64 1.86803 -0.00001 0.00001 -0.00002 -0.00001 1.86802 A65 1.89149 -0.00001 -0.00003 -0.00003 -0.00006 1.89143 A66 1.89940 -0.00001 -0.00001 -0.00002 -0.00004 1.89936 A67 1.85040 0.00000 -0.00001 -0.00003 -0.00004 1.85036 A68 2.15316 0.00001 0.00006 0.00004 0.00010 2.15326 A69 2.07284 -0.00001 -0.00005 -0.00004 -0.00009 2.07275 A70 2.05630 0.00000 0.00000 0.00000 -0.00001 2.05629 A71 2.10805 0.00000 0.00000 0.00000 -0.00001 2.10804 A72 2.09802 0.00000 0.00002 0.00000 0.00002 2.09804 A73 2.07666 0.00000 -0.00002 0.00000 -0.00001 2.07665 A74 2.12102 0.00000 0.00001 0.00000 0.00001 2.12104 A75 2.07981 0.00000 -0.00001 -0.00001 -0.00002 2.07978 A76 2.08236 0.00000 0.00000 0.00001 0.00001 2.08236 A77 2.10730 0.00000 0.00001 0.00001 0.00002 2.10732 A78 2.08138 0.00000 -0.00002 -0.00001 -0.00003 2.08135 A79 2.09449 0.00000 0.00001 0.00000 0.00001 2.09450 A80 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A81 2.09013 0.00000 0.00000 0.00001 0.00002 2.09015 A82 2.09782 0.00000 0.00000 -0.00001 -0.00001 2.09781 A83 2.07844 0.00000 -0.00001 0.00000 -0.00001 2.07843 A84 2.10253 0.00000 0.00001 0.00001 0.00002 2.10256 A85 2.10219 0.00000 -0.00001 -0.00001 -0.00001 2.10218 D1 1.32132 -0.00001 -0.00167 -0.00149 -0.00316 1.31816 D2 -1.78574 -0.00001 -0.00182 -0.00153 -0.00335 -1.78909 D3 -0.71882 -0.00001 -0.00162 -0.00140 -0.00302 -0.72184 D4 2.45731 0.00000 -0.00177 -0.00144 -0.00321 2.45410 D5 -2.85170 0.00000 -0.00154 -0.00129 -0.00282 -2.85452 D6 0.32443 0.00000 -0.00169 -0.00132 -0.00301 0.32142 D7 -2.93359 0.00001 -0.00007 0.00022 0.00015 -2.93344 D8 -0.25384 0.00000 0.00074 0.00023 0.00096 -0.25287 D9 0.24369 0.00001 -0.00022 0.00018 -0.00004 0.24365 D10 2.92345 0.00001 0.00058 0.00019 0.00077 2.92422 D11 -1.48935 0.00000 0.00032 0.00005 0.00037 -1.48898 D12 2.65641 0.00000 0.00030 0.00007 0.00037 2.65678 D13 0.58606 0.00001 0.00028 0.00013 0.00041 0.58647 D14 2.10796 0.00000 -0.00050 0.00002 -0.00047 2.10749 D15 -0.02947 0.00000 -0.00052 0.00004 -0.00048 -0.02994 D16 -2.09982 0.00001 -0.00054 0.00010 -0.00044 -2.10025 D17 -2.04692 0.00001 -0.00037 0.00044 0.00007 -2.04685 D18 1.12813 0.00001 -0.00041 0.00039 -0.00003 1.12811 D19 0.08105 -0.00001 -0.00033 0.00035 0.00001 0.08106 D20 -3.02708 -0.00001 -0.00038 0.00030 -0.00008 -3.02716 D21 2.15301 0.00000 -0.00031 0.00038 0.00008 2.15309 D22 -0.95512 0.00000 -0.00035 0.00033 -0.00002 -0.95514 D23 -1.03141 0.00002 0.00030 0.00020 0.00050 -1.03091 D24 1.12139 0.00001 0.00019 0.00030 0.00050 1.12189 D25 -3.11097 0.00001 0.00021 0.00023 0.00044 -3.11053 D26 3.09283 0.00000 0.00022 0.00017 0.00039 3.09322 D27 -1.03755 -0.00001 0.00012 0.00027 0.00039 -1.03716 D28 1.01327 -0.00001 0.00014 0.00020 0.00034 1.01361 D29 1.03397 0.00000 0.00025 0.00013 0.00037 1.03434 D30 -3.09641 -0.00001 0.00014 0.00023 0.00037 -3.09604 D31 -1.04559 0.00000 0.00016 0.00016 0.00032 -1.04527 D32 -3.07655 0.00000 0.00014 0.00018 0.00032 -3.07622 D33 -0.12628 0.00000 0.00024 -0.00048 -0.00024 -0.12653 D34 0.09863 -0.00001 0.00009 0.00014 0.00023 0.09885 D35 3.04889 -0.00001 0.00019 -0.00053 -0.00034 3.04855 D36 1.92369 -0.00001 0.00016 0.00003 0.00019 1.92388 D37 -0.21555 0.00000 0.00026 -0.00002 0.00024 -0.21531 D38 -2.27582 -0.00002 0.00029 -0.00010 0.00018 -2.27563 D39 -3.10378 -0.00001 0.00020 -0.00016 0.00004 -3.10374 D40 -1.13856 0.00000 0.00016 -0.00003 0.00013 -1.13844 D41 1.19267 0.00001 0.00025 -0.00013 0.00012 1.19279 D42 -3.09021 0.00000 -0.00088 -0.00055 -0.00143 -3.09164 D43 -1.00516 0.00000 -0.00083 -0.00058 -0.00141 -1.00657 D44 1.09739 0.00000 -0.00083 -0.00058 -0.00141 1.09599 D45 0.24724 0.00000 -0.00098 0.00013 -0.00086 0.24638 D46 2.33229 0.00000 -0.00093 0.00009 -0.00084 2.33145 D47 -1.84834 0.00000 -0.00093 0.00010 -0.00083 -1.84917 D48 -2.52455 0.00000 -0.00086 -0.00031 -0.00117 -2.52572 D49 0.61529 -0.00001 -0.00085 -0.00038 -0.00124 0.61405 D50 1.67147 0.00000 -0.00091 -0.00029 -0.00121 1.67027 D51 -1.47187 -0.00001 -0.00091 -0.00037 -0.00128 -1.47315 D52 -0.39692 0.00001 -0.00085 -0.00026 -0.00110 -0.39802 D53 2.74292 0.00000 -0.00084 -0.00033 -0.00117 2.74174 D54 2.81975 0.00000 0.00000 -0.00015 -0.00014 2.81961 D55 0.17585 0.00001 0.00006 0.00017 0.00023 0.17608 D56 -0.32366 -0.00001 0.00001 -0.00023 -0.00022 -0.32387 D57 -2.96756 -0.00001 0.00006 0.00009 0.00015 -2.96740 D58 -1.91072 0.00000 -0.00003 -0.00013 -0.00016 -1.91088 D59 2.19144 -0.00001 0.00003 -0.00014 -0.00011 2.19133 D60 0.07553 -0.00001 -0.00007 -0.00025 -0.00032 0.07521 D61 0.74251 -0.00001 -0.00008 -0.00047 -0.00054 0.74196 D62 -1.43852 -0.00002 -0.00002 -0.00048 -0.00050 -1.43902 D63 2.72875 -0.00003 -0.00012 -0.00058 -0.00070 2.72805 D64 -1.02913 0.00000 0.00031 0.00007 0.00037 -1.02876 D65 -2.95671 0.00000 0.00030 0.00004 0.00034 -2.95637 D66 0.94438 -0.00001 0.00036 -0.00001 0.00035 0.94473 D67 1.15443 0.00000 0.00028 0.00011 0.00039 1.15482 D68 -0.77314 0.00001 0.00027 0.00009 0.00036 -0.77278 D69 3.12795 0.00000 0.00033 0.00003 0.00036 3.12831 D70 -3.02823 0.00000 0.00030 0.00010 0.00041 -3.02782 D71 1.32738 0.00000 0.00029 0.00008 0.00037 1.32775 D72 -1.05472 0.00000 0.00035 0.00003 0.00038 -1.05434 D73 -1.00490 -0.00001 -0.00026 -0.00027 -0.00052 -1.00542 D74 1.14740 0.00000 -0.00027 -0.00024 -0.00051 1.14689 D75 3.13801 -0.00001 -0.00029 -0.00030 -0.00058 3.13743 D76 3.13214 0.00000 -0.00021 -0.00024 -0.00046 3.13168 D77 -0.99875 0.00000 -0.00023 -0.00022 -0.00045 -0.99920 D78 0.99186 0.00000 -0.00025 -0.00027 -0.00052 0.99134 D79 1.07737 0.00000 -0.00017 -0.00016 -0.00034 1.07703 D80 -3.05352 0.00001 -0.00019 -0.00013 -0.00032 -3.05384 D81 -1.06290 0.00000 -0.00021 -0.00019 -0.00040 -1.06330 D82 -0.51177 0.00000 0.00060 0.00036 0.00096 -0.51080 D83 2.67606 0.00000 0.00061 0.00040 0.00102 2.67708 D84 -2.66603 0.00000 0.00061 0.00033 0.00095 -2.66508 D85 0.52180 0.00000 0.00062 0.00038 0.00100 0.52280 D86 1.61237 0.00000 0.00065 0.00039 0.00104 1.61341 D87 -1.48298 0.00000 0.00066 0.00044 0.00110 -1.48189 D88 -3.09054 0.00000 -0.00001 0.00002 0.00001 -3.09052 D89 0.08366 0.00000 -0.00004 0.00003 -0.00001 0.08364 D90 0.00522 0.00000 -0.00002 -0.00002 -0.00004 0.00518 D91 -3.10377 0.00000 -0.00005 -0.00002 -0.00007 -3.10384 D92 3.08908 0.00000 -0.00001 0.00002 0.00001 3.08909 D93 -0.05141 0.00000 -0.00001 -0.00001 -0.00003 -0.05144 D94 -0.00885 0.00000 0.00000 0.00006 0.00005 -0.00880 D95 3.13385 0.00000 -0.00001 0.00003 0.00002 3.13387 D96 0.00198 0.00000 0.00002 -0.00001 0.00001 0.00198 D97 -3.13355 0.00000 -0.00001 0.00003 0.00002 -3.13353 D98 3.11136 0.00000 0.00005 -0.00002 0.00003 3.11139 D99 -0.02416 0.00000 0.00002 0.00002 0.00005 -0.02412 D100 0.00525 0.00000 0.00002 -0.00006 -0.00003 0.00522 D101 -3.14082 0.00000 -0.00001 -0.00002 -0.00003 -3.14085 D102 -3.13745 0.00000 0.00003 -0.00003 0.00000 -3.13745 D103 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00033 D104 -0.00572 0.00000 0.00001 0.00001 0.00002 -0.00571 D105 -3.14044 0.00000 -0.00002 0.00002 0.00000 -3.14044 D106 3.12976 0.00000 0.00003 -0.00003 0.00000 3.12976 D107 -0.00496 0.00000 0.00001 -0.00002 -0.00001 -0.00497 D108 0.00216 0.00000 -0.00003 0.00002 0.00000 0.00216 D109 3.13688 0.00000 0.00000 0.00001 0.00001 3.13689 D110 -3.13493 0.00000 0.00000 -0.00001 -0.00001 -3.13494 D111 -0.00021 0.00000 0.00003 -0.00002 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009011 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-1.120697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545585 -3.553715 -1.617105 2 6 0 0.669647 -3.140079 -0.815833 3 8 0 1.789903 -3.447569 -1.177276 4 7 0 0.408724 -2.465695 0.309471 5 6 0 1.433082 -1.771444 1.075019 6 6 0 2.152291 -2.702053 2.060766 7 8 0 2.107357 -2.534324 3.254098 8 6 0 0.794515 -0.601781 1.824682 9 8 0 0.192221 0.279459 0.911977 10 1 0 -0.527545 -2.098705 0.411621 11 7 0 2.866721 -3.690990 1.494711 12 6 0 3.527864 -4.686234 2.300484 13 1 0 2.789276 -3.815054 0.506685 14 6 0 -0.586753 4.954636 0.931641 15 6 0 -1.428220 3.974756 0.137763 16 8 0 -2.548134 4.253677 -0.207513 17 7 0 -0.817624 2.802644 -0.134943 18 6 0 -1.541243 1.599865 -0.526558 19 15 0 -1.461493 0.385384 0.859735 20 8 0 -1.966510 -0.937792 0.392225 21 8 0 -1.945550 1.005201 2.103171 22 6 0 -1.029272 1.009836 -1.846204 23 6 0 -1.055271 1.908287 -3.071660 24 6 0 -1.982861 2.929565 -3.252437 25 6 0 -0.141420 1.671152 -4.096224 26 6 0 -1.995394 3.678672 -4.419671 27 6 0 -0.154247 2.414587 -5.264246 28 6 0 -1.086304 3.425569 -5.432822 29 1 0 0.045302 2.631084 0.332225 30 1 0 -0.731116 -4.609148 -1.442205 31 1 0 2.175521 -1.384258 0.384518 32 1 0 0.082978 -0.967751 2.551974 33 1 0 1.561922 -0.068134 2.367960 34 1 0 4.080479 -5.348565 1.645884 35 1 0 4.219099 -4.222717 2.993381 36 1 0 0.463999 4.900738 0.667959 37 1 0 -0.012340 0.662658 -1.698356 38 1 0 -2.681747 3.168059 -2.474118 39 1 0 0.590819 0.890561 -3.976099 40 1 0 -2.718985 4.467874 -4.530453 41 1 0 0.565011 2.206525 -6.038105 42 1 0 -1.099289 4.010406 -6.336514 43 1 0 -1.621899 0.123325 -2.049188 44 1 0 -2.582217 1.874374 -0.617838 45 1 0 2.821291 -5.274634 2.877329 46 1 0 -0.323486 -3.426656 -2.669126 47 1 0 -1.427496 -2.987912 -1.349923 48 1 0 -0.685980 4.717070 1.986354 49 1 0 -0.955043 5.956850 0.762486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513248 0.000000 3 O 2.378912 1.216620 0.000000 4 N 2.409604 1.337605 2.254362 0.000000 5 C 3.786706 2.455874 2.830114 1.455114 0.000000 6 C 4.640108 3.265720 3.342460 2.482524 1.534599 7 O 5.639670 4.358703 4.535622 3.400131 2.405206 8 C 4.728180 3.664815 4.254534 2.432873 1.529011 9 O 4.651219 3.860894 4.561611 2.818821 2.402607 10 H 2.496620 2.006084 3.116824 1.010799 2.095533 11 N 4.620182 3.235622 2.891073 2.991303 2.432307 12 C 5.763948 4.502381 4.080394 4.315549 3.792872 13 H 3.962333 2.587948 1.992365 2.743482 2.517659 14 C 8.881995 8.375954 8.982932 7.512614 7.024275 15 C 7.780520 7.478721 8.196130 6.699496 6.487242 16 O 8.182452 8.086519 8.892030 7.359364 7.334647 17 N 6.532543 6.163728 6.852066 5.427414 5.239463 18 C 5.360972 5.238204 6.082479 4.585857 4.772565 19 P 4.742376 4.447266 5.423331 3.453860 3.616189 20 O 3.591586 3.641263 4.782568 2.825433 3.566288 21 O 6.048477 5.704664 6.673987 4.561478 4.492439 22 C 4.594827 4.601063 5.316359 4.335214 4.725701 23 C 5.675296 5.792245 6.353653 5.719008 6.076781 24 C 6.839079 7.057862 7.694666 6.893164 7.245346 25 C 5.797294 5.879348 6.200933 6.068469 6.408765 26 C 7.890739 8.159992 8.696259 8.117748 8.464623 27 C 7.005385 7.163902 7.405938 7.429698 7.760718 28 C 7.972608 8.216306 8.580342 8.361581 8.701048 29 H 6.511588 5.917277 6.501711 5.109770 4.675461 30 H 1.085795 2.124298 2.788367 2.993660 4.367234 31 H 4.014656 2.606033 2.616324 2.072851 1.085320 32 H 4.946061 4.050348 4.792744 2.716388 2.156409 33 H 5.698387 4.513263 4.903188 3.363858 2.142327 34 H 5.938775 4.750919 4.102530 4.855792 4.486690 35 H 6.663810 5.317972 4.888377 4.980909 4.177408 36 H 8.815813 8.179160 8.652002 7.375357 6.754467 37 H 4.250736 3.962923 4.518138 3.741023 3.963042 38 H 7.104922 7.333100 8.089746 7.002754 7.343492 39 H 5.158281 5.122456 5.300055 5.446442 5.771436 40 H 8.806655 9.119330 9.707116 9.015642 9.358956 41 H 7.345682 7.474573 7.556243 7.883260 8.195994 42 H 8.932824 9.205242 9.517697 9.401229 9.735169 43 H 3.855616 4.173985 5.015168 4.048423 4.762744 44 H 5.883074 5.979846 6.910244 5.351805 5.681582 45 H 5.873445 4.777588 4.565276 4.506053 4.177055 46 H 1.082691 2.122059 2.586981 3.214284 4.454647 47 H 1.081335 2.169428 3.254650 2.529428 3.942467 48 H 9.022778 8.451317 9.099444 7.456703 6.886347 49 H 9.812286 9.374691 9.987016 8.544258 8.094896 6 7 8 9 10 6 C 0.000000 7 O 1.205899 0.000000 8 C 2.512058 2.738887 0.000000 9 O 3.748467 4.131664 1.404412 0.000000 10 H 3.203940 3.900276 2.446501 2.534578 0.000000 11 N 1.344926 2.238292 3.734452 4.822550 3.902499 12 C 2.426239 2.749169 4.937645 6.141056 5.168119 13 H 2.014867 3.107018 4.005161 4.865593 3.735799 14 C 8.209883 8.290751 5.794756 4.739669 7.072732 15 C 7.816507 8.036166 5.360125 4.108583 6.145986 16 O 8.696049 8.929351 6.235270 4.955524 6.694689 17 N 6.628969 6.965941 4.246085 2.912438 4.940253 18 C 6.232410 6.685593 3.978862 2.611082 3.948060 19 P 4.902467 5.195610 2.644842 1.657926 2.691424 20 O 4.781336 5.228348 3.128593 2.532185 1.848977 21 O 5.526105 5.502629 3.188715 2.552589 3.808716 22 C 6.258185 6.957916 4.404420 3.103717 3.874601 23 C 7.608252 8.351900 5.804854 4.480925 5.335516 24 C 8.777514 9.429686 6.779482 5.394107 6.389583 25 C 7.892691 8.761864 6.410876 5.208666 5.889107 26 C 9.995651 10.692082 8.068323 6.690799 7.672943 27 C 9.227997 10.107856 7.762186 6.544047 7.261173 28 C 10.207356 11.008286 8.510488 7.196465 8.061472 29 H 5.989125 6.282584 3.638705 2.426487 4.765015 30 H 4.921571 5.866608 5.390649 5.503926 3.127369 31 H 2.132353 3.092213 2.143250 2.641902 2.796022 32 H 2.744293 2.654287 1.081282 2.063264 2.496579 33 H 2.716695 2.676720 1.081131 2.028987 3.509467 34 H 3.300614 3.794668 5.775939 6.879812 5.772250 35 H 2.730180 2.716265 5.119063 6.388863 5.805820 36 H 7.911553 8.041696 5.632492 4.635691 7.073972 37 H 5.489801 6.264232 3.829050 2.646229 3.513199 38 H 8.853887 9.394953 6.691470 5.298051 6.380194 39 H 7.196445 8.142817 5.993133 4.942228 5.425730 40 H 10.889507 11.529249 8.856288 7.459087 8.505673 41 H 9.602360 10.545118 8.352406 7.221925 7.831198 42 H 11.231394 12.045576 9.563676 8.254005 9.120606 43 H 6.254518 7.006803 4.622954 3.476192 3.491505 44 H 7.108739 7.511365 4.847635 3.547054 4.589860 45 H 2.780739 2.856739 5.201100 6.451555 5.232681 46 H 5.387616 6.464506 5.424404 5.179338 3.360967 47 H 4.952716 5.822194 4.550722 4.291316 2.168787 48 H 7.943847 7.873539 5.523421 4.649507 6.997119 49 H 9.290730 9.364105 6.870579 5.794077 8.074517 11 12 13 14 15 11 N 0.000000 12 C 1.441142 0.000000 13 H 0.998792 2.126542 0.000000 14 C 9.326863 10.571195 9.406680 0.000000 15 C 8.891090 10.210429 8.865919 1.516072 0.000000 16 O 9.764013 11.096387 9.700642 2.374032 1.204665 17 N 7.641823 8.994324 7.564083 2.412876 1.349460 18 C 7.176964 8.555878 7.010160 3.780460 2.468644 19 P 5.979420 7.258839 5.986432 4.652784 3.661412 20 O 5.670599 6.919567 5.559608 6.075804 4.948498 21 O 6.751473 7.898710 6.942781 4.337839 3.598432 22 C 6.959759 8.390931 6.587637 4.844966 3.589713 23 C 8.221051 9.661924 7.767995 5.052342 3.835333 24 C 9.480803 10.918032 9.077125 4.853507 3.590753 25 C 8.310237 9.736420 7.737843 6.021545 4.988897 26 C 10.626947 12.068079 10.164546 5.678811 4.602125 27 C 9.596240 11.009303 8.987570 6.710285 5.765313 28 C 10.689366 12.120063 10.135309 6.564601 5.608024 29 H 7.020000 8.339390 7.008034 2.481468 2.003631 30 H 4.734229 5.670324 4.101453 9.855047 8.755893 31 H 2.651659 4.050037 2.510058 6.936215 6.462729 32 H 4.035227 5.075194 4.428814 6.176462 5.704429 33 H 3.948436 5.019594 4.360064 5.648720 5.500881 34 H 2.060003 1.082851 2.305782 11.333540 10.933640 35 H 2.087504 1.082940 2.897281 10.562707 10.355932 36 H 8.959597 10.196197 9.022082 1.084672 2.172336 37 H 6.118735 7.558731 5.723737 5.066351 4.043024 38 H 9.673865 11.092611 9.358481 4.379503 3.007326 39 H 7.490000 8.895076 6.860859 6.479915 5.523825 40 H 11.578850 13.018545 11.149915 5.883690 4.868416 41 H 9.839811 11.216982 9.167391 7.579975 6.726140 42 H 11.677706 13.101139 11.099016 7.347131 6.482726 43 H 6.874295 8.280795 6.442188 5.770479 4.433259 44 H 8.070134 9.428216 7.904877 3.983814 2.512816 45 H 2.102766 1.085454 2.784125 10.956205 10.541100 46 H 5.252127 6.412212 4.463846 9.125836 7.992494 47 H 5.198708 6.384776 4.681061 8.306410 7.119829 48 H 9.141054 10.309087 9.330808 1.085681 2.125850 49 H 10.403021 11.650627 10.467831 1.081057 2.131402 16 17 18 19 20 16 O 0.000000 17 N 2.259519 0.000000 18 C 2.856281 1.457280 0.000000 19 P 4.157342 2.692043 1.844757 0.000000 20 O 5.258262 3.948254 2.732163 1.491443 0.000000 21 O 4.031744 3.084181 2.726272 1.471264 2.589014 22 C 3.938878 2.487443 1.533531 2.810491 3.111629 23 C 3.991595 3.079067 2.609375 4.235577 4.574825 24 C 3.368140 3.330564 3.064890 4.863603 5.314159 25 C 5.252026 4.174838 3.834984 5.287468 5.503065 26 C 4.287007 4.529179 4.436669 6.245232 6.668353 27 C 5.889270 5.186560 5.003321 6.582530 6.820441 28 C 5.488767 5.341137 5.254674 6.998554 7.331089 29 H 3.106450 0.996152 2.077991 2.755334 4.097300 30 H 9.131029 7.526691 6.328235 5.547768 4.286046 31 H 7.379006 5.172901 4.852771 4.072509 4.166031 32 H 6.465356 4.716619 4.325287 2.660835 2.977552 33 H 6.496436 4.490894 4.559615 3.409027 4.136383 34 H 11.814255 9.674965 9.198039 8.013092 7.588982 35 H 11.308864 9.192969 8.914817 7.619460 7.471178 36 H 3.202824 2.586350 4.042726 4.912506 6.330232 37 H 4.642013 2.769889 2.142198 2.953092 3.278834 38 H 2.516727 3.013341 2.748267 4.510751 5.058211 39 H 5.946917 4.516000 4.116812 5.277545 5.381921 40 H 4.331614 5.070372 5.063964 6.877654 7.349844 41 H 6.919415 6.092155 5.931399 7.416432 7.592396 42 H 6.302618 6.324358 6.305682 8.065852 8.397183 43 H 4.616220 3.389682 2.122517 2.925105 2.684255 44 H 2.414666 2.051502 1.080423 2.378304 3.050836 45 H 11.363788 9.357238 8.824788 7.378939 6.921487 46 H 8.366368 6.743177 5.598164 5.317854 4.273856 47 H 7.416303 5.947997 4.662464 4.032726 2.743832 48 H 2.914687 2.860465 4.094285 4.542487 6.013191 49 H 2.525794 3.282267 4.581330 5.595282 6.978269 21 22 23 24 25 21 O 0.000000 22 C 4.054276 0.000000 23 C 5.327949 1.519748 0.000000 24 C 5.690967 2.563627 1.391442 0.000000 25 C 6.490830 2.507630 1.393229 2.384635 0.000000 26 C 7.049638 3.831294 2.415622 1.386995 2.751723 27 C 7.711937 3.797632 2.423967 2.767022 1.384607 28 C 7.961638 4.324679 2.806812 2.409131 2.399433 29 H 3.121416 2.920395 3.649675 4.129448 4.535139 30 H 6.750219 5.641373 6.725858 7.853408 6.843518 31 H 5.064238 4.580230 5.764030 7.009184 5.897525 32 H 2.865117 4.948932 6.418136 7.290265 7.156305 33 H 3.677571 5.063150 6.351804 7.289757 6.907399 34 H 8.768835 8.873189 10.064445 11.370360 10.003632 35 H 8.131820 8.851361 10.109051 11.341503 10.198741 36 H 4.800100 4.867237 5.024709 5.024157 5.787417 37 H 4.278580 1.084685 2.127267 3.381862 2.604514 38 H 5.115810 2.789781 2.142313 1.072894 3.365297 39 H 6.588159 2.678689 2.136210 3.362299 1.076999 40 H 7.522849 4.692372 3.383416 2.131102 3.828061 41 H 8.603864 4.641749 3.393237 3.843746 2.134613 42 H 8.998650 5.401038 3.883312 3.385328 3.377651 43 H 4.257292 1.085501 2.133684 3.074587 2.962760 44 H 2.926549 2.160544 2.890321 2.900650 4.254170 45 H 7.922022 8.754037 10.100127 11.312065 10.278718 46 H 6.711726 4.567033 5.399923 6.595099 5.296924 47 H 5.304451 4.048070 5.203432 6.240555 5.559050 48 H 3.921496 5.343214 5.797339 5.685244 6.824362 49 H 5.224688 5.593186 5.576879 5.132297 6.529644 26 27 28 29 30 26 C 0.000000 27 C 2.387686 0.000000 28 C 1.384551 1.385364 0.000000 29 H 5.276589 5.604210 5.928533 0.000000 30 H 8.896723 8.017084 8.978188 7.494824 0.000000 31 H 8.130808 7.194969 8.222858 4.545717 4.710135 32 H 8.632075 8.519964 9.188333 4.228513 5.465893 33 H 8.530241 8.207297 8.948255 3.705420 6.355800 34 H 12.457857 11.222715 12.401175 9.037873 5.764935 35 H 12.490205 11.461604 12.555655 8.454403 6.657956 36 H 5.781526 6.461752 6.465222 2.332242 9.814226 37 H 4.520443 3.975546 4.767947 2.828654 5.326743 38 H 2.125320 3.839374 3.371303 3.949772 8.084229 39 H 3.828684 2.130047 3.370616 4.678533 6.197978 40 H 1.076427 3.366351 2.136895 5.887334 9.791897 41 H 3.367822 1.076791 2.139924 6.405579 8.321998 42 H 2.141808 2.142312 1.076505 6.905411 9.918998 43 H 4.289427 4.211946 4.758220 3.839211 4.853682 44 H 4.248976 5.270292 5.275229 2.894665 6.792806 45 H 12.514327 11.587200 12.649958 8.756943 5.632126 46 H 7.506356 6.394014 7.427846 6.770549 1.752080 47 H 7.361332 6.791914 7.610468 6.047469 1.766881 48 H 6.620422 7.625967 7.541380 2.760843 9.936569 49 H 5.755621 7.036363 6.693763 3.499505 10.795885 31 32 33 34 35 31 H 0.000000 32 H 3.041394 0.000000 33 H 2.458196 1.740818 0.000000 34 H 4.575547 5.999378 5.894698 0.000000 35 H 4.363396 5.281774 4.971146 1.761391 0.000000 36 H 6.520032 6.175261 5.365177 10.912537 10.136359 37 H 3.648968 4.553309 4.421231 8.004368 7.986511 38 H 7.244891 7.071791 7.206067 11.629058 11.495164 39 H 5.167308 6.806392 6.489163 9.094565 9.374630 40 H 9.075273 9.357232 9.299981 13.444044 13.426521 41 H 7.532434 9.170488 8.765263 11.334972 11.672843 42 H 9.219494 10.255976 9.974187 13.346873 13.532055 43 H 4.755642 5.026703 5.448355 8.724233 8.856232 44 H 5.853159 5.022812 5.464633 10.083986 9.822083 45 H 4.665421 5.114045 5.380809 1.762803 1.753244 46 H 4.443104 5.785440 6.340874 6.458170 7.302930 47 H 4.308332 4.646223 5.593245 6.699651 7.230012 48 H 6.926779 5.764409 5.300648 11.142354 10.246643 49 H 7.989691 7.227023 6.724068 12.407629 11.634957 36 37 38 39 40 36 H 0.000000 37 H 4.877260 0.000000 38 H 4.771849 3.742269 0.000000 39 H 6.137172 2.367246 4.260591 0.000000 40 H 6.110830 5.461352 2.432986 4.905026 0.000000 41 H 7.227744 4.642228 4.916095 2.446282 4.262786 42 H 7.231819 5.822490 4.258149 4.261626 2.468715 43 H 5.878566 1.733391 3.251807 3.032781 5.122049 44 H 4.482364 3.039744 2.264797 4.723766 4.696116 45 H 10.675970 8.013601 11.410543 9.484414 13.434521 46 H 9.005652 4.214463 7.006403 4.602444 8.457338 47 H 8.359450 3.930742 6.382236 5.100289 8.208073 48 H 1.759077 5.519886 5.126239 7.198836 6.831103 49 H 1.771437 5.913789 4.608087 7.107121 5.774404 41 42 43 44 45 41 H 0.000000 42 H 2.472434 0.000000 43 H 5.003375 5.810653 0.000000 44 H 6.276517 6.282115 2.457061 0.000000 45 H 11.855105 13.655689 8.552805 9.618856 0.000000 46 H 6.623608 8.328355 3.830478 6.116418 6.638359 47 H 7.275391 8.599434 3.194771 5.050857 6.414901 48 H 8.500574 8.363034 6.185793 4.296329 10.626803 49 H 7.913504 7.362422 6.510009 4.606474 12.036590 46 47 48 49 46 H 0.000000 47 H 1.775283 0.000000 48 H 9.387501 8.428959 0.000000 49 H 10.011244 9.202948 1.762754 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212821 2.673639 1.900740 2 6 0 -2.752973 2.001823 0.657028 3 8 0 -3.265273 2.654698 -0.232615 4 7 0 -2.658558 0.667635 0.642386 5 6 0 -2.886000 -0.131631 -0.552102 6 6 0 -4.371614 -0.454847 -0.760612 7 8 0 -4.792510 -1.584839 -0.748118 8 6 0 -2.074147 -1.423647 -0.454827 9 8 0 -0.708470 -1.121814 -0.327555 10 1 0 -2.048624 0.248481 1.330867 11 7 0 -5.159575 0.609017 -0.997545 12 6 0 -6.586855 0.462233 -1.132509 13 1 0 -4.754049 1.517668 -0.911017 14 6 0 3.256136 -3.358831 -1.647449 15 6 0 3.200707 -2.375082 -0.495217 16 8 0 4.028161 -2.394917 0.380080 17 7 0 2.170116 -1.505545 -0.548422 18 6 0 1.701024 -0.754696 0.609094 19 15 0 0.054873 -1.416512 1.114381 20 8 0 -0.558973 -0.506666 2.124221 21 8 0 0.138485 -2.869670 1.328760 22 6 0 1.666119 0.757039 0.353838 23 6 0 2.966354 1.427938 -0.057156 24 6 0 4.220995 0.967324 0.329913 25 6 0 2.907860 2.594866 -0.816067 26 6 0 5.370989 1.656007 -0.026436 27 6 0 4.053900 3.286714 -1.169726 28 6 0 5.296409 2.819184 -0.773723 29 1 0 1.470430 -1.686083 -1.234106 30 1 0 -3.050323 2.957138 2.530954 31 1 0 -2.546726 0.433722 -1.414186 32 1 0 -2.426613 -2.025254 0.371616 33 1 0 -2.219471 -2.001914 -1.356677 34 1 0 -7.012326 1.429684 -1.368262 35 1 0 -6.828466 -0.229638 -1.929816 36 1 0 2.923480 -2.916996 -2.580528 37 1 0 0.920297 0.962269 -0.406538 38 1 0 4.313029 0.054047 0.885392 39 1 0 1.948311 2.966892 -1.133538 40 1 0 6.329397 1.273481 0.279869 41 1 0 3.975520 4.186141 -1.756555 42 1 0 6.191869 3.349625 -1.048763 43 1 0 1.302937 1.224759 1.263590 44 1 0 2.372371 -0.981485 1.424676 45 1 0 -7.043786 0.092583 -0.219940 46 1 0 -1.698541 3.579789 1.606413 47 1 0 -1.547416 2.030767 2.460417 48 1 0 2.605241 -4.196344 -1.415905 49 1 0 4.268638 -3.721932 -1.755531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864954 0.1060681 0.0875555 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.1265823032 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1572.74080537 A.U. after 8 cycles Convg = 0.4821D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004796 -0.000011592 0.000043515 2 6 0.000015995 -0.000007341 -0.000027282 3 8 -0.000015146 0.000001202 0.000010165 4 7 -0.000021610 0.000019875 0.000023342 5 6 -0.000005498 -0.000002297 -0.000024215 6 6 0.000020044 -0.000012448 0.000023616 7 8 -0.000002113 -0.000004647 -0.000013081 8 6 -0.000006855 -0.000000030 -0.000002262 9 8 0.000063188 -0.000010799 -0.000002065 10 1 -0.000001900 -0.000001350 -0.000005964 11 7 -0.000010558 0.000017679 0.000040399 12 6 -0.000004332 -0.000014094 -0.000006235 13 1 -0.000001758 -0.000003564 -0.000019713 14 6 -0.000003183 0.000004920 -0.000028983 15 6 -0.000009636 0.000004212 0.000013971 16 8 0.000010709 -0.000000375 -0.000004065 17 7 0.000010807 -0.000010840 -0.000022220 18 6 0.000012139 0.000015868 0.000005474 19 15 -0.000049976 -0.000038167 -0.000001895 20 8 0.000011344 -0.000002025 -0.000005982 21 8 -0.000002633 0.000019012 0.000009296 22 6 -0.000004330 0.000008573 -0.000016087 23 6 -0.000008096 -0.000003704 -0.000000584 24 6 0.000002666 0.000004788 0.000001067 25 6 0.000004104 0.000000922 -0.000003992 26 6 0.000002099 -0.000001755 -0.000000844 27 6 0.000001758 -0.000003110 0.000005601 28 6 -0.000003414 -0.000000794 0.000005271 29 1 -0.000004760 0.000006973 0.000026030 30 1 0.000006549 0.000001145 -0.000009216 31 1 0.000004939 0.000005899 -0.000001737 32 1 -0.000003581 0.000002217 0.000001329 33 1 0.000004804 0.000000223 -0.000003213 34 1 -0.000004211 0.000009485 -0.000004325 35 1 0.000001199 0.000013300 -0.000002833 36 1 0.000002030 0.000001007 0.000003346 37 1 0.000004244 -0.000001505 0.000000395 38 1 -0.000000093 -0.000002638 0.000000553 39 1 0.000000162 -0.000001310 -0.000000246 40 1 -0.000001748 0.000001634 -0.000000878 41 1 0.000000463 -0.000000531 -0.000001815 42 1 -0.000000154 0.000001383 -0.000001466 43 1 -0.000001202 -0.000002572 0.000000211 44 1 -0.000007112 -0.000012115 0.000009903 45 1 -0.000001232 0.000003056 -0.000001521 46 1 0.000005272 0.000006635 -0.000021370 47 1 -0.000004816 0.000003200 -0.000005853 48 1 -0.000002211 -0.000005700 0.000012830 49 1 0.000002437 0.000002091 0.000003629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063188 RMS 0.000012736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040683 RMS 0.000008511 Search for a local minimum. Step number 35 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Trust test= 1.31D+00 RLast= 9.50D-03 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00034 0.00067 0.00194 0.00318 0.00386 Eigenvalues --- 0.00610 0.00663 0.00908 0.00938 0.01327 Eigenvalues --- 0.01487 0.01628 0.01797 0.01914 0.01970 Eigenvalues --- 0.01994 0.02001 0.02046 0.02059 0.02149 Eigenvalues --- 0.02158 0.02421 0.02572 0.02974 0.03476 Eigenvalues --- 0.03737 0.04046 0.04356 0.04657 0.04792 Eigenvalues --- 0.04890 0.05294 0.05330 0.05474 0.05739 Eigenvalues --- 0.05873 0.06027 0.06856 0.07109 0.07269 Eigenvalues --- 0.07382 0.07428 0.07510 0.07727 0.07937 Eigenvalues --- 0.08140 0.09866 0.10146 0.11555 0.12739 Eigenvalues --- 0.13662 0.15058 0.15204 0.15630 0.15843 Eigenvalues --- 0.15893 0.15964 0.15998 0.15999 0.16000 Eigenvalues --- 0.16004 0.16013 0.16050 0.16152 0.16294 Eigenvalues --- 0.16587 0.16684 0.16855 0.17146 0.17416 Eigenvalues --- 0.19214 0.20017 0.20322 0.20546 0.22002 Eigenvalues --- 0.22013 0.22355 0.22522 0.22693 0.23581 Eigenvalues --- 0.23818 0.24352 0.24723 0.24999 0.25372 Eigenvalues --- 0.25672 0.25902 0.26608 0.27426 0.28753 Eigenvalues --- 0.29407 0.29788 0.29943 0.30068 0.30431 Eigenvalues --- 0.32540 0.32703 0.32787 0.33667 0.33842 Eigenvalues --- 0.34818 0.34867 0.34913 0.35081 0.35401 Eigenvalues --- 0.38229 0.39295 0.40075 0.40890 0.42649 Eigenvalues --- 0.42868 0.43885 0.44413 0.45605 0.46429 Eigenvalues --- 0.46862 0.49317 0.50011 0.50030 0.50048 Eigenvalues --- 0.50056 0.50059 0.50064 0.50106 0.50463 Eigenvalues --- 0.50539 0.51117 0.52147 0.53117 0.55671 Eigenvalues --- 0.56408 0.57344 0.58481 0.60298 0.65976 Eigenvalues --- 0.73803 0.79674 0.87826 0.89222 0.91669 Eigenvalues --- 1.410011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.99935702D-08. Quartic linear search produced a step of 0.43311. Iteration 1 RMS(Cart)= 0.00073841 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85963 -0.00001 0.00001 -0.00003 -0.00002 2.85961 R2 2.05185 0.00000 -0.00001 -0.00001 -0.00002 2.05183 R3 2.04599 0.00002 0.00002 0.00004 0.00006 2.04605 R4 2.04343 0.00000 0.00001 0.00000 0.00001 2.04344 R5 2.29908 -0.00002 0.00001 -0.00001 0.00001 2.29909 R6 2.52771 0.00001 -0.00005 0.00002 -0.00003 2.52768 R7 2.74977 0.00000 -0.00003 0.00002 0.00000 2.74976 R8 1.91013 0.00000 -0.00002 0.00000 -0.00002 1.91012 R9 2.89997 0.00000 0.00001 0.00001 0.00002 2.89999 R10 2.88941 -0.00003 0.00001 -0.00001 0.00000 2.88941 R11 2.05096 0.00001 0.00000 0.00001 0.00001 2.05096 R12 2.27882 -0.00001 0.00001 -0.00001 0.00000 2.27882 R13 2.54154 -0.00003 -0.00002 -0.00003 -0.00006 2.54148 R14 2.65395 -0.00003 0.00000 -0.00005 -0.00006 2.65390 R15 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R16 2.04304 0.00000 0.00000 0.00001 0.00000 2.04305 R17 3.13303 0.00003 -0.00005 0.00006 0.00001 3.13304 R18 2.72336 -0.00002 0.00000 -0.00002 -0.00002 2.72335 R19 1.88744 0.00002 0.00000 0.00003 0.00003 1.88747 R20 2.04629 -0.00001 0.00000 -0.00001 -0.00001 2.04628 R21 2.04646 0.00000 0.00000 0.00000 0.00000 2.04647 R22 2.05121 0.00000 0.00002 0.00001 0.00002 2.05123 R23 2.86496 0.00000 0.00000 -0.00001 -0.00001 2.86495 R24 2.04973 0.00000 -0.00001 0.00000 -0.00001 2.04973 R25 2.05164 0.00001 0.00000 0.00002 0.00002 2.05166 R26 2.04290 0.00000 0.00002 0.00000 0.00002 2.04292 R27 2.27649 -0.00001 0.00001 -0.00001 0.00000 2.27649 R28 2.55011 0.00001 0.00000 0.00001 0.00001 2.55012 R29 2.75386 0.00001 -0.00008 0.00000 -0.00007 2.75379 R30 1.88245 0.00001 0.00000 0.00001 0.00001 1.88246 R31 3.48609 0.00000 0.00005 -0.00001 0.00004 3.48613 R32 2.89795 0.00001 -0.00001 0.00002 0.00000 2.89796 R33 2.04170 0.00000 0.00000 0.00001 0.00001 2.04172 R34 2.81842 0.00000 -0.00002 -0.00001 -0.00003 2.81839 R35 2.78029 0.00002 0.00000 0.00001 0.00002 2.78030 R36 2.87191 -0.00001 0.00001 -0.00001 0.00000 2.87191 R37 2.04976 0.00000 0.00002 0.00001 0.00003 2.04979 R38 2.05130 0.00000 0.00000 0.00001 0.00000 2.05130 R39 2.62945 0.00000 -0.00003 -0.00001 -0.00003 2.62941 R40 2.63282 0.00000 0.00003 0.00001 0.00004 2.63286 R41 2.62104 0.00000 0.00003 0.00000 0.00003 2.62107 R42 2.02748 0.00000 0.00001 0.00000 0.00001 2.02748 R43 2.61653 0.00000 -0.00002 -0.00001 -0.00004 2.61649 R44 2.03523 0.00000 0.00001 0.00000 0.00002 2.03525 R45 2.61642 0.00000 -0.00003 -0.00001 -0.00003 2.61639 R46 2.03415 0.00000 0.00001 0.00000 0.00001 2.03417 R47 2.61796 0.00000 0.00002 0.00001 0.00003 2.61799 R48 2.03484 0.00000 0.00001 0.00000 0.00001 2.03485 R49 2.03430 0.00000 0.00001 0.00000 0.00001 2.03431 A1 1.89402 0.00000 0.00003 0.00002 0.00005 1.89407 A2 1.89409 -0.00001 -0.00005 -0.00007 -0.00012 1.89397 A3 1.96178 0.00001 0.00004 0.00005 0.00009 1.96187 A4 1.88141 0.00000 -0.00004 -0.00004 -0.00008 1.88133 A5 1.90652 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-3.07622 -0.00001 0.00014 -0.00002 0.00012 -3.07610 D33 -0.12653 0.00000 -0.00011 -0.00018 -0.00028 -0.12681 D34 0.09885 0.00000 0.00010 -0.00003 0.00007 0.09893 D35 3.04855 0.00000 -0.00015 -0.00019 -0.00033 3.04822 D36 1.92388 -0.00002 0.00008 -0.00011 -0.00003 1.92385 D37 -0.21531 -0.00001 0.00010 -0.00015 -0.00004 -0.21536 D38 -2.27563 -0.00002 0.00008 -0.00014 -0.00006 -2.27569 D39 -3.10374 -0.00001 0.00002 -0.00005 -0.00003 -3.10378 D40 -1.13844 -0.00001 0.00006 -0.00007 -0.00001 -1.13845 D41 1.19279 0.00001 0.00005 0.00005 0.00010 1.19289 D42 -3.09164 0.00000 -0.00062 0.00041 -0.00021 -3.09185 D43 -1.00657 0.00000 -0.00061 0.00036 -0.00025 -1.00682 D44 1.09599 0.00000 -0.00061 0.00037 -0.00024 1.09575 D45 0.24638 0.00000 -0.00037 0.00058 0.00021 0.24659 