Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------- chelate_product_opt_02 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.83731 0.40909 -0.09093 O -0.91711 0.40909 -1.20717 O -1.30423 0.40909 1.25357 C -6.7376 1.10695 -0.49692 C -5.53078 1.81812 -0.42924 C -4.32792 1.11873 -0.35939 C -4.32792 -0.30057 -0.3594 C -5.53077 -0.99997 -0.42924 C -6.7376 -0.28881 -0.49692 H -2.92749 2.47388 0.57617 H -7.67972 1.65155 -0.54884 H -5.53617 2.90653 -0.42927 C -2.98429 1.75799 -0.27 C -2.98429 -0.93982 -0.27001 H -5.53616 -2.08838 -0.42927 H -7.67972 -0.83341 -0.54885 H -2.76766 2.3788 -1.16427 H -2.76765 -1.56063 -1.16427 H -2.92748 -1.65572 0.57617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4466 estimate D2E/DX2 ! ! R2 R(1,3) 1.4463 estimate D2E/DX2 ! ! R3 R(1,13) 1.7797 estimate D2E/DX2 ! ! R4 R(1,14) 1.7797 estimate D2E/DX2 ! ! R5 R(4,5) 1.4024 estimate D2E/DX2 ! ! R6 R(4,9) 1.3958 estimate D2E/DX2 ! ! R7 R(4,11) 1.0894 estimate D2E/DX2 ! ! R8 R(5,6) 1.3932 estimate D2E/DX2 ! ! R9 R(5,12) 1.0884 estimate D2E/DX2 ! ! R10 R(6,7) 1.4193 estimate D2E/DX2 ! ! R11 R(6,13) 1.4906 estimate D2E/DX2 ! ! R12 R(7,8) 1.3932 estimate D2E/DX2 ! ! R13 R(7,14) 1.4906 estimate D2E/DX2 ! ! R14 R(8,9) 1.4024 estimate D2E/DX2 ! ! R15 R(8,15) 1.0884 estimate D2E/DX2 ! ! R16 R(9,16) 1.0894 estimate D2E/DX2 ! ! R17 R(10,13) 1.1098 estimate D2E/DX2 ! ! R18 R(13,17) 1.11 estimate D2E/DX2 ! ! R19 R(14,18) 1.11 estimate D2E/DX2 ! ! R20 R(14,19) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8707 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4096 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4097 estimate D2E/DX2 ! ! A4 A(3,1,13) 109.3346 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.3346 estimate D2E/DX2 ! ! A6 A(13,1,14) 98.5691 estimate D2E/DX2 ! ! A7 A(5,4,9) 120.4709 estimate D2E/DX2 ! ! A8 A(5,4,11) 119.5365 estimate D2E/DX2 ! ! A9 A(9,4,11) 119.9926 estimate D2E/DX2 ! ! A10 A(4,5,6) 119.3952 estimate D2E/DX2 ! ! A11 A(4,5,12) 120.1876 estimate D2E/DX2 ! ! A12 A(6,5,12) 120.417 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.1338 estimate D2E/DX2 ! ! A14 A(5,6,13) 124.4696 estimate D2E/DX2 ! ! A15 A(7,6,13) 115.3947 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.1338 estimate D2E/DX2 ! ! A17 A(6,7,14) 115.3947 estimate D2E/DX2 ! ! A18 A(8,7,14) 124.4695 estimate D2E/DX2 ! ! A19 A(7,8,9) 119.3952 estimate D2E/DX2 ! ! A20 A(7,8,15) 120.4171 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.1876 estimate D2E/DX2 ! ! A22 A(4,9,8) 120.4709 estimate D2E/DX2 ! ! A23 A(4,9,16) 119.9926 estimate D2E/DX2 ! ! A24 A(8,9,16) 119.5364 estimate D2E/DX2 ! ! A25 A(1,13,6) 105.1839 estimate D2E/DX2 ! ! A26 A(1,13,10) 112.2848 estimate D2E/DX2 ! ! A27 A(1,13,17) 112.2847 estimate D2E/DX2 ! ! A28 A(6,13,10) 111.6224 estimate D2E/DX2 ! ! A29 A(6,13,17) 111.5595 estimate D2E/DX2 ! ! A30 A(10,13,17) 104.0929 estimate D2E/DX2 ! ! A31 A(1,14,7) 105.184 estimate D2E/DX2 ! ! A32 A(1,14,18) 112.2846 estimate D2E/DX2 ! ! A33 A(1,14,19) 112.2848 estimate D2E/DX2 ! ! A34 A(7,14,18) 111.5595 estimate D2E/DX2 ! ! A35 A(7,14,19) 111.6224 estimate D2E/DX2 ! ! A36 A(18,14,19) 104.0929 estimate D2E/DX2 ! ! D1 D(2,1,13,6) 118.9109 estimate D2E/DX2 ! ! D2 D(2,1,13,10) -119.4977 estimate D2E/DX2 ! ! D3 D(2,1,13,17) -2.6036 estimate D2E/DX2 ! ! D4 D(3,1,13,6) -109.3181 estimate D2E/DX2 ! ! D5 D(3,1,13,10) 12.2734 estimate D2E/DX2 ! ! D6 D(3,1,13,17) 129.1674 estimate D2E/DX2 ! ! D7 D(14,1,13,6) 4.7427 estimate D2E/DX2 ! ! D8 D(14,1,13,10) 126.3342 estimate D2E/DX2 ! ! D9 D(14,1,13,17) -116.7718 estimate D2E/DX2 ! ! D10 D(2,1,14,7) -118.9108 estimate D2E/DX2 ! ! D11 D(2,1,14,18) 2.6038 estimate D2E/DX2 ! ! D12 D(2,1,14,19) 119.4977 estimate D2E/DX2 ! ! D13 D(3,1,14,7) 109.3181 estimate D2E/DX2 ! ! D14 D(3,1,14,18) -129.1673 estimate D2E/DX2 ! ! D15 D(3,1,14,19) -12.2734 estimate D2E/DX2 ! ! D16 D(13,1,14,7) -4.7427 estimate D2E/DX2 ! ! D17 D(13,1,14,18) 116.7719 estimate D2E/DX2 ! ! D18 D(13,1,14,19) -126.3342 estimate D2E/DX2 ! ! D19 D(9,4,5,6) -0.1128 estimate D2E/DX2 ! ! D20 D(9,4,5,12) -179.9832 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 179.8326 estimate D2E/DX2 ! ! D22 D(11,4,5,12) -0.0378 estimate D2E/DX2 ! ! D23 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,16) 179.9452 estimate D2E/DX2 ! ! D25 D(11,4,9,8) -179.9452 estimate D2E/DX2 ! ! D26 D(11,4,9,16) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.1125 estimate D2E/DX2 ! ! D28 D(4,5,6,13) -179.3584 estimate D2E/DX2 ! ! D29 D(12,5,6,7) 179.9825 estimate D2E/DX2 ! ! D30 D(12,5,6,13) 0.5117 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,14) -179.5171 estimate D2E/DX2 ! ! D33 D(13,6,7,8) 179.5171 estimate D2E/DX2 ! ! D34 D(13,6,7,14) 0.0 estimate D2E/DX2 ! ! D35 D(5,6,13,1) 176.0707 estimate D2E/DX2 ! ! D36 D(5,6,13,10) 54.0487 estimate D2E/DX2 ! ! D37 D(5,6,13,17) -61.9432 estimate D2E/DX2 ! ! D38 D(7,6,13,1) -3.4227 estimate D2E/DX2 ! ! D39 D(7,6,13,10) -125.4447 estimate D2E/DX2 ! ! D40 D(7,6,13,17) 118.5634 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -0.1125 estimate D2E/DX2 ! ! D42 D(6,7,8,15) -179.9825 estimate D2E/DX2 ! ! D43 D(14,7,8,9) 179.3583 estimate D2E/DX2 ! ! D44 D(14,7,8,15) -0.5116 estimate D2E/DX2 ! ! D45 D(6,7,14,1) 3.4227 estimate D2E/DX2 ! ! D46 D(6,7,14,18) -118.5635 estimate D2E/DX2 ! ! D47 D(6,7,14,19) 125.4447 estimate D2E/DX2 ! ! D48 D(8,7,14,1) -176.0707 estimate D2E/DX2 ! ! D49 D(8,7,14,18) 61.9431 estimate D2E/DX2 ! ! D50 D(8,7,14,19) -54.0487 estimate D2E/DX2 ! ! D51 D(7,8,9,4) 0.1129 estimate D2E/DX2 ! ! D52 D(7,8,9,16) -179.8325 estimate D2E/DX2 ! ! D53 D(15,8,9,4) 179.9832 estimate D2E/DX2 ! ! D54 D(15,8,9,16) 0.0377 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.837312 0.409085 -0.090930 2 8 0 -0.917111 0.409089 -1.207166 3 8 0 -1.304231 0.409086 1.253568 4 6 0 -6.737601 1.106954 -0.496917 5 6 0 -5.530782 1.818119 -0.429241 6 6 0 -4.327922 1.118725 -0.359394 7 6 0 -4.327918 -0.300566 -0.359395 8 6 0 -5.530774 -0.999967 -0.429244 9 6 0 -6.737597 -0.288808 -0.496918 10 1 0 -2.927489 2.473884 0.576171 11 1 0 -7.679725 1.651550 -0.548844 12 1 0 -5.536173 2.906528 -0.429266 13 6 0 -2.984295 1.757988 -0.270003 14 6 0 -2.984288 -0.939822 -0.270005 15 1 0 -5.536160 -2.088376 -0.429271 16 1 0 -7.679718 -0.833409 -0.548846 17 1 0 -2.767661 2.378802 -1.164270 18 1 0 -2.767650 -1.560634 -1.164272 19 1 0 -2.927479 -1.655719 0.576168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446635 0.000000 3 O 1.446323 2.490999 0.000000 4 C 4.966355 5.905046 5.750889 0.000000 5 C 3.967562 4.886358 4.762452 1.402408 0.000000 6 C 2.603613 3.585517 3.499706 2.413629 1.393163 7 C 2.603612 3.585517 3.499706 2.794029 2.437332 8 C 3.967562 4.886357 4.762452 2.429018 2.818086 9 C 4.966354 5.905046 5.750889 1.395762 2.429017 10 H 2.428354 3.388995 2.712420 4.187716 2.866708 11 H 5.990592 6.907246 6.740870 1.089440 2.158705 12 H 4.475854 5.308301 5.194081 2.164826 1.088422 13 C 1.779656 2.640275 2.638829 3.816103 2.552169 14 C 1.779655 2.640275 2.638829 4.281138 3.757157 15 H 4.475853 5.308302 5.194082 3.414406 3.906499 16 H 5.990591 6.907245 6.740870 2.157612 3.415089 17 H 2.428455 2.702988 3.444902 4.221775 2.913670 18 H 2.428453 2.702988 3.444901 4.829275 4.426188 19 H 2.428353 3.388996 2.712420 4.827101 4.455961 6 7 8 9 10 6 C 0.000000 7 C 1.419291 0.000000 8 C 2.437332 1.393163 0.000000 9 C 2.794029 2.413629 1.402408 0.000000 10 H 2.161701 3.245621 4.455961 4.827102 0.000000 11 H 3.399173 3.883460 3.415090 2.157612 4.952337 12 H 2.158933 3.427859 3.906499 3.414406 2.829013 13 C 1.490631 2.459870 3.757157 4.281138 1.109840 14 C 2.459870 1.490631 2.552169 3.816102 3.517475 15 H 3.427859 2.158934 1.088422 2.164826 5.350728 16 H 3.883459 3.399173 2.158705 1.089440 5.898096 17 H 2.161026 3.203317 4.426188 4.829275 1.750349 18 H 3.203317 2.161026 2.913669 4.221775 4.396820 19 H 3.245621 2.161700 2.866707 4.187715 4.129603 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 C 4.704906 2.802961 0.000000 14 C 5.370297 4.618646 2.697810 0.000000 15 H 4.312333 4.994904 4.618647 2.802961 0.000000 16 H 2.484959 4.312333 5.370297 4.704906 2.486781 17 H 5.003600 2.912625 1.109979 3.443821 5.306646 18 H 5.901301 5.306646 3.443821 1.109979 2.912625 19 H 5.898095 5.350727 3.517475 1.109840 2.829013 16 17 18 19 16 H 0.000000 17 H 5.901301 0.000000 18 H 5.003600 3.939436 0.000000 19 H 4.952335 4.396820 1.750348 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.806409 0.000000 0.017470 2 8 0 2.629624 0.000000 -1.172097 3 8 0 2.450511 0.000000 1.312454 4 6 0 -3.110663 0.697881 0.024418 5 6 0 -1.902421 1.409043 -0.009488 6 6 0 -0.697947 0.709646 -0.040897 7 6 0 -0.697946 -0.709645 -0.040897 8 6 0 -1.902421 -1.409043 -0.009489 9 6 0 -3.110662 -0.697881 0.024418 10 1 0 0.776107 2.064802 0.773760 11 1 0 -4.053818 1.242479 0.051789 12 1 0 -1.907793 2.497452 -0.009062 13 6 0 0.648443 1.348905 -0.064654 14 6 0 0.648443 -1.348905 -0.064653 15 1 0 -1.907793 -2.497452 -0.009062 16 1 0 -4.053818 -1.242480 0.051789 17 1 0 0.789217 1.969718 -0.973955 18 1 0 0.789218 -1.969718 -0.973953 19 1 0 0.776107 -2.064801 0.773761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268050 0.6764040 0.6005466 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.413617900676 -0.000000874083 0.033014295800 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 4.969268568267 0.000000349155 -2.214941793625 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 4.630794705863 0.000000618454 2.480178664742 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -5.878300631541 1.318803712745 0.046143569049 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -3.595055614274 2.662705006665 -0.017930171681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -1.318927762212 1.341036119250 -0.077284665724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -1.318927110085 -1.341035173631 -0.077284275748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -3.595054371647 -2.662705752279 -0.017931316772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 -5.878299867987 -1.318804213955 0.046143910819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 1.466630402242 3.901910184080 1.462195308134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -7.660606216772 2.347945528426 0.097866559760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -3.605205957024 4.719499963551 -0.017123982025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 45 - 48 1.225379351627 2.549061691324 -0.122177810433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 49 - 52 1.225379439489 -2.549060367255 -0.122177160199 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 53 - 53 -3.605205925357 -4.719500656540 -0.017125226890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 -7.660605120904 -2.347946433044 0.097866773913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.491404336861 3.722227601180 -1.840507351205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.491406076914 -3.722227556879 -1.840504791937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.466629199973 -3.901908523487 1.462196532647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837376998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101545223746 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 S 1S 0.62011 -0.17552 0.00336 0.05209 0.00000 2 1PX 0.05271 -0.13062 0.04304 0.25220 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.12047 4 1PZ 0.00589 -0.00322 -0.45262 0.04017 0.00000 5 1D 0 0.03995 -0.02957 -0.01020 0.05024 0.00000 6 1D+1 -0.00366 0.00388 -0.09901 0.00015 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00113 8 1D+2 0.01782 -0.00628 0.00760 0.01137 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01978 10 2 O 1S 0.32486 -0.18137 0.59720 0.21949 0.00000 11 1PX -0.13421 0.04411 -0.14792 -0.01074 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.02764 13 1PZ 0.19544 -0.09245 0.15068 0.09118 0.00000 14 3 O 1S 0.32795 -0.17004 -0.57555 0.28035 0.00000 15 1PX -0.10578 0.02719 0.12380 -0.00959 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.02806 17 1PZ -0.21378 0.09418 0.16137 -0.10849 0.00000 18 4 C 1S 0.03578 0.31594 0.02265 0.35750 0.15508 19 1PX 0.02238 0.11094 0.00278 0.02771 0.07836 20 1PY -0.00807 -0.06030 -0.00463 -0.07502 0.11349 21 1PZ -0.00054 -0.00307 -0.00064 -0.00081 -0.00214 22 5 C 1S 0.06692 0.33424 0.01116 0.13744 0.38424 23 1PX 0.03221 0.01605 -0.00801 -0.14939 0.05669 24 1PY -0.02946 -0.12996 -0.00395 -0.04876 -0.00720 25 1PZ -0.00047 -0.00024 -0.00246 0.00405 -0.00121 26 6 C 1S 0.19765 0.37283 -0.00915 -0.23016 0.28945 27 1PX 0.06156 -0.09864 -0.01117 -0.17655 -0.02747 28 1PY -0.04093 -0.06812 0.00222 0.04601 0.20378 29 1PZ 0.00055 0.00267 -0.01258 0.00448 0.00139 30 7 C 1S 0.19765 0.37283 -0.00915 -0.23017 -0.28945 31 1PX 0.06156 -0.09864 -0.01117 -0.17655 0.02748 32 1PY 0.04093 0.06812 -0.00222 -0.04601 0.20378 33 1PZ 0.00055 0.00267 -0.01258 0.00448 -0.00139 34 8 C 1S 0.06692 0.33424 0.01116 0.13744 -0.38424 35 1PX 0.03221 0.01605 -0.00801 -0.14939 -0.05669 36 1PY 0.02946 0.12996 0.00395 0.04876 -0.00720 37 1PZ -0.00047 -0.00024 -0.00246 0.00405 0.00121 38 9 C 1S 0.03578 0.31594 0.02265 0.35750 -0.15508 39 1PX 0.02238 0.11094 0.00278 0.02771 -0.07836 40 1PY 0.00807 0.06030 0.00463 0.07502 0.11349 41 1PZ -0.00054 -0.00307 -0.00064 -0.00081 0.00214 42 10 H 1S 0.08539 0.02933 -0.02340 -0.09674 0.13994 43 11 H 1S 0.00705 0.08878 0.00808 0.13319 0.06555 44 12 H 1S 0.01996 0.09567 0.00319 0.03822 0.17251 45 13 C 1S 0.24867 0.08735 -0.01060 -0.28019 0.30486 46 1PX 0.03759 -0.09858 0.00643 0.07400 -0.07718 47 1PY -0.10565 -0.02275 0.00290 0.06467 0.02101 48 1PZ 0.00565 0.00006 -0.04980 0.00341 0.00180 49 14 C 1S 0.24867 0.08735 -0.01060 -0.28019 -0.30486 50 1PX 0.03759 -0.09858 0.00643 0.07400 0.07718 51 1PY 0.10565 0.02275 -0.00290 -0.06467 0.02101 52 1PZ 0.00565 0.00006 -0.04980 0.00341 -0.00180 53 15 H 1S 0.01996 0.09567 0.00319 0.03822 -0.17251 54 16 H 1S 0.00705 0.08878 0.00808 0.13319 -0.06555 55 17 H 1S 0.08559 0.02941 0.01835 -0.10175 0.13689 56 18 H 1S 0.08559 0.02941 0.01835 -0.10175 -0.13689 57 19 H 1S 0.08539 0.02933 -0.02340 -0.09674 -0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 S 1S 0.00000 0.12753 0.02492 0.00000 0.39214 2 1PX 0.00000 -0.20923 -0.00848 0.00000 -0.12850 3 1PY -0.20750 0.00000 0.00000 -0.20965 0.00000 4 1PZ 0.00000 -0.01456 -0.00158 0.00000 -0.00955 5 1D 0 0.00000 -0.04080 -0.00713 0.00000 -0.01796 6 1D+1 0.00000 0.00470 0.00099 0.00000 0.00142 7 1D-1 0.00238 0.00000 0.00000 0.00254 0.00000 8 1D+2 0.00000 -0.02038 -0.01696 0.00000 -0.00978 9 1D-2 0.03240 0.00000 0.00000 0.02222 0.00000 10 2 O 1S 0.00000 -0.22682 -0.05462 0.00000 -0.38917 11 1PX 0.00000 -0.03206 -0.00814 0.00000 -0.14612 12 1PY -0.05625 0.00000 0.00000 -0.08351 0.00000 13 1PZ 0.00000 -0.03349 0.00303 0.00000 0.15324 14 3 O 1S 0.00000 -0.21921 -0.04741 0.00000 -0.38942 15 1PX 0.00000 -0.03652 -0.00601 0.00000 -0.12290 16 1PY -0.05624 0.00000 0.00000 -0.08198 0.00000 17 1PZ 0.00000 0.02717 -0.00467 0.00000 -0.17186 18 4 C 1S 0.24106 0.32287 -0.09268 -0.28167 -0.06352 19 1PX 0.06910 -0.14482 0.11899 0.05313 0.14072 20 1PY 0.16971 -0.12254 0.19274 -0.18935 0.07415 21 1PZ -0.00199 0.00411 -0.00334 -0.00147 -0.00330 22 5 C 1S 0.29541 -0.16081 0.30735 0.07742 0.08764 23 1PX -0.13200 -0.17532 -0.02064 0.32326 -0.06166 24 1PY -0.00996 0.02232 0.18923 -0.00584 -0.02915 25 1PZ 0.00342 0.00503 0.00060 -0.00889 0.00352 26 6 C 1S -0.05281 -0.22513 -0.20015 0.24557 -0.06336 27 1PX -0.17187 0.19141 -0.07524 -0.09803 -0.11056 28 1PY -0.03525 0.05667 0.31927 0.15746 -0.09832 29 1PZ 0.00364 -0.00366 0.00187 0.00210 0.00891 30 7 C 1S 0.05281 -0.22513 -0.20015 -0.24557 -0.06336 31 1PX 0.17187 0.19141 -0.07524 0.09803 -0.11056 32 1PY -0.03526 -0.05667 -0.31927 0.15746 0.09832 33 1PZ -0.00364 -0.00366 0.00187 -0.00210 0.00891 34 8 C 1S -0.29541 -0.16081 0.30735 -0.07742 0.08764 35 1PX 0.13200 -0.17532 -0.02064 -0.32326 -0.06166 36 1PY -0.00996 -0.02232 -0.18923 -0.00584 0.02915 37 1PZ -0.00342 0.00503 0.00060 0.00889 0.00352 38 9 C 1S -0.24105 0.32288 -0.09268 0.28167 -0.06352 39 1PX -0.06910 -0.14482 0.11899 -0.05313 0.14072 40 1PY 0.16971 0.12254 -0.19274 -0.18935 -0.07415 41 1PZ 0.00199 0.00411 -0.00334 0.00147 -0.00330 42 10 H 1S -0.18025 0.10530 0.13744 -0.11030 -0.13512 43 11 H 1S 0.12165 0.18162 -0.04463 -0.21194 -0.08157 44 12 H 1S 0.12753 -0.05769 0.25067 0.02973 0.02036 45 13 C 1S -0.38444 0.24450 0.16195 -0.17564 -0.14987 46 1PX -0.02030 0.09933 0.06456 -0.20974 0.18778 47 1PY -0.02820 -0.01709 0.16491 -0.04846 -0.22154 48 1PZ -0.00004 -0.00159 -0.00179 0.00225 0.01379 49 14 C 1S 0.38444 0.24450 0.16195 0.17564 -0.14987 50 1PX 0.02031 0.09933 0.06456 0.20974 0.18778 51 1PY -0.02820 0.01709 -0.16491 -0.04846 0.22154 52 1PZ 0.00004 -0.00159 -0.00179 -0.00225 0.01379 53 15 H 1S -0.12753 -0.05769 0.25067 -0.02973 0.02036 54 16 H 1S -0.12165 0.18162 -0.04462 0.21194 -0.08157 55 17 H 1S -0.17932 0.10815 0.13125 -0.11147 -0.13536 56 18 H 1S 0.17932 0.10815 0.13125 0.11147 -0.13536 57 19 H 1S 0.18025 0.10530 0.13744 0.11030 -0.13512 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55613 1 1 S 1S -0.00414 0.00000 0.06488 -0.07182 0.00000 2 1PX -0.05868 0.00000 0.13955 -0.17424 0.00000 3 1PY 0.00000 -0.22167 -0.00001 0.00000 -0.33888 4 1PZ 0.00164 -0.00001 0.13093 0.10334 0.00000 5 1D 0 0.00314 0.00000 0.00894 -0.01634 0.00000 6 1D+1 -0.00099 0.00000 -0.01902 -0.01486 0.00000 7 1D-1 0.00000 0.00020 0.00000 0.00000 -0.01333 8 1D+2 0.02083 0.00000 0.01228 -0.01519 0.00000 9 1D-2 0.00000 -0.00581 0.00000 0.00000 0.00409 10 2 O 1S 0.05743 0.00000 -0.00929 0.28966 0.00000 11 1PX 0.00308 0.00000 0.11034 0.14124 0.00000 12 1PY 0.00000 -0.16505 -0.00001 0.00000 -0.25918 13 1PZ -0.03784 0.00000 0.13151 -0.26647 0.00000 14 3 O 1S 0.04216 0.00001 -0.28194 0.03160 0.00000 15 1PX -0.01271 0.00000 -0.10709 -0.12549 0.00000 16 1PY 0.00000 -0.16387 -0.00001 0.00000 -0.30500 17 1PZ 0.03353 0.00001 -0.25722 0.14006 0.00000 18 4 C 1S 0.02052 0.19495 0.00202 0.00100 -0.04973 19 1PX -0.23833 -0.16026 -0.21041 0.23899 -0.11657 20 1PY 0.24082 0.10126 -0.11348 0.10469 0.00099 21 1PZ 0.00784 0.00421 0.06386 0.05021 -0.00282 22 5 C 1S 0.07100 -0.18933 -0.02302 0.01894 -0.01921 23 1PX -0.05984 -0.00739 0.22930 -0.23805 -0.04568 24 1PY 0.29966 -0.21601 0.03699 -0.04862 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.99627 42 10 H 1S 0.00000 0.77312 43 11 H 1S 0.00000 0.00000 0.84886 44 12 H 1S 0.00000 0.00000 0.00000 0.84248 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.14665 