Gaussian 16 GINC-GATCHAN51 ISARFRAZ OPT ES64L-G16RevA.03 24-Nov-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 118 118 486 (5D, 7F) def2SVP 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] C1[X(C22H10N2O2S4)] RwB97XD def2SVP FOpt #P wb97xd/def2svp opt freq=noraman 452.50759999999985 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7138,-3.561,-1.6905;1.3938,-2.3838,-1.3185;.7226,-1.231,-.9392;-.7227,-1.231,-.9392;-1.4039,.0001,-.5501;-.7226,1.2312,-.9392;.7227,1.2311,-.9392;1.394,2.3839,-1.3184;.714,3.5611,-1.6904;-.7138,3.5611,-1.6904;-1.3938,2.3839,-1.3184;1.4039,0,-.5501;2.5475,0,.2477;3.2862,-1.4576,.8704;4.4177,-.6713,1.9203;4.4178,.671,1.9204;3.2863,1.4575,.8705;-2.5475,.0001,.2477;-3.2863,1.4576,.8706;-4.4177,.671,1.9204;-4.4177,-.6712,1.9203;-3.2863,-1.4576,.8704;-1.394,-2.3837,-1.3185;-.714,-3.561,-1.6905;2.4823,-2.3801,-1.4025;2.4824,2.3801,-1.4025;-2.4823,2.3802,-1.4025;-2.4824,-2.38,-1.4025;-1.2632,4.4478,-1.9706;1.2634,4.4477,-1.9706;1.2632,-4.4476,-1.9707;-1.2634,-4.4475,-1.9706;5.3178,1.4233,2.7555;5.1646,2.3665,2.6133;-5.3803,-1.476,2.8133;-6.1074,-2.0839,3.4879;5.3177,-1.4238,2.7554;5.8643,-.8092,3.2624;-5.3803,1.4756,2.8136;-6.1074,2.0834,3.4883; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1340995.1.llarga3d.q/Gau-7394.inp" -scrdir="/sgetmp/1340995.1.llarga3d.q/" chk=s_b_03_oh_cn_opt.chk nproc=6 mem=16GB #P wb97xd/def2svp opt freq=noraman 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OPT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 1 1 1 1 1 1 1 1 16 1 12 14 16 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 14.0030740 15.9949146 1.0078250 12.0000000 14.0030740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 2 0 1 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 18 19 20 20 21 21 23 23 24 33 35 37 39 2 24 31 3 25 4 12 5 23 6 18 7 11 8 12 9 26 10 30 11 29 27 13 14 17 15 16 37 17 33 19 22 20 21 39 22 35 24 28 32 34 36 38 40 1.4095 1.4279 1.08 1.3868 1.0917 1.4453 1.4598 1.4598 1.3868 1.4598 1.3944 1.4453 1.3868 1.3868 1.4598 1.4095 1.0917 1.4279 1.08 1.4095 1.08 1.0917 1.3944 1.7487 1.7487 1.7323 1.3422 1.44 1.7323 1.44 1.7487 1.7487 1.7323 1.3422 1.54 1.7323 1.54 1.4095 1.0917 1.08 0.9661 1.1633 0.9661 1.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 24 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 6 6 10 3 3 7 12 12 14 13 14 14 16 15 15 17 13 5 5 19 18 19 19 21 20 20 22 18 4 4 24 1 1 23 16 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 33 37 24 31 31 3 25 25 4 12 12 5 23 23 6 18 18 7 11 11 8 12 12 9 26 26 10 30 30 11 29 29 10 27 27 7 13 13 14 17 17 15 16 37 37 17 33 33 16 19 22 22 20 21 39 39 22 35 35 21 24 28 28 23 32 32 34 38 118.8444 120.5778 120.5778 122.2035 117.6155 120.0529 118.9483 123.2303 117.8178 117.8179 118.9487 123.2298 114.9843 122.3577 122.3615 117.8176 123.2305 118.9482 118.9484 117.8178 123.2302 122.2037 120.0529 117.6153 118.8443 120.5778 120.5779 118.8443 120.5778 120.5779 122.2039 120.0529 117.6152 114.9842 122.3589 122.3603 123.3817 123.383 112.9193 96.5085 116.9997 121.5001 121.5001 116.9997 121.5001 121.5001 96.5085 123.3838 123.3808 112.9195 96.5083 116.9998 121.5001 121.5001 116.9997 121.5002 121.5002 96.5085 122.2035 120.0528 117.6156 118.8443 120.5778 120.5779 108.9987 108.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 21 20 21 20 35 39 35 39 36 40 36 40 40 36 40 36 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 24 24 31 31 2 2 31 31 1 1 25 25 2 2 12 12 2 2 4 4 3 3 23 23 3 3 5 5 4 4 18 18 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 8 8 7 7 26 26 8 8 30 30 9 9 29 29 3 3 7 7 12 17 12 14 13 13 14 14 37 37 14 16 15 33 15 17 5 22 5 19 18 18 19 19 39 39 20 35 4 4 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 20 20 20 20 21 21 23 23 23 23 2 2 2 2 24 24 24 24 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 23 23 23 23 6 6 6 6 18 18 18 18 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 17 17 15 15 16 16 16 16 37 37 17 17 33 33 19 19 22 22 20 20 21 21 21 21 22 22 24 24 24 24 3 25 3 25 23 32 23 32 4 12 4 12 5 23 5 23 7 13 7 13 6 18 6 18 24 28 24 28 7 11 7 11 19 22 19 22 8 12 8 12 10 27 10 27 9 26 9 26 3 13 3 13 10 30 10 30 11 29 11 29 6 27 6 27 14 17 14 17 15 15 16 16 16 37 17 33 17 33 38 38 13 13 34 34 20 20 21 21 21 39 22 35 22 35 18 18 1 32 1 32 0.6997 -175.1845 -179.3003 4.8155 0.0001 -179.9999 -179.9999 0.0001 -0.7008 -179.9903 175.0857 -4.2038 -179.328 0.0007 0.0 179.3287 145.188 -40.9327 -34.1091 139.7703 34.1091 -139.7706 -145.1886 40.9317 0.6999 -175.0867 179.9901 4.2035 -34.109 145.1864 139.7704 -40.9342 173.2554 0.171 -0.175 -173.2594 179.3269 -0.0001 0.0004 -179.3266 -179.9891 -4.2033 -0.7012 175.0845 0.7007 -175.0851 179.989 4.2032 34.1091 -139.7702 -145.1868 40.934 -0.7002 179.2997 175.1833 -4.8167 0.0001 -179.9999 -179.9999 0.0001 0.7003 -175.1832 -179.2997 4.8168 -0.1726 -173.2563 173.2576 0.1739 -171.2882 2.4443 171.2882 -2.4443 -1.5154 178.4846 0.0 -180.0 -180.0 0.0 179.9997 -0.0003 1.5154 -178.4846 179.9997 -0.0003 -171.2883 2.4447 171.2886 -2.4446 -1.5158 178.4842 0.0001 -179.9999 -179.9999 0.0001 1.5156 -178.4844 -0.6996 179.3004 175.1847 -4.8153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 516 A 486 A 868 516 3332.4904999787 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 18 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00918 0.00984 0.01128 0.01364 0.01488 0.01630 0.01697 0.01733 0.01781 0.01803 0.01814 0.01828 0.01829 0.01879 0.01886 0.01901 0.01919 0.01928 0.01949 0.02033 0.02073 0.02097 0.02121 0.02130 0.02140 0.02152 0.02173 0.02332 0.02465 0.02500 0.02598 0.02852 0.02968 0.03811 0.04823 0.04826 0.04844 0.04925 0.15412 0.15505 0.15961 0.15987 0.15994 0.15995 0.15998 0.16021 0.16029 0.16787 0.19639 0.21243 0.21995 0.22001 0.22633 0.22922 0.23102 0.23380 0.24323 0.24638 0.24645 0.24881 0.24893 0.24934 0.24951 0.24966 0.24990 0.25210 0.27723 0.28519 0.29406 0.29529 0.29947 0.30211 0.30273 0.31468 0.31686 0.32074 0.32134 0.33626 0.34494 0.34589 0.34616 0.34697 0.34798 0.35860 0.35994 0.35994 0.35994 0.36165 0.36829 0.37250 0.37751 0.40102 0.40122 0.41006 0.41159 0.41230 0.43510 0.43635 0.44461 0.46246 0.46388 0.46577 0.46946 0.47693 0.49827 0.51337 0.53454 0.54055 0.54165 0.55976 0.56029 1.25635 1.26490 -3.06978652e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.63436 2.62963 2.06317 2.64187 2.06289 2.67145 2.80034 2.79826 2.64011 2.79836 2.55692 2.67144 2.64018 2.64167 2.79991 2.63432 2.06278 2.62967 2.06326 2.63392 2.06283 2.06468 2.57025 3.35872 3.34765 3.32094 2.53350 2.53382 3.34805 2.57198 3.36313 3.36302 3.31191 2.56366 2.69404 3.31181 2.69406 2.63394 2.06469 2.06282 1.82431 2.18701 1.82698 2.18701 2.09617 2.08827 2.09851 2.10950 2.08277 2.09051 2.07506 2.15945 2.04824 2.03953 2.08949 2.15384 1.98649 2.14661 2.14634 2.03973 2.15377 2.08940 2.07514 2.04809 2.15958 2.10953 2.08928 2.08399 2.09621 2.08858 2.09815 2.08947 2.10168 2.09182 2.10624 2.09296 2.08343 1.98339 2.14790 2.14634 2.14059 2.15128 1.98816 1.66646 2.05607 2.02173 2.20538 2.04839 2.13729 2.09636 1.66368 2.15431 2.15422 1.97343 1.66098 2.04886 2.06358 2.17038 2.04890 2.17021 2.06370 1.66102 2.10617 2.09304 2.08340 2.08956 2.10159 2.09181 1.91230 1.87459 3.16284 3.16317 3.13822 3.14489 0.02174 -3.08940 3.13976 0.02862 -0.00054 3.11785 -3.11842 -0.00003 -0.01952 -3.12837 3.09148 -0.01736 -3.11854 -0.00352 -0.00761 3.10741 2.44958 -0.80216 -0.65973 2.37172 0.67907 -2.37209 -2.43487 0.79715 0.02460 -3.08040 3.13778 0.03278 -0.67995 2.43597 2.37122 -0.79604 3.06383 -0.02084 0.02088 -3.06379 3.12257 0.00910 0.00565 -3.10782 -3.14006 -0.03473 -0.02483 3.08050 0.01674 -3.09488 3.12830 0.01668 0.65887 -2.37269 -2.45311 0.79851 -0.02022 -3.13851 3.09149 -0.02680 0.00096 -3.11808 3.11912 0.00008 0.02156 -3.08396 3.14073 0.03521 0.01181 -3.03935 3.03308 -0.01808 -2.99983 0.05906 3.00414 -0.05417 -0.04322 3.10122 0.01176 3.10192 -3.13301 -0.04286 -3.04751 0.09721 0.02647 -3.06494 1.96044 -1.23397 -2.86396 0.22600 2.86399 -0.22597 -0.13967 3.02977 0.00008 -3.11170 3.11196 0.00017 0.13956 -3.02998 -0.02262 -3.14114 3.08258 -0.03594 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00023 0.00023 -0.00016 -0.00036 0.00012 0.00012 -0.00017 -0.00018 -0.00031 -0.00012 0.00031 0.00012 0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00001 -0.00008 -0.00005 -0.00002 0.00002 -0.00008 -0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 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-0.00001 0.00001 -0.00006 -0.00004 2.63435 2.62964 2.06317 2.64188 2.06289 2.67146 2.80031 2.79824 2.64013 2.79833 2.55694 2.67144 2.64019 2.64167 2.79989 2.63431 2.06279 2.62969 2.06326 2.63391 2.06283 2.06468 2.57025 3.35873 3.34761 3.32094 2.53350 2.53381 3.34803 2.57200 3.36313 3.36301 3.31190 2.56364 2.69403 3.31180 2.69405 2.63392 2.06469 2.06281 1.82431 2.18700 1.82698 2.18701 2.09616 2.08828 2.09850 2.10953 2.08275 2.09051 2.07504 2.15946 2.04824 2.03955 2.08948 2.15383 1.98649 2.14662 2.14634 2.03974 2.15379 2.08938 2.07514 2.04811 2.15957 2.10955 2.08927 2.08399 2.09620 2.08859 2.09816 2.08946 2.10168 2.09183 2.10626 2.09295 2.08341 1.98340 2.14793 2.14630 2.14059 2.15129 1.98815 1.66646 2.05606 2.02175 2.20537 2.04838 2.13729 2.09637 1.66370 2.15431 2.15423 1.97343 1.66100 2.04886 2.06356 2.17041 2.04891 2.17023 2.06368 1.66104 2.10620 2.09302 2.08339 2.08954 2.10158 2.09183 1.91225 1.87460 3.16285 3.16316 3.13823 3.14484 0.02171 -3.08934 3.13976 0.02871 -0.00051 3.11785 -3.11842 -0.00006 -0.01951 -3.12833 3.09141 -0.01741 -3.11852 -0.00352 -0.00761 3.10739 2.44960 -0.80221 -0.65969 2.37169 0.67904 -2.37223 -2.43489 0.79703 0.02459 -3.08036 3.13776 0.03281 -0.67992 2.43603 2.37136 -0.79588 3.06404 -0.02089 0.02098 -3.06395 3.12263 0.00911 0.00569 -3.10783 -3.14008 -0.03481 -0.02483 3.08044 0.01668 -3.09489 3.12829 0.01673 0.65883 -2.37267 -2.45321 0.79848 -0.02017 -3.13851 3.09148 -0.02685 0.00095 -3.11813 3.11916 0.00008 0.02155 -3.08392 3.14076 0.03529 0.01171 -3.03924 3.03290 -0.01804 -2.99938 0.05931 3.00370 -0.05442 -0.04339 3.10090 0.01178 3.10187 -3.13283 -0.04274 -3.04755 0.09700 0.02662 -3.06474 1.96032 -1.23415 -2.86434 0.22586 2.86437 -0.22583 -0.13958 3.02984 0.00008 -3.11172 3.11197 0.00017 0.13947 -3.03004 -0.02263 -3.14112 3.08252 -0.03597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001069 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.522249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 18 19 20 20 21 21 23 23 24 33 35 37 39 2 24 31 3 25 4 12 5 23 6 18 7 11 8 12 9 26 10 30 11 29 27 13 14 17 15 16 37 17 33 19 22 20 21 39 22 35 24 28 32 34 36 38 40 1.394 1.3915 1.0918 1.398 1.0916 1.4137 1.4819 1.4808 1.3971 1.4808 1.3531 1.4137 1.3971 1.3979 1.4816 1.394 1.0916 1.3916 1.0918 1.3938 1.0916 1.0926 1.3601 1.7774 1.7715 1.7574 1.3407 1.3408 1.7717 1.361 1.7797 1.7796 1.7526 1.3566 1.4256 1.7525 1.4256 1.3938 1.0926 1.0916 0.9654 1.1573 0.9668 1.1573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 24 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 6 6 10 3 3 7 12 12 14 13 14 14 16 15 15 17 13 5 5 19 18 19 19 21 20 20 22 18 4 4 24 1 1 23 16 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 33 37 24 31 31 3 25 25 4 12 12 5 23 23 6 18 18 7 11 11 8 12 12 9 26 26 10 30 30 11 29 29 10 27 27 7 13 13 14 17 17 15 16 37 37 17 33 33 16 19 22 22 20 21 39 39 22 35 35 21 24 28 28 23 32 32 34 38 120.1014 119.6491 120.2357 120.8656 119.334 119.7774 118.8921 123.7274 117.3553 116.8564 119.719 123.4058 113.8175 122.992 122.9761 116.8678 123.4022 119.7138 118.8967 117.3471 123.735 120.8672 119.7069 119.4038 120.104 119.6671 120.2154 119.7177 120.4173 119.8525 120.6786 119.9176 119.3715 113.6399 123.0657 122.9761 122.6468 123.2593 113.9135 95.4809 117.804 115.8369 126.3589 117.3641 122.4575 120.1127 95.3218 123.4327 123.4277 113.0694 95.1672 117.3909 118.2343 124.3538 117.3935 124.3438 118.2416 95.1694 120.6748 119.9226 119.3698 119.7227 120.412 119.852 109.567 107.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 21 20 21 35 39 35 36 40 36 40 36 40 -1 -1 -2 181.2172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2361 179.8066 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 24 24 31 31 2 2 31 31 1 1 25 25 2 2 12 12 2 2 4 4 3 3 23 23 3 3 5 5 4 4 18 18 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 8 8 7 7 26 26 8 8 30 30 9 9 29 29 3 3 7 7 12 17 12 14 13 13 14 14 37 37 14 16 15 33 15 17 5 22 5 19 18 18 19 19 39 39 20 35 4 4 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 20 20 20 20 21 21 23 23 23 2 2 2 2 24 24 24 24 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 23 23 23 23 6 6 6 6 18 18 18 18 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 17 17 15 15 16 16 16 16 37 37 17 17 33 33 19 19 22 22 20 20 21 21 21 21 22 22 24 24 24 3 25 3 25 23 32 23 32 4 12 4 12 5 23 5 23 7 13 7 13 6 18 6 18 24 28 24 28 7 11 7 11 19 22 19 22 8 12 8 12 10 27 10 27 9 26 9 26 3 13 3 13 10 30 10 30 11 29 11 29 6 27 6 27 14 17 14 17 15 15 16 16 16 37 17 33 17 33 38 38 13 13 34 34 20 20 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0300481578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.50759999999985 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9.492229 8.664197 7.060110 8.601516 9.956777 0.000000 8.509551 7.185097 6.813283 7.914352 7.920727 7.318955 6.111421 5.847434 6.834824 7.920205 8.133770 5.580409 4.321603 4.456053 2.944044 1.914278 2.979307 8.639557 9.042356 9.864037 10.112314 9.623832 9.137089 9.401403 6.611050 5.123516 9.128709 10.026880 8.773291 6.948439 8.967362 10.441317 0.965382 0.000000 7.680884 7.732272 6.875990 5.816225 5.236455 6.417463 7.390917 8.594128 8.931004 8.158321 6.883774 7.336700 7.907373 8.229612 9.110142 9.340802 8.760113 3.979708 4.033989 2.460712 1.425636 2.732824 5.774787 6.767150 8.650691 9.426582 6.453135 5.262846 8.687251 9.957636 8.555473 7.037485 10.206880 11.025677 0.000000 8.444639 8.589470 7.833995 6.807117 6.337435 7.551954 8.488525 9.708229 10.075731 9.314373 8.040715 8.347530 8.848847 9.016607 9.857334 10.161083 9.712523 5.110868 5.172178 3.538321 2.582802 3.734912 6.651171 7.520504 9.493427 10.513833 7.599403 6.121432 9.836040 11.100898 9.244874 7.682262 10.986660 11.841772 1.157314 0.000000 6.685079 5.667050 5.753865 6.871024 7.360987 7.390716 6.364780 6.804581 8.101113 8.918781 8.605008 5.168873 3.893696 2.634393 1.340841 2.393044 3.967593 7.988868 8.898087 9.326982 9.107180 8.384885 7.739292 7.655803 5.086591 6.325778 9.462060 8.687690 9.952415 8.610153 6.925067 8.537912 2.867224 3.428270 9.751497 10.384125 0.000000 7.608478 6.545951 6.531428 7.624237 7.987012 7.921813 6.875847 7.189198 8.422384 9.284685 9.062697 5.802705 4.476128 3.463911 1.872995 2.431872 4.177017 8.567818 9.328010 9.746356 9.615751 9.026377 8.561813 8.552843 5.967902 6.663630 9.937740 9.486200 10.280804 8.851809 7.876734 9.454267 2.405459 2.957727 10.247351 10.867432 0.966795 0.000000 8.933537 8.596286 7.391227 6.417583 5.236444 5.815931 6.875051 7.728561 7.676669 6.764029 5.773352 7.336392 7.906729 8.750878 9.331250 9.131136 8.243048 3.979690 2.732758 1.425624 2.460815 4.034015 6.884735 8.160248 9.430363 8.645131 5.261936 6.453949 7.033964 8.550159 9.960795 8.689484 9.799882 10.522343 2.965393 3.758321 10.195298 10.513379 0.000000 10.078277 9.710310 8.488673 7.551975 6.337286 6.806569 7.832675 8.584990 8.439541 7.516708 6.649371 8.346938 8.847798 9.703916 10.153416 9.879858 9.030228 5.110761 3.734648 2.582790 3.538571 5.172288 8.041665 9.316337 10.517598 9.486910 6.120266 7.600262 7.677951 9.238395 11.104132 9.838391 10.433684 11.155781 3.758624 4.311988 10.986254 11.230638 1.157318 0.000000 C22H10N2O2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.50759999999985 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1187,3.4927,-2.3438;-1.7673,2.3656,-1.8415;-1.0444,1.2286,-1.4686;.3599,1.2284,-1.631;1.0772,-.0097,-1.2499;.36,-1.2528,-1.6149;-1.0441,-1.2516,-1.4515;-1.7662,-2.3952,-1.805;-1.1172,-3.5287,-2.2921;.2647,-3.5256,-2.4556;.9965,-2.3852,-2.1291;-1.6693,-.0081,-.9434;-2.6333,-.0028,.0161;-3.2628,1.4962,.7343;-4.2129,.6994,1.9797;-4.231,-.6411,1.9907;-3.2769,-1.4786,.7549;2.2269,-.0051,-.5364;3.0377,-1.4862,.0261;4.0616,-.6724,1.1926;4.0616,.6842,1.1838;3.0377,1.483,.007;.996,2.3537,-2.1611;.2635,3.4887,-2.5047;-2.8564,2.3644,-1.7664;-2.8549,-2.3936,-1.7257;2.0738,-2.3697,-2.3105;2.0734,2.3363,-2.3416;.7757,-4.4027,-2.8572;-1.7008,-4.4102,-2.565;-1.703,4.3692,-2.6305;.7742,4.3603,-2.9183;-4.8978,-1.3548,2.9386;-5.6442,-1.8132,2.5327;4.8623,1.4941,2.0414;5.5054,2.1716,2.7246;-4.8571,1.5101,2.8315;-5.2651,.9532,3.5083;4.862,-1.4712,2.0606;5.5046,-2.1403,2.7526; 0.1676691 0.0823426 0.0800997 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 498 498 498 498 498 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 498 498 498 498 498 MxSgAt= 40 MxSgA2= 40. 1 -2.40259708e+00 -8.49444292e-01 -1.24762109e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 6 6 6 6 6 6 6 6 6 16 6 6 16 6 16 6 6 16 6 6 1 1 1 1 1 1 1 1 8 1 6 7 8 1 6 7 -0.034258663 0.018342883 0.008070901 -0.001026741 -0.019137054 -0.010055034 -0.024916352 -0.002116145 0.000565692 0.025397090 -0.005465274 -0.000767508 -0.031206790 -0.000041514 0.024281393 0.025242543 0.005417230 -0.000735110 -0.024675233 0.001846094 0.000616375 -0.001122969 0.019230247 -0.009886108 -0.034241100 -0.018298654 0.008147042 0.033653210 -0.017193470 0.007781755 0.001087322 0.018189107 -0.009794778 0.027296416 0.000130150 0.019697628 -0.024670207 0.000354682 -0.014320119 0.002208374 -0.022207756 -0.001093952 0.052941692 -0.003223438 0.051375564 0.032923981 0.015873682 0.032858999 -0.002607222 0.019452064 -0.005466386 0.032520899 0.000075717 -0.020033211 -0.004106808 0.021832686 0.000101747 -0.041768894 0.033056320 0.041121806 -0.041594792 -0.033100433 0.040963573 -0.004045745 -0.021838267 0.000089830 0.001018184 -0.018155998 -0.009763322 0.033677337 0.017283104 0.007782071 0.000009275 0.000639920 0.001308013 0.000071759 -0.000781341 0.001218557 -0.000383780 -0.000452886 0.000821333 -0.000407344 0.000441796 0.000822580 -0.004379745 0.005927261 -0.002920068 0.004293535 0.006015925 -0.003063015 0.004324258 -0.005962484 -0.002962878 -0.004368572 -0.005923595 -0.002889558 -0.033748111 -0.025235826 -0.031997098 0.000465392 -0.003831181 0.000473594 0.030213360 0.019088207 -0.028466944 0.011434581 0.009348016 -0.010611183 -0.042163483 0.013628019 -0.039819539 -0.004752312 0.005204837 -0.004365368 0.030231386 -0.019106266 -0.028497358 0.011434269 -0.009306367 -0.010589920 0.052941692 0.019537160 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -2695.27758245824 -2695.27758504514 -0.000002586901 -2695.27758522316 -0.000000178021 -2695.27758523763 -0.000000014466 -2695.27758524470 -0.000000007071 -2695.27758524538 -0.000000000678 -2695.27758524537 0.000000000003 -2695.27758524552 -0.000000000144 -2695.27758524548 0.000000000041 -2695.27758525 9 2.680832117190e+03 -1.306724892021e+04 4.329550891296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146942908 LenY= 2146676136 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT40612.100S 2024-11-24T20:54:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C S C C S C S C C S C C H H H H H H H H O H C N O H C N -0.004129 -0.082218 0.016875 0.011109 0.098634 0.010828 0.017030 -0.084146 -0.005436 -0.008328 -0.087871 0.070920 -0.197512 0.123133 0.092384 0.077633 0.080173 -0.215704 0.187951 -0.121899 -0.121667 0.190415 -0.088309 -0.008038 0.029807 0.026515 0.028251 0.027749 0.025612 0.024370 0.026678 0.025887 -0.287904 0.206974 -0.105421 0.098557 -0.278445 0.207127 -0.105657 0.098073 -0.00000 -89.07904 -89.07898 -89.05552 -89.05186 -19.31858 -19.31669 -14.47630 -14.47623 -10.41152 -10.41085 -10.39933 -10.39231 -10.38495 -10.38482 -10.37088 -10.37076 -10.34230 -10.33253 -10.33238 -10.33178 -10.33173 -10.32852 -10.32233 -10.32213 -10.31904 -10.31881 -10.31820 -10.31779 -10.31764 -10.31731 -8.12978 -8.12973 -8.10722 -8.10348 -6.08434 -6.08432 -6.08012 -6.08009 -6.07431 -6.07429 -6.06164 -6.05791 -6.05772 -6.05403 -6.05168 -6.04799 -1.19698 -1.17158 -1.04916 -1.02393 -1.01765 -1.00602 -0.98574 -0.96773 -0.93738 -0.91546 -0.91404 -0.88485 -0.87690 -0.85778 -0.85087 -0.84713 -0.81654 -0.78362 -0.77713 -0.74382 -0.72892 -0.71444 -0.70447 -0.70095 -0.70084 -0.67934 -0.65965 -0.63988 -0.63464 -0.60526 -0.58556 -0.57700 -0.57522 -0.56293 -0.55913 -0.55424 -0.55215 -0.55003 -0.54448 -0.54130 -0.53823 -0.52338 -0.51637 -0.51114 -0.50338 -0.49367 -0.48109 -0.47675 -0.47572 -0.47421 -0.47322 -0.47231 -0.46686 -0.46142 -0.45961 -0.45153 -0.44945 -0.44869 -0.44086 -0.42758 -0.42372 -0.41676 -0.40432 -0.39176 -0.38661 -0.36894 -0.35541 -0.34533 -0.33588 -0.33421 -0.29016 -0.25818 -0.03879 -0.01113 0.01146 0.03059 0.04513 0.04771 0.05019 0.06300 0.06551 0.08219 0.08461 0.10638 0.11420 0.11951 0.12076 0.12598 0.13787 0.14133 0.14980 0.16410 0.16807 0.17217 0.17600 0.18082 0.19073 0.19906 0.20499 0.21455 0.21910 0.22029 0.22388 0.22789 0.23683 0.23798 0.24729 0.28516 0.29017 0.32606 0.32831 0.33701 0.34447 0.35857 0.36032 0.36601 0.37229 0.37475 0.37595 0.37809 0.38361 0.38993 0.39136 0.39417 0.40019 0.41841 0.41945 0.43832 0.44206 0.44392 0.44636 0.45092 0.47546 0.47957 0.48452 0.49150 0.50677 0.50979 0.51054 0.51332 0.52227 0.52606 0.53220 0.53731 0.53939 0.54692 0.55016 0.55410 0.55994 0.56568 0.56795 0.57051 0.57381 0.58012 0.58346 0.58474 0.59311 0.59961 0.60029 0.60968 0.61343 0.62361 0.62570 0.63563 0.64125 0.64458 0.64601 0.65647 0.65740 0.66299 0.66753 0.66933 0.67038 0.67491 0.67640 0.68537 0.69048 0.70133 0.70483 0.70605 0.71549 0.71847 0.72469 0.72874 0.73362 0.73647 0.74080 0.74209 0.74494 0.74740 0.75000 0.75387 0.75592 0.76563 0.76780 0.77064 0.77532 0.78560 0.78693 0.79016 0.80005 0.80211 0.82055 0.82337 0.82446 0.83309 0.84517 0.84554 0.84912 0.85675 0.85820 0.86412 0.86715 0.88578 0.89261 0.89489 0.90567 0.91522 0.92580 0.92937 0.93678 0.93829 0.94130 0.94733 0.94816 0.95814 0.96543 0.97431 0.98061 0.98949 0.99776 1.00320 1.00518 1.01199 1.01345 1.01863 1.02118 1.02729 1.03228 1.03478 1.05515 1.05828 1.06603 1.08427 1.09199 1.09991 1.11546 1.12468 1.14046 1.14522 1.15104 1.15527 1.16391 1.17663 1.19341 1.20478 1.20648 1.21088 1.21804 1.22988 1.24028 1.24400 1.25075 1.25526 1.27771 1.29169 1.29928 1.30392 1.30628 1.32149 1.32603 1.33658 1.35516 1.36436 1.37004 1.37752 1.38374 1.40057 1.40783 1.41136 1.42080 1.44301 1.44599 1.45084 1.51622 1.54030 1.54271 1.56051 1.57128 1.57522 1.58245 1.60265 1.60364 1.63013 1.64565 1.65145 1.65702 1.66823 1.67929 1.68983 1.69681 1.69917 1.70927 1.72705 1.74031 1.75587 1.75923 1.76814 1.77880 1.78153 1.80195 1.80438 1.80641 1.81095 1.81282 1.82037 1.82427 1.83459 1.83577 1.83719 1.84818 1.85839 1.86253 1.88753 1.89291 1.90000 1.90366 1.90386 1.91258 1.92199 1.94539 1.95280 1.96116 1.97119 1.99177 1.99318 1.99605 2.00274 2.01654 2.02439 2.02848 2.03078 2.03313 2.03417 2.06294 2.06967 2.07087 2.07592 2.12408 2.13405 2.14342 2.16176 2.16226 2.16470 2.17346 2.20389 2.21082 2.21871 2.22915 2.23323 2.23336 2.24551 2.25827 2.27787 2.28367 2.29695 2.30449 2.30473 2.32483 2.32832 2.32994 2.33524 2.33666 2.34019 2.34551 2.35905 2.38040 2.38367 2.38548 2.39329 2.41050 2.41467 2.43922 2.44610 2.46497 2.46838 2.50259 2.50504 2.53574 2.57184 2.58298 2.59078 2.61808 2.63944 2.66199 2.67126 2.68717 2.69263 2.70664 2.71397 2.72148 2.77033 2.80297 2.80651 2.81912 2.82566 2.83976 2.85618 2.92539 2.93748 2.96109 2.97760 2.99142 2.99594 3.00443 3.01942 3.02416 3.03329 3.05366 3.06928 3.09521 3.10324 3.12792 3.14351 3.14667 3.14795 3.15826 3.22335 3.24428 3.27473 3.32389 3.38606 3.41647 3.52025 3.54401 3.62543 3.67759 3.70035 3.78555 3.83046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C S C C S C S C C S C C H H H H H H H H O H C N O H C N -0.003894 -0.064433 0.006498 0.003517 0.084775 0.002956 0.007699 -0.062714 -0.004285 -0.007220 -0.070405 0.053654 -0.176686 0.106289 0.078213 0.012967 0.080308 -0.204318 0.189080 -0.127214 -0.127258 0.189665 -0.070311 -0.007170 0.025307 0.021921 0.024266 0.024220 0.028007 0.027006 0.028455 0.028301 -0.268432 0.208848 -0.133271 0.117149 -0.204750 0.199578 -0.133265 0.116945 -0.00000 -2.90894626e+00 -4.56180608e-01 -1.44701391e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3938 -1.1595 -3.6779 8.3391 -200.0893 -192.4512 -205.7168 8.1783 -33.0633 -1.8940 -0.6702 6.9679 -6.2977 8.1783 -33.0633 -1.8940 -457.2913 -10.9047 23.4565 -78.0374 -55.2186 -57.7239 -125.4194 4.2138 -71.6133 13.0639 -12091.3617 -4116.3762 -3963.1933 339.9451 -1545.7602 59.5291 -29.8076 -560.1671 30.7035 -2888.8830 -2811.3910 -1343.7738 -91.3406 -213.2300 -5.4580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2695.2775852 8.601E-9 5.704E-6 3.4394315,5.3305404,-8.7699719,6.455741,23.8021921,0.960515 C01 [X(C22H10N2O2S4)] 2.7732342 0.4630873 -1.6907515 0.000009125 0.000005546 -0.000001294 -0.000008857 -0.000009994 -0.000002027 0.000004691 0.000009910 0.000007238 -0.000002737 0.000011699 0.000002809 0.000003545 0.000005124 0.000001203 -0.000007148 -0.000013829 0.000004212 -0.000001233 -0.000003357 0.000000904 -0.000005733 0.000003985 0.000001534 0.000008089 -0.000003373 -0.000004041 -0.000013046 -0.000005941 0.000000562 0.000005135 0.000010599 -0.000001991 0.000000735 -0.000007881 0.000002652 0.000004707 0.000010899 -0.000018129 0.000002141 0.000006696 0.000002801 0.000011435 -0.000015112 -0.000003359 -0.000005941 0.000008674 -0.000006963 -0.000002390 -0.000010552 0.000000214 0.000004699 -0.000001419 0.000007581 -0.000001276 -0.000001970 0.000003013 0.000000367 -0.000000912 0.000001279 0.000002396 0.000001027 -0.000002430 -0.000002857 0.000001392 0.000006153 0.000003987 -0.000016542 -0.000001867 -0.000012329 0.000003348 0.000004712 -0.000001399 -0.000001249 -0.000004319 0.000000173 -0.000000949 -0.000000808 0.000001350 -0.000000059 -0.000004259 0.000002293 -0.000000102 -0.000001630 -0.000001001 -0.000000614 0.000000638 -0.000002270 -0.000000739 -0.000001653 -0.000001428 -0.000001386 0.000002033 0.000001201 -0.000000981 0.000001722 0.000002382 0.000005671 0.000010873 0.000002407 0.000000767 -0.000008364 0.000001594 -0.000003786 0.000001246 0.000002512 0.000001180 0.000002291 -0.000011752 0.000007065 -0.000000481 0.000004150 0.000002560 -0.000002171 -0.000000037 0.000004461 -0.000002503 0.000002322 0.000000142 0.000002622 452.50759999999985 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7127,-3.4941,-1.828;1.3896,-2.3547,-1.3957;.689,-1.2194,-.9779;-.7239,-1.2339,-1.0223;-1.4193,.0026,-.598;-.7476,1.2471,-1.0371;.6652,1.2608,-.9917;1.3438,2.406,-1.4185;.645,3.5271,-1.8637;-.7457,3.5095,-1.911;-1.4362,2.3669,-1.5103;1.3431,.0298,-.5222;2.3838,.0458,.3533;3.0862,-1.4378,1.035;4.1289,-.6162,2.1865;4.1344,.7245,2.1793;3.0721,1.537,1.0173;-2.5053,-.0028,.2092;-3.2811,1.4783,.819;-4.1958,.6707,2.0771;-4.1829,-.6858,2.0852;-3.2529,-1.4908,.8369;-1.3907,-2.3718,-1.4833;-.6781,-3.5046,-1.8729;2.4811,-2.3427,-1.412;2.4352,2.4152,-1.4305;-2.5247,2.3393,-1.6008;-2.4796,-2.3665,-1.5733;-1.2972,4.3765,-2.2794;1.1949,4.4101,-2.1954;1.2798,-4.3691,-2.1516;-1.2128,-4.3862,-2.2314;4.8707,1.4566,3.0592;5.576,1.9163,2.5866;-4.9011,-1.4914,3.0167;-5.478,-2.1655,3.7597;4.8501,-1.4097,2.9915;5.3075,-.8402,3.6248;-4.929,1.4738,2.999;-5.5183,2.1462,3.7339; Gaussian 16 GINC-GATCHAN51 ISARFRAZ OPT ES64L-G16RevA.03 114 C1[X(C22H10N2O2S4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.50759999999985 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7127,-3.4941,-1.828;1.3896,-2.3547,-1.3957;.689,-1.2194,-.9779;-.7239,-1.2339,-1.0223;-1.4193,.0026,-.598;-.7476,1.2471,-1.0371;.6652,1.2608,-.9917;1.3438,2.406,-1.4185;.645,3.5271,-1.8637;-.7457,3.5095,-1.911;-1.4362,2.3669,-1.5103;1.3431,.0298,-.5222;2.3838,.0458,.3533;3.0862,-1.4378,1.035;4.1289,-.6162,2.1865;4.1344,.7245,2.1793;3.0721,1.537,1.0173;-2.5053,-.0028,.2092;-3.2811,1.4783,.819;-4.1958,.6707,2.0771;-4.1829,-.6858,2.0852;-3.2529,-1.4908,.8369;-1.3907,-2.3718,-1.4833;-.6781,-3.5046,-1.8729;2.4811,-2.3427,-1.412;2.4352,2.4152,-1.4305;-2.5247,2.3393,-1.6008;-2.4796,-2.3665,-1.5733;-1.2972,4.3765,-2.2794;1.1949,4.4101,-2.1954;1.2798,-4.3691,-2.1517;-1.2128,-4.3862,-2.2314;4.8707,1.4566,3.0592;5.576,1.9163,2.5866;-4.9011,-1.4914,3.0167;-5.478,-2.1655,3.7597;4.8501,-1.4097,2.9915;5.3075,-.8402,3.6248;-4.929,1.4738,2.999;-5.5183,2.1462,3.7339; OPT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 1 1 1 1 1 1 1 1 16 1 12 14 16 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 14.0030740 15.9949146 1.0078250 12.0000000 14.0030740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 2 0 1 0 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 4.5500000 5.6000000 1.0000000 3.6000000 4.5500000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "s_b_03_oh_cn_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 18 19 20 20 21 21 23 23 24 33 35 37 39 2 24 31 3 25 4 12 5 23 6 18 7 11 8 12 9 26 10 30 11 29 27 13 14 17 15 16 37 17 33 19 22 20 21 39 22 35 24 28 32 34 36 38 40 1.394 1.3915 1.0918 1.398 1.0916 1.4137 1.4819 1.4808 1.3971 1.4808 1.3531 1.4137 1.3971 1.3979 1.4816 1.394 1.0916 1.3916 1.0918 1.3938 1.0916 1.0926 1.3601 1.7774 1.7715 1.7574 1.3407 1.3408 1.7717 1.361 1.7797 1.7796 1.7526 1.3566 1.4256 1.7525 1.4256 1.3938 1.0926 1.0916 0.9654 1.1573 0.9668 1.1573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 24 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 6 6 10 3 3 7 12 12 14 13 14 14 16 15 15 17 13 5 5 19 18 19 19 21 20 20 22 18 4 4 24 1 1 23 16 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 33 37 24 31 31 3 25 25 4 12 12 5 23 23 6 18 18 7 11 11 8 12 12 9 26 26 10 30 30 11 29 29 10 27 27 7 13 13 14 17 17 15 16 37 37 17 33 33 16 19 22 22 20 21 39 39 22 35 35 21 24 28 28 23 32 32 34 38 120.1014 119.6491 120.2357 120.8656 119.334 119.7774 118.8921 123.7274 117.3553 116.8564 119.719 123.4058 113.8175 122.992 122.9761 116.8678 123.4022 