D46 2.33145 0.00000 -0.00036 0.00053 0.00017 2.33162 D47 -1.84917 0.00000 -0.00036 0.00054 0.00018 -1.84899 D48 -2.52572 0.00000 -0.00050 -0.00009 -0.00060 -2.52631 D49 0.61405 0.00000 -0.00054 -0.00013 -0.00066 0.61339 D50 1.67027 0.00000 -0.00052 -0.00007 -0.00059 1.66968 D51 -1.47315 0.00000 -0.00055 -0.00010 -0.00066 -1.47381 D52 -0.39802 0.00000 -0.00048 -0.00005 -0.00053 -0.39855 D53 2.74174 0.00000 -0.00051 -0.00009 -0.00060 2.74115 D54 2.81961 0.00000 -0.00006 -0.00006 -0.00012 2.81949 D55 0.17608 0.00000 0.00010 0.00011 0.00021 0.17629 D56 -0.32387 0.00000 -0.00009 -0.00010 -0.00019 -0.32406 D57 -2.96740 0.00000 0.00007 0.00008 0.00014 -2.96726 D58 -1.91088 0.00000 -0.00007 -0.00013 -0.00020 -1.91108 D59 2.19133 -0.00001 -0.00005 -0.00015 -0.00020 2.19113 D60 0.07521 -0.00001 -0.00014 -0.00019 -0.00033 0.07488 D61 0.74196 -0.00001 -0.00024 -0.00032 -0.00055 0.74141 D62 -1.43902 -0.00001 -0.00021 -0.00034 -0.00055 -1.43957 D63 2.72805 -0.00002 -0.00030 -0.00038 -0.00068 2.72736 D64 -1.02876 -0.00001 0.00016 -0.00012 0.00005 -1.02871 D65 -2.95637 0.00000 0.00015 -0.00010 0.00004 -2.95632 D66 0.94473 -0.00001 0.00015 -0.00014 0.00001 0.94474 D67 1.15482 0.00000 0.00017 -0.00007 0.00010 1.15492 D68 -0.77278 0.00001 0.00016 -0.00006 0.00010 -0.77269 D69 3.12831 0.00000 0.00016 -0.00009 0.00007 3.12838 D70 -3.02782 -0.00001 0.00018 -0.00012 0.00006 -3.02776 D71 1.32775 0.00000 0.00016 -0.00010 0.00006 1.32781 D72 -1.05434 -0.00001 0.00017 -0.00014 0.00003 -1.05431 D73 -1.00542 0.00000 -0.00023 -0.00016 -0.00039 -1.00581 D74 1.14689 0.00000 -0.00022 -0.00015 -0.00037 1.14652 D75 3.13743 0.00000 -0.00025 -0.00016 -0.00041 3.13702 D76 3.13168 0.00000 -0.00020 -0.00017 -0.00037 3.13131 D77 -0.99920 0.00000 -0.00019 -0.00016 -0.00035 -0.99955 D78 0.99134 0.00000 -0.00023 -0.00017 -0.00040 0.99095 D79 1.07703 0.00000 -0.00015 -0.00009 -0.00024 1.07680 D80 -3.05384 0.00000 -0.00014 -0.00008 -0.00022 -3.05406 D81 -1.06330 0.00000 -0.00017 -0.00009 -0.00026 -1.06357 D82 -0.51080 0.00000 0.00042 0.00014 0.00055 -0.51025 D83 2.67708 0.00000 0.00044 0.00009 0.00053 2.67761 D84 -2.66508 0.00000 0.00041 0.00012 0.00053 -2.66455 D85 0.52280 0.00000 0.00043 0.00008 0.00051 0.52331 D86 1.61341 0.00000 0.00045 0.00013 0.00058 1.61399 D87 -1.48189 0.00000 0.00048 0.00008 0.00056 -1.48133 D88 -3.09052 0.00000 0.00001 -0.00001 -0.00001 -3.09053 D89 0.08364 0.00000 -0.00001 -0.00006 -0.00007 0.08357 D90 0.00518 0.00000 -0.00002 0.00003 0.00002 0.00520 D91 -3.10384 0.00000 -0.00003 -0.00002 -0.00005 -3.10388 D92 3.08909 0.00000 0.00000 0.00001 0.00002 3.08910 D93 -0.05144 0.00000 -0.00001 0.00004 0.00003 -0.05141 D94 -0.00880 0.00000 0.00002 -0.00003 -0.00001 -0.00881 D95 3.13387 0.00000 0.00001 -0.00001 0.00000 3.13387 D96 0.00198 0.00000 0.00000 -0.00002 -0.00002 0.00197 D97 -3.13353 0.00000 0.00001 -0.00004 -0.00003 -3.13356 D98 3.11139 0.00000 0.00001 0.00003 0.00004 3.11144 D99 -0.02412 0.00000 0.00002 0.00001 0.00003 -0.02409 D100 0.00522 0.00000 -0.00001 0.00002 0.00000 0.00522 D101 -3.14085 0.00000 -0.00001 0.00003 0.00002 -3.14083 D102 -3.13745 0.00000 0.00000 -0.00001 -0.00001 -3.13746 D103 -0.00033 0.00000 0.00000 0.00000 0.00001 -0.00032 D104 -0.00571 0.00000 0.00001 0.00000 0.00001 -0.00570 D105 -3.14044 0.00000 0.00000 -0.00001 0.00000 -3.14044 D106 3.12976 0.00000 0.00000 0.00002 0.00002 3.12978 D107 -0.00497 0.00000 0.00000 0.00001 0.00001 -0.00496 D108 0.00216 0.00000 0.00000 0.00000 0.00000 0.00215 D109 3.13689 0.00000 0.00000 0.00001 0.00001 3.13690 D110 -3.13494 0.00000 0.00000 -0.00001 -0.00002 -3.13496 D111 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005730 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-5.468009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545220 -3.553197 -1.617582 2 6 0 0.669830 -3.139891 -0.815882 3 8 0 1.790116 -3.447543 -1.177109 4 7 0 0.408765 -2.465503 0.309370 5 6 0 1.433048 -1.771384 1.075133 6 6 0 2.152114 -2.702043 2.060956 7 8 0 2.106872 -2.534473 3.254300 8 6 0 0.794465 -0.601748 1.824821 9 8 0 0.192238 0.279495 0.912118 10 1 0 -0.527523 -2.098567 0.411460 11 7 0 2.866704 -3.690830 1.494913 12 6 0 3.527659 -4.686250 2.300606 13 1 0 2.789225 -3.814877 0.506872 14 6 0 -0.586628 4.954564 0.932106 15 6 0 -1.427917 3.974832 0.137866 16 8 0 -2.547635 4.253982 -0.207863 17 7 0 -0.817395 2.802637 -0.134680 18 6 0 -1.541048 1.599984 -0.526475 19 15 0 -1.461479 0.385401 0.859767 20 8 0 -1.966465 -0.937741 0.392170 21 8 0 -1.945648 1.005300 2.103128 22 6 0 -1.029066 1.009961 -1.846123 23 6 0 -1.055315 1.908201 -3.071728 24 6 0 -1.982678 2.929684 -3.252390 25 6 0 -0.141857 1.670609 -4.096563 26 6 0 -1.995404 3.678558 -4.419789 27 6 0 -0.154877 2.413800 -5.264716 28 6 0 -1.086733 3.425009 -5.433181 29 1 0 0.045233 2.630944 0.332997 30 1 0 -0.729461 -4.609222 -1.444984 31 1 0 2.175606 -1.384193 0.384757 32 1 0 0.082883 -0.967706 2.552073 33 1 0 1.561869 -0.068119 2.368127 34 1 0 4.080258 -5.348505 1.645928 35 1 0 4.218880 -4.222846 2.993596 36 1 0 0.464326 4.900143 0.669353 37 1 0 -0.012039 0.663001 -1.698311 38 1 0 -2.681268 3.168494 -2.473898 39 1 0 0.590211 0.889833 -3.976520 40 1 0 -2.718842 4.467921 -4.530490 41 1 0 0.564056 2.205386 -6.038791 42 1 0 -1.099866 4.009661 -6.337000 43 1 0 -1.621512 0.123290 -2.048950 44 1 0 -2.582031 1.874494 -0.617717 45 1 0 2.820969 -5.274662 2.877317 46 1 0 -0.323524 -3.423624 -2.669412 47 1 0 -1.427685 -2.988879 -1.349072 48 1 0 -0.686876 4.717309 1.986804 49 1 0 -0.954338 5.956906 0.762389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513239 0.000000 3 O 2.378860 1.216624 0.000000 4 N 2.409629 1.337590 2.254363 0.000000 5 C 3.786703 2.455861 2.830124 1.455112 0.000000 6 C 4.640228 3.265742 3.342436 2.482593 1.534610 7 O 5.639736 4.358670 4.535572 3.400138 2.405227 8 C 4.728208 3.664835 4.254580 2.432887 1.529009 9 O 4.651103 3.860865 4.561676 2.818723 2.402558 10 H 2.496653 2.006086 3.116847 1.010791 2.095554 11 N 4.620367 3.235670 2.891008 2.991388 2.432254 12 C 5.764057 4.502323 4.080190 4.315582 3.792839 13 H 3.962361 2.587879 1.992221 2.743430 2.517539 14 C 8.881702 8.375820 8.982934 7.512390 7.024096 15 C 7.780230 7.478601 8.196130 6.699308 6.487110 16 O 8.182238 8.086478 8.892076 7.359300 7.334640 17 N 6.532206 6.163564 6.852045 5.427149 5.239256 18 C 5.360734 5.238144 6.082557 4.585694 4.772475 19 P 4.742293 4.447242 5.423393 3.453752 3.616129 20 O 3.591609 3.641278 4.782640 2.825354 3.566243 21 O 6.048536 5.704731 6.674107 4.561502 4.492475 22 C 4.594426 4.600969 5.316456 4.335015 4.725635 23 C 5.674646 5.792081 6.353743 5.718797 6.076821 24 C 6.838613 7.057769 7.694789 6.892979 7.245320 25 C 5.796223 5.878997 6.200904 6.068183 6.408906 26 C 7.890100 8.159832 8.696347 8.117540 8.464651 27 C 7.004213 7.163501 7.405867 7.429382 7.760860 28 C 7.971662 8.216014 8.580349 8.361312 8.701146 29 H 6.511297 5.917143 6.501771 5.109450 4.675177 30 H 1.085783 2.124316 2.787387 2.994804 4.368153 31 H 4.014578 2.606026 2.616380 2.072835 1.085324 32 H 4.946241 4.050434 4.792810 2.716488 2.156431 33 H 5.698374 4.513250 4.903192 3.363863 2.142320 34 H 5.938743 4.750737 4.102188 4.855714 4.486572 35 H 6.663936 5.317957 4.888228 4.980994 4.177443 36 H 8.815226 8.178649 8.651647 7.374647 6.753691 37 H 4.250544 3.963031 4.518405 3.741042 3.963142 38 H 7.104725 7.333117 8.089925 7.002629 7.343406 39 H 5.156967 5.121977 5.299935 5.446105 5.771625 40 H 8.806135 9.119223 9.707237 9.015461 9.358960 41 H 7.344308 7.474085 7.556109 7.882923 8.196204 42 H 8.931817 9.204926 9.517687 9.400954 9.735288 43 H 3.855002 4.173615 5.014994 4.047907 4.762355 44 H 5.882870 5.979793 6.910330 5.351627 5.681463 45 H 5.873567 4.777486 4.565019 4.506047 4.176979 46 H 1.082721 2.121987 2.587473 3.213625 4.453882 47 H 1.081340 2.169485 3.254871 2.529209 3.942443 48 H 9.022912 8.451704 9.100035 7.457010 6.886825 49 H 9.811916 9.374464 9.986858 8.544018 8.094682 6 7 8 9 10 6 C 0.000000 7 O 1.205901 0.000000 8 C 2.512013 2.738841 0.000000 9 O 3.748400 4.131592 1.404383 0.000000 10 H 3.203977 3.900229 2.446570 2.534539 0.000000 11 N 1.344896 2.238292 3.734360 4.822436 3.902556 12 C 2.426240 2.749239 4.937599 6.140973 5.168122 13 H 2.014817 3.106992 4.005029 4.865433 3.735725 14 C 8.209667 8.290550 5.794563 4.739548 7.072568 15 C 7.816365 8.036041 5.360027 4.108515 6.145872 16 O 8.696060 8.929397 6.235346 4.955584 6.694721 17 N 6.628748 6.965721 4.245889 2.912283 4.940050 18 C 6.232309 6.685456 3.978798 2.611039 3.947941 19 P 4.902368 5.195439 2.644820 1.657932 2.691347 20 O 4.781244 5.228137 3.128596 2.532194 1.848904 21 O 5.526103 5.502555 3.188773 2.552617 3.808781 22 C 6.258126 6.957833 4.404396 3.103717 3.874426 23 C 7.608311 8.351971 5.804974 4.481083 5.335293 24 C 8.777498 9.429657 6.779498 5.394153 6.389411 25 C 7.892871 8.762116 6.411169 5.209002 5.888777 26 C 9.995700 10.692150 8.068428 6.690938 7.672732 27 C 9.228191 10.108143 7.762494 6.544389 7.260805 28 C 10.207496 11.008491 8.510715 7.196725 8.061169 29 H 5.988784 6.282189 3.638294 2.426171 4.764711 30 H 4.922644 5.867933 5.392015 5.504999 3.128986 31 H 2.132351 3.092272 2.143258 2.641915 2.796060 32 H 2.744236 2.654131 1.081282 2.063230 2.496731 33 H 2.716670 2.676795 1.081134 2.028961 3.509532 34 H 3.300569 3.794719 5.775824 6.879648 5.772145 35 H 2.730235 2.716459 5.119083 6.388855 5.805887 36 H 7.910652 8.040736 5.631598 4.635015 7.073345 37 H 5.489915 6.264342 3.829164 2.646346 3.513277 38 H 8.853795 9.394806 6.691370 5.297969 6.380113 39 H 7.196682 8.143151 5.993504 4.942640 5.425333 40 H 10.889525 11.529268 8.856345 7.459176 8.505500 41 H 9.602640 10.545525 8.352813 7.222358 7.830792 42 H 11.231562 12.045825 9.563937 8.254295 9.120293 43 H 6.254125 7.006356 4.622632 3.475920 3.491000 44 H 7.108593 7.511146 4.847524 3.546969 4.589708 45 H 2.780681 2.856691 5.201019 6.451425 5.232631 46 H 5.387564 6.464347 5.423192 5.177495 3.359936 47 H 4.952325 5.821564 4.550818 4.291783 2.168507 48 H 7.944315 7.874003 5.523855 4.649945 6.997376 49 H 9.290517 9.363982 6.870445 5.793967 8.074402 11 12 13 14 15 11 N 0.000000 12 C 1.441134 0.000000 13 H 0.998807 2.126513 0.000000 14 C 9.326580 10.570973 9.406397 0.000000 15 C 8.890879 10.210266 8.865666 1.516067 0.000000 16 O 9.763941 11.096368 9.700485 2.374003 1.204666 17 N 7.641549 8.994084 7.563782 2.412898 1.349467 18 C 7.176837 8.555754 7.009978 3.780421 2.468613 19 P 5.979318 7.258731 5.986264 4.652725 3.661459 20 O 5.670544 6.919455 5.559465 6.075750 4.948543 21 O 6.751466 7.898724 6.942706 4.337616 3.598391 22 C 6.959668 8.390825 6.587488 4.845018 3.589673 23 C 8.221045 9.661905 7.767914 5.052790 3.835530 24 C 9.480748 10.917968 9.077015 4.853771 3.590812 25 C 8.310298 9.736466 7.737791 6.022432 4.989367 26 C 10.626931 12.068055 10.164459 5.679403 4.602395 27 C 9.596303 11.009355 8.987513 6.711370 5.765877 28 C 10.689402 12.120091 10.135247 6.565556 5.608501 29 H 7.019656 8.339071 7.007734 2.481410 2.003568 30 H 4.734854 5.670842 4.101448 9.855809 8.756669 31 H 2.651535 4.049952 2.509914 6.936092 6.462622 32 H 4.035177 5.075164 4.428715 6.176231 5.704349 33 H 3.948307 5.019564 4.359916 5.648500 5.500759 34 H 2.059953 1.082844 2.305695 11.333252 10.933383 35 H 2.087456 1.082943 2.897266 10.562552 10.355841 36 H 8.958671 10.195290 9.021260 1.084668 2.172387 37 H 6.118797 7.558789 5.723749 5.066237 4.042831 38 H 9.673768 11.092506 9.358353 4.379318 3.007055 39 H 7.490092 8.895146 6.860814 6.480864 5.524331 40 H 11.578818 13.018507 11.149824 5.884141 4.868591 41 H 9.839931 11.217092 9.167369 7.581257 6.726812 42 H 11.677760 13.101187 11.098964 7.348207 6.483264 43 H 6.873904 8.280356 6.441738 5.770519 4.433285 44 H 8.069990 9.428059 7.904684 3.983770 2.512828 45 H 2.102774 1.085465 2.784060 10.955941 10.540910 46 H 5.252671 6.413027 4.464422 9.123278 7.989847 47 H 5.198342 6.384094 4.680718 8.307193 7.120693 48 H 9.141482 10.309593 9.331221 1.085693 2.125791 49 H 10.402680 11.650373 10.467440 1.081066 2.131413 16 17 18 19 20 16 O 0.000000 17 N 2.259533 0.000000 18 C 2.856298 1.457241 0.000000 19 P 4.157582 2.691987 1.844779 0.000000 20 O 5.258496 3.948210 2.732203 1.491430 0.000000 21 O 4.031997 3.084017 2.726200 1.471273 2.589058 22 C 3.938733 2.487475 1.533533 2.810497 3.111625 23 C 3.991420 3.079428 2.609454 4.235627 4.574731 24 C 3.367802 3.330787 3.064922 4.863625 5.314136 25 C 5.252006 4.175447 3.835133 5.287566 5.502854 26 C 4.286770 4.529581 4.436756 6.245291 6.668283 27 C 5.889255 5.187234 5.003468 6.582620 6.820193 28 C 5.488660 5.341723 5.254796 6.998631 7.330909 29 H 3.106404 0.996156 2.077945 2.755019 4.097065 30 H 9.131956 7.527303 6.329026 5.549233 4.287783 31 H 7.378971 5.172757 4.852749 4.072528 4.166069 32 H 6.465516 4.716421 4.325233 2.660800 2.977568 33 H 6.496484 4.490677 4.559537 3.409027 4.136398 34 H 11.814113 9.674641 9.197821 8.012901 7.588782 35 H 11.308920 9.192801 8.914764 7.619426 7.471133 36 H 3.202958 2.586273 4.042595 4.912013 6.329808 37 H 4.641748 2.769762 2.142196 2.953252 3.279065 38 H 2.516160 3.013274 2.748233 4.510744 5.058306 39 H 5.946962 4.516626 4.116964 5.277647 5.381642 40 H 4.331304 5.070683 5.064030 6.877703 7.349819 41 H 6.919473 6.092918 5.931577 7.416552 7.592104 42 H 6.302543 6.324988 6.305821 8.065945 8.396993 43 H 4.616267 3.389681 2.122506 2.924884 2.683998 44 H 2.414773 2.051516 1.080429 2.378233 3.050812 45 H 11.363771 9.356954 8.824611 7.378766 6.921298 46 H 8.363703 6.740557 5.595640 5.315893 4.272254 47 H 7.417256 5.948854 4.663388 4.033098 2.743971 48 H 2.914388 2.860716 4.094374 4.542648 6.013302 49 H 2.525852 3.282209 4.581284 5.595385 6.978368 21 22 23 24 25 21 O 0.000000 22 C 4.054224 0.000000 23 C 5.327951 1.519747 0.000000 24 C 5.690887 2.563649 1.391426 0.000000 25 C 6.490952 2.507603 1.393248 2.384642 0.000000 26 C 7.049626 3.831315 2.415616 1.387010 2.751721 27 C 7.712059 3.797598 2.423966 2.767028 1.384588 28 C 7.961701 4.324670 2.806805 2.409132 2.399429 29 H 3.120848 2.920662 3.650440 4.129971 4.536324 30 H 6.752116 5.641444 6.725272 7.853176 6.841961 31 H 5.064307 4.580254 5.764200 7.009257 5.897853 32 H 2.865178 4.948912 6.418215 7.290266 7.156505 33 H 3.677653 5.063112 6.351970 7.289776 6.907826 34 H 8.768775 8.872976 10.064302 11.370185 10.003520 35 H 8.131903 8.851333 10.109156 11.341531 10.198980 36 H 4.799322 4.867377 5.025606 5.024998 5.788894 37 H 4.278662 1.084700 2.127257 3.381778 2.604561 38 H 5.115635 2.789828 2.142304 1.072897 3.365310 39 H 6.588326 2.678635 2.136230 3.362307 1.077007 40 H 7.522797 4.692404 3.383412 2.131116 3.828068 41 H 8.604050 4.641718 3.393250 3.843761 2.134608 42 H 8.998738 5.401036 3.883313 3.385340 3.377648 43 H 4.257084 1.085503 2.133673 3.074825 2.962480 44 H 2.926342 2.160578 2.890358 2.900715 4.254220 45 H 7.921990 8.753865 10.100012 11.311923 10.278625 46 H 6.709978 4.564238 5.396826 6.592205 5.293484 47 H 5.304662 4.049282 5.204575 6.241797 5.559937 48 H 3.921358 5.343487 5.797895 5.685408 6.825451 49 H 5.224813 5.593048 5.576977 5.132252 6.530075 26 27 28 29 30 26 C 0.000000 27 C 2.387687 0.000000 28 C 1.384534 1.385380 0.000000 29 H 5.277373 5.605495 5.929645 0.000000 30 H 8.896031 8.015194 8.976761 7.495423 0.000000 31 H 8.130955 7.195307 8.223119 4.545601 4.710434 32 H 8.632144 8.520170 9.188484 4.228002 5.467815 33 H 8.530392 8.207766 8.948600 3.704981 6.357013 34 H 12.457706 11.222600 12.401054 9.037523 5.764865 35 H 12.490308 11.461873 12.555867 8.454144 6.658555 36 H 5.782898 6.463628 6.467049 2.331961 9.814457 37 H 4.520372 3.975543 4.767904 2.828832 5.326838 38 H 2.125339 3.839385 3.371305 3.949865 8.084621 39 H 3.828691 2.130042 3.370626 4.679787 6.195952 40 H 1.076435 3.366365 2.136889 5.887963 9.791451 41 H 3.367824 1.076799 2.139941 6.407024 8.319563 42 H 2.141802 2.142328 1.076512 6.906589 9.917367 43 H 4.289592 4.211722 4.758188 3.839276 4.853576 44 H 4.249062 5.270344 5.275293 2.894580 6.793744 45 H 12.514206 11.587097 12.649854 8.756533 5.632997 46 H 7.503332 6.390584 7.424600 6.768178 1.752043 47 H 7.362495 6.792736 7.611450 6.048244 1.766982 48 H 6.620853 7.627170 7.542288 2.761156 9.937966 49 H 5.755837 7.036955 6.694260 3.499364 10.796579 31 32 33 34 35 31 H 0.000000 32 H 3.041416 0.000000 33 H 2.458145 1.740831 0.000000 34 H 4.575371 5.999292 5.894601 0.000000 35 H 4.363366 5.281794 4.971184 1.761401 0.000000 36 H 6.519382 6.174285 5.364146 10.911620 10.135468 37 H 3.649105 4.553458 4.421271 8.004313 7.986624 38 H 7.244867 7.071710 7.205907 11.628864 11.495106 39 H 5.167728 6.806641 6.489710 9.094461 9.374927 40 H 9.075380 9.357265 9.300058 13.443888 13.426589 41 H 7.532871 9.170768 8.765885 11.334895 11.673214 42 H 9.219782 10.256154 9.974585 13.346763 13.532304 43 H 4.755370 5.026396 5.448039 8.723695 8.855866 44 H 5.853128 5.022692 5.464514 10.083744 9.821992 45 H 4.665308 5.113978 5.380771 1.762834 1.753281 46 H 4.442171 5.784514 6.339631 6.459150 7.303551 47 H 4.308699 4.646061 5.593374 6.698902 7.229463 48 H 6.927386 5.764673 5.301187 11.142817 10.247265 49 H 7.989423 7.226967 6.723885 12.407261 11.634768 36 37 38 39 40 36 H 0.000000 37 H 4.877102 0.000000 38 H 4.772149 3.742167 0.000000 39 H 6.138613 2.367361 4.260604 0.000000 40 H 6.112098 5.461267 2.433001 4.905041 0.000000 41 H 7.229859 4.642263 4.916114 2.446288 4.262799 42 H 7.233853 5.822451 4.258162 4.261637 2.468716 43 H 5.878624 1.733390 3.252219 3.032298 5.122303 44 H 4.482343 3.039779 2.264883 4.723795 4.696209 45 H 10.674996 8.013623 11.410391 9.484323 13.434398 46 H 9.002953 4.211955 7.003800 4.598843 8.454446 47 H 8.360049 3.932207 6.383569 5.100961 8.209287 48 H 1.759083 5.520226 5.125846 7.200122 6.831267 49 H 1.771444 5.913409 4.607720 7.107610 5.774524 41 42 43 44 45 41 H 0.000000 42 H 2.472443 0.000000 43 H 5.003065 5.810625 0.000000 44 H 6.276576 6.282193 2.457181 0.000000 45 H 11.855031 13.655594 8.552289 9.618633 0.000000 46 H 6.620141 8.325120 3.827577 6.113948 6.639306 47 H 7.276050 8.600376 3.195779 5.051712 6.413909 48 H 8.502046 8.364033 6.185941 4.296131 10.627204 49 H 7.914258 7.363034 6.509979 4.606535 12.036361 46 47 48 49 46 H 0.000000 47 H 1.775239 0.000000 48 H 9.385476 8.429840 0.000000 49 H 10.008473 9.203771 1.762762 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212153 2.674169 1.899993 2 6 0 -2.752753 2.002020 0.656667 3 8 0 -3.265275 2.654738 -0.232970 4 7 0 -2.658326 0.667844 0.642256 5 6 0 -2.886009 -0.131649 -0.552031 6 6 0 -4.371662 -0.454871 -0.760336 7 8 0 -4.792630 -1.584833 -0.747397 8 6 0 -2.074250 -1.423715 -0.454638 9 8 0 -0.708582 -1.121938 -0.327474 10 1 0 -2.048411 0.248785 1.330798 11 7 0 -5.159520 0.608968 -0.997552 12 6 0 -6.586837 0.462367 -1.132238 13 1 0 -4.753909 1.517603 -0.911080 14 6 0 3.255599 -3.359496 -1.647291 15 6 0 3.200461 -2.375366 -0.495375 16 8 0 4.028246 -2.394845 0.379617 17 7 0 2.169805 -1.505894 -0.548525 18 6 0 1.700971 -0.754829 0.608907 19 15 0 0.054808 -1.416456 1.114480 20 8 0 -0.558915 -0.506427 2.124210 21 8 0 0.138488 -2.869592 1.329038 22 6 0 1.666146 0.756887 0.353517 23 6 0 2.966414 1.427863 -0.057243 24 6 0 4.221052 0.967060 0.329554 25 6 0 2.907899 2.595104 -0.815705 26 6 0 5.371050 1.655866 -0.026601 27 6 0 4.053919 3.287050 -1.169166 28 6 0 5.296455 2.819321 -0.773421 29 1 0 1.469867 -1.686889 -1.233838 30 1 0 -3.049504 2.960277 2.529206 31 1 0 -2.546821 0.433524 -1.414272 32 1 0 -2.426691 -2.025213 0.371894 33 1 0 -2.219648 -2.002064 -1.356426 34 1 0 -7.012155 1.429854 -1.368084 35 1 0 -6.828627 -0.229590 -1.929420 36 1 0 2.922018 -2.918264 -2.580321 37 1 0 0.920473 0.962048 -0.407046 38 1 0 4.313094 0.053584 0.884709 39 1 0 1.948327 2.967281 -1.132960 40 1 0 6.329471 1.273197 0.279514 41 1 0 3.975534 4.186723 -1.755629 42 1 0 6.191912 3.349858 -1.048310 43 1 0 1.302733 1.224667 1.263148 44 1 0 2.372306 -0.981623 1.424506 45 1 0 -7.043672 0.092917 -0.219525 46 1 0 -1.695788 3.578907 1.604866 47 1 0 -1.548354 2.030703 2.460902 48 1 0 2.605317 -4.197260 -1.414883 49 1 0 4.268218 -3.722121 -1.755958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864837 0.1060735 0.0875542 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.1336224026 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1572.74080544 A.U. after 7 cycles Convg = 0.6390D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009382 -0.000002438 0.000025952 2 6 0.000012410 -0.000009829 -0.000023227 3 8 -0.000011379 0.000003734 0.000009639 4 7 -0.000008273 0.000008148 0.000028046 5 6 0.000003560 0.000005441 -0.000009657 6 6 -0.000006611 -0.000009222 0.000026155 7 8 0.000004223 -0.000001789 -0.000016489 8 6 -0.000001996 -0.000005885 -0.000003812 9 8 0.000046392 0.000000949 -0.000005815 10 1 -0.000004987 0.000005254 -0.000004891 11 7 -0.000005495 -0.000003114 0.000010133 12 6 -0.000007765 -0.000005252 0.000001645 13 1 0.000003683 -0.000000039 -0.000009671 14 6 -0.000008341 0.000003539 -0.000011916 15 6 -0.000005389 0.000011523 -0.000008718 16 8 0.000005597 -0.000004252 0.000002677 17 7 0.000023416 0.000019482 -0.000003880 18 6 -0.000010442 -0.000021910 0.000004715 19 15 -0.000042501 0.000002709 -0.000015034 20 8 0.000005261 -0.000010561 0.000001644 21 8 0.000001355 0.000001907 0.000007235 22 6 0.000003637 0.000001859 -0.000010179 23 6 0.000002163 -0.000003728 -0.000000423 24 6 -0.000005527 0.000005082 -0.000000640 25 6 0.000002832 -0.000003906 0.000004487 26 6 -0.000005207 0.000001812 0.000005595 27 6 0.000000805 0.000002988 -0.000004456 28 6 0.000003954 -0.000002543 -0.000003760 29 1 -0.000003492 0.000002493 0.000015918 30 1 0.000006713 0.000000097 -0.000005394 31 1 0.000001564 0.000006963 0.000000670 32 1 -0.000000111 -0.000001869 0.000003057 33 1 0.000004162 -0.000002294 -0.000000503 34 1 -0.000000034 0.000002390 -0.000000828 35 1 0.000001067 0.000004527 0.000000596 36 1 0.000001566 -0.000001020 0.000000485 37 1 -0.000004334 0.000001739 0.000001928 38 1 0.000004046 -0.000001626 -0.000001386 39 1 -0.000003285 0.000002986 -0.000000784 40 1 0.000002728 -0.000002092 -0.000000343 41 1 -0.000002577 0.000000724 0.000002435 42 1 -0.000000189 -0.000001193 0.000003000 43 1 -0.000002137 -0.000000154 -0.000000830 44 1 -0.000003514 -0.000006306 -0.000000084 45 1 0.000006603 0.000006356 -0.000005221 46 1 -0.000000586 0.000003619 -0.000010582 47 1 0.000001180 -0.000001330 -0.000009003 48 1 0.000001539 0.000000177 0.000007130 49 1 0.000003100 -0.000004144 0.000004383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046392 RMS 0.000009161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034593 RMS 0.000006054 Search for a local minimum. Step number 36 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Trust test= 1.34D+00 RLast= 6.70D-03 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00034 0.00058 0.00199 0.00293 0.00393 Eigenvalues --- 0.00609 0.00668 0.00898 0.00956 0.01268 Eigenvalues --- 0.01488 0.01545 0.01630 0.01914 0.01971 Eigenvalues --- 0.01996 0.02002 0.02046 0.02061 0.02149 Eigenvalues --- 0.02157 0.02433 0.02546 0.02957 0.03428 Eigenvalues --- 0.03738 0.04057 0.04433 0.04658 0.04779 Eigenvalues --- 0.04891 0.05271 0.05310 0.05531 0.05779 Eigenvalues --- 0.05843 0.06035 0.06735 0.07102 0.07281 Eigenvalues --- 0.07383 0.07425 0.07500 0.07717 0.07995 Eigenvalues --- 0.08042 0.09858 0.10142 0.11568 0.12719 Eigenvalues --- 0.13690 0.15014 0.15196 0.15659 0.15814 Eigenvalues --- 0.15890 0.15970 0.15998 0.15999 0.16000 Eigenvalues --- 0.16003 0.16018 0.16056 0.16157 0.16342 Eigenvalues --- 0.16443 0.16678 0.17022 0.17164 0.17373 Eigenvalues --- 0.19206 0.20091 0.20439 0.20989 0.22002 Eigenvalues --- 0.22006 0.22346 0.22519 0.22861 0.23610 Eigenvalues --- 0.23830 0.24402 0.24706 0.25004 0.25330 Eigenvalues --- 0.25707 0.26068 0.26626 0.27480 0.28761 Eigenvalues --- 0.29399 0.29638 0.29933 0.30244 0.30561 Eigenvalues --- 0.32622 0.32703 0.32761 0.33660 0.33870 Eigenvalues --- 0.34817 0.34867 0.34908 0.35116 0.35365 Eigenvalues --- 0.38453 0.39322 0.40353 0.41549 0.42791 Eigenvalues --- 0.43152 0.44165 0.44684 0.45490 0.46470 Eigenvalues --- 0.46920 0.48778 0.50017 0.50031 0.50048 Eigenvalues --- 0.50055 0.50060 0.50066 0.50110 0.50261 Eigenvalues --- 0.50543 0.51124 0.51583 0.53173 0.55259 Eigenvalues --- 0.56682 0.57218 0.59159 0.59525 0.65819 Eigenvalues --- 0.74451 0.80098 0.87796 0.89242 0.91177 Eigenvalues --- 1.362581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06339350D-08. Quartic linear search produced a step of 0.56263. Iteration 1 RMS(Cart)= 0.00054560 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85961 0.00000 -0.00001 0.00001 0.00000 2.85961 R2 2.05183 0.00000 -0.00001 -0.00001 -0.00002 2.05181 R3 2.04605 0.00001 0.00003 0.00002 0.00005 2.04609 R4 2.04344 0.00000 0.00001 -0.00001 0.00000 2.04343 R5 2.29909 -0.00001 0.00000 -0.00001 0.00000 2.29908 R6 2.52768 0.00001 -0.00002 0.00001 0.00000 2.52768 R7 2.74976 0.00000 0.00000 -0.00001 -0.00002 2.74975 R8 1.91012 0.00001 -0.00001 0.00001 0.00000 1.91012 R9 2.89999 0.00001 0.00001 0.00003 0.00005 2.90004 R10 2.88941 -0.00002 0.00000 -0.00002 -0.00002 2.88939 R11 2.05096 0.00000 0.00000 0.00000 0.00001 2.05097 R12 2.27882 -0.00002 0.00000 -0.00001 -0.00001 2.27882 R13 2.54148 0.00000 -0.00003 0.00000 -0.00003 2.54145 R14 2.65390 0.00000 -0.00003 0.00003 0.00000 2.65390 R15 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R16 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R17 3.13304 0.00003 0.00001 0.00008 0.00009 3.13313 R18 2.72335 -0.00001 -0.00001 0.00000 -0.00001 2.72334 R19 1.88747 0.00001 0.00002 0.00001 0.00002 1.88749 R20 2.04628 0.00000 -0.00001 0.00000 -0.00001 2.04627 R21 2.04647 0.00000 0.00000 0.00001 0.00001 2.04647 R22 2.05123 -0.00001 0.00001 -0.00002 0.00000 2.05123 R23 2.86495 0.00000 0.00000 -0.00001 -0.00002 2.86494 R24 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R25 2.05166 0.00001 0.00001 0.00001 0.00002 2.05168 R26 2.04292 -0.00001 0.00001 -0.00001 0.00000 2.04292 R27 2.27649 -0.00001 0.00000 0.00000 0.00000 2.27649 R28 2.55012 0.00000 0.00001 0.00000 0.00001 2.55013 R29 2.75379 0.00003 -0.00004 0.00007 0.00002 2.75381 R30 1.88246 0.00000 0.00000 0.00000 0.00001 1.88247 R31 3.48613 0.00000 0.00002 -0.00001 0.00002 3.48614 R32 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 R33 2.04172 0.00000 0.00001 0.00000 0.00001 2.04172 R34 2.81839 0.00001 -0.00001 0.00000 -0.00002 2.81838 R35 2.78030 0.00001 0.00001 0.00000 0.00001 2.78031 R36 2.87191 0.00000 0.00000 0.00000 0.00000 2.87190 R37 2.04979 0.00000 0.00002 -0.00001 0.00001 2.04979 R38 2.05130 0.00000 0.00000 0.00000 0.00001 2.05131 R39 2.62941 0.00000 -0.00002 0.00000 -0.00001 2.62940 R40 2.63286 0.00000 0.00002 0.00000 0.00002 2.63287 R41 2.62107 0.00000 0.00002 -0.00001 0.00001 2.62108 R42 2.02748 0.00000 0.00000 -0.00001 0.00000 2.02748 R43 2.61649 0.00000 -0.00002 0.00001 -0.00001 2.61648 R44 2.03525 0.00000 0.00001 -0.00001 0.00000 2.03525 R45 2.61639 0.00000 -0.00002 0.00000 -0.00001 2.61638 R46 2.03417 0.00000 0.00001 0.00000 0.00000 2.03417 R47 2.61799 0.00000 0.00002 -0.00001 0.00001 2.61800 R48 2.03485 0.00000 0.00001 -0.00001 0.00000 2.03486 R49 2.03431 0.00000 0.00001 0.00000 0.00000 2.03432 A1 1.89407 0.00000 0.00003 0.00000 0.00002 1.89409 A2 1.89397 0.00000 -0.00007 -0.00002 -0.00008 1.89389 A3 1.96187 0.00001 0.00005 0.00006 0.00011 1.96198 A4 1.88133 0.00000 -0.00005 -0.00004 -0.00009 1.88124 A5 1.90669 0.00000 0.00010 0.00006 0.00016 1.90685 A6 1.92397 -0.00001 -0.00007 -0.00006 -0.00013 1.92384 A7 2.10947 0.00000 -0.00004 -0.00001 -0.00005 2.10942 A8 2.01161 0.00001 0.00003 0.00005 0.00008 2.01169 A9 2.16155 -0.00001 0.00001 -0.00003 -0.00003 2.16153 A10 2.14818 -0.00001 0.00000 -0.00006 -0.00006 2.14811 A11 2.03620 0.00000 0.00002 0.00000 0.00002 2.03622 A12 2.01055 0.00001 0.00003 0.00000 0.00002 2.01057 A13 1.95909 0.00000 0.00004 0.00002 0.00006 1.95915 A14 1.90598 -0.00001 0.00001 -0.00002 -0.00001 1.90597 A15 1.89340 0.00001 -0.00001 0.00002 0.00001 1.89341 A16 1.92264 0.00001 -0.00003 0.00002 -0.00001 1.92263 A17 1.88010 0.00000 -0.00001 0.00000 -0.00001 1.88009 A18 1.90152 0.00000 0.00001 -0.00006 -0.00005 1.90147 A19 2.13395 0.00000 0.00001 0.00000 0.00001 2.13395 A20 2.00916 -0.00001 -0.00003 0.00002 -0.00001 2.00915 A21 2.13957 0.00000 0.00002 -0.00002 0.00000 2.13957 A22 1.91820 -0.00002 -0.00002 0.00003 0.00001 1.91821 A23 1.92380 0.00000 0.00002 -0.00001 0.00001 1.92381 A24 1.90447 0.00001 0.00000 -0.00005 -0.00006 1.90442 A25 1.94688 0.00001 -0.00001 0.00002 0.00001 1.94689 A26 1.89785 0.00001 0.00000 0.00002 0.00001 1.89787 A27 1.87149 0.00000 0.00001 -0.00001 0.00000 1.87149 A28 2.08098 -0.00003 0.00000 0.00000 0.00000 2.08098 A29 2.11322 0.00000 0.00003 0.00002 0.00005 2.11327 A30 2.05606 0.00000 -0.00003 0.00001 -0.00002 2.05603 A31 2.09767 0.00000 -0.00003 0.00001 -0.00002 2.09765 A32 1.89492 0.00000 -0.00003 0.00001 -0.00002 1.89490 A33 1.93363 -0.00001 -0.00003 -0.00001 -0.00004 1.93359 A34 1.95290 0.00000 0.00001 -0.00001 -0.00001 1.95289 A35 1.89955 0.00000 0.00001 0.00000 0.00001 1.89957 A36 1.89857 0.00000 0.00002 0.00000 0.00003 1.89860 A37 1.88339 0.00000 0.00002 0.00000 0.00002 1.88341 A38 1.95880 0.00000 0.00005 0.00000 0.00005 1.95885 A39 1.89280 0.00000 -0.00005 0.00000 -0.00005 1.89275 A40 1.90517 0.00000 0.00001 0.00002 0.00002 1.90520 A41 1.89002 0.00000 0.00000 -0.00001 -0.00001 1.89000 A42 1.91565 0.00000 0.00000 0.00000 0.00001 1.91565 A43 1.90045 0.00000 -0.00001 -0.00001 -0.00002 1.90043 A44 2.11342 0.00000 -0.00002 0.00000 -0.00002 2.11340 A45 1.99994 0.00000 0.00001 -0.00001 0.00000 1.99994 A46 2.16982 0.00000 0.00001 0.00001 0.00002 2.16984 A47 2.14899 0.00000 0.00000 -0.00002 -0.00002 2.14898 A48 2.03384 0.00000 -0.00007 -0.00001 -0.00008 2.03376 A49 1.99765 0.00001 -0.00001 0.00000 -0.00001 1.99763 A50 1.89643 0.00000 -0.00003 -0.00002 -0.00004 1.89639 A51 1.96395 0.00000 0.00004 0.00000 0.00005 1.96400 A52 1.86657 0.00000 0.00003 0.00000 0.00004 1.86661 A53 1.95943 0.00000 -0.00001 0.00001 0.00001 1.95943 A54 1.84657 0.00000 -0.00007 0.00001 -0.00006 1.84652 A55 1.92490 0.00000 0.00002 -0.00002 0.00001 1.92491 A56 1.67982 0.00000 -0.00003 0.00002 -0.00001 1.67981 A57 1.86603 -0.00001 0.00001 -0.00002 -0.00001 1.86602 A58 1.90548 0.00000 0.00001 -0.00002 -0.00001 1.90548 A59 1.91124 0.00001 0.00002 0.00003 0.00005 1.91128 A60 1.92137 0.00000 -0.00006 0.00001 -0.00005 1.92133 A61 2.12624 0.00000 0.00004 -0.00002 0.00002 2.12626 A62 2.04970 -0.00001 0.00005 0.00001 0.00007 2.04977 A63 1.89529 0.00000 -0.00001 -0.00001 -0.00003 1.89527 A64 1.86800 0.00000 -0.00001 -0.00001 -0.00002 1.86798 A65 1.89141 0.00000 -0.00002 0.00001 -0.00001 1.89140 A66 1.89935 0.00000 -0.00001 0.00000 -0.00001 1.89933 A67 1.85034 0.00000 -0.00001 0.00001 -0.00001 1.85033 A68 2.15331 0.00000 0.00003 0.00000 0.00003 2.15333 A69 2.07269 0.00000 -0.00003 0.00000 -0.00003 2.07266 A70 2.05630 0.00000 0.00000 0.00000 0.00001 2.05631 A71 2.10804 0.00000 0.00000 0.00000 -0.00001 2.10803 A72 2.09805 0.00000 0.00000 -0.00001 0.00000 2.09804 A73 2.07665 0.00000 0.00000 0.00001 0.00001 2.07666 A74 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A75 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A76 2.08237 0.00000 0.00000 0.00000 0.00001 2.08238 A77 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A78 2.08134 0.00000 -0.00001 0.00001 0.00000 2.08134 A79 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A80 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A81 2.09016 0.00000 0.00001 0.00000 0.00001 2.09017 A82 2.09780 0.00000 0.00000 0.00000 -0.00001 2.09780 A83 2.07843 0.00000 0.00000 0.00000 0.00000 2.07844 A84 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A85 2.10217 0.00000 -0.00001 0.00000 0.00000 2.10216 D1 1.31560 -0.00001 -0.00144 -0.00086 -0.00230 1.31330 D2 -1.79179 -0.00001 -0.00152 -0.00086 -0.00238 -1.79416 D3 -0.72427 0.00000 -0.00136 -0.00080 -0.00216 -0.72643 