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.15810 47 1PY 0.00000 1.23319 48 1PZ 0.00000 0.00000 1.25891 49 14 C 1S 0.00000 0.00000 0.00000 1.14665 50 1PX 0.00000 0.00000 0.00000 0.00000 1.15810 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.23319 52 1PZ 0.00000 1.25891 53 15 H 1S 0.00000 0.00000 0.84248 54 16 H 1S 0.00000 0.00000 0.00000 0.84886 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77291 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77291 57 19 H 1S 0.00000 0.77312 Gross orbital populations: 1 1 1 S 1S 1.21581 2 1PX 0.65763 3 1PY 0.67443 4 1PZ 0.63898 5 1D 0 0.12770 6 1D+1 0.09456 7 1D-1 0.05877 8 1D+2 0.01450 9 1D-2 0.07352 10 2 O 1S 1.87854 11 1PX 1.69788 12 1PY 1.83961 13 1PZ 1.50898 14 3 O 1S 1.87843 15 1PX 1.75230 16 1PY 1.83924 17 1PZ 1.45299 18 4 C 1S 1.10576 19 1PX 1.03956 20 1PY 0.99563 21 1PZ 0.99627 22 5 C 1S 1.10634 23 1PX 0.97276 24 1PY 1.07359 25 1PZ 1.01684 26 6 C 1S 1.08290 27 1PX 0.92104 28 1PY 0.94874 29 1PZ 1.00442 30 7 C 1S 1.08290 31 1PX 0.92104 32 1PY 0.94874 33 1PZ 1.00442 34 8 C 1S 1.10634 35 1PX 0.97276 36 1PY 1.07359 37 1PZ 1.01684 38 9 C 1S 1.10576 39 1PX 1.03956 40 1PY 0.99563 41 1PZ 0.99627 42 10 H 1S 0.77312 43 11 H 1S 0.84886 44 12 H 1S 0.84248 45 13 C 1S 1.14665 46 1PX 1.15810 47 1PY 1.23319 48 1PZ 1.25891 49 14 C 1S 1.14665 50 1PX 1.15810 51 1PY 1.23319 52 1PZ 1.25891 53 15 H 1S 0.84248 54 16 H 1S 0.84886 55 17 H 1S 0.77291 56 18 H 1S 0.77291 57 19 H 1S 0.77312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555892 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.925010 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.922954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.957101 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169532 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137210 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.773122 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772910 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 S 2.444108 2 O -0.925010 3 O -0.922954 4 C -0.137210 5 C -0.169532 6 C 0.042899 7 C 0.042899 8 C -0.169532 9 C -0.137210 10 H 0.226878 11 H 0.151144 12 H 0.157518 13 C -0.796858 14 C -0.796858 15 H 0.157518 16 H 0.151144 17 H 0.227090 18 H 0.227090 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444108 2 O -0.925010 3 O -0.922954 4 C 0.013934 5 C -0.012014 6 C 0.042899 7 C 0.042899 8 C -0.012014 9 C 0.013934 13 C -0.342891 14 C -0.342891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5605 Y= 0.0000 Z= -0.3726 Tot= 5.5729 N-N= 3.409837376998D+02 E-N=-6.098102816549D+02 KE=-3.445683825614D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081360 3 O -1.044728 -0.846986 4 O -1.031744 -0.985557 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585308 13 O -0.597406 -0.539531 14 O -0.593634 -0.529918 15 O -0.556135 -0.501874 16 O -0.548191 -0.540671 17 O -0.538973 -0.473414 18 O -0.533918 -0.487206 19 O -0.524229 -0.427025 20 O -0.521829 -0.403968 21 O -0.480342 -0.458479 22 O -0.476015 -0.442025 23 O -0.459237 -0.434162 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303955 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157520 36 V 0.122376 -0.172549 37 V 0.133451 -0.123816 38 V 0.138861 -0.114674 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162860 -0.175439 42 V 0.164781 -0.184141 43 V 0.169659 -0.269854 44 V 0.172231 -0.201027 45 V 0.177296 -0.211914 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211546 -0.229000 52 V 0.214973 -0.200604 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111733 56 V 0.345301 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683825613D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000052151 0.000000618 0.000025432 2 8 -0.000254212 -0.000000083 -0.000101245 3 8 0.000230530 -0.000000071 -0.000164847 4 6 0.000016518 0.000008309 -0.000128073 5 6 -0.000005133 -0.000018488 -0.000021647 6 6 -0.000020328 0.000012051 0.000078970 7 6 -0.000020718 -0.000012164 0.000078751 8 6 -0.000005355 0.000018859 -0.000021503 9 6 0.000016629 -0.000008480 -0.000128212 10 1 -0.000003232 -0.000027385 0.000000781 11 1 0.000012012 -0.000003335 -0.000017491 12 1 -0.000000430 -0.000001628 -0.000001901 13 6 -0.000007490 0.000009814 0.000167108 14 6 -0.000007385 -0.000010178 0.000167263 15 1 -0.000000340 0.000001667 -0.000001912 16 1 0.000011994 0.000003305 -0.000017484 17 1 -0.000005961 -0.000006273 0.000042685 18 1 -0.000006021 0.000006144 0.000042471 19 1 -0.000003229 0.000027319 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254212 RMS 0.000068798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242366 RMS 0.000078932 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.21762589D-05 EMin= 7.03091567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01028723 RMS(Int)= 0.00005653 Iteration 2 RMS(Cart)= 0.00007278 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R2 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R3 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R4 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R5 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R6 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R7 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R8 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R9 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R10 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R11 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R12 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R13 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R14 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R15 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R16 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R17 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R20 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 A1 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 A2 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A3 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A4 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A5 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A6 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72062 A7 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A8 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A9 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A10 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A11 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A12 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A13 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A14 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A15 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A16 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A17 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A18 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A19 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A20 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A21 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A22 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A23 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A24 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A25 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A26 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A27 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A28 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A29 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A32 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A33 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A34 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A35 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A36 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 D1 2.07539 -0.00024 0.00000 -0.01499 -0.01499 2.06039 D2 -2.08563 -0.00007 0.00000 -0.01144 -0.01145 -2.09707 D3 -0.04544 -0.00007 0.00000 -0.01170 -0.01170 -0.05715 D4 -1.90796 -0.00024 0.00000 -0.01517 -0.01517 -1.92313 D5 0.21421 -0.00007 0.00000 -0.01163 -0.01162 0.20259 D6 2.25440 -0.00007 0.00000 -0.01189 -0.01188 2.24252 D7 0.08278 -0.00014 0.00000 -0.01359 -0.01359 0.06919 D8 2.20495 0.00003 0.00000 -0.01004 -0.01004 2.19491 D9 -2.03805 0.00003 0.00000 -0.01030 -0.01030 -2.04835 D10 -2.07539 0.00024 0.00000 0.01499 0.01499 -2.06039 D11 0.04544 0.00007 0.00000 0.01170 0.01170 0.05715 D12 2.08563 0.00007 0.00000 0.01144 0.01144 2.09707 D13 1.90796 0.00024 0.00000 0.01518 0.01517 1.92313 D14 -2.25440 0.00007 0.00000 0.01189 0.01188 -2.24251 D15 -0.21421 0.00007 0.00000 0.01163 0.01162 -0.20259 D16 -0.08278 0.00014 0.00000 0.01359 0.01359 -0.06919 D17 2.03805 -0.00003 0.00000 0.01030 0.01030 2.04835 D18 -2.20495 -0.00003 0.00000 0.01004 0.01004 -2.19491 D19 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D20 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D21 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D22 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D25 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D28 -3.13039 -0.00018 0.00000 -0.00847 -0.00847 -3.13887 D29 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D30 0.00893 -0.00008 0.00000 -0.00405 -0.00405 0.00489 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13316 -0.00010 0.00000 -0.00504 -0.00504 -3.13820 D33 3.13317 0.00010 0.00000 0.00504 0.00504 3.13820 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.07301 0.00021 0.00000 0.01509 0.01509 3.08810 D36 0.94333 0.00007 0.00000 0.01172 0.01172 0.95505 D37 -1.08111 0.00007 0.00000 0.01196 0.01195 -1.06916 D38 -0.05974 0.00010 0.00000 0.00980 0.00980 -0.04993 D39 -2.18942 -0.00004 0.00000 0.00644 0.00644 -2.18299 D40 2.06932 -0.00003 0.00000 0.00667 0.00667 2.07599 D41 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D42 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D43 3.13039 0.00018 0.00000 0.00847 0.00847 3.13887 D44 -0.00893 0.00008 0.00000 0.00404 0.00404 -0.00489 D45 0.05974 -0.00010 0.00000 -0.00980 -0.00980 0.04993 D46 -2.06932 0.00003 0.00000 -0.00667 -0.00667 -2.07599 D47 2.18942 0.00004 0.00000 -0.00644 -0.00644 2.18299 D48 -3.07301 -0.00021 0.00000 -0.01509 -0.01509 -3.08810 D49 1.08111 -0.00007 0.00000 -0.01196 -0.01195 1.06916 D50 -0.94333 -0.00007 0.00000 -0.01172 -0.01172 -0.95505 D51 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D52 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D53 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D54 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044057 0.001800 NO RMS Displacement 0.010287 0.001200 NO Predicted change in Energy=-2.119594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.835854 0.409086 -0.098786 2 8 0 -0.933896 0.409089 -1.229756 3 8 0 -1.280917 0.409086 1.236800 4 6 0 -6.737383 1.106948 -0.503883 5 6 0 -5.531166 1.818087 -0.426508 6 6 0 -4.328675 1.118722 -0.350579 7 6 0 -4.328672 -0.300563 -0.350580 8 6 0 -5.531158 -0.999934 -0.426510 9 6 0 -6.737379 -0.288802 -0.503884 10 1 0 -2.924363 2.469552 0.588459 11 1 0 -7.679031 1.651556 -0.563402 12 1 0 -5.536477 2.906493 -0.427944 13 6 0 -2.985123 1.758129 -0.261169 14 6 0 -2.985116 -0.939962 -0.261171 15 1 0 -5.536464 -2.088340 -0.427948 16 1 0 -7.679024 -0.833414 -0.563405 17 1 0 -2.773419 2.383823 -1.153134 18 1 0 -2.773408 -1.565655 -1.153136 19 1 0 -2.924353 -1.651387 0.588456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446590 0.000000 3 O 1.446286 2.490847 0.000000 4 C 4.967505 5.890192 5.769749 0.000000 5 C 3.968377 4.874974 4.776661 1.402378 0.000000 6 C 2.604063 3.577856 3.508873 2.413610 1.393148 7 C 2.604063 3.577856 3.508872 2.794008 2.437300 8 C 3.968377 4.874974 4.776661 2.428974 2.818021 9 C 4.967505 5.890191 5.769749 1.395750 2.428974 10 H 2.429543 3.393136 2.714181 4.193927 2.872279 11 H 5.991855 6.890907 6.761681 1.089423 2.158656 12 H 4.476606 5.297517 5.207514 2.164787 1.088420 13 C 1.779636 2.639242 2.639724 3.816072 2.552111 14 C 1.779636 2.639242 2.639724 4.281152 3.757199 15 H 4.476606 5.297516 5.207514 3.414357 3.906431 16 H 5.991855 6.890907 6.761681 2.157600 3.415039 17 H 2.426987 2.699868 3.440774 4.214848 2.907441 18 H 2.426987 2.699868 3.440774 4.824669 4.425260 19 H 2.429543 3.393136 2.714181 4.831233 4.456779 6 7 8 9 10 6 C 0.000000 7 C 1.419285 0.000000 8 C 2.437301 1.393148 0.000000 9 C 2.794008 2.413610 1.402378 0.000000 10 H 2.163014 3.244597 4.456779 4.831234 0.000000 11 H 3.399131 3.883422 3.415039 2.157600 4.960118 12 H 2.158911 3.427825 3.906431 3.414358 2.836747 13 C 1.490627 2.459945 3.757199 4.281152 1.109812 14 C 2.459945 1.490627 2.552111 3.816071 3.514307 15 H 3.427825 2.158911 1.088420 2.164787 5.350751 16 H 3.883422 3.399131 2.158656 1.089423 5.902811 17 H 2.159490 3.204501 4.425259 4.824669 1.750222 18 H 3.204502 2.159490 2.907441 4.214848 4.397594 19 H 3.244597 2.163013 2.872279 4.193926 4.120939 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 C 4.704836 2.802849 0.000000 14 C 5.370303 4.618710 2.698091 0.000000 15 H 4.312280 4.994833 4.618710 2.802849 0.000000 16 H 2.484970 4.312281 5.370303 4.704836 2.486715 17 H 4.994901 2.904062 1.109916 3.447893 5.306652 18 H 5.896047 5.306652 3.447893 1.109916 2.904062 19 H 5.902811 5.350751 3.514307 1.109812 2.836747 16 17 18 19 16 H 0.000000 17 H 5.896046 0.000000 18 H 4.994900 3.949478 0.000000 19 H 4.960117 4.397594 1.750222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.806871 0.000000 0.013979 2 8 0 2.611652 0.000000 -1.188082 3 8 0 2.470955 0.000000 1.298789 4 6 0 -3.111366 0.697875 0.017900 5 6 0 -1.902891 1.409010 -0.005304 6 6 0 -0.698253 0.709642 -0.029638 7 6 0 -0.698253 -0.709642 -0.029638 8 6 0 -1.902891 -1.409010 -0.005304 9 6 0 -3.111366 -0.697875 0.017900 10 1 0 0.779290 2.060470 0.789362 11 1 0 -4.054701 1.242485 0.036894 12 1 0 -1.908301 2.497416 -0.006294 13 6 0 0.648083 1.349046 -0.052269 14 6 0 0.648083 -1.349045 -0.052269 15 1 0 -1.908300 -2.497416 -0.006295 16 1 0 -4.054701 -1.242485 0.036894 17 1 0 0.784878 1.974739 -0.958750 18 1 0 0.784879 -1.974739 -0.958750 19 1 0 0.779289 -2.060469 0.789363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272467 0.6761581 0.6003134 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9720315012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001001 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101578602856 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012717 0.000000059 0.000200935 2 8 -0.000125773 0.000000004 -0.000136251 3 8 0.000125895 0.000000005 -0.000143245 4 6 -0.000011447 0.000008417 0.000040683 5 6 0.000018874 0.000007634 -0.000283200 6 6 0.000014540 -0.000006952 0.000132085 7 6 0.000014611 0.000006887 0.000132081 8 6 0.000018840 -0.000007578 -0.000283226 9 6 -0.000011500 -0.000008410 0.000040715 10 1 -0.000059082 -0.000172330 0.000008362 11 1 0.000001203 -0.000000221 -0.000010826 12 1 -0.000005044 0.000003128 0.000095170 13 6 -0.000012254 -0.000030357 0.000072982 14 6 -0.000012373 0.000030225 0.000073024 15 1 -0.000005007 -0.000003168 0.000095181 16 1 0.000001193 0.000000226 -0.000010835 17 1 0.000059558 0.000173351 -0.000015975 18 1 0.000059549 -0.000173316 -0.000015977 19 1 -0.000059065 0.000172396 0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283226 RMS 0.000091490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121921 RMS 0.000045979 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 5.0454D-01 2.0096D-01 Trust test= 1.57D+00 RLast= 6.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33102 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.44243265D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39818 -1.39818 Iteration 1 RMS(Cart)= 0.02388451 RMS(Int)= 0.00030329 Iteration 2 RMS(Cart)= 0.00037538 RMS(Int)= 0.00005834 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 R2 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R3 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R4 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R5 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R6 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R7 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R8 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R9 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R10 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R11 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R12 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R13 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R14 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R15 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R16 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R17 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R18 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R19 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R20 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 A1 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 A2 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90649 A3 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A4 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A5 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A6 1.72062 0.00000 0.00037 0.00045 0.00051 1.72113 A7 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A8 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A9 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A10 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A11 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A12 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A13 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A14 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A15 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A16 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A17 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A18 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A19 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A20 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A21 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A22 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A23 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A24 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A25 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A26 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A27 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95583 A28 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A29 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94290 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A32 