Gaussian 16 GINC-BELVIS16 ALCAMI Optimization Ethion CONF164 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 101 101 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C9H22O4P2S4)] C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 362.3014219999999 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.188,1.0637,.7869;.9232,-1.1565,.9525;-3.3724,-1.3731,1.7371;2.8875,1.6189,1.1011;-2.6831,-.325,.2809;2.2911,.1303,.0326;-3.6859,.6403,-.5042;-2.0981,-1.2494,-.876;3.3929,-.9252,-.4469;1.5925,.4886,-1.3551;-.123,.0358,1.8273;-4.8509,1.245,.0981;-1.6212,-.733,-2.1395;4.3837,-1.4615,.4577;1.9199,1.6826,-2.1021;-4.5047,2.4186,.9783;-.6851,-1.7464,-2.7436;5.6163,-1.8025,-.3367;3.2869,1.6098,-2.7349;.5024,.7217,2.3995;-.7259,-.5364,2.5336;-5.4636,1.5577,-.7453;-5.4029,.4847,.6529;-2.4807,-.558,-2.7874;-1.1122,.2208,-1.9863;4.6131,-.7275,1.2331;3.9663,-2.3468,.9402;1.1401,1.7495,-2.8588;1.8303,2.5505,-1.4468;-3.9559,2.1161,1.87;-3.9188,3.1649,.442;-5.43,2.8935,1.3057;.1735,-1.9346,-2.1005;-1.1896,-2.6927,-2.9381;-.3163,-1.3641,-3.6955;6.052,-.915,-.7948;6.3604,-2.2351,.332;5.4035,-2.533,-1.1168;4.0848,1.6144,-1.9918;3.3934,.7228,-3.3589;3.4258,2.4848,-3.3705; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490549/Gau-4105205.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490549/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization Ethion CONF164 water 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 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1024 1.8092 2.0913 1.8114 1.922 1.927 1.5981 1.5922 1.5994 1.5944 1.4441 1.4459 1.4449 1.446 1.0905 1.0908 1.5073 1.0884 1.0911 1.5061 1.0904 1.0919 1.5054 1.0921 1.0912 1.5081 1.0886 1.0912 1.0899 1.0898 1.0904 1.0891 1.0899 1.09 1.0897 1.0899 1.0898 1.0904 1.0897 1.0903 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 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.4687 100.6722 115.6539 99.5263 107.2796 118.4595 111.4504 102.9614 115.715 100.1605 103.5632 117.5698 116.4018 100.9034 123.6586 123.281 121.9832 122.4103 115.8623 106.379 110.1878 109.6441 106.6597 107.8877 112.6016 104.5525 109.1732 110.9818 111.2106 108.0233 108.3712 108.4564 110.068 111.0726 110.7488 108.0981 108.3725 109.8207 108.4007 110.7862 111.2686 108.1586 112.4662 104.3388 109.144 111.1351 111.3959 108.0426 112.1653 111.6706 108.6349 108.7816 107.6121 107.8027 111.6787 111.5972 108.9394 108.6737 108.0357 107.7776 111.3916 108.9782 111.7003 107.9484 108.8469 107.8413 112.1523 111.6008 108.7442 108.7957 107.4956 107.8806 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 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 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 46.2403 174.3114 -78.8077 75.6374 -162.2303 -45.5399 40.0436 167.5028 -88.5566 70.2826 -50.1004 -166.6672 -97.3497 28.828 152.3044 -57.9848 174.4717 46.4602 -79.7426 46.4745 174.1669 157.4163 29.2401 -99.2116 76.9382 -162.4789 -47.094 158.3718 -80.9484 37.1237 -151.1021 -29.9575 88.0136 71.4969 -167.9437 -52.658 -67.5698 54.84 173.6031 175.6129 -61.9773 56.7858 55.3289 177.7387 -63.4982 -60.5027 61.3629 -179.7546 -179.545 -57.6793 61.2031 60.3245 -177.8099 -58.9274 62.6287 -178.3785 -59.329 -57.9177 61.0752 -179.8754 -178.2799 -59.2871 