D4 2.45153 0.00000 -0.00144 -0.00080 -0.00224 2.44929 D5 -2.85678 0.00000 -0.00127 -0.00075 -0.00201 -2.85879 D6 0.31902 0.00000 -0.00135 -0.00074 -0.00209 0.31693 D7 -2.93326 0.00000 0.00010 0.00006 0.00016 -2.93310 D8 -0.25247 0.00000 0.00023 -0.00010 0.00013 -0.25234 D9 0.24368 0.00000 0.00002 0.00007 0.00009 0.24377 D10 2.92448 0.00000 0.00014 -0.00009 0.00005 2.92453 D11 -1.48888 0.00000 0.00005 0.00000 0.00006 -1.48883 D12 2.65689 0.00000 0.00006 -0.00003 0.00003 2.65692 D13 0.58657 0.00000 0.00006 0.00004 0.00009 0.58666 D14 2.10736 0.00000 -0.00007 0.00016 0.00009 2.10745 D15 -0.03005 0.00000 -0.00006 0.00013 0.00007 -0.02998 D16 -2.10037 0.00001 -0.00007 0.00019 0.00013 -2.10024 D17 -2.04667 0.00000 0.00010 0.00003 0.00014 -2.04653 D18 1.12824 0.00001 0.00007 0.00011 0.00019 1.12843 D19 0.08128 -0.00001 0.00012 0.00004 0.00016 0.08144 D20 -3.02700 0.00000 0.00009 0.00012 0.00022 -3.02678 D21 2.15327 0.00000 0.00010 -0.00001 0.00009 2.15336 D22 -0.95501 0.00000 0.00007 0.00007 0.00014 -0.95487 D23 -1.03078 0.00000 0.00007 0.00000 0.00008 -1.03071 D24 1.12201 0.00000 0.00007 0.00004 0.00011 1.12212 D25 -3.11037 0.00000 0.00009 0.00000 0.00008 -3.11029 D26 3.09329 0.00000 0.00004 -0.00003 0.00001 3.09330 D27 -1.03711 0.00000 0.00003 0.00001 0.00004 -1.03707 D28 1.01370 0.00000 0.00005 -0.00003 0.00002 1.01371 D29 1.03446 0.00000 0.00007 -0.00001 0.00006 1.03452 D30 -3.09593 0.00000 0.00006 0.00002 0.00008 -3.09585 D31 -1.04513 0.00000 0.00008 -0.00002 0.00006 -1.04507 D32 -3.07610 -0.00001 0.00007 -0.00030 -0.00023 -3.07632 D33 -0.12681 0.00000 -0.00016 -0.00002 -0.00018 -0.12698 D34 0.09893 0.00000 0.00004 -0.00021 -0.00017 0.09876 D35 3.04822 0.00000 -0.00019 0.00007 -0.00012 3.04810 D36 1.92385 -0.00002 -0.00002 -0.00012 -0.00013 1.92372 D37 -0.21536 -0.00001 -0.00002 -0.00014 -0.00016 -0.21552 D38 -2.27569 -0.00002 -0.00003 -0.00015 -0.00018 -2.27587 D39 -3.10378 0.00000 -0.00002 0.00003 0.00001 -3.10376 D40 -1.13845 0.00001 -0.00001 0.00007 0.00006 -1.13839 D41 1.19289 0.00000 0.00006 0.00002 0.00007 1.19296 D42 -3.09185 0.00000 -0.00012 0.00020 0.00009 -3.09177 D43 -1.00682 0.00000 -0.00014 0.00021 0.00007 -1.00675 D44 1.09575 0.00000 -0.00013 0.00020 0.00007 1.09582 D45 0.24659 0.00000 0.00012 -0.00008 0.00003 0.24662 D46 2.33162 0.00000 0.00009 -0.00008 0.00001 2.33164 D47 -1.84899 0.00000 0.00010 -0.00009 0.00001 -1.84897 D48 -2.52631 0.00000 -0.00034 -0.00003 -0.00037 -2.52668 D49 0.61339 0.00000 -0.00037 0.00001 -0.00036 0.61302 D50 1.66968 0.00000 -0.00033 -0.00002 -0.00035 1.66933 D51 -1.47381 0.00000 -0.00037 0.00003 -0.00034 -1.47415 D52 -0.39855 0.00000 -0.00030 -0.00001 -0.00031 -0.39886 D53 2.74115 0.00000 -0.00034 0.00003 -0.00031 2.74084 D54 2.81949 0.00000 -0.00007 -0.00004 -0.00010 2.81939 D55 0.17629 0.00000 0.00012 0.00003 0.00015 0.17645 D56 -0.32406 0.00000 -0.00011 0.00001 -0.00010 -0.32416 D57 -2.96726 0.00000 0.00008 0.00008 0.00016 -2.96710 D58 -1.91108 0.00000 -0.00011 -0.00007 -0.00018 -1.91126 D59 2.19113 -0.00001 -0.00011 -0.00008 -0.00019 2.19094 D60 0.07488 0.00000 -0.00019 -0.00006 -0.00025 0.07463 D61 0.74141 -0.00001 -0.00031 -0.00014 -0.00045 0.74096 D62 -1.43957 -0.00001 -0.00031 -0.00015 -0.00046 -1.44003 D63 2.72736 -0.00001 -0.00038 -0.00014 -0.00052 2.72684 D64 -1.02871 -0.00001 0.00003 -0.00009 -0.00007 -1.02878 D65 -2.95632 0.00000 0.00002 -0.00009 -0.00007 -2.95639 D66 0.94474 0.00000 0.00001 -0.00010 -0.00009 0.94465 D67 1.15492 0.00000 0.00006 -0.00009 -0.00004 1.15489 D68 -0.77269 0.00000 0.00005 -0.00009 -0.00004 -0.77273 D69 3.12838 0.00000 0.00004 -0.00010 -0.00006 3.12832 D70 -3.02776 -0.00001 0.00003 -0.00010 -0.00006 -3.02782 D71 1.32781 0.00000 0.00003 -0.00010 -0.00006 1.32775 D72 -1.05431 -0.00001 0.00002 -0.00010 -0.00009 -1.05439 D73 -1.00581 0.00000 -0.00022 0.00002 -0.00019 -1.00600 D74 1.14652 0.00000 -0.00021 0.00003 -0.00017 1.14635 D75 3.13702 0.00000 -0.00023 0.00003 -0.00020 3.13681 D76 3.13131 0.00000 -0.00021 0.00003 -0.00018 3.13113 D77 -0.99955 0.00000 -0.00020 0.00004 -0.00016 -0.99971 D78 0.99095 0.00000 -0.00022 0.00004 -0.00019 0.99076 D79 1.07680 0.00000 -0.00013 0.00002 -0.00011 1.07668 D80 -3.05406 0.00000 -0.00012 0.00003 -0.00009 -3.05415 D81 -1.06357 0.00000 -0.00015 0.00002 -0.00012 -1.06369 D82 -0.51025 0.00000 0.00031 0.00004 0.00035 -0.50990 D83 2.67761 0.00000 0.00030 0.00007 0.00037 2.67798 D84 -2.66455 0.00000 0.00030 0.00004 0.00034 -2.66421 D85 0.52331 0.00000 0.00029 0.00007 0.00036 0.52367 D86 1.61399 0.00000 0.00033 0.00003 0.00036 1.61435 D87 -1.48133 0.00000 0.00031 0.00006 0.00037 -1.48096 D88 -3.09053 0.00000 0.00000 -0.00001 -0.00001 -3.09055 D89 0.08357 0.00000 -0.00004 0.00003 -0.00001 0.08356 D90 0.00520 0.00000 0.00001 -0.00004 -0.00003 0.00517 D91 -3.10388 0.00000 -0.00003 0.00001 -0.00002 -3.10390 D92 3.08910 0.00000 0.00001 0.00000 0.00001 3.08911 D93 -0.05141 0.00000 0.00001 -0.00001 0.00001 -0.05140 D94 -0.00881 0.00000 -0.00001 0.00003 0.00002 -0.00878 D95 3.13387 0.00000 0.00000 0.00002 0.00002 3.13388 D96 0.00197 0.00000 -0.00001 0.00002 0.00001 0.00198 D97 -3.13356 0.00000 -0.00002 0.00003 0.00002 -3.13355 D98 3.11144 0.00000 0.00003 -0.00002 0.00001 3.11145 D99 -0.02409 0.00000 0.00002 -0.00001 0.00001 -0.02408 D100 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D101 -3.14083 0.00000 0.00001 -0.00002 -0.00001 -3.14084 D102 -3.13746 0.00000 0.00000 0.00001 0.00000 -3.13745 D103 -0.00032 0.00000 0.00000 -0.00001 0.00000 -0.00033 D104 -0.00570 0.00000 0.00001 0.00000 0.00001 -0.00569 D105 -3.14044 0.00000 0.00000 0.00001 0.00000 -3.14044 D106 3.12978 0.00000 0.00001 -0.00001 0.00000 3.12979 D107 -0.00496 0.00000 0.00001 0.00000 0.00000 -0.00496 D108 0.00215 0.00000 0.00000 -0.00001 -0.00001 0.00214 D109 3.13690 0.00000 0.00001 -0.00001 -0.00001 3.13689 D110 -3.13496 0.00000 -0.00001 0.00000 -0.00001 -3.13497 D111 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004553 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-2.989552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545317 -3.552934 -1.617756 2 6 0 0.669647 -3.139909 -0.815781 3 8 0 1.789922 -3.447774 -1.176852 4 7 0 0.408587 -2.465463 0.309439 5 6 0 1.432963 -1.771492 1.075195 6 6 0 2.151978 -2.702197 2.061048 7 8 0 2.106669 -2.534670 3.254392 8 6 0 0.794544 -0.601768 1.824863 9 8 0 0.192356 0.279511 0.912171 10 1 0 -0.527646 -2.098368 0.411460 11 7 0 2.866640 -3.690912 1.495010 12 6 0 3.527809 -4.686232 2.300643 13 1 0 2.789116 -3.814980 0.506964 14 6 0 -0.586805 4.954623 0.932356 15 6 0 -1.427862 3.974935 0.137830 16 8 0 -2.547453 4.254152 -0.208259 17 7 0 -0.817297 2.802713 -0.134522 18 6 0 -1.540908 1.600063 -0.526450 19 15 0 -1.461406 0.385452 0.859783 20 8 0 -1.966397 -0.937690 0.392217 21 8 0 -1.945576 1.005417 2.103117 22 6 0 -1.028859 1.010070 -1.846087 23 6 0 -1.055233 1.908184 -3.071780 24 6 0 -1.982467 2.929783 -3.252388 25 6 0 -0.142008 1.670307 -4.096766 26 6 0 -1.995282 3.678527 -4.419877 27 6 0 -0.155124 2.413359 -5.264998 28 6 0 -1.086844 3.424712 -5.433402 29 1 0 0.045097 2.630989 0.333583 30 1 0 -0.728412 -4.609466 -1.447119 31 1 0 2.175557 -1.384357 0.384819 32 1 0 0.082980 -0.967616 2.552191 33 1 0 1.562075 -0.068230 2.368082 34 1 0 4.080485 -5.348358 1.645906 35 1 0 4.218989 -4.222682 2.993584 36 1 0 0.464297 4.899948 0.670250 37 1 0 -0.011779 0.663263 -1.698249 38 1 0 -2.680874 3.168788 -2.473795 39 1 0 0.589950 0.889420 -3.976766 40 1 0 -2.718608 4.468002 -4.530537 41 1 0 0.563626 2.204739 -6.039190 42 1 0 -1.100043 4.009265 -6.337285 43 1 0 -1.621178 0.123293 -2.048842 44 1 0 -2.581910 1.874515 -0.617713 45 1 0 2.821250 -5.274767 2.877385 46 1 0 -0.324065 -3.421215 -2.669438 47 1 0 -1.428247 -2.989910 -1.348069 48 1 0 -0.687729 4.717538 1.987040 49 1 0 -0.954206 5.957021 0.762296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513238 0.000000 3 O 2.378822 1.216622 0.000000 4 N 2.409690 1.337590 2.254346 0.000000 5 C 3.786702 2.455811 2.830027 1.455103 0.000000 6 C 4.640340 3.265737 3.342299 2.482658 1.534634 7 O 5.639833 4.358630 4.535417 3.400150 2.405249 8 C 4.728238 3.664800 4.254506 2.432865 1.528998 9 O 4.651056 3.860836 4.561675 2.818674 2.402560 10 H 2.496756 2.006100 3.116850 1.010792 2.095562 11 N 4.620584 3.235759 2.890897 2.991543 2.432252 12 C 5.764423 4.502478 4.080074 4.315815 3.792864 13 H 3.962517 2.587957 1.992100 2.743561 2.517515 14 C 8.881628 8.375923 8.983198 7.512423 7.024278 15 C 7.780089 7.478631 8.196288 6.699308 6.487249 16 O 8.182042 8.086466 8.892167 7.359307 7.334803 17 N 6.532090 6.163592 6.852199 5.427115 5.239316 18 C 5.360553 5.238091 6.082607 4.585602 4.772479 19 P 4.742183 4.447141 5.423341 3.453616 3.616100 20 O 3.591512 3.641120 4.782513 2.825154 3.566137 21 O 6.048486 5.704654 6.674057 4.561400 4.492479 22 C 4.594230 4.600953 5.316556 4.334959 4.725625 23 C 5.674328 5.792062 6.353891 5.718758 6.076885 24 C 6.838351 7.057756 7.694933 6.892926 7.245352 25 C 5.795722 5.878931 6.201049 6.068146 6.409032 26 C 7.889760 8.159805 8.696502 8.117489 8.464714 27 C 7.003661 7.163418 7.406012 7.429335 7.760995 28 C 7.971195 8.215956 8.580505 8.361261 8.701252 29 H 6.511315 5.917294 6.502091 5.109455 4.675254 30 H 1.085772 2.124325 2.786499 2.995833 4.368948 31 H 4.014497 2.605987 2.616337 2.072837 1.085328 32 H 4.946422 4.050465 4.792765 2.716525 2.156430 33 H 5.698348 4.513161 4.903039 3.363819 2.142272 34 H 5.939114 4.750891 4.102056 4.855930 4.486542 35 H 6.664205 5.318034 4.888086 4.981126 4.177379 36 H 8.815072 8.178615 8.651793 7.374453 6.753547 37 H 4.250583 3.963232 4.518695 3.741182 3.963244 38 H 7.104573 7.333120 8.090053 7.002567 7.343388 39 H 5.156381 5.121881 5.300066 5.446070 5.771779 40 H 8.805844 9.119210 9.707396 9.015412 9.359009 41 H 7.343680 7.473989 7.556258 7.882887 8.196379 42 H 8.931323 9.204863 9.517846 9.400904 9.735406 43 H 3.854602 4.173344 5.014827 4.047603 4.762100 44 H 5.882601 5.979657 6.910304 5.351457 5.681418 45 H 5.874077 4.777708 4.564908 4.506382 4.177101 46 H 1.082746 2.121943 2.587945 3.213090 4.453203 47 H 1.081339 2.169559 3.255083 2.529098 3.942496 48 H 9.023056 8.452085 9.100620 7.457330 6.887402 49 H 9.811783 9.374505 9.987026 8.544034 8.094837 6 7 8 9 10 6 C 0.000000 7 O 1.205897 0.000000 8 C 2.512014 2.738857 0.000000 9 O 3.748416 4.131611 1.404382 0.000000 10 H 3.204082 3.900287 2.446570 2.534447 0.000000 11 N 1.344878 2.238275 3.734327 4.822422 3.902750 12 C 2.426255 2.749272 4.937606 6.140986 5.168440 13 H 2.014797 3.106974 4.004985 4.865410 3.735879 14 C 8.209858 8.290728 5.794668 4.739638 7.072447 15 C 7.816529 8.036220 5.360166 4.108634 6.145752 16 O 8.696275 8.929664 6.235582 4.955772 6.694637 17 N 6.628813 6.965772 4.245905 2.912304 4.939897 18 C 6.232335 6.685477 3.978827 2.611071 3.947754 19 P 4.902362 5.195423 2.644861 1.657979 2.691144 20 O 4.781161 5.228026 3.128596 2.532221 1.848661 21 O 5.526131 5.502576 3.188844 2.552654 3.808636 22 C 6.258143 6.957844 4.404394 3.103718 3.874289 23 C 7.608399 8.352067 5.805053 4.481174 5.335144 24 C 8.777554 9.429712 6.779537 5.394196 6.389256 25 C 7.893025 8.762300 6.411329 5.209181 5.888610 26 C 9.995789 10.692251 8.068509 6.691024 7.672567 27 C 9.228358 10.108348 7.762666 6.544575 7.260621 28 C 10.207632 11.008656 8.510850 7.196870 8.060987 29 H 5.988820 6.282136 3.638173 2.426087 4.764548 30 H 4.923572 5.869129 5.393228 5.506011 3.130533 31 H 2.132370 3.092315 2.143215 2.641901 2.796038 32 H 2.744221 2.654065 1.081284 2.063239 2.496837 33 H 2.716623 2.676837 1.081136 2.028974 3.509526 34 H 3.300553 3.794735 5.775773 6.879595 5.772449 35 H 2.730207 2.716486 5.118960 6.388724 5.806085 36 H 7.910448 8.040442 5.631258 4.634751 7.073001 37 H 5.490035 6.264443 3.829200 2.646361 3.513345 38 H 8.853798 9.394793 6.691344 5.297937 6.379970 39 H 7.196864 8.143370 5.993697 4.942851 5.425166 40 H 10.889598 11.529346 8.856405 7.459238 8.505342 41 H 9.602851 10.545788 8.353032 7.222587 7.830612 42 H 11.231713 12.046010 9.564086 8.254452 9.120108 43 H 6.253903 7.006133 4.622447 3.475760 3.490655 44 H 7.108569 7.511117 4.847535 3.546989 4.589443 45 H 2.780728 2.856727 5.201179 6.451601 5.233107 46 H 5.387511 6.464224 5.422113 5.175904 3.359063 47 H 4.952057 5.821127 4.550991 4.292336 2.168380 48 H 7.944929 7.874603 5.524351 4.650374 6.997475 49 H 9.290705 9.364204 6.870581 5.794065 8.074300 11 12 13 14 15 11 N 0.000000 12 C 1.441128 0.000000 13 H 0.998819 2.126507 0.000000 14 C 9.326743 10.571109 9.406579 0.000000 15 C 8.891001 10.210400 8.865774 1.516059 0.000000 16 O 9.764095 11.096570 9.700587 2.373984 1.204667 17 N 7.641593 8.994125 7.563834 2.412897 1.349470 18 C 7.176852 8.555808 7.009974 3.780410 2.468616 19 P 5.979317 7.258810 5.986237 4.652689 3.661521 20 O 5.670505 6.919535 5.559394 6.075720 4.948598 21 O 6.751498 7.898850 6.942711 4.337415 3.598392 22 C 6.959674 8.390855 6.587479 4.845065 3.589646 23 C 8.221103 9.661963 7.767949 5.053050 3.835611 24 C 9.480783 10.918012 9.077035 4.853857 3.590753 25 C 8.310391 9.736529 7.737841 6.023009 4.989643 26 C 10.626985 12.068104 10.164491 5.679667 4.602446 27 C 9.596400 11.009410 8.987563 6.712046 5.766189 28 C 10.689482 12.120144 10.135292 6.566089 5.608713 29 H 7.019719 8.339085 7.007868 2.481351 2.003527 30 H 4.735427 5.671599 4.101542 9.856660 8.757468 31 H 2.651475 4.049858 2.509841 6.936361 6.462789 32 H 4.035187 5.075257 4.428726 6.176195 5.704437 33 H 3.948161 5.019423 4.359763 5.648721 5.500994 34 H 2.059931 1.082840 2.305661 11.333321 10.933434 35 H 2.087427 1.082948 2.897247 10.562540 10.355829 36 H 8.958479 10.195005 9.021164 1.084668 2.172415 37 H 6.118909 7.558897 5.723866 5.066212 4.042728 38 H 9.673769 11.092536 9.358351 4.379063 3.006742 39 H 7.490200 8.895211 6.860870 6.481520 5.524660 40 H 11.578864 13.018554 11.149853 5.884265 4.868551 41 H 9.840059 11.217160 9.167440 7.582071 6.727198 42 H 11.677849 13.101240 11.099014 7.348795 6.483499 43 H 6.873686 8.280195 6.441493 5.770547 4.433289 44 H 8.069961 9.428090 7.904630 3.983745 2.512855 45 H 2.102764 1.085463 2.784045 10.956204 10.541210 46 H 5.253187 6.413962 4.465028 9.121217 7.987625 47 H 5.198130 6.383816 4.680602 8.308066 7.121584 48 H 9.142082 10.310190 9.331824 1.085704 2.125755 49 H 10.402804 11.650485 10.467552 1.081067 2.131425 16 17 18 19 20 16 O 0.000000 17 N 2.259546 0.000000 18 C 2.856320 1.457253 0.000000 19 P 4.157770 2.691964 1.844788 0.000000 20 O 5.258651 3.948227 2.732248 1.491421 0.000000 21 O 4.032244 3.083880 2.726167 1.471278 2.589069 22 C 3.938613 2.487525 1.533534 2.810511 3.111711 23 C 3.991245 3.079656 2.609506 4.235667 4.574766 24 C 3.367475 3.330894 3.064942 4.863649 5.314203 25 C 5.251943 4.175852 3.835233 5.287631 5.502819 26 C 4.286486 4.529786 4.436806 6.245333 6.668324 27 C 5.889173 5.187664 5.003567 6.582683 6.820140 28 C 5.488485 5.342065 5.254873 6.998684 7.330893 29 H 3.106375 0.996161 2.077951 2.754791 4.096952 30 H 9.132766 7.528029 6.329774 5.550521 4.289255 31 H 7.379115 5.172857 4.852761 4.072506 4.165975 32 H 6.465765 4.716387 4.325277 2.660858 2.977639 33 H 6.496825 4.490741 4.559608 3.409139 4.136439 34 H 11.814215 9.674614 9.197812 8.012934 7.588841 35 H 11.308989 9.192682 8.914674 7.619376 7.471097 36 H 3.203040 2.586220 4.042546 4.911713 6.329580 37 H 4.641572 2.769719 2.142181 2.953324 3.279272 38 H 2.515645 3.013159 2.748195 4.510744 5.058425 39 H 5.946962 4.517065 4.117068 5.277712 5.381566 40 H 4.330948 5.070810 5.064066 6.877741 7.349886 41 H 6.919441 6.093409 5.931695 7.416629 7.592027 42 H 6.302375 6.325344 6.305904 8.066002 8.396971 43 H 4.616246 3.389710 2.122492 2.924783 2.683958 44 H 2.414852 2.051557 1.080434 2.378200 3.050788 45 H 11.364174 9.357152 8.824840 7.379020 6.921551 46 H 8.361346 6.738424 5.593419 5.314100 4.270700 47 H 7.418100 5.949827 4.664290 4.033457 2.744049 48 H 2.914212 2.860834 4.094411 4.542715 6.013323 49 H 2.525901 3.282177 4.581285 5.595457 6.978433 21 22 23 24 25 21 O 0.000000 22 C 4.054208 0.000000 23 C 5.327969 1.519746 0.000000 24 C 5.690869 2.563660 1.391419 0.000000 25 C 6.491032 2.507584 1.393256 2.384648 0.000000 26 C 7.049642 3.831323 2.415611 1.387015 2.751722 27 C 7.712143 3.797577 2.423965 2.767033 1.384581 28 C 7.961754 4.324661 2.806798 2.409131 2.399426 29 H 3.120339 2.920911 3.650983 4.130313 4.537170 30 H 6.753709 5.641687 6.725035 7.853148 6.841057 31 H 5.064316 4.580229 5.764278 7.009297 5.898024 32 H 2.865234 4.948967 6.418318 7.290332 7.156668 33 H 3.677845 5.063091 6.352056 7.289825 6.908015 34 H 8.768860 8.872937 10.064271 11.370149 10.003469 35 H 8.131901 8.851215 10.109084 11.341428 10.198955 36 H 4.798746 4.867506 5.026173 5.025465 5.789873 37 H 4.278671 1.084703 2.127254 3.381726 2.604608 38 H 5.115561 2.789845 2.142292 1.072895 3.365311 39 H 6.588424 2.678599 2.136236 3.362311 1.077008 40 H 7.522795 4.692422 3.383409 2.131123 3.828070 41 H 8.604164 4.641698 3.393254 3.843767 2.134607 42 H 8.998801 5.401028 3.883307 3.385342 3.377644 43 H 4.257011 1.085506 2.133665 3.074970 2.962295 44 H 2.926290 2.160587 2.890384 2.900765 4.254249 45 H 7.922300 8.754067 10.100221 11.312138 10.278801 46 H 6.708327 4.561899 5.394346 6.589788 5.290936 47 H 5.304805 4.050601 5.205923 6.243105 5.561238 48 H 3.921160 5.343646 5.798206 5.685422 6.826136 49 H 5.224844 5.592992 5.577045 5.132171 6.530396 26 27 28 29 30 26 C 0.000000 27 C 2.387689 0.000000 28 C 1.384527 1.385387 0.000000 29 H 5.277866 5.606386 5.930380 0.000000 30 H 8.895678 8.014046 8.975909 7.496227 0.000000 31 H 8.131039 7.195495 8.223265 4.545821 4.710665 32 H 8.632239 8.520336 9.188619 4.227720 5.469545 33 H 8.530497 8.207982 8.948775 3.704888 6.358060 34 H 12.457661 11.222532 12.400994 9.037507 5.765262 35 H 12.490223 11.461854 12.555819 8.453981 6.659296 36 H 5.783666 6.464826 6.468147 2.331790 9.815027 37 H 4.520328 3.975561 4.767885 2.829050 5.327129 38 H 2.125348 3.839388 3.371305 3.949876 8.085011 39 H 3.828693 2.130039 3.370628 4.680709 6.194751 40 H 1.076437 3.366369 2.136884 5.888323 9.791260 41 H 3.367824 1.076800 2.139945 6.408027 8.318045 42 H 2.141797 2.142332 1.076514 6.907349 9.916368 43 H 4.289691 4.211576 4.758164 3.839396 4.853670 44 H 4.249123 5.270380 5.275338 2.894544 6.794511 45 H 12.514412 11.587256 12.650032 8.756651 5.634187 46 H 7.500889 6.388092 7.422132 6.766358 1.751999 47 H 7.363802 6.794004 7.612744 6.049232 1.767072 48 H 6.621014 7.627907 7.542788 2.761275 9.939221 49 H 5.755892 7.037354 6.694539 3.499269 10.797368 31 32 33 34 35 31 H 0.000000 32 H 3.041390 0.000000 33 H 2.458024 1.740837 0.000000 34 H 4.575194 5.999359 5.894377 0.000000 35 H 4.363182 5.281747 4.970907 1.761411 0.000000 36 H 6.519384 6.173767 5.363817 10.911301 10.134987 37 H 3.649159 4.553568 4.421216 8.004348 7.986561 38 H 7.244841 7.071723 7.205878 11.628830 11.494963 39 H 5.167943 6.806826 6.489932 9.094402 9.374929 40 H 9.075444 9.357343 9.300139 13.443847 13.426490 41 H 7.533115 9.170970 8.766158 11.334826 11.673236 42 H 9.219946 10.256299 9.974781 13.346697 13.532265 43 H 4.755093 5.026305 5.447844 8.723479 8.855570 44 H 5.853102 5.022712 5.464599 10.083718 9.821889 45 H 4.665308 5.114238 5.380794 1.762847 1.753299 46 H 4.441328 5.783706 6.338506 6.460351 7.304212 47 H 4.309072 4.646021 5.593570 6.698678 7.229174 48 H 6.928105 5.764925 5.301923 11.143362 10.247759 49 H 7.989601 7.227037 6.724125 12.407275 11.634730 36 37 38 39 40 36 H 0.000000 37 H 4.877082 0.000000 38 H 4.772215 3.742084 0.000000 39 H 6.139616 2.367460 4.260602 0.000000 40 H 6.112745 5.461210 2.433016 4.905045 0.000000 41 H 7.231224 4.642307 4.916118 2.446293 4.262799 42 H 7.235055 5.822431 4.258166 4.261638 2.468710 43 H 5.878698 1.733392 3.252473 3.031984 5.122465 44 H 4.482351 3.039780 2.264946 4.723806 4.696280 45 H 10.674806 8.013906 11.410615 9.484476 13.434615 46 H 9.000932 4.209952 7.001497 4.596314 8.452057 47 H 8.360932 3.933787 6.384817 5.102192 8.210577 48 H 1.759083 5.520454 5.125457 7.200968 6.831218 49 H 1.771448 5.913232 4.607376 7.108003 5.774459 41 42 43 44 45 41 H 0.000000 42 H 2.472442 0.000000 43 H 5.002865 5.810602 0.000000 44 H 6.276612 6.282244 2.457217 0.000000 45 H 11.855176 13.655766 8.552306 9.618840 0.000000 46 H 6.617747 8.322696 3.825072 6.111644 6.640476 47 H 7.277263 8.601654 3.196926 5.052424 6.413522 48 H 8.502966 8.364571 6.186013 4.295980 10.627879 49 H 7.914774 7.363361 6.509972 4.606593 12.036641 46 47 48 49 46 H 0.000000 47 H 1.775178 0.000000 48 H 9.383728 8.430663 0.000000 49 H 10.006257 9.204669 1.762760 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211756 2.674330 1.899811 2 6 0 -2.752686 2.001999 0.656728 3 8 0 -3.265427 2.654641 -0.232836 4 7 0 -2.658232 0.667825 0.642352 5 6 0 -2.886079 -0.131635 -0.551915 6 6 0 -4.371770 -0.454847 -0.760140 7 8 0 -4.792771 -1.584792 -0.747066 8 6 0 -2.074338 -1.423707 -0.454640 9 8 0 -0.708654 -1.121975 -0.327537 10 1 0 -2.048192 0.248786 1.330798 11 7 0 -5.159577 0.608973 -0.997507 12 6 0 -6.586874 0.462446 -1.132429 13 1 0 -4.753941 1.517610 -0.911032 14 6 0 3.255533 -3.359936 -1.646976 15 6 0 3.200495 -2.375475 -0.495350 16 8 0 4.028451 -2.394620 0.379490 17 7 0 2.169728 -1.506132 -0.548565 18 6 0 1.700958 -0.754875 0.608784 19 15 0 0.054786 -1.416429 1.114458 20 8 0 -0.558931 -0.506363 2.124145 21 8 0 0.138497 -2.869562 1.329060 22 6 0 1.666159 0.756818 0.353244 23 6 0 2.966438 1.427854 -0.057382 24 6 0 4.221080 0.966965 0.329276 25 6 0 2.907894 2.595277 -0.815577 26 6 0 5.371071 1.655846 -0.026777 27 6 0 4.053898 3.287292 -1.168925 28 6 0 5.296451 2.819460 -0.773336 29 1 0 1.469652 -1.687550 -1.233632 30 1 0 -3.049016 2.962641 2.528121 31 1 0 -2.546934 0.433518 -1.414190 32 1 0 -2.426751 -2.025269 0.371860 33 1 0 -2.219826 -2.001960 -1.356478 34 1 0 -7.012071 1.429939 -1.368452 35 1 0 -6.828524 -0.229575 -1.929603 36 1 0 2.921398 -2.919173 -2.580028 37 1 0 0.920581 0.961876 -0.407444 38 1 0 4.313130 0.053372 0.884232 39 1 0 1.948308 2.967527 -1.132707 40 1 0 6.329505 1.273105 0.279213 41 1 0 3.975503 4.187099 -1.755184 42 1 0 6.191902 3.350051 -1.048149 43 1 0 1.302588 1.224659 1.262784 44 1 0 2.372257 -0.981603 1.424437 45 1 0 -7.043883 0.093104 -0.219762 46 1 0 -1.693582 3.577878 1.604118 47 1 0 -1.549365 2.030338 2.461778 48 1 0 2.605639 -4.197857 -1.413993 49 1 0 4.268229 -3.722260 -1.755939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864793 0.1060736 0.0875520 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2654.1278685289 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1572.74080548 A.U. after 7 cycles Convg = 0.4106D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007314 0.000004447 0.000009673 2 6 0.000003812 -0.000010760 -0.000004621 3 8 -0.000003760 0.000001660 -0.000003087 4 7 0.000001862 -0.000005017 0.000012582 5 6 0.000007834 0.000008811 -0.000003913 6 6 -0.000015424 0.000000055 0.000017414 7 8 0.000003374 0.000003294 -0.000006894 8 6 -0.000001507 -0.000006276 0.000004420 9 8 0.000022489 0.000001960 -0.000004963 10 1 -0.000006580 0.000002851 -0.000003556 11 7 -0.000001383 -0.000013135 -0.000018320 12 6 -0.000010930 0.000004769 0.000006698 13 1 0.000005352 0.000003416 0.000000490 14 6 -0.000006127 0.000003040 0.000003482 15 6 -0.000005380 0.000013233 -0.000014300 16 8 0.000004195 -0.000006466 0.000004124 17 7 0.000019494 0.000018124 -0.000000838 18 6 -0.000012287 -0.000025940 0.000006597 19 15 -0.000016276 0.000018205 -0.000005769 20 8 -0.000002962 -0.000009757 -0.000000262 21 8 0.000003057 -0.000004234 0.000001529 22 6 0.000006893 -0.000003454 -0.000003023 23 6 0.000003327 -0.000005015 -0.000001513 24 6 -0.000004726 0.000005164 -0.000000212 25 6 0.000002018 -0.000003391 0.000007736 26 6 -0.000006988 0.000002796 0.000006835 27 6 0.000000673 0.000005150 -0.000006826 28 6 0.000005641 -0.000002542 -0.000006815 29 1 -0.000003425 -0.000000551 0.000007553 30 1 0.000005776 -0.000000213 -0.000001043 31 1 0.000000631 0.000001173 0.000001120 32 1 -0.000000133 -0.000000241 0.000001748 33 1 -0.000000510 0.000002495 0.000000528 34 1 0.000001350 -0.000001211 0.000000363 35 1 -0.000000122 -0.000001639 0.000001441 36 1 -0.000000108 -0.000001703 -0.000001869 37 1 -0.000006177 0.000002297 0.000001226 38 1 0.000003362 -0.000000481 -0.000001794 39 1 -0.000003386 0.000003594 -0.000000854 40 1 0.000003289 -0.000003396 -0.000000013 41 1 -0.000003132 0.000000427 0.000003326 42 1 -0.000000204 -0.000001960 0.000003879 43 1 -0.000001320 0.000001267 -0.000001524 44 1 -0.000000371 -0.000002115 -0.000002712 45 1 0.000008602 0.000003785 -0.000003454 46 1 -0.000002388 0.000001531 -0.000002114 47 1 0.000004708 -0.000002217 -0.000006152 48 1 0.000003089 0.000003202 0.000000744 49 1 0.000002092 -0.000005032 0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025940 RMS 0.000006702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027032 RMS 0.000003838 Search for a local minimum. Step number 37 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Trust test= 1.29D+00 RLast= 5.69D-03 DXMaxT set to 4.55D-01 Eigenvalues --- 0.00033 0.00054 0.00202 0.00266 0.00393 Eigenvalues --- 0.00617 0.00662 0.00874 0.00958 0.01186 Eigenvalues --- 0.01462 0.01498 0.01611 0.01914 0.01971 Eigenvalues --- 0.01997 0.02002 0.02047 0.02060 0.02149 Eigenvalues --- 0.02157 0.02441 0.02585 0.02946 0.03387 Eigenvalues --- 0.03744 0.04065 0.04416 0.04660 0.04765 Eigenvalues --- 0.04904 0.05278 0.05311 0.05527 0.05803 Eigenvalues --- 0.05836 0.06046 0.06699 0.07123 0.07265 Eigenvalues --- 0.07384 0.07437 0.07478 0.07722 0.07940 Eigenvalues --- 0.08017 0.09880 0.10136 0.11599 0.12715 Eigenvalues --- 0.13698 0.14950 0.15190 0.15646 0.15806 Eigenvalues --- 0.15893 0.15969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16018 0.16064 0.16188 0.16295 Eigenvalues --- 0.16463 0.16688 0.17048 0.17208 0.17408 Eigenvalues --- 0.19202 0.20326 0.20855 0.21050 0.22003 Eigenvalues --- 0.22009 0.22386 0.22574 0.23307 0.23678 Eigenvalues --- 0.23853 0.24424 0.24699 0.25028 0.25356 Eigenvalues --- 0.25897 0.26024 0.26686 0.27515 0.28740 Eigenvalues --- 0.29463 0.29769 0.30168 0.30551 0.30967 Eigenvalues --- 0.32632 0.32721 0.33192 0.33646 0.34027 Eigenvalues --- 0.34809 0.34866 0.34905 0.35159 0.35382 Eigenvalues --- 0.38716 0.39382 0.40433 0.41150 0.42735 Eigenvalues --- 0.43369 0.44045 0.44380 0.45980 0.46205 Eigenvalues --- 0.46534 0.47228 0.49870 0.50032 0.50039 Eigenvalues --- 0.50052 0.50058 0.50060 0.50075 0.50130 Eigenvalues --- 0.50542 0.50744 0.51656 0.53259 0.55455 Eigenvalues --- 0.56886 0.57233 0.58833 0.59872 0.66132 Eigenvalues --- 0.74866 0.78614 0.87868 0.89103 0.90906 Eigenvalues --- 1.368671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89035135D-08. Quartic linear search produced a step of 0.31297. Iteration 1 RMS(Cart)= 0.00027970 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85961 0.00000 0.00000 -0.00001 -0.00001 2.85960 R2 2.05181 0.00000 -0.00001 0.00000 -0.00001 2.05181 R3 2.04609 0.00000 0.00001 0.00000 0.00002 2.04611 R4 2.04343 -0.00001 0.00000 -0.00001 -0.00001 2.04342 R5 2.29908 0.00000 0.00000 0.00000 0.00000 2.29908 R6 2.52768 0.00001 0.00000 0.00001 0.00001 2.52769 R7 2.74975 0.00001 -0.00001 0.00001 0.00001 2.74976 R8 1.91012 0.00001 0.00000 0.00001 0.00001 1.91013 R9 2.90004 -0.00001 0.00001 -0.00002 0.00000 2.90004 R10 2.88939 0.00000 -0.00001 -0.00001 -0.00001 2.88938 R11 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R12 2.27882 -0.00001 0.00000 0.00000 0.00000 2.27881 R13 2.54145 0.00001 -0.00001 0.00000 -0.00001 2.54144 R14 2.65390 0.00000 0.00000 0.00000 0.00000 2.65390 R15 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R16 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R17 3.13313 0.00002 0.00003 0.00003 0.00006 3.13318 R18 2.72334 0.00000 0.00000 -0.00002 -0.00002 2.72332 R19 1.88749 0.00000 0.00001 0.00000 0.00001 1.88750 R20 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R21 2.04647 0.00000 0.00000 0.00000 0.00000 2.04648 R22 2.05123 -0.00001 0.00000 -0.00001 -0.00001 2.05121 R23 2.86494 0.00000 0.00000 0.00000 0.00000 2.86494 R24 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R25 2.05168 0.00000 0.00001 0.00000 0.00001 2.05169 R26 2.04292 -0.00001 0.00000 -0.00001 -0.00001 2.04291 R27 2.27649 -0.00001 0.00000 -0.00001 -0.00001 2.27648 R28 2.55013 0.00001 0.00000 0.00001 0.00002 2.55015 R29 2.75381 0.00003 0.00001 0.00004 0.00005 2.75386 R30 1.88247 0.00000 0.00000 0.00000 0.00001 1.88248 R31 3.48614 -0.00001 0.00001 -0.00003 -0.00003 3.48612 R32 2.89796 0.00000 0.00000 0.00001 0.00001 2.89797 R33 2.04172 0.00000 0.00000 0.00000 0.00000 2.04173 R34 2.81838 0.00001 -0.00001 0.00001 0.00001 2.81838 R35 2.78031 0.00000 0.00000 0.00000 0.00000 2.78032 R36 2.87190 0.00000 0.00000 -0.00001 -0.00001 2.87190 R37 2.04979 -0.00001 0.00000 -0.00001 -0.00001 2.04978 R38 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R39 2.62940 0.00000 0.00000 0.00001 0.00000 2.62941 R40 2.63287 0.00000 0.00000 -0.00001 0.00000 2.63287 R41 2.62108 0.00000 0.00000 -0.00001 -0.00001 2.62107 R42 2.02748 0.00000 0.00000 -0.00001 -0.00001 2.02747 R43 2.61648 0.00000 0.00000 0.00001 0.00000 2.61648 R44 2.03525 -0.00001 0.00000 -0.00001 -0.00001 2.03524 R45 2.61638 0.00000 0.00000 0.00001 0.00001 2.61638 R46 2.03417 0.00000 0.00000 -0.00001 0.00000 2.03417 R47 2.61800 0.00000 0.00000 -0.00001 0.00000 2.61800 R48 2.03486 0.00000 0.00000 -0.00001 0.00000 2.03485 R49 2.03432 0.00000 0.00000 -0.00001 0.00000 2.03431 A1 1.89409 -0.00001 0.00001 -0.00002 -0.00001 1.89408 A2 1.89389 0.00000 -0.00003 0.00000 -0.00003 1.89386 A3 1.96198 0.00001 0.00003 0.00002 0.00006 1.96204 A4 1.88124 0.00000 -0.00003 -0.00001 -0.00003 1.88121 A5 1.90685 0.00000 0.00005 0.00002 0.00007 1.90693 A6 1.92384 0.00000 -0.00004 -0.00002 -0.00006 1.92378 A7 2.10942 0.00000 -0.00002 -0.00001 -0.00002 2.10939 A8 2.01169 0.00000 0.00003 -0.00001 0.00002 2.01171 A9 2.16153 0.00000 -0.00001 0.00001 0.00001 2.16154 A10 2.14811 0.00000 -0.00002 0.00000 -0.00002 2.14809 A11 2.03622 0.00000 0.00001 -0.00005 -0.00004 2.03618 A12 2.01057 0.00000 0.00001 0.00000 0.00001 2.01058 A13 1.95915 -0.00001 0.00002 -0.00002 0.00000 1.95915 A14 1.90597 0.00000 0.00000 0.00002 0.00002 1.90599 A15 1.89341 0.00000 0.00000 0.00002 0.00002 1.89343 A16 1.92263 0.00000 0.00000 -0.00001 -0.00002 1.92262 A17 1.88009 0.00000 0.00000 -0.00001 -0.00001 1.88008 A18 1.90147 0.00000 -0.00002 0.00000 -0.00001 1.90146 A19 2.13395 0.00000 0.00000 0.00000 0.00001 2.13396 A20 2.00915 0.00000 0.00000 -0.00002 -0.00002 2.00913 A21 2.13957 0.00000 0.00000 0.00002 0.00002 2.13959 A22 1.91821 -0.00001 0.00000 -0.00003 -0.00002 1.91819 A23 1.92381 0.00000 0.00000 0.00002 0.00003 1.92384 A24 1.90442 0.00000 -0.00002 0.00001 0.00000 1.90441 A25 1.94689 0.00000 0.00000 0.00001 0.00001 1.94690 A26 1.89787 0.00000 0.00000 -0.00002 -0.00001 1.89786 A27 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A28 2.08098 -0.00001 0.00000 -0.00004 -0.00004 2.08093 A29 2.11327 -0.00001 0.00002 -0.00002 0.00000 2.11327 A30 2.05603 0.00001 -0.00001 0.00005 0.00005 2.05608 A31 2.09765 0.00001 -0.00001 0.00005 0.00004 2.09770 A32 1.89490 0.00000 -0.00001 -0.00001 -0.00001 1.89489 A33 1.93359 0.00000 -0.00001 -0.00001 -0.00002 1.93357 A34 1.95289 0.00000 0.00000 0.00002 0.00002 1.95291 A35 1.89957 0.00000 0.00000 0.00000 0.00001 1.89957 A36 1.89860 0.00000 0.00001 0.00000 0.00001 1.89860 A37 1.88341 0.00000 0.00001 -0.00001 0.00000 1.88341 A38 1.95885 -0.00001 0.00002 -0.00003 -0.00002 1.95883 A39 1.89275 0.00001 -0.00002 0.00003 0.00001 1.89276 A40 1.90520 0.00000 0.00001 0.00001 0.00002 1.90522 A41 1.89000 0.00000 0.00000 -0.00001 -0.00001 1.88999 A42 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A43 1.90043 0.00000 -0.00001 0.00000 -0.00001 1.90043 A44 2.11340 0.00000 -0.00001 0.00002 0.00001 2.11342 A45 1.99994 0.00000 0.00000 -0.00001 -0.00001 1.99994 A46 2.16984 0.00000 0.00000 -0.00001 -0.00001 