119.7138 118.8967 117.3471 123.735 120.8672 119.7069 119.4038 120.104 119.6671 120.2154 119.7177 120.4173 119.8525 120.6786 119.9176 119.3715 113.6399 123.0657 122.9761 122.6468 123.2593 113.9135 95.4809 117.804 115.8369 126.3589 117.3641 122.4575 120.1127 95.3218 123.4327 123.4277 113.0694 95.1672 117.3909 118.2343 124.3538 117.3935 124.3438 118.2416 95.1694 120.6748 119.9226 119.3698 119.7227 120.412 119.852 109.567 107.4059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 21 20 21 20 35 39 35 39 36 40 36 40 40 36 40 36 -1 -1 -2 -2 181.2172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2361 179.8066 180.1888 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 24 24 31 31 2 2 31 31 1 1 25 25 2 2 12 12 2 2 4 4 3 3 23 23 3 3 5 5 4 4 18 18 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 8 8 7 7 26 26 8 8 30 30 9 9 29 29 3 3 7 7 12 17 12 14 13 13 14 14 37 37 14 16 15 33 15 17 5 22 5 19 18 18 19 19 39 39 20 35 4 4 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 20 20 20 20 21 21 23 23 23 23 2 2 2 2 24 24 24 24 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 23 23 23 23 6 6 6 6 18 18 18 18 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 17 17 15 15 16 16 16 16 37 37 17 17 33 33 19 19 22 22 20 20 21 21 21 21 22 22 24 24 24 24 3 25 3 25 23 32 23 32 4 12 4 12 5 23 5 23 7 13 7 13 6 18 6 18 24 28 24 28 7 11 7 11 19 22 19 22 8 12 8 12 10 27 10 27 9 26 9 26 3 13 3 13 10 30 10 30 11 29 11 29 6 27 6 27 14 17 14 17 15 15 16 16 16 37 17 33 17 33 38 38 13 13 34 34 20 20 21 21 21 39 22 35 22 35 18 18 1 32 1 32 1.2457 -177.0095 179.8952 1.64 -0.0307 178.6396 -178.6722 -0.002 -1.1187 -179.2423 177.1288 -0.9948 -178.6789 -0.2017 -0.4359 178.0413 140.3504 -45.9602 -37.7999 135.8895 38.908 -135.9107 -139.5078 45.6735 1.4092 -176.4942 179.7818 1.8784 -38.9585 139.5709 135.8611 -45.6095 175.5443 -1.1941 1.1961 -175.5423 178.91 0.5212 0.3235 -178.0652 -179.912 -1.9901 -1.4224 176.4995 0.9593 -177.3234 179.2383 0.9556 37.7507 -135.9451 -140.553 45.7512 -1.1586 -179.8233 177.1292 -1.5355 0.0552 -178.6528 178.7125 0.0045 1.2352 -176.6979 179.9506 2.0175 0.6767 -174.1417 173.7828 -1.0357 -171.8776 3.3837 172.1244 -3.1039 -2.4764 177.6865 0.674 177.7267 -179.5081 -2.4554 -174.6093 5.5697 1.5168 -175.6084 112.3249 -70.701 -164.0928 12.9488 164.0947 -12.947 -8.0024 173.5931 0.0046 -178.2873 178.3019 0.01 7.9961 -173.6048 -1.296 -179.9738 176.6188 -2.0589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00444 0.00582 0.00645 0.00928 0.01251 0.01342 0.01408 0.01433 0.01625 0.01707 0.01796 0.01814 0.01957 0.02075 0.02092 0.02135 0.02224 0.02277 0.02355 0.02356 0.02385 0.02449 0.02526 0.02621 0.02645 0.02754 0.02833 0.02849 0.02966 0.02980 0.03128 0.03228 0.03246 0.03507 0.03713 0.07602 0.07912 0.08427 0.08827 0.11141 0.11181 0.11775 0.11933 0.12224 0.12231 0.12430 0.12471 0.13029 0.13537 0.14559 0.14751 0.15194 0.15903 0.16854 0.17040 0.17105 0.17350 0.18090 0.18840 0.18977 0.19054 0.19240 0.19326 0.19340 0.19829 0.20116 0.20395 0.20862 0.21115 0.21652 0.22998 0.23469 0.25861 0.28187 0.28457 0.28886 0.29042 0.29641 0.30180 0.30411 0.31050 0.33487 0.35844 0.36187 0.36386 0.36439 0.36507 0.36615 0.36688 0.36731 0.36839 0.39706 0.41424 0.42384 0.42641 0.43254 0.46824 0.47141 0.48722 0.48859 0.49044 0.49207 0.51400 0.52480 0.52585 0.53306 0.53978 0.54189 0.55150 0.59096 0.60690 0.61787 1.29595 1.29608 Angle between quadratic step and forces= 65.71 degrees. 1 2 0.00030594 0.00000009 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.63436 2.62963 2.06317 2.64187 2.06289 2.67145 2.80034 2.79826 2.64011 2.79836 2.55692 2.67144 2.64018 2.64167 2.79991 2.63432 2.06278 2.62967 2.06326 2.63392 2.06283 2.06468 2.57025 3.35872 3.34765 3.32094 2.53350 2.53382 3.34805 2.57198 3.36313 3.36302 3.31191 2.56366 2.69404 3.31181 2.69406 2.63394 2.06469 2.06282 1.82431 2.18701 1.82698 2.18701 2.09617 2.08827 2.09851 2.10950 2.08277 2.09051 2.07506 2.15945 2.04824 2.03953 2.08949 2.15384 1.98649 2.14661 2.14634 2.03973 2.15377 2.08940 2.07514 2.04809 2.15958 2.10953 2.08928 2.08399 2.09621 2.08858 2.09815 2.08947 2.10168 2.09182 2.10624 2.09296 2.08343 1.98339 2.14790 2.14634 2.14059 2.15128 1.98816 1.66646 2.05607 2.02173 2.20538 2.04839 2.13729 2.09636 1.66368 2.15431 2.15422 1.97343 1.66098 2.04886 2.06358 2.17038 2.04890 2.17021 2.06370 1.66102 2.10617 2.09304 2.08340 2.08956 2.10159 2.09181 1.91230 1.87459 3.16284 3.16317 3.13822 3.14489 0.02174 -3.08940 3.13976 0.02862 -0.00054 3.11785 -3.11842 -0.00003 -0.01952 -3.12837 3.09148 -0.01736 -3.11854 -0.00352 -0.00761 3.10741 2.44958 -0.80216 -0.65973 2.37172 0.67907 -2.37209 -2.43487 0.79715 0.02460 -3.08040 3.13778 0.03278 -0.67995 2.43597 2.37122 -0.79604 3.06383 -0.02084 0.02088 -3.06379 3.12257 0.00910 0.00565 -3.10782 -3.14006 -0.03473 -0.02483 3.08050 0.01674 -3.09488 3.12830 0.01668 0.65887 -2.37269 -2.45311 0.79851 -0.02022 -3.13851 3.09149 -0.02680 0.00096 -3.11808 3.11912 0.00008 0.02156 -3.08396 3.14073 0.03521 0.01181 -3.03935 3.03308 -0.01808 -2.99983 0.05906 3.00414 -0.05417 -0.04322 3.10122 0.01176 3.10192 -3.13301 -0.04286 -3.04751 0.09721 0.02647 -3.06494 1.96044 -1.23397 -2.86396 0.22600 2.86399 -0.22597 -0.13967 3.02977 0.00008 -3.11170 3.11196 0.00017 0.13956 -3.02998 -0.02262 -3.14114 3.08258 -0.03594 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00008 0.00003 0.00010 0.00002 -0.00002 -0.00000 -0.00004 -0.00002 0.00002 -0.00009 -0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00007 -0.00000 0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00009 -0.00003 0.00008 -0.00004 0.00006 0.00004 0.00006 0.00003 -0.00005 -0.00009 -0.00004 -0.00009 -0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00003 -0.00007 -0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00003 0.00007 -0.00008 0.00005 -0.00010 0.00004 0.00061 0.00049 -0.00060 -0.00048 -0.00031 -0.00044 0.00002 0.00001 0.00017 0.00015 -0.00030 -0.00045 0.00028 0.00030 -0.00018 -0.00020 -0.00033 -0.00023 0.00033 0.00023 0.00014 0.00012 -0.00000 -0.00003 0.00002 -0.00000 -0.00014 -0.00011 -0.00003 0.00000 -0.00009 -0.00005 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00008 0.00003 0.00010 0.00002 -0.00002 -0.00000 -0.00004 -0.00002 0.00002 -0.00009 -0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00007 -0.00000 0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00009 -0.00003 0.00008 -0.00004 0.00006 0.00004 0.00006 0.00003 -0.00005 -0.00009 -0.00004 -0.00009 -0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00003 -0.00007 -0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00003 0.00007 -0.00008 0.00005 -0.00010 0.00004 0.00061 0.00049 -0.00060 -0.00048 -0.00031 -0.00044 0.00002 0.00001 0.00017 0.00015 -0.00030 -0.00045 0.00028 0.00030 -0.00018 -0.00020 -0.00033 -0.00023 0.00033 0.00023 0.00014 0.00012 -0.00000 -0.00003 0.00002 -0.00000 -0.00014 -0.00011 -0.00003 0.00000 -0.00009 -0.00005 2.63434 2.62964 2.06317 2.64189 2.06290 2.67145 2.80030 2.79825 2.64013 2.79834 2.55692 2.67144 2.64019 2.64167 2.79990 2.63430 2.06279 2.62969 2.06326 2.63390 2.06283 2.06468 2.57024 3.35872 3.34761 3.32093 2.53351 2.53380 3.34804 2.57201 3.36313 3.36301 3.31189 2.56365 2.69404 3.31179 2.69406 2.63391 2.06469 2.06281 1.82432 2.18701 1.82698 2.18701 2.09616 2.08828 2.09850 2.10953 2.08275 2.09051 2.07505 2.15946 2.04824 2.03954 2.08947 2.15384 1.98648 2.14661 2.14635 2.03973 2.15381 2.08937 2.07515 2.04811 2.15956 2.10954 2.08927 2.08399 2.09619 2.08860 2.09816 2.08947 2.10168 2.09182 2.10626 2.09296 2.08340 1.98340 2.14792 2.14631 2.14057 2.15130 1.98815 1.66645 2.05605 2.02175 2.20538 2.04838 2.13729 2.09637 1.66368 2.15430 2.15422 1.97344 1.66100 2.04886 2.06354 2.17042 2.04891 2.17024 2.06366 1.66104 2.10619 2.09303 2.08339 2.08955 2.10158 2.09183 1.91224 1.87459 3.16284 3.16316 3.13823 3.14485 0.02175 -3.08932 3.13979 0.02872 -0.00052 3.11783 -3.11842 -0.00007 -0.01955 -3.12835 3.09139 -0.01741 -3.11851 -0.00351 -0.00761 3.10738 2.44957 -0.80218 -0.65970 2.37173 0.67907 -2.37210 -2.43485 0.79716 0.02462 -3.08033 3.13778 0.03283 -0.67996 2.43597 2.37123 -0.79603 3.06391 -0.02087 0.02095 -3.06383 3.12263 0.00914 0.00570 -3.10779 -3.14010 -0.03483 -0.02487 3.08041 0.01670 -3.09487 3.12828 0.01671 0.65883 -2.37272 -2.45318 0.79846 -0.02020 -3.13851 3.09146 -0.02684 0.00096 -3.11809 3.11914 0.00008 0.02157 -3.08390 3.14076 0.03528 0.01173 -3.03929 3.03298 -0.01804 -2.99922 0.05954 3.00354 -0.05465 -0.04353 3.10077 0.01178 3.10192 -3.13284 -0.04270 -3.04781 0.09676 0.02676 -3.06465 1.96026 -1.23416 -2.86429 0.22577 2.86432 -0.22574 -0.13953 3.02989 0.00008 -3.11173 3.11198 0.00017 0.13942 -3.03009 -0.02265 -3.14113 3.08249 -0.03598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001395 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.648797e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 18 19 20 20 21 21 23 23 24 33 35 37 39 2 24 31 3 25 4 12 5 23 6 18 7 11 8 12 9 26 10 30 11 29 27 13 14 17 15 16 37 17 33 19 22 20 21 39 22 35 24 28 32 34 36 38 40 1.394 1.3915 1.0918 1.398 1.0916 1.4137 1.4819 1.4808 1.3971 1.4808 1.3531 1.4137 1.3971 1.3979 1.4816 1.394 1.0916 1.3916 1.0918 1.3938 1.0916 1.0926 1.3601 1.7774 1.7715 1.7574 1.3407 1.3408 1.7717 1.361 1.7797 1.7796 1.7526 1.3566 1.4256 1.7525 1.4256 1.3938 1.0926 1.0916 0.9654 1.1573 0.9668 1.1573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 24 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 6 6 10 3 3 7 12 12 14 13 14 14 16 15 15 17 13 5 5 19 18 19 19 21 20 20 22 18 4 4 24 1 1 23 16 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 33 37 24 31 31 3 25 25 4 12 12 5 23 23 6 18 18 7 11 11 8 12 12 9 26 26 10 30 30 11 29 29 10 27 27 7 13 13 14 17 17 15 16 37 37 17 33 33 16 19 22 22 20 21 39 39 22 35 35 21 24 28 28 23 32 32 34 38 120.1014 119.6491 120.2357 120.8656 119.334 119.7774 118.8921 123.7274 117.3553 116.8564 119.719 123.4058 113.8175 122.992 122.9761 116.8678 123.4022 119.7138 118.8967 117.3471 123.735 120.8672 119.7069 119.4038 120.104 119.6671 120.2154 119.7177 120.4173 119.8525 120.6786 119.9176 119.3715 113.6399 123.0657 122.9761 122.6468 123.2593 113.9135 95.4809 117.804 115.8369 126.3589 117.3641 122.4575 120.1127 95.3218 123.4327 123.4277 113.0694 95.1672 117.3909 118.2343 124.3538 117.3935 124.3438 118.2416 95.1694 120.6748 119.9226 119.3698 119.7227 120.412 119.852 109.567 107.