59.7624 -67.5384 54.8291 173.7158 175.8989 -61.7337 57.153 55.3612 177.7286 -63.3846 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 617 A 598 A 944 617 2719.4145490151 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 598 RedAO= T EigKep= 8.48D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00416 0.00548 0.00579 0.00667 0.00688 0.00724 0.00813 0.00995 0.01181 0.01713 0.01897 0.02687 0.03453 0.03861 0.05066 0.05115 0.05404 0.05515 0.05619 0.05639 0.05680 0.05705 0.05720 0.05768 0.05803 0.05886 0.05971 0.05984 0.06005 0.06015 0.06724 0.07296 0.08793 0.11347 0.11397 0.11821 0.11826 0.12587 0.12841 0.13129 0.13451 0.13599 0.13722 0.13920 0.13960 0.14026 0.15001 0.15346 0.15500 0.15818 0.15971 0.15990 0.16001 0.16002 0.16017 0.16029 0.16073 0.16085 0.16129 0.16411 0.17577 0.19941 0.20387 0.21095 0.21855 0.21904 0.22944 0.23036 0.23375 0.23434 0.24055 0.24988 0.25435 0.25620 0.26483 0.26928 0.30052 0.31545 0.31738 0.31864 0.32135 0.33478 0.34408 0.34636 0.34678 0.34692 0.34720 0.34743 0.34770 0.34773 0.34791 0.34803 0.34813 0.34826 0.34834 0.34837 0.34846 0.34855 0.34868 0.34954 0.34984 0.35044 0.35131 0.35650 0.37392 0.38405 0.38990 0.39964 0.41590 0.44864 0.48782 0.50826 0.51668 0.52460 0.63918 1.38923 -1.56392273e-09 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 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 A71 A72 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 4.04182 3.46763 4.02074 3.46830 3.68515 3.69315 3.04192 3.03288 3.04966 3.03013 2.77821 2.78341 2.77464 2.77614 2.05920 2.05974 2.85786 2.05785 2.06260 2.85181 2.06149 2.06127 2.85282 2.06251 2.06492 2.85887 2.05700 2.06299 2.06304 2.06452 2.06698 2.06227 2.06460 2.06605 2.06463 2.06611 2.06439 2.06379 2.06426 2.06689 1.77063 1.77222 2.02432 1.75286 1.87250 2.06496 1.94538 1.77599 2.03993 1.75992 1.77785 2.03634 2.03774 1.76552 2.18750 2.15212 2.12967 2.16268 2.06886 1.83045 1.91459 1.91191 1.83164 1.90331 1.95760 1.80252 1.88967 1.94922 1.95619 1.90141 1.87131 1.87948 1.89106 1.95726 1.94959 1.91223 1.87113 1.88416 1.89693 1.95465 1.94962 1.90515 1.95143 1.80449 1.89119 1.95015 1.95890 1.90044 1.94848 1.93492 1.89498 1.90262 1.88892 1.89254 1.93431 1.93456 1.90155 1.90744 1.89291 1.89210 1.93351 1.90380 1.93505 1.89304 1.90337 1.89417 1.94749 1.93257 1.89848 1.90081 1.88956 1.89370 0.69375 2.94126 -1.49329 1.17965 -2.96413 -0.92226 0.59115 2.81730 -1.65116 1.16853 -0.92951 -2.97073 -1.65237 0.56848 2.70572 -1.00308 3.04641 0.82915 -1.42711 0.80139 3.03148 2.91406 0.67036 -1.55881 1.38822 -2.79364 -0.77930 3.00332 -1.17039 0.89655 3.01698 -1.15735 0.90699 1.32726 -2.85545 -0.84063 -1.17988 0.94512 3.02236 3.08935 -1.06884 1.00840 0.95016 3.07515 -1.13079 -1.07223 1.04892 3.12952 -3.13174 -1.01059 1.07001 0.99703 3.11818 -1.08440 1.04686 3.12939 -1.06893 -1.01677 1.06577 -3.13255 3.12317 -1.07748 1.00739 -1.15984 0.96051 3.03996 3.11024 -1.05260 1.02685 0.96964 3.08999 -1.11375 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 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 0.00001 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 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-0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00008 -0.00008 -0.00007 