2.16983 A47 2.14898 -0.00001 -0.00001 -0.00003 -0.00003 2.14895 A48 2.03376 0.00000 -0.00003 -0.00002 -0.00004 2.03372 A49 1.99763 0.00000 0.00000 0.00000 -0.00001 1.99762 A50 1.89639 0.00001 -0.00001 0.00002 0.00000 1.89640 A51 1.96400 0.00000 0.00001 -0.00001 0.00000 1.96400 A52 1.86661 0.00000 0.00001 0.00000 0.00001 1.86661 A53 1.95943 0.00000 0.00000 0.00000 0.00001 1.95944 A54 1.84652 0.00000 -0.00002 0.00001 -0.00001 1.84651 A55 1.92491 0.00000 0.00000 -0.00001 -0.00001 1.92490 A56 1.67981 0.00000 0.00000 -0.00002 -0.00002 1.67979 A57 1.86602 0.00000 0.00000 0.00000 0.00000 1.86602 A58 1.90548 0.00000 0.00000 0.00000 -0.00001 1.90547 A59 1.91128 0.00000 0.00001 -0.00001 0.00001 1.91129 A60 1.92133 0.00001 -0.00002 0.00002 0.00000 1.92133 A61 2.12626 0.00000 0.00001 0.00000 0.00001 2.12627 A62 2.04977 -0.00001 0.00002 -0.00002 0.00000 2.04977 A63 1.89527 0.00000 -0.00001 0.00000 -0.00001 1.89526 A64 1.86798 0.00000 -0.00001 0.00001 0.00000 1.86798 A65 1.89140 0.00000 0.00000 0.00001 0.00001 1.89141 A66 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A67 1.85033 0.00000 0.00000 0.00001 0.00001 1.85034 A68 2.15333 0.00000 0.00001 -0.00001 0.00000 2.15333 A69 2.07266 0.00000 -0.00001 0.00001 0.00000 2.07266 A70 2.05631 0.00000 0.00000 0.00000 0.00000 2.05631 A71 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A72 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A73 2.07666 0.00000 0.00000 0.00000 0.00000 2.07667 A74 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A75 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A76 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A77 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A78 2.08134 0.00000 0.00000 0.00000 0.00000 2.08135 A79 2.09451 0.00000 0.00000 0.00000 0.00000 2.09450 A80 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A81 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A82 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A83 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A84 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A85 2.10216 0.00000 0.00000 0.00000 0.00000 2.10217 D1 1.31330 0.00000 -0.00072 -0.00009 -0.00081 1.31249 D2 -1.79416 0.00000 -0.00074 -0.00011 -0.00085 -1.79502 D3 -0.72643 0.00000 -0.00068 -0.00007 -0.00075 -0.72718 D4 2.44929 0.00000 -0.00070 -0.00009 -0.00079 2.44850 D5 -2.85879 0.00000 -0.00063 -0.00006 -0.00069 -2.85948 D6 0.31693 0.00000 -0.00065 -0.00008 -0.00074 0.31619 D7 -2.93310 0.00000 0.00005 0.00003 0.00008 -2.93302 D8 -0.25234 0.00000 0.00004 -0.00010 -0.00006 -0.25240 D9 0.24377 0.00000 0.00003 0.00001 0.00004 0.24381 D10 2.92453 0.00000 0.00002 -0.00012 -0.00010 2.92442 D11 -1.48883 0.00000 0.00002 -0.00011 -0.00009 -1.48891 D12 2.65692 0.00000 0.00001 -0.00009 -0.00008 2.65684 D13 0.58666 0.00000 0.00003 -0.00012 -0.00009 0.58657 D14 2.10745 0.00000 0.00003 0.00003 0.00006 2.10752 D15 -0.02998 0.00000 0.00002 0.00005 0.00007 -0.02991 D16 -2.10024 0.00000 0.00004 0.00002 0.00006 -2.10018 D17 -2.04653 0.00000 0.00004 -0.00029 -0.00024 -2.04678 D18 1.12843 0.00000 0.00006 -0.00027 -0.00021 1.12822 D19 0.08144 0.00000 0.00005 -0.00028 -0.00023 0.08121 D20 -3.02678 0.00000 0.00007 -0.00027 -0.00020 -3.02698 D21 2.15336 0.00000 0.00003 -0.00029 -0.00026 2.15310 D22 -0.95487 0.00000 0.00005 -0.00028 -0.00023 -0.95510 D23 -1.03071 0.00000 0.00002 -0.00007 -0.00004 -1.03075 D24 1.12212 0.00000 0.00003 -0.00006 -0.00003 1.12209 D25 -3.11029 0.00000 0.00003 -0.00004 -0.00001 -3.11030 D26 3.09330 0.00000 0.00000 -0.00005 -0.00004 3.09325 D27 -1.03707 0.00000 0.00001 -0.00004 -0.00003 -1.03709 D28 1.01371 0.00000 0.00001 -0.00002 -0.00001 1.01370 D29 1.03452 0.00000 0.00002 -0.00003 -0.00001 1.03450 D30 -3.09585 0.00000 0.00003 -0.00003 0.00000 -3.09584 D31 -1.04507 0.00000 0.00002 0.00000 0.00002 -1.04505 D32 -3.07632 0.00000 -0.00007 -0.00018 -0.00025 -3.07658 D33 -0.12698 0.00000 -0.00005 0.00030 0.00025 -0.12674 D34 0.09876 0.00000 -0.00005 -0.00017 -0.00022 0.09853 D35 3.04810 0.00000 -0.00004 0.00032 0.00028 3.04837 D36 1.92372 0.00000 -0.00004 0.00000 -0.00004 1.92368 D37 -0.21552 0.00000 -0.00005 -0.00002 -0.00007 -0.21558 D38 -2.27587 0.00000 -0.00006 -0.00001 -0.00007 -2.27594 D39 -3.10376 0.00000 0.00000 -0.00002 -0.00002 -3.10378 D40 -1.13839 0.00000 0.00002 -0.00003 -0.00001 -1.13841 D41 1.19296 0.00000 0.00002 -0.00003 -0.00001 1.19295 D42 -3.09177 0.00000 0.00003 0.00024 0.00027 -3.09149 D43 -1.00675 0.00000 0.00002 0.00024 0.00026 -1.00649 D44 1.09582 0.00000 0.00002 0.00024 0.00026 1.09608 D45 0.24662 0.00000 0.00001 -0.00025 -0.00024 0.24638 D46 2.33164 0.00000 0.00000 -0.00026 -0.00025 2.33138 D47 -1.84897 0.00000 0.00000 -0.00026 -0.00025 -1.84923 D48 -2.52668 0.00000 -0.00012 0.00030 0.00019 -2.52650 D49 0.61302 0.00000 -0.00011 0.00030 0.00019 0.61321 D50 1.66933 0.00000 -0.00011 0.00031 0.00020 1.66953 D51 -1.47415 0.00000 -0.00011 0.00031 0.00020 -1.47395 D52 -0.39886 0.00000 -0.00010 0.00029 0.00019 -0.39867 D53 2.74084 0.00000 -0.00010 0.00029 0.00019 2.74103 D54 2.81939 0.00000 -0.00003 0.00000 -0.00003 2.81936 D55 0.17645 0.00000 0.00005 0.00010 0.00015 0.17660 D56 -0.32416 0.00000 -0.00003 0.00000 -0.00003 -0.32419 D57 -2.96710 0.00000 0.00005 0.00010 0.00015 -2.96695 D58 -1.91126 0.00000 -0.00006 -0.00002 -0.00008 -1.91134 D59 2.19094 0.00000 -0.00006 -0.00003 -0.00009 2.19085 D60 0.07463 0.00000 -0.00008 0.00000 -0.00008 0.07455 D61 0.74096 0.00000 -0.00014 -0.00012 -0.00026 0.74069 D62 -1.44003 -0.00001 -0.00014 -0.00013 -0.00027 -1.44030 D63 2.72684 0.00000 -0.00016 -0.00011 -0.00027 2.72658 D64 -1.02878 0.00000 -0.00002 -0.00013 -0.00015 -1.02893 D65 -2.95639 0.00000 -0.00002 -0.00013 -0.00015 -2.95654 D66 0.94465 0.00000 -0.00003 -0.00014 -0.00017 0.94448 D67 1.15489 0.00000 -0.00001 -0.00013 -0.00014 1.15475 D68 -0.77273 0.00000 -0.00001 -0.00013 -0.00014 -0.77286 D69 3.12832 0.00000 -0.00002 -0.00014 -0.00016 3.12816 D70 -3.02782 0.00000 -0.00002 -0.00014 -0.00016 -3.02798 D71 1.32775 0.00000 -0.00002 -0.00014 -0.00016 1.32759 D72 -1.05439 0.00000 -0.00003 -0.00015 -0.00017 -1.05457 D73 -1.00600 0.00000 -0.00006 0.00006 0.00000 -1.00600 D74 1.14635 0.00000 -0.00005 0.00006 0.00000 1.14635 D75 3.13681 0.00000 -0.00006 0.00007 0.00001 3.13682 D76 3.13113 0.00000 -0.00006 0.00005 -0.00001 3.13112 D77 -0.99971 0.00000 -0.00005 0.00004 -0.00001 -0.99971 D78 0.99076 0.00000 -0.00006 0.00006 0.00000 0.99076 D79 1.07668 0.00000 -0.00004 0.00004 0.00001 1.07669 D80 -3.05415 0.00000 -0.00003 0.00004 0.00001 -3.05415 D81 -1.06369 0.00000 -0.00004 0.00005 0.00001 -1.06368 D82 -0.50990 0.00000 0.00011 -0.00012 -0.00001 -0.50990 D83 2.67798 0.00000 0.00011 -0.00015 -0.00004 2.67794 D84 -2.66421 0.00000 0.00011 -0.00011 0.00000 -2.66421 D85 0.52367 0.00000 0.00011 -0.00014 -0.00003 0.52364 D86 1.61435 0.00000 0.00011 -0.00012 -0.00001 1.61434 D87 -1.48096 0.00000 0.00012 -0.00016 -0.00004 -1.48100 D88 -3.09055 0.00000 0.00000 0.00000 -0.00001 -3.09055 D89 0.08356 0.00000 0.00000 -0.00001 -0.00001 0.08355 D90 0.00517 0.00000 -0.00001 0.00003 0.00002 0.00519 D91 -3.10390 0.00000 -0.00001 0.00002 0.00001 -3.10389 D92 3.08911 0.00000 0.00000 0.00001 0.00001 3.08913 D93 -0.05140 0.00000 0.00000 0.00002 0.00002 -0.05138 D94 -0.00878 0.00000 0.00001 -0.00002 -0.00001 -0.00880 D95 3.13388 0.00000 0.00000 -0.00001 -0.00001 3.13388 D96 0.00198 0.00000 0.00000 -0.00002 -0.00001 0.00197 D97 -3.13355 0.00000 0.00000 -0.00001 -0.00001 -3.13356 D98 3.11145 0.00000 0.00000 -0.00001 -0.00001 3.11144 D99 -0.02408 0.00000 0.00000 -0.00001 0.00000 -0.02408 D100 0.00522 0.00000 0.00000 -0.00001 -0.00001 0.00521 D101 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D102 -3.13745 0.00000 0.00000 -0.00001 -0.00001 -3.13746 D103 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D104 -0.00569 0.00000 0.00000 -0.00001 -0.00001 -0.00570 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D106 3.12979 0.00000 0.00000 -0.00001 -0.00001 3.12978 D107 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D108 0.00214 0.00000 0.00000 0.00002 0.00001 0.00216 D109 3.13689 0.00000 0.00000 0.00001 0.00000 3.13689 D110 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D111 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.187345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,46) 1.0827 -DE/DX = 0.0 ! ! R4 R(1,47) 1.0813 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2166 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3376 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4551 -DE/DX = 0.0 ! ! R8 R(4,10) 1.0108 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5346 -DE/DX = 0.0 ! ! R10 R(5,8) 1.529 -DE/DX = 0.0 ! ! R11 R(5,31) 1.0853 -DE/DX = 0.0 ! ! R12 R(6,7) 1.2059 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3449 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4044 -DE/DX = 0.0 ! ! R15 R(8,32) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,33) 1.0811 -DE/DX = 0.0 ! ! R17 R(9,19) 1.658 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4411 -DE/DX = 0.0 ! ! R19 R(11,13) 0.9988 -DE/DX = 0.0 ! ! R20 R(12,34) 1.0828 -DE/DX = 0.0 ! ! R21 R(12,35) 1.0829 -DE/DX = 0.0 ! ! R22 R(12,45) 1.0855 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5161 -DE/DX = 0.0 ! ! R24 R(14,36) 1.0847 -DE/DX = 0.0 ! ! R25 R(14,48) 1.0857 -DE/DX = 0.0 ! ! R26 R(14,49) 1.0811 -DE/DX = 0.0 ! ! R27 R(15,16) 1.2047 -DE/DX = 0.0 ! ! R28 R(15,17) 1.3495 -DE/DX = 0.0 ! ! R29 R(17,18) 1.4573 -DE/DX = 0.0 ! ! R30 R(17,29) 0.9962 -DE/DX = 0.0 ! ! R31 R(18,19) 1.8448 -DE/DX = 0.0 ! ! R32 R(18,22) 1.5335 -DE/DX = 0.0 ! ! R33 R(18,44) 1.0804 -DE/DX = 0.0 ! ! R34 R(19,20) 1.4914 -DE/DX = 0.0 ! ! R35 R(19,21) 1.4713 -DE/DX = 0.0 ! ! R36 R(22,23) 1.5197 -DE/DX = 0.0 ! ! R37 R(22,37) 1.0847 -DE/DX = 0.0 ! ! R38 R(22,43) 1.0855 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3914 -DE/DX = 0.0 ! ! R40 R(23,25) 1.3933 -DE/DX = 0.0 ! ! R41 R(24,26) 1.387 -DE/DX = 0.0 ! ! R42 R(24,38) 1.0729 -DE/DX = 0.0 ! ! R43 R(25,27) 1.3846 -DE/DX = 0.0 ! ! R44 R(25,39) 1.077 -DE/DX = 0.0 ! ! R45 R(26,28) 1.3845 -DE/DX = 0.0 ! ! R46 R(26,40) 1.0764 -DE/DX = 0.0 ! ! R47 R(27,28) 1.3854 -DE/DX = 0.0 ! ! R48 R(27,41) 1.0768 -DE/DX = 0.0 ! ! R49 R(28,42) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,30) 108.5235 -DE/DX = 0.0 ! ! A2 A(2,1,46) 108.5118 -DE/DX = 0.0 ! ! A3 A(2,1,47) 112.4132 -DE/DX = 0.0 ! ! A4 A(30,1,46) 107.7873 -DE/DX = 0.0 ! ! A5 A(30,1,47) 109.2546 -DE/DX = 0.0 ! ! A6 A(46,1,47) 110.2278 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8607 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.2615 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.8465 -DE/DX = 0.0 ! ! A10 A(2,4,5) 123.0779 -DE/DX = 0.0 ! ! A11 A(2,4,10) 116.667 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.1974 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.2511 -DE/DX = 0.0 ! ! A14 A(4,5,8) 109.2043 -DE/DX = 0.0 ! ! A15 A(4,5,31) 108.4843 -DE/DX = 0.0 ! ! A16 A(6,5,8) 110.1587 -DE/DX = 0.0 ! ! A17 A(6,5,31) 107.7213 -DE/DX = 0.0 ! ! A18 A(8,5,31) 108.9463 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.2666 -DE/DX = 0.0 ! ! A20 A(5,6,11) 115.116 -DE/DX = 0.0 ! ! A21 A(7,6,11) 122.5884 -DE/DX = 0.0 ! ! A22 A(5,8,9) 109.9054 -DE/DX = 0.0 ! ! A23 A(5,8,32) 110.2264 -DE/DX = 0.0 ! ! A24 A(5,8,33) 109.1151 -DE/DX = 0.0 ! ! A25 A(9,8,32) 111.5487 -DE/DX = 0.0 ! ! A26 A(9,8,33) 108.7398 -DE/DX = 0.0 ! ! A27 A(32,8,33) 107.2285 -DE/DX = 0.0 ! ! A28 A(8,9,19) 119.2311 -DE/DX = 0.0 ! ! A29 A(6,11,12) 121.0816 -DE/DX = 0.0 ! ! A30 A(6,11,13) 117.8021 -DE/DX = 0.0 ! ! A31 A(12,11,13) 120.1867 -DE/DX = 0.0 ! ! A32 A(11,12,34) 108.5699 -DE/DX = 0.0 ! ! A33 A(11,12,35) 110.7866 -DE/DX = 0.0 ! ! A34 A(11,12,45) 111.8923 -DE/DX = 0.0 ! ! A35 A(34,12,35) 108.8371 -DE/DX = 0.0 ! ! A36 A(34,12,45) 108.7816 -DE/DX = 0.0 ! ! A37 A(35,12,45) 107.9116 -DE/DX = 0.0 ! ! A38 A(15,14,36) 112.2336 -DE/DX = 0.0 ! ! A39 A(15,14,48) 108.4465 -DE/DX = 0.0 ! ! A40 A(15,14,49) 109.1599 -DE/DX = 0.0 ! ! A41 A(36,14,48) 108.2893 -DE/DX = 0.0 ! ! A42 A(36,14,49) 109.7587 -DE/DX = 0.0 ! ! A43 A(48,14,49) 108.8868 -DE/DX = 0.0 ! ! A44 A(14,15,16) 121.0891 -DE/DX = 0.0 ! ! A45 A(14,15,17) 114.5884 -DE/DX = 0.0 ! ! A46 A(16,15,17) 124.3224 -DE/DX = 0.0 ! ! A47 A(15,17,18) 123.1273 -DE/DX = 0.0 ! ! A48 A(15,17,29) 116.5256 -DE/DX = 0.0 ! ! A49 A(18,17,29) 114.456 -DE/DX = 0.0 ! ! A50 A(17,18,19) 108.6552 -DE/DX = 0.0 ! ! A51 A(17,18,22) 112.5287 -DE/DX = 0.0 ! ! A52 A(17,18,44) 106.9486 -DE/DX = 0.0 ! ! A53 A(19,18,22) 112.2672 -DE/DX = 0.0 ! ! A54 A(19,18,44) 105.7978 -DE/DX = 0.0 ! ! A55 A(22,18,44) 110.2891 -DE/DX = 0.0 ! ! A56 A(9,19,18) 96.2461 -DE/DX = 0.0 ! ! A57 A(9,19,20) 106.9151 -DE/DX = 0.0 ! ! A58 A(9,19,21) 109.1758 -DE/DX = 0.0 ! ! A59 A(18,19,20) 109.5083 -DE/DX = 0.0 ! ! A60 A(18,19,21) 110.0839 -DE/DX = 0.0 ! ! A61 A(20,19,21) 121.8259 -DE/DX = 0.0 ! ! A62 A(18,22,23) 117.4429 -DE/DX = 0.0 ! ! A63 A(18,22,37) 108.5909 -DE/DX = 0.0 ! ! A64 A(18,22,43) 107.0273 -DE/DX = 0.0 ! ! A65 A(23,22,37) 108.3693 -DE/DX = 0.0 ! ! A66 A(23,22,43) 108.8238 -DE/DX = 0.0 ! ! A67 A(37,22,43) 106.0163 -DE/DX = 0.0 ! ! A68 A(22,23,24) 123.377 -DE/DX = 0.0 ! ! A69 A(22,23,25) 118.7546 -DE/DX = 0.0 ! ! A70 A(24,23,25) 117.8176 -DE/DX = 0.0 ! ! A71 A(23,24,26) 120.7812 -DE/DX = 0.0 ! ! A72 A(23,24,38) 120.209 -DE/DX = 0.0 ! ! A73 A(26,24,38) 118.9841 -DE/DX = 0.0 ! ! A74 A(23,25,27) 121.5261 -DE/DX = 0.0 ! ! A75 A(23,25,39) 119.1624 -DE/DX = 0.0 ! ! A76 A(27,25,39) 119.3114 -DE/DX = 0.0 ! ! A77 A(24,26,28) 120.7405 -DE/DX = 0.0 ! ! A78 A(24,26,40) 119.2522 -DE/DX = 0.0 ! ! A79 A(28,26,40) 120.0064 -DE/DX = 0.0 ! ! A80 A(25,27,28) 120.0467 -DE/DX = 0.0 ! ! A81 A(25,27,41) 119.7578 -DE/DX = 0.0 ! ! A82 A(28,27,41) 120.195 -DE/DX = 0.0 ! ! A83 A(26,28,27) 119.0857 -DE/DX = 0.0 ! ! A84 A(26,28,42) 120.468 -DE/DX = 0.0 ! ! A85 A(27,28,42) 120.4451 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 75.2466 -DE/DX = 0.0 ! ! D2 D(30,1,2,4) -102.798 -DE/DX = 0.0 ! ! D3 D(46,1,2,3) -41.6214 -DE/DX = 0.0 ! ! D4 D(46,1,2,4) 140.334 -DE/DX = 0.0 ! ! D5 D(47,1,2,3) -163.7966 -DE/DX = 0.0 ! ! D6 D(47,1,2,4) 18.1588 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) -168.0542 -DE/DX = 0.0 ! ! D8 D(1,2,4,10) -14.4581 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) 13.9668 -DE/DX = 0.0 ! ! D10 D(3,2,4,10) 167.563 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) -85.3035 -DE/DX = 0.0 ! ! D12 D(2,4,5,8) 152.2304 -DE/DX = 0.0 ! ! D13 D(2,4,5,31) 33.6131 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) 120.7483 -DE/DX = 0.0 ! ! D15 D(10,4,5,8) -1.7179 -DE/DX = 0.0 ! ! D16 D(10,4,5,31) -120.3351 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -117.2576 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) 64.6542 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 4.6663 -DE/DX = 0.0 ! ! D20 D(8,5,6,11) -173.4219 -DE/DX = 0.0 ! ! D21 D(31,5,6,7) 123.3784 -DE/DX = 0.0 ! ! D22 D(31,5,6,11) -54.7098 -DE/DX = 0.0 ! ! D23 D(4,5,8,9) -59.0552 -DE/DX = 0.0 ! ! D24 D(4,5,8,32) 64.2925 -DE/DX = 0.0 ! ! D25 D(4,5,8,33) -178.2065 -DE/DX = 0.0 ! ! D26 D(6,5,8,9) 177.2328 -DE/DX = 0.0 ! ! D27 D(6,5,8,32) -59.4195 -DE/DX = 0.0 ! ! D28 D(6,5,8,33) 58.0815 -DE/DX = 0.0 ! ! D29 D(31,5,8,9) 59.2735 -DE/DX = 0.0 ! ! D30 D(31,5,8,32) -177.3789 -DE/DX = 0.0 ! ! D31 D(31,5,8,33) -59.8779 -DE/DX = 0.0 ! ! D32 D(5,6,11,12) -176.2604 -DE/DX = 0.0 ! ! D33 D(5,6,11,13) -7.2757 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 5.6583 -DE/DX = 0.0 ! ! D35 D(7,6,11,13) 174.643 -DE/DX = 0.0 ! ! D36 D(5,8,9,19) 110.2211 -DE/DX = 0.0 ! ! D37 D(32,8,9,19) -12.3483 -DE/DX = 0.0 ! ! D38 D(33,8,9,19) -130.3979 -DE/DX = 0.0 ! ! D39 D(8,9,19,18) -177.8326 -DE/DX = 0.0 ! ! D40 D(8,9,19,20) -65.2252 -DE/DX = 0.0 ! ! D41 D(8,9,19,21) 68.3514 -DE/DX = 0.0 ! ! D42 D(6,11,12,34) -177.1452 -DE/DX = 0.0 ! ! D43 D(6,11,12,35) -57.6828 -DE/DX = 0.0 ! ! D44 D(6,11,12,45) 62.7859 -DE/DX = 0.0 ! ! D45 D(13,11,12,34) 14.1305 -DE/DX = 0.0 ! ! D46 D(13,11,12,35) 133.5929 -DE/DX = 0.0 ! ! D47 D(13,11,12,45) -105.9385 -DE/DX = 0.0 ! ! D48 D(36,14,15,16) -144.7683 -DE/DX = 0.0 ! ! D49 D(36,14,15,17) 35.1236 -DE/DX = 0.0 ! ! D50 D(48,14,15,16) 95.6454 -DE/DX = 0.0 ! ! D51 D(48,14,15,17) -84.4628 -DE/DX = 0.0 ! ! D52 D(49,14,15,16) -22.8532 -DE/DX = 0.0 ! ! D53 D(49,14,15,17) 157.0386 -DE/DX = 0.0 ! ! D54 D(14,15,17,18) 161.539 -DE/DX = 0.0 ! ! D55 D(14,15,17,29) 10.1096 -DE/DX = 0.0 ! ! D56 D(16,15,17,18) -18.5731 -DE/DX = 0.0 ! ! D57 D(16,15,17,29) -170.0026 -DE/DX = 0.0 ! ! D58 D(15,17,18,19) -109.5072 -DE/DX = 0.0 ! ! D59 D(15,17,18,22) 125.5316 -DE/DX = 0.0 ! ! D60 D(15,17,18,44) 4.2757 -DE/DX = 0.0 ! ! D61 D(29,17,18,19) 42.4537 -DE/DX = 0.0 ! ! D62 D(29,17,18,22) -82.5075 -DE/DX = 0.0 ! ! D63 D(29,17,18,44) 156.2367 -DE/DX = 0.0 ! ! D64 D(17,18,19,9) -58.9446 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) -169.3888 -DE/DX = 0.0 ! ! D66 D(17,18,19,21) 54.1244 -DE/DX = 0.0 ! ! D67 D(22,18,19,9) 66.1702 -DE/DX = 0.0 ! ! D68 D(22,18,19,20) -44.2739 -DE/DX = 0.0 ! ! D69 D(22,18,19,21) 179.2393 -DE/DX = 0.0 ! ! D70 D(44,18,19,9) -173.4814 -DE/DX = 0.0 ! ! D71 D(44,18,19,20) 76.0745 -DE/DX = 0.0 ! ! D72 D(44,18,19,21) -60.4123 -DE/DX = 0.0 ! ! D73 D(17,18,22,23) -57.6396 -DE/DX = 0.0 ! ! D74 D(17,18,22,37) 65.6808 -DE/DX = 0.0 ! ! D75 D(17,18,22,43) 179.726 -DE/DX = 0.0 ! ! D76 D(19,18,22,23) 179.4006 -DE/DX = 0.0 ! ! D77 D(19,18,22,37) -57.2789 -DE/DX = 0.0 ! ! D78 D(19,18,22,43) 56.7663 -DE/DX = 0.0 ! ! D79 D(44,18,22,23) 61.6894 -DE/DX = 0.0 ! ! D80 D(44,18,22,37) -174.9902 -DE/DX = 0.0 ! ! D81 D(44,18,22,43) -60.945 -DE/DX = 0.0 ! ! D82 D(18,22,23,24) -29.2148 -DE/DX = 0.0 ! ! D83 D(18,22,23,25) 153.4368 -DE/DX = 0.0 ! ! D84 D(37,22,23,24) -152.6477 -DE/DX = 0.0 ! ! D85 D(37,22,23,25) 30.0039 -DE/DX = 0.0 ! ! D86 D(43,22,23,24) 92.4957 -DE/DX = 0.0 ! ! D87 D(43,22,23,25) -84.8526 -DE/DX = 0.0 ! ! D88 D(22,23,24,26) -177.0753 -DE/DX = 0.0 ! ! D89 D(22,23,24,38) 4.7879 -DE/DX = 0.0 ! ! D90 D(25,23,24,26) 0.2963 -DE/DX = 0.0 ! ! D91 D(25,23,24,38) -177.8405 -DE/DX = 0.0 ! ! D92 D(22,23,25,27) 176.9932 -DE/DX = 0.0 ! ! D93 D(22,23,25,39) -2.9453 -DE/DX = 0.0 ! ! D94 D(24,23,25,27) -0.5033 -DE/DX = 0.0 ! ! D95 D(24,23,25,39) 179.5583 -DE/DX = 0.0 ! ! D96 D(23,24,26,28) 0.1134 -DE/DX = 0.0 ! ! D97 D(23,24,26,40) -179.539 -DE/DX = 0.0 ! ! D98 D(38,24,26,28) 178.2728 -DE/DX = 0.0 ! ! D99 D(38,24,26,40) -1.3797 -DE/DX = 0.0 ! ! D100 D(23,25,27,28) 0.2989 -DE/DX = 0.0 ! ! D101 D(23,25,27,41) -179.957 -DE/DX = 0.0 ! ! D102 D(39,25,27,28) -179.7628 -DE/DX = 0.0 ! ! D103 D(39,25,27,41) -0.0187 -DE/DX = 0.0 ! ! D104 D(24,26,28,27) -0.3262 -DE/DX = 0.0 ! ! D105 D(24,26,28,42) -179.934 -DE/DX = 0.0 ! ! D106 D(40,26,28,27) 179.3237 -DE/DX = 0.0 ! ! D107 D(40,26,28,42) -0.2841 -DE/DX = 0.0 ! ! D108 D(25,27,28,26) 0.1227 -DE/DX = 0.0 ! ! D109 D(25,27,28,42) 179.7305 -DE/DX = 0.0 ! ! D110 D(41,27,28,26) -179.6203 -DE/DX = 0.0 ! ! D111 D(41,27,28,42) -0.0125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545317 -3.552934 -1.617756 2 6 0 0.669647 -3.139909 -0.815781 3 8 0 1.789922 -3.447774 -1.176852 4 7 0 0.408587 -2.465463 0.309439 5 6 0 1.432963 -1.771492 1.075195 6 6 0 2.151978 -2.702197 2.061048 7 8 0 2.106669 -2.534670 3.254392 8 6 0 0.794544 -0.601768 1.824863 9 8 0 0.192356 0.279511 0.912171 10 1 0 -0.527646 -2.098368 0.411460 11 7 0 2.866640 -3.690912 1.495010 12 6 0 3.527809 -4.686232 2.300643 13 1 0 2.789116 -3.814980 0.506964 14 6 0 -0.586805 4.954623 0.932356 15 6 0 -1.427862 3.974935 0.137830 16 8 0 -2.547453 4.254152 -0.208259 17 7 0 -0.817297 2.802713 -0.134522 18 6 0 -1.540908 1.600063 -0.526450 19 15 0 -1.461406 0.385452 0.859783 20 8 0 -1.966397 -0.937690 0.392217 21 8 0 -1.945576 1.005417 2.103117 22 6 0 -1.028859 1.010070 -1.846087 23 6 0 -1.055233 1.908184 -3.071780 24 6 0 -1.982467 2.929783 -3.252388 25 6 0 -0.142008 1.670307 -4.096766 26 6 0 -1.995282 3.678527 -4.419877 27 6 0 -0.155124 2.413359 -5.264998 28 6 0 -1.086844 3.424712 -5.433402 29 1 0 0.045097 2.630989 0.333583 30 1 0 -0.728412 -4.609466 -1.447119 31 1 0 2.175557 -1.384357 0.384819 32 1 0 0.082980 -0.967616 2.552191 33 1 0 1.562075 -0.068230 2.368082 34 1 0 4.080485 -5.348358 1.645906 35 1 0 4.218989 -4.222682 2.993584 36 1 0 0.464297 4.899948 0.670250 37 1 0 -0.011779 0.663263 -1.698249 38 1 0 -2.680874 3.168788 -2.473795 39 1 0 0.589950 0.889420 -3.976766 40 1 0 -2.718608 4.468002 -4.530537 41 1 0 0.563626 2.204739 -6.039190 42 1 0 -1.100043 4.009265 -6.337285 43 1 0 -1.621178 0.123293 -2.048842 44 1 0 -2.581910 1.874515 -0.617713 45 1 0 2.821250 -5.274767 2.877385 46 1 0 -0.324065 -3.421215 -2.669438 47 1 0 -1.428247 -2.989910 -1.348069 48 1 0 -0.687729 4.717538 1.987040 49 1 0 -0.954206 5.957021 0.762296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513238 0.000000 3 O 2.378822 1.216622 0.000000 4 N 2.409690 1.337590 2.254346 0.000000 5 C 3.786702 2.455811 2.830027 1.455103 0.000000 6 C 4.640340 3.265737 3.342299 2.482658 1.534634 7 O 5.639833 4.358630 4.535417 3.400150 2.405249 8 C 4.728238 3.664800 4.254506 2.432865 1.528998 9 O 4.651056 3.860836 4.561675 2.818674 2.402560 10 H 2.496756 2.006100 3.116850 1.010792 2.095562 11 N 4.620584 3.235759 2.890897 2.991543 2.432252 12 C 5.764423 4.502478 4.080074 4.315815 3.792864 13 H 3.962517 2.587957 1.992100 2.743561 2.517515 14 C 8.881628 8.375923 8.983198 7.512423 7.024278 15 C 7.780089 7.478631 8.196288 6.699308 6.487249 16 O 8.182042 8.086466 8.892167 7.359307 7.334803 17 N 6.532090 6.163592 6.852199 5.427115 5.239316 18 C 5.360553 5.238091 6.082607 4.585602 4.772479 19 P 4.742183 4.447141 5.423341 3.453616 3.616100 20 O 3.591512 3.641120 4.782513 2.825154 3.566137 21 O 6.048486 5.704654 6.674057 4.561400 4.492479 22 C 4.594230 4.600953 5.316556 4.334959 4.725625 23 C 5.674328 5.792062 6.353891 5.718758 6.076885 24 C 6.838351 7.057756 7.694933 6.892926 7.245352 25 C 5.795722 5.878931 6.201049 6.068146 6.409032 26 C 7.889760 8.159805 8.696502 8.117489 8.464714 27 C 7.003661 7.163418 7.406012 7.429335 7.760995 28 C 7.971195 8.215956 8.580505 8.361261 8.701252 29 H 6.511315 5.917294 6.502091 5.109455 4.675254 30 H 1.085772 2.124325 2.786499 2.995833 4.368948 31 H 4.014497 2.605987 2.616337 2.072837 1.085328 32 H 4.946422 4.050465 4.792765 2.716525 2.156430 33 H 5.698348 4.513161 4.903039 3.363819 2.142272 34 H 5.939114 4.750891 4.102056 4.855930 4.486542 35 H 6.664205 5.318034 4.888086 4.981126 4.177379 36 H 8.815072 8.178615 8.651793 7.374453 6.753547 37 H 4.250583 3.963232 4.518695 3.741182 3.963244 38 H 7.104573 7.333120 8.090053 7.002567 7.343388 39 H 5.156381 5.121881 5.300066 5.446070 5.771779 40 H 8.805844 9.119210 9.707396 9.015412 9.359009 41 H 7.343680 7.473989 7.556258 7.882887 8.196379 42 H 8.931323 9.204863 9.517846 9.400904 9.735406 43 H 3.854602 4.173344 5.014827 4.047603 4.762100 44 H 5.882601 5.979657 6.910304 5.351457 5.681418 45 H 5.874077 4.777708 4.564908 4.506382 4.177101 46 H 1.082746 2.121943 2.587945 3.213090 4.453203 47 H 1.081339 2.169559 3.255083 2.529098 3.942496 48 H 9.023056 8.452085 9.100620 7.457330 6.887402 49 H 9.811783 9.374505 9.987026 8.544034 8.094837 6 7 8 9 10 6 C 0.000000 7 O 1.205897 0.000000 8 C 2.512014 2.738857 0.000000 9 O 3.748416 4.131611 1.404382 0.000000 10 H 3.204082 3.900287 2.446570 2.534447 0.000000 11 N 1.344878 2.238275 3.734327 4.822422 3.902750 12 C 2.426255 2.749272 4.937606 6.140986 5.168440 13 H 2.014797 3.106974 4.004985 4.865410 3.735879 14 C 8.209858 8.290728 5.794668 4.739638 7.072447 15 C 7.816529 8.036220 5.360166 4.108634 6.145752 16 O 8.696275 8.929664 6.235582 4.955772 6.694637 17 N 6.628813 6.965772 4.245905 2.912304 4.939897 18 C 6.232335 6.685477 3.978827 2.611071 3.947754 19 P 4.902362 5.195423 2.644861 1.657979 2.691144 20 O 4.781161 5.228026 3.128596 2.532221 1.848661 21 O 5.526131 5.502576 3.188844 2.552654 3.808636 22 C 6.258143 6.957844 4.404394 3.103718 3.874289 23 C 7.608399 8.352067 5.805053 4.481174 5.335144 24 C 8.777554 9.429712 6.779537 5.394196 6.389256 25 C 7.893025 8.762300 6.411329 5.209181 5.888610 26 C 9.995789 10.692251 8.068509 6.691024 7.672567 27 C 9.228358 10.108348 7.762666 6.544575 7.260621 28 C 10.207632 11.008656 8.510850 7.196870 8.060987 29 H 5.988820 6.282136 3.638173 2.426087 4.764548 30 H 4.923572 5.869129 5.393228 5.506011 3.130533 31 H 2.132370 3.092315 2.143215 2.641901 2.796038 32 H 2.744221 2.654065 1.081284 2.063239 2.496837 33 H 2.716623 2.676837 1.081136 2.028974 3.509526 34 H 3.300553 3.794735 5.775773 6.879595 5.772449 35 H 2.730207 2.716486 5.118960 6.388724 5.806085 36 H 7.910448 8.040442 5.631258 4.634751 7.073001 37 H 5.490035 6.264443 3.829200 2.646361 3.513345 38 H 8.853798 9.394793 6.691344 5.297937 6.379970 39 H 7.196864 8.143370 5.993697 4.942851 5.425166 40 H 10.889598 11.529346 8.856405 7.459238 8.505342 41 H 9.602851 10.545788 8.353032 7.222587 7.830612 42 H 11.231713 12.046010 9.564086 8.254452 9.120108 43 H 6.253903 7.006133 4.622447 3.475760 3.490655 44 H 7.108569 7.511117 4.847535 3.546989 4.589443 45 H 2.780728 2.856727 5.201179 6.451601 5.233107 46 H 5.387511 6.464224 5.422113 5.175904 3.359063 47 H 4.952057 5.821127 4.550991 4.292336 2.168380 48 H 7.944929 7.874603 5.524351 4.650374 6.997475 49 H 9.290705 9.364204 6.870581 5.794065 8.074300 11 12 13 14 15 11 N 0.000000 12 C 1.441128 0.000000 13 H 0.998819 2.126507 0.000000 14 C 9.326743 10.571109 9.406579 0.000000 15 C 8.891001 10.210400 8.865774 1.516059 0.000000 16 O 9.764095 11.096570 9.700587 2.373984 1.204667 17 N 7.641593 8.994125 7.563834 2.412897 1.349470 18 C 7.176852 8.555808 7.009974 3.780410 2.468616 19 P 5.979317 7.258810 5.986237 4.652689 3.661521 20 O 5.670505 6.919535 5.559394 6.075720 4.948598 21 O 6.751498 7.898850 6.942711 4.337415 3.598392 22 C 6.959674 8.390855 6.587479 4.845065 3.589646 23 C 8.221103 9.661963 7.767949 5.053050 3.835611 24 C 9.480783 10.918012 9.077035 4.853857 3.590753 25 C 8.310391 9.736529 7.737841 6.023009 4.989643 26 C 10.626985 12.068104 10.164491 5.679667 4.602446 27 C 9.596400 11.009410 8.987563 6.712046 5.766189 28 C 10.689482 12.120144 10.135292 6.566089 5.608713 29 H 7.019719 8.339085 7.007868 2.481351 2.003527 30 H 4.735427 5.671599 4.101542 9.856660 8.757468 31 H 2.651475 4.049858 2.509841 6.936361 6.462789 32 H 4.035187 5.075257 4.428726 6.176195 5.704437 33 H 3.948161 5.019423 4.359763 5.648721 5.500994 34 H 2.059931 1.082840 2.305661 11.333321 10.933434 35 H 2.087427 1.082948 2.897247 10.562540 10.355829 36 H 8.958479 10.195005 9.021164 1.084668 2.172415 37 H 6.118909 7.558897 5.723866 5.066212 4.042728 38 H 9.673769 11.092536 9.358351 4.379063 3.006742 39 H 7.490200 8.895211 6.860870 6.481520 5.524660 40 H 11.578864 13.018554 11.149853 5.884265 4.868551 41 H 9.840059 11.217160 9.167440 7.582071 6.727198 42 H 11.677849 13.101240 11.099014 7.348795 6.483499 43 H 6.873686 8.280195 6.441493 5.770547 4.433289 44 H 8.069961 9.428090 7.904630 3.983745 2.512855 45 H 2.102764 1.085463 2.784045 10.956204 10.541210 46 H 5.253187 6.413962 4.465028 9.121217 7.987625 47 H 5.198130 6.383816 4.680602 8.308066 7.121584 48 H 9.142082 10.310190 9.331824 1.085704 2.125755 49 H 10.402804 11.650485 10.467552 1.081067 2.131425 16 17 18 19 20 16 O 0.000000 17 N 2.259546 0.000000 18 C 2.856320 1.457253 0.000000 19 P 4.157770 2.691964 1.844788 0.000000 20 O 5.258651 3.948227 2.732248 1.491421 0.000000 21 O 4.032244 3.083880 2.726167 1.471278 2.589069 22 C 3.938613 2.487525 1.533534 2.810511 3.111711 23 C 3.991245 3.079656 2.609506 4.235667 4.574766 24 C 3.367475 3.330894 3.064942 4.863649 5.314203 25 C 5.251943 4.175852 3.835233 5.287631 5.502819 26 C 4.286486 4.529786 4.436806 6.245333 6.668324 27 C 5.889173 5.187664 5.003567 6.582683 6.820140 28 C 5.488485 5.342065 5.254873 6.998684 7.330893 29 H 3.106375 0.996161 2.077951 2.754791 4.096952 30 H 9.132766 7.528029 6.329774 5.550521 4.289255 31 H 7.379115 5.172857 4.852761 4.072506 4.165975 32 H 6.465765 4.716387 4.325277 2.660858 2.977639 33 H 6.496825 4.490741 4.559608 3.409139 4.136439 34 H 11.814215 9.674614 9.197812 8.012934 7.588841 35 H 11.308989 9.192682 8.914674 7.619376 7.471097 36 H 3.203040 2.586220 4.042546 4.911713 6.329580 37 H 4.641572 2.769719 2.142181 2.953324 3.279272 38 H 2.515645 3.013159 2.748195 4.510744 5.058425 39 H 5.946962 4.517065 4.117068 5.277712 5.381566 40 H 4.330948 5.070810 5.064066 6.877741 7.349886 41 H 6.919441 6.093409 5.931695 7.416629 7.592027 42 H 6.302375 6.325344 6.305904 8.066002 8.396971 43 H 4.616246 3.389710 2.122492 2.924783 2.683958 44 H 2.414852 2.051557 1.080434 2.378200 3.050788 45 H 11.364174 9.357152 8.824840 7.379020 6.921551 46 H 8.361346 6.738424 5.593419 5.314100 4.270700 47 H 7.418100 5.949827 4.664290 4.033457 2.744049 48 H 2.914212 2.860834 4.094411 4.542715 6.013323 49 H 2.525901 3.282177 4.581285 5.595457 6.978433 21 22 23 24 25 21 O 0.000000 22 C 4.054208 0.000000 23 C 5.327969 1.519746 0.000000 24 C 5.690869 2.563660 1.391419 0.000000 25 C 6.491032 2.507584 1.393256 2.384648 0.000000 26 C 7.049642 3.831323 2.415611 1.387015 2.751722 27 C 7.712143 3.797577 2.423965 2.767033 1.384581 28 C 7.961754 4.324661 2.806798 2.409131 2.399426 29 H 3.120339 2.920911 3.650983 4.130313 4.537170 30 H 6.753709 5.641687 6.725035 7.853148 6.841057 31 H 5.064316 4.580229 5.764278 7.009297 5.898024 32 H 2.865234 4.948967 6.418318 7.290332 7.156668 33 H 3.677845 5.063091 6.352056 7.289825 6.908015 34 H 8.768860 8.872937 10.064271 11.370149 10.003469 35 H 8.131901 8.851215 10.109084 11.341428 10.198955 36 H 4.798746 4.867506 5.026173 5.025465 5.789873 37 H 4.278671 1.084703 2.127254 3.381726 2.604608 38 H 5.115561 2.789845 2.142292 1.072895 3.365311 39 H 6.588424 2.678599 2.136236 3.362311 1.077008 40 H 7.522795 4.692422 3.383409 2.131123 3.828070 41 H 8.604164 4.641698 3.393254 3.843767 2.134607 42 H 8.998801 5.401028 3.883307 3.385342 3.377644 43 H 4.257011 1.085506 2.133665 3.074970 2.962295 44 H 2.926290 2.160587 2.890384 2.900765 4.254249 45 H 7.922300 8.754067 10.100221 11.312138 10.278801 46 H 6.708327 4.561899 5.394346 6.589788 5.290936 47 H 5.304805 4.050601 5.205923 6.243105 5.561238 48 H 3.921160 5.343646 5.798206 5.685422 6.826136 49 H 5.224844 5.592992 5.577045 5.132171 6.530396 26 27 28 29 30 26 C 0.000000 27 C 2.387689 0.000000 28 C 1.384527 1.385387 0.000000 29 H 5.277866 5.606386 5.930380 0.000000 30 H 8.895678 8.014046 8.975909 7.496227 0.000000 31 H 8.131039 7.195495 8.223265 4.545821 4.710665 32 H 8.632239 8.520336 9.188619 4.227720 5.469545 33 H 8.530497 8.207982 8.948775 3.704888 6.358060 34 H 12.457661 11.222532 12.400994 9.037507 5.765262 35 H 12.490223 11.461854 12.555819 8.453981 6.659296 36 H 5.783666 6.464826 6.468147 2.331790 9.815027 37 H 4.520328 3.975561 4.767885 2.829050 5.327129 38 H 2.125348 3.839388 3.371305 3.949876 8.085011 39 H 3.828693 2.130039 3.370628 4.680709 6.194751 40 H 1.076437 3.366369 2.136884 5.888323 9.791260 41 H 3.367824 1.076800 2.139945 6.408027 8.318045 42 H 2.141797 2.142332 1.076514 6.907349 9.916368 43 H 4.289691 4.211576 4.758164 3.839396 4.853670 44 H 4.249123 5.270380 5.275338 2.894544 6.794511 45 H 12.514412 11.587256 12.650032 8.756651 5.634187 46 H 7.500889 6.388092 7.422132 6.766358 1.751999 47 H 7.363802 6.794004 7.612744 6.049232 1.767072 48 H 6.621014 7.627907 7.542788 2.761275 9.939221 49 H 5.755892 7.037354 6.694539 3.499269 10.797368 31 32 33 34 35 31 H 0.000000 32 H 3.041390 0.000000 33 H 2.458024 1.740837 0.000000 34 H 4.575194 5.999359 5.894377 0.000000 35 H 4.363182 5.281747 4.970907 1.761411 0.000000 36 H 6.519384 6.173767 5.363817 10.911301 10.134987 37 H 3.649159 4.553568 4.421216 8.004348 7.986561 38 H 7.244841 7.071723 7.205878 11.628830 11.494963 39 H 5.167943 6.806826 6.489932 9.094402 9.374929 40 H 9.075444 9.357343 9.300139 