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 21 20 21 35 39 35 36 40 36 40 36 40 -1 -1 -2 181.2172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2361 179.8066 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 24 24 31 31 2 2 31 31 1 1 25 25 2 2 12 12 2 2 4 4 3 3 23 23 3 3 5 5 4 4 18 18 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 8 8 7 7 26 26 8 8 30 30 9 9 29 29 3 3 7 7 12 17 12 14 13 13 14 14 37 37 14 16 15 33 15 17 5 22 5 19 18 18 19 19 39 39 20 35 4 4 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 20 20 20 20 21 21 23 23 23 2 2 2 2 24 24 24 24 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 23 23 23 23 6 6 6 6 18 18 18 18 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 17 17 15 15 16 16 16 16 37 37 17 17 33 33 19 19 22 22 20 20 21 21 21 21 22 22 24 24 24 3 25 3 25 23 32 23 32 4 12 4 12 5 23 5 23 7 13 7 13 6 18 6 18 24 28 24 28 7 11 7 11 19 22 19 22 8 12 8 12 10 27 10 27 9 26 9 26 3 13 3 13 10 30 10 30 11 29 11 29 6 27 6 27 14 17 14 17 15 15 16 16 16 37 17 33 17 33 38 38 13 13 34 34 20 20 21 21 21 39 22 35 22 35 18 18 1 32 1 1.2457 -177.0095 179.8952 1.64 -0.0307 178.6396 -178.6722 -0.002 -1.1187 -179.2423 177.1288 -0.9948 -178.6789 -0.2017 -0.4359 178.0413 140.3504 -45.9602 -37.7999 135.8895 38.908 -135.9107 -139.5078 45.6735 1.4092 -176.4942 179.7818 1.8784 -38.9585 139.5709 135.8611 -45.6095 175.5443 -1.1941 1.1961 -175.5423 178.91 0.5212 0.3235 -178.0652 -179.912 -1.9901 -1.4224 176.4995 0.9593 -177.3234 179.2383 0.9556 37.7507 -135.9451 -140.553 45.7512 -1.1586 -179.8233 177.1292 -1.5355 0.0552 -178.6528 178.7125 0.0045 1.2352 -176.6979 179.9506 2.0175 0.6767 -174.1417 173.7828 -1.0357 -171.8776 3.3837 172.1244 -3.1039 -2.4764 177.6865 0.674 177.7267 -179.5081 -2.4554 -174.6093 5.5697 1.5168 -175.6084 112.3249 -70.701 -164.0928 12.9488 164.0947 -12.947 -8.0024 173.5931 0.0046 -178.2873 178.3019 0.01 7.9961 -173.6048 -1.296 -179.9738 176.6188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 516 A 486 A 486 868 516 118 118 3361.6188549055 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0305284263 0.000000 1.394044 0.000000 2.428474 1.398018 0.000000 2.796634 2.421300 1.413669 0.000000 4.276115 3.752805 2.466271 1.480773 0.000000 5.023659 4.203536 2.855011 2.481235 1.480828 0.000000 4.828092 3.709410 2.480336 2.855594 2.466465 1.413665 0.000000 5.947896 4.761008 3.710348 4.204977 3.752927 2.421262 1.397911 0.000000 7.021618 5.947197 4.828663 5.024902 4.276184 2.796617 2.428380 1.394021 0.000000 7.154237 6.262038 5.028996 4.825977 3.804718 2.425241 2.809295 2.413650 1.391563 0.000000 6.250578 5.503806 4.202537 3.702928 2.534306 1.397121 2.430709 2.781717 2.408767 1.393812 0.000000 3.810538 2.539878 1.481874 2.473789 2.763571 2.473485 1.481649 2.539675 3.810287 4.289473 3.763344 0.000000 4.481222 3.132046 2.499044 3.631550 3.920563 3.630786 2.497785 3.129204 4.478671 5.188237 4.842859 1.360119 0.000000 4.249532 3.102798 3.137834 4.334863 5.004099 5.118661 4.153431 4.881685 6.245988 6.916443 6.434775 2.759911 1.777357 0.000000 6.005768 4.833060 4.712772 5.850455 6.238476 6.135454 5.061705 5.466874 6.760805 7.587565 7.316763 3.938913 2.616104 1.757365 0.000000 6.750027 5.458555 5.061354 6.139129 6.251236 5.869622 4.730533 4.853803 6.031297 6.949910 6.880552 3.946148 2.619040 2.661517 1.340669 0.000000 6.242899 4.878337 4.154190 5.123223 5.013568 4.346788 3.147242 3.110518 4.260450 5.200036 5.234669 2.762420 1.771500 2.974863 2.668317 1.771711 0.000000 5.166651 4.824681 3.618343 2.491077 1.353066 2.490940 3.618137 4.823583 5.165400 4.463992 3.116928 3.917374 4.891492 5.831461 6.949680 6.963876 5.842157 0.000000 6.905136 6.435244 5.125183 4.157592 2.766144 3.149113 4.347355 5.220782 5.177742 4.243476 3.101504 5.027908 5.861783 7.006610 7.820753 7.576805 6.356534 1.779694 0.000000 7.529185 7.239553 6.063544 5.028725 3.912955 4.681908 5.778884 6.776239 6.864567 5.988877 4.833456 6.151950 6.830381 7.652443 8.424279 8.331010 7.395666 2.607815 1.752588 0.000000 6.867778 6.779063 5.779496 4.682064 3.912896 5.028532 6.063110 7.237389 7.526717 6.736802 5.458173 6.152023 6.830619 7.383016 8.312714 8.436570 7.662663 2.607776 2.664523 1.356628 0.000000 5.180729 5.223371 4.347983 3.149286 2.766024 4.157429 5.125082 6.434371 6.904062 6.232134 4.867431 5.028109 5.862363 6.342371 7.554885 7.828213 7.014605 1.779632 2.969260 2.664512 1.752536 0.000000 2.408816 2.781761 2.430744 1.397084 2.534268 3.702622 4.202894 5.505393 6.251889 5.931972 4.739029 3.763629 4.844056 5.220792 6.856784 7.316297 6.437988 3.117535 4.867991 5.459148 4.834610 3.102753 0.000000 1.391539 2.413618 2.809290 2.425170 3.804639 4.825184 5.028921 6.263404 7.155131 7.014493 5.931351 4.289690 5.190031 5.186248 6.923057 7.580585 6.916224 4.464980 6.233024 6.738681 5.991291 4.245856 1.393821 0.000000 2.150832 1.091636 2.159159 3.413696 4.623448 4.842735 4.056979 4.883035 6.166842 6.701376 6.126578 2.777677 2.971604 2.678185 4.318045 5.003838 4.615449 5.741707 7.264973 8.113918 7.706162 6.217817 3.872545 3.397497 0.000000 6.168042 4.883259 4.057646 4.843874 4.622913 3.413183 2.158260 1.091577 2.151513 3.397987 3.872521 2.776324 2.966265 4.620384 5.014017 4.333163 2.677392 5.739677 6.214065 7.701768 8.110272 7.263074 6.128286 6.703179 4.758137 0.000000 6.675352 6.115336 4.835254 4.042942 2.772651 2.160637 3.421912 3.873275 3.395091 2.151808 1.092582 4.632116 5.759512 7.259161 8.206558 7.825555 6.230661 2.960020 2.677492 4.370765 5.048519 4.598077 4.847100 6.134750 6.856688 4.963382 0.000000 3.395086 3.873285 3.421970 2.160662 2.772712 4.042936 4.835816 6.117093 6.676964 6.135735 4.847457 4.632433 5.760492 6.216352 7.801982 8.208539 7.264190 2.960539 4.598646 5.049299 4.371558 2.678359 1.092589 2.151804 4.963322 6.858574 4.706104 0.000000 8.135649 7.301251 6.078839 5.778023 4.687510 3.411449 3.900839 3.405616 2.160139 1.091604 2.156157 5.380725 6.263846 8.000292 8.620464 7.919506 6.166108 5.179792 4.683531 6.411957 7.280351 6.925363 6.795716 7.915799 7.757236 4.300940 2.473290 6.882160 0.000000 7.927430 6.814703 5.781851 6.075652 5.367694 3.888392 3.412872 2.154548 1.091830 2.158187 3.400941 4.691366 5.192016 6.943392 7.285117 6.431369 4.701065 6.240752 6.141400 7.829220 8.556446 7.987372 7.292944 8.139735 6.918717 2.470488 4.298457 7.733769 2.493701 0.000000 1.091783 2.154337 3.412809 3.888358 5.367559 6.074080 5.780870 6.814960 7.926891 8.138271 7.291176 4.691377 5.194643 4.691468 6.404779 7.269796 6.937971 6.242163 7.988601 8.559455 7.833182 6.144962 3.401061 2.158342 2.469078 6.919622 7.731729 4.298557 9.118196 8.779719 0.000000 2.160054 3.405552 3.900829 3.411376 4.687456 5.777284 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9.746356 9.615751 9.026377 8.561813 8.552843 5.967902 6.663630 9.937740 9.486200 10.280804 8.851809 7.876734 9.454267 2.405459 2.957727 10.247351 10.867432 0.966795 0.000000 8.933537 8.596286 7.391227 6.417583 5.236444 5.815931 6.875051 7.728561 7.676669 6.764029 5.773352 7.336392 7.906729 8.750878 9.331250 9.131136 8.243048 3.979690 2.732758 1.425624 2.460815 4.034015 6.884735 8.160248 9.430363 8.645131 5.261936 6.453949 7.033964 8.550159 9.960795 8.689484 9.799882 10.522343 2.965393 3.758321 10.195298 10.513379 0.000000 10.078277 9.710310 8.488673 7.551975 6.337286 6.806569 7.832675 8.584990 8.439541 7.516708 6.649371 8.346938 8.847798 9.703916 10.153416 9.879858 9.030228 5.110761 3.734648 2.582790 3.538571 5.172288 8.041665 9.316337 10.517598 9.486910 6.120266 7.600262 7.677951 9.238395 11.104132 9.838391 10.433684 11.155781 3.758624 4.311988 10.986254 11.230638 1.157318 0.000000 C22H10N2O2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.50759999999985 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1187,3.4927,-2.3438;-1.7673,2.3656,-1.8415;-1.0444,1.2286,-1.4686;.3599,1.2284,-1.631;1.0772,-.0097,-1.2499;.36,-1.2528,-1.6149;-1.0441,-1.2516,-1.4515;-1.7662,-2.3952,-1.805;-1.1172,-3.5287,-2.2921;.2647,-3.5256,-2.4556;.9965,-2.3852,-2.1291;-1.6693,-.0081,-.9434;-2.6333,-.0028,.0161;-3.2628,1.4962,.7343;-4.2129,.6994,1.9797;-4.231,-.6411,1.9907;-3.2769,-1.4786,.7549;2.2269,-.0051,-.5364;3.0377,-1.4862,.0261;4.0616,-.6724,1.1926;4.0616,.6842,1.1838;3.0377,1.483,.007;.996,2.3537,-2.1611;.2635,3.4887,-2.5047;-2.8564,2.3644,-1.7664;-2.8549,-2.3936,-1.7257;2.0738,-2.3697,-2.3105;2.0734,2.3363,-2.3416;.7757,-4.4027,-2.8572;-1.7008,-4.4102,-2.565;-1.703,4.3692,-2.6305;.7742,4.3603,-2.9183;-4.8978,-1.3548,2.9386;-5.6442,-1.8132,2.5327;4.8623,1.4941,2.0414;5.5054,2.1716,2.7246;-4.8571,1.5101,2.8315;-5.2651,.9532,3.5083;4.862,-1.4712,2.0606;5.5046,-2.1403,2.7526; 0.1676691 0.0823426 0.0800997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 498 498 498 498 498 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2695.27758524549 -2695.27758525 1 2.680832117007e+03 -1.306724891593e+04 4.329550887195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146942908 LenY= 2146676136 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12026 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.34D-14 1.00D-09 XBig12= 2.33D+02 7.16D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.34D-14 1.00D-09 XBig12= 3.33D+01 1.23D+00. 120 vectors produced by pass 2 Test12= 4.34D-14 1.00D-09 XBig12= 1.55D+00 2.12D-01. 120 vectors produced by pass 3 Test12= 4.34D-14 1.00D-09 XBig12= 3.26D-02 3.71D-02. 120 vectors produced by pass 4 Test12= 4.34D-14 1.00D-09 XBig12= 5.21D-04 2.48D-03. 120 vectors produced by pass 5 Test12= 4.34D-14 1.00D-09 XBig12= 4.99D-06 3.18D-04. 120 vectors produced by pass 6 Test12= 4.34D-14 1.00D-09 XBig12= 4.43D-08 1.74D-05. 