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00023 0.00024 0.00023 -0.00008 -0.00007 -0.00005 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00017 -0.00017 -0.00017 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 4.04181 3.46762 4.02075 3.46831 3.68515 3.69315 3.04193 3.03287 3.04966 3.03013 2.77821 2.78341 2.77466 2.77615 2.05920 2.05974 2.85785 2.05785 2.06260 2.85181 2.06149 2.06127 2.85281 2.06252 2.06493 2.85887 2.05700 2.06299 2.06304 2.06452 2.06698 2.06227 2.06460 2.06605 2.06463 2.06612 2.06439 2.06378 2.06426 2.06689 1.77063 1.77221 2.02432 1.75286 1.87251 2.06496 1.94538 1.77599 2.03993 1.75994 1.77784 2.03633 2.03773 1.76553 2.18750 2.15213 2.12966 2.16268 2.06885 1.83046 1.91459 1.91191 1.83164 1.90331 1.95761 1.80252 1.88967 1.94921 1.95619 1.90141 1.87131 1.87948 1.89107 1.95726 1.94959 1.91222 1.87114 1.88418 1.89693 1.95463 1.94963 1.90514 1.95144 1.80448 1.89119 1.95014 1.95889 1.90043 1.94849 1.93492 1.89498 1.90262 1.88892 1.89253 1.93431 1.93456 1.90155 1.90744 1.89291 1.89210 1.93350 1.90381 1.93505 1.89303 1.90337 1.89417 1.94749 1.93257 1.89849 1.90081 1.88956 1.89370 0.69377 2.94129 -1.49327 1.17965 -2.96413 -0.92226 0.59107 2.81722 -1.65123 1.16857 -0.92948 -2.97069 -1.65238 0.56846 2.70569 -1.00305 3.04644 0.82917 -1.42687 0.80163 3.03170 2.91398 0.67029 -1.55887 1.38823 -2.79363 -0.77929 3.00332 -1.17040 0.89654 3.01700 -1.15734 0.90699 1.32709 -2.85562 -0.84080 -1.17989 0.94512 3.02235 3.08934 -1.06884 1.00839 0.95016 3.07516 -1.13079 -1.07224 1.04891 3.12951 -3.13174 -1.01060 1.07000 0.99704 3.11818 -1.08440 1.04685 3.12937 -1.06894 -1.01679 1.06574 -3.13257 3.12318 -1.07748 1.00739 -1.15988 0.96047 3.03991 3.11019 -1.05265 1.02680 0.96960 3.08995 -1.11379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000950 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.863152e-09 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 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1388 1.835 2.1277 1.8353 1.9501 1.9543 1.6097 1.6049 1.6138 1.6035 1.4702 1.4729 1.4683 1.4691 1.0897 1.09 1.5123 1.089 1.0915 1.5091 1.0909 1.0908 1.5096 1.0914 1.0927 1.5129 1.0885 1.0917 1.0917 1.0925 1.0938 1.0913 1.0925 1.0933 1.0926 1.0933 1.0924 1.0921 1.0924 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.4495 101.5409 115.9852 100.4317 107.2865 118.3134 111.4619 101.7568 116.8792 100.8359 101.8632 116.6736 116.7538 101.1571 125.3345 123.3076 122.0211 123.9124 118.537 104.8769 109.6981 109.5445 104.9451 109.0517 112.1622 103.2769 108.27 111.682 112.0811 108.9426 107.2183 107.6863 108.3498 112.1429 111.7032 109.5626 107.2077 107.9546 108.6859 111.9932 111.7052 109.1571 111.8087 103.3894 108.3574 111.7351 112.2365 108.887 111.6397 110.8627 108.5745 109.0124 108.2271 108.4343 110.8275 110.8421 108.9508 109.2883 108.4557 108.4095 110.7817 109.0799 110.87 108.4633 109.0552 108.5282 111.583 110.728 108.7749 108.9084 108.2638 108.