13.443847 13.426490 41 H 7.533115 9.170970 8.766158 11.334826 11.673236 42 H 9.219946 10.256299 9.974781 13.346697 13.532265 43 H 4.755093 5.026305 5.447844 8.723479 8.855570 44 H 5.853102 5.022712 5.464599 10.083718 9.821889 45 H 4.665308 5.114238 5.380794 1.762847 1.753299 46 H 4.441328 5.783706 6.338506 6.460351 7.304212 47 H 4.309072 4.646021 5.593570 6.698678 7.229174 48 H 6.928105 5.764925 5.301923 11.143362 10.247759 49 H 7.989601 7.227037 6.724125 12.407275 11.634730 36 37 38 39 40 36 H 0.000000 37 H 4.877082 0.000000 38 H 4.772215 3.742084 0.000000 39 H 6.139616 2.367460 4.260602 0.000000 40 H 6.112745 5.461210 2.433016 4.905045 0.000000 41 H 7.231224 4.642307 4.916118 2.446293 4.262799 42 H 7.235055 5.822431 4.258166 4.261638 2.468710 43 H 5.878698 1.733392 3.252473 3.031984 5.122465 44 H 4.482351 3.039780 2.264946 4.723806 4.696280 45 H 10.674806 8.013906 11.410615 9.484476 13.434615 46 H 9.000932 4.209952 7.001497 4.596314 8.452057 47 H 8.360932 3.933787 6.384817 5.102192 8.210577 48 H 1.759083 5.520454 5.125457 7.200968 6.831218 49 H 1.771448 5.913232 4.607376 7.108003 5.774459 41 42 43 44 45 41 H 0.000000 42 H 2.472442 0.000000 43 H 5.002865 5.810602 0.000000 44 H 6.276612 6.282244 2.457217 0.000000 45 H 11.855176 13.655766 8.552306 9.618840 0.000000 46 H 6.617747 8.322696 3.825072 6.111644 6.640476 47 H 7.277263 8.601654 3.196926 5.052424 6.413522 48 H 8.502966 8.364571 6.186013 4.295980 10.627879 49 H 7.914774 7.363361 6.509972 4.606593 12.036641 46 47 48 49 46 H 0.000000 47 H 1.775178 0.000000 48 H 9.383728 8.430663 0.000000 49 H 10.006257 9.204669 1.762760 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211756 2.674330 1.899811 2 6 0 -2.752686 2.001999 0.656728 3 8 0 -3.265427 2.654641 -0.232836 4 7 0 -2.658232 0.667825 0.642352 5 6 0 -2.886079 -0.131635 -0.551915 6 6 0 -4.371770 -0.454847 -0.760140 7 8 0 -4.792771 -1.584792 -0.747066 8 6 0 -2.074338 -1.423707 -0.454640 9 8 0 -0.708654 -1.121975 -0.327537 10 1 0 -2.048192 0.248786 1.330798 11 7 0 -5.159577 0.608973 -0.997507 12 6 0 -6.586874 0.462446 -1.132429 13 1 0 -4.753941 1.517610 -0.911032 14 6 0 3.255533 -3.359936 -1.646976 15 6 0 3.200495 -2.375475 -0.495350 16 8 0 4.028451 -2.394620 0.379490 17 7 0 2.169728 -1.506132 -0.548565 18 6 0 1.700958 -0.754875 0.608784 19 15 0 0.054786 -1.416429 1.114458 20 8 0 -0.558931 -0.506363 2.124145 21 8 0 0.138497 -2.869562 1.329060 22 6 0 1.666159 0.756818 0.353244 23 6 0 2.966438 1.427854 -0.057382 24 6 0 4.221080 0.966965 0.329276 25 6 0 2.907894 2.595277 -0.815577 26 6 0 5.371071 1.655846 -0.026777 27 6 0 4.053898 3.287292 -1.168925 28 6 0 5.296451 2.819460 -0.773336 29 1 0 1.469652 -1.687550 -1.233632 30 1 0 -3.049016 2.962641 2.528121 31 1 0 -2.546934 0.433518 -1.414190 32 1 0 -2.426751 -2.025269 0.371860 33 1 0 -2.219826 -2.001960 -1.356478 34 1 0 -7.012071 1.429939 -1.368452 35 1 0 -6.828524 -0.229575 -1.929603 36 1 0 2.921398 -2.919173 -2.580028 37 1 0 0.920581 0.961876 -0.407444 38 1 0 4.313130 0.053372 0.884232 39 1 0 1.948308 2.967527 -1.132707 40 1 0 6.329505 1.273105 0.279213 41 1 0 3.975503 4.187099 -1.755184 42 1 0 6.191902 3.350051 -1.048149 43 1 0 1.302588 1.224659 1.262784 44 1 0 2.372257 -0.981603 1.424437 45 1 0 -7.043883 0.093104 -0.219762 46 1 0 -1.693582 3.577878 1.604118 47 1 0 -1.549365 2.030338 2.461778 48 1 0 2.605639 -4.197857 -1.413993 49 1 0 4.268229 -3.722260 -1.755939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864793 0.1060736 0.0875520 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.89378 -20.44247 -20.42941 -20.42771 -20.41452 Alpha occ. eigenvalues -- -20.35524 -20.34038 -15.47921 -15.47396 -15.46943 Alpha occ. eigenvalues -- -11.25221 -11.24515 -11.24075 -11.17308 -11.17213 Alpha occ. eigenvalues -- -11.17193 -11.14324 -11.14248 -11.14067 -11.14029 Alpha occ. eigenvalues -- -11.13931 -11.13501 -11.13413 -11.13219 -11.12750 Alpha occ. eigenvalues -- -11.11914 -7.42166 -5.32022 -5.31901 -5.31847 Alpha occ. eigenvalues -- -1.29735 -1.28932 -1.28010 -1.26392 -1.15929 Alpha occ. eigenvalues -- -1.13986 -1.12820 -1.12235 -1.10506 -1.06144 Alpha occ. eigenvalues -- -0.96180 -0.94627 -0.92100 -0.91306 -0.88773 Alpha occ. eigenvalues -- -0.87094 -0.86311 -0.77826 -0.75922 -0.73140 Alpha occ. eigenvalues -- -0.70118 -0.69821 -0.68041 -0.67657 -0.63686 Alpha occ. eigenvalues -- -0.61229 -0.60231 -0.59116 -0.58087 -0.56651 Alpha occ. eigenvalues -- -0.55594 -0.54836 -0.54116 -0.53830 -0.52856 Alpha occ. eigenvalues -- -0.52211 -0.51640 -0.51290 -0.50066 -0.49405 Alpha occ. eigenvalues -- -0.49050 -0.48684 -0.48508 -0.47560 -0.47144 Alpha occ. eigenvalues -- -0.46613 -0.46012 -0.45702 -0.44650 -0.43351 Alpha occ. eigenvalues -- -0.42537 -0.42229 -0.41122 -0.41017 -0.40421 Alpha occ. eigenvalues -- -0.39491 -0.38137 -0.38017 -0.37287 -0.35349 Alpha occ. eigenvalues -- -0.33506 -0.32850 -0.32000 -0.31399 -0.30659 Alpha occ. eigenvalues -- -0.29100 -0.28800 -0.28299 -0.26414 -0.25179 Alpha occ. eigenvalues -- -0.24126 -0.22905 Alpha virt. eigenvalues -- 0.23670 0.24008 0.28511 0.30422 0.30854 Alpha virt. eigenvalues -- 0.32597 0.33265 0.33696 0.34447 0.36268 Alpha virt. eigenvalues -- 0.37269 0.37866 0.38131 0.38920 0.39269 Alpha virt. eigenvalues -- 0.39612 0.40005 0.40406 0.40735 0.41696 Alpha virt. eigenvalues -- 0.42461 0.42561 0.42849 0.42951 0.43984 Alpha virt. eigenvalues -- 0.44923 0.44963 0.46341 0.47391 0.47691 Alpha virt. eigenvalues -- 0.48143 0.49948 0.50407 0.51031 0.51722 Alpha virt. eigenvalues -- 0.52106 0.53801 0.55267 0.55575 0.56196 Alpha virt. eigenvalues -- 0.56835 0.57532 0.58533 0.60079 0.60981 Alpha virt. eigenvalues -- 0.61489 0.62864 0.63688 0.64791 0.67232 Alpha virt. eigenvalues -- 0.70146 0.72242 0.72830 0.74518 0.75015 Alpha virt. eigenvalues -- 0.76365 0.78416 0.79614 0.82246 0.83366 Alpha virt. eigenvalues -- 0.83644 0.83973 0.84342 0.84980 0.85590 Alpha virt. eigenvalues -- 0.86473 0.86580 0.87298 0.87717 0.88544 Alpha virt. eigenvalues -- 0.89539 0.89941 0.90445 0.90938 0.91210 Alpha virt. eigenvalues -- 0.92428 0.92825 0.93317 0.93437 0.94136 Alpha virt. eigenvalues -- 0.94175 0.94848 0.96889 0.97690 0.98627 Alpha virt. eigenvalues -- 0.99606 1.00303 1.03477 1.03490 1.04378 Alpha virt. eigenvalues -- 1.04877 1.05361 1.06255 1.06993 1.07353 Alpha virt. eigenvalues -- 1.08781 1.09736 1.10013 1.10368 1.12431 Alpha virt. eigenvalues -- 1.13564 1.14537 1.16182 1.17113 1.17536 Alpha virt. eigenvalues -- 1.18899 1.19094 1.19316 1.20153 1.20452 Alpha virt. eigenvalues -- 1.20715 1.21400 1.21832 1.22530 1.23330 Alpha virt. eigenvalues -- 1.23552 1.24006 1.25018 1.25249 1.26074 Alpha virt. eigenvalues -- 1.26920 1.27107 1.28035 1.28362 1.29144 Alpha virt. eigenvalues -- 1.29657 1.29759 1.30165 1.30345 1.30820 Alpha virt. eigenvalues -- 1.31420 1.32152 1.32857 1.34319 1.34591 Alpha virt. eigenvalues -- 1.35458 1.37001 1.37661 1.37754 1.39089 Alpha virt. eigenvalues -- 1.40898 1.41422 1.42807 1.43208 1.43857 Alpha virt. eigenvalues -- 1.45741 1.46126 1.47923 1.48077 1.49091 Alpha virt. eigenvalues -- 1.50144 1.51319 1.52267 1.53042 1.54002 Alpha virt. eigenvalues -- 1.55430 1.55800 1.56458 1.57050 1.59755 Alpha virt. eigenvalues -- 1.60816 1.61481 1.63424 1.64022 1.65261 Alpha virt. eigenvalues -- 1.67208 1.68499 1.70667 1.71100 1.72460 Alpha virt. eigenvalues -- 1.73378 1.73802 1.75842 1.76194 1.77128 Alpha virt. eigenvalues -- 1.78949 1.79209 1.80363 1.81337 1.81617 Alpha virt. eigenvalues -- 1.83493 1.83887 1.85221 1.85851 1.86442 Alpha virt. eigenvalues -- 1.87446 1.88996 1.90004 1.90764 1.93478 Alpha virt. eigenvalues -- 1.93701 1.97790 1.99358 2.03764 2.07121 Alpha virt. eigenvalues -- 2.07728 2.08157 2.09530 2.11622 2.12846 Alpha virt. eigenvalues -- 2.13882 2.14755 2.16865 2.18183 2.19042 Alpha virt. eigenvalues -- 2.20090 2.21412 2.22091 2.22510 2.23433 Alpha virt. eigenvalues -- 2.23688 2.24249 2.25249 2.26030 2.26321 Alpha virt. eigenvalues -- 2.27295 2.28049 2.28678 2.29691 2.30198 Alpha virt. eigenvalues -- 2.31217 2.32062 2.32449 2.33219 2.34943 Alpha virt. eigenvalues -- 2.35399 2.36986 2.37227 2.39777 2.40845 Alpha virt. eigenvalues -- 2.42420 2.43353 2.44309 2.45768 2.47006 Alpha virt. eigenvalues -- 2.48196 2.48444 2.48863 2.49375 2.50620 Alpha virt. eigenvalues -- 2.51740 2.52992 2.53569 2.55046 2.56375 Alpha virt. eigenvalues -- 2.56583 2.57322 2.58225 2.59656 2.61184 Alpha virt. eigenvalues -- 2.62660 2.62888 2.63983 2.65552 2.67118 Alpha virt. eigenvalues -- 2.67215 2.68416 2.69104 2.70644 2.71947 Alpha virt. eigenvalues -- 2.72768 2.74621 2.75386 2.78716 2.80168 Alpha virt. eigenvalues -- 2.81091 2.81519 2.81912 2.83743 2.84743 Alpha virt. eigenvalues -- 2.87081 2.88759 2.89581 2.90555 2.91392 Alpha virt. eigenvalues -- 2.92583 2.94850 2.95903 3.01915 3.02508 Alpha virt. eigenvalues -- 3.03180 3.04032 3.04906 3.08834 3.10732 Alpha virt. eigenvalues -- 3.11951 3.13803 3.15533 3.18494 3.18562 Alpha virt. eigenvalues -- 3.19531 3.20610 3.21732 3.22017 3.23531 Alpha virt. eigenvalues -- 3.23825 3.29290 3.35364 3.36476 3.36596 Alpha virt. eigenvalues -- 3.39608 3.42361 3.43942 3.45175 3.48779 Alpha virt. eigenvalues -- 3.48940 3.52124 3.56053 3.65225 3.66052 Alpha virt. eigenvalues -- 3.67881 3.92060 4.07745 4.46285 4.52153 Alpha virt. eigenvalues -- 4.53377 4.57499 4.58429 4.61554 4.62197 Alpha virt. eigenvalues -- 4.64432 4.65230 4.67021 4.70254 4.73191 Alpha virt. eigenvalues -- 4.76031 4.76747 4.80780 4.83346 4.86495 Alpha virt. eigenvalues -- 4.90408 4.92296 5.00152 5.01764 5.05477 Alpha virt. eigenvalues -- 5.09165 5.18187 5.24493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254144 0.374374 -0.070838 -0.099652 0.004969 -0.000258 2 C 0.374374 4.142823 0.544332 0.322561 -0.031921 -0.002572 3 O -0.070838 0.544332 8.274672 -0.102611 0.009826 -0.003264 4 N -0.099652 0.322561 -0.102611 7.448938 0.177221 -0.047218 5 C 0.004969 -0.031921 0.009826 0.177221 5.179743 0.356646 6 C -0.000258 -0.002572 -0.003264 -0.047218 0.356646 4.156172 7 O 0.000000 0.000010 -0.000004 0.000999 -0.074880 0.595907 8 C -0.000019 0.002851 0.000404 -0.044878 0.338568 -0.048318 9 O -0.000031 0.000025 -0.000003 0.002457 -0.048628 0.002058 10 H -0.001832 -0.009036 0.001227 0.248609 -0.021890 0.000671 11 N -0.000079 0.003502 -0.018646 0.005490 -0.118526 0.309056 12 C 0.000001 -0.000047 0.000388 -0.000342 0.005282 -0.034013 13 H 0.000705 -0.001636 0.038622 -0.003424 0.001475 -0.014528 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000002 0.000004 0.000000 18 C -0.000001 -0.000014 0.000000 -0.000262 0.000009 0.000000 19 P -0.000302 -0.000176 -0.000020 0.002846 -0.002361 0.000255 20 O -0.002909 0.001070 -0.000001 -0.029507 -0.001875 0.000000 21 O 0.000000 0.000000 0.000000 -0.000019 0.000240 -0.000001 22 C 0.000008 0.000063 -0.000001 -0.000063 -0.000021 0.000000 23 C -0.000001 0.000000 0.000000 0.000002 0.000001 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000002 0.000038 0.000000 30 H 0.375094 -0.029171 0.000589 0.000247 -0.000129 0.000020 31 H 0.000206 -0.001151 0.004577 -0.050007 0.396154 -0.042957 32 H -0.000005 -0.000197 -0.000006 -0.004078 -0.042778 -0.000375 33 H 0.000002 -0.000038 0.000002 0.004248 -0.056624 0.003096 34 H 0.000000 0.000007 0.000009 -0.000007 0.000032 0.004317 35 H 0.000000 0.000003 -0.000007 -0.000005 -0.000108 -0.003068 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000007 0.000100 -0.000006 0.000260 0.000014 0.000004 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000058 -0.000005 0.000000 -0.000007 0.000016 0.000000 44 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 45 H 0.000000 -0.000017 -0.000004 0.000029 0.000046 -0.002905 46 H 0.381014 -0.032802 0.002163 0.002782 -0.000134 -0.000002 47 H 0.374550 -0.034986 0.002299 0.005582 0.000112 0.000001 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000019 -0.000031 -0.001832 -0.000079 0.000001 2 C 0.000010 0.002851 0.000025 -0.009036 0.003502 -0.000047 3 O -0.000004 0.000404 -0.000003 0.001227 -0.018646 0.000388 4 N 0.000999 -0.044878 0.002457 0.248609 0.005490 -0.000342 5 C -0.074880 0.338568 -0.048628 -0.021890 -0.118526 0.005282 6 C 0.595907 -0.048318 0.002058 0.000671 0.309056 -0.034013 7 O 8.200349 0.002219 0.000123 -0.000025 -0.109268 0.010163 8 C 0.002219 4.770258 0.179992 0.000912 0.003727 -0.000087 9 O 0.000123 0.179992 8.671356 0.001135 -0.000027 0.000000 10 H -0.000025 0.000912 0.001135 0.215746 0.000013 0.000001 11 N -0.109268 0.003727 -0.000027 0.000013 7.376587 0.215208 12 C 0.010163 -0.000087 0.000000 0.000001 0.215208 4.873309 13 H 0.001913 0.000031 -0.000003 -0.000043 0.285872 -0.017271 14 C 0.000000 0.000000 -0.000028 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000070 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 N 0.000000 -0.000117 -0.002362 -0.000016 0.000000 0.000000 18 C 0.000000 0.002036 -0.051400 0.000240 0.000000 0.000000 19 P -0.000054 -0.014976 0.184312 -0.000693 -0.000014 0.000000 20 O 0.000000 0.005720 -0.036759 0.055359 0.000000 0.000000 21 O 0.000000 -0.002132 -0.035461 -0.000251 0.000000 0.000000 22 C 0.000000 0.000034 -0.000130 0.000202 0.000000 0.000000 23 C 0.000000 -0.000001 0.000068 -0.000003 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 -0.000257 0.012598 -0.000001 0.000000 0.000000 30 H 0.000000 -0.000001 0.000000 -0.000075 0.000018 0.000000 31 H 0.001769 -0.027869 0.001692 0.001834 0.002341 -0.000191 32 H 0.003915 0.397658 -0.036047 0.000332 0.000050 -0.000002 33 H 0.001914 0.417524 -0.035982 0.000247 0.000000 0.000001 34 H 0.000415 0.000000 0.000000 0.000000 -0.038632 0.397612 35 H 0.003125 0.000000 0.000000 0.000000 -0.043673 0.404066 36 H 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 37 H 0.000000 -0.000223 0.007111 -0.000033 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 -0.000017 -0.000002 -0.000087 0.000000 0.000000 44 H 0.000000 -0.000009 0.000679 0.000001 0.000000 0.000000 45 H 0.001987 0.000001 0.000000 -0.000001 -0.047805 0.404412 46 H 0.000000 0.000004 0.000000 0.000219 0.000001 0.000000 47 H 0.000000 -0.000074 0.000012 0.001024 0.000001 0.000000 48 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000705 0.000000 0.000000 0.000000 0.000000 -0.000001 2 C -0.001636 0.000000 0.000000 0.000000 0.000000 -0.000014 3 O 0.038622 0.000000 0.000000 0.000000 0.000000 0.000000 4 N -0.003424 0.000000 0.000000 0.000000 0.000002 -0.000262 5 C 0.001475 0.000000 0.000000 0.000000 0.000004 0.000009 6 C -0.014528 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.001913 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000031 0.000000 0.000000 0.000000 -0.000117 0.002036 9 O -0.000003 -0.000028 0.000070 -0.000001 -0.002362 -0.051400 10 H -0.000043 0.000000 0.000000 0.000000 -0.000016 0.000240 11 N 0.285872 0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.017271 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.254993 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 5.275804 0.374162 -0.074243 -0.120184 0.004613 15 C 0.000000 0.374162 4.095594 0.597192 0.293676 -0.021295 16 O 0.000000 -0.074243 0.597192 8.188332 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0.000000 7 O 0.000000 8 C 0.000000 9 O 0.000000 10 H 0.000000 11 N 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.379473 15 C -0.032323 16 O 0.004223 17 N 0.004364 18 C -0.000107 19 P 0.000007 20 O 0.000000 21 O 0.000001 22 C 0.000005 23 C 0.000001 24 C 0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C 0.000000 29 H 0.000112 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H -0.023751 37 H 0.000000 38 H -0.000003 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H -0.000006 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H -0.019068 49 H 0.501021 Mulliken atomic charges: 1 1 C -0.589209 2 C 0.752049 3 O -0.683699 4 N -0.840189 5 C -0.070520 6 C 0.771275 7 O -0.640578 8 C 0.017043 9 O -0.816805 10 H 0.506215 11 N -0.825195 12 C -0.258490 13 H 0.454556 14 C -0.587332 15 C 0.773063 16 O -0.637024 17 N -0.784747 18 C -0.237024 19 P 1.531225 20 O -0.869512 21 O -0.779282 22 C -0.351265 23 C 0.050678 24 C -0.236479 25 C -0.233804 26 C -0.203797 27 C -0.196727 28 C -0.212913 29 H 0.394442 30 H 0.177286 31 H 0.203909 32 H 0.203996 33 H 0.171206 34 H 0.153785 35 H 0.174943 36 H 0.163454 37 H 0.177564 38 H 0.253666 39 H 0.188006 40 H 0.184473 41 H 0.176107 42 H 0.172891 43 H 0.202700 44 H 0.225465 45 H 0.166447 46 H 0.183420 47 H 0.232500 48 H 0.206174 49 H 0.186052 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003997 2 C 0.752049 3 O -0.683699 4 N -0.333974 5 C 0.133390 6 C 0.771275 7 O -0.640578 8 C 0.392244 9 O -0.816805 10 H 0.000000 11 N -0.370639 12 C 0.236685 13 H 0.000000 14 C -0.031652 15 C 0.773063 16 O -0.637024 17 N -0.390305 18 C -0.011558 19 P 1.531225 20 O -0.869512 21 O -0.779282 22 C 0.028999 23 C 0.050678 24 C 0.017187 25 C -0.045798 26 C -0.019324 27 C -0.020621 28 C -0.040022 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 Sum of Mulliken charges= -1.00000 Entering OneElI... OneElI was handed117666316 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 117114507 working-precision words and 7722 shell-pairs Electronic moments (au): -204.00000000 0.07469398 2.58839818 -2.11543560 -8633.03032022 -2836.50067154 -892.27399124 -1.08678280 -5.56236061 12.30892141 8370.16267113 -926.06997461 -616.09147436 -7048.73019103 -7993.50121432 8465.91736814 589.15636171 148.09351929 1016.07577785 1377.95145258 ***************-81860.04778199-10512.90859510-41991.33638356 -40494.06465114 2335.72597829 -1316.61092414 3540.08500490 -2241.43585454***************-31616.46308562-15638.42989518 4169.18505050 19259.68433234 3883.63712719 Electronic spatial extent (au): = 12361.8050 Nuclear moments (au): 203.00000000 0.00000000 0.00000000 0.00000000 8477.90067011 2690.29272430 764.17972849 0.00000000 0.00000000 0.00000000 -8466.60512250 945.22435986 589.21259337 7063.58727368 8088.34313370 -8458.03664868 -614.35198020 -137.27203517 -1070.52707122 -1363.06409037 697573.74975552 71180.61526772 7250.23961178 41466.51490571 40333.63502613 -2349.07408879 1587.85486165 -3408.54535111 2346.54282737109811.25854316 25924.68332628 13413.37624805 -4169.56771067-19644.09888879 -4051.39439191 Total moments (au): -1.00000000 0.07469398 2.58839818 -2.11543560 -155.12965011 -146.20794725 -128.09426275 -1.08678280 -5.56236061 12.30892141 -96.44245137 19.15438524 -26.87888099 14.85708265 94.84191939 7.88071947 -25.19561849 10.82148412 -54.45129337 14.88736222 -32050.69725226-10679.43251427 -3262.66898332 -524.82147785 -160.42962502 -13.34811050 271.24393750 131.53965379 105.10697283 -7748.71428396 -5691.77975933 -2225.05364713 -0.38266017 -384.41455645 -167.75726471 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1899 Y= 6.5791 Z= -5.3769 Tot= 8.4989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -208.6547 YY= -196.6547 ZZ= -172.2912 XY= -1.4618 XZ= -7.4816 YZ= 16.5559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1212 YY= -4.1212 ZZ= 20.2423 XY= -1.4618 XZ= -7.4816 YZ= 16.5559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.6440 YYY= 13.6334 ZZZ= -19.1314 XYY= 10.5747 XXY= 67.5048 XXZ= 5.6092 XZZ= -17.9333 YZZ= 7.7023 YYZ= -38.7563 XYZ= 10.5963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12071.8285 YYYY= -4022.3860 ZZZZ= -1228.8775 XXXY= -197.6729 XXXZ= -60.4255 YYYX= -5.0275 YYYZ= 102.1635 ZZZX= 49.5441 ZZZY= 39.5883 XXYY= -2918.5371 XXZZ= -2143.7970 YYZZ= -838.0618 XXYZ= -0.1441 YYXZ= -144.7889 ZZXY= -63.1854 N-N= 2.654127868529D+03 E-N=-9.034518354667D+03 KE= 1.570541788469D+03 Entering OneElI... OneElI was handed117277451 working-precision words. Calculate electrostatic properties NBasis = 440 MinDer = 0 MaxDer = 0 NGrid = 49 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 116792412 working-precision words and 6648 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004833 0.022233 -0.027066 2 Atom -0.391633 0.220115 0.171519 3 Atom -0.560175 0.811097 -0.250922 4 Atom 0.589977 -0.431035 -0.158942 5 Atom 0.062745 0.051471 -0.114216 6 Atom 0.285091 0.256816 -0.541906 7 Atom 1.268205 -0.582253 -0.685951 8 Atom -0.350756 0.113227 0.237529 9 Atom -1.363084 1.242294 0.120790 10 Atom 0.029076 0.044530 -0.073606 11 Atom -0.549661 -0.343450 0.893111 12 Atom -0.240703 0.117464 0.123239 13 Atom 0.077892 -0.310082 0.232190 14 Atom 0.032321 -0.002710 -0.029611 15 Atom 0.015851 -0.132423 0.116571 16 Atom -0.315439 0.581176 -0.265737 17 Atom -0.155811 0.316150 -0.160340 18 Atom 0.183710 -0.034342 -0.149368 19 Atom -0.253853 0.767286 -0.513433 20 Atom 0.068420 -0.015817 -0.052603 21 Atom 0.311904 -0.754317 0.442413 22 Atom -0.042728 -0.020181 0.062908 23 Atom 0.188249 0.024177 -0.212426 24 Atom 0.169707 0.039248 -0.208956 25 Atom 0.120611 0.038898 -0.159509 26 Atom 0.145329 0.042755 -0.188084 27 Atom 0.211033 -0.014917 -0.196116 28 Atom 0.121614 0.033617 -0.155231 29 Atom -0.100400 0.196952 -0.096552 30 Atom -0.125406 0.127924 -0.002518 31 Atom 0.109043 0.032930 -0.141972 32 Atom 0.093976 0.018628 -0.112604 33 Atom 0.142504 0.026851 -0.169355 34 Atom 0.072444 -0.218395 0.145951 35 Atom 0.121227 -0.025214 -0.096013 36 Atom 0.116022 0.078090 -0.194112 37 Atom -0.060096 0.132623 -0.072527 38 Atom 0.141522 -0.176395 0.034873 39 Atom -0.227553 0.100519 0.127034 40 Atom -0.230972 0.100588 0.130383 41 Atom 0.151704 -0.177916 0.026212 42 Atom -0.182009 0.042767 0.139241 43 Atom 0.107684 0.059106 -0.166790 44 Atom -0.018376 0.136829 -0.118453 45 Atom 0.061641 0.111445 -0.173086 46 Atom 0.053315 -0.173242 0.119927 47 Atom -0.015074 -0.009165 0.024239 48 Atom -0.008052 -0.125713 0.133765 49 Atom -0.260713 0.106363 0.154350 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.036802 -0.002199 -0.056469 2 Atom -0.087081 0.379989 0.053801 3 Atom 0.425210 0.054734 1.052715 4 Atom 0.119860 -0.402436 -0.262849 5 Atom -0.045841 -0.049175 -0.191009 6 Atom 0.096727 0.135830 -0.037077 7 Atom -0.780516 0.401089 -0.141346 8 Atom -0.055689 -0.082502 -0.026102 9 Atom -0.428079 -0.738923 0.250725 10 Atom 0.128013 -0.219359 0.115092 11 Atom 0.050032 -0.224576 0.073536 12 Atom -0.009576 -0.039567 0.007757 13 Atom -0.187359 -0.030778 -0.038212 14 Atom 0.009156 0.008481 -0.016945 15 Atom -0.252451 0.259583 0.303752 16 Atom -0.805616 -0.620900 0.813833 17 Atom 0.513516 -0.271422 -0.499495 18 Atom 0.081067 0.123354 -0.173341 19 Atom -0.098993 -0.539137 0.209029 20 Atom 0.350030 0.281117 -0.586908 21 Atom 0.071867 -0.069533 0.165477 22 Atom -0.046294 0.016254 0.022765 23 Atom -0.009048 0.035520 -0.266949 24 Atom 0.010360 0.023388 -0.232596 25 Atom 0.047470 0.007711 -0.218433 26 Atom 0.051093 0.003182 -0.236624 27 Atom 0.027646 0.023189 -0.195970 28 Atom -0.025277 0.046394 -0.211319 29 Atom -0.053435 -0.308322 -0.113360 30 Atom 0.094499 0.209353 -0.078541 31 Atom -0.076507 0.111116 0.181622 32 Atom -0.083549 0.110641 0.194737 33 Atom -0.029088 -0.054280 -0.211078 34 Atom 0.163765 -0.043231 0.093483 35 Atom -0.069253 -0.078989 -0.224803 36 Atom 0.065091 -0.124520 0.162136 37 Atom 0.056604 -0.223208 0.069923 38 Atom 0.032822 -0.022878 0.221659 39 Atom 0.146574 -0.127594 0.060759 40 Atom 0.151708 -0.123428 0.058298 41 Atom 0.028333 -0.020292 0.230661 42 Atom -0.200148 0.101948 0.072049 43 Atom 0.065171 0.126519 -0.170352 44 Atom 0.057406 -0.215862 0.063459 45 Atom -0.067794 0.162877 0.133659 46 Atom -0.194810 0.061556 0.104975 47 Atom 0.164022 -0.153455 0.137215 48 Atom -0.217200 0.060434 0.072705 49 Atom 0.152196 0.048110 -0.020713 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0710 -9.531 -3.401 -3.179 0.3025 0.5782 0.7578 1 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 0.8574 0.1823 -0.4813 Bcc 0.0728 9.767 3.485 3.258 -0.4164 0.7953 -0.4406 Baa -0.5957 -79.944 -28.526 -26.666 0.8857 0.1240 -0.4473 2 C(13) Bbb 0.2323 31.168 11.121 10.396 -0.1409 0.9900 -0.0044 Bcc 0.3635 48.776 17.404 16.270 0.4423 0.0669 0.8943 Baa -0.9848 71.259 25.427 23.770 0.4366 -0.5296 0.7272 3 O(17) Bbb -0.5478 39.636 14.143 13.221 0.8805 0.0857 -0.4663 Bcc 1.5326 -110.896 -39.570 -36.991 0.1846 0.8439 0.5038 Baa -0.6033 -23.270 -8.303 -7.762 0.1149 0.8059 0.5807 4 N(14) Bbb -0.2003 -7.724 -2.756 -2.577 0.4408 -0.5653 0.6973 Bcc 0.8036 30.994 11.059 10.338 0.8902 0.1759 -0.4202 Baa -0.2535 -34.014 -12.137 -11.346 0.2053 0.5415 0.8152 5 C(13) Bbb 0.0754 10.120 3.611 3.376 0.9728 -0.0213 -0.2308 Bcc 0.1781 23.893 8.526 7.970 -0.1076 0.8404 -0.5311 Baa -0.5670 -76.079 -27.147 -25.377 -0.1641 0.0636 0.9844 6 C(13) Bbb 0.1910 25.630 9.145 8.549 -0.5949 0.7896 -0.1502 Bcc 0.3760 50.450 18.002 16.828 0.7869 0.6103 0.0918 Baa -0.8677 62.788 22.404 20.944 0.3505 0.9355 -0.0459 7 O(17) Bbb -0.7638 55.265 19.720 18.434 -0.1534 0.1056 0.9825 Bcc 1.6315 -118.053 -42.124 -39.378 0.9239 -0.3373 0.1805 Baa -0.3693 -49.552 -17.681 -16.529 0.9829 0.1210 0.1388 8 C(13) Bbb 0.1179 15.816 5.644 5.276 -0.1379 0.9832 0.1194 Bcc 0.2514 33.735 12.038 11.253 -0.1221 -0.1365 0.9831 Baa -1.6996 122.985 43.884 41.023 0.9265 0.1040 0.3617 9 O(17) Bbb 0.2723 -19.706 -7.032 -6.573 -0.3036 -0.3618 0.8814 Bcc 1.4273 -103.278 -36.852 -34.450 -0.2225 0.9264 0.3036 Baa -0.3257 -173.771 -62.006 -57.964 0.5821 -0.4181 0.6974 10 H(1) Bbb 0.1147 61.181 21.831 20.408 0.0311 0.8685 0.4947 Bcc 0.2110 112.590 40.175 37.556 0.8125 0.2663 -0.5185 Baa -0.5983 -23.077 -8.234 -7.697 0.9598 -0.2334 0.1560 11 N(14) Bbb -0.3323 -12.815 -4.573 -4.275 0.2385 0.9710 -0.0146 Bcc 0.9306 35.891 12.807 11.972 -0.1481 0.0512 0.9876 Baa -0.2452 -32.899 -11.739 -10.974 0.9940 0.0240 0.1063 12 C(13) Bbb 0.1126 15.105 5.390 5.038 0.0331 0.8629 -0.5043 Bcc 0.1326 17.794 6.349 5.935 -0.1038 0.5048 0.8570 Baa -0.3893 -207.733 -74.124 -69.292 0.3754 0.9238 0.0754 13 H(1) Bbb 0.1512 80.684 28.790 26.913 0.9090 -0.3828 0.1648 Bcc 0.2381 127.048 45.334 42.379 -0.1811 -0.0066 0.9834 Baa -0.0397 -5.325 -1.900 -1.776 -0.1603 0.4438 0.8817 14 C(13) Bbb 0.0048 0.644 0.230 0.215 -0.1467 0.8726 -0.4659 Bcc 0.0349 4.681 1.670 1.561 0.9761 0.2040 0.0747 Baa -0.5575 -74.817 -26.697 -24.956 0.5293 0.6784 -0.5095 15 C(13) Bbb 0.2018 27.078 9.662 9.032 0.7386 -0.6639 -0.1166 Bcc 0.3558 47.739 17.035 15.924 0.4174 0.3146 0.8525 Baa -0.9127 66.039 23.564 22.028 0.7449 0.0388 0.6661 16 O(17) Bbb -0.6952 50.307 17.951 16.781 0.4774 0.6664 -0.5727 Bcc 1.6079 -116.346 -41.515 -38.809 -0.4661 0.7445 0.4779 Baa -0.5090 -19.631 -7.005 -6.548 -0.5753 0.6548 0.4902 17 N(14) Bbb -0.4293 -16.556 -5.908 -5.522 0.6706 0.0345 0.7410 Bcc 0.9383 36.186 12.912 12.071 0.4683 0.7550 -0.4590 Baa -0.3179 -42.653 -15.220 -14.227 -0.2821 0.5579 0.7805 18 C(13) Bbb 0.0905 12.145 4.334 4.051 0.0423 0.8200 -0.5708 Bcc 0.2273 30.508 10.886 10.176 0.9584 0.1281 0.2549 Baa -0.9445 -204.189 -72.860 -68.110 0.6087 -0.0614 0.7910 19 P(31) Bbb 0.1069 23.114 8.248 7.710 0.7682 0.2950 -0.5682 Bcc 0.8376 181.075 64.612 60.400 -0.1985 0.9535 0.2267 Baa -0.8403 60.805 21.697 20.282 -0.4410 0.6372 0.6321 20 O(17) Bbb 0.2778 -20.103 -7.173 -6.706 0.8817 0.1758 0.4379 Bcc 0.5625 -40.702 -14.523 -13.577 0.1679 0.7504 -0.6393 Baa -0.7827 56.637 20.210 18.892 -0.0736 0.9878 -0.1376 21 O(17) Bbb 0.2970 -21.494 -7.670 -7.170 0.9406 0.1146 0.3195 Bcc 0.4857 -35.143 -12.540 -11.723 -0.3313 0.1059 0.9375 Baa -0.0840 -11.276 -4.023 -3.761 0.7646 0.6187 -0.1804 22 C(13) Bbb 0.0151 2.024 0.722 0.675 -0.6426 0.7533 -0.1401 Bcc 0.0689 9.252 3.301 3.086 0.0492 0.2231 0.9736 Baa -0.3872 -51.957 -18.539 -17.331 -0.0432 0.5432 0.8385 23 C(13) Bbb 0.1663 22.319 7.964 7.445 0.7597 0.5629 -0.3255 Bcc 0.2209 29.637 10.575 9.886 0.6488 -0.6230 0.4370 Baa -0.3497 -46.930 -16.746 -15.654 -0.0488 0.5136 0.8567 24 C(13) Bbb 0.1698 22.791 8.132 7.602 0.9422 0.3083 -0.1311 Bcc 0.1799 24.139 8.613 8.052 -0.3315 0.8007 -0.4989 Baa -0.3027 -40.616 -14.493 -13.548 -0.0763 0.5447 0.8352 25 C(13) Bbb 0.1059 14.204 5.068 4.738 0.8977 -0.3271 0.2953 Bcc 0.1968 26.412 9.424 8.810 0.4340 0.7722 -0.4640 Baa -0.3378 -45.327 -16.174 -15.120 -0.0619 0.5330 0.8438 26 C(13) Bbb 0.1220 16.370 5.841 5.460 0.8536 -0.4099 0.3216 Bcc 0.2158 28.957 10.333 9.659 0.5173 0.7402 -0.4296 Baa -0.3236 -43.429 -15.496 -14.486 -0.0643 0.5389 0.8399 27 C(13) Bbb 0.1093 14.663 5.232 4.891 -0.1028 0.8336 -0.5427 Bcc 0.2144 28.766 10.264 9.595 0.9926 0.1212 -0.0018 Baa -0.2938 -39.426 -14.068 -13.151 -0.0612 0.5379 0.8408 28 C(13) Bbb 0.0948 12.722 4.539 4.244 0.8515 0.4677 -0.2373 Bcc 0.1990 26.704 9.529 8.908 -0.5208 0.7014 -0.4866 Baa -0.4291 -228.934 -81.689 -76.364 0.6882 0.1857 0.7014 29 H(1) Bbb 0.1723 91.925 32.801 30.663 -0.6192 0.6543 0.4342 Bcc 0.2568 137.010 48.888 45.702 0.3783 0.7331 -0.5653 Baa -0.3161 -168.640 -60.175 -56.252 0.7694 -0.2665 -0.5805 30 H(1) Bbb 0.1509 80.523 28.733 26.860 0.6303 0.4638 0.6226 Bcc 0.1652 88.117 31.442 29.393 -0.1034 0.8449 -0.5248 Baa -0.3005 -160.318 -57.206 -53.476 -0.3127 -0.5087 0.8021 31 H(1) Bbb 0.1440 76.829 27.414 25.627 0.4700 0.6510 0.5961 Bcc 0.1565 83.489 29.791 27.849 0.8254 -0.5634 -0.0355 Baa -0.3011 -160.658 -57.327 -53.590 -0.3311 -0.5524 0.7650 32 H(1) Bbb 0.1420 75.769 27.036 25.274 0.9270 -0.0389 0.3731 Bcc 0.1591 84.889 30.290 28.316 -0.1763 0.8327 0.5250 Baa -0.3123 -166.632 -59.458 -55.582 0.1338 0.5319 0.8362 33 H(1) Bbb 0.1491 79.538 28.381 26.531 0.9287 -0.3617 0.0815 Bcc 0.1632 87.094 31.077 29.051 0.3458 0.7657 -0.5424 Baa -0.3150 -168.068 -59.971 -56.061 -0.4005 0.8900 -0.2181 34 H(1) Bbb 0.1460 77.890 27.793 25.981 0.9067 0.4193 0.0461 Bcc 0.1690 90.177 32.178 30.080 -0.1324 0.1793 0.9748 Baa -0.3136 -167.303 -59.698 -55.806 0.2348 0.6321 0.7384 35 H(1) Bbb 0.1465 78.178 27.896 26.077 0.9701 -0.1049 -0.2187 Bcc 0.1670 89.125 31.802 29.729 -0.0608 0.7678 -0.6379 Baa -0.3154 -168.269 -60.043 -56.129 0.3095 -0.4056 0.8601 36 H(1) Bbb 0.1504 80.256 28.637 26.770 -0.4496 0.7346 0.5082 Bcc 0.1650 88.013 31.405 29.358 0.8379 0.5439 -0.0450 Baa -0.3078 -164.246 -58.607 -54.787 0.6807 -0.1994 0.7049 37 H(1) Bbb 0.1453 77.547 27.671 25.867 0.5220 0.8071 -0.2758 Bcc 0.1625 86.699 30.936 28.920 -0.5140 0.5557 0.6535 Baa -0.3198 -170.612 -60.879 -56.910 -0.0863 0.8423 -0.5320 38 H(1) Bbb 0.1449 77.298 27.582 25.784 0.9944 0.1053 0.0054 Bcc 0.1749 93.314 33.297 31.126 -0.0606 0.5286 0.8467 Baa -0.3272 -174.585 -62.296 -58.235 0.8898 -0.3470 0.2964 39 H(1) Bbb 0.1507 80.409 28.692 26.821 0.4506 0.7708 -0.4503 Bcc 0.1765 94.176 33.604 31.414 -0.0722 0.5343 0.8422 Baa -0.3302 -176.169 -62.862 -58.764 0.8918 -0.3525 0.2836 40 H(1) Bbb 0.1543 82.330 29.377 27.462 0.4497 0.7588 -0.4711 Bcc 0.1759 93.839 33.484 31.301 -0.0492 0.5477 0.8352 Baa -0.3306 -176.392 -62.941 -58.838 -0.0720 0.8358 -0.5444 41 H(1) Bbb 0.1541 82.226 29.340 27.428 0.9950 0.0979 0.0187 Bcc 0.1765 94.166 33.601 31.410 -0.0690 0.5403 0.8386 Baa -0.3320 -177.144 -63.209 -59.089 0.8316 0.4932 -0.2553 42 H(1) Bbb 0.1540 82.182 29.325 27.413 -0.5519 0.6826 -0.4790 Bcc 0.1780 94.962 33.885 31.676 -0.0620 0.5393 0.8399 Baa -0.3071 -163.833 -58.460 -54.649 -0.3245 0.4459 0.8342 43 H(1) Bbb 0.1498 79.914 28.515 26.656 0.3040 0.8843 -0.3544 Bcc 0.1573 83.919 29.944 27.992 0.8957 -0.1386 0.4225 Baa -0.3065 -163.510 -58.344 -54.541 0.6127 -0.1892 0.7673 44 H(1) Bbb 0.1479 78.894 28.151 26.316 -0.4725 0.6906 0.5476 Bcc 0.1586 84.616 30.193 28.225 0.6335 0.6981 -0.3337 Baa -0.3098 -165.294 -58.981 -55.136 -0.4290 -0.3352 0.8388 45 H(1) Bbb 0.1450 77.375 27.609 25.810 0.8941 -0.0254 0.4471 Bcc 0.1648 87.918 31.371 29.326 -0.1285 0.9418 0.3106 Baa -0.3190 -170.228 -60.742 -56.782 0.4810 0.8350 -0.2671 46 H(1) Bbb 0.1536 81.943 29.239 27.333 0.0616 0.2717 0.9604 Bcc 0.1655 88.286 31.503 29.449 0.8745 -0.4784 0.0793 Baa -0.3048 -162.609 -58.023 -54.241 0.6127 -0.5861 0.5302 47 H(1) Bbb 0.1442 76.942 27.455 25.665 0.2415 0.7776 0.5805 Bcc 0.1606 85.668 30.568 28.576 0.7525 0.2276 -0.6180 Baa -0.3119 -166.432 -59.387 -55.516 0.5958 0.7759 -0.2074 48 H(1) Bbb 0.1516 80.911 