84 vectors produced by pass 7 Test12= 4.34D-14 1.00D-09 XBig12= 2.44D-10 1.76D-06. 4 vectors produced by pass 8 Test12= 4.34D-14 1.00D-09 XBig12= 1.41D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 4.34D-14 1.00D-09 XBig12= 8.98D-15 1.24D-08. 1 vectors produced by pass 10 Test12= 4.34D-14 1.00D-09 XBig12= 1.78D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 932 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.020 2.536 348.040 6.835 -0.641 262.080 406.330 2.301 438.680 5.078 -0.991 305.952 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT19302.200S 2024-11-24T21:47:38.000 -89.07904 -89.07898 -89.05552 -89.05186 -19.31858 -19.31669 -14.47630 -14.47623 -10.41152 -10.41085 -10.39933 -10.39231 -10.38495 -10.38482 -10.37088 -10.37076 -10.34230 -10.33253 -10.33238 -10.33178 -10.33173 -10.32852 -10.32233 -10.32213 -10.31904 -10.31881 -10.31820 -10.31779 -10.31764 -10.31731 -8.12978 -8.12973 -8.10722 -8.10348 -6.08434 -6.08432 -6.08012 -6.08009 -6.07431 -6.07429 -6.06164 -6.05791 -6.05772 -6.05403 -6.05168 -6.04799 -1.19698 -1.17158 -1.04916 -1.02393 -1.01765 -1.00602 -0.98574 -0.96773 -0.93738 -0.91546 -0.91404 -0.88485 -0.87690 -0.85778 -0.85087 -0.84713 -0.81654 -0.78362 -0.77713 -0.74382 -0.72892 -0.71444 -0.70447 -0.70095 -0.70084 -0.67934 -0.65965 -0.63988 -0.63464 -0.60526 -0.58556 -0.57700 -0.57522 -0.56293 -0.55913 -0.55424 -0.55215 -0.55003 -0.54448 -0.54130 -0.53823 -0.52338 -0.51637 -0.51114 -0.50338 -0.49367 -0.48109 -0.47675 -0.47572 -0.47421 -0.47322 -0.47231 -0.46686 -0.46142 -0.45961 -0.45153 -0.44945 -0.44869 -0.44086 -0.42758 -0.42372 -0.41676 -0.40432 -0.39176 -0.38661 -0.36894 -0.35541 -0.34533 -0.33588 -0.33421 -0.29016 -0.25818 -0.03879 -0.01113 0.01146 0.03059 0.04513 0.04771 0.05019 0.06300 0.06551 0.08219 0.08461 0.10638 0.11420 0.11951 0.12076 0.12598 0.13787 0.14133 0.14980 0.16410 0.16807 0.17217 0.17600 0.18082 0.19073 0.19906 0.20499 0.21455 0.21910 0.22029 0.22388 0.22789 0.23683 0.23798 0.24729 0.28516 0.29017 0.32606 0.32831 0.33701 0.34447 0.35857 0.36032 0.36601 0.37229 0.37475 0.37595 0.37809 0.38361 0.38993 0.39136 0.39417 0.40019 0.41841 0.41945 0.43832 0.44206 0.44392 0.44636 0.45092 0.47546 0.47957 0.48452 0.49150 0.50677 0.50979 0.51054 0.51332 0.52227 0.52606 0.53220 0.53731 0.53939 0.54692 0.55016 0.55410 0.55994 0.56568 0.56795 0.57051 0.57381 0.58012 0.58346 0.58474 0.59311 0.59961 0.60029 0.60968 0.61343 0.62362 0.62570 0.63563 0.64125 0.64458 0.64601 0.65647 0.65740 0.66299 0.66753 0.66933 0.67038 0.67491 0.67640 0.68537 0.69048 0.70133 0.70483 0.70605 0.71549 0.71847 0.72469 0.72874 0.73362 0.73647 0.74080 0.74209 0.74494 0.74740 0.75000 0.75387 0.75592 0.76563 0.76780 0.77064 0.77532 0.78560 0.78693 0.79016 0.80005 0.80211 0.82055 0.82337 0.82446 0.83309 0.84517 0.84554 0.84912 0.85675 0.85820 0.86412 0.86715 0.88578 0.89261 0.89489 0.90567 0.91522 0.92580 0.92937 0.93678 0.93829 0.94130 0.94733 0.94816 0.95814 0.96543 0.97431 0.98061 0.98949 0.99776 1.00320 1.00518 1.01199 1.01345 1.01863 1.02118 1.02729 1.03228 1.03478 1.05515 1.05828 1.06603 1.08427 1.09199 1.09991 1.11546 1.12468 1.14046 1.14522 1.15104 1.15527 1.16391 1.17663 1.19341 1.20478 1.20648 1.21088 1.21804 1.22988 1.24028 1.24400 1.25075 1.25526 1.27771 1.29169 1.29928 1.30392 1.30628 1.32149 1.32603 1.33658 1.35516 1.36436 1.37004 1.37752 1.38374 1.40057 1.40783 1.41136 1.42080 1.44301 1.44599 1.45084 1.51622 1.54030 1.54271 1.56051 1.57128 1.57522 1.58245 1.60265 1.60364 1.63013 1.64565 1.65145 1.65702 1.66823 1.67929 1.68983 1.69681 1.69917 1.70927 1.72705 1.74031 1.75587 1.75923 1.76814 1.77880 1.78153 1.80195 1.80438 1.80641 1.81095 1.81282 1.82037 1.82427 1.83459 1.83577 1.83719 1.84818 1.85839 1.86253 1.88753 1.89291 1.90000 1.90366 1.90386 1.91258 1.92199 1.94539 1.95280 1.96116 1.97119 1.99177 1.99318 1.99605 2.00274 2.01654 2.02439 2.02848 2.03078 2.03313 2.03417 2.06294 2.06967 2.07087 2.07592 2.12408 2.13405 2.14342 2.16176 2.16226 2.16470 2.17346 2.20389 2.21082 2.21871 2.22915 2.23323 2.23336 2.24551 2.25827 2.27787 2.28367 2.29695 2.30449 2.30473 2.32483 2.32832 2.32994 2.33524 2.33666 2.34019 2.34551 2.35905 2.38040 2.38367 2.38548 2.39329 2.41050 2.41467 2.43922 2.44610 2.46497 2.46838 2.50259 2.50504 2.53574 2.57184 2.58298 2.59078 2.61808 2.63944 2.66199 2.67126 2.68717 2.69263 2.70664 2.71397 2.72148 2.77033 2.80297 2.80651 2.81912 2.82566 2.83976 2.85618 2.92539 2.93748 2.96109 2.97760 2.99142 2.99594 3.00443 3.01942 3.02416 3.03329 3.05366 3.06928 3.09521 3.10324 3.12792 3.14351 3.14667 3.14795 3.15826 3.22335 3.24428 3.27473 3.32389 3.38606 3.41647 3.52025 3.54401 3.62543 3.67759 3.70035 3.78555 3.83046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C S C C S C S C C S C C H H H H H H H H O H C N O H C N -0.003894 -0.064433 0.006498 0.003517 0.084775 0.002956 0.007699 -0.062714 -0.004285 -0.007219 -0.070405 0.053654 -0.176686 0.106289 0.078213 0.012967 0.080308 -0.204318 0.189081 -0.127214 -0.127258 0.189665 -0.070311 -0.007170 0.025307 0.021921 0.024266 0.024220 0.028007 0.027006 0.028455 0.028301 -0.268432 0.208848 -0.133271 0.117149 -0.204750 0.199578 -0.133265 0.116945 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 35 36 37 39 40 C C C C C C C C C C C C C S C C S C S C C S C C O C N O C N 0.024561 -0.039126 0.006498 0.003517 0.084775 0.002956 0.007699 -0.040792 0.022721 0.020787 -0.046139 0.053654 -0.176686 0.106289 0.078213 0.012967 0.080308 -0.204318 0.189081 -0.127214 -0.127258 0.189665 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7127,-3.4941,-1.828;1.3896,-2.3547,-1.3957;.689,-1.2194,-.9779;-.7239,-1.2339,-1.0223;-1.4193,.0026,-.598;-.7476,1.2471,-1.0371;.6652,1.2608,-.9917;1.3438,2.406,-1.4185;.645,3.5271,-1.8637;-.7457,3.5095,-1.911;-1.4362,2.3669,-1.5103;1.3431,.0298,-.5222;2.3838,.0458,.3533;3.0862,-1.4378,1.035;4.1289,-.6162,2.1865;4.1344,.7245,2.1793;3.0721,1.537,1.0173;-2.5053,-.0028,.2092;-3.2811,1.4783,.819;-4.1958,.6707,2.0771;-4.1829,-.6858,2.0852;-3.2529,-1.4908,.8369;-1.3907,-2.3718,-1.4833;-.6781,-3.5046,-1.8729;2.4811,-2.3427,-1.412;2.4352,2.4152,-1.4305;-2.5247,2.3393,-1.6008;-2.4796,-2.3665,-1.5733;-1.2972,4.3765,-2.2794;1.1949,4.4101,-2.1954;1.2798,-4.3691,-2.1516;-1.2128,-4.3862,-2.2314;4.8707,1.4566,3.0592;5.576,1.9163,2.5866;-4.9011,-1.4914,3.0167;-5.478,-2.1655,3.7597;4.8501,-1.4097,2.9915;5.3075,-.8402,3.6248;-4.929,1.4738,2.999;-5.5183,2.1462,3.7339; Gaussian 16 24-Nov-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 114 C1[X(C22H10N2O2S4)] RwB97XD def2TZVPP SP #P wb97xd/def2tzvpp geom=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.50759999999985 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7127,-3.4941,-1.828;1.3896,-2.3547,-1.3957;.689,-1.2194,-.9779;-.7239,-1.2339,-1.0223;-1.4193,.0026,-.598;-.7476,1.2471,-1.0371;.6652,1.2608,-.9917;1.3438,2.406,-1.4185;.645,3.5271,-1.8637;-.7457,3.5095,-1.911;-1.4362,2.3669,-1.5103;1.3431,.0298,-.5222;2.3838,.0458,.3533;3.0862,-1.4378,1.035;4.1289,-.6162,2.1865;4.1344,.7245,2.1793;3.0721,1.537,1.0173;-2.5053,-.0028,.2092;-3.2811,1.4783,.819;-4.1958,.6707,2.0771;-4.1829,-.6858,2.0852;-3.2529,-1.4908,.8369;-1.3907,-2.3718,-1.4833;-.6781,-3.5046,-1.8729;2.4811,-2.3427,-1.412;2.4352,2.4152,-1.4305;-2.5247,2.3393,-1.6008;-2.4796,-2.3665,-1.5733;-1.2972,4.3765,-2.2794;1.1949,4.4101,-2.1954;1.2798,-4.3691,-2.1517;-1.2128,-4.3862,-2.2314;4.8707,1.4566,3.0592;5.576,1.9163,2.5866;-4.9011,-1.4914,3.0167;-5.478,-2.1655,3.7597;4.8501,-1.4097,2.9915;5.3075,-.8402,3.6248;-4.929,1.4738,2.999;-5.5183,2.1462,3.7339; chk=s_b_03_oh_cn_opt.chk nproc=6 mem=16GB #P wb97xd/def2tzvpp geom=check 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 td Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 1 1 1 1 1 1 1 1 16 1 12 14 16 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 14.0030740 15.9949146 1.0078250 12.0000000 14.0030740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 2 0 1 0 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 4.5500000 5.6000000 1.0000000 3.6000000 4.5500000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1278 A 1114 A 1114 1772 1278 118 118 3361.6188549055 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0305284263 0.000000 1.394044 0.000000 2.428474 1.398018 0.000000 2.796634 2.421300 1.413669 0.000000 4.276115 3.752805 2.466271 1.480773 0.000000 5.023659 4.203536 2.855011 2.481235 1.480828 0.000000 4.828092 3.709410 2.480336 2.855594 2.466465 1.413665 0.000000 5.947896 4.761008 3.710348 4.204977 3.752927 2.421262 1.397911 0.000000 7.021618 5.947197 4.828663 5.024902 4.276184 2.796617 2.428380 1.394021 0.000000 7.154237 6.262038 5.028996 4.825977 3.804718 2.425241 2.809295 2.413650 1.391563 0.000000 6.250578 5.503806 4.202537 3.702928 2.534306 1.397121 2.430709 2.781717 2.408767 1.393812 0.000000 3.810538 2.539878 1.481874 2.473789 2.763571 2.473485 1.481649 2.539675 3.810287 4.289473 3.763344 0.000000 4.481222 3.132046 2.499044 3.631550 3.920563 3.630786 2.497785 3.129204 4.478671 5.188237 4.842859 1.360119 0.000000 4.249532 3.102798 3.137834 4.334863 5.004099 5.118661 4.153431 4.881685 6.245988 6.916443 6.434775 2.759911 1.777357 0.000000 6.005768 4.833060 4.712772 5.850455 6.238476 6.135454 5.061705 5.466874 6.760805 7.587565 7.316763 3.938913 2.616104 1.757365 0.000000 6.750027 5.458555 5.061354 6.139129 6.251236 5.869622 4.730533 4.853803 6.031297 6.949910 6.880552 3.946148 2.619040 2.661517 1.340669 0.000000 6.242899 4.878337 4.154190 5.123223 5.013568 4.346788 3.147242 3.110518 4.260450 5.200036 5.234669 2.762420 1.771500 2.974863 2.668317 1.771711 0.000000 5.166651 4.824681 3.618343 2.491077 1.353066 2.490940 3.618137 4.823583 5.165400 4.463992 3.116928 3.917374 4.891492 5.831461 6.949680 6.963876 5.842157 0.000000 6.905136 6.435244 5.125183 4.157592 2.766144 3.149113 4.347355 5.220782 5.177742 4.243476 3.101504 5.027908 5.861783 7.006610 7.820753 7.576805 6.356534 1.779694 0.000000 