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95583 A33 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A34 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94290 A35 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A36 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 D1 2.06039 -0.00010 -0.02096 -0.01808 -0.03907 2.02132 D2 -2.09707 -0.00009 -0.01600 -0.01944 -0.03549 -2.13256 D3 -0.05715 -0.00009 -0.01636 -0.01954 -0.03591 -0.09306 D4 -1.92313 -0.00009 -0.02121 -0.01817 -0.03936 -1.96249 D5 0.20259 -0.00008 -0.01625 -0.01953 -0.03577 0.16682 D6 2.24252 -0.00008 -0.01661 -0.01963 -0.03620 2.20632 D7 0.06919 -0.00006 -0.01900 -0.01743 -0.03643 0.03275 D8 2.19491 -0.00005 -0.01404 -0.01879 -0.03285 2.16206 D9 -2.04835 -0.00005 -0.01440 -0.01890 -0.03327 -2.08162 D10 -2.06039 0.00010 0.02096 0.01808 0.03907 -2.02132 D11 0.05715 0.00009 0.01636 0.01954 0.03591 0.09306 D12 2.09707 0.00009 0.01600 0.01944 0.03549 2.13256 D13 1.92313 0.00009 0.02121 0.01817 0.03936 1.96249 D14 -2.24251 0.00008 0.01661 0.01963 0.03620 -2.20632 D15 -0.20259 0.00008 0.01625 0.01953 0.03577 -0.16682 D16 -0.06919 0.00006 0.01900 0.01743 0.03643 -0.03275 D17 2.04835 0.00005 0.01440 0.01890 0.03327 2.08162 D18 -2.19491 0.00005 0.01404 0.01879 0.03285 -2.16206 D19 0.00099 -0.00002 0.00414 -0.00360 0.00054 0.00154 D20 3.14043 0.00004 -0.00204 0.00501 0.00297 -3.13978 D21 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D22 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14066 0.00000 0.00003 0.00000 0.00004 3.14069 D25 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14069 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00099 0.00002 -0.00413 0.00358 -0.00054 -0.00153 D28 -3.13887 -0.00001 -0.01185 0.00442 -0.00742 3.13689 D29 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13979 D30 0.00489 -0.00006 -0.00566 -0.00421 -0.00986 -0.00497 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13820 -0.00002 -0.00705 0.00076 -0.00628 3.13870 D33 3.13820 0.00002 0.00704 -0.00076 0.00628 -3.13870 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.08810 0.00007 0.02110 0.01178 0.03288 3.12099 D36 0.95505 0.00007 0.01639 0.01296 0.02937 0.98442 D37 -1.06916 0.00007 0.01671 0.01307 0.02976 -1.03939 D38 -0.04993 0.00004 0.01371 0.01258 0.02629 -0.02364 D39 -2.18299 0.00004 0.00900 0.01376 0.02278 -2.16020 D40 2.07599 0.00004 0.00932 0.01388 0.02318 2.09917 D41 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D42 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D43 3.13887 0.00001 0.01185 -0.00442 0.00742 -3.13689 D44 -0.00489 0.00006 0.00565 0.00421 0.00986 0.00497 D45 0.04993 -0.00004 -0.01371 -0.01258 -0.02629 0.02364 D46 -2.07599 -0.00004 -0.00932 -0.01387 -0.02318 -2.09917 D47 2.18299 -0.00004 -0.00900 -0.01376 -0.02278 2.16020 D48 -3.08810 -0.00007 -0.02110 -0.01178 -0.03288 -3.12099 D49 1.06916 -0.00007 -0.01671 -0.01307 -0.02976 1.03939 D50 -0.95505 -0.00007 -0.01639 -0.01296 -0.02937 -0.98442 D51 -0.00099 0.00002 -0.00414 0.00360 -0.00055 -0.00154 D52 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D53 -3.14043 -0.00004 0.00204 -0.00501 -0.00297 3.13978 D54 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098265 0.001800 NO RMS Displacement 0.023881 0.001200 NO Predicted change in Energy=-3.542247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.833207 0.409086 -0.118142 2 8 0 -0.973779 0.409089 -1.281756 3 8 0 -1.229039 0.409087 1.195752 4 6 0 -6.736597 1.106960 -0.518964 5 6 0 -5.531361 1.818058 -0.427244 6 6 0 -4.329791 1.118705 -0.337674 7 6 0 -4.329787 -0.300546 -0.337676 8 6 0 -5.531354 -0.999905 -0.427246 9 6 0 -6.736594 -0.288814 -0.518965 10 1 0 -2.921470 2.452410 0.621479 11 1 0 -7.677436 1.651591 -0.589712 12 1 0 -5.536840 2.906472 -0.425951 13 6 0 -2.986902 1.758339 -0.241473 14 6 0 -2.986894 -0.940173 -0.241475 15 1 0 -5.536826 -2.088319 -0.425955 16 1 0 -7.677430 -0.833449 -0.589714 17 1 0 -2.782560 2.402565 -1.122417 18 1 0 -2.782550 -1.584397 -1.122421 19 1 0 -2.921459 -1.634246 0.621475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446587 0.000000 3 O 1.446145 2.490623 0.000000 4 C 4.968996 5.854822 5.810376 0.000000 5 C 3.969520 4.846332 4.809292 1.402379 0.000000 6 C 2.604742 3.557760 3.531234 2.413653 1.393158 7 C 2.604743 3.557760 3.531234 2.794042 2.437270 8 C 3.969520 4.846332 4.809292 2.428972 2.817963 9 C 4.968996 5.854823 5.810377 1.395774 2.428972 10 H 2.430335 3.404551 2.714643 4.203099 2.883358 11 H 5.993430 6.852864 6.805404 1.089406 2.158644 12 H 4.477564 5.271702 5.236793 2.164789 1.088429 13 C 1.779523 2.637295 2.641245 3.815955 2.551931 14 C 1.779524 2.637295 2.641245 4.281124 3.757214 15 H 4.477564 5.271702 5.236793 3.414368 3.906381 16 H 5.993431 6.852865 6.805404 2.157628 3.415040 17 H 2.425654 2.696484 3.429473 4.204421 2.894964 18 H 2.425655 2.696484 3.429474 4.821001 4.428987 19 H 2.430336 3.404551 2.714643 4.834263 4.453067 6 7 8 9 10 6 C 0.000000 7 C 1.419250 0.000000 8 C 2.437269 1.393158 0.000000 9 C 2.794043 2.413653 1.402379 0.000000 10 H 2.163819 3.237608 4.453066 4.834262 0.000000 11 H 3.399150 3.883441 3.415039 2.157628 4.972676 12 H 2.158905 3.427788 3.906381 3.414369 2.853671 13 C 1.490549 2.460000 3.757214 4.281124 1.109370 14 C 2.460000 1.490550 2.551931 3.815955 3.501227 15 H 3.427788 2.158905 1.088429 2.164789 5.343728 16 H 3.883441 3.399150 2.158644 1.089406 5.906184 17 H 2.158250 3.211937 4.428988 4.821002 1.750129 18 H 3.211937 2.158249 2.894965 4.204421 4.399579 19 H 3.237608 2.163820 2.883359 4.203100 4.086656 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 C 4.704655 2.802575 0.000000 14 C 5.370260 4.618759 2.698512 0.000000 15 H 4.312302 4.994791 4.618758 2.802575 0.000000 16 H 2.485040 4.312302 5.370260 4.704656 2.486705 17 H 4.980718 2.885315 1.110336 3.462905 5.314046 18 H 5.891969 5.314046 3.462905 1.110336 2.885314 19 H 5.906185 5.343729 3.501227 1.109370 2.853671 16 17 18 19 16 H 0.000000 17 H 5.891970 0.000000 18 H 4.980718 3.986962 0.000000 19 H 4.972677 4.399579 1.750130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.807482 0.000000 0.006497 2 8 0 2.569323 0.000000 -1.223224 3 8 0 2.516613 0.000000 1.266841 4 6 0 -3.112261 0.697887 0.006207 5 6 0 -1.903557 1.408981 -0.000501 6 6 0 -0.698685 0.709625 -0.009052 7 6 0 -0.698685 -0.709625 -0.009052 8 6 0 -1.903557 -1.408981 -0.000501 9 6 0 -3.112261 -0.697887 0.006207 10 1 0 0.783052 2.043328 0.832260 11 1 0 -4.055735 1.242520 0.012291 12 1 0 -1.908909 2.497396 0.001233 13 6 0 0.647580 1.349256 -0.022500 14 6 0 0.647580 -1.349256 -0.022500 15 1 0 -1.908909 -2.497395 0.001233 16 1 0 -4.055736 -1.242520 0.012291 17 1 0 0.779524 1.993481 -0.917156 18 1 0 0.779523 -1.993481 -0.917157 19 1 0 0.783053 -2.043329 0.832259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277504 0.6758372 0.6000042 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9569573110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002251 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101622709654 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000063182 -0.000000478 0.000000080 2 8 0.000105521 0.000000056 -0.000084288 3 8 -0.000067128 0.000000047 0.000029969 4 6 0.000004613 -0.000006938 0.000081150 5 6 -0.000023192 0.000011948 0.000031030 6 6 0.000018530 -0.000041839 0.000035179 7 6 0.000018871 0.000041937 0.000035367 8 6 -0.000023073 -0.000012204 0.000030927 9 6 0.000004559 0.000007039 0.000081226 10 1 -0.000103141 -0.000168261 0.000152498 11 1 -0.000004520 0.000000630 -0.000018064 12 1 0.000002957 -0.000000326 -0.000040370 13 6 0.000025653 -0.000005696 -0.000298425 14 6 0.000025547 0.000005916 -0.000298542 15 1 0.000002884 0.000000295 -0.000040362 16 1 -0.000004488 -0.000000601 -0.000018062 17 1 0.000091327 0.000215198 0.000084047 18 1 0.000091398 -0.000215065 0.000084210 19 1 -0.000103134 0.000168341 0.000152431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298542 RMS 0.000091986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165443 RMS 0.000064775 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.41D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4579D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33102 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45685 0.46113 0.46665 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07404470D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47579 -0.79881 0.32302 Iteration 1 RMS(Cart)= 0.01271483 RMS(Int)= 0.00008473 Iteration 2 RMS(Cart)= 0.00010245 RMS(Int)= 0.00002571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R2 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R3 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R4 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R5 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R6 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R7 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R8 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R9 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R10 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R11 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R12 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R13 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R14 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R15 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R16 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R17 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R18 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R19 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R20 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 A1 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 A2 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A3 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 A4 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A5 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A6 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A7 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A8 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A9 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A10 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A11 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A12 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A13 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A14 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A15 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A16 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A17 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A18 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A19 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A20 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A21 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A22 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A23 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A24 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.96299 -0.00005 0.00025 -0.00118 -0.00090 1.96209 A27 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95668 A28 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A29 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A32 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95668 A33 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A34 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A35 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A36 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 D1 2.02132 0.00013 -0.01375 -0.00609 -0.01985 2.00146 D2 -2.13256 -0.00006 -0.01319 -0.00904 -0.02225 -2.15481 D3 -0.09306 -0.00005 -0.01331 -0.00894 -0.02225 -0.11531 D4 -1.96249 0.00014 -0.01383 -0.00610 -0.01991 -1.98240 D5 0.16682 -0.00005 -0.01326 -0.00904 -0.02230 0.14451 D6 2.20632 -0.00004 -0.01338 -0.00895 -0.02231 2.18401 D7 0.03275 0.00003 -0.01295 -0.00749 -0.02044 0.01231 D8 2.16206 -0.00017 -0.01238 -0.01044 -0.02283 2.13923 D9 -2.08162 -0.00016 -0.01250 -0.01034 -0.02284 -2.10446 D10 -2.02132 -0.00013 0.01375 0.00609 0.01985 -2.00146 D11 0.09306 0.00005 0.01331 0.00894 0.02225 0.11531 D12 2.13256 0.00006 0.01319 0.00904 0.02225 2.15481 D13 1.96249 -0.00014 0.01383 0.00610 0.01991 1.98240 D14 -2.20632 0.00004 0.01338 0.00895 0.02231 -2.18401 D15 -0.16682 0.00005 0.01326 0.00904 0.02230 -0.14451 D16 -0.03275 -0.00003 0.01295 0.00749 0.02044 -0.01232 D17 2.08162 0.00016 0.01250 0.01034 0.02284 2.10446 D18 -2.16206 0.00017 0.01238 0.01044 0.02283 -2.13923 D19 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D20 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D21 -3.14095 0.00000 -0.00069 0.00303 0.00235 -3.13861 D22 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D25 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00153 0.00001 0.00070 -0.00206 -0.00137 -0.00290 D28 3.13689 0.00009 -0.00080 0.00014 -0.00066 3.13624 D29 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D30 -0.00497 0.00008 -0.00338 0.00457 0.00118 -0.00379 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D33 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12099 -0.00009 0.01077 0.00330 0.01407 3.13506 D36 0.98442 0.00006 0.01019 0.00582 0.01602 1.00045 D37 -1.03939 0.00005 0.01030 0.00572 0.01600 -1.02339 D38 -0.02364 -0.00002 0.00934 0.00541 0.01475 -0.00889 D39 -2.16020 0.00013 0.00876 0.00793 0.01670 -2.14350 D40 2.09917 0.00012 0.00887 0.00783 0.01669 2.11585 D41 0.00153 -0.00001 -0.00070 0.00206 0.00137 0.00290 D42 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14025 D43 -3.13689 -0.00009 0.00080 -0.00014 0.00066 -3.13624 D44 0.00497 -0.00008 0.00338 -0.00457 -0.00118 0.00379 D45 0.02364 0.00002 -0.00934 -0.00541 -0.01475 0.00889 D46 -2.09917 -0.00012 -0.00887 -0.00782 -0.01669 -2.11585 D47 2.16020 -0.00013 -0.00876 -0.00793 -0.01670 2.14350 D48 -3.12099 0.00009 -0.01077 -0.00330 -0.01407 -3.13506 D49 1.03939 -0.00005 -0.01030 -0.00572 -0.01600 1.02339 D50 -0.98442 -0.00006 -0.01019 -0.00582 -0.01602 -1.00045 D51 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D52 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D53 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D54 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050210 0.001800 NO RMS Displacement 0.012714 0.001200 NO Predicted change in Energy=-9.661911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.832120 0.409086 -0.130024 2 8 0 -0.992822 0.409089 -1.308326 3 8 0 -1.205478 0.409087 1.173246 4 6 0 -6.736127 1.106955 -0.525182 5 6 0 -5.531358 1.818042 -0.427799 6 6 0 -4.330062 1.118698 -0.334239 7 6 0 -4.330058 -0.300539 -0.334240 8 6 0 -5.531351 -0.999889 -0.427800 9 6 0 -6.736123 -0.288809 -0.525183 10 1 0 -2.921905 2.439145 0.640725 11 1 0 -7.676551 1.651576 -0.601271 12 1 0 -5.536818 2.906456 -0.426963 13 6 0 -2.987630 1.758473 -0.232713 14 6 0 -2.987623 -0.940307 -0.232715 15 1 0 -5.536804 -2.088303 -0.426967 16 1 0 -7.676545 -0.833434 -0.601273 17 1 0 -2.785309 2.416623 -1.104036 18 1 0 -2.785299 -1.598454 -1.104040 19 1 0 -2.921893 -1.620980 0.640721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446657 0.000000 3 O 1.446095 2.490667 0.000000 4 C 4.969150 5.838311 5.827499 0.000000 5 C 3.969658 4.833092 4.823042 1.402354 0.000000 6 C 2.604796 3.548177 3.541056 2.413658 1.393179 7 C 2.604797 3.548177 3.541056 2.794041 2.437265 8 C 3.969658 4.833093 4.823042 2.428943 2.817932 9 C 4.969150 5.838311 5.827500 1.395764 2.428943 10 H 2.429572 3.411933 2.711242 4.205040 2.887344 11 H 5.993599 6.834905 6.824037 1.089403 2.158624 12 H 4.477701 5.259423 5.249574 2.164761 1.088428 13 C 1.779492 2.637620 2.640763 3.815919 2.551893 14 C 1.779493 2.637620 2.640763 4.281133 3.757278 15 H 4.477702 5.259423 5.249573 3.414337 3.906349 16 H 5.993599 6.834906 6.824037 2.157611 3.415004 17 H 2.426412 2.699062 3.422292 4.202292 2.890740 18 H 2.426412 2.699062 3.422292 4.823210 4.435154 19 H 2.429572 3.411932 2.711242 4.832116 4.447237 6 7 8 9 10 6 C 0.000000 7 C 1.419237 0.000000 8 C 2.437265 1.393179 0.000000 9 C 2.794041 2.413658 1.402354 0.000000 10 H 2.162647 3.230994 4.447236 4.832115 0.000000 11 H 3.399155 3.883436 3.415003 2.157611 4.976895 12 H 2.158920 3.427781 3.906349 3.414337 2.862885 13 C 1.490551 2.460071 3.757277 4.281133 1.109292 14 C 2.460071 1.490551 2.551893 3.815919 3.491119 15 H 3.427781 2.158920 1.088428 2.164762 5.336239 16 H 3.883436 3.399156 2.158624 1.089403 5.904146 17 H 2.159504 3.218976 4.435154 4.823211 1.750245 18 H 3.218975 2.159504 2.890740 4.202292 4.400576 19 H 3.230994 2.162647 2.887345 4.205041 4.060125 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 C 4.704598 2.802491 0.000000 14 C 5.370264 4.618843 2.698780 0.000000 15 H 4.312261 4.994759 4.618843 2.802490 0.000000 16 H 2.485010 4.312261 5.370264 4.704598 2.486679 17 H 4.976175 2.875615 1.110540 3.474063 5.321983 18 H 5.894050 5.321983 3.474062 1.110540 2.875615 19 H 5.904146 5.336240 3.491119 1.109292 2.862885 16 17 18 19 16 H 0.000000 17 H 5.894050 0.000000 18 H 4.976175 4.015077 0.000000 19 H 4.976896 4.400576 1.750245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.807546 0.000000 0.002420 2 8 0 2.549859 0.000000 -1.239268 3 8 0 2.536472 0.000000 1.251362 4 6 0 -3.112353 0.697882 0.000969 5 6 0 -1.903653 1.408966 0.001628 6 6 0 -0.698725 0.709618 -0.001245 7 6 0 -0.698725 -0.709619 -0.001245 8 6 0 -1.903654 -1.408966 0.001628 9 6 0 -3.112354 -0.697882 0.000969 10 1 0 0.782941 2.030062 0.857904 11 1 0 -4.055850 1.242505 0.000380 12 1 0 -1.909026 2.497380 0.002897 13 6 0 0.647528 1.349390 -0.007473 14 6 0 0.647527 -1.349390 -0.007473 15 1 0 -1.909026 -2.497380 0.002897 16 1 0 -4.055850 -1.242505 0.000380 17 1 0 0.779474 2.007539 -0.892193 18 1 0 0.779474 -2.007539 -0.892193 19 1 0 0.782941 -2.030063 0.857903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277327 0.6758074 0.5999654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542457372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000987 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101637649790 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036246 -0.000000305 -0.000248463 2 8 0.000058690 0.000000040 0.000041871 3 8 -0.000037264 0.000000031 0.000158819 4 6 -0.000005428 0.000005489 0.000068131 5 6 0.000004635 0.000015497 -0.000114862 6 6 0.000017410 -0.000039741 0.000089578 7 6 0.000017571 0.000039820 0.000089665 8 6 0.000004776 -0.000015707 -0.000114911 9 6 -0.000005466 -0.000005401 0.000068196 10 1 -0.000050145 -0.000040070 0.000192047 11 1 -0.000010735 0.000002568 0.000027035 12 1 0.000002132 0.000000797 -0.000002114 13 6 0.000029742 0.000020685 -0.000406176 14 6 0.000029731 -0.000020462 -0.000406280 15 1 0.000002071 -0.000000797 -0.000002114 16 1 -0.000010725 -0.000002556 0.000027033 17 1 0.000019690 0.000051632 0.000170207 18 1 0.000019725 -0.000051587 0.000170299 19 1 -0.000050164 0.000040068 0.000192040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406280 RMS 0.000105257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126985 RMS 0.000056217 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.66D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2149D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38784432D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77594 -0.68710 -0.69052 0.60168 Iteration 1 RMS(Cart)= 0.00746654 RMS(Int)= 0.00003539 Iteration 2 RMS(Cart)= 0.00003985 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 R2 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R3 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R4 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R5 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R6 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R7 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R8 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R9 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R10 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R11 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R12 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R13 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R14 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R15 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R16 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R17 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R18 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R19 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R20 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 A1 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 A2 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A3 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A4 1.91070 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A5 1.91070 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A6 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A7 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A8 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A9 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A10 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A11 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A12 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A13 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A14 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A15 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A16 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A17 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A18 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A19 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A20 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A21 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A22 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A23 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A24 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A27 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A28 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A29 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A32 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A33 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A34 1.94444 0.00010 0.00226 0.00019 0.00244 1.94688 A35 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A36 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 D1 2.00146 0.00012 -0.00985 -0.00086 -0.01071 1.99076 D2 -2.15481 -0.00002 -0.01353 -0.00130 -0.01482 -2.16962 D3 -0.11531 -0.00001 -0.01342 -0.00124 -0.01465 -0.12996 D4 -1.98240 0.00013 -0.00982 -0.00083 -0.01065 -1.99306 D5 0.14451 -0.00002 -0.01349 -0.00127 -0.01476 0.12975 D6 2.18401 -0.00001 -0.01338 -0.00121 -0.01460 2.16941 D7 0.01231 0.00002 -0.01092 -0.00175 -0.01267 -0.00035 D8 2.13923 -0.00012 -0.01459 -0.00219 -0.01678 2.12245 D9 -2.10446 -0.00011 -0.01448 -0.00213 -0.01661 -2.12107 D10 -2.00146 -0.00012 0.00986 0.00086 0.01071 -1.99076 D11 0.11531 0.00001 0.01342 0.00124 0.01465 0.12996 D12 2.15481 0.00002 0.01353 0.00130 0.01482 2.16962 D13 1.98240 -0.00013 0.00982 0.00083 0.01065 1.99306 D14 -2.18401 0.00001 0.01338 0.00121 0.01460 -2.16941 D15 -0.14451 0.00002 0.01349 0.00127 0.01476 -0.12975 D16 -0.01232 -0.00002 0.01092 0.00175 0.01267 0.00035 D17 2.10446 0.00011 0.01448 0.00213 0.01662 2.12107 D18 -2.13923 0.00012 0.01459 0.00219 0.01678 -2.12245 D19 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D20 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D21 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D22 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D25 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00080 D28 3.13624 0.00011 0.00393 0.00059 0.00452 3.14076 D29 3.14026 -0.00001 -0.00079 0.00100 0.00021 3.14046 D30 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.13935 0.00005 0.00298 -0.00077 0.00220 3.14155 D33 -3.13935 -0.00005 -0.00298 0.00077 -0.00220 -3.14155 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13506 -0.00007 0.00476 0.00208 0.00683 -3.14130 D36 1.00045 0.00004 0.00799 0.00254 0.01052 1.01096 D37 -1.02339 0.00003 0.00787 0.00251 0.01039 -1.01300 D38 -0.00889 -0.00002 0.00788 0.00126 0.00914 0.00026 D39 -2.14350 0.00009 0.01111 0.00172 0.01283 -2.13067 D40 2.11585 0.00009 0.01099 0.00170 0.01270 2.12855 D41 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00080 D42 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D43 -3.13624 -0.00011 -0.00393 -0.00059 -0.00452 -3.14076 D44 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D45 0.00889 0.00002 -0.00788 -0.00126 -0.00914 -0.00026 D46 -2.11585 -0.00009 -0.01099 -0.00170 -0.01270 -2.12855 D47 2.14350 -0.00009 -0.01111 -0.00172 -0.01283 2.13067 D48 -3.13506 0.00007 -0.00476 -0.00208 -0.00683 3.14130 D49 1.02339 -0.00003 -0.00787 -0.00251 -0.01039 1.01300 D50 -1.00045 -0.00004 -0.00799 -0.00254 -0.01052 -1.01096 D51 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D52 3.13861 0.00006 -0.00008 0.00216 0.00209 3.14070 D53 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D54 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026078 0.001800 NO RMS Displacement 0.007467 0.001200 NO Predicted change in Energy=-4.476390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.831592 0.409086 -0.137548 2 8 0 -1.001175 0.409089 -1.322126 3 8 0 -1.195295 0.409087 1.161141 4 6 0 -6.735905 1.106964 -0.527554 5 6 0 -5.531080 1.818042 -0.430875 6 6 0 -4.329909 1.118684 -0.335462 7 6 0 -4.329905 -0.300525 -0.335463 8 6 0 -5.531073 -0.999889 -0.430877 9 6 0 -6.735902 -0.288817 -0.527555 10 1 0 -2.923857 2.428808 0.653136 11 1 0 -7.676393 1.651577 -0.603115 12 1 0 -5.536501 2.906455 -0.430241 13 6 0 -2.987929 1.758584 -0.228914 14 6 0 -2.987922 -0.940418 -0.228917 15 1 0 -5.536488 -2.088303 -0.430244 16 1 0 -7.676386 -0.833435 -0.603117 17 1 0 -2.785365 2.427277 -1.091739 18 1 0 -2.785355 -1.609108 -1.091742 19 1 0 -2.923846 -1.610643 0.653132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446657 0.000000 3 O 1.446191 2.490843 0.000000 4 C 4.969047 5.831424 5.834131 0.000000 5 C 3.969560 4.826957 4.828944 1.402349 0.000000 6 C 2.604666 3.543656 3.545300 2.413681 1.393204 7 C 2.604666 3.543656 3.545300 2.794058 2.437263 8 C 3.969560 4.826957 4.828944 2.428950 2.817931 9 C 4.969047 5.831424 5.834131 1.395781 2.428950 10 H 2.428477 3.417255 2.706524 4.203928 2.888897 11 H 5.993516 6.827832 6.830887 1.089417 2.158644 12 H 4.477597 5.253711 5.255037 2.164766 1.088427 13 C 1.779496 2.638833 2.639495 3.815903 2.551850 14 C 1.779496 2.638833 2.639495 4.281160 3.757331 15 H 4.477597 5.253711 5.255037 3.414352 3.906348 16 H 5.993516 6.827832 6.830886 2.157628 3.415016 17 H 2.427603 2.703608 3.417146 4.203368 2.889093 18 H 2.427603 2.703608 3.417146 4.827236 4.440846 19 H 2.428477 3.417254 2.706524 4.828167 4.441691 6 7 8 9 10 6 C 0.000000 7 C 1.419209 0.000000 8 C 2.437263 1.393204 0.000000 9 C 2.794058 2.413681 1.402349 0.000000 10 H 2.161187 3.225454 4.441691 4.828167 0.000000 11 H 3.399201 3.883467 3.415016 2.157628 4.976831 12 H 2.158929 3.427766 3.906348 3.414352 2.868407 13 C 1.490548 2.460118 3.757331 4.281160 1.109648 14 C 2.460118 1.490548 2.551850 3.815903 3.483361 15 H 3.427766 2.158929 1.088427 2.164766 5.329525 16 H 3.883467 3.399201 2.158644 1.089417 5.899740 17 H 2.161015 3.224664 4.440846 4.827236 1.750363 18 H 3.224664 2.161015 2.889093 4.203368 4.400972 19 H 3.225454 2.161187 2.888897 4.203928 4.039451 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 C 4.704590 2.802385 0.000000 14 C 5.370309 4.618898 2.699001 0.000000 15 H 4.312282 4.994758 4.618898 2.802385 0.000000 16 H 2.485012 4.312282 5.370309 4.704590 2.486713 17 H 4.976205 2.869833 1.110247 3.482364 5.328856 18 H 5.898566 5.328856 3.482364 1.110247 2.869833 19 H 5.899740 5.329525 3.483361 1.109648 2.868407 16 17 18 19 16 H 0.000000 17 H 5.898566 0.000000 18 H 4.976205 4.036385 0.000000 19 H 4.976831 4.400972 1.750363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.807490 0.000000 0.000139 2 8 0 2.541539 0.000000 -1.246451 3 8 0 2.544584 0.000000 1.244389 4 6 0 -3.112305 0.697890 -0.000457 5 6 0 -1.903605 1.408966 0.000553 6 6 0 -0.698652 0.709604 0.000592 7 6 0 -0.698652 -0.709604 0.000592 8 6 0 -1.903605 -1.408966 0.000554 9 6 0 -3.112305 -0.697890 -0.000457 10 1 0 0.781241 2.019725 0.874795 11 1 0 -4.055821 1.242506 -0.001340 12 1 0 -1.908956 2.497379 0.001614 13 6 0 0.647552 1.349501 0.000585 14 6 0 0.647552 -1.349501 0.000584 15 1 0 -1.908956 -2.497379 0.001614 16 1 0 -4.055821 -1.242506 -0.001340 17 1 0 0.781188 2.018193 -0.875567 18 1 0 0.781188 -2.018192 -0.875567 19 1 0 0.781241 -2.019726 0.874795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275505 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540751561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000397 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101644663389 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017220 -0.000000054 -0.000291989 2 8 -0.000057841 0.000000009 0.000131719 3 8 0.000048121 0.000000011 0.000174079 4 6 0.000002224 0.000003735 -0.000005379 5 6 -0.000006101 0.000002998 0.000014725 6 6 -0.000000993 -0.000014430 0.000029168 7 6 -0.000001012 0.000014447 0.000029198 8 6 -0.000006050 -0.000003055 0.000014712 9 6 0.000002205 -0.000003704 -0.000005377 10 1 0.000013162 0.000027392 0.000092201 11 1 -0.000002416 -0.000000388 0.000013102 12 1 0.000003604 0.000000570 -0.000030510 13 6 0.000016071 0.000012854 -0.000217628 14 6 0.000016106 -0.000012774 -0.000217663 15 1 0.000003593 -0.000000564 -0.000030510 16 1 -0.000002427 0.000000385 0.000013099 17 1 -0.000029305 -0.000037903 0.000097413 18 1 -0.000029313 0.000037887 0.000097431 19 1 0.000013151 -0.000027415 0.000092210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291989 RMS 0.000070321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177497 RMS 0.000030889 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.01D-06 DEPred=-4.48D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.4853D-01 2.1446D-01 Trust test= 1.57D+00 RLast= 7.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33633 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11795784D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48311 -0.71754 0.09024 0.42614 -0.28195 Iteration 1 RMS(Cart)= 0.00077504 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 R2 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R3 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R4 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R5 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R6 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R7 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R8 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R9 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R10 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R11 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R12 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R13 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R14 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R15 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R16 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R17 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R19 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R20 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 A1 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 A2 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A3 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A4 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A5 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A6 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A7 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A8 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A9 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A10 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A11 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A12 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A13 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A14 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A15 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A16 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A17 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A18 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A19 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A20 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A21 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A22 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A23 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A24 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A27 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A28 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A29 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A32 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A33 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A34 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A35 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A36 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 D1 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D2 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D3 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D4 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D5 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D6 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D7 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D8 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D9 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D10 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D11 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D12 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D13 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D14 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D15 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D16 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D17 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D18 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D19 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D20 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D21 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D22 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D25 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00080 0.00001 0.00058 0.00019 0.00077 -0.00002 D28 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D29 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D30 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D33 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D36 1.01096 0.00002 0.00040 0.00051 0.00091 1.01187 D37 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D38 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D39 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D40 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D41 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D42 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D43 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D44 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D45 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D46 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D47 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D48 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D49 1.01300 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D50 -1.01096 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D51 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D52 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D53 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D54 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-3.217256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.831555 0.409086 -0.137780 2 8 0 -0.999934 0.409089 -1.321370 3 8 0 -1.196654 0.409087 1.161762 4 6 0 -6.735953 1.106966 -0.526967 5 6 0 -5.531044 1.818043 -0.431356 6 6 0 -4.329860 1.118673 -0.336067 7 6 0 -4.329856 -0.300514 -0.336068 8 6 0 -5.531037 -0.999891 -0.431358 9 6 0 -6.735949 -0.288820 -0.526968 10 1 0 -2.924000 2.428045 0.653436 11 1 0 -7.676517 1.651571 -0.601675 12 1 0 -5.536366 2.906458 -0.431755 13 6 0 -2.987879 1.758588 -0.229531 14 6 0 -2.987872 -0.940422 -0.229534 15 1 0 -5.536353 -2.088305 -0.431759 16 1 0 -7.676510 -0.833430 -0.601677 17 1 0 -2.785281 2.427996 -1.091422 18 1 0 -2.785270 -1.609828 -1.091425 19 1 0 -2.923989 -1.609881 0.653433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446541 0.000000 3 O 1.446343 2.490912 0.000000 4 C 4.969066 5.832668 5.832896 0.000000 5 C 3.969580 4.827860 4.828056 1.402347 0.000000 6 C 2.604680 3.544395 3.544571 2.413683 1.393213 7 C 2.604680 3.544395 3.544571 2.794056 2.437256 8 C 3.969580 4.827860 4.828056 2.428953 2.817934 9 C 4.969066 5.832668 5.832896 1.395786 2.428953 10 H 2.428097 3.417319 2.705238 4.203521 2.888868 11 H 5.993542 6.829237 6.829502 1.089420 2.158651 12 H 4.477601 5.254282 5.254452 2.164774 1.088428 13 C 1.779511 2.639163 2.639193 3.815905 2.551853 14 C 1.779511 