28.871 26.989 -0.2856 0.4460 0.8483 Bcc 0.1603 85.521 30.516 28.527 0.7506 -0.4462 0.4873 Baa -0.3214 -171.459 -61.181 -57.193 0.9348 -0.3379 -0.1093 49 H(1) Bbb 0.1575 84.025 29.982 28.028 0.2965 0.5731 0.7639 Bcc 0.1639 87.435 31.199 29.165 0.1955 0.7465 -0.6360 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 22 15:54:45 2006, MaxMem= 117964800 cpu: 2.4 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 8 1.40 8 6 1.50 9 8 1.40 10 1 1.20 11 7 1.50 12 6 1.50 13 1 1.20 14 6 1.50 15 6 1.50 16 8 1.40 17 7 1.50 18 6 1.50 19 15 1.80 20 8 1.40 21 8 1.40 22 6 1.50 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 6 1.50 28 6 1.50 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 1 1.20 37 1 1.20 38 1 1.20 39 1 1.20 40 1 1.20 41 1 1.20 42 1 1.20 43 1 1.20 44 1 1.20 45 1 1.20 46 1 1.20 47 1 1.20 48 1 1.20 49 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -2.211756 2.674330 1.899811 Atomic Center 2 is at -2.752686 2.001999 0.656728 Atomic Center 3 is at -3.265427 2.654641 -0.232836 Atomic Center 4 is at -2.658232 0.667825 0.642352 Atomic Center 5 is at -2.886079 -0.131635 -0.551915 Atomic Center 6 is at -4.371770 -0.454847 -0.760140 Atomic Center 7 is at -4.792771 -1.584792 -0.747066 Atomic Center 8 is at -2.074338 -1.423707 -0.454640 Atomic Center 9 is at -0.708654 -1.121975 -0.327537 Atomic Center 10 is at -2.048192 0.248786 1.330798 Atomic Center 11 is at -5.159577 0.608973 -0.997507 Atomic Center 12 is at -6.586874 0.462446 -1.132429 Atomic Center 13 is at -4.753941 1.517610 -0.911032 Atomic Center 14 is at 3.255533 -3.359936 -1.646976 Atomic Center 15 is at 3.200495 -2.375475 -0.495350 Atomic Center 16 is at 4.028451 -2.394620 0.379490 Atomic Center 17 is at 2.169728 -1.506132 -0.548565 Atomic Center 18 is at 1.700958 -0.754875 0.608784 Atomic Center 19 is at 0.054786 -1.416429 1.114458 Atomic Center 20 is at -0.558931 -0.506363 2.124145 Atomic Center 21 is at 0.138497 -2.869562 1.329060 Atomic Center 22 is at 1.666159 0.756818 0.353244 Atomic Center 23 is at 2.966438 1.427854 -0.057382 Atomic Center 24 is at 4.221080 0.966965 0.329276 Atomic Center 25 is at 2.907894 2.595277 -0.815577 Atomic Center 26 is at 5.371071 1.655846 -0.026777 Atomic Center 27 is at 4.053898 3.287292 -1.168925 Atomic Center 28 is at 5.296451 2.819460 -0.773336 Atomic Center 29 is at 1.469652 -1.687550 -1.233632 Atomic Center 30 is at -3.049016 2.962641 2.528121 Atomic Center 31 is at -2.546934 0.433518 -1.414190 Atomic Center 32 is at -2.426751 -2.025269 0.371860 Atomic Center 33 is at -2.219826 -2.001960 -1.356478 Atomic Center 34 is at -7.012071 1.429939 -1.368452 Atomic Center 35 is at -6.828524 -0.229575 -1.929603 Atomic Center 36 is at 2.921398 -2.919173 -2.580028 Atomic Center 37 is at 0.920581 0.961876 -0.407444 Atomic Center 38 is at 4.313130 0.053372 0.884232 Atomic Center 39 is at 1.948308 2.967527 -1.132707 Atomic Center 40 is at 6.329505 1.273105 0.279213 Atomic Center 41 is at 3.975503 4.187099 -1.755184 Atomic Center 42 is at 6.191902 3.350051 -1.048149 Atomic Center 43 is at 1.302588 1.224659 1.262784 Atomic Center 44 is at 2.372257 -0.981603 1.424437 Atomic Center 45 is at -7.043883 0.093104 -0.219762 Atomic Center 46 is at -1.693582 3.577878 1.604118 Atomic Center 47 is at -1.549365 2.030338 2.461778 Atomic Center 48 is at 2.605639 -4.197857 -1.413993 Atomic Center 49 is at 4.268229 -3.722260 -1.755939 ESP Fit Center 50 is at -2.211756 2.674330 3.999811 ESP Fit Center 51 is at -1.686756 3.583657 3.718465 ESP Fit Center 52 is at -2.736756 1.765003 3.718465 ESP Fit Center 53 is at -0.681807 3.657568 2.949811 ESP Fit Center 54 is at -3.402720 1.299883 2.949811 ESP Fit Center 55 is at -0.393102 2.674330 0.849811 ESP Fit Center 56 is at -0.681807 1.691092 0.849811 ESP Fit Center 57 is at -4.497671 2.514373 1.706728 ESP Fit Center 58 is at -4.497671 1.489625 1.706728 ESP Fit Center 59 is at -0.652686 2.001999 0.656728 ESP Fit Center 60 is at -0.934032 2.001999 -0.393272 ESP Fit Center 61 is at -1.222737 2.985237 -0.393272 ESP Fit Center 62 is at -3.789955 4.268974 0.747164 ESP Fit Center 63 is at -4.638660 3.652354 0.747164 ESP Fit Center 64 is at -4.962837 2.654641 0.747164 ESP Fit Center 65 is at -1.568017 3.634641 -0.232836 ESP Fit Center 66 is at -2.285427 4.352051 -0.232836 ESP Fit Center 67 is at -3.265427 4.614641 -0.232836 ESP Fit Center 68 is at -4.245427 4.352051 -0.232836 ESP Fit Center 69 is at -4.962837 3.634641 -0.232836 ESP Fit Center 70 is at -1.568017 2.654641 -1.212836 ESP Fit Center 71 is at -1.892193 3.652354 -1.212836 ESP Fit Center 72 is at -2.740898 4.268974 -1.212836 ESP Fit Center 73 is at -3.789955 4.268974 -1.212836 ESP Fit Center 74 is at -4.638660 3.652354 -1.212836 ESP Fit Center 75 is at -2.285427 2.654641 -1.930246 ESP Fit Center 76 is at -2.775427 3.503346 -1.930246 ESP Fit Center 77 is at -3.755427 3.503346 -1.930246 ESP Fit Center 78 is at -3.265427 2.654641 -2.192836 ESP Fit Center 79 is at -3.708232 0.667825 2.461006 ESP Fit Center 80 is at -4.403217 1.180199 1.692352 ESP Fit Center 81 is at -4.403217 0.155451 1.692352 ESP Fit Center 82 is at -3.849197 -0.706621 1.692352 ESP Fit Center 83 is at -4.371770 -0.454847 1.339860 ESP Fit Center 84 is at -5.421770 -0.454847 1.058513 ESP Fit Center 85 is at -3.846770 -1.364174 1.058513 ESP Fit Center 86 is at -3.846770 -1.364174 -2.578793 ESP Fit Center 87 is at -4.371770 -0.454847 -2.860140 ESP Fit Center 88 is at -4.792771 -1.584792 1.212934 ESP Fit Center 89 is at -5.772771 -1.584792 0.950344 ESP Fit Center 90 is at -5.282771 -2.433497 0.950344 ESP Fit Center 91 is at -4.302771 -2.433497 0.950344 ESP Fit Center 92 is at -6.490180 -1.584792 0.232934 ESP Fit Center 93 is at -6.166004 -2.582504 0.232934 ESP Fit Center 94 is at -5.317299 -3.199125 0.232934 ESP Fit Center 95 is at -4.268242 -3.199125 0.232934 ESP Fit Center 96 is at -6.490180 -2.564792 -0.747066 ESP Fit Center 97 is at -5.772771 -3.282202 -0.747066 ESP Fit Center 98 is at -4.792771 -3.544792 -0.747066 ESP Fit Center 99 is at -3.812771 -3.282202 -0.747066 ESP Fit Center 100 is at -6.166004 -2.582504 -1.727066 ESP Fit Center 101 is at -5.317299 -3.199125 -1.727066 ESP Fit Center 102 is at -4.268242 -3.199125 -1.727066 ESP Fit Center 103 is at -3.812771 -1.584792 -2.444476 ESP Fit Center 104 is at -5.772771 -1.584792 -2.444476 ESP Fit Center 105 is at -5.282771 -2.433497 -2.444476 ESP Fit Center 106 is at -4.302771 -2.433497 -2.444476 ESP Fit Center 107 is at -4.792771 -1.584792 -2.707066 ESP Fit Center 108 is at -1.821211 -3.508396 -0.454640 ESP Fit Center 109 is at -0.881402 -3.151973 -0.454640 ESP Fit Center 110 is at -0.184126 -2.736307 -1.307537 ESP Fit Center 111 is at -0.218654 -0.273270 -2.024947 ESP Fit Center 112 is at -0.218654 -1.970680 -2.024947 ESP Fit Center 113 is at -0.708654 -1.121975 -2.287537 ESP Fit Center 114 is at -2.847079 -0.331640 2.689946 ESP Fit Center 115 is at -2.847079 -1.134928 1.849946 ESP Fit Center 116 is at -5.159577 0.608973 1.102493 ESP Fit Center 117 is at -5.684577 1.518300 0.821147 ESP Fit Center 118 is at -4.109577 0.608973 -2.816160 ESP Fit Center 119 is at -4.634577 1.518300 -2.816160 ESP Fit Center 120 is at -5.684577 1.518300 -2.816160 ESP Fit Center 121 is at -5.159577 0.608973 -3.097507 ESP Fit Center 122 is at -8.625852 0.965009 -1.132429 ESP Fit Center 123 is at -8.625852 -0.040117 -1.132429 ESP Fit Center 124 is at -8.158747 -0.930111 -1.132429 ESP Fit Center 125 is at -6.061874 1.371773 -2.951082 ESP Fit Center 126 is at -5.552828 2.098035 0.448117 ESP Fit Center 127 is at -5.552828 2.901323 -0.391883 ESP Fit Center 128 is at -5.552828 2.901323 -1.430180 ESP Fit Center 129 is at -4.448793 2.456758 -2.270180 ESP Fit Center 130 is at 4.011029 -5.014241 -0.596976 ESP Fit Center 131 is at 4.785482 -2.376698 -2.696976 ESP Fit Center 132 is at 1.510548 -3.872310 -2.696976 ESP Fit Center 133 is at 4.305533 -3.359936 -3.465629 ESP Fit Center 134 is at 3.780533 -4.269263 -3.465629 ESP Fit Center 135 is at 2.009530 -3.749922 0.554650 ESP Fit Center 136 is at 2.941674 -4.175617 0.554650 ESP Fit Center 137 is at 4.730444 -1.392237 -1.545350 ESP Fit Center 138 is at 3.955991 -0.721170 -1.545350 ESP Fit Center 139 is at 4.028451 -2.394620 2.339490 ESP Fit Center 140 is at 5.008451 -2.394620 2.076899 ESP Fit Center 141 is at 4.518451 -1.545916 2.076899 ESP Fit Center 142 is at 3.048451 -2.394620 2.076899 ESP Fit Center 143 is at 3.538451 -3.243325 2.076899 ESP Fit Center 144 is at 4.518451 -3.243325 2.076899 ESP Fit Center 145 is at 5.725861 -2.394620 1.359490 ESP Fit Center 146 is at 5.401684 -1.396908 1.359490 ESP Fit Center 147 is at 2.655218 -3.392333 1.359490 ESP Fit Center 148 is at 3.503923 -4.008953 1.359490 ESP Fit Center 149 is at 4.552979 -4.008953 1.359490 ESP Fit Center 150 is at 5.401684 -3.392333 1.359490 ESP Fit Center 151 is at 5.988451 -2.394620 0.379490 ESP Fit Center 152 is at 5.725861 -1.414620 0.379490 ESP Fit Center 153 is at 4.028451 -4.354620 0.379490 ESP Fit Center 154 is at 5.008451 -4.092030 0.379490 ESP Fit Center 155 is at 5.725861 -3.374620 0.379490 ESP Fit Center 156 is at 5.725861 -2.394620 -0.600510 ESP Fit Center 157 is at 5.401684 -1.396908 -0.600510 ESP Fit Center 158 is at 3.699677 -0.522894 -1.598565 ESP Fit Center 159 is at 2.694728 -0.596805 -2.367218 ESP Fit Center 160 is at 1.148173 -1.416429 3.384899 ESP Fit Center 161 is at -0.491908 -2.363330 3.384899 ESP Fit Center 162 is at 0.601479 -2.363330 3.384899 ESP Fit Center 163 is at -1.835622 -1.971503 2.685652 ESP Fit Center 164 is at 1.712236 -2.481608 2.685652 ESP Fit Center 165 is at -0.491908 0.978792 0.553705 ESP Fit Center 166 is at 0.873243 -3.208600 -0.456737 ESP Fit Center 167 is at -0.558931 -0.506363 4.084145 ESP Fit Center 168 is at 0.421069 -0.506363 3.821555 ESP Fit Center 169 is at -0.068931 0.342342 3.821555 ESP Fit Center 170 is at -1.048931 0.342342 3.821555 ESP Fit Center 171 is at -1.538931 -0.506363 3.821555 ESP Fit Center 172 is at -1.048931 -1.355068 3.821555 ESP Fit Center 173 is at -0.068931 -1.355068 3.821555 ESP Fit Center 174 is at 0.814302 0.491350 3.104145 ESP Fit Center 175 is at -0.034403 1.107970 3.104145 ESP Fit Center 176 is at -1.932164 0.491350 3.104145 ESP Fit Center 177 is at -2.256341 -0.506363 3.104145 ESP Fit Center 178 is at -1.932164 -1.504075 3.104145 ESP Fit Center 179 is at -2.256341 -1.486363 2.124145 ESP Fit Center 180 is at 0.138497 -2.869562 3.289060 ESP Fit Center 181 is at 1.118497 -2.869562 3.026470 ESP Fit Center 182 is at -0.841503 -2.869562 3.026470 ESP Fit Center 183 is at -0.351503 -3.718267 3.026470 ESP Fit Center 184 is at 0.628497 -3.718267 3.026470 ESP Fit Center 185 is at 1.835907 -2.869562 2.309060 ESP Fit Center 186 is at -1.234736 -3.867275 2.309060 ESP Fit Center 187 is at -0.386031 -4.483895 2.309060 ESP Fit Center 188 is at 0.663026 -4.483895 2.309060 ESP Fit Center 189 is at 1.511731 -3.867275 2.309060 ESP Fit Center 190 is at -1.558912 -3.849562 1.329060 ESP Fit Center 191 is at -0.841503 -4.566972 1.329060 ESP Fit Center 192 is at 0.138497 -4.829562 1.329060 ESP Fit Center 193 is at 1.118497 -4.566972 1.329060 ESP Fit Center 194 is at 1.835907 -3.849562 1.329060 ESP Fit Center 195 is at -1.234736 -3.867275 0.349060 ESP Fit Center 196 is at -0.386031 -4.483895 0.349060 ESP Fit Center 197 is at 0.663026 -4.483895 0.349060 ESP Fit Center 198 is at 1.511731 -3.867275 0.349060 ESP Fit Center 199 is at -0.351503 -3.718267 -0.368350 ESP Fit Center 200 is at 0.628497 -3.718267 -0.368350 ESP Fit Center 201 is at 2.716159 0.756818 2.171897 ESP Fit Center 202 is at 0.921489 2.720352 0.353244 ESP Fit Center 203 is at 2.966438 1.427854 2.042618 ESP Fit Center 204 is at 3.491438 2.337181 1.761271 ESP Fit Center 205 is at 2.441438 0.518527 -1.876036 ESP Fit Center 206 is at 3.491438 0.518527 -1.876036 ESP Fit Center 207 is at 4.221080 0.966965 2.429276 ESP Fit Center 208 is at 5.271080 0.966965 2.147930 ESP Fit Center 209 is at 4.746080 1.876292 2.147930 ESP Fit Center 210 is at 3.696080 1.876292 2.147930 ESP Fit Center 211 is at 3.171080 0.966965 2.147930 ESP Fit Center 212 is at 3.962258 2.767107 1.379276 ESP Fit Center 213 is at 4.976576 -0.687340 -0.720724 ESP Fit Center 214 is at 3.696080 0.057639 -1.489377 ESP Fit Center 215 is at 4.746080 0.057639 -1.489377 ESP Fit Center 216 is at 4.221080 0.966965 -1.770724 ESP Fit Center 217 is at 3.432894 3.504603 1.003076 ESP Fit Center 218 is at 2.382894 3.504603 1.003076 ESP Fit Center 219 is at 2.649073 4.395419 0.234423 ESP Fit Center 220 is at 1.716930 3.969723 0.234423 ESP Fit Center 221 is at 1.716930 1.220830 -1.865577 ESP Fit Center 222 is at 2.382894 1.685950 -2.634230 ESP Fit Center 223 is at 3.432894 1.685950 -2.634230 ESP Fit Center 224 is at 2.907894 2.595277 -2.915577 ESP Fit Center 225 is at 5.371071 1.655846 2.073223 ESP Fit Center 226 is at 5.896071 2.565173 1.791876 ESP Fit Center 227 is at 4.846071 2.565173 1.791876 ESP Fit Center 228 is at 4.180106 3.030293 1.023223 ESP Fit Center 229 is at 6.126567 0.001541 -1.076777 ESP Fit Center 230 is at 4.846071 0.746520 -1.845431 ESP Fit Center 231 is at 5.896071 0.746520 -1.845431 ESP Fit Center 232 is at 4.053898 3.287292 0.931075 ESP Fit Center 233 is at 4.578898 4.196619 0.649729 ESP Fit Center 234 is at 3.528898 4.196619 0.649729 ESP Fit Center 235 is at 4.809394 4.941597 -0.118925 ESP Fit Center 236 is at 3.795076 5.087434 -0.118925 ESP Fit Center 237 is at 2.862933 4.661739 -0.118925 ESP Fit Center 238 is at 5.103898 3.287292 -2.987578 ESP Fit Center 239 is at 3.003898 3.287292 -2.987578 ESP Fit Center 240 is at 3.528898 2.377965 -2.987578 ESP Fit Center 241 is at 4.578898 2.377965 -2.987578 ESP Fit Center 242 is at 4.053898 3.287292 -3.268925 ESP Fit Center 243 is at 5.821451 3.728787 1.045317 ESP Fit Center 244 is at 4.771451 3.728787 1.045317 ESP Fit Center 245 is at 7.115104 2.819460 0.276664 ESP Fit Center 246 is at 6.051947 4.473765 0.276664 ESP Fit Center 247 is at 5.037630 4.619602 0.276664 ESP Fit Center 248 is at 5.549578 4.904149 -0.773336 ESP Fit Center 249 is at 6.826400 1.836222 -1.823336 ESP Fit Center 250 is at 4.771451 1.910133 -2.591989 ESP Fit Center 251 is at 5.821451 1.910133 -2.591989 ESP Fit Center 252 is at 5.296451 2.819460 -2.873336 ESP Fit Center 253 is at 0.670764 -3.071264 -0.714483 ESP Fit Center 254 is at 0.670764 -0.303836 -1.752780 ESP Fit Center 255 is at 0.670764 -3.071264 -1.752780 ESP Fit Center 256 is at 1.774800 -0.748401 -2.592780 ESP Fit Center 257 is at 0.670764 -1.107124 -2.592780 ESP Fit Center 258 is at 0.670764 -2.267976 -2.592780 ESP Fit Center 259 is at 1.469652 -1.687550 -2.913632 ESP Fit Center 260 is at -3.049016 2.962641 4.208121 ESP Fit Center 261 is at -2.743869 3.901789 3.887269 ESP Fit Center 262 is at -3.847904 3.543067 3.887269 ESP Fit Center 263 is at -3.847904 2.382215 3.887269 ESP Fit Center 264 is at -2.743869 2.023492 3.887269 ESP Fit Center 265 is at -2.771566 4.536142 3.047269 ESP Fit Center 266 is at -3.847904 4.346355 3.047269 ESP Fit Center 267 is at -4.550434 3.509112 3.047269 ESP Fit Center 268 is at -4.550434 2.416170 3.047269 ESP Fit Center 269 is at -3.847904 1.578927 3.047269 ESP Fit Center 270 is at -3.847904 4.346355 2.008972 ESP Fit Center 271 is at -4.550434 3.509112 2.008972 ESP Fit Center 272 is at -4.550434 2.416170 2.008972 ESP Fit Center 273 is at -1.322967 1.460548 -0.895042 ESP Fit Center 274 is at -0.949159 0.433518 -1.933339 ESP Fit Center 275 is at -1.322967 1.460548 -1.933339 ESP Fit Center 276 is at -2.269483 2.007019 -1.933339 ESP Fit Center 277 is at -1.559454 0.433518 -2.773339 ESP Fit Center 278 is at -2.241786 1.372667 -2.773339 ESP Fit Center 279 is at -3.345821 1.013944 -2.773339 ESP Fit Center 280 is at -3.345821 -0.146908 -2.773339 ESP Fit Center 281 is at -2.241786 -0.505630 -2.773339 ESP Fit Center 282 is at -2.546934 0.433518 -3.094190 ESP Fit Center 283 is at -2.426751 -2.025269 2.051860 ESP Fit Center 284 is at -3.225639 -1.444843 1.731009 ESP Fit Center 285 is at -3.225639 -2.605695 1.731009 ESP Fit Center 286 is at -2.121603 -2.964417 1.731009 ESP Fit Center 287 is at -3.928169 -2.571740 0.891009 ESP Fit Center 288 is at -3.225639 -3.408983 0.891009 ESP Fit Center 289 is at -2.149301 -3.598770 0.891009 ESP Fit Center 290 is at -3.225639 -3.408983 -0.147289 ESP Fit Center 291 is at -2.149301 -3.598770 -0.147289 ESP Fit Center 292 is at -3.018714 -3.385674 -0.837330 ESP Fit Center 293 is at -1.942375 -3.575461 -0.837330 ESP Fit Center 294 is at -3.018714 -3.385674 -1.875627 ESP Fit Center 295 is at -1.942375 -3.575461 -1.875627 ESP Fit Center 296 is at -0.995859 -3.028990 -1.875627 ESP Fit Center 297 is at -1.232347 -2.001960 -2.715627 ESP Fit Center 298 is at -1.914678 -1.062811 -2.715627 ESP Fit Center 299 is at -3.018714 -1.421534 -2.715627 ESP Fit Center 300 is at -3.018714 -2.582386 -2.715627 ESP Fit Center 301 is at -1.914678 -2.941109 -2.715627 ESP Fit Center 302 is at -2.219826 -2.001960 -3.036478 ESP Fit Center 303 is at -6.706923 2.369088 -0.009303 ESP Fit Center 304 is at -7.810958 2.010365 -0.009303 ESP Fit Center 305 is at -6.734620 3.003440 -0.849303 ESP Fit Center 306 is at -7.810958 2.813653 -0.849303 ESP Fit Center 307 is at -8.513488 1.976410 -0.849303 ESP Fit Center 308 is at -5.788104 2.456969 -1.887600 ESP Fit Center 309 is at -6.734620 3.003440 -1.887600 ESP Fit Center 310 is at -7.810958 2.813653 -1.887600 ESP Fit Center 311 is at -8.513488 1.976410 -1.887600 ESP Fit Center 312 is at -8.513488 0.883468 -1.887600 ESP Fit Center 313 is at -6.706923 2.369088 -2.727600 ESP Fit Center 314 is at -7.810958 2.010365 -2.727600 ESP Fit Center 315 is at -7.012071 1.429939 -3.048452 ESP Fit Center 316 is at -8.329941 -0.776046 -1.410455 ESP Fit Center 317 is at -7.627412 -1.613289 -1.410455 ESP Fit Center 318 is at -8.329941 0.316896 -2.448752 ESP Fit Center 319 is at -8.329941 -0.776046 -2.448752 ESP Fit Center 320 is at -7.627412 -1.613289 -2.448752 ESP Fit Center 321 is at -6.551073 -1.803076 -2.448752 ESP Fit Center 322 is at -5.841045 -0.229575 -3.288752 ESP Fit Center 323 is at -6.523376 0.709573 -3.288752 ESP Fit Center 324 is at -7.627412 0.350851 -3.288752 ESP Fit Center 325 is at -7.627412 -0.810001 -3.288752 ESP Fit Center 326 is at -6.523376 -1.168724 -3.288752 ESP Fit Center 327 is at -6.828524 -0.229575 -3.609603 ESP Fit Center 328 is at 4.145364 -1.892143 -3.099176 ESP Fit Center 329 is at 3.198848 -1.345672 -3.099176 ESP Fit Center 330 is at 2.122510 -1.535459 -3.099176 ESP Fit Center 331 is at 1.419980 -2.372702 -3.099176 ESP Fit Center 332 is at 1.419980 -3.465644 -3.099176 ESP Fit Center 333 is at 3.908877 -2.919173 -3.939176 ESP Fit Center 334 is at 3.226546 -1.980024 -3.939176 ESP Fit Center 335 is at 2.122510 -2.338747 -3.939176 ESP Fit Center 336 is at 2.122510 -3.499599 -3.939176 ESP Fit Center 337 is at 3.226546 -3.858322 -3.939176 ESP Fit Center 338 is at 2.921398 -2.919173 -4.260028 ESP Fit Center 339 is at 0.121694 2.345590 0.111704 ESP Fit Center 340 is at -0.580836 1.508347 0.111704 ESP Fit Center 341 is at 0.121694 2.345590 -0.926593 ESP Fit Center 342 is at -0.580836 1.508347 -0.926593 ESP Fit Center 343 is at 0.121694 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is at 4.221080 0.966965 2.729276 ESP Fit Center 643 is at 5.262401 0.966965 2.491602 ESP Fit Center 644 is at 4.741740 1.868776 2.491602 ESP Fit Center 645 is at 3.700419 1.868776 2.491602 ESP Fit Center 646 is at 3.179759 0.966965 2.491602 ESP Fit Center 647 is at 3.954041 2.824262 1.825652 ESP Fit Center 648 is at 5.679938 -0.862385 -0.204774 ESP Fit Center 649 is at 5.000563 -0.739864 -1.167099 ESP Fit Center 650 is at 4.741740 0.065155 -1.833049 ESP Fit Center 651 is at 4.221080 0.966965 -2.070724 ESP Fit Center 652 is at 3.428555 3.497087 1.346748 ESP Fit Center 653 is at 2.387234 3.497087 1.346748 ESP Fit Center 654 is at 2.640855 4.452573 0.680798 ESP Fit Center 655 is at 1.679116 4.013362 0.680798 ESP Fit Center 656 is at 1.107506 3.123919 0.680798 ESP Fit Center 657 is at 2.387234 4.876439 -0.281527 ESP Fit Center 658 is at 1.679116 1.177192 -2.311953 ESP Fit Center 659 is at 3.687377 0.888447 -2.311953 ESP Fit Center 660 is at 2.387234 3.497087 -2.977902 ESP Fit Center 661 is 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2.595039 5.116643 -0.634874 ESP Fit Center 681 is at 5.095219 3.287292 -3.331250 ESP Fit Center 682 is at 3.012577 3.287292 -3.331250 ESP Fit Center 683 is at 3.533237 2.385482 -3.331250 ESP Fit Center 684 is at 4.574558 2.385482 -3.331250 ESP Fit Center 685 is at 4.053898 3.287292 -3.568925 ESP Fit Center 686 is at 5.817112 3.721270 1.388989 ESP Fit Center 687 is at 4.775791 3.721270 1.388989 ESP Fit Center 688 is at 6.874975 3.833916 0.723039 ESP Fit Center 689 is at 6.075934 4.526289 0.723039 ESP Fit Center 690 is at 5.029412 4.676756 0.723039 ESP Fit Center 691 is at 5.817112 5.100623 -0.239286 ESP Fit Center 692 is at 7.404562 1.804247 -1.307386 ESP Fit Center 693 is at 6.075934 1.112630 -2.269712 ESP Fit Center 694 is at 6.874975 1.805004 -2.269712 ESP Fit Center 695 is at 6.337772 2.819460 -2.935661 ESP Fit Center 696 is at 5.817112 3.721270 -2.935661 ESP Fit Center 697 is at 5.817112 1.917649 -2.935661 ESP Fit Center 698 is at 5.296451 2.819460 -3.173336 ESP Fit Center 699 is 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Center 718 is at -3.049016 4.882641 2.528121 ESP Fit Center 719 is at -4.009016 4.625410 2.528121 ESP Fit Center 720 is at -4.711785 3.922641 2.528121 ESP Fit Center 721 is at -4.969016 2.962641 2.528121 ESP Fit Center 722 is at -4.711785 2.002641 2.528121 ESP Fit Center 723 is at -4.394225 3.939992 1.568121 ESP Fit Center 724 is at -0.884165 1.393518 -1.414190 ESP Fit Center 725 is at -0.884165 0.433518 -2.374190 ESP Fit Center 726 is at -1.201725 1.410869 -2.374190 ESP Fit Center 727 is at -2.033110 2.014905 -2.374190 ESP Fit Center 728 is at -3.060757 2.014905 -2.374190 ESP Fit Center 729 is at -1.586934 0.433518 -3.076959 ESP Fit Center 730 is at -2.066934 1.264902 -3.076959 ESP Fit Center 731 is at -3.026934 1.264902 -3.076959 ESP Fit Center 732 is at -3.506934 0.433518 -3.076959 ESP Fit Center 733 is at -3.026934 -0.397866 -3.076959 ESP Fit Center 734 is at -2.066934 -0.397866 -3.076959 ESP Fit Center 735 is at -2.546934 0.433518 -3.334190 ESP Fit Center 736 is at -3.386751 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is at -7.012071 1.429939 -3.288452 ESP Fit Center 774 is at -7.342348 -1.810962 -0.969603 ESP Fit Center 775 is at -8.748524 -0.229575 -1.929603 ESP Fit Center 776 is at -8.491293 -1.189575 -1.929603 ESP Fit Center 777 is at -7.788524 -1.892344 -1.929603 ESP Fit Center 778 is at -6.828524 -2.149575 -1.929603 ESP Fit Center 779 is at -8.491293 -0.229575 -2.889603 ESP Fit Center 780 is at -8.173732 -1.206926 -2.889603 ESP Fit Center 781 is at -7.342348 -1.810962 -2.889603 ESP Fit Center 782 is at -6.314700 -1.810962 -2.889603 ESP Fit Center 783 is at -5.483316 -1.206926 -2.889603 ESP Fit Center 784 is at -5.868524 -0.229575 -3.592372 ESP Fit Center 785 is at -6.348524 0.601809 -3.592372 ESP Fit Center 786 is at -7.308524 0.601809 -3.592372 ESP Fit Center 787 is at -7.788524 -0.229575 -3.592372 ESP Fit Center 788 is at -7.308524 -1.060960 -3.592372 ESP Fit Center 789 is at -6.348524 -1.060960 -3.592372 ESP Fit Center 790 is at -6.828524 -0.229575 -3.849603 ESP Fit Center 791 is at 4.266606 -1.941822 -3.540028 ESP Fit Center 792 is at 3.435222 -1.337786 -3.540028 ESP Fit Center 793 is at 2.407574 -1.337786 -3.540028 ESP Fit Center 794 is at 1.576190 -1.941822 -3.540028 ESP Fit Center 795 is at 1.258629 -2.919173 -3.540028 ESP Fit Center 796 is at 1.576190 -3.896524 -3.540028 ESP Fit Center 797 is at 3.881398 -2.919173 -4.242797 ESP Fit Center 798 is at 3.401398 -2.087789 -4.242797 ESP Fit Center 799 is at 2.441398 -2.087789 -4.242797 ESP Fit Center 800 is at 1.961398 -2.919173 -4.242797 ESP Fit Center 801 is at 2.441398 -3.750557 -4.242797 ESP Fit Center 802 is at 3.401398 -3.750557 -4.242797 ESP Fit Center 803 is at 2.921398 -2.919173 -4.500028 ESP Fit Center 804 is at -0.039419 2.624645 -0.407444 ESP Fit Center 805 is at -0.424627 1.939227 -1.367444 ESP Fit Center 806 is at 0.440581 1.793260 -2.070213 ESP Fit Center 807 is at -0.039419 0.961876 -2.070213 ESP Fit Center 808 is at 0.440581 0.130492 -2.070213 ESP Fit Center 809 is at 0.920581 0.961876 -2.327444 ESP Fit Center 810 is at 4.313130 0.053372 2.804232 ESP Fit Center 811 is at 5.273130 0.053372 2.547001 ESP Fit Center 812 is at 4.793130 -0.778013 2.547001 ESP Fit Center 813 is at 5.975898 0.053372 1.844232 ESP Fit Center 814 is at 5.658338 -0.923979 1.844232 ESP Fit Center 815 is at 5.975898 -0.906628 0.884232 ESP Fit Center 816 is at 5.658338 -0.923979 -0.075768 ESP Fit Center 817 is at 1.434485 4.548914 -0.172707 ESP Fit Center 818 is at 0.603100 3.944878 -0.172707 ESP Fit Center 819 is at 0.285540 2.967527 -0.172707 ESP Fit Center 820 is at 1.948308 4.887527 -1.132707 ESP Fit Center 821 is at 0.988308 4.630296 -1.132707 ESP Fit Center 822 is at 0.285540 3.927527 -1.132707 ESP Fit Center 823 is at 0.028308 2.967527 -1.132707 ESP Fit Center 824 is at 1.434485 4.548914 -2.092707 ESP Fit Center 825 is at 0.603100 3.944878 -2.092707 ESP Fit Center 826 is at 0.285540 2.967527 -2.092707 ESP Fit Center 827 is at 0.603100 1.990176 -2.092707 ESP Fit Center 828 is at 1.468308 3.798912 -2.795476 ESP Fit Center 829 is at 0.988308 2.967527 -2.795476 ESP Fit Center 830 is at 1.468308 2.136143 -2.795476 ESP Fit Center 831 is at 1.948308 2.967527 -3.052707 ESP Fit Center 832 is at 6.329505 1.273105 2.199213 ESP Fit Center 833 is at 7.289505 1.273105 1.941982 ESP Fit Center 834 is at 6.809505 2.104489 1.941982 ESP Fit Center 835 is at 6.809505 0.441721 1.941982 ESP Fit Center 836 is at 7.992273 1.273105 1.239213 ESP Fit Center 837 is at 7.674713 2.250456 1.239213 ESP Fit Center 838 is at 6.843328 -0.308282 1.239213 ESP Fit Center 839 is at 7.674713 0.295754 1.239213 ESP Fit Center 840 is at 8.249505 1.273105 0.279213 ESP Fit Center 841 is at 7.992273 2.233105 0.279213 ESP Fit Center 842 is at 6.329505 -0.646895 0.279213 ESP Fit Center 843 is at 7.289505 -0.389664 0.279213 ESP Fit Center 844 is at 7.992273 0.313105 0.279213 ESP Fit Center 845 is at 7.992273 1.273105 -0.680787 ESP Fit Center 846 is at 6.843328 -0.308282 -0.680787 ESP Fit Center 847 is at 7.674713 0.295754 -0.680787 ESP Fit Center 848 is at 4.489327 5.768486 -0.795184 ESP Fit Center 849 is at 3.461679 5.768486 -0.795184 ESP Fit Center 850 is at 5.638272 5.147099 -1.755184 ESP Fit Center 851 is at 4.935503 5.849868 -1.755184 ESP Fit Center 852 is at 3.975503 6.107099 -1.755184 ESP Fit Center 853 is at 3.015503 5.849868 -1.755184 ESP Fit Center 854 is at 2.312734 5.147099 -1.755184 ESP Fit Center 855 is at 5.320711 5.164450 -2.715184 ESP Fit Center 856 is at 4.489327 5.768486 -2.715184 ESP Fit Center 857 is at 3.461679 5.768486 -2.715184 ESP Fit Center 858 is at 2.630295 5.164450 -2.715184 ESP Fit Center 859 is at 2.312734 4.187099 -2.715184 ESP Fit Center 860 is at 4.935503 4.187099 -3.417953 ESP Fit Center 861 is at 4.455503 5.018483 -3.417953 ESP Fit Center 862 is at 3.495503 5.018483 -3.417953 ESP Fit Center 863 is at 3.015503 4.187099 -3.417953 ESP Fit Center 864 is at 3.975503 4.187099 -3.675184 ESP Fit Center 865 is at 7.854671 3.350051 -0.088149 ESP Fit Center 866 is at 7.537110 4.327402 -0.088149 ESP Fit Center 867 is at 6.705726 4.931438 -0.088149 ESP Fit Center 868 is at 8.111902 3.350051 -1.048149 ESP Fit Center 869 is at 7.854671 4.310051 -1.048149 ESP Fit Center 870 is at 7.151902 5.012820 -1.048149 ESP Fit Center 871 is at 6.191902 5.270051 -1.048149 ESP Fit Center 872 is at 7.854671 2.390051 -1.048149 ESP Fit Center 873 is at 7.854671 3.350051 -2.008149 ESP Fit Center 874 is at 7.537110 4.327402 -2.008149 ESP Fit Center 875 is at 6.705726 4.931438 -2.008149 ESP Fit Center 876 is at 7.537110 2.372700 -2.008149 ESP Fit Center 877 is at 7.151902 3.350051 -2.710917 ESP Fit Center 878 is at 6.671902 4.181436 -2.710917 ESP Fit Center 879 is at 5.711902 4.181436 -2.710917 ESP Fit Center 880 is at 6.191902 3.350051 -2.968149 ESP Fit Center 881 is at 1.302588 1.224659 3.182784 ESP Fit Center 882 is at 2.262588 1.224659 2.925553 ESP Fit Center 883 is at 1.782588 2.056043 2.925553 ESP Fit Center 884 is at 0.822588 2.056043 2.925553 ESP Fit Center 885 is at 1.782588 0.393275 2.925553 ESP Fit Center 886 is at 2.647796 2.202010 2.222784 ESP Fit Center 887 is at 1.816411 2.806046 2.222784 ESP Fit Center 888 is at 0.788764 2.806046 2.222784 ESP Fit Center 889 is at 1.302588 3.144659 1.262784 ESP Fit Center 890 is at 0.342588 2.887428 1.262784 ESP Fit Center 891 is at 2.372257 -0.981603 3.344437 ESP Fit Center 892 is at 3.332257 -0.981603 3.087206 ESP Fit Center 893 is at 2.852257 -0.150218 3.087206 ESP Fit Center 894 is at 1.892257 -0.150218 3.087206 ESP Fit Center 895 is at 2.852257 -1.812987 3.087206 ESP Fit Center 896 is at 2.886081 -2.562990 2.384437 ESP Fit Center 897 is at -7.043883 0.093104 1.700238 ESP Fit Center 898 is at -6.083883 0.093104 1.443006 ESP Fit Center 899 is at -6.563883 0.924488 1.443006 ESP Fit Center 900 is at -7.523883 0.924488 1.443006 ESP Fit Center 901 is at -8.003883 0.093104 1.443006 ESP Fit Center 902 is at -7.523883 -0.738281 1.443006 ESP Fit Center 903 is at -6.563883 -0.738281 1.443006 ESP Fit Center 904 is at -7.557707 1.674491 0.740238 ESP Fit Center 905 is at -8.389091 1.070454 0.740238 ESP Fit Center 906 is at -8.706652 0.093104 0.740238 ESP Fit Center 907 is at -8.389091 -0.884247 0.740238 ESP Fit Center 908 is at -7.557707 -1.488284 0.740238 ESP Fit Center 909 is at -6.530059 -1.488284 0.740238 ESP Fit Center 910 is at -8.963883 0.093104 -0.219762 ESP Fit Center 911 is at -8.706652 -0.866896 -0.219762 ESP Fit Center 912 is at -8.003883 -1.569665 -0.219762 ESP Fit Center 913 is at -7.043883 -1.826896 -0.219762 ESP Fit Center 914 is at -1.213582 4.409262 3.266886 ESP Fit Center 915 is at -0.030813 3.577878 2.564118 ESP Fit Center 916 is at -0.348373 4.555229 2.564118 ESP Fit Center 917 is at -1.179758 5.159265 2.564118 ESP Fit Center 918 is at -2.207405 5.159265 2.564118 ESP Fit Center 919 is at 0.226418 3.577878 1.604118 ESP Fit Center 920 is at -0.030813 4.537878 1.604118 ESP Fit Center 921 is at -0.733582 5.240647 1.604118 ESP Fit Center 922 is at -1.693582 5.497878 1.604118 ESP Fit Center 923 is at -2.653582 5.240647 1.604118 ESP Fit Center 924 is at -0.030813 3.577878 0.644118 ESP Fit Center 925 is at -0.348373 4.555229 0.644118 ESP Fit Center 926 is at -1.179758 5.159265 0.644118 ESP Fit Center 927 is at -2.207405 5.159265 0.644118 ESP Fit Center 928 is at -0.733582 3.577878 -0.058651 ESP Fit Center 929 is at -1.213582 4.409262 -0.058651 ESP Fit Center 930 is at -1.549365 2.030338 4.381778 ESP Fit Center 931 is at -0.589365 2.030338 4.124546 ESP Fit Center 932 is at -1.069365 2.861722 4.124546 ESP Fit Center 933 is at -2.029365 1.198954 4.124546 ESP Fit Center 934 is at -1.069365 1.198954 4.124546 ESP Fit Center 935 is at 0.113404 2.030338 3.421778 ESP Fit Center 936 is at -0.204157 3.007689 3.421778 ESP Fit Center 937 is at 0.113404 2.990338 2.461778 ESP Fit Center 938 is at 1.645639 -4.197857 0.248776 ESP Fit Center 939 is at 2.125639 -5.029241 0.248776 ESP Fit Center 940 is at 3.085639 -5.029241 0.248776 ESP Fit Center 941 is at 0.942871 -4.197857 -0.453993 ESP Fit Center 942 is at 1.260431 -5.175208 -0.453993 ESP Fit Center 943 is at 2.091816 -5.779244 -0.453993 ESP Fit Center 944 is at 3.119463 -5.779244 -0.453993 ESP Fit Center 945 is at 0.685639 -4.197857 -1.413993 ESP Fit Center 946 is at 0.942871 -5.157857 -1.413993 ESP Fit Center 947 is at 1.645639 -5.860626 -1.413993 ESP Fit Center 948 is at 2.605639 -6.117857 -1.413993 ESP Fit Center 949 is at 3.565639 -5.860626 -1.413993 ESP Fit Center 950 is at 0.942871 -4.197857 -2.373993 ESP Fit Center 951 is at 1.260431 -5.175208 -2.373993 ESP Fit Center 952 is at 2.091816 -5.779244 -2.373993 ESP Fit Center 953 is at 3.119463 -5.779244 -2.373993 ESP Fit Center 954 is at 2.125639 -5.029241 -3.076762 ESP Fit Center 955 is at 4.748229 -4.553645 -0.093170 ESP Fit Center 956 is at 5.930998 -3.722260 -0.795939 ESP Fit Center 957 is at 4.782053 -5.303648 -0.795939 ESP Fit Center 958 is at 5.613437 -4.699611 -0.795939 ESP Fit Center 959 is at 6.188229 -3.722260 -1.755939 ESP Fit Center 960 is at 5.930998 -2.762260 -1.755939 ESP Fit Center 961 is at 4.268229 -5.642260 -1.755939 ESP Fit Center 962 is at 5.228229 -5.385029 -1.755939 ESP Fit Center 963 is at 5.930998 -4.682260 -1.755939 ESP Fit Center 964 is at 5.930998 -3.722260 -2.715939 ESP Fit Center 965 is at 5.613437 -2.744909 -2.715939 ESP Fit Center 966 is at 4.782053 -5.303648 -2.715939 ESP Fit Center 967 is at 5.613437 -4.699611 -2.715939 ESP Fit Center 968 is at 5.228229 -3.722260 -3.418707 ESP Fit Center 969 is at 4.748229 -4.553645 -3.418707 ESP Fit Center 970 is at -2.211756 2.674330 4.599811 ESP Fit Center 971 is at -1.695133 3.569147 4.394286 ESP Fit Center 972 is at -2.728378 1.779513 4.394286 ESP Fit Center 973 is at -0.605644 3.706515 3.808999 ESP Fit Center 974 is at -1.418650 4.410989 3.808999 ESP Fit Center 975 is at -3.462008 1.231462 3.808999 ESP Fit Center 976 is at 0.035688 3.756642 2.933056 ESP Fit Center 977 is at -2.766829 5.106263 2.933056 ESP Fit Center 978 is at -3.245001 5.168805 1.899811 ESP Fit Center 979 is at -5.247160 2.001999 1.689973 ESP Fit Center 980 is at -0.505242 3.084311 -0.376517 ESP Fit Center 981 is at -0.843497 2.001999 -1.252460 ESP Fit Center 982 is at -4.555643 4.143631 1.338359 ESP Fit Center 983 is at -5.155835 3.209715 1.338359 ESP Fit Center 984 is at -2.718733 5.049862 0.327917 ESP Fit Center 985 is at -3.812120 5.049862 0.327917 ESP Fit Center 986 is at -4.797228 4.575459 0.327917 ESP Fit Center 987 is at -5.478944 3.720615 0.327917 ESP Fit Center 988 is at -1.051910 3.720615 -0.793589 ESP Fit Center 989 is at -1.733626 4.575459 -0.793589 ESP Fit Center 990 is at -2.718733 5.049862 -0.793589 ESP Fit Center 991 is at -3.812120 5.049862 -0.793589 ESP Fit Center 992 is at -4.797228 4.575459 -0.793589 ESP Fit Center 993 is at -5.478944 3.720615 -0.793589 ESP Fit Center 994 is at -1.295211 2.654641 -1.804030 ESP Fit Center 995 is at -1.607976 3.719820 -1.804030 ESP Fit Center 996 is at -2.446970 4.446812 -1.804030 ESP Fit Center 997 is at -3.545818 4.604803 -1.804030 ESP Fit Center 998 is at -4.555643 4.143631 -1.804030 ESP Fit Center 999 is at -2.172040 2.654641 -2.503277 ESP Fit Center 1000 is at -2.718733 3.601542 -2.503277 ESP Fit Center 1001 is at -3.812120 3.601542 -2.503277 ESP Fit Center 1002 is at -3.265427 2.654641 -2.752836 ESP Fit Center 1003 is at -3.691477 0.667825 3.136827 ESP Fit Center 1004 is at -3.174855 -0.226991 3.136827 ESP Fit Center 1005 is at -4.490085 0.129945 2.551541 ESP Fit Center 1006 is at -3.908485 -0.775043 2.551541 ESP Fit Center 1007 is at -5.405015 -0.454847 1.734335 ESP Fit Center 1008 is at -3.338525 -0.454847 -3.254615 ESP Fit Center 1009 is at -4.888393 -1.349664 -3.254615 ESP Fit Center 1010 is at -3.855148 -1.349664 -3.254615 ESP Fit Center 1011 is at -4.371770 -0.454847 -3.460140 ESP Fit Center 1012 is at -4.792771 -1.584792 1.772934 ESP Fit Center 1013 is at -5.886158 -1.584792 1.523375 ESP Fit Center 1014 is at -5.339464 -2.531693 1.523375 ESP Fit Center 1015 is at -4.246077 -2.531693 1.523375 ESP Fit Center 1016 is at -6.683178 -2.139866 0.824128 ESP Fit Center 1017 is at -6.082987 -3.073781 0.824128 ESP Fit Center 1018 is at -5.073161 -3.534953 0.824128 ESP Fit Center 1019 is at -7.006287 -2.650765 -0.186313 ESP Fit Center 1020 is at -6.324572 -3.505610 -0.186313 ESP Fit Center 1021 is at -5.339464 -3.980013 -0.186313 ESP Fit Center 1022 is at -4.246077 -3.980013 -0.186313 ESP Fit Center 1023 is at -7.006287 -2.650765 -1.307819 ESP Fit Center 1024 is at -6.324572 -3.505610 -1.307819 ESP Fit Center 1025 is at -5.339464 -3.980013 -1.307819 ESP Fit Center 1026 is at -4.246077 -3.980013 -1.307819 ESP Fit Center 1027 is at -6.082987 -3.073781 -2.318260 ESP Fit Center 1028 is at -5.073161 -3.534953 -2.318260 ESP Fit Center 1029 is at -3.974314 -3.376963 -2.318260 ESP Fit Center 1030 is at -5.339464 -2.531693 -3.017508 ESP Fit Center 1031 is at -4.246077 -2.531693 -3.017508 ESP Fit Center 1032 is at -4.792771 -1.584792 -3.267066 ESP Fit Center 1033 is at -3.107583 -3.918182 -0.454640 ESP Fit Center 1034 is at -2.074338 -4.123707 -0.454640 ESP Fit Center 1035 is at -0.519058 -3.373966 -1.487885 ESP Fit Center 1036 is at -0.161961 -0.175074 -2.597979 ESP Fit Center 1037 is at -0.161961 -2.068876 -2.597979 ESP Fit Center 1038 is at -0.708654 -1.121975 -2.847537 ESP Fit Center 1039 is at -5.159577 0.608973 1.702493 ESP Fit Center 1040 is at -5.676200 1.503790 1.496968 ESP Fit Center 1041 is at -3.553466 1.641159 -2.906695 ESP Fit Center 1042 is at -4.366472 2.345632 -2.906695 ESP Fit Center 1043 is at -5.431283 2.498729 -2.906695 ESP Fit Center 1044 is at -4.126332 0.608973 -3.491981 ESP Fit Center 1045 is at -4.642955 1.503790 -3.491981 ESP Fit Center 1046 is at -5.676200 1.503790 -3.491981 ESP Fit Center 1047 is at -4.642955 -0.285843 -3.491981 ESP Fit Center 1048 is at -5.159577 0.608973 -3.697507 ESP Fit Center 1049 is at -6.858580 2.352202 0.776760 ESP Fit Center 1050 is at -7.837127 1.905315 0.776760 ESP Fit Center 1051 is at -8.834318 1.544758 -0.099183 ESP Fit Center 1052 is at -9.286874 0.462446 -1.132429 ESP Fit Center 1053 is at -9.081349 -0.570799 -1.132429 ESP Fit Center 1054 is at -8.496063 -1.446742 -1.132429 ESP Fit Center 1055 is at -9.081349 0.462446 -2.165674 ESP Fit Center 1056 is at -8.418727 1.000327 -3.041617 ESP Fit Center 1057 is at -6.070252 1.357263 -3.626903 ESP Fit Center 1058 is at -7.103497 1.357263 -3.626903 ESP Fit Center 1059 is at -5.978933 2.931326 0.168968 ESP Fit Center 1060 is at -5.020157 3.369184 -1.991032 ESP Fit Center 1061 is at -4.213941 2.452917 -2.781646 ESP Fit Center 1062 is at 4.048639 -5.096595 0.262213 ESP Fit Center 1063 is at 4.810813 -1.409677 -2.680221 ESP Fit Center 1064 is at 0.761058 -3.359936 -2.680221 ESP Fit Center 1065 is at 3.810606 -5.791869 -2.680221 ESP Fit Center 1066 is at 4.861644 -2.327751 -3.556164 ESP Fit Center 1067 is at 2.005281 -4.802804 -3.556164 ESP Fit Center 1068 is at 2.983827 -5.249692 -3.556164 ESP Fit Center 1069 is at 4.048639 -5.096595 -3.556164 ESP Fit Center 1070 is at 3.772156 -4.254753 -4.141450 ESP Fit Center 1071 is at 5.447939 -1.293163 -1.528595 ESP Fit Center 1072 is at 3.993601 -0.638816 -2.404538 ESP Fit Center 1073 is at 4.028451 -2.394620 2.899490 ESP Fit Center 1074 is at 5.121838 -2.394620 2.649931 ESP Fit Center 1075 is at 4.575145 -1.447719 2.649931 ESP Fit Center 1076 is at 3.481758 -3.341521 2.649931 ESP Fit Center 1077 is at 4.575145 -3.341521 2.649931 ESP Fit Center 1078 is at 5.998666 -2.394620 1.950684 ESP Fit Center 1079 is at 5.685902 -1.329442 1.950684 ESP Fit Center 1080 is at 2.738234 -3.883610 1.950684 ESP Fit Center 1081 is at 3.748060 -4.344782 1.950684 ESP Fit Center 1082 is at 4.846908 -4.186791 1.950684 ESP Fit Center 1083 is at 5.685902 -3.459799 1.950684 ESP Fit Center 1084 is at 6.485269 -2.394620 0.940242 ESP Fit Center 1085 is at 6.241968 -1.328647 0.940242 ESP Fit Center 1086 is at 3.481758 -4.789841 0.940242 ESP Fit Center 1087 is at 4.575145 -4.789841 0.940242 ESP Fit Center 1088 is at 5.560252 -4.315438 0.940242 ESP Fit Center 1089 is at 6.241968 -3.460594 0.940242 ESP Fit Center 1090 is at 6.485269 -2.394620 -0.181263 ESP Fit Center 1091 is at 6.241968 -1.328647 -0.181263 ESP Fit Center 1092 is at 6.241968 -3.460594 -0.181263 ESP Fit Center 1093 is at 5.998666 -2.394620 -1.191705 ESP Fit Center 1094 is at 5.685902 -1.329442 -1.191705 ESP Fit Center 1095 is at 3.775839 -0.473947 -2.457753 ESP Fit Center 1096 is at 1.898022 0.383624 -2.457753 ESP Fit Center 1097 is at 2.686351 -0.611315 -3.043040 ESP Fit Center 1098 is at 1.056001 -1.416429 4.195881 ESP Fit Center 1099 is at -0.445822 -2.283506 4.195881 ESP Fit Center 1100 is at 0.555393 -2.283506 4.195881 ESP Fit Center 1101 is at 1.959210 -1.416429 3.735673 ESP Fit Center 1102 is at 1.656889 -0.386819 3.735673 ESP Fit Center 1103 is at -1.192347 -2.855697 3.735673 ESP Fit Center 1104 is at 0.845912 -3.148754 3.735673 ESP Fit Center 1105 is at 1.656889 -2.446038 3.735673 ESP Fit Center 1106 is at 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-4.819724 2.900254 ESP Fit Center 1125 is at 0.956954 -4.661733 2.900254 ESP Fit Center 1126 is at 1.795948 -3.934741 2.900254 ESP Fit Center 1127 is at -2.075020 -3.935536 1.889813 ESP Fit Center 1128 is at -1.393304 -4.790380 1.889813 ESP Fit Center 1129 is at -0.408196 -5.264783 1.889813 ESP Fit Center 1130 is at 0.685191 -5.264783 1.889813 ESP Fit Center 1131 is at 1.670299 -4.790380 1.889813 ESP Fit Center 1132 is at 2.352014 -3.935536 1.889813 ESP Fit Center 1133 is at -1.393304 -4.790380 0.768307 ESP Fit Center 1134 is at -0.408196 -5.264783 0.768307 ESP Fit Center 1135 is at 0.685191 -5.264783 0.768307 ESP Fit Center 1136 is at 1.670299 -4.790380 0.768307 ESP Fit Center 1137 is at -1.151719 -4.358552 -0.242134 ESP Fit Center 1138 is at -0.141894 -4.819724 -0.242134 ESP Fit Center 1139 is at 2.699405 0.756818 2.847718 ESP Fit Center 1140 is at 3.759544 3.164513 1.851806 ESP Fit Center 1141 is at 2.694733 3.317609 1.851806 ESP Fit Center 1142 is at 2.449816 0.533037 -2.551857 ESP Fit Center 1143 is at 3.483061 0.533037 -2.551857 ESP Fit Center 1144 is at 4.221080 0.966965 3.029276 ESP Fit Center 1145 is at 5.254325 0.966965 2.823751 ESP Fit Center 1146 is at 4.737702 1.861782 2.823751 ESP Fit Center 1147 is at 3.704457 1.861782 2.823751 ESP Fit Center 1148 is at 3.187834 0.966965 2.823751 ESP Fit Center 1149 is at 3.949374 2.856721 2.238465 ESP Fit Center 1150 is at 4.737702 0.072149 -2.165198 ESP Fit Center 1151 is at 3.424517 3.490093 1.678898 ESP Fit Center 1152 is at 2.391272 3.490093 1.678898 ESP Fit Center 1153 is at 2.636188 4.485032 1.093611 ESP Fit Center 1154 is at 1.657642 4.038145 1.093611 ESP Fit Center 1155 is at 2.352821 5.027210 0.217668 ESP Fit Center 1156 is at 1.352615 4.545536 0.217668 ESP Fit Center 1157 is at 1.657642 1.152409 -2.724765 ESP Fit Center 1158 is at 2.636188 0.705521 -2.724765 ESP Fit Center 1159 is at 3.701000 0.858618 -2.724765 ESP Fit Center 1160 is at 2.391272 3.490093 -3.310052 ESP Fit Center 1161 is at 1.874649 2.595277 -3.310052 ESP Fit Center 1162 is at 2.391272 1.700460 -3.310052 ESP Fit Center 1163 is at 3.424517 1.700460 -3.310052 ESP Fit Center 1164 is at 2.907894 2.595277 -3.515577 ESP Fit Center 1165 is at 5.371071 1.655846 2.673223 ESP Fit Center 1166 is at 6.404316 1.655846 2.467697 ESP Fit Center 1167 is at 5.887694 2.550663 2.467697 ESP Fit Center 1168 is at 4.854448 2.550663 2.467697 ESP Fit Center 1169 is at 5.887694 0.761030 2.467697 ESP Fit Center 1170 is at 6.977182 2.688032 1.882411 ESP Fit Center 1171 is at 6.164176 3.392505 1.882411 ESP Fit Center 1172 is at 5.099365 3.545602 1.882411 ESP Fit Center 1173 is at 5.926144 -0.776087 -1.060023 ESP Fit Center 1174 is at 5.099365 -0.233909 -1.935966 ESP Fit Center 1175 is at 6.164176 -0.080812 -1.935966 ESP Fit Center 1176 is at 6.977182 0.623661 -1.935966 ESP Fit Center 1177 is at 4.854448 0.761030 -2.521252 ESP Fit Center 1178 is at 5.887694 0.761030 -2.521252 ESP Fit Center 1179 is at 3.537275 4.182109 1.325550 ESP Fit Center 1180 is at 4.847003 5.023951 0.740264 ESP Fit Center 1181 is at 3.782192 5.177048 0.740264 ESP Fit Center 1182 is at 4.608970 5.719225 -0.135679 ESP Fit Center 1183 is at 3.498825 5.719225 -0.135679 ESP Fit Center 1184 is at 2.498618 5.237551 -0.135679 ESP Fit Center 1185 is at 2.144709 5.196480 -1.168925 ESP Fit Center 1186 is at 3.782192 1.397537 -3.078113 ESP Fit Center 1187 is at 5.087143 3.287292 -3.663399 ESP Fit Center 1188 is at 3.020652 3.287292 -3.663399 ESP Fit Center 1189 is at 3.537275 2.392475 -3.663399 ESP Fit Center 1190 is at 4.570520 2.392475 -3.663399 ESP Fit Center 1191 is at 4.053898 3.287292 -3.868925 ESP Fit Center 1192 is at 5.813074 3.714277 1.721139 ESP Fit Center 1193 is at 4.779828 3.714277 1.721139 ESP Fit Center 1194 is at 6.902562 3.851645 1.135852 ESP Fit Center 1195 is at 6.089557 4.556119 1.135852 ESP Fit Center 1196 is at 5.024745 4.709215 1.135852 ESP Fit Center 1197 is at 5.851524 5.251393 0.259909 ESP Fit Center 1198 is at 7.543895 1.737148 -1.806581 ESP Fit Center 1199 is at 5.024745 0.929704 -2.682524 ESP Fit Center 1200 is at 6.089557 1.082801 -2.682524 ESP Fit Center 1201 is at 6.902562 1.787275 -2.682524 ESP Fit Center 1202 is at 6.329696 2.819460 -3.267811 ESP Fit Center 1203 is at 5.813074 3.714277 -3.267811 ESP Fit Center 1204 is at 5.813074 1.924643 -3.267811 ESP Fit Center 1205 is at 0.244660 -3.101266 -2.313632 ESP Fit Center 1206 is at 0.929652 -0.752242 -3.104247 ESP Fit Center 1207 is at 0.389652 -1.687550 -3.104247 ESP Fit Center 1208 is at -3.049016 2.962641 4.688121 ESP Fit Center 1209 is at -2.509016 3.897948 4.398735 ESP Fit Center 1210 is at -3.589016 3.897948 4.398735 ESP Fit Center 1211 is at -4.129016 2.962641 4.398735 ESP Fit Center 1212 is at -3.589016 2.027333 4.398735 ESP Fit Center 1213 is at -3.315233 4.814216 3.608121 ESP Fit Center 1214 is at -4.274009 4.376357 3.608121 ESP Fit Center 1215 is at -4.843858 3.489654 3.608121 ESP Fit Center 1216 is at -4.843858 2.435628 3.608121 ESP Fit Center 1217 is at -4.274009 1.548924 3.608121 ESP Fit Center 1218 is at -3.814963 4.982276 2.528121 ESP Fit Center 1219 is at -4.665800 4.394986 2.528121 ESP Fit Center 1220 is at -5.146251 3.479563 2.528121 ESP Fit Center 1221 is at -5.146251 2.445719 2.528121 ESP Fit Center 1222 is at -4.665800 1.530296 2.528121 ESP Fit Center 1223 is at -4.274009 4.376357 1.448121 ESP Fit Center 1224 is at -0.676319 0.433518 -2.494190 ESP Fit Center 1225 is at -0.973272 1.444849 -2.494190 ESP Fit Center 1226 is at -1.769852 2.135089 -2.494190 ESP Fit Center 1227 is at -1.466934 0.433518 -3.284805 ESP Fit Center 1228 is at -2.006934 1.368826 -3.284805 ESP Fit Center 1229 is at -3.086934 1.368826 -3.284805 ESP Fit Center 1230 is at -3.626934 0.433518 -3.284805 ESP Fit Center 1231 is at -3.086934 -0.501789 -3.284805 ESP Fit Center 1232 is at -2.006934 -0.501789 -3.284805 ESP Fit Center 1233 is at -2.546934 0.433518 -3.574190 ESP Fit Center 1234 is at -3.506751 -2.025269 2.242475 ESP Fit Center 1235 is at -2.966751 -2.960576 2.242475 ESP Fit Center 1236 is at -3.651743 -3.438985 1.451860 ESP Fit Center 1237 is at -2.692968 -3.876844 1.451860 ESP Fit Center 1238 is at -3.192698 -4.044904 0.371860 ESP Fit Center 1239 is at -2.166392 -4.169520 0.371860 ESP Fit Center 1240 is at -2.985773 -4.021595 -1.356478 ESP Fit Center 1241 is at -1.959467 -4.146211 -1.356478 ESP Fit Center 1242 is at -0.992806 -3.779605 -1.356478 ESP Fit Center 1243 is at -3.444818 -3.415676 -2.436478 ESP Fit Center 1244 is at -2.486042 -3.853535 -2.436478 ESP Fit Center 1245 is at -1.442745 -3.703531 -2.436478 ESP Fit Center 1246 is at -0.646165 -3.013291 -2.436478 ESP Fit Center 1247 is at -1.139826 -2.001960 -3.227093 ESP Fit Center 1248 is at -1.679826 -1.066653 -3.227093 ESP Fit Center 1249 is at -2.759826 -1.066653 -3.227093 ESP Fit Center 1250 is at -3.299826 -2.001960 -3.227093 ESP Fit Center 1251 is at -2.759826 -2.937267 -3.227093 ESP Fit Center 1252 is at -1.679826 -2.937267 -3.227093 ESP Fit Center 1253 is at -2.219826 -2.001960 -3.516478 ESP Fit Center 1254 is at -6.234989 3.131510 -0.288452 ESP Fit Center 1255 is at -7.278287 3.281514 -0.288452 ESP Fit Center 1256 is at -8.237063 2.843656 -0.288452 ESP Fit Center 1257 is at -8.806913 1.956952 -0.288452 ESP Fit Center 1258 is at -6.751712 3.574190 -1.368452 ESP Fit Center 1259 is at -7.778017 3.449574 -1.368452 ESP Fit Center 1260 is at -8.628854 2.862284 -1.368452 ESP Fit Center 1261 is at -9.109305 1.946861 -1.368452 ESP Fit Center 1262 is at -6.234989 3.131510 -2.448452 ESP Fit Center 1263 is at -7.278287 3.281514 -2.448452 ESP Fit Center 1264 is at -8.237063 2.843656 -2.448452 ESP Fit Center 1265 is at -8.806913 1.956952 -2.448452 ESP Fit Center 1266 is at -6.472071 2.365247 -3.239066 ESP Fit Center 1267 is at -7.552071 2.365247 -3.239066 ESP Fit Center 1268 is at -8.092071 1.429939 -3.239066 ESP Fit Center 1269 is at -8.925758 -0.746497 -1.929603 ESP Fit Center 1270 is at -8.445307 -1.661920 -1.929603 ESP Fit Center 1271 is at 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1.696406 -4.332889 -3.660028 ESP Fit Center 1290 is at 4.001398 -2.919173 -4.450643 ESP Fit Center 1291 is at 3.461398 -1.983866 -4.450643 ESP Fit Center 1292 is at 2.381398 -1.983866 -4.450643 ESP Fit Center 1293 is at 1.841398 -2.919173 -4.450643 ESP Fit Center 1294 is at 2.381398 -3.854480 -4.450643 ESP Fit Center 1295 is at 3.461398 -3.854480 -4.450643 ESP Fit Center 1296 is at 2.921398 -2.919173 -4.740028 ESP Fit Center 1297 is at -0.304411 2.375592 -1.487444 ESP Fit Center 1298 is at 0.380581 1.897183 -2.278059 ESP Fit Center 1299 is at -0.159419 0.961876 -2.278059 ESP Fit Center 1300 is at 0.920581 0.961876 -2.567444 ESP Fit Center 1301 is at 4.313130 0.053372 3.044232 ESP Fit Center 1302 is at 5.393130 0.053372 2.754847 ESP Fit Center 1303 is at 4.853130 -0.881936 2.754847 ESP Fit Center 1304 is at 5.886791 -0.957959 1.964232 ESP Fit Center 1305 is at 6.225715 -0.950431 0.884232 ESP Fit Center 1306 is at 0.723316 4.381244 -0.052707 ESP Fit Center 1307 is at 0.153467 3.494540 -0.052707 ESP Fit Center 1308 is at 1.182362 4.987162 -1.132707 ESP Fit Center 1309 is at 0.331525 4.399872 -1.132707 ESP Fit Center 1310 is at -0.148926 3.484449 -1.132707 ESP Fit Center 1311 is at 1.682092 4.819102 -2.212707 ESP Fit Center 1312 is at 0.723316 4.381244 -2.212707 ESP Fit Center 1313 is at 0.153467 3.494540 -2.212707 ESP Fit Center 1314 is at 0.153467 2.440514 -2.212707 ESP Fit Center 1315 is at 1.408308 3.902835 -3.003322 ESP Fit Center 1316 is at 0.868308 2.967527 -3.003322 ESP Fit Center 1317 is at 1.408308 2.032220 -3.003322 ESP Fit Center 1318 is at 7.409505 1.273105 2.149828 ESP Fit Center 1319 is at 6.869505 0.337798 2.149828 ESP Fit Center 1320 is at 8.200119 1.273105 1.359213 ESP Fit Center 1321 is at 7.903166 2.284436 1.359213 ESP Fit Center 1322 is at 7.106586 -0.428466 1.359213 ESP Fit Center 1323 is at 7.903166 0.261774 1.359213 ESP Fit Center 1324 is at 8.489505 1.273105 0.279213 ESP Fit Center 1325 is at 8.242090 2.276907 0.279213 ESP Fit Center 1326 is 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is at 6.731902 4.285359 -2.918764 ESP Fit Center 1364 is at 1.302588 1.224659 3.422784 ESP Fit Center 1365 is at 2.382588 1.224659 3.133399 ESP Fit Center 1366 is at 1.842588 2.159966 3.133399 ESP Fit Center 1367 is at 0.762588 2.159966 3.133399 ESP Fit Center 1368 is at 2.079669 2.926230 2.342784 ESP Fit Center 1369 is at 1.036371 3.076234 2.342784 ESP Fit Center 1370 is at 0.536641 3.244294 1.262784 ESP Fit Center 1371 is at 2.372257 -0.981603 3.584437 ESP Fit Center 1372 is at 3.452257 -0.981603 3.295052 ESP Fit Center 1373 is at 2.912257 -0.046295 3.295052 ESP Fit Center 1374 is at 2.912257 -1.916910 3.295052 ESP Fit Center 1375 is at -7.043883 0.093104 1.940238 ESP Fit Center 1376 is at -5.963883 0.093104 1.650853 ESP Fit Center 1377 is at -6.503883 1.028411 1.650853 ESP Fit Center 1378 is at -7.583883 1.028411 1.650853 ESP Fit Center 1379 is at -8.123883 0.093104 1.650853 ESP Fit Center 1380 is at -7.583883 -0.842204 1.650853 ESP Fit Center 1381 is at -6.503883 -0.842204 1.650853 ESP Fit Center 1382 is at -8.268875 1.506820 0.860238 ESP Fit Center 1383 is at -8.838725 0.620117 0.860238 ESP Fit Center 1384 is at -8.838725 -0.433910 0.860238 ESP Fit Center 1385 is at -8.268875 -1.320613 0.860238 ESP Fit Center 1386 is at -7.310100 -1.758471 0.860238 ESP Fit Center 1387 is at -9.141118 0.610025 -0.219762 ESP Fit Center 1388 is at -9.141118 -0.423818 -0.219762 ESP Fit Center 1389 is at -8.660666 -1.339241 -0.219762 ESP Fit Center 1390 is at -7.809830 -1.926532 -0.219762 ESP Fit Center 1391 is at -0.119920 4.589209 2.684118 ESP Fit Center 1392 is at -0.916500 5.279449 2.684118 ESP Fit Center 1393 is at -1.959798 5.429453 2.684118 ESP Fit Center 1394 is at 0.466418 3.577878 1.604118 ESP Fit Center 1395 is at 0.219003 4.581680 1.604118 ESP Fit Center 1396 is at -0.466562 5.355523 1.604118 ESP Fit Center 1397 is at -1.433222 5.722129 1.604118 ESP Fit Center 1398 is at -2.459528 5.597513 1.604118 ESP Fit Center 1399 is at 0.177033 3.577878 0.524118 ESP Fit Center 1400 is at -0.119920 4.589209 0.524118 ESP Fit Center 1401 is at -0.916500 5.279449 0.524118 ESP Fit Center 1402 is at -1.959798 5.429453 0.524118 ESP Fit Center 1403 is at -0.613582 3.577878 -0.266497 ESP Fit Center 1404 is at -1.153582 4.513185 -0.266497 ESP Fit Center 1405 is at -1.549365 2.030338 4.621778 ESP Fit Center 1406 is at -0.469365 2.030338 4.332393 ESP Fit Center 1407 is at -1.009365 2.965645 4.332393 ESP Fit Center 1408 is at -2.089365 1.095031 4.332393 ESP Fit Center 1409 is at -1.009365 1.095031 4.332393 ESP Fit Center 1410 is at 0.321250 2.030338 3.541778 ESP Fit Center 1411 is at 0.024296 3.041669 3.541778 ESP Fit Center 1412 is at 2.065639 -5.133164 0.456622 ESP Fit Center 1413 is at 3.145639 -5.133164 0.456622 ESP Fit Center 1414 is at 0.810798 -4.724870 -0.333993 ESP Fit Center 1415 is at 1.380647 -5.611573 -0.333993 ESP Fit Center 1416 is at 2.339423 -6.049432 -0.333993 ESP Fit Center 1417 is at 3.382721 -5.899428 -0.333993 ESP Fit Center 1418 is at 0.508405 -3.680935 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ESP Fit Center 1437 is at 5.841890 -4.733591 -2.835939 ESP Fit Center 1438 is at 5.348229 -3.722260 -3.626554 ESP Fit Center 1439 is at 4.808229 -4.657568 -3.626554 ESP Fit Center 1440 is at -2.211756 2.674330 4.899811 ESP Fit Center 1441 is at -1.698725 3.562924 4.718889 ESP Fit Center 1442 is at -2.724786 1.785735 4.718889 ESP Fit Center 1443 is at -0.589514 3.716882 4.197944 ESP Fit Center 1444 is at -1.410685 4.428430 4.197944 ESP Fit Center 1445 is at -3.474565 1.216970 4.197944 ESP Fit Center 1446 is at 0.161705 3.731063 3.399811 ESP Fit Center 1447 is at -0.473303 4.605077 3.399811 ESP Fit Center 1448 is at -1.408906 5.145247 3.399811 ESP Fit Center 1449 is at -2.483329 5.258174 3.399811 ESP Fit Center 1450 is at -3.020272 5.515970 2.420756 ESP Fit Center 1451 is at -3.992193 5.032011 1.378867 ESP Fit Center 1452 is at -5.293988 1.461829 2.156728 ESP Fit Center 1453 is at -3.535828 5.227333 0.838678 ESP Fit Center 1454 is at -4.558858 4.894930 0.838678 ESP Fit Center 1455 is at 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3.644591 -2.212735 ESP Fit Center 1474 is at -2.193913 2.654641 -2.819698 ESP Fit Center 1475 is at -2.729670 3.582599 -2.819698 ESP Fit Center 1476 is at -3.801184 3.582599 -2.819698 ESP Fit Center 1477 is at -3.265427 2.654641 -3.032836 ESP Fit Center 1478 is at -3.171262 -0.220769 3.461430 ESP Fit Center 1479 is at -4.508483 0.124543 2.940486 ESP Fit Center 1480 is at -3.921041 -0.789534 2.940486 ESP Fit Center 1481 is at -5.199534 0.127655 2.142352 ESP Fit Center 1482 is at -5.397831 -0.454847 2.058938 ESP Fit Center 1483 is at -4.884800 -1.343441 2.058938 ESP Fit Center 1484 is at -3.345710 -0.454847 -3.579218 ESP Fit Center 1485 is at -4.884800 -1.343441 -3.579218 ESP Fit Center 1486 is at -3.858740 -1.343441 -3.579218 ESP Fit Center 1487 is at -4.371770 -0.454847 -3.760140 ESP Fit Center 1488 is at -4.792771 -1.584792 2.052934 ESP Fit Center 1489 is at -5.864284 -1.584792 1.839797 ESP Fit Center 1490 is at -5.328527 -2.512750 1.839797 ESP Fit Center 1491 is at -6.507413 -2.574741 1.232833 ESP Fit Center 1492 is at -5.782720 -3.299435 1.232833 ESP Fit Center 1493 is at -4.792771 -3.564691 1.232833 ESP Fit Center 1494 is at -6.885586 -3.105312 0.324447 ESP Fit Center 1495 is at -6.086202 -3.825081 0.324447 ESP Fit Center 1496 is at -5.063171 -4.157483 0.324447 ESP Fit Center 1497 is at -3.993386 -4.045045 0.324447 ESP Fit Center 1498 is at -7.173379 -3.058802 -0.747066 ESP Fit Center 1499 is at -6.480148 -3.819240 -0.747066 ESP Fit Center 1500 is at -5.559027 -4.277904 -0.747066 ESP Fit Center 1501 is at -4.534419 -4.372848 -0.747066 ESP Fit Center 1502 is at -3.544703 -4.091249 -0.747066 ESP Fit Center 1503 is at -6.885586 -3.105312 -1.818580 ESP Fit Center 1504 is at -6.086202 -3.825081 -1.818580 ESP Fit Center 1505 is at -5.063171 -4.157483 -1.818580 ESP Fit Center 1506 is at -3.993386 -4.045045 -1.818580 ESP Fit Center 1507 is at -6.507413 -2.574741 -2.726965 ESP Fit Center 1508 is at -5.782720 -3.299435 -2.726965 ESP Fit Center 1509 is at -4.792771 -3.564691 -2.726965 ESP Fit Center 1510 is at -3.802821 -3.299435 -2.726965 ESP Fit Center 1511 is at -5.328527 -2.512750 -3.333929 ESP Fit Center 1512 is at -4.257014 -2.512750 -3.333929 ESP Fit Center 1513 is at -4.792771 -1.584792 -3.547066 ESP Fit Center 1514 is at -1.801738 -4.365527 -0.975585 ESP Fit Center 1515 is at -0.172897 -0.194017 -2.914400 ESP Fit Center 1516 is at -0.708654 -1.121975 -3.127537 ESP Fit Center 1517 is at -5.672608 1.497568 1.821571 ESP Fit Center 1518 is at -5.431150 3.192817 -2.497507 ESP Fit Center 1519 is at -3.537335 1.651525 -3.295640 ESP Fit Center 1520 is at -4.358507 2.363074 -3.295640 ESP Fit Center 1521 is at -5.434012 2.517708 -3.295640 ESP Fit Center 1522 is at -4.133517 0.608973 -3.816584 ESP Fit Center 1523 is at -4.646547 1.497568 -3.816584 ESP Fit Center 1524 is at -5.672608 1.497568 -3.816584 ESP Fit Center 1525 is at -4.646547 -0.279621 -3.816584 ESP Fit Center 1526 is at -5.159577 0.608973 -3.997507 ESP Fit Center 1527 is at -6.861309 2.371181 1.165705 ESP Fit Center 1528 is at -7.849683 1.919806 1.165705 ESP Fit Center 1529 is at -8.688762 1.989557 0.367571 ESP Fit Center 1530 is at -9.490993 1.005320 -0.611484 ESP Fit Center 1531 is at -9.490993 -0.080428 -0.611484 ESP Fit Center 1532 is at -9.098776 -1.092857 -0.611484 ESP Fit Center 1533 is at -8.367312 -1.895234 -0.611484 ESP Fit Center 1534 is at -9.490993 1.005320 -1.653373 ESP Fit Center 1535 is at -9.490993 -0.080428 -1.653373 ESP Fit Center 1536 is at -9.098776 -1.092857 -1.653373 ESP Fit Center 1537 is at -9.128176 1.002617 -2.632429 ESP Fit Center 1538 is at -9.128176 -0.077724 -2.632429 ESP Fit Center 1539 is at -8.437125 1.005729 -3.430562 ESP Fit Center 1540 is at -6.073844 1.351041 -3.951506 ESP Fit Center 1541 is at -7.099905 1.351041 -3.951506 ESP Fit Center 1542 is at -5.020979 3.374906 -2.407407 ESP Fit Center 1543 is at 4.058383 -5.830854 -0.146976 ESP Fit Center 1544 is at 3.528133 -6.301756 -2.167920 ESP Fit Center 1545 is at 5.628994 -2.303203 -3.146976 ESP Fit Center 1546 is at 4.993985 -1.429189 -3.146976 ESP Fit Center 1547 is at 0.714231 -3.900107 -3.146976 ESP Fit Center 1548 is at 2.983960 -5.943780 -3.146976 ESP Fit Center 1549 is at 4.058383 -5.830854 -3.146976 ESP Fit Center 1550 is at 5.183896 -3.359936 -3.945109 ESP Fit Center 1551 is at 4.877775 -2.317385 -3.945109 ESP Fit Center 1552 is at 1.992724 -4.817296 -3.945109 ESP Fit Center 1553 is at 2.981098 -5.268671 -3.945109 ESP Fit Center 1554 is at 4.056604 -5.114037 -3.945109 ESP Fit Center 1555 is at 3.768563 -4.248531 -4.466054 ESP Fit Center 1556 is at 2.928922 -4.959319 1.004650 ESP Fit Center 1557 is at 5.573956 -1.318742 -1.995350 ESP Fit Center 1558 is at 4.001566 -0.621375 -2.793483 ESP Fit Center 1559 is at 4.028451 -2.394620 3.179490 ESP Fit Center 1560 is at 5.099965 -2.394620 2.966352 ESP Fit Center 1561 is at 4.564208 -1.466662 2.966352 ESP Fit Center 1562 is at 3.492694 -3.322578 2.966352 ESP Fit Center 1563 is at 4.564208 -3.322578 2.966352 ESP Fit Center 1564 is at 6.008350 -2.394620 2.359389 ESP Fit Center 1565 is at 5.743094 -1.404671 2.359389 ESP Fit Center 1566 is at 3.038502 -4.109263 2.359389 ESP Fit Center 1567 is at 4.028451 -4.374519 2.359389 ESP Fit Center 1568 is at 5.018401 -4.109263 2.359389 ESP Fit Center 1569 is at 5.743094 -3.384570 2.359389 ESP Fit Center 1570 is at 6.615314 -2.394620 1.451003 ESP Fit Center 1571 is at 6.391668 -1.342449 1.451003 ESP Fit Center 1572 is at 2.735020 -4.634909 1.451003 ESP Fit Center 1573 is at 3.758050 -4.967312 1.451003 ESP Fit Center 1574 is at 4.827836 -4.854873 1.451003 ESP Fit Center 1575 is at 5.759400 -4.317034 1.451003 ESP Fit Center 1576 is at 6.391668 -3.446792 1.451003 ESP Fit Center 1577 is at 6.828451 -2.394620 0.379490 ESP Fit Center 1578 is at 6.639373 -1.383144 0.379490 ESP Fit Center 1579 is at 5.276518 -4.901078 0.379490 ESP Fit Center 1580 is at 6.097676 -4.280968 0.379490 ESP Fit Center 1581 is at 6.639373 -3.406097 0.379490 ESP Fit Center 1582 is at 6.615314 -2.394620 -0.692024 ESP Fit Center 1583 is at 6.391668 -1.342449 -0.692024 ESP Fit Center 1584 is at 3.791970 -0.463580 -2.846698 ESP Fit Center 1585 is at 2.970799 0.247969 -2.846698 ESP Fit Center 1586 is at 1.895293 0.402603 -2.846698 ESP Fit Center 1587 is at 2.682758 -0.617537 -3.367643 ESP Fit Center 1588 is at 0.054786 -1.416429 4.714458 ESP Fit Center 1589 is at 1.069023 -1.416429 4.568632 ESP Fit Center 1590 is at -0.452333 -2.294784 4.568632 ESP Fit Center 1591 is at 0.561904 -2.294784 4.568632 ESP Fit Center 1592 is at 2.001093 -1.416429 4.142970 ESP Fit Center 1593 is at 1.692123 -0.364176 4.142970 ESP Fit Center 1594 is at -1.219774 -2.887349 4.142970 ESP Fit Center 1595 is at -0.222202 -3.342925 4.142970 ESP Fit Center 1596 is at 0.863311 -3.186852 4.142970 ESP Fit Center 1597 is at 1.692123 -2.468682 4.142970 ESP Fit Center 1598 is at 1.978610 0.507396 3.471956 ESP Fit Center 1599 is at -2.458812 -2.457595 3.471956 ESP Fit Center 1600 is at -1.869038 -3.340253 3.471956 ESP Fit Center 1601 is at 1.978610 -3.340253 3.471956 ESP Fit Center 1602 is at 2.568384 -2.457595 3.471956 ESP Fit Center 1603 is at -2.594482 -3.341234 2.609952 ESP Fit Center 1604 is at 0.054786 -4.137127 -1.243041 ESP Fit Center 1605 is at -0.558931 -0.506363 4.924145 ESP Fit Center 1606 is at 0.512583 -0.506363 4.711008 ESP Fit Center 1607 is at -0.023174 0.421595 4.711008 ESP Fit Center 1608 is at -1.094688 0.421595 4.711008 ESP Fit Center 1609 is at -1.630445 -0.506363 4.711008 ESP Fit Center 1610 is at -1.094688 -1.434321 4.711008 ESP Fit Center 1611 is at 1.155712 0.483587 4.104044 ESP Fit Center 1612 is at 0.431019 1.208280 4.104044 ESP Fit Center 1613 is at -2.538830 -0.506363 4.104044 ESP Fit Center 1614 is at -2.273574 -1.496312 4.104044 ESP Fit Center 1615 is at -3.089265 -1.044202 3.195659 ESP Fit Center 1616 is at -0.397259 -3.797520 3.915923 ESP Fit Center 1617 is at 0.674254 -3.797520 3.915923 ESP Fit Center 1618 is at -1.576145 -3.859512 3.308959 ESP Fit Center 1619 is at -0.851452 -4.584205 3.308959 ESP Fit Center 1620 is at 0.138497 -4.849461 3.308959 ESP Fit Center 1621 is at 1.128447 -4.584205 3.308959 ESP Fit Center 1622 is at 1.853140 -3.859512 3.308959 ESP Fit Center 1623 is at -1.954319 -4.390082 2.400574 ESP Fit Center 1624 is at -1.154934 -5.109851 2.400574 ESP Fit Center 1625 is at -0.131903 -5.442254 2.400574 ESP Fit Center 1626 is at 0.937882 -5.329815 2.400574 ESP Fit Center 1627 is at 1.869446 -4.791976 2.400574 ESP Fit Center 1628 is at 2.501714 -3.921734 2.400574 ESP Fit Center 1629 is at -2.242111 -4.343572 1.329060 ESP Fit Center 1630 is at -1.548880 -5.104010 1.329060 ESP Fit Center 1631 is at -0.627759 -5.562674 1.329060 ESP Fit Center 1632 is at 0.396849 -5.657618 1.329060 ESP Fit Center 1633 is at 1.386565 -5.376019 