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 39.7487 168.5217 -85.5593 67.5888 -169.8319 -52.8415 33.8705 161.4194 -94.6044 66.952 -53.2573 -170.2104 -94.6738 32.5715 155.0262 -57.4722 174.5467 47.5067 -81.7671 45.9164 173.6909 166.9634 38.4089 -89.3135 79.5389 -160.0636 -44.6504 172.0778 -67.0584 51.3688 172.8605 -66.311 51.9669 76.0463 -163.6052 -48.1645 -67.6019 54.1515 173.1687 177.0065 -61.2402 57.777 54.44 176.1933 -64.7895 -61.4342 60.0986 179.3082 -179.4356 -57.9028 61.3068 57.1258 178.6586 -62.1317 59.9805 179.3008 -61.245 -58.2564 61.0639 -179.4819 178.9447 -61.735 57.7193 -66.4539 55.0333 174.1767 178.2034 -60.3094 58.834 55.5564 177.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0535580760 PCM SMD-Coulomb. 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6.131954 7.827672 7.348500 0.000000 8.269790 5.414731 9.405746 5.545772 9.095264 4.795635 10.501689 8.536860 3.351055 5.825135 6.910855 11.732276 8.701342 2.133896 6.543409 11.875820 8.255361 1.093340 5.997011 6.788235 7.406298 12.514789 11.906316 9.784575 8.292103 2.501826 2.502601 7.448779 6.922319 11.244370 11.784290 12.912887 7.190234 8.862572 8.605774 1.773607 0.000000 7.474488 4.494348 8.230450 5.493648 7.945250 4.167307 9.366083 7.204349 2.659970 4.889577 6.225092 10.653260 7.404992 2.155798 5.767146 10.991765 6.815002 1.092427 5.317591 6.379558 6.683691 11.384818 10.776131 8.489774 7.164459 3.075205 2.503849 6.505999 6.373249 10.439756 10.965535 12.042633 5.726895 7.308093 7.236052 1.779440 1.774226 0.000000 6.306591 5.150624 8.632177 3.714390 7.299993 3.161417 8.086715 6.462591 2.866909 2.799695 6.141640 9.446954 5.749212 3.813456 2.167242 9.610678 5.354935 4.312264 1.092108 6.122189 7.142383 9.897797 10.037386 6.596125 5.044026 3.682354 4.738381 3.078633 2.511939 9.388431 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.447,-.6917,1.1372;.8895,-1.3931,-.8633;-3.1879,-1.4309,-1.7706;2.456,-.9164,2.2068;-2.6188,-.0391,-.5288;2.2146,-.2801,.3748;-3.7515,.8175,.2292;-1.7854,1.1104,-1.277;3.5323,-.2339,-.5557;1.6565,1.2125,.1967;-.3674,-1.9508,.3523;-5.07,.3109,.637;-1.3304,2.3431,-.6113;4.4821,-1.352,-.6164;2.0454,2.3406,1.0536;-5.0008,-.497,1.9136;-.4254,3.0654,-1.579;5.4771,-1.0341,-1.7063;3.4284,2.8523,.716;.127,-2.4528,1.1836;-.9787,-2.6741,-.1873;-5.6574,1.2186,.7667;-5.4864,-.2653,-.1912;-2.2151,2.9297,-.3596;-.804,2.0654,.3028;4.9604,-1.4406,.3606;3.929,-2.27,-.8294;1.279,3.0867,.8513;1.9647,2.0247,2.0955;-4.4563,-1.4321,1.7692;-4.5203,.0752,2.7106;-6.0199,-.7396,2.228;.4465,2.4562,-1.8234;-.96,3.3157,-2.4983;-.0801,3.994,-1.1166;6.008,-.1046,-1.4874;6.2088,-1.844,-1.7696;4.9782,-.9406,-2.6736;4.1981,2.1136,.9493;3.4966,3.1122,-.3428;3.6254,3.7511,1.3074; 0.3801620 0.1324127 0.1254689 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= 601 600 601 601 601 MxSgAt= 41 MxSgA2= 41. 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 NBasis= 598 RedAO= T EigKep= 8.07D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 600 598 599 599 600 MxSgAt= 41 MxSgA2= 41. 1 7.76086578e-01 1.80868841e+00 5.60709901e-01 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 41 16 16 16 16 15 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000372113 0.013582839 0.000040972 -0.000454622 -0.013586121 0.002266735 -0.006092081 -0.009324981 0.010849862 0.005620257 0.012342319 0.007630015 0.002919209 0.001771921 -0.000599941 -0.003542783 -0.003833702 -0.000431000 0.001466953 -0.001148466 -0.008203173 -0.001497587 -0.006896843 0.000608811 0.001599490 -0.000410606 -0.007644074 -0.004259754 -0.004657702 -0.001931500 0.000732677 0.000850171 0.007535174 -0.011410492 0.005079579 0.002323023 0.004580043 0.004343705 -0.011390619 0.007812772 -0.005043910 0.007626395 -0.000719969 0.008647293 -0.007070032 0.000167474 0.002964616 0.002966970 0.002341201 -0.002255047 -0.001192072 0.003034631 -0.000822755 -0.001218327 0.003460910 0.000676809 -0.001813018 -0.000278126 0.000431789 -0.000340782 0.000144684 -0.000788789 -0.000443275 0.000526137 -0.000097485 -0.001573014 0.000288172 -0.001225638 0.000016092 -0.002146549 -0.000104831 0.000806131 0.000762458 0.000162472 0.001989702 -0.000509170 0.001020932 -0.000551698 -0.001664701 -0.000776937 -0.000418812 -0.001142554 -0.001219324 -0.000220380 -0.000407418 -0.000020470 0.001136488 0.000930076 -0.000817725 0.000794625 0.001427962 0.000433744 -0.001757969 -0.002325587 0.000704305 0.000583394 0.000904824 0.000750620 0.001962510 -0.001917059 -0.001429259 0.000523651 0.000657031 0.001279446 -0.002075927 -0.000324599 0.002117657 -0.000891126 0.001568116 -0.001085699 0.001795467 -0.001626185 -0.001032520 -0.001422006 0.000456242 -0.000621559 0.001436148 -0.000734727 -0.002134506 -0.000363791 0.000024756 0.002174660 -0.001339631 0.013586121 0.003958975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2933.11956210493 -2933.11960245688 -0.000040351948 -2933.11960260187 -0.000000144992 -2933.11960287114 -0.000000269264 -2933.11960287899 -0.000000007858 -2933.11960288115 -0.000000002156 -2933.11960288116 -0.000000000011 -2933.11960288106 0.000000000101 -2933.11960288 8 2.927030706738e+03 -1.233888116691e+04 3.783920818186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT158815.600S 2024-09-19T14:53:25.000 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 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.877712 0.733631 0.042035 0.021916 -0.992710 -1.102224 -0.038153 0.027171 0.087042 0.059362 -1.073982 -0.165269 -0.122452 -0.165327 -0.122938 -0.508219 -0.655967 -0.613947 -0.528011 0.289260 0.280346 0.188015 0.200703 0.206483 0.182113 0.210014 0.203666 0.192298 0.208248 0.184298 0.168237 0.168753 0.190997 0.166923 0.175382 0.162097 0.170371 0.165475 0.188500 0.168592 0.169562 -0.00000 -88.87141 -88.86962 -88.81957 -88.81899 -77.19879 -77.19803 -19.16618 -19.16506 -19.16407 -19.16339 -10.24611 -10.23341 -10.23174 -10.23086 -10.22924 -10.16083 -10.16043 -10.15981 -10.15873 -7.95806 -7.95628 -7.90746 -7.90689 -6.68082 -6.68021 -5.92165 -5.91983 -5.91834 -5.91652 -5.91188 -5.91014 -5.87195 -5.87123 -5.86418 -5.86385 -5.86363 -5.86341 -4.84316 -4.84232 -4.84216 -4.84159 -4.84115 -4.84068 -1.08552 -1.08469 -1.04373 -1.04235 -0.83633 -0.79769 -0.78477 -0.76317 -0.76187 -0.75046 -0.73253 -0.71953 -0.66644 -0.65414 -0.63173 -0.63085 -0.62669 -0.56734 -0.56044 -0.52756 -0.52641 -0.51038 -0.49791 -0.48373 -0.48225 -0.47316 -0.46474 -0.45643 -0.44210 -0.43953 -0.42924 -0.42511 -0.42084 -0.41240 -0.40693 -0.39208 -0.38994 -0.38789 -0.38542 -0.38349 -0.38083 -0.37681 -0.36146 -0.35533 -0.35333 -0.35058 -0.34042 -0.33424 -0.32676 -0.31899 -0.31538 -0.31003 -0.28345 -0.27123 -0.26280 -0.25779 -0.25268 -0.24993 -0.04015 -0.02085 -0.00964 0.00190 0.00543 0.00871 0.01195 0.01777 0.02118 0.02510 0.02872 0.02918 0.02982 0.03401 