2.639163 2.639193 4.281165 3.757338 15 H 4.477601 5.254282 5.254452 3.414362 3.906352 16 H 5.993542 6.829237 6.829502 2.157630 3.415017 17 H 2.427967 2.704870 3.417100 4.203753 2.889108 18 H 2.427967 2.704870 3.417100 4.827782 4.441314 19 H 2.428097 3.417319 2.705238 4.827595 4.441190 6 7 8 9 10 6 C 0.000000 7 C 1.419188 0.000000 8 C 2.437256 1.393213 0.000000 9 C 2.794056 2.413683 1.402347 0.000000 10 H 2.161022 3.224994 4.441190 4.827595 0.000000 11 H 3.399212 3.883468 3.415017 2.157630 4.976408 12 H 2.158932 3.427753 3.906352 3.414362 2.868968 13 C 1.490554 2.460112 3.757338 4.281165 1.109904 14 C 2.460112 1.490554 2.551853 3.815905 3.482856 15 H 3.427753 2.158932 1.088428 2.164774 5.329114 16 H 3.883468 3.399212 2.158651 1.089420 5.899058 17 H 2.161160 3.225065 4.441314 4.827782 1.750364 18 H 3.225065 2.161160 2.889108 4.203753 4.400933 19 H 3.224995 2.161022 2.888868 4.203521 4.037926 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 C 4.704600 2.802371 0.000000 14 C 5.370317 4.618896 2.699010 0.000000 15 H 4.312291 4.994763 4.618896 2.802371 0.000000 16 H 2.485001 4.312291 5.370317 4.704600 2.486737 17 H 4.976633 2.869243 1.109959 3.482834 5.329215 18 H 5.899227 5.329215 3.482834 1.109959 2.869243 19 H 5.899058 5.329114 3.482856 1.109904 2.868968 16 17 18 19 16 H 0.000000 17 H 5.899227 0.000000 18 H 4.976633 4.037824 0.000000 19 H 4.976408 4.400933 1.750364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.807506 0.000000 0.000071 2 8 0 2.542909 0.000000 -1.245586 3 8 0 2.543201 0.000000 1.245327 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -0.698654 0.709594 0.000000 7 6 0 -0.698654 -0.709594 0.000000 8 6 0 -1.903610 -1.408967 0.000013 9 6 0 -3.112308 -0.697893 0.000001 10 1 0 0.781068 2.018963 0.875210 11 1 0 -4.055833 1.242500 -0.000083 12 1 0 -1.908944 2.497382 0.000034 13 6 0 0.647551 1.349505 0.000061 14 6 0 0.647551 -1.349505 0.000062 15 1 0 -1.908944 -2.497382 0.000035 16 1 0 -4.055833 -1.242500 -0.000083 17 1 0 0.781348 2.018912 -0.875153 18 1 0 0.781348 -2.018912 -0.875153 19 1 0 0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535871859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101645179101 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007353 0.000000004 -0.000146647 2 8 -0.000039824 -0.000000002 0.000071095 3 8 0.000031550 -0.000000009 0.000070654 4 6 0.000003460 0.000004561 -0.000005030 5 6 -0.000004711 0.000000177 0.000000157 6 6 0.000001287 0.000000196 -0.000001904 7 6 0.000001265 -0.000000196 -0.000001922 8 6 -0.000004721 -0.000000162 0.000000157 9 6 0.000003471 -0.000004573 -0.000005009 10 1 0.000008134 0.000006204 0.000009717 11 1 0.000000251 -0.000000506 0.000003361 12 1 0.000000350 -0.000000339 -0.000000812 13 6 0.000000591 -0.000001477 -0.000010076 14 6 0.000000613 0.000001486 -0.000010077 15 1 0.000000350 0.000000344 -0.000000813 16 1 0.000000255 0.000000505 0.000003360 17 1 -0.000008904 -0.000005548 0.000007034 18 1 -0.000008903 0.000005542 0.000007037 19 1 0.000008134 -0.000006207 0.000009717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146647 RMS 0.000024889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081066 RMS 0.000011090 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.16D-07 DEPred=-3.22D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02616 Eigenvalues --- 0.03176 0.03837 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92314 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62546740D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18754 -0.20167 -0.00439 0.03177 -0.01325 Iteration 1 RMS(Cart)= 0.00008302 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R2 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R3 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R4 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R5 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R6 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R7 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R8 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R9 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R10 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R11 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R12 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R13 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R14 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R15 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R16 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R17 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R19 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R20 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 A1 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 A2 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A3 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A4 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A5 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A6 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A7 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A8 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A9 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A10 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A11 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A12 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A14 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A15 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A16 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A17 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A18 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A19 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A20 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A21 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A22 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A23 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A24 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A27 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A28 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A29 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A32 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A33 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A34 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A35 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 D1 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D2 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D3 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D4 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D5 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D6 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D7 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D8 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D9 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D10 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D11 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D12 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D13 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D14 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D15 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D16 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D17 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D18 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D19 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D20 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D21 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D22 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D25 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D28 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D29 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D30 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D33 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D36 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D37 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D38 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D39 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D40 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D41 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D42 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D43 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D44 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D45 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D46 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D47 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D48 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D49 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D50 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D51 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D52 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D53 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D54 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.422789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,14) 1.7795 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3958 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0894 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4192 -DE/DX = 0.0 ! ! R11 R(6,13) 1.4906 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3932 -DE/DX = 0.0 ! ! R13 R(7,14) 1.4906 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4023 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0884 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0894 -DE/DX = 0.0 ! ! R17 R(10,13) 1.1099 -DE/DX = 0.0 ! ! R18 R(13,17) 1.11 -DE/DX = 0.0 ! ! R19 R(14,18) 1.11 -DE/DX = 0.0 ! ! R20 R(14,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.3527 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3527 -DE/DX = 0.0 ! ! A4 A(3,1,13) 109.364 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.364 -DE/DX = 0.0 ! ! A6 A(13,1,14) 98.6392 -DE/DX = 0.0 ! ! A7 A(5,4,9) 120.4682 -DE/DX = 0.0 ! ! A8 A(5,4,11) 119.5381 -DE/DX = 0.0 ! ! A9 A(9,4,11) 119.9938 -DE/DX = 0.0 ! ! A10 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A11 A(4,5,12) 120.1874 -DE/DX = 0.0 ! ! A12 A(6,5,12) 120.4122 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1315 -DE/DX = 0.0 ! ! A14 A(5,6,13) 124.4447 -DE/DX = 0.0 ! ! A15 A(7,6,13) 115.4238 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.1315 -DE/DX = 0.0 ! ! A17 A(6,7,14) 115.4238 -DE/DX = 0.0 ! ! A18 A(8,7,14) 124.4447 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.4004 -DE/DX = 0.0 ! ! A20 A(7,8,15) 120.4122 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.1874 -DE/DX = 0.0 ! ! A22 A(4,9,8) 120.4682 -DE/DX = 0.0 ! ! A23 A(4,9,16) 119.9938 -DE/DX = 0.0 ! ! A24 A(8,9,16) 119.5381 -DE/DX = 0.0 ! ! A25 A(1,13,6) 105.2566 -DE/DX = 0.0 ! ! A26 A(1,13,10) 112.2717 -DE/DX = 0.0 ! ! A27 A(1,13,17) 112.2587 -DE/DX = 0.0 ! ! A28 A(6,13,10) 111.5692 -DE/DX = 0.0 ! ! A29 A(6,13,17) 111.5769 -DE/DX = 0.0 ! ! A30 A(10,13,17) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,14,7) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,14,18) 112.2587 -DE/DX = 0.0 ! ! A33 A(1,14,19) 112.2717 -DE/DX = 0.0 ! ! A34 A(7,14,18) 111.5769 -DE/DX = 0.0 ! ! A35 A(7,14,19) 111.5692 -DE/DX = 0.0 ! ! A36 A(18,14,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(2,1,13,6) 114.1163 -DE/DX = 0.0 ! ! D2 D(2,1,13,10) -124.3176 -DE/DX = 0.0 ! ! D3 D(2,1,13,17) -7.4518 -DE/DX = 0.0 ! ! D4 D(3,1,13,6) -114.1365 -DE/DX = 0.0 ! ! D5 D(3,1,13,10) 7.4295 -DE/DX = 0.0 ! ! D6 D(3,1,13,17) 124.2954 -DE/DX = 0.0 ! ! D7 D(14,1,13,6) -0.002 -DE/DX = 0.0 ! ! D8 D(14,1,13,10) 121.5641 -DE/DX = 0.0 ! ! D9 D(14,1,13,17) -121.5701 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) -114.1164 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) 7.4517 -DE/DX = 0.0 ! ! D12 D(2,1,14,19) 124.3176 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) 114.1365 -DE/DX = 0.0 ! ! D14 D(3,1,14,18) -124.2954 -DE/DX = 0.0 ! ! D15 D(3,1,14,19) -7.4295 -DE/DX = 0.0 ! ! D16 D(13,1,14,7) 0.002 -DE/DX = 0.0 ! ! D17 D(13,1,14,18) 121.5701 -DE/DX = 0.0 ! ! D18 D(13,1,14,19) -121.5641 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0013 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 180.0056 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) 0.0058 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,16) 180.0045 -DE/DX = 0.0 ! ! D25 D(11,4,9,8) -180.0045 -DE/DX = 0.0 ! ! D26 D(11,4,9,16) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0012 -DE/DX = 0.0 ! ! D28 D(4,5,6,13) -179.9977 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) -180.0013 -DE/DX = 0.0 ! ! D30 D(12,5,6,13) 0.0022 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,14) -179.9968 -DE/DX = 0.0 ! ! D33 D(13,6,7,8) 179.9968 -DE/DX = 0.0 ! ! D34 D(13,6,7,14) 0.0 -DE/DX = 0.0 ! ! D35 D(5,6,13,1) 179.9981 -DE/DX = 0.0 ! ! D36 D(5,6,13,10) 57.976 -DE/DX = 0.0 ! ! D37 D(5,6,13,17) -57.9912 -DE/DX = 0.0 ! ! D38 D(7,6,13,1) 0.0014 -DE/DX = 0.0 ! ! D39 D(7,6,13,10) -122.0206 -DE/DX = 0.0 ! ! D40 D(7,6,13,17) 122.0121 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 0.0012 -DE/DX = 0.0 ! ! D42 D(6,7,8,15) 180.0013 -DE/DX = 0.0 ! ! D43 D(14,7,8,9) 179.9977 -DE/DX = 0.0 ! ! D44 D(14,7,8,15) -0.0022 -DE/DX = 0.0 ! ! D45 D(6,7,14,1) -0.0014 -DE/DX = 0.0 ! ! D46 D(6,7,14,18) -122.0121 -DE/DX = 0.0 ! ! D47 D(6,7,14,19) 122.0206 -DE/DX = 0.0 ! ! D48 D(8,7,14,1) -179.9981 -DE/DX = 0.0 ! ! D49 D(8,7,14,18) 57.9912 -DE/DX = 0.0 ! ! D50 D(8,7,14,19) -57.976 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) -0.0012 -DE/DX = 0.0 ! ! D52 D(7,8,9,16) -180.0056 -DE/DX = 0.0 ! ! D53 D(15,8,9,4) -180.0013 -DE/DX = 0.0 ! ! D54 D(15,8,9,16) -0.0058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.831555 0.409086 -0.137780 2 8 0 -0.999934 0.409089 -1.321370 3 8 0 -1.196654 0.409087 1.161762 4 6 0 -6.735953 1.106966 -0.526967 5 6 0 -5.531044 1.818043 -0.431356 6 6 0 -4.329860 1.118673 -0.336067 7 6 0 -4.329856 -0.300514 -0.336068 8 6 0 -5.531037 -0.999891 -0.431358 9 6 0 -6.735949 -0.288820 -0.526968 10 1 0 -2.924000 2.428045 0.653436 11 1 0 -7.676517 1.651571 -0.601675 12 1 0 -5.536366 2.906458 -0.431755 13 6 0 -2.987879 1.758588 -0.229531 14 6 0 -2.987872 -0.940422 -0.229534 15 1 0 -5.536353 -2.088305 -0.431759 16 1 0 -7.676510 -0.833430 -0.601677 17 1 0 -2.785281 2.427996 -1.091422 18 1 0 -2.785270 -1.609828 -1.091425 19 1 0 -2.923989 -1.609881 0.653433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446541 0.000000 3 O 1.446343 2.490912 0.000000 4 C 4.969066 5.832668 5.832896 0.000000 5 C 3.969580 4.827860 4.828056 1.402347 0.000000 6 C 2.604680 3.544395 3.544571 2.413683 1.393213 7 C 2.604680 3.544395 3.544571 2.794056 2.437256 8 C 3.969580 4.827860 4.828056 2.428953 2.817934 9 C 4.969066 5.832668 5.832896 1.395786 2.428953 10 H 2.428097 3.417319 2.705238 4.203521 2.888868 11 H 5.993542 6.829237 6.829502 1.089420 2.158651 12 H 4.477601 5.254282 5.254452 2.164774 1.088428 13 C 1.779511 2.639163 2.639193 3.815905 2.551853 14 C 1.779511 2.639163 2.639193 4.281165 3.757338 15 H 4.477601 5.254282 5.254452 3.414362 3.906352 16 H 5.993542 6.829237 6.829502 2.157630 3.415017 17 H 2.427967 2.704870 3.417100 4.203753 2.889108 18 H 2.427967 2.704870 3.417100 4.827782 4.441314 19 H 2.428097 3.417319 2.705238 4.827595 4.441190 6 7 8 9 10 6 C 0.000000 7 C 1.419188 0.000000 8 C 2.437256 1.393213 0.000000 9 C 2.794056 2.413683 1.402347 0.000000 10 H 2.161022 3.224994 4.441190 4.827595 0.000000 11 H 3.399212 3.883468 3.415017 2.157630 4.976408 12 H 2.158932 3.427753 3.906352 3.414362 2.868968 13 C 1.490554 2.460112 3.757338 4.281165 1.109904 14 C 2.460112 1.490554 2.551853 3.815905 3.482856 15 H 3.427753 2.158932 1.088428 2.164774 5.329114 16 H 3.883468 3.399212 2.158651 1.089420 5.899058 17 H 2.161160 3.225065 4.441314 4.827782 1.750364 18 H 3.225065 2.161160 2.889108 4.203753 4.400933 19 H 3.224995 2.161022 2.888868 4.203521 4.037926 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 C 4.704600 2.802371 0.000000 14 C 5.370317 4.618896 2.699010 0.000000 15 H 4.312291 4.994763 4.618896 2.802371 0.000000 16 H 2.485001 4.312291 5.370317 4.704600 2.486737 17 H 4.976633 2.869243 1.109959 3.482834 5.329215 18 H 5.899227 5.329215 3.482834 1.109959 2.869243 19 H 5.899058 5.329114 3.482856 1.109904 2.868968 16 17 18 19 16 H 0.000000 17 H 5.899227 0.000000 18 H 4.976633 4.037824 0.000000 19 H 4.976408 4.400933 1.750364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.807506 0.000000 0.000071 2 8 0 2.542909 0.000000 -1.245586 3 8 0 2.543201 0.000000 1.245327 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -0.698654 0.709594 0.000000 7 6 0 -0.698654 -0.709594 0.000000 8 6 0 -1.903610 -1.408967 0.000013 9 6 0 -3.112308 -0.697893 0.000001 10 1 0 0.781068 2.018963 0.875210 11 1 0 -4.055833 1.242500 -0.000083 12 1 0 -1.908944 2.497382 0.000034 13 6 0 0.647551 1.349505 0.000061 14 6 0 0.647551 -1.349505 0.000062 15 1 0 -1.908944 -2.497382 0.000035 16 1 0 -4.055833 -1.242500 -0.000083 17 1 0 0.781348 2.018912 -0.875153 18 1 0 0.781348 -2.018912 -0.875153 19 1 0 0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999858 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 2 1PX 0.05321 -0.13033 0.00088 0.25446 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 4 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 5 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 6 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 10 2 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 11 1PX -0.12027 0.03547 0.13609 -0.01123 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 13 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 14 3 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 15 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 17 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 18 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 19 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 20 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 21 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 22 5 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 23 1PX 0.03216 0.01606 -0.00049 -0.14982 0.05676 24 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 25 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 26 6 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 27 1PX 0.06148 -0.09871 -0.00070 -0.17684 -0.02740 28 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 29 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 30 7 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 