7.529185 7.239553 6.063544 5.028725 3.912955 4.681908 5.778884 6.776239 6.864567 5.988877 4.833456 6.151950 6.830381 7.652443 8.424279 8.331010 7.395666 2.607815 1.752588 0.000000 6.867778 6.779063 5.779496 4.682064 3.912896 5.028532 6.063110 7.237389 7.526717 6.736802 5.458173 6.152023 6.830619 7.383016 8.312714 8.436570 7.662663 2.607776 2.664523 1.356628 0.000000 5.180729 5.223371 4.347983 3.149286 2.766024 4.157429 5.125082 6.434371 6.904062 6.232134 4.867431 5.028109 5.862363 6.342371 7.554885 7.828213 7.014605 1.779632 2.969260 2.664512 1.752536 0.000000 2.408816 2.781761 2.430744 1.397084 2.534268 3.702622 4.202894 5.505393 6.251889 5.931972 4.739029 3.763629 4.844056 5.220792 6.856784 7.316297 6.437988 3.117535 4.867991 5.459148 4.834610 3.102753 0.000000 1.391539 2.413618 2.809290 2.425170 3.804639 4.825184 5.028921 6.263404 7.155131 7.014493 5.931351 4.289690 5.190031 5.186248 6.923057 7.580585 6.916224 4.464980 6.233024 6.738681 5.991291 4.245856 1.393821 0.000000 2.150832 1.091636 2.159159 3.413696 4.623448 4.842735 4.056979 4.883035 6.166842 6.701376 6.126578 2.777677 2.971604 2.678185 4.318045 5.003838 4.615449 5.741707 7.264973 8.113918 7.706162 6.217817 3.872545 3.397497 0.000000 6.168042 4.883259 4.057646 4.843874 4.622913 3.413183 2.158260 1.091577 2.151513 3.397987 3.872521 2.776324 2.966265 4.620384 5.014017 4.333163 2.677392 5.739677 6.214065 7.701768 8.110272 7.263074 6.128286 6.703179 4.758137 0.000000 6.675352 6.115336 4.835254 4.042942 2.772651 2.160637 3.421912 3.873275 3.395091 2.151808 1.092582 4.632116 5.759512 7.259161 8.206558 7.825555 6.230661 2.960020 2.677492 4.370765 5.048519 4.598077 4.847100 6.134750 6.856688 4.963382 0.000000 3.395086 3.873285 3.421970 2.160662 2.772712 4.042936 4.835816 6.117093 6.676964 6.135735 4.847457 4.632433 5.760492 6.216352 7.801982 8.208539 7.264190 2.960539 4.598646 5.049299 4.371558 2.678359 1.092589 2.151804 4.963322 6.858574 4.706104 0.000000 8.135649 7.301251 6.078839 5.778023 4.687510 3.411449 3.900839 3.405616 2.160139 1.091604 2.156157 5.380725 6.263846 8.000292 8.620464 7.919506 6.166108 5.179792 4.683531 6.411957 7.280351 6.925363 6.795716 7.915799 7.757236 4.300940 2.473290 6.882160 0.000000 7.927430 6.814703 5.781851 6.075652 5.367694 3.888392 3.412872 2.154548 1.091830 2.158187 3.400941 4.691366 5.192016 6.943392 7.285117 6.431369 4.701065 6.240752 6.141400 7.829220 8.556446 7.987372 7.292944 8.139735 6.918717 2.470488 4.298457 7.733769 2.493701 0.000000 1.091783 2.154337 3.412809 3.888358 5.367559 6.074080 5.780870 6.814960 7.926891 8.138271 7.291176 4.691377 5.194643 4.691468 6.404779 7.269796 6.937971 6.242163 7.988601 8.559455 7.833182 6.144962 3.401061 2.158342 2.469078 6.919622 7.731729 4.298557 9.118196 8.779719 0.000000 2.160054 3.405552 3.900829 3.411376 4.687456 5.777284 6.078820 7.302807 8.136759 7.915933 6.795167 5.380938 6.265647 6.151679 7.890759 8.611916 7.999833 5.180836 6.926374 7.282456 6.414647 4.686092 2.156152 1.091595 4.300208 7.759381 6.881213 2.473270 8.763193 9.119939 2.493896 0.000000 8.104532 6.818383 6.398901 7.429520 7.419803 6.956233 5.842439 5.778437 6.810167 7.775609 7.841284 5.225548 3.936612 3.957235 2.368193 1.361034 2.722306 8.041017 8.454052 9.153384 9.354550 8.922924 8.631131 8.929074 6.335347 5.196880 8.785535 9.492229 8.664197 7.060110 8.601516 9.956777 0.000000 8.509551 7.185097 6.813283 7.914352 7.920727 7.318955 6.111421 5.847434 6.834824 7.920205 8.133770 5.580409 4.321603 4.456053 2.944044 1.914278 2.979307 8.639557 9.042356 9.864037 10.112314 9.623832 9.137089 9.401403 6.611050 5.123516 9.128709 10.026880 8.773291 6.948439 8.967362 10.441317 0.965382 0.000000 7.680884 7.732272 6.875990 5.816225 5.236455 6.417463 7.390917 8.594128 8.931004 8.158321 6.883774 7.336700 7.907373 8.229612 9.110142 9.340802 8.760113 3.979708 4.033989 2.460712 1.425636 2.732824 5.774787 6.767150 8.650691 9.426582 6.453135 5.262846 8.687251 9.957636 8.555473 7.037485 10.206880 11.025677 0.000000 8.444639 8.589470 7.833995 6.807117 6.337435 7.551954 8.488525 9.708229 10.075731 9.314373 8.040715 8.347530 8.848847 9.016607 9.857334 10.161083 9.712523 5.110868 5.172178 3.538321 2.582802 3.734912 6.651171 7.520504 9.493427 10.513833 7.599403 6.121432 9.836040 11.100898 9.244874 7.682262 10.986660 11.841772 1.157314 0.000000 6.685079 5.667050 5.753865 6.871024 7.360987 7.390716 6.364780 6.804581 8.101113 8.918781 8.605008 5.168873 3.893696 2.634393 1.340841 2.393044 3.967593 7.988868 8.898087 9.326982 9.107180 8.384885 7.739292 7.655803 5.086591 6.325778 9.462060 8.687690 9.952415 8.610153 6.925067 8.537912 2.867224 3.428270 9.751497 10.384125 0.000000 7.608478 6.545951 6.531428 7.624237 7.987012 7.921813 6.875847 7.189198 8.422384 9.284685 9.062697 5.802705 4.476128 3.463911 1.872995 2.431872 4.177017 8.567818 9.328010 9.746356 9.615751 9.026377 8.561813 8.552843 5.967902 6.663630 9.937740 9.486200 10.280804 8.851809 7.876734 9.454267 2.405459 2.957727 10.247351 10.867432 0.966795 0.000000 8.933537 8.596286 7.391227 6.417583 5.236444 5.815931 6.875051 7.728561 7.676669 6.764029 5.773352 7.336392 7.906729 8.750878 9.331250 9.131136 8.243048 3.979690 2.732758 1.425624 2.460815 4.034015 6.884735 8.160248 9.430363 8.645131 5.261936 6.453949 7.033964 8.550159 9.960795 8.689484 9.799882 10.522343 2.965393 3.758321 10.195298 10.513379 0.000000 10.078277 9.710310 8.488673 7.551975 6.337286 6.806569 7.832675 8.584990 8.439541 7.516708 6.649371 8.346938 8.847798 9.703916 10.153416 9.879858 9.030228 5.110761 3.734648 2.582790 3.538571 5.172288 8.041665 9.316337 10.517598 9.486910 6.120266 7.600262 7.677951 9.238395 11.104132 9.838391 10.433684 11.155781 3.758624 4.311988 10.986254 11.230638 1.157318 0.000000 C22H10N2O2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.50759999999985 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;35;39;36;40;33;37;14;17;19;22;25;26;27;28;29;30;31;32;34;38/rA:40nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0O0H0C0N0O0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1187,3.4927,-2.3438;-1.7673,2.3656,-1.8415;-1.0444,1.2286,-1.4686;.3599,1.2284,-1.631;1.0772,-.0097,-1.2499;.36,-1.2528,-1.6149;-1.0441,-1.2516,-1.4515;-1.7662,-2.3952,-1.805;-1.1172,-3.5287,-2.2921;.2647,-3.5256,-2.4556;.9965,-2.3852,-2.1291;-1.6693,-.0081,-.9434;-2.6333,-.0028,.0161;-3.2628,1.4962,.7343;-4.2129,.6994,1.9797;-4.231,-.6411,1.9907;-3.2769,-1.4786,.7549;2.2269,-.0051,-.5364;3.0377,-1.4862,.0261;4.0616,-.6724,1.1926;4.0616,.6842,1.1838;3.0377,1.483,.007;.996,2.3537,-2.1611;.2635,3.4887,-2.5047;-2.8564,2.3644,-1.7664;-2.8549,-2.3936,-1.7257;2.0738,-2.3697,-2.3105;2.0734,2.3363,-2.3416;.7757,-4.4027,-2.8572;-1.7008,-4.4102,-2.565;-1.703,4.3692,-2.6305;.7742,4.3603,-2.9183;-4.8978,-1.3548,2.9386;-5.6442,-1.8132,2.5327;4.8623,1.4941,2.0414;5.5054,2.1716,2.7246;-4.8571,1.5101,2.8315;-5.2651,.9532,3.5083;4.862,-1.4712,2.0606;5.5046,-2.1403,2.7526; 0.1676691 0.0823426 0.0800997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1210 1206 1209 1210 1210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2696.06086898527 -2696.53199491256 -0.471125927289 -2696.84905886195 -0.317063949394 -2696.84676959876 0.002289263188 -2696.57764156655 0.269128032215 -2697.01732070704 -0.439679140490 -2697.03080380044 -0.013483093401 -2697.03135346563 -0.000549665191 -2697.03158912099 -0.000235655356 -2697.03163112231 -0.000042001322 -2697.03164150846 -0.000010386148 -2697.03164244134 -0.000000932883 -2697.03164257161 -0.000000130266 -2697.03164259347 -0.000000021867 -2697.03164259660 -0.000000003127 -2697.03164259771 -0.000000001106 -2697.03164259803 -0.000000000327 -2697.03164259792 0.000000000109 -2697.03164260 18 2.688751659911e+03 -1.307890285793e+04 4.331531228939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2144198896 LenY= 2142564334 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. PT32443.800S 2024-11-24T23:17:42.000 -89.09049 -89.09047 -89.06736 -89.06412 -19.31390 -19.31187 -14.46459 -14.46455 -10.40262 -10.40188 -10.39062 -10.38664 -10.37892 -10.37711 -10.35508 -10.35502 -10.33345 -10.32388 -10.32377 -10.32311 -10.32307 -10.31986 -10.31114 -10.31099 -10.30793 -10.30776 -10.30709 -10.30678 -10.30642 -10.30615 -8.12242 -8.12240 -8.09995 -8.09666 -6.07114 -6.07112 -6.06721 -6.06719 -6.06213 -6.06211 -6.04855 -6.04525 -6.04490 -6.04165 -6.03957 -6.03630 -1.21076 -1.18692 -1.05317 -1.03236 -1.02324 -1.01026 -0.98705 -0.97522 -0.94313 -0.92182 -0.91280 -0.88911 -0.87706 -0.86446 -0.85792 -0.85371 -0.82158 -0.78789 -0.77860 -0.74749 -0.73115 -0.71867 -0.70844 -0.70624 -0.69959 -0.67902 -0.66178 -0.64232 -0.63514 -0.60526 -0.58622 -0.57754 -0.57533 -0.56470 -0.56040 -0.55552 -0.55261 -0.55126 -0.54456 -0.54196 -0.53810 -0.52507 -0.51774 -0.51149 -0.50481 -0.49429 -0.48329 -0.47952 -0.47818 -0.47683 -0.47419 -0.47333 -0.46754 -0.46150 -0.46068 -0.45143 -0.44884 -0.44825 -0.44038 -0.42889 -0.42396 -0.41593 -0.40439 -0.39292 -0.38840 -0.37043 -0.35608 -0.34647 -0.33686 -0.33554 -0.29169 -0.25989 -0.04125 -0.01639 0.00583 0.02423 0.03659 0.04031 0.04155 0.05428 0.05772 0.07200 0.07493 0.08402 0.10199 0.10322 0.10863 0.10893 0.11196 0.12145 0.12270 0.12840 0.13881 0.14486 0.14844 0.15028 0.15209 0.15679 0.15937 0.17172 0.17612 0.17795 0.17970 0.18854 0.19553 0.20090 0.20500 0.20775 0.21029 0.21281 0.22055 0.22476 0.23129 0.24333 0.24604 0.25026 0.25193 0.25954 0.26154 0.26601 0.26741 0.27108 0.28086 0.28681 0.29078 0.29141 0.29457 0.29927 0.30369 0.30459 0.30705 0.30921 0.31194 0.31273 0.31420 0.32012 0.32281 0.33228 0.33510 0.33725 0.34141 0.34962 0.35076 0.35184 0.35882 0.36035 0.36263 0.36866 0.36939 0.37302 0.37597 0.37851 0.37959 0.38648 0.38726 0.39204 0.39553 0.39723 0.40340 0.40533 0.40932 0.41229 0.41364 0.41992 0.42078 0.42735 0.43291 0.43393 0.44034 0.44555 0.44676 0.44824 0.45217 0.45346 0.45692 0.46146 0.46210 0.46535 0.47040 0.47254 0.47618 0.48189 0.48372 0.48798 0.49647 0.49767 0.49919 0.50613 0.50782 0.51029 