0.03941 0.04251 0.04589 0.04950 0.05136 0.05461 0.05747 0.06103 0.06424 0.06752 0.06967 0.07204 0.07538 0.07673 0.07950 0.08137 0.08402 0.08822 0.09117 0.09316 0.09494 0.09784 0.09848 0.10068 0.10489 0.10665 0.10913 0.11460 0.11700 0.12093 0.12418 0.12756 0.13006 0.13296 0.13379 0.13777 0.14029 0.14540 0.14684 0.14872 0.15064 0.15651 0.15972 0.15981 0.16380 0.17051 0.17438 0.17766 0.18056 0.18214 0.18529 0.18739 0.19149 0.19330 0.19627 0.19842 0.20214 0.20319 0.20815 0.21175 0.21713 0.21907 0.22284 0.22619 0.22825 0.23001 0.23149 0.23476 0.23958 0.24270 0.24526 0.24661 0.24754 0.25128 0.25375 0.25909 0.26587 0.27123 0.27299 0.27625 0.27987 0.28811 0.29299 0.29629 0.29820 0.30328 0.30946 0.31125 0.31771 0.31990 0.32681 0.32827 0.33273 0.33790 0.33944 0.34271 0.34455 0.34929 0.35129 0.35740 0.36060 0.36258 0.36637 0.37046 0.37224 0.37467 0.37860 0.38821 0.39071 0.39359 0.39818 0.40446 0.40641 0.41475 0.41722 0.42530 0.43066 0.43445 0.44216 0.44840 0.45592 0.47365 0.48355 0.48710 0.48995 0.49791 0.50628 0.51274 0.51875 0.53056 0.53561 0.53711 0.54772 0.55653 0.55989 0.56599 0.57441 0.57781 0.58403 0.58876 0.60664 0.60981 0.62005 0.62288 0.62921 0.63153 0.64141 0.64480 0.64937 0.65621 0.65854 0.66304 0.66580 0.67695 0.68006 0.68629 0.68754 0.69243 0.69611 0.70086 0.70234 0.71070 0.71775 0.71820 0.72408 0.73394 0.73699 0.73928 0.73977 0.74502 0.75408 0.76119 0.76288 0.77348 0.77484 0.78594 0.79378 0.79824 0.80516 0.81842 0.81993 0.82881 0.83747 0.84551 0.85736 0.86282 0.86412 0.86939 0.88343 0.88659 0.89389 0.90260 0.90316 0.92030 0.93535 0.93878 0.94230 0.94967 0.95843 0.96586 0.97727 0.99172 0.99358 0.99595 1.01125 1.01445 1.02243 1.02710 1.03925 1.05339 1.06981 1.08443 1.08864 1.09546 1.10352 1.12479 1.14078 1.14448 1.16288 1.17576 1.19123 1.19980 1.21012 1.22203 1.23721 1.24209 1.25791 1.26042 1.26450 1.26863 1.28058 1.29006 1.29456 1.30605 1.31083 1.31664 1.31763 1.35463 1.36292 1.40177 1.43861 1.45852 1.46490 1.47335 1.47773 1.50421 1.51262 1.52618 1.53567 1.53695 1.54474 1.55179 1.55733 1.56388 1.56853 1.57252 1.57710 1.58568 1.59019 1.60257 1.60520 1.61279 1.61591 1.62160 1.63406 1.63572 1.64204 1.64724 1.65324 1.65530 1.65964 1.66421 1.67222 1.67471 1.67799 1.68389 1.69511 1.69873 1.72300 1.72398 1.72799 1.73600 1.74794 1.75696 1.76404 1.76699 1.77542 1.78197 1.79182 1.79587 1.80535 1.81537 1.82143 1.83061 1.83446 1.84599 1.85518 1.86353 1.87006 1.87512 1.88051 1.88410 1.89958 1.91403 1.92285 1.95339 1.96223 1.96748 1.98018 1.98816 1.99197 2.00957 2.01907 2.02967 2.04194 2.06219 2.08215 2.08818 2.10032 2.11219 2.11601 2.12262 2.13134 2.14736 2.17325 2.18370 2.19164 2.20471 2.22051 2.26876 2.28351 2.29216 2.31287 2.32858 2.33865 2.34193 2.36863 2.46585 2.46809 2.47397 2.48162 2.48740 2.49062 2.49445 2.50332 2.50653 2.51439 2.52201 2.53180 2.53694 2.55420 2.56369 2.58045 2.58615 2.59358 2.59649 2.59908 2.61487 2.61821 2.62774 2.63482 2.64117 2.64605 2.65553 2.66196 2.67675 2.69334 2.70694 2.71038 2.71689 2.73487 2.77522 2.78802 2.80018 2.81262 2.82816 2.83418 2.83769 2.84941 2.85386 2.87455 2.87914 2.89481 2.90508 2.91364 2.91898 2.93078 2.94534 2.96172 2.97178 2.98937 3.02072 3.04021 3.06347 3.09062 3.09127 3.10460 3.11233 3.22718 3.24004 3.25506 3.28246 3.28573 