31 1PX 0.06148 -0.09871 -0.00070 -0.17684 0.02740 32 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 33 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 34 8 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 35 1PX 0.03216 0.01606 -0.00049 -0.14982 -0.05676 36 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 37 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 38 9 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 39 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 40 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 41 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 42 10 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 43 11 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 44 12 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 45 13 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 46 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 47 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 48 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 49 14 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 50 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 51 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 52 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 53 15 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 54 16 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 55 17 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 2 1PX 0.00000 -0.20992 -0.00847 0.00000 -0.12891 3 1PY 0.20758 0.00000 0.00000 -0.21007 0.00000 4 1PZ 0.00000 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0.18922 -0.00583 -0.02923 25 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 26 6 C 1S 0.05263 -0.22495 -0.20015 0.24559 -0.06336 27 1PX 0.17187 0.19152 -0.07531 -0.09794 -0.11082 28 1PY 0.03516 0.05678 0.31934 0.15748 -0.09852 29 1PZ 0.00001 0.00001 0.00001 0.00000 -0.00001 30 7 C 1S -0.05263 -0.22495 -0.20015 -0.24559 -0.06336 31 1PX -0.17187 0.19152 -0.07531 0.09794 -0.11082 32 1PY 0.03516 -0.05678 -0.31934 0.15748 0.09852 33 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 34 8 C 1S 0.29562 -0.16074 0.30736 -0.07734 0.08780 35 1PX -0.13202 -0.17529 -0.02059 -0.32334 -0.06184 36 1PY 0.00996 -0.02236 -0.18922 -0.00583 0.02923 37 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 9 C 1S 0.24115 0.32270 -0.09273 0.28161 -0.06362 39 1PX 0.06918 -0.14486 0.11907 -0.05310 0.14104 40 1PY -0.16977 0.12247 -0.19274 -0.18931 -0.07427 41 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 42 10 H 1S 0.17969 0.10675 0.13436 -0.11077 -0.13515 43 11 H 1S -0.12169 0.18156 -0.04466 -0.21187 -0.08173 44 12 H 1S 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0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.07362 37 1PZ 0.00000 1.01697 38 9 C 1S 0.00000 0.00000 1.10575 39 1PX 0.00000 0.00000 0.00000 1.03959 40 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.99624 42 10 H 1S 0.00000 0.77289 43 11 H 1S 0.00000 0.00000 0.84885 44 12 H 1S 0.00000 0.00000 0.00000 0.84247 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.14666 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.15816 47 1PY 0.00000 1.23314 48 1PZ 0.00000 0.00000 1.25915 49 14 C 1S 0.00000 0.00000 0.00000 1.14666 50 1PX 0.00000 0.00000 0.00000 0.00000 1.15816 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.23314 52 1PZ 0.00000 1.25915 53 15 H 1S 0.00000 0.00000 0.84247 54 16 H 1S 0.00000 0.00000 0.00000 0.84885 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77286 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77286 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 S 1S 1.21566 2 1PX 0.65772 3 1PY 0.67442 4 1PZ 0.63878 5 1D 0 0.12834 6 1D+1 0.09426 7 1D-1 0.05866 8 1D+2 0.01415 9 1D-2 0.07360 10 2 O 1S 1.87850 11 1PX 1.72651 12 1PY 1.83956 13 1PZ 1.47969 14 3 O 1S 1.87841 15 1PX 1.72633 16 1PY 1.83948 17 1PZ 1.47989 18 4 C 1S 1.10575 19 1PX 1.03959 20 1PY 0.99563 21 1PZ 0.99624 22 5 C 1S 1.10634 23 1PX 0.97272 24 1PY 1.07362 25 1PZ 1.01697 26 6 C 1S 1.08286 27 1PX 0.92099 28 1PY 0.94869 29 1PZ 1.00443 30 7 C 1S 1.08286 31 1PX 0.92099 32 1PY 0.94869 33 1PZ 1.00443 34 8 C 1S 1.10634 35 1PX 0.97272 36 1PY 1.07362 37 1PZ 1.01697 38 9 C 1S 1.10575 39 1PX 1.03959 40 1PY 0.99563 41 1PZ 0.99624 42 10 H 1S 0.77289 43 11 H 1S 0.84885 44 12 H 1S 0.84247 45 13 C 1S 1.14666 46 1PX 1.15816 47 1PY 1.23314 48 1PZ 1.25915 49 14 C 1S 1.14666 50 1PX 1.15816 51 1PY 1.23314 52 1PZ 1.25915 53 15 H 1S 0.84247 54 16 H 1S 0.84885 55 17 H 1S 0.77286 56 18 H 1S 0.77286 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924259 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.956972 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137211 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772861 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 S 2.444420 2 O -0.924259 3 O -0.924114 4 C -0.137211 5 C -0.169651 6 C 0.043028 7 C 0.043028 8 C -0.169651 9 C -0.137211 10 H 0.227112 11 H 0.151145 12 H 0.157525 13 C -0.797111 14 C -0.797111 15 H 0.157525 16 H 0.151145 17 H 0.227139 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444420 2 O -0.924259 3 O -0.924114 4 C 0.013934 5 C -0.012125 6 C 0.043028 7 C 0.043028 8 C -0.012125 9 C 0.013934 13 C -0.342860 14 C -0.342860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535871859D+02 E-N=-6.097491834927D+02 KE=-3.445633083906D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633083906D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|GCW114|06-Feb-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||chelate_product_opt_02||0,1|S,-1.8315553584,0.40908 59281,-0.1377795176|O,-0.9999343204,0.4090890235,-1.3213698895|O,-1.19 66540251,0.4090867011,1.1617624873|C,-6.7359529455,1.1069663454,-0.526 9670194|C,-5.5310441114,1.8180432153,-0.4313558857|C,-4.3298599121,1.1 186733189,-0.3360668007|C,-4.3298561467,-0.300514451,-0.3360678504|C,- 5.531036646,-0.9998905652,-0.4313581159|C,-6.7359492481,-0.2888199012, -0.5269682162|H,-2.9239996801,2.4280452947,0.6534364625|H,-7.676516774 8,1.651571231,-0.6016747519|H,-5.5363657964,2.9064579082,-0.4317554763 |C,-2.9878793676,1.7585876945,-0.229531462|C,-2.987872222,-0.940421865 3,-0.2295335682|H,-5.5363525789,-2.0883052911,-0.4317594057|H,-7.67651 02051,-0.8334296268,-0.6016768872|H,-2.785280601,2.4279963284,-1.09142 16159|H,-2.7852699104,-1.6098279124,-1.0914249027|H,-2.9239889301,-1.6 098805761,0.6534332354||Version=EM64W-G09RevD.01|State=1-A|HF=-0.10164 52|RMSD=4.215e-009|RMSF=2.489e-005|Dipole=-2.189382,-0.0000057,-0.1728 946|PG=C01 [X(C8H8O2S1)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 15:51:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" ---------------------- chelate_product_opt_02 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.8315553584,0.4090859281,-0.1377795176 O,0,-0.9999343204,0.4090890235,-1.3213698895 O,0,-1.1966540251,0.4090867011,1.1617624873 C,0,-6.7359529455,1.1069663454,-0.5269670194 C,0,-5.5310441114,1.8180432153,-0.4313558857 C,0,-4.3298599121,1.1186733189,-0.3360668007 C,0,-4.3298561467,-0.300514451,-0.3360678504 C,0,-5.531036646,-0.9998905652,-0.4313581159 C,0,-6.7359492481,-0.2888199012,-0.5269682162 H,0,-2.9239996801,2.4280452947,0.6534364625 H,0,-7.6765167748,1.651571231,-0.6016747519 H,0,-5.5363657964,2.9064579082,-0.4317554763 C,0,-2.9878793676,1.7585876945,-0.229531462 C,0,-2.987872222,-0.9404218653,-0.2295335682 H,0,-5.5363525789,-2.0883052911,-0.4317594057 H,0,-7.6765102051,-0.8334296268,-0.6016768872 H,0,-2.785280601,2.4279963284,-1.0914216159 H,0,-2.7852699104,-1.6098279124,-1.0914249027 H,0,-2.9239889301,-1.6098805761,0.6534332354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4463 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.7795 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.7795 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4023 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3958 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4192 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.4906 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3932 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.4906 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4023 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.11 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.869 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.3527 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.3527 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 109.364 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.364 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 98.6392 calculate D2E/DX2 analytically ! ! A7 A(5,4,9) 120.4682 calculate D2E/DX2 analytically ! ! A8 A(5,4,11) 119.5381 calculate D2E/DX2 analytically ! ! A9 A(9,4,11) 119.9938 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A11 A(4,5,12) 120.1874 calculate D2E/DX2 analytically ! ! A12 A(6,5,12) 120.4122 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1315 calculate D2E/DX2 analytically ! ! A14 A(5,6,13) 124.4447 calculate D2E/DX2 analytically ! ! A15 A(7,6,13) 115.4238 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 120.1315 calculate D2E/DX2 analytically ! ! A17 A(6,7,14) 115.4238 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 124.4447 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 119.4004 calculate D2E/DX2 analytically ! ! A20 A(7,8,15) 120.4122 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.1874 calculate D2E/DX2 analytically ! ! A22 A(4,9,8) 120.4682 calculate D2E/DX2 analytically ! ! A23 A(4,9,16) 119.9938 calculate D2E/DX2 analytically ! ! A24 A(8,9,16) 119.5381 calculate D2E/DX2 analytically ! ! A25 A(1,13,6) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(1,13,10) 112.2717 calculate D2E/DX2 analytically ! ! A27 A(1,13,17) 112.2587 calculate D2E/DX2 analytically ! ! A28 A(6,13,10) 111.5692 calculate D2E/DX2 analytically ! ! A29 A(6,13,17) 111.5769 calculate D2E/DX2 analytically ! ! A30 A(10,13,17) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(1,14,7) 105.2566 calculate D2E/DX2 analytically ! ! A32 A(1,14,18) 112.2587 calculate D2E/DX2 analytically ! ! A33 A(1,14,19) 112.2717 calculate D2E/DX2 analytically ! ! A34 A(7,14,18) 111.5769 calculate D2E/DX2 analytically ! ! A35 A(7,14,19) 111.5692 calculate D2E/DX2 analytically ! ! A36 A(18,14,19) 104.0913 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,6) 114.1163 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,10) -124.3176 calculate D2E/DX2 analytically ! ! D3 D(2,1,13,17) -7.4518 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,6) -114.1365 calculate D2E/DX2 analytically ! ! D5 D(3,1,13,10) 7.4295 calculate D2E/DX2 analytically ! ! D6 D(3,1,13,17) 124.2954 calculate D2E/DX2 analytically ! ! D7 D(14,1,13,6) -0.002 calculate D2E/DX2 analytically ! ! D8 D(14,1,13,10) 121.5641 calculate D2E/DX2 analytically ! ! D9 D(14,1,13,17) -121.5701 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) -114.1164 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) 7.4517 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,19) 124.3176 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) 114.1365 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,18) -124.2954 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,19) -7.4295 calculate D2E/DX2 analytically ! ! D16 D(13,1,14,7) 0.002 calculate D2E/DX2 analytically ! ! D17 D(13,1,14,18) 121.5701 calculate D2E/DX2 analytically ! ! D18 D(13,1,14,19) -121.5641 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,12) -179.9987 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.9944 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,12) 0.0058 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,16) -179.9955 calculate D2E/DX2 analytically ! ! D25 D(11,4,9,8) 179.9955 calculate D2E/DX2 analytically ! ! D26 D(11,4,9,16) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,13) -179.9977 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 179.9987 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,13) 0.0022 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,14) -179.9968 calculate D2E/DX2 analytically ! ! D33 D(13,6,7,8) 179.9968 calculate D2E/DX2 analytically ! ! D34 D(13,6,7,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,6,13,1) 179.9981 calculate D2E/DX2 analytically ! ! D36 D(5,6,13,10) 57.976 calculate D2E/DX2 analytically ! ! D37 D(5,6,13,17) -57.9912 calculate D2E/DX2 analytically ! ! D38 D(7,6,13,1) 0.0014 calculate D2E/DX2 analytically ! ! D39 D(7,6,13,10) -122.0206 calculate D2E/DX2 analytically ! ! D40 D(7,6,13,17) 122.0121 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 0.0012 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,15) -179.9987 calculate D2E/DX2 analytically ! ! D43 D(14,7,8,9) 179.9977 calculate D2E/DX2 analytically ! ! D44 D(14,7,8,15) -0.0022 calculate D2E/DX2 analytically ! ! D45 D(6,7,14,1) -0.0014 calculate D2E/DX2 analytically ! ! D46 D(6,7,14,18) -122.0121 calculate D2E/DX2 analytically ! ! D47 D(6,7,14,19) 122.0206 calculate D2E/DX2 analytically ! ! D48 D(8,7,14,1) -179.9981 calculate D2E/DX2 analytically ! ! D49 D(8,7,14,18) 57.9912 calculate D2E/DX2 analytically ! ! D50 D(8,7,14,19) -57.976 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,4) -0.0012 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,16) 179.9944 calculate D2E/DX2 analytically ! ! D53 D(15,8,9,4) 179.9987 calculate D2E/DX2 analytically ! ! D54 D(15,8,9,16) -0.0058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.831555 0.409086 -0.137780 2 8 0 -0.999934 0.409089 -1.321370 3 8 0 -1.196654 0.409087 1.161762 4 6 0 -6.735953 1.106966 -0.526967 5 6 0 -5.531044 1.818043 -0.431356 6 6 0 -4.329860 1.118673 -0.336067 7 6 0 -4.329856 -0.300514 -0.336068 8 6 0 -5.531037 -0.999891 -0.431358 9 6 0 -6.735949 -0.288820 -0.526968 10 1 0 -2.924000 2.428045 0.653436 11 1 0 -7.676517 1.651571 -0.601675 12 1 0 -5.536366 2.906458 -0.431755 13 6 0 -2.987879 1.758588 -0.229531 14 6 0 -2.987872 -0.940422 -0.229534 15 1 0 -5.536353 -2.088305 -0.431759 16 1 0 -7.676510 -0.833430 -0.601677 17 1 0 -2.785281 2.427996 -1.091422 18 1 0 -2.785270 -1.609828 -1.091425 19 1 0 -2.923989 -1.609881 0.653433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446541 0.000000 3 O 1.446343 2.490912 0.000000 4 C 4.969066 5.832668 5.832896 0.000000 5 C 3.969580 4.827860 4.828056 1.402347 0.000000 6 C 2.604680 3.544395 3.544571 2.413683 1.393213 7 C 2.604680 3.544395 3.544571 2.794056 2.437256 8 C 3.969580 4.827860 4.828056 2.428953 2.817934 9 C 4.969066 5.832668 5.832896 1.395786 2.428953 10 H 2.428097 3.417319 2.705238 4.203521 2.888868 11 H 5.993542 6.829237 6.829502 1.089420 2.158651 12 H 4.477601 5.254282 5.254452 2.164774 1.088428 13 C 1.779511 2.639163 2.639193 3.815905 2.551853 14 C 1.779511 2.639163 2.639193 4.281165 3.757338 15 H 4.477601 5.254282 5.254452 3.414362 3.906352 16 H 5.993542 6.829237 6.829502 2.157630 3.415017 17 H 2.427967 2.704870 3.417100 4.203753 2.889108 18 H 2.427967 2.704870 3.417100 4.827782 4.441314 19 H 2.428097 3.417319 2.705238 4.827595 4.441190 6 7 8 9 10 6 C 0.000000 7 C 1.419188 0.000000 8 C 2.437256 1.393213 0.000000 9 C 2.794056 2.413683 1.402347 0.000000 10 H 2.161022 3.224994 4.441190 4.827595 0.000000 11 H 3.399212 3.883468 3.415017 2.157630 4.976408 12 H 2.158932 3.427753 3.906352 3.414362 2.868968 13 C 1.490554 2.460112 3.757338 4.281165 1.109904 14 C 2.460112 1.490554 2.551853 3.815905 3.482856 15 H 3.427753 2.158932 1.088428 2.164774 5.329114 16 H 3.883468 3.399212 2.158651 1.089420 5.899058 17 H 2.161160 3.225065 4.441314 4.827782 1.750364 18 H 3.225065 2.161160 2.889108 4.203753 4.400933 19 H 3.224995 2.161022 2.888868 4.203521 4.037926 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 C 4.704600 2.802371 0.000000 14 C 5.370317 4.618896 2.699010 0.000000 15 H 4.312291 4.994763 4.618896 2.802371 0.000000 16 H 2.485001 4.312291 5.370317 4.704600 2.486737 17 H 4.976633 2.869243 1.109959 3.482834 5.329215 18 H 5.899227 5.329215 3.482834 1.109959 2.869243 19 H 5.899058 5.329114 3.482856 1.109904 2.868968 16 17 18 19 16 H 0.000000 17 H 5.899227 0.000000 18 H 4.976633 4.037824 0.000000 19 H 4.976408 4.400933 1.750364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 1.807506 0.000000 0.000071 2 8 0 2.542909 0.000000 -1.245586 3 8 0 2.543201 0.000000 1.245327 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -0.698654 0.709594 0.000000 7 6 0 -0.698654 -0.709594 0.000000 8 6 0 -1.903610 -1.408967 0.000013 9 6 0 -3.112308 -0.697893 0.000001 10 1 0 0.781068 2.018963 0.875210 11 1 0 -4.055833 1.242500 -0.000083 12 1 0 -1.908944 2.497382 0.000034 13 6 0 0.647551 1.349505 0.000061 14 6 0 0.647551 -1.349505 0.000062 15 1 0 -1.908944 -2.497382 0.000035 16 1 0 -4.055833 -1.242500 -0.000083 17 1 0 0.781348 2.018912 -0.875153 18 1 0 0.781348 -2.018912 -0.875153 19 1 0 0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.415690530132 -0.000000024231 0.000135043824 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 4.805401532900 -0.000000189656 -2.353815703144 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 4.805953891572 0.000000249219 2.353326695471 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -5.881409597356 1.318826922398 0.000001382101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -3.597301098901 2.662561548919 0.000024655764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -1.320264129699 1.340938080394 0.000000678271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -1.320264140891 -1.340938135853 0.000000889467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -3.597301163812 -2.662561556776 0.000024801816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 -5.881409643976 -1.318826823599 0.000001280906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 1.476003784008 3.815286973554 1.653907744322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -7.664412913552 2.347985625695 -0.000155926604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -3.607380517707 4.719367263650 0.000065184565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 45 - 48 1.223693317906 2.550194408702 0.000116150568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 49 - 52 1.223693251216 -2.550194489374 0.000116347442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 53 - 53 -3.607380657271 -4.719367281724 0.000065489957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 -7.664413021778 -2.347985435635 -0.000156113417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.476533507749 3.815191045886 -1.653800030839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.476533388486 -3.815190941890 -1.653799992450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.476003785249 -3.815287067203 1.653907886661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535871859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelate_product_opt_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.101645179100 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 2 1PX 0.05321 -0.13033 0.00088 0.25446 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 4 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 5 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 6 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 10 2 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 11 1PX -0.12027 0.03547 0.13609 -0.01123 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 13 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 14 3 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 15 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 17 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 18 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 19 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 20 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 21 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 22 5 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 23 1PX 0.03216 0.01606 -0.00049 -0.14982 0.05676 24 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 25 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 26 6 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 27 1PX 0.06148 -0.09871 -0.00070 -0.17684 -0.02740 28 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 29 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 30 7 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 31 1PX 0.06148 -0.09871 -0.00070 -0.17684 0.02740 32 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 33 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 34 8 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 35 1PX 0.03216 0.01606 -0.00049 -0.14982 -0.05676 36 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 37 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 38 9 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 39 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 40 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 41 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 42 10 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 43 11 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 44 12 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 45 13 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 46 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 47 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 48 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 49 14 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 50 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 51 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 52 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 53 15 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 54 16 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 55 17 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 2 1PX 0.00000 -0.20992 -0.00847 0.00000 -0.12891 3 1PY 0.20758 0.00000 0.00000 -0.21007 0.00000 4 1PZ 0.00000 0.00009 0.00001 0.00000 0.00002 5 1D 0 0.00000 -0.04122 -0.00724 0.00000 -0.01806 6 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 7 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 8 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 9 1D-2 -0.03248 0.00000 0.00000 0.02235 0.00000 10 2 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 11 1PX 0.00000 -0.03442 -0.00709 0.00000 -0.13474 12 1PY 0.05629 0.00000 0.00000 -0.08293 0.00000 13 1PZ 0.00000 -0.03050 0.00386 0.00000 0.16289 14 3 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 15 1PX 0.00000 -0.03447 -0.00710 0.00000 -0.13486 16 1PY 0.05631 0.00000 0.00000 -0.08297 0.00000 17 1PZ 0.00000 0.03047 -0.00386 0.00000 -0.16292 18 4 C 1S -0.24115 0.32270 -0.09273 -0.28161 -0.06362 19 1PX -0.06918 -0.14486 0.11907 0.05310 0.14104 20 1PY -0.16977 -0.12247 0.19274 -0.18931 0.07427 21 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 22 5 C 1S -0.29562 -0.16074 0.30736 0.07734 0.08780 23 1PX 0.13202 -0.17529 -0.02059 0.32334 -0.06184 24 1PY 0.00996 0.02236 0.18922 -0.00583 -0.02923 25 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 26 6 C 1S 0.05263 -0.22495 -0.20015 0.24559 -0.06336 27 1PX 0.17187 0.19152 -0.07531 -0.09794 -0.11082 28 1PY 0.03516 0.05678 0.31934 0.15748 -0.09852 29 1PZ 0.00001 0.00001 0.00001 0.00000 -0.00001 30 7 C 1S -0.05263 -0.22495 -0.20015 -0.24559 -0.06336 31 1PX -0.17187 0.19152 -0.07531 0.09794 -0.11082 32 1PY 0.03516 -0.05678 -0.31934 0.15748 0.09852 33 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 34 8 C 1S 0.29562 -0.16074 0.30736 -0.07734 0.08780 35 1PX -0.13202 -0.17529 -0.02059 -0.32334 -0.06184 36 1PY 0.00996 -0.02236 -0.18922 -0.00583 0.02923 37 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 9 C 1S 0.24115 0.32270 -0.09273 0.28161 -0.06362 39 1PX 0.06918 -0.14486 0.11907 -0.05310 0.14104 40 1PY -0.16977 0.12247 -0.19274 -0.18931 -0.07427 41 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 42 10 H 1S 0.17969 0.10675 0.13436 -0.11077 -0.13515 43 11 H 1S -0.12169 0.18156 -0.04466 -0.21187 -0.08173 44 12 H 1S -0.12763 -0.05764 0.25066 0.02971 0.02039 45 13 C 1S 0.38425 0.24470 0.16189 -0.17555 -0.14976 46 1PX 0.02044 0.09926 0.06434 -0.20999 0.18813 47 1PY 0.02815 -0.01702 0.16500 -0.04846 -0.22168 48 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 49 14 C 1S -0.38425 0.24470 0.16189 0.17555 -0.14976 50 1PX -0.02044 0.09926 0.06434 0.20999 0.18813 51 1PY 0.02815 0.01702 -0.16500 -0.04846 0.22168 52 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 53 15 H 1S 0.12763 -0.05764 0.25066 -0.02971 0.02039 54 16 H 1S 0.12169 0.18156 -0.04466 0.21187 -0.08173 55 17 H 1S 0.17968 0.10674 0.13433 -0.11079 -0.13510 56 18 H 1S -0.17968 0.10674 0.13433 0.11079 -0.13510 57 19 H 1S -0.17969 0.10675 0.13436 0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 S 1S -0.00400 0.00000 0.00004 0.09694 0.00000 2 1PX -0.05859 0.00000 0.00002 0.22274 0.00000 3 1PY 0.00000 0.22148 0.00000 0.00000 -0.34348 4 1PZ 0.00000 0.00000 0.16705 -0.00007 0.00000 5 1D 0 0.00334 0.00000 0.00002 0.01831 0.00000 6 1D+1 0.00000 0.00000 -0.02438 0.00002 0.00000 7 1D-1 0.00000 0.00001 0.00000 0.00000 0.00002 8 1D+2 0.02079 0.00000 0.00000 0.01945 0.00000 9 1D-2 0.00000 0.00580 0.00000 0.00000 0.00293 10 2 O 1S 0.04988 0.00000 0.18784 -0.21680 0.00000 11 1PX -0.00500 0.00000 0.17022 -0.00458 0.00000 12 1PY 0.00000 0.16429 0.00000 0.00000 -0.28695 13 1PZ -0.03615 0.00000 -0.08915 0.28208 0.00000 14 3 O 1S 0.04988 0.00000 -0.18790 -0.21678 0.00000 15 1PX -0.00499 0.00000 -0.17036 -0.00458 0.00000 16 1PY 0.00000 0.16441 0.00000 0.00000 -0.28705 17 1PZ 0.03616 0.00000 -0.08919 -0.28220 0.00000 18 4 C 1S 0.02046 -0.19510 0.00000 0.00061 -0.05042 19 1PX -0.23822 0.16058 -0.00007 -0.31850 -0.12781 20 1PY 0.24113 -0.10136 -0.00005 -0.15399 0.00228 21 1PZ -0.00002 0.00001 0.08117 -0.00004 0.00002 22 5 C 1S 0.07110 0.18958 -0.00001 -0.02935 -0.02305 23 1PX -0.06022 0.00754 0.00008 0.33086 -0.04597 24 1PY 0.29968 0.21579 0.00001 0.06104 0.37273 25 1PZ 0.00000 0.00000 0.14016 -0.00004 0.00008 26 6 C 1S 0.06703 -0.18957 0.00001 0.09026 -0.10920 27 1PX 0.20887 -0.16464 -0.00004 -0.14147 0.15260 28 1PY -0.02675 -0.08512 0.00005 0.17984 -0.01107 29 1PZ 0.00000 -0.00001 0.27423 -0.00007 0.00014 30 7 C 1S 0.06703 0.18957 0.00001 0.09026 0.10920 31 1PX 0.20887 0.16464 -0.00004 -0.14147 -0.15260 32 1PY 0.02675 -0.08512 -0.00005 -0.17984 -0.01107 33 1PZ 0.00000 0.00001 0.27423 -0.00007 -0.00014 34 8 C 1S 0.07110 -0.18958 -0.00001 -0.02935 0.02305 35 1PX -0.06022 -0.00754 0.00008 0.33086 0.04597 36 1PY -0.29968 0.21579 -0.00001 -0.06104 0.37273 37 1PZ 0.00000 0.00000 0.14016 -0.00004 -0.00008 38 9 C 1S 0.02046 0.19510 0.00000 0.00061 0.05042 39 1PX -0.23822 -0.16058 -0.00007 -0.31850 0.12781 40 1PY -0.24113 -0.10136 0.00005 0.15399 0.00228 41 1PZ -0.00002 -0.00001 0.08117 -0.00004 -0.00002 42 10 H 1S -0.14227 0.04331 0.22777 0.01225 0.09002 43 11 H 1S 0.22355 -0.22920 0.00002 0.13612 0.05306 44 12 H 1S 0.22663 0.24504 0.00000 0.02681 0.25638 45 13 C 1S -0.09139 -0.03116 -0.00004 -0.05939 0.02787 46 1PX -0.15539 0.31265 -0.00006 -0.07525 -0.16513 47 1PY -0.23936 0.08008 0.00000 0.12271 0.22398 48 1PZ -0.00002 -0.00004 0.45639 -0.00011 0.00058 49 14 C 1S -0.09139 0.03116 -0.00004 -0.05939 -0.02787 50 1PX -0.15539 -0.31265 -0.00006 -0.07525 0.16513 51 1PY 0.23936 0.08008 0.00000 -0.12271 0.22398 52 1PZ -0.00002 0.00004 0.45639 -0.00011 -0.00058 53 15 H 1S 0.22663 -0.24504 0.00000 0.02681 -0.25638 54 16 H 1S 0.22355 0.22920 0.00002 0.13612 -0.05306 55 17 H 1S -0.14226 0.04339 -0.22782 0.01235 0.08937 56 18 H 1S -0.14226 -0.04339 -0.22782 0.01235 -0.08937 57 19 H 1S -0.14227 -0.04331 0.22777 0.01225 -0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 S 1S 0.00000 -0.04908 0.00000 0.03812 0.00024 2 1PX 0.00000 0.23322 0.00000 -0.26959 -0.00115 3 1PY 0.00031 0.00000 -0.24891 0.00000 0.00000 4 1PZ 0.00000 -0.00005 0.00000 0.00125 -0.27787 5 1D 0 0.00000 -0.01455 0.00000 0.01377 0.00004 6 1D+1 0.00000 0.00001 0.00000 0.00038 -0.09794 7 1D-1 0.05496 0.00000 -0.00005 0.00000 0.00000 8 1D+2 0.00000 0.01248 0.00000 -0.06502 -0.00028 9 1D-2 0.00002 0.00000 0.01818 0.00000 0.00000 10 2 O 1S 0.00000 -0.09322 0.00000 0.11296 -0.28081 11 1PX 0.00000 0.11910 0.00000 -0.16547 -0.35054 12 1PY -0.09678 0.00000 -0.21108 0.00000 0.00000 13 1PZ 0.00000 0.20344 0.00000 -0.30678 0.38762 14 3 O 1S 0.00000 -0.09321 0.00000 0.11059 0.28173 15 1PX 0.00000 0.11919 0.00000 -0.16856 0.34946 16 1PY 0.09736 0.00000 -0.21139 0.00000 0.00000 17 1PZ 0.00000 -0.20360 0.00000 0.30383 0.39004 18 4 C 1S 0.00004 -0.02235 0.01819 -0.04700 -0.00020 19 1PX 0.00020 -0.05560 0.16792 -0.23341 -0.00102 20 1PY -0.00001 0.36921 -0.01431 0.09813 0.00037 21 1PZ 0.02318 0.00000 0.00000 -0.00062 0.13629 22 5 C 1S 0.00004 -0.03625 0.03194 0.01222 0.00006 23 1PX 0.00003 -0.17986 -0.01608 0.17068 0.00077 24 1PY -0.00045 -0.05042 -0.28756 -0.01822 -0.00006 25 1PZ 0.07018 0.00001 -0.00002 -0.00070 0.15907 26 6 C 1S 0.00007 0.06410 -0.05013 0.00463 0.00001 27 1PX -0.00023 -0.02988 -0.20993 -0.29196 -0.00127 28 1PY -0.00001 -0.31987 -0.02290 -0.10465 -0.00043 29 1PZ 0.12908 0.00003 -0.00004 -0.00085 0.19564 30 7 C 1S -0.00007 0.06410 0.05013 0.00463 0.00001 31 1PX 0.00023 -0.02988 0.20993 -0.29196 -0.00127 32 1PY -0.00001 0.31987 -0.02290 0.10465 0.00043 33 1PZ -0.12908 0.00003 0.00004 -0.00085 0.19564 34 8 C 1S -0.00004 -0.03625 -0.03194 0.01222 0.00006 35 1PX -0.00003 -0.17986 0.01608 0.17068 0.00077 36 1PY -0.00045 0.05042 -0.28756 0.01822 0.00006 37 1PZ -0.07018 0.00001 0.00002 -0.00070 0.15907 38 9 C 1S -0.00004 -0.02235 -0.01819 -0.04700 -0.00020 39 1PX -0.00020 -0.05560 -0.16792 -0.23341 -0.00102 40 1PY -0.00001 -0.36921 -0.01431 -0.09813 -0.00037 41 1PZ -0.02318 0.00000 0.00000 -0.00062 0.13629 42 10 H 1S 0.28837 0.11611 0.16301 0.03490 0.06248 43 11 H 1S -0.00011 0.15842 -0.10310 0.16168 0.00068 44 12 H 1S -0.00030 -0.05151 -0.18785 -0.00673 -0.00001 45 13 C 1S -0.00004 0.01614 -0.00615 -0.00749 -0.00003 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51 1PY 1.23314 52 1PZ 1.25915 53 15 H 1S 0.84247 54 16 H 1S 0.84885 55 17 H 1S 0.77286 56 18 H 1S 0.77286 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924259 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.956972 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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0.842475 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772861 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 S 2.444420 2 O -0.924259 3 O -0.924114 4 C -0.137211 5 C -0.169651 6 C 0.043028 7 C 0.043028 8 C -0.169651 9 C -0.137211 10 H 0.227112 11 H 0.151145 12 H 0.157525 13 C -0.797111 14 C -0.797111 15 H 0.157525 16 H 0.151145 17 H 0.227139 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444420 2 O -0.924259 3 O -0.924114 4 C 0.013934 5 C -0.012125 6 C 0.043028 7 C 0.043028 8 C -0.012125 9 C 0.013934 13 C -0.342860 14 C -0.342860 APT charges: 1 1 S 3.461497 2 O -1.257621 3 O -1.257627 4 C -0.187364 5 C -0.190069 6 C 0.135116 7 C 0.135116 8 C -0.190069 9 C -0.187364 10 H 0.271822 11 H 0.190318 12 H 0.187810 13 C -1.152565 14 C -1.152565 15 H 0.187810 16 H 0.190318 17 H 0.271849 18 H 0.271849 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.461497 2 O -1.257621 3 O -1.257627 4 C 0.002955 5 C -0.002259 6 C 0.135116 7 C 0.135116 8 C -0.002259 9 C 0.002955 13 C -0.608894 14 C -0.608894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535871859D+02 E-N=-6.097491835039D+02 KE=-3.445633083545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633083545D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8246 -0.9760 -0.0868 -0.0094 0.4727 1.7092 Low frequencies --- 51.5820 127.8421 230.4199 Diagonal vibrational polarizability: 47.8227863 41.0217707 108.7765627 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5820 127.8421 230.4199 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 2 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 3 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 7 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 8 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 9 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 10 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 16 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 17 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.22 0.00 0.42 0.00 0.16 0.00 0.23 0.00 3 8 0.00 -0.22 0.00 0.42 0.00 -0.16 0.00 0.23 0.00 4 6 0.00 0.00 0.04 -0.24 0.00 0.00 0.07 0.16 0.00 5 6 0.00 0.00 0.02 -0.21 -0.03 0.00 0.16 -0.04 0.00 6 6 0.00 0.00 -0.03 -0.17 -0.01 0.00 0.03 -0.25 0.00 7 6 0.00 0.00 0.03 -0.17 0.01 0.00 -0.03 -0.25 0.00 8 6 0.00 0.00 -0.02 -0.21 0.03 0.00 -0.16 -0.04 0.00 9 6 0.00 0.00 -0.04 -0.24 0.00 0.00 -0.07 0.16 0.00 10 1 0.03 0.24 -0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 11 1 0.00 0.00 0.09 -0.22 0.02 0.00 0.14 0.28 0.00 12 1 0.00 0.00 0.03 -0.21 -0.03 0.00 0.37 -0.04 0.00 13 6 0.00 0.00 -0.18 -0.08 -0.12 0.00 -0.05 -0.16 0.00 14 6 0.00 0.00 0.18 -0.08 0.12 0.00 0.05 -0.16 0.00 15 1 0.00 0.00 -0.03 -0.21 0.03 0.00 -0.37 -0.04 0.00 16 1 0.00 0.00 -0.09 -0.22 -0.02 0.00 -0.14 0.28 0.00 17 1 -0.03 -0.24 -0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 18 1 0.03 -0.24 0.38 -0.10 0.11 0.00 0.10 -0.13 0.00 19 1 -0.03 0.24 0.38 -0.10 0.11 0.00 0.10 -0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 2 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 3 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 8 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 10 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 15 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 16 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 17 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9640 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 3 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 7 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 8 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 9 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 10 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 11 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 14 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 15 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 16 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 17 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 18 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 3 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 4 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 5 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 6 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 7 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 8 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 9 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 10 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 11 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 14 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 16 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 17 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 18 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6594 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 2 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 3 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.03 0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 5 6 -0.03 0.06 0.00 0.05 0.24 0.00 -0.05 0.01 0.00 6 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 7 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 8 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 9 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 10 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 11 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 12 1 -0.04 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 13 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 14 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 15 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 16 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 17 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 18 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 19 20 21 A A A Frequencies -- 874.6259 885.0647 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 0.02 6 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 0.05 7 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 0.05 8 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 10 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 0.06 -0.39 0.18 11 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 0.29 12 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 -0.07 13 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 -0.15 14 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 -0.15 15 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 -0.07 16 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 0.29 17 1 0.07 -0.32 -0.16 0.37 0.08 0.03 -0.06 0.39 0.18 18 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 -0.06 -0.39 0.18 19 1 0.07 0.32 0.16 0.37 -0.08 -0.03 0.06 0.39 0.18 22 23 24 A A A