0.51418 0.51603 0.52092 0.52491 0.52894 0.53194 0.53707 0.54249 0.54665 0.55031 0.55592 0.55678 0.56265 0.56455 0.56703 0.56984 0.57475 0.58028 0.58782 0.59215 0.59433 0.59516 0.59880 0.60099 0.60647 0.61351 0.61653 0.61798 0.62339 0.63052 0.63378 0.63829 0.64160 0.64511 0.64937 0.65565 0.65895 0.65993 0.66418 0.66658 0.66988 0.67507 0.67891 0.68135 0.68320 0.69297 0.69629 0.70059 0.70696 0.71010 0.71129 0.71420 0.71599 0.72193 0.72776 0.73122 0.73801 0.74422 0.74608 0.74969 0.75548 0.75591 0.75944 0.76091 0.76692 0.76843 0.77562 0.77908 0.78583 0.78636 0.79355 0.79872 0.80456 0.80711 0.80892 0.81574 0.82052 0.82330 0.83060 0.83334 0.84333 0.84700 0.85116 0.85772 0.86301 0.86715 0.87260 0.87620 0.87830 0.88296 0.88512 0.89289 0.90167 0.90661 0.90869 0.91100 0.91712 0.92126 0.92426 0.93089 0.93729 0.94414 0.94851 0.95323 0.95375 0.95984 0.96842 0.97424 0.97520 0.97669 0.97927 0.98311 0.98957 0.99537 1.00042 1.00420 1.00802 1.01166 1.02033 1.02724 1.03742 1.04143 1.04490 1.04998 1.05720 1.06821 1.06874 1.08239 1.08483 1.08976 1.09913 1.10352 1.10986 1.11388 1.11549 1.11845 1.12230 1.12706 1.13185 1.13647 1.14095 1.15073 1.15799 1.16631 1.17695 1.18074 1.18793 1.20024 1.20475 1.21000 1.21874 1.22109 1.22936 1.23301 1.23674 1.24168 1.24479 1.24974 1.25171 1.25959 1.26052 1.26360 1.26696 1.27753 1.28019 1.28588 1.29307 1.29761 1.30253 1.31308 1.31545 1.31709 1.31981 1.33277 1.33437 1.33954 1.34496 1.34624 1.34893 1.36321 1.36384 1.37072 1.37190 1.38142 1.39320 1.39468 1.39994 1.40531 1.41147 1.41640 1.41700 1.42620 1.43009 1.43251 1.43428 1.44368 1.44605 1.44868 1.45520 1.46296 1.46554 1.47113 1.47565 1.48722 1.49323 1.49957 1.50294 1.50939 1.51933 1.52129 1.52259 1.53355 1.53696 1.54162 1.54393 1.54571 1.56114 1.56315 1.56781 1.57389 1.57712 1.58731 1.58792 1.59096 1.59703 1.61100 1.61878 1.62197 1.62588 1.63235 1.63534 1.63695 1.63967 1.64506 1.65165 1.65478 1.65945 1.66894 1.67563 1.67611 1.67957 1.68726 1.68947 1.70184 1.70254 1.70808 1.71003 1.71622 1.71809 1.72488 1.73342 1.73889 1.74128 1.75272 1.75788 1.76114 1.76380 1.76650 1.77017 1.78366 1.79138 1.79270 1.80610 1.81149 1.81620 1.82012 1.82555 1.83122 1.83990 1.84471 1.84962 1.85956 1.86279 1.86985 1.87027 1.87122 1.87709 1.88589 1.89408 1.90094 1.90660 1.90898 1.91093 1.91385 1.92327 1.92479 1.93304 1.93470 1.93628 1.94501 1.94814 1.95342 1.96035 1.96623 1.97662 1.97789 1.98601 1.99108 2.00282 2.00387 2.00728 2.00834 2.01852 2.02277 2.03102 2.03662 2.04178 2.04962 2.05342 2.05768 2.06575 2.06787 2.07751 2.08208 2.09049 2.09373 2.09861 2.10069 2.10530 2.11303 2.11429 2.12293 2.13645 2.13966 2.14413 2.15179 2.15610 2.15908 2.16347 2.17486 2.18130 2.18539 2.19648 2.20298 2.21586 2.21924 2.22392 2.23375 2.23568 2.24525 2.24833 2.25648 2.26354 2.26840 2.27208 2.27697 2.28388 2.29024 2.29958 2.30253 2.32516 2.32595 2.34136 2.34856 2.34921 2.35011 2.35263 2.36543 2.38086 2.38494 2.39924 2.40444 2.41276 2.42133 2.43488 2.46346 2.46521 2.47196 2.48100 2.48622 2.49220 2.49782 2.51024 2.52028 2.53816 2.54381 2.55108 2.57806 2.58119 2.59023 2.59649 2.61116 2.63862 2.64048 2.65600 2.66499 2.67156 2.67527 2.68244 2.68821 2.69859 2.70791 2.70879 2.71154 2.71914 2.72766 2.73963 2.74668 2.75468 2.76333 2.77069 2.78045 2.78231 2.78362 2.78763 2.79586 2.80195 2.80689 2.82134 2.82387 2.82797 2.83463 2.83950 2.84694 2.85055 2.86141 2.86798 2.87144 2.87592 2.88115 2.88523 2.89413 2.89680 2.90032 2.90423 2.91018 2.92108 2.92348 2.93868 2.94666 2.95587 2.96232 2.96467 2.97094 2.97513 2.97670 2.98509 2.99402 2.99664 3.00632 3.01083 3.01652 3.02121 3.02718 3.02924 3.03304 3.04323 3.04653 3.05323 3.05513 3.07194 3.07272 3.07417 3.07872 3.08549 3.09371 3.09704 3.09859 3.10788 3.11047 3.11254 3.12034 3.12403 3.12695 3.12952 3.14169 3.14265 3.14791 3.14920 3.15045 3.15404 3.16029 3.16238 3.17036 3.17723 3.17790 3.18697 3.18856 3.19122 3.19419 3.19642 3.20001 3.20400 3.21354 3.21529 3.21905 3.22317 3.22891 3.24724 3.25148 3.25637 3.25935 3.26147 3.26996 3.27146 3.27674 3.28071 3.28861 3.28988 3.29481 3.30494 3.30834 3.31538 3.31733 3.32054 3.32638 3.33756 3.34976 3.35279 3.35656 3.35873 3.36128 3.36730 3.37829 3.38076 3.38320 3.38581 3.38790 3.39456 3.39862 3.40122 3.41174 3.41333 3.41417 3.41628 3.42530 3.43103 3.43520 3.44281 3.44539 3.45010 3.45304 3.45746 3.46345 3.46994 3.47311 3.47852 3.48478 3.49024 3.49308 3.49505 3.50847 3.51592 3.51848 3.52059 3.52445 3.53051 3.53653 3.54601 3.55018 3.55132 3.55340 3.56166 3.56530 3.57214 3.57692 3.57822 3.58497 3.59432 3.60777 3.61154 3.61515 3.61861 3.62117 3.62855 3.63669 3.63961 3.64961 3.65294 3.65957 3.67138 3.67289 3.69063 3.69660 3.70227 3.70500 3.70816 3.71436 3.71969 3.72283 3.72514 3.73532 3.75099 3.75491 3.75967 3.77584 3.78136 3.78913 3.79625 3.81296 3.81542 3.82340 3.82655 3.83415 3.83973 3.84104 3.84804 3.85718 3.86309 3.86445 3.86739 3.87443 3.88865 3.89141 3.89503 3.90245 3.90705 3.91056 3.92011 3.92479 3.93797 3.94161 3.94253 3.95192 3.96057 3.97950 3.98641 4.02062 4.02741 4.03428 4.03643 4.03960 4.03982 4.04374 4.04839 4.05952 4.06296 4.07343 4.07944 4.08816 4.09686 4.10985 4.11218 4.12634 4.13466 4.13809 4.14174 4.14352 4.14943 4.16535 4.17083 4.17756 4.18446 4.19930 4.20165 4.21055 4.21351 4.22314 4.23581 4.23916 4.24260 4.25757 4.26591 4.27185 4.28646 4.29405 4.30566 4.30888 4.31306 4.31331 4.31661 4.31940 4.32335 4.32432 4.32691 4.33540 4.34993 4.35164 4.35826 4.37479 4.38002 4.38386 4.39516 4.41031 4.41208 4.41284 4.42031 4.42972 4.43643 4.45189 4.46102 4.47025 4.47425 4.51188 4.52444 4.53379 4.53957 4.54408 4.55714 4.56645 4.56908 4.58443 4.58685 4.58985 4.61300 4.62094 4.62283 4.62751 4.62891 4.65090 4.65196 4.65506 4.66022 4.66894 4.67389 4.69282 4.70403 4.72198 4.72273 4.73380 4.74731 4.75889 4.76763 4.77657 4.78206 4.78543 4.81146 4.81842 4.82182 4.85756 4.85899 4.86185 4.86460 4.87606 4.89074 4.91300 4.91346 4.92781 4.93876 4.95476 4.97876 4.99004 4.99386 4.99564 5.00746 5.01233 5.01803 5.03913 5.06094 5.09020 5.10754 5.12460 5.14077 5.14855 5.16625 5.20166 5.21207 5.24117 5.25372 5.26657 5.26741 5.28229 5.29285 5.31697 5.31927 5.34395 5.36887 5.38209 5.39321 5.41238 5.43519 5.43823 5.45683 5.47132 5.50088 5.52939 5.53141 5.57445 5.59238 5.60939 5.62737 5.65102 5.66325 5.68081 5.70721 5.71421 5.71828 5.73495 5.75737 5.76587 5.79423 5.81319 5.83907 5.92146 5.93102 5.93250 5.95978 5.96766 6.02603 6.08953 6.09392 6.11159 6.12590 6.13746 6.18536 6.19752 6.20163 6.32058 6.48599 6.52021 6.62988 6.65996 6.68357 6.70981 6.72305 6.73942 6.79593 6.80214 6.81173 6.82663 6.83812 6.84080 6.85230 6.86293 6.88353 6.88427 6.89904 6.90479 6.90915 6.93062 6.97598 6.99429 7.00730 7.03781 7.06027 7.10599 7.12252 7.15729 7.33373 7.38612 7.39681 7.43602 7.45357 7.46681 7.49810 7.52838 8.96852 8.99065 8.99249 9.01383 9.46834 9.48693 9.55645 9.58897 9.59653 9.63374 9.63811 9.66908 19.99771 20.09599 20.49741 20.67293 22.35744 22.47818 22.57392 22.66612 22.78077 22.81753 23.04757 23.14290 23.17238 23.19315 23.19588 23.24166 23.28725 23.30741 23.37494 23.38249 23.39638 23.42344 23.54449 23.82708 24.06330 24.26147 32.16185 32.23530 43.98924 44.22015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C S C C S C S C C S C C H H H H H H H H O H C N O H C N -0.119948 -0.137707 0.038075 0.021914 0.040032 0.020445 0.039017 -0.132494 -0.121229 -0.121053 -0.161559 -0.016344 -0.040622 0.035437 0.121030 0.093377 -0.003870 -0.055727 0.061282 0.141537 0.141437 0.061833 -0.160898 -0.121297 0.139001 0.135447 0.141793 0.141696 0.123136 0.121623 0.122731 0.123289 -0.338312 0.209928 -0.253189 0.021946 -0.288947 0.208670 -0.253270 0.021789 -0.00000 -7.5857 -1.1016 -4.1209 8.7028 -204.2061 -192.9431 -206.4882 7.8669 -34.2248 -1.8457 -2.9936 8.2693 -5.2757 7.8669 -34.2248 -1.8457 -466.1065 -10.1193 18.0862 -82.0664 -53.8995 -74.0320 -129.4056 4.1935 -76.3133 12.7930 -12318.2746 -4145.0422 -4013.4576 333.8060 -1586.0611 55.7760 -28.2887 -581.4722 30.2685 -2924.9725 -2864.0180 -1358.4129 -90.0171 -224.9353 -5.7744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN51 ISARFRAZ 2024-11-24T00:00:00.000 0 td 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2697.0316426 RMSD=5.807e-09 Dipole=2.8341438,0.4386967,-1.8704469 Quadrupole=1.8780291,6.2929702,-8.1709993,6.2098253,24.8638841,0.9501915 PG=C01 [X(C22H10N2O2S4)] 0 0.7126619397 -3.4940803935 -1.8279972902 0 1.38963746 -2.3546862733 -1.3957424119 0 0.688964573 -1.2193892887 -0.9778766621 0 -0.7239312562 -1.2339440957 -1.0223023584 0 -1.4193265414 0.0026011097 -0.5979563711 0 -0.7476436235 1.2471340412 -1.0370826312 0 0.6652268853 1.2607946339 -0.991704689 0 1.3437561188 2.4060460942 -1.41849787 0 0.644987949 3.5271210964 -1.8637042888 0 -0.7456593963 3.5094560012 -1.910975145 0 -1.4361691147 2.3669205631 -1.510325544 0 1.3430720627 0.029790286 -0.5221953461 0 2.3838412132 0.0457659364 0.3532865577 0 3.0862005564 -1.4378089452 1.0349710005 0 4.1288605105 -0.6161568201 2.186525831 0 4.1343835178 0.724481047 2.1792986965 0 3.0720685222 1.5369675704 1.0172689592 0 -2.5052864656 -0.0027985096 0.2091678656 0 -3.2811016209 1.4782520806 0.8190126474 0 -4.195826437 0.6707336385 2.0770888876 0 -4.1829443582 -0.6858092172 2.0851885482 0 -3.2528542481 -1.4908199674 0.8368812062 0 -1.3906924695 -2.3718131144 -1.4833088393 0 -0.6781138887 -3.504607818 -1.8728539447 0 2.4810860336 -2.342687259 -1.4120075743 0 2.4352285234 2.4151927474 -1.4305024206 0 -2.5246520099 2.339313531 -1.6007640255 0 -2.4795586824 -2.3664938082 -1.5732671346 0 -1.2971866276 4.3764699729 -2.2793548539 0 1.1948726945 4.4101375155 -2.1953695246 0 1.2798013271 -4.369061583 -2.1516495941 0 -1.212760566 -4.3861849397 -2.2313983454 0 4.8707234842 1.4566385419 3.0591639157 0 5.5759837964 1.9162666189 2.5866043262 0 -4.9010555057 -1.4913998663 3.0167345111 0 -5.4779815536 -2.1655430221 3.759743704 0 4.8500665075 -1.4097123422 2.9915020559 0 5.3074878517 -0.840202768 3.6248408953 0 -4.928959263 1.4738088202 2.9990381891 0 -5.5182624182 2.1461791488 3.7339015434