1.329060 ESP Fit Center 1634 is at 2.207722 -4.755910 1.329060 ESP Fit Center 1635 is at -1.954319 -4.390082 0.257547 ESP Fit Center 1636 is at -1.154934 -5.109851 0.257547 ESP Fit Center 1637 is at -0.131903 -5.442254 0.257547 ESP Fit Center 1638 is at 0.937882 -5.329815 0.257547 ESP Fit Center 1639 is at -0.851452 -4.584205 -0.650839 ESP Fit Center 1640 is at 0.138497 -4.849461 -0.650839 ESP Fit Center 1641 is at 2.692220 0.756818 3.172321 ESP Fit Center 1642 is at 2.692004 3.336589 2.240751 ESP Fit Center 1643 is at 4.221080 0.966965 3.329276 ESP Fit Center 1644 is at 5.247140 0.966965 3.148354 ESP Fit Center 1645 is at 4.734110 1.855560 3.148354 ESP Fit Center 1646 is at 3.708049 1.855560 3.148354 ESP Fit Center 1647 is at 3.195019 0.966965 3.148354 ESP Fit Center 1648 is at 3.946645 2.875700 2.627410 ESP Fit Center 1649 is at 2.633460 4.504012 1.482556 ESP Fit Center 1650 is at 1.645085 4.052636 1.482556 ESP Fit Center 1651 is at 2.636321 5.179120 0.684423 ESP Fit Center 1652 is at 1.608856 4.845277 0.684423 ESP Fit Center 1653 is at 0.806006 4.122388 0.684423 ESP Fit Center 1654 is at 2.099378 5.436917 -0.294633 ESP Fit Center 1655 is at 1.645085 1.137917 -3.113710 ESP Fit Center 1656 is at 2.633460 0.686542 -3.113710 ESP Fit Center 1657 is at 3.708965 0.841176 -3.113710 ESP Fit Center 1658 is at 1.881834 2.595277 -3.634655 ESP Fit Center 1659 is at 2.394864 1.706682 -3.634655 ESP Fit Center 1660 is at 6.397131 1.655846 2.792300 ESP Fit Center 1661 is at 5.884101 2.544441 2.792300 ESP Fit Center 1662 is at 6.993313 2.698398 2.271356 ESP Fit Center 1663 is at 6.172142 3.409947 2.271356 ESP Fit Center 1664 is at 5.096636 3.564581 2.271356 ESP Fit Center 1665 is at 6.687971 -0.988845 -0.547722 ESP Fit Center 1666 is at 7.969147 1.655846 -1.526777 ESP Fit Center 1667 is at 6.173921 -0.815071 -1.526777 ESP Fit Center 1668 is at 7.109523 -0.274900 -1.526777 ESP Fit Center 1669 is at 5.096636 -0.252888 -2.324911 ESP Fit Center 1670 is at 6.172142 -0.098254 -2.324911 ESP Fit Center 1671 is at 6.993313 0.613295 -2.324911 ESP Fit Center 1672 is at 3.779463 5.196027 1.129209 ESP Fit Center 1673 is at 4.856747 5.758209 0.331075 ESP Fit Center 1674 is at 3.782325 5.871136 0.331075 ESP Fit Center 1675 is at 2.754860 5.537292 0.331075 ESP Fit Center 1676 is at 5.370797 5.931983 -0.647980 ESP Fit Center 1677 is at 2.273460 5.644973 -0.647980 ESP Fit Center 1678 is at 5.676140 4.329844 -3.467058 ESP Fit Center 1679 is at 2.203647 3.830575 -3.467058 ESP Fit Center 1680 is at 3.779463 1.378557 -3.467058 ESP Fit Center 1681 is at 4.854968 1.533192 -3.467058 ESP Fit Center 1682 is at 5.079958 3.287292 -3.988002 ESP Fit Center 1683 is at 3.027837 3.287292 -3.988002 ESP Fit Center 1684 is at 3.540867 2.398698 -3.988002 ESP Fit Center 1685 is at 4.566928 2.398698 -3.988002 ESP Fit Center 1686 is at 4.053898 3.287292 -4.168925 ESP Fit Center 1687 is at 6.918693 3.862012 1.524797 ESP Fit Center 1688 is at 6.097522 4.573560 1.524797 ESP Fit Center 1689 is at 5.022016 4.728195 1.524797 ESP Fit Center 1690 is at 7.034903 4.750207 0.726664 ESP Fit Center 1691 is at 6.099301 5.290377 0.726664 ESP Fit Center 1692 is at 5.024878 5.403304 0.726664 ESP Fit Center 1693 is at 5.569051 5.761280 -0.252392 ESP Fit Center 1694 is at 7.669912 1.762727 -2.273336 ESP Fit Center 1695 is at 5.022016 0.910725 -3.071469 ESP Fit Center 1696 is at 6.097522 1.065359 -3.071469 ESP Fit Center 1697 is at 6.918693 1.776908 -3.071469 ESP Fit Center 1698 is at 6.322511 2.819460 -3.592414 ESP Fit Center 1699 is at 5.809481 3.708054 -3.592414 ESP Fit Center 1700 is at 5.809481 1.930865 -3.592414 ESP Fit Center 1701 is at 0.240874 -3.105635 -2.730007 ESP Fit Center 1702 is at 0.948991 -0.785739 -3.395957 ESP Fit Center 1703 is at 0.428331 -1.687550 -3.395957 ESP Fit Center 1704 is at -3.049016 2.962641 4.928121 ESP Fit Center 1705 is at -2.528356 3.864451 4.690446 ESP Fit Center 1706 is at -3.569677 3.864451 4.690446 ESP Fit Center 1707 is at -4.090337 2.962641 4.690446 ESP Fit Center 1708 is at -3.569677 2.060830 4.690446 ESP Fit Center 1709 is at -3.316055 4.819937 4.024496 ESP Fit Center 1710 is at -4.277794 4.380726 4.024496 ESP Fit Center 1711 is at -4.849405 3.491283 4.024496 ESP Fit Center 1712 is at -4.849405 2.433999 4.024496 ESP Fit Center 1713 is at -4.277794 1.544556 4.024496 ESP Fit Center 1714 is at -3.569677 5.243804 3.062171 ESP Fit Center 1715 is at -4.507875 4.791991 3.062171 ESP Fit Center 1716 is at -5.157128 3.977854 3.062171 ESP Fit Center 1717 is at -5.388843 2.962641 3.062171 ESP Fit Center 1718 is at -5.157128 1.947428 3.062171 ESP Fit Center 1719 is at -4.507875 4.791991 1.994070 ESP Fit Center 1720 is at -5.157128 3.977854 1.994070 ESP Fit Center 1721 is at -5.388843 2.962641 1.994070 ESP Fit Center 1722 is at -0.670538 0.433518 -2.910566 ESP Fit Center 1723 is at -0.968409 1.447974 -2.910566 ESP Fit Center 1724 is at -1.767451 2.140348 -2.910566 ESP Fit Center 1725 is at -1.505613 0.433518 -3.576516 ESP Fit Center 1726 is at -2.026273 1.335329 -3.576516 ESP Fit Center 1727 is at -3.067594 1.335329 -3.576516 ESP Fit Center 1728 is at -3.588255 0.433518 -3.576516 ESP Fit Center 1729 is at -3.067594 -0.468292 -3.576516 ESP Fit Center 1730 is at -2.026273 -0.468292 -3.576516 ESP Fit Center 1731 is at -2.546934 0.433518 -3.814190 ESP Fit Center 1732 is at -3.468072 -2.025269 2.534185 ESP Fit Center 1733 is at -2.947412 -2.927079 2.534185 ESP Fit Center 1734 is at -4.227140 -2.553911 1.868236 ESP Fit Center 1735 is at -3.655529 -3.443354 1.868236 ESP Fit Center 1736 is at -2.693790 -3.882566 1.868236 ESP Fit Center 1737 is at -3.885610 -3.854619 0.905910 ESP Fit Center 1738 is at -2.947412 -4.306432 0.905910 ESP Fit Center 1739 is at -2.947412 -4.306432 -0.162190 ESP Fit Center 1740 is at -2.740487 -4.283123 -1.890529 ESP Fit Center 1741 is at -1.699166 -4.283123 -1.890529 ESP Fit Center 1742 is at -0.760968 -3.831310 -1.890529 ESP Fit Center 1743 is at -3.448604 -3.420045 -2.852854 ESP Fit Center 1744 is at -2.486865 -3.859257 -2.852854 ESP Fit Center 1745 is at -1.440343 -3.708789 -2.852854 ESP Fit Center 1746 is at -0.641302 -3.016416 -2.852854 ESP Fit Center 1747 is at -1.178505 -2.001960 -3.518804 ESP Fit Center 1748 is at -1.699166 -1.100150 -3.518804 ESP Fit Center 1749 is at -2.740487 -1.100150 -3.518804 ESP Fit Center 1750 is at -3.261147 -2.001960 -3.518804 ESP Fit Center 1751 is at -2.740487 -2.903770 -3.518804 ESP Fit Center 1752 is at -1.699166 -2.903770 -3.518804 ESP Fit Center 1753 is at -2.219826 -2.001960 -3.756478 ESP Fit Center 1754 is at -7.279110 3.287236 0.127924 ESP Fit Center 1755 is at -8.240849 2.848024 0.127924 ESP Fit Center 1756 is at -6.491410 3.711102 -0.834401 ESP Fit Center 1757 is at -7.532731 3.711102 -0.834401 ESP Fit Center 1758 is at -8.470929 3.259290 -0.834401 ESP Fit Center 1759 is at -9.120182 2.445152 -0.834401 ESP Fit Center 1760 is at -6.491410 3.711102 -1.902502 ESP Fit Center 1761 is at -7.532731 3.711102 -1.902502 ESP Fit Center 1762 is at -8.470929 3.259290 -1.902502 ESP Fit Center 1763 is at -9.120182 2.445152 -1.902502 ESP Fit Center 1764 is at -9.351898 1.429939 -1.902502 ESP Fit Center 1765 is at -6.232588 3.136769 -2.864827 ESP Fit Center 1766 is at -7.279110 3.287236 -2.864827 ESP Fit Center 1767 is at -8.240849 2.848024 -2.864827 ESP Fit Center 1768 is at -8.812459 1.958581 -2.864827 ESP Fit Center 1769 is at -6.491410 2.331750 -3.530777 ESP Fit Center 1770 is at -7.532731 2.331750 -3.530777 ESP Fit Center 1771 is at -8.287382 -2.058926 -1.395553 ESP Fit Center 1772 is at -8.936635 -1.244788 -2.463653 ESP Fit Center 1773 is at -8.287382 -2.058926 -2.463653 ESP Fit Center 1774 is at -7.349185 -2.510738 -2.463653 ESP Fit Center 1775 is at -8.628913 0.299067 -3.425979 ESP Fit Center 1776 is at -8.628913 -0.758217 -3.425979 ESP Fit Center 1777 is at -8.057302 -1.647660 -3.425979 ESP Fit Center 1778 is at -7.095563 -2.086872 -3.425979 ESP Fit Center 1779 is at -6.049041 -1.936405 -3.425979 ESP Fit Center 1780 is at -5.787203 -0.229575 -4.091928 ESP Fit Center 1781 is at -7.349185 0.672235 -4.091928 ESP Fit Center 1782 is at -7.869845 -0.229575 -4.091928 ESP Fit Center 1783 is at -7.349185 -1.131386 -4.091928 ESP Fit Center 1784 is at -6.307864 -1.131386 -4.091928 ESP Fit Center 1785 is at -6.828524 -0.229575 -4.329603 ESP Fit Center 1786 is at 0.581571 -2.919173 -3.114078 ESP Fit Center 1787 is at 4.499922 -1.904717 -4.076403 ESP Fit Center 1788 is at 3.700881 -1.212344 -4.076403 ESP Fit Center 1789 is at 2.654359 -1.061876 -4.076403 ESP Fit Center 1790 is at 1.692620 -1.501088 -4.076403 ESP Fit Center 1791 is at 1.121009 -2.390531 -4.076403 ESP Fit Center 1792 is at 1.121009 -3.447815 -4.076403 ESP Fit Center 1793 is at 1.692620 -4.337258 -4.076403 ESP Fit Center 1794 is at 3.962719 -2.919173 -4.742353 ESP Fit Center 1795 is at 3.442058 -2.017363 -4.742353 ESP Fit Center 1796 is at 2.400737 -2.017363 -4.742353 ESP Fit Center 1797 is at 1.880077 -2.919173 -4.742353 ESP Fit Center 1798 is at 2.400737 -3.820983 -4.742353 ESP Fit Center 1799 is at 3.442058 -3.820983 -4.742353 ESP Fit Center 1800 is at 2.921398 -2.919173 -4.980028 ESP Fit Center 1801 is at -0.308197 2.379961 -1.903820 ESP Fit Center 1802 is at -0.120740 0.961876 -2.569769 ESP Fit Center 1803 is at 0.920581 0.961876 -2.807444 ESP Fit Center 1804 is at 4.313130 0.053372 3.284232 ESP Fit Center 1805 is at 5.354451 0.053372 3.046558 ESP Fit Center 1806 is at 4.833790 -0.848439 3.046558 ESP Fit Center 1807 is at 5.891654 -0.961085 2.380608 ESP Fit Center 1808 is at 6.421241 -0.961841 1.418283 ESP Fit Center 1809 is at 0.719531 4.385612 0.363668 ESP Fit Center 1810 is at 1.427648 5.248690 -0.598657 ESP Fit Center 1811 is at 0.489450 4.796878 -0.598657 ESP Fit Center 1812 is at -0.159803 3.982740 -0.598657 ESP Fit Center 1813 is at 1.427648 5.248690 -1.666757 ESP Fit Center 1814 is at 0.489450 4.796878 -1.666757 ESP Fit Center 1815 is at -0.159803 3.982740 -1.666757 ESP Fit Center 1816 is at -0.391518 2.967527 -1.666757 ESP Fit Center 1817 is at 1.681270 4.824824 -2.629083 ESP Fit Center 1818 is at 0.719531 4.385612 -2.629083 ESP Fit Center 1819 is at 0.147920 3.496169 -2.629083 ESP Fit Center 1820 is at 0.147920 2.438885 -2.629083 ESP Fit Center 1821 is at 1.427648 3.869338 -3.295033 ESP Fit Center 1822 is at 0.906988 2.967527 -3.295033 ESP Fit Center 1823 is at 7.370826 1.273105 2.441539 ESP Fit Center 1824 is at 6.850165 0.371295 2.441539 ESP Fit Center 1825 is at 8.205900 1.273105 1.775589 ESP Fit Center 1826 is at 7.908029 2.287561 1.775589 ESP Fit Center 1827 is at 7.108987 -0.433724 1.775589 ESP Fit Center 1828 is at 7.908029 0.258649 1.775589 ESP Fit Center 1829 is at 8.669332 1.273105 0.813264 ESP Fit Center 1830 is at 8.437616 2.288318 0.813264 ESP Fit Center 1831 is at 6.850165 -1.008058 0.813264 ESP Fit Center 1832 is at 7.788363 -0.556245 0.813264 ESP Fit Center 1833 is at 8.437616 0.257892 0.813264 ESP Fit Center 1834 is at 8.669332 1.273105 -0.254837 ESP Fit Center 1835 is at 8.437616 2.288318 -0.254837 ESP Fit Center 1836 is at 6.850165 -1.008058 -0.254837 ESP Fit Center 1837 is at 7.788363 -0.556245 -0.254837 ESP Fit Center 1838 is at 8.437616 0.257892 -0.254837 ESP Fit Center 1839 is at 8.205900 1.273105 -1.217162 ESP Fit Center 1840 is at 7.908029 0.258649 -1.217162 ESP Fit Center 1841 is at 5.434361 6.016449 -1.221134 ESP Fit Center 1842 is at 4.496164 6.468262 -1.221134 ESP Fit Center 1843 is at 3.454843 6.468262 -1.221134 ESP Fit Center 1844 is at 2.516645 6.016449 -1.221134 ESP Fit Center 1845 is at 5.434361 6.016449 -2.289234 ESP Fit Center 1846 is at 4.496164 6.468262 -2.289234 ESP Fit Center 1847 is at 3.454843 6.468262 -2.289234 ESP Fit Center 1848 is at 2.516645 6.016449 -2.289234 ESP Fit Center 1849 is at 1.867392 5.202312 -2.289234 ESP Fit Center 1850 is at 5.554028 5.201555 -3.251560 ESP Fit Center 1851 is at 4.754986 5.893928 -3.251560 ESP Fit Center 1852 is at 3.708464 6.044395 -3.251560 ESP Fit Center 1853 is at 2.746725 5.605184 -3.251560 ESP Fit Center 1854 is at 2.175115 4.715741 -3.251560 ESP Fit Center 1855 is at 5.016824 4.187099 -3.917509 ESP Fit Center 1856 is at 4.496164 5.088909 -3.917509 ESP Fit Center 1857 is at 3.454843 5.088909 -3.917509 ESP Fit Center 1858 is at 2.934182 4.187099 -3.917509 ESP Fit Center 1859 is at 3.975503 4.187099 -4.155184 ESP Fit Center 1860 is at 8.068298 3.350051 0.448227 ESP Fit Center 1861 is at 7.770426 4.364507 0.448227 ESP Fit Center 1862 is at 6.971385 5.056881 0.448227 ESP Fit Center 1863 is at 8.531729 3.350051 -0.514098 ESP Fit Center 1864 is at 8.300013 4.365264 -0.514098 ESP Fit Center 1865 is at 7.650760 5.179402 -0.514098 ESP Fit Center 1866 is at 6.712562 5.631214 -0.514098 ESP Fit Center 1867 is at 8.531729 3.350051 -1.582199 ESP Fit Center 1868 is at 8.300013 4.365264 -1.582199 ESP Fit Center 1869 is at 7.650760 5.179402 -1.582199 ESP Fit Center 1870 is at 6.712562 5.631214 -1.582199 ESP Fit Center 1871 is at 8.300013 2.334839 -1.582199 ESP Fit Center 1872 is at 8.068298 3.350051 -2.544524 ESP Fit Center 1873 is at 7.770426 4.364507 -2.544524 ESP Fit Center 1874 is at 6.971385 5.056881 -2.544524 ESP Fit Center 1875 is at 7.770426 2.335595 -2.544524 ESP Fit Center 1876 is at 7.233223 3.350051 -3.210474 ESP Fit Center 1877 is at 6.712562 4.251862 -3.210474 ESP Fit Center 1878 is at 1.302588 1.224659 3.662784 ESP Fit Center 1879 is at 2.343909 1.224659 3.425110 ESP Fit Center 1880 is at 1.823248 2.126469 3.425110 ESP Fit Center 1881 is at 0.781927 2.126469 3.425110 ESP Fit Center 1882 is at 2.082071 2.931488 2.759160 ESP Fit Center 1883 is at 1.035549 3.081956 2.759160 ESP Fit Center 1884 is at 0.781927 3.505822 1.796835 ESP Fit Center 1885 is at 3.413578 -0.981603 3.586762 ESP Fit Center 1886 is at 2.892918 -0.079792 3.586762 ESP Fit Center 1887 is at 2.892918 -1.883413 3.586762 ESP Fit Center 1888 is at -7.043883 0.093104 2.180238 ESP Fit Center 1889 is at -6.002562 0.093104 1.942563 ESP Fit Center 1890 is at -6.523223 0.994914 1.942563 ESP Fit Center 1891 is at -7.564544 0.994914 1.942563 ESP Fit Center 1892 is at -8.085204 0.093104 1.942563 ESP Fit Center 1893 is at -7.564544 -0.808707 1.942563 ESP Fit Center 1894 is at -6.523223 -0.808707 1.942563 ESP Fit Center 1895 is at -8.272661 1.511189 1.276613 ESP Fit Center 1896 is at -8.844272 0.621745 1.276613 ESP Fit Center 1897 is at -8.844272 -0.435538 1.276613 ESP Fit Center 1898 is at -8.272661 -1.324982 1.276613 ESP Fit Center 1899 is at -7.310922 -1.764193 1.276613 ESP Fit Center 1900 is at -9.151995 1.108316 0.314288 ESP Fit Center 1901 is at -9.383710 0.093104 0.314288 ESP Fit Center 1902 is at -9.151995 -0.922109 0.314288 ESP Fit Center 1903 is at -8.502742 -1.736247 0.314288 ESP Fit Center 1904 is at -7.564544 -2.188059 0.314288 ESP Fit Center 1905 is at -0.115057 4.592334 3.100493 ESP Fit Center 1906 is at -0.914099 5.284707 3.100493 ESP Fit Center 1907 is at -1.960621 5.435174 3.100493 ESP Fit Center 1908 is at 0.646245 3.577878 2.138168 ESP Fit Center 1909 is at 0.414530 4.593091 2.138168 ESP Fit Center 1910 is at -0.234723 5.407228 2.138168 ESP Fit Center 1911 is at -1.172921 5.859040 2.138168 ESP Fit Center 1912 is at -2.214242 5.859040 2.138168 ESP Fit Center 1913 is at 0.646245 3.577878 1.070067 ESP Fit Center 1914 is at 0.414530 4.593091 1.070067 ESP Fit Center 1915 is at -0.234723 5.407228 1.070067 ESP Fit Center 1916 is at -1.172921 5.859040 1.070067 ESP Fit Center 1917 is at -2.214242 5.859040 1.070067 ESP Fit Center 1918 is at -3.152440 5.407228 1.070067 ESP Fit Center 1919 is at -0.115057 4.592334 0.107742 ESP Fit Center 1920 is at -0.914099 5.284707 0.107742 ESP Fit Center 1921 is at -1.960621 5.435174 0.107742 ESP Fit Center 1922 is at -1.549365 2.030338 4.861778 ESP Fit Center 1923 is at -0.508044 2.030338 4.624103 ESP Fit Center 1924 is at -2.070026 1.128528 4.624103 ESP Fit Center 1925 is at -1.028705 1.128528 4.624103 ESP Fit Center 1926 is at 0.327030 2.030338 3.958153 ESP Fit Center 1927 is at 0.029159 3.044794 3.958153 ESP Fit Center 1928 is at 0.558746 3.045551 2.995828 ESP Fit Center 1929 is at 2.084979 -5.099667 0.748333 ESP Fit Center 1930 is at 1.376862 -5.615942 0.082383 ESP Fit Center 1931 is at 2.338600 -6.055154 0.082383 ESP Fit Center 1932 is at 3.385122 -5.904686 0.082383 ESP Fit Center 1933 is at 0.497528 -5.213070 -0.879943 ESP Fit Center 1934 is at 1.146781 -6.027207 -0.879943 ESP Fit Center 1935 is at 2.084979 -6.479020 -0.879943 ESP Fit Center 1936 is at 3.126300 -6.479020 -0.879943 ESP Fit Center 1937 is at 0.265812 -4.197857 -1.948043 ESP Fit Center 1938 is at 0.497528 -5.213070 -1.948043 ESP Fit Center 1939 is at 1.146781 -6.027207 -1.948043 ESP Fit Center 1940 is at 2.084979 -6.479020 -1.948043 ESP Fit Center 1941 is at 3.126300 -6.479020 -1.948043 ESP Fit Center 1942 is at 0.805251 -4.726499 -2.910368 ESP Fit Center 1943 is at 1.376862 -5.615942 -2.910368 ESP Fit Center 1944 is at 2.338600 -6.055154 -2.910368 ESP Fit Center 1945 is at 5.047712 -5.429090 -0.259563 ESP Fit Center 1946 is at 5.846753 -4.736716 -0.259563 ESP Fit Center 1947 is at 6.608056 -3.722260 -1.221888 ESP Fit Center 1948 is at 6.376340 -2.707048 -1.221888 ESP Fit Center 1949 is at 4.788890 -6.003423 -1.221888 ESP Fit Center 1950 is at 5.727087 -5.551611 -1.221888 ESP Fit Center 1951 is at 6.376340 -4.737473 -1.221888 ESP Fit Center 1952 is at 6.608056 -3.722260 -2.289989 ESP Fit Center 1953 is at 6.376340 -2.707048 -2.289989 ESP Fit Center 1954 is at 4.788890 -6.003423 -2.289989 ESP Fit Center 1955 is at 5.727087 -5.551611 -2.289989 ESP Fit Center 1956 is at 6.376340 -4.737473 -2.289989 ESP Fit Center 1957 is at 6.144625 -3.722260 -3.252314 ESP Fit Center 1958 is at 5.846753 -2.707804 -3.252314 ESP Fit Center 1959 is at 5.047712 -5.429090 -3.252314 ESP Fit Center 1960 is at 5.846753 -4.736716 -3.252314 ESP Fit Center 1961 is at 5.309550 -3.722260 -3.918264 ESP Fit Center 1962 is at 4.788890 -4.624071 -3.918264 Entering OneElI... OneElI was handed117835682 working-precision words. Calculate electrostatic properties NBasis = 440 MinDer = 0 MaxDer = 0 NGrid = 1962 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 117448624 working-precision words and 3915 shell-pairs 1913 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00153 RRMS= 0.01620: Charge= -1.00000 Dipole= 0.1833 6.6230 -5.3436 Tot= 8.5118 1 1 C -0.631712 2 C 0.935593 3 O -0.724796 4 N -0.783541 5 C 0.197939 6 C 0.680914 7 O -0.612113 8 C -0.035188 9 O -0.416069 10 H 0.446876 11 N -0.585063 12 C -0.207445 13 H 0.397468 14 C -0.572725 15 C 0.948676 16 O -0.676307 17 N -0.822974 18 C 0.166853 19 P 1.115596 20 O -0.843090 21 O -0.787218 22 C -0.403697 23 C 0.374693 24 C -0.314247 25 C -0.324037 26 C -0.073696 27 C -0.083212 28 C -0.231891 29 H 0.358194 30 H 0.147282 31 H 0.015075 32 H 0.119388 33 H 0.060772 34 H 0.103026 35 H 0.107957 36 H 0.136830 37 H 0.137166 38 H 0.197407 39 H 0.151261 40 H 0.117732 41 H 0.116437 42 H 0.131270 43 H 0.102201 44 H 0.100741 45 H 0.112469 46 H 0.157898 47 H 0.194946 48 H 0.160991 49 H 0.135368 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.824142 2 Atom -14.707686 3 Atom -22.448874 4 Atom -18.426760 5 Atom -14.781664 6 Atom -14.715613 7 Atom -22.451802 8 Atom -14.780507 9 Atom -22.429557 10 Atom -1.128825 11 Atom -18.419353 12 Atom -14.780224 13 Atom -1.118093 14 Atom -14.822345 15 Atom -14.718653 16 Atom -22.464575 17 Atom -18.430069 18 Atom -14.813616 19 Atom -54.181726 20 Atom -22.520818 21 Atom -22.536183 22 Atom -14.835926 23 Atom -14.817631 24 Atom -14.833449 25 Atom -14.825693 26 Atom -14.821007 27 Atom -14.817463 28 Atom -14.819763 29 Atom -1.133739 30 Atom -1.189695 31 Atom -1.206418 32 Atom -1.229745 33 Atom -1.229927 34 Atom -1.189747 35 Atom -1.202840 36 Atom -1.192794 37 Atom -1.231900 38 Atom -1.213167 39 Atom -1.199970 40 Atom -1.197297 41 Atom -1.191047 42 Atom -1.190973 43 Atom -1.229349 44 Atom -1.225661 45 Atom -1.204427 46 Atom -1.196708 47 Atom -1.203551 48 Atom -1.190633 49 Atom -1.200210 50 Fit -0.079153 51 Fit -0.075198 52 Fit -0.086720 53 Fit -0.078418 54 Fit -0.087711 55 Fit -0.087663 56 Fit -0.099348 57 Fit -0.076589 58 Fit -0.085623 59 Fit -0.091285 60 Fit -0.092363 61 Fit -0.097699 62 Fit -0.116849 63 Fit -0.110864 64 Fit -0.098610 65 Fit -0.107350 66 Fit -0.120768 67 Fit -0.126598 68 Fit -0.123122 69 Fit -0.111635 70 Fit -0.114777 71 Fit -0.123028 72 Fit -0.127348 73 Fit -0.124576 74 Fit -0.112849 75 Fit -0.122194 76 Fit -0.125339 77 Fit -0.120473 78 Fit -0.120432 79 Fit -0.103244 80 Fit -0.094138 81 Fit -0.109419 82 Fit -0.112105 83 Fit -0.104540 84 Fit -0.099122 85 Fit -0.108806 86 Fit -0.092657 87 Fit -0.085459 88 Fit -0.125527 89 Fit -0.125153 90 Fit -0.136164 91 Fit -0.137077 92 Fit -0.123324 93 Fit -0.134622 94 Fit -0.140211 95 Fit -0.144542 96 Fit -0.133248 97 Fit -0.136875 98 Fit -0.141154 99 Fit -0.142370 100 Fit -0.130473 101 Fit -0.133996 102 Fit -0.135017 103 Fit -0.100150 104 Fit -0.114552 105 Fit -0.125608 106 Fit -0.122637 107 Fit -0.111287 108 Fit -0.124163 109 Fit -0.150381 110 Fit -0.124755 111 Fit -0.116751 112 Fit -0.107591 113 Fit -0.107654 114 Fit -0.121849 115 Fit -0.115197 116 Fit -0.098292 117 Fit -0.087401 118 Fit -0.090969 119 Fit -0.092018 120 Fit -0.079751 121 Fit -0.092207 122 Fit -0.054412 123 Fit -0.058324 124 Fit -0.068515 125 Fit -0.074044 126 Fit -0.082319 127 Fit -0.078637 128 Fit -0.069184 129 Fit -0.089857 130 Fit -0.091171 131 Fit -0.077629 132 Fit -0.074306 133 Fit -0.068918 134 Fit -0.067599 135 Fit -0.145127 136 Fit -0.123590 137 Fit -0.098033 138 Fit -0.110893 139 Fit -0.149281 140 Fit -0.143946 141 Fit -0.139367 142 Fit -0.150572 143 Fit -0.155203 144 Fit -0.148462 145 Fit -0.139996 146 Fit -0.133422 147 Fit -0.158041 148 Fit -0.147720 149 Fit -0.145322 150 Fit -0.143656 151 Fit -0.136743 152 Fit -0.132666 153 Fit -0.129068 154 Fit -0.136459 155 Fit -0.138690 156 Fit -0.127339 157 Fit -0.127328 158 Fit -0.118797 159 Fit -0.103488 160 Fit -0.145101 161 Fit -0.184519 162 Fit -0.170639 163 Fit -0.170028 164 Fit -0.157324 165 Fit -0.122504 166 Fit -0.146739 167 Fit -0.172251 168 Fit -0.170043 169 Fit -0.163306 170 Fit -0.157116 171 Fit -0.166593 172 Fit -0.180460 173 Fit -0.180031 174 Fit -0.155222 175 Fit -0.149072 176 Fit -0.134013 177 Fit -0.153401 178 Fit -0.172401 179 Fit -0.145502 180 Fit -0.188942 181 Fit -0.179708 182 Fit -0.192317 183 Fit -0.188365 184 Fit -0.186303 185 Fit -0.173962 186 Fit -0.184574 187 Fit -0.182867 188 Fit -0.182226 189 Fit -0.184090 190 Fit -0.176746 191 Fit -0.179396 192 Fit -0.177525 193 Fit -0.177784 194 Fit -0.178989 195 Fit -0.171476 196 Fit -0.174742 197 Fit -0.171328 198 Fit -0.162910 199 Fit -0.166698 200 Fit -0.159822 201 Fit -0.097408 202 Fit -0.088239 203 Fit -0.101641 204 Fit -0.111010 205 Fit -0.111916 206 Fit -0.120092 207 Fit -0.099445 208 Fit -0.093275 209 Fit -0.104360 210 Fit -0.106879 211 Fit -0.099907 212 Fit -0.114131 213 Fit -0.120979 214 Fit -0.125983 215 Fit -0.117532 216 Fit -0.119737 217 Fit -0.111082 218 Fit -0.101460 219 Fit -0.093946 220 Fit -0.087642 221 Fit -0.095294 222 Fit -0.098220 223 Fit -0.108991 224 Fit -0.092414 225 Fit -0.097155 226 Fit -0.092262 227 Fit -0.107846 228 Fit -0.114370 229 Fit -0.097861 230 Fit -0.116074 231 Fit -0.101447 232 Fit -0.113800 233 Fit -0.103464 234 Fit -0.103980 235 Fit -0.083072 236 Fit -0.083378 237 Fit -0.088707 238 Fit -0.079595 239 Fit -0.080170 240 Fit -0.098119 241 Fit -0.097176 242 Fit -0.080111 243 Fit -0.092446 244 Fit -0.106395 245 Fit -0.065109 246 Fit -0.077506 247 Fit -0.090452 248 Fit -0.067453 249 Fit -0.079060 250 Fit -0.107815 251 Fit -0.093376 252 Fit -0.087802 253 Fit -0.131978 254 Fit -0.101803 255 Fit -0.085960 256 Fit -0.082975 257 Fit -0.077996 258 Fit -0.069234 259 Fit -0.063132 260 Fit -0.069807 261 Fit -0.067041 262 Fit -0.061910 263 Fit -0.069807 264 Fit -0.083004 265 Fit -0.069071 266 Fit -0.064316 267 Fit -0.063359 268 Fit -0.068673 269 Fit -0.080748 270 Fit -0.077338 271 Fit -0.075193 272 Fit -0.073877 273 Fit -0.097656 274 Fit -0.100400 275 Fit -0.091103 276 Fit -0.109111 277 Fit -0.080745 278 Fit -0.082288 279 Fit -0.082229 280 Fit -0.073024 281 Fit -0.076500 282 Fit -0.074910 283 Fit -0.133097 284 Fit -0.111578 285 Fit -0.116598 286 Fit -0.145534 287 Fit -0.129840 288 Fit -0.118879 289 Fit -0.139334 290 Fit -0.123452 291 Fit -0.124284 292 Fit -0.117746 293 Fit -0.114847 294 Fit -0.101909 295 Fit -0.095956 296 Fit -0.101547 297 Fit -0.087340 298 Fit -0.081545 299 Fit -0.080796 300 Fit -0.089040 301 Fit -0.084010 302 Fit -0.080082 303 Fit -0.065421 304 Fit -0.060072 305 Fit -0.059853 306 Fit -0.053021 307 Fit -0.052541 308 Fit -0.062384 309 Fit -0.057215 310 Fit -0.050439 311 Fit -0.050176 312 Fit -0.054271 313 Fit -0.059671 314 Fit -0.053498 315 Fit -0.063075 316 Fit -0.064340 317 Fit -0.082252 318 Fit -0.056938 319 Fit -0.059554 320 Fit -0.070726 321 Fit -0.094154 322 Fit -0.078620 323 Fit -0.069649 324 Fit -0.059873 325 Fit -0.060658 326 Fit -0.073852 327 Fit -0.064972 328 Fit -0.075238 329 Fit -0.076131 330 Fit -0.067678 331 Fit -0.062830 332 Fit -0.070044 333 Fit -0.065118 334 Fit -0.064666 335 Fit -0.061745 336 Fit -0.063207 337 Fit -0.064135 338 Fit -0.060674 339 Fit -0.091984 340 Fit -0.103202 341 Fit -0.084434 342 Fit -0.097734 343 Fit -0.087784 344 Fit -0.106437 345 Fit -0.097345 346 Fit -0.090549 347 Fit -0.095209 348 Fit -0.090420 349 Fit -0.109090 350 Fit -0.083464 351 Fit -0.111857 352 Fit -0.123046 353 Fit -0.084294 354 Fit -0.073249 355 Fit -0.076727 356 Fit -0.064518 357 Fit -0.066423 358 Fit -0.071921 359 Fit -0.078435 360 Fit -0.067081 361 Fit -0.068625 362 Fit -0.078746 363 Fit -0.077791 364 Fit -0.079820 365 Fit -0.065867 366 Fit -0.078479 367 Fit -0.075403 368 Fit -0.058772 369 Fit -0.062699 370 Fit -0.082183 371 Fit -0.065562 372 Fit -0.059896 373 Fit -0.059347 374 Fit -0.086766 375 Fit -0.068079 376 Fit -0.070743 377 Fit -0.086908 378 Fit -0.061381 379 Fit -0.059839 380 Fit -0.062949 381 Fit -0.068447 382 Fit -0.053468 383 Fit -0.051371 384 Fit -0.054302 385 Fit -0.060786 386 Fit -0.062860 387 Fit -0.052674 388 Fit -0.057428 389 Fit -0.073895 390 Fit -0.063130 391 Fit -0.065274 392 Fit -0.071834 393 Fit -0.054178 394 Fit -0.053196 395 Fit -0.060110 396 Fit -0.059452 397 Fit -0.052070 398 Fit -0.048940 399 Fit -0.052897 400 Fit -0.063746 401 Fit -0.057122 402 Fit -0.054551 403 Fit -0.068226 404 Fit -0.112503 405 Fit -0.099805 406 Fit -0.093913 407 Fit -0.108907 408 Fit -0.118558 409 Fit -0.091120 410 Fit -0.091636 411 Fit -0.091649 412 Fit -0.103968 413 Fit -0.110886 414 Fit -0.105874 415 Fit -0.100571 416 Fit -0.123649 417 Fit -0.150960 418 Fit -0.072470 419 Fit -0.087206 420 Fit -0.073854 421 Fit -0.063091 422 Fit -0.066809 423 Fit -0.086090 424 Fit -0.062820 425 Fit -0.058456 426 Fit -0.061443 427 Fit -0.075727 428 Fit -0.107050 429 Fit -0.061843 430 Fit -0.078429 431 Fit -0.070392 432 Fit -0.080848 433 Fit -0.069578 434 Fit -0.066628 435 Fit -0.072737 436 Fit -0.080317 437 Fit -0.070957 438 Fit -0.070584 439 Fit -0.082758 440 Fit -0.082788 441 Fit -0.083959 442 Fit -0.088544 443 Fit -0.095432 444 Fit -0.080356 445 Fit -0.094032 446 Fit -0.117542 447 Fit -0.103049 448 Fit -0.084879 449 Fit -0.110775 450 Fit -0.111443 451 Fit -0.096158 452 Fit -0.110965 453 Fit -0.100912 454 Fit -0.083717 455 Fit -0.078895 456 Fit -0.082438 457 Fit -0.081280 458 Fit -0.072567 459 Fit -0.070682 460 Fit -0.071666 461 Fit -0.069610 462 Fit -0.123158 463 Fit -0.099986 464 Fit -0.084888 465 Fit -0.102440 466 Fit -0.078028 467 Fit -0.076340 468 Fit -0.068716 469 Fit -0.078214 470 Fit -0.068108 471 Fit -0.064702 472 Fit -0.065404 473 Fit -0.065011 474 Fit -0.078667 475 Fit -0.074414 476 Fit -0.086049 477 Fit -0.077995 478 Fit -0.071428 479 Fit -0.088477 480 Fit -0.091094 481 Fit -0.088173 482 Fit -0.084086 483 Fit -0.086304 484 Fit -0.095690 485 Fit -0.099322 486 Fit -0.095464 487 Fit -0.088818 488 Fit -0.107605 489 Fit -0.108072 490 Fit -0.102735 491 Fit -0.092552 492 Fit -0.103999 493 Fit -0.109628 494 Fit -0.112308 495 Fit -0.110212 496 Fit -0.102875 497 Fit -0.107444 498 Fit -0.111215 499 Fit -0.112675 500 Fit -0.109774 501 Fit -0.100354 502 Fit -0.109675 503 Fit -0.111453 504 Fit -0.107404 505 Fit -0.107595 506 Fit -0.098584 507 Fit -0.103520 508 Fit -0.111376 509 Fit -0.098566 510 Fit -0.089328 511 Fit -0.084711 512 Fit -0.117504 513 Fit -0.114325 514 Fit -0.123605 515 Fit -0.126109 516 Fit -0.110263 517 Fit -0.120614 518 Fit -0.127107 519 Fit -0.131708 520 Fit -0.114301 521 Fit -0.120872 522 Fit -0.125510 523 Fit -0.130577 524 Fit -0.111900 525 Fit -0.118754 526 Fit -0.122610 527 Fit -0.126154 528 Fit -0.124964 529 Fit -0.113881 530 Fit -0.118345 531 Fit -0.118892 532 Fit -0.110881 533 Fit -0.109127 534 Fit -0.101179 535 Fit -0.107384 536 Fit -0.103870 537 Fit -0.096369 538 Fit -0.098013 539 Fit -0.109998 540 Fit -0.095704 541 Fit -0.085271 542 Fit -0.073405 543 Fit -0.086189 544 Fit -0.086088 545 Fit -0.077190 546 Fit -0.086946 547 Fit -0.084680 548 Fit -0.067522 549 Fit -0.062237 550 Fit -0.056753 551 Fit -0.106495 552 Fit -0.055235 553 Fit -0.072460 554 Fit -0.062558 555 Fit -0.074778 556 Fit -0.078010 557 Fit -0.090595 558 Fit -0.098038 559 Fit -0.087477 560 Fit -0.079594 561 Fit -0.071189 562 Fit -0.074438 563 Fit -0.068092 564 Fit -0.066691 565 Fit -0.065549 566 Fit -0.091784 567 Fit -0.103764 568 Fit -0.136124 569 Fit -0.130602 570 Fit -0.127119 571 Fit -0.143486 572 Fit -0.135257 573 Fit -0.126340 574 Fit -0.121112 575 Fit -0.158145 576 Fit -0.140452 577 Fit -0.132924 578 Fit -0.129486 579 Fit -0.123249 580 Fit -0.119339 581 Fit -0.128034 582 Fit -0.125652 583 Fit -0.125869 584 Fit -0.125246 585 Fit -0.119012 586 Fit -0.118420 587 Fit -0.114903 588 Fit -0.118308 589 Fit -0.109273 590 Fit -0.112864 591 Fit -0.107775 592 Fit -0.102734 593 Fit -0.092933 594 Fit -0.143601 595 Fit -0.166048 596 Fit -0.155651 597 Fit -0.124620 598 Fit -0.127351 599 Fit -0.169021 600 Fit -0.145416 601 Fit -0.144608 602 Fit -0.155619 603 Fit -0.129550 604 Fit -0.153299 605 Fit -0.152707 606 Fit -0.145905 607 Fit -0.141805 608 Fit -0.149417 609 Fit -0.160764 610 Fit -0.161605 611 Fit -0.141376 612 Fit -0.134419 613 Fit -0.141887 614 Fit -0.157084 615 Fit -0.136130 616 Fit -0.169156 617 Fit -0.167137 618 Fit -0.166651 619 Fit -0.164561 620 Fit -0.164090 621 Fit -0.165610 622 Fit -0.156779 623 Fit -0.162044 624 Fit -0.161047 625 Fit -0.160048 626 Fit -0.161676 627 Fit -0.165808 628 Fit -0.157679 629 Fit -0.157769 630 Fit -0.155899 631 Fit -0.154648 632 Fit -0.150898 633 Fit -0.153107 634 Fit -0.148039 635 Fit -0.145830 636 Fit -0.136948 637 Fit -0.099628 638 Fit -0.100662 639 Fit -0.108889 640 Fit -0.106626 641 Fit -0.112517 642 Fit -0.096670 643 Fit -0.091372 644 Fit -0.097837 645 Fit -0.101117 646 Fit -0.099601 647 Fit -0.106549 648 Fit -0.115449 649 Fit -0.112862 650 Fit -0.111038 651 Fit -0.115558 652 Fit -0.105293 653 Fit -0.097893 654 Fit -0.091723 655 Fit -0.088010 656 Fit -0.089020 657 Fit -0.079965 658 Fit -0.094243 659 Fit -0.112231 660 Fit -0.073648 661 Fit -0.092610 662 Fit -0.100209 663 Fit -0.087218 664 Fit -0.093226 665 Fit -0.087864 666 Fit -0.100611 667 Fit -0.085015 668 Fit -0.074037 669 Fit -0.086221 670 Fit -0.105570 671 Fit -0.094945 672 Fit -0.081097 673 Fit -0.109004 674 Fit -0.096430 675 Fit -0.110313 676 Fit -0.099607 677 Fit -0.083391 678 Fit -0.083475 679 Fit -0.089249 680 Fit -0.074522 681 Fit -0.075483 682 Fit -0.077258 683 Fit -0.089947 684 Fit -0.088729 685 Fit -0.076170 686 Fit -0.088800 687 Fit -0.100299 688 Fit -0.071114 689 Fit -0.077159 690 Fit -0.087614 691 Fit -0.069063 692 Fit -0.067944 693 Fit -0.093732 694 Fit -0.076884 695 Fit -0.072395 696 Fit -0.066504 697 Fit -0.086834 698 Fit -0.082471 699 Fit 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