Frequencies -- 913.2306 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 6 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 8 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 9 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 10 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 11 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 12 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 13 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 16 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 17 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 18 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 19 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4300 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 3 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 6 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 7 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 8 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 9 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.10 -0.07 0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 11 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 14 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 16 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 -0.12 -0.07 -0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 18 1 -0.12 0.07 -0.05 0.48 0.00 0.05 0.49 0.02 0.04 19 1 -0.10 0.07 0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2886 1136.9221 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8471 16.4574 7.7238 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 7 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 8 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 9 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 10 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 11 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 13 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 14 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 16 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 17 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 18 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6438 29.9622 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 10 1 0.33 -0.26 0.10 0.18 -0.34 0.26 -0.19 0.34 -0.27 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 14 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 15 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 16 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 17 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 19 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4375 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5472 291.7949 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 6 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 7 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 8 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 9 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 10 1 -0.39 -0.14 0.18 -0.14 -0.16 0.16 -0.39 -0.09 0.15 11 1 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 13 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 14 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 15 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 16 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 0.00 17 1 -0.39 -0.14 -0.18 -0.14 -0.16 -0.16 -0.39 -0.09 -0.15 18 1 0.39 -0.14 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 19 1 0.39 -0.14 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.0960 1288.6221 1374.3367 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9259 0.2384 58.1376 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 7 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 8 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 9 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 10 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 11 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 12 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 13 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 16 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 17 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 18 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 19 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3635 1519.2197 1642.0487 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3741 0.7412 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 5 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 0.00 6 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 7 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 8 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 9 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 10 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 13 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 14 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 15 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 16 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 17 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.0084 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.02 -0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 11 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 14 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 15 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 18 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 19 1 0.03 0.02 0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2006 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3810 24.1866 4.3543 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 10 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 11 1 -0.06 0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 0.00 12 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 14 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 15 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 16 1 0.06 0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 0.00 17 1 0.06 0.29 -0.39 -0.06 -0.29 0.38 0.01 0.05 -0.06 18 1 -0.06 0.29 0.39 -0.06 0.29 0.38 -0.01 0.05 0.06 19 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 -0.01 0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3001 2767.5532 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7028 331.1394 81.6015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 10 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.01 0.06 0.08 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 16 1 -0.45 -0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 17 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036782670.392043007.97337 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651675 Total V=0 0.786098D+16 15.895476 36.600687 Vib (Bot) 0.240894D-60 -60.618174 -139.578503 Vib (Bot) 1 0.400703D+01 0.602823 1.388051 Vib (Bot) 2 0.159552D+01 0.202903 0.467200 Vib (Bot) 3 0.854623D+00 -0.068225 -0.157095 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029831 4.673859 Vib (V=0) 1 0.453811D+01 0.656875 1.512510 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007353 0.000000002 -0.000146647 2 8 -0.000039824 -0.000000002 0.000071096 3 8 0.000031550 -0.000000007 0.000070654 4 6 0.000003463 0.000004566 -0.000005029 5 6 -0.000004717 0.000000177 0.000000156 6 6 0.000001290 0.000000192 -0.000001904 7 6 0.000001268 -0.000000192 -0.000001922 8 6 -0.000004726 -0.000000163 0.000000156 9 6 0.000003474 -0.000004578 -0.000005009 10 1 0.000008134 0.000006204 0.000009717 11 1 0.000000251 -0.000000506 0.000003361 12 1 0.000000350 -0.000000339 -0.000000812 13 6 0.000000591 -0.000001478 -0.000010076 14 6 0.000000614 0.000001487 -0.000010077 15 1 0.000000350 0.000000344 -0.000000813 16 1 0.000000255 0.000000505 0.000003360 17 1 -0.000008904 -0.000005548 0.000007034 18 1 -0.000008904 0.000005541 0.000007038 19 1 0.000008134 -0.000006207 0.000009717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146647 RMS 0.000024889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081068 RMS 0.000011090 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R2 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R3 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R4 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R5 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R6 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R7 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R8 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R9 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R10 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R11 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R12 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R13 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R14 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R15 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R16 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R19 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R20 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 A1 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 A2 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A3 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A4 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A5 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A6 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A7 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A8 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A9 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A10 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A11 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A12 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A14 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A15 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A16 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A17 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A18 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A19 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A20 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A21 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A22 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A23 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A24 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A27 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A28 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A29 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A32 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A33 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A34 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A35 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 D1 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D2 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D3 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D4 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D5 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D6 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D9 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D10 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D11 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D12 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D13 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D14 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D15 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D16 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D18 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D21 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D22 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D25 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D29 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D30 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D33 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D36 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D37 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D38 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D39 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D40 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D42 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D43 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D44 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D45 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D46 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D47 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D48 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D49 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D50 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D51 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D52 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D53 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D54 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.249572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,14) 1.7795 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3958 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0894 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4192 -DE/DX = 0.0 ! ! R11 R(6,13) 1.4906 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3932 -DE/DX = 0.0 ! ! R13 R(7,14) 1.4906 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4023 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0884 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0894 -DE/DX = 0.0 ! ! R17 R(10,13) 1.1099 -DE/DX = 0.0 ! ! R18 R(13,17) 1.11 -DE/DX = 0.0 ! ! R19 R(14,18) 1.11 -DE/DX = 0.0 ! ! R20 R(14,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.3527 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3527 -DE/DX = 0.0 ! ! A4 A(3,1,13) 109.364 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.364 -DE/DX = 0.0 ! ! A6 A(13,1,14) 98.6392 -DE/DX = 0.0 ! ! A7 A(5,4,9) 120.4682 -DE/DX = 0.0 ! ! A8 A(5,4,11) 119.5381 -DE/DX = 0.0 ! ! A9 A(9,4,11) 119.9938 -DE/DX = 0.0 ! ! A10 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A11 A(4,5,12) 120.1874 -DE/DX = 0.0 ! ! A12 A(6,5,12) 120.4122 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1315 -DE/DX = 0.0 ! ! A14 A(5,6,13) 124.4447 -DE/DX = 0.0 ! ! A15 A(7,6,13) 115.4238 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.1315 -DE/DX = 0.0 ! ! A17 A(6,7,14) 115.4238 -DE/DX = 0.0 ! ! A18 A(8,7,14) 124.4447 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.4004 -DE/DX = 0.0 ! ! A20 A(7,8,15) 120.4122 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.1874 -DE/DX = 0.0 ! ! A22 A(4,9,8) 120.4682 -DE/DX = 0.0 ! ! A23 A(4,9,16) 119.9938 -DE/DX = 0.0 ! ! A24 A(8,9,16) 119.5381 -DE/DX = 0.0 ! ! A25 A(1,13,6) 105.2566 -DE/DX = 0.0 ! ! A26 A(1,13,10) 112.2717 -DE/DX = 0.0 ! ! A27 A(1,13,17) 112.2587 -DE/DX = 0.0 ! ! A28 A(6,13,10) 111.5692 -DE/DX = 0.0 ! ! A29 A(6,13,17) 111.5769 -DE/DX = 0.0 ! ! A30 A(10,13,17) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,14,7) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,14,18) 112.2587 -DE/DX = 0.0 ! ! A33 A(1,14,19) 112.2717 -DE/DX = 0.0 ! ! A34 A(7,14,18) 111.5769 -DE/DX = 0.0 ! ! A35 A(7,14,19) 111.5692 -DE/DX = 0.0 ! ! A36 A(18,14,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(2,1,13,6) 114.1163 -DE/DX = 0.0 ! ! D2 D(2,1,13,10) -124.3176 -DE/DX = 0.0 ! ! D3 D(2,1,13,17) -7.4518 -DE/DX = 0.0 ! ! D4 D(3,1,13,6) -114.1365 -DE/DX = 0.0 ! ! D5 D(3,1,13,10) 7.4295 -DE/DX = 0.0 ! ! D6 D(3,1,13,17) 124.2954 -DE/DX = 0.0 ! ! D7 D(14,1,13,6) -0.002 -DE/DX = 0.0 ! ! D8 D(14,1,13,10) 121.5641 -DE/DX = 0.0 ! ! D9 D(14,1,13,17) -121.5701 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) -114.1164 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) 7.4517 -DE/DX = 0.0 ! ! D12 D(2,1,14,19) 124.3176 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) 114.1365 -DE/DX = 0.0 ! ! D14 D(3,1,14,18) -124.2954 -DE/DX = 0.0 ! ! D15 D(3,1,14,19) -7.4295 -DE/DX = 0.0 ! ! D16 D(13,1,14,7) 0.002 -DE/DX = 0.0 ! ! D17 D(13,1,14,18) 121.5701 -DE/DX = 0.0 ! ! D18 D(13,1,14,19) -121.5641 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0013 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.9944 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) 0.0058 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,16) -179.9955 -DE/DX = 0.0 ! ! D25 D(11,4,9,8) 179.9955 -DE/DX = 0.0 ! ! D26 D(11,4,9,16) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0012 -DE/DX = 0.0 ! ! D28 D(4,5,6,13) -179.9977 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) -180.0013 -DE/DX = 0.0 ! ! D30 D(12,5,6,13) 0.0022 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,14) 180.0032 -DE/DX = 0.0 ! ! D33 D(13,6,7,8) 179.9968 -DE/DX = 0.0 ! ! D34 D(13,6,7,14) 0.0 -DE/DX = 0.0 ! ! D35 D(5,6,13,1) -180.0019 -DE/DX = 0.0 ! ! D36 D(5,6,13,10) 57.976 -DE/DX = 0.0 ! ! D37 D(5,6,13,17) -57.9912 -DE/DX = 0.0 ! ! D38 D(7,6,13,1) 0.0014 -DE/DX = 0.0 ! ! D39 D(7,6,13,10) -122.0206 -DE/DX = 0.0 ! ! D40 D(7,6,13,17) 122.0121 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 0.0012 -DE/DX = 0.0 ! ! D42 D(6,7,8,15) 180.0013 -DE/DX = 0.0 ! ! D43 D(14,7,8,9) -180.0023 -DE/DX = 0.0 ! ! D44 D(14,7,8,15) -0.0022 -DE/DX = 0.0 ! ! D45 D(6,7,14,1) -0.0014 -DE/DX = 0.0 ! ! D46 D(6,7,14,18) -122.0121 -DE/DX = 0.0 ! ! D47 D(6,7,14,19) 122.0206 -DE/DX = 0.0 ! ! D48 D(8,7,14,1) 180.0019 -DE/DX = 0.0 ! ! D49 D(8,7,14,18) 57.9912 -DE/DX = 0.0 ! ! D50 D(8,7,14,19) -57.976 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) -0.0012 -DE/DX = 0.0 ! ! D52 D(7,8,9,16) 179.9944 -DE/DX = 0.0 ! ! D53 D(15,8,9,4) -180.0013 -DE/DX = 0.0 ! ! D54 D(15,8,9,16) -0.0058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|GCW114|06-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||c helate_product_opt_02||0,1|S,-1.8315553584,0.4090859281,-0.1377795176| O,-0.9999343204,0.4090890235,-1.3213698895|O,-1.1966540251,0.409086701 1,1.1617624873|C,-6.7359529455,1.1069663454,-0.5269670194|C,-5.5310441 114,1.8180432153,-0.4313558857|C,-4.3298599121,1.1186733189,-0.3360668 007|C,-4.3298561467,-0.300514451,-0.3360678504|C,-5.531036646,-0.99989 05652,-0.4313581159|C,-6.7359492481,-0.2888199012,-0.5269682162|H,-2.9 239996801,2.4280452947,0.6534364625|H,-7.6765167748,1.651571231,-0.601 6747519|H,-5.5363657964,2.9064579082,-0.4317554763|C,-2.9878793676,1.7 585876945,-0.229531462|C,-2.987872222,-0.9404218653,-0.2295335682|H,-5 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IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 15:51:11 2017.