3.29681 3.31918 3.44024 3.44239 3.69850 3.80794 3.80885 3.81189 3.81787 3.81832 3.81975 3.82265 3.82641 3.82862 3.84368 3.84418 3.85662 3.96854 3.97362 3.98572 3.99534 4.22432 4.22666 4.23224 4.24087 5.03934 5.04851 5.08557 5.09289 5.10421 5.11018 5.14008 5.21708 5.44327 5.45325 5.47325 5.50683 7.16655 7.21621 7.92697 7.94536 7.97639 8.00147 13.93684 13.97011 13.99009 13.99098 13.99890 14.01756 17.34743 17.35232 17.37090 17.37936 17.38846 17.40449 17.41400 17.46234 17.49943 17.50712 17.51343 17.53851 23.78217 23.84967 23.85951 23.86276 23.86724 23.97480 23.97957 23.98386 23.99192 49.89195 49.89353 49.90175 49.90528 163.29609 163.36016 189.11498 189.13877 189.17457 189.20004 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 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.783170 0.824069 0.027891 -0.002947 -0.917692 -1.137400 -0.075960 0.026150 0.058173 0.076997 -1.022696 -0.147750 -0.217729 -0.286242 -0.139250 -0.527938 -0.526200 -0.490704 -0.556555 0.290105 0.290261 0.190956 0.199461 0.211477 0.184567 0.213711 0.206622 0.200465 0.200596 0.180215 0.169038 0.170970 0.176220 0.168104 0.177735 0.164674 0.172162 0.163538 0.179558 0.169857 0.172320 -0.00000 6.29845688e-01 1.45485702e+00 1.11324950e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6009 3.6979 2.8296 4.9238 -133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030 17.4183 7.2257 -24.6440 -5.5844 -20.7678 2.9030 -13.2995 57.8158 -0.0053 27.2173 9.1740 29.4781 5.5962 19.4953 6.1755 30.4954 -7446.8855 -2144.7693 -1767.7730 -257.6443 -425.7377 -8.1812 12.2046 -118.4660 6.3161 -1771.0037 -1795.2484 -662.7120 53.2498 -9.9481 -8.0968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2933.1196029 8.408E-9 3.093E-6 11.3857581,-15.2785656,3.8928075,-17.9192853,0.561736,-3.9882512 C01 [X(C9H22O4P2S4)] 0.5630258 1.2954539 -1.3256848 -0.000000222 -0.000003807 0.000003061 -0.000000667 -0.000001571 -0.000001718 0.000001399 0.000002492 -0.000002411 0.000001935 -0.000002817 -0.000001146 0.000004425 -0.000003420 0.000003298 -0.000002523 -0.000003755 -0.000004186 0.000001893 0.000000345 -0.000002152 -0.000003910 -0.000003191 0.000004868 -0.000002172 0.000005877 -0.000010290 0.000001217 -0.000002806 0.000006977 0.000000557 -0.000001179 -0.000002186 -0.000003489 0.000003501 0.000009335 0.000002234 0.000005209 -0.000005912 0.000003774 -0.000009547 -0.000001687 0.000000263 0.000002964 -0.000001199 0.000002375 -0.000002755 0.000001179 -0.000003058 0.000003924 0.000001633 -0.000005025 -0.000000042 -0.000004339 -0.000001436 0.000002762 -0.000000060 0.000001890 -0.000003738 0.000001765 0.000001306 -0.000002621 0.000000789 0.000001257 0.000003233 0.000003494 0.000000855 0.000000066 0.000001807 -0.000000863 0.000002901 0.000001693 -0.000001204 0.000002499 0.000001693 0.000002220 -0.000004067 -0.000001558 -0.000000301 -0.000002268 0.000000341 -0.000000089 0.000003262 0.000000874 -0.000000140 0.000001098 0.000001495 0.000001524 -0.000000376 0.000004559 0.000001051 0.000000230 0.000005535 0.000000614 -0.000000823 0.000005738 -0.000001616 0.000002217 -0.000002493 -0.000001933 0.000003750 -0.000001682 -0.000001563 0.000003949 -0.000000544 0.000000509 -0.000001307 -0.000004054 0.000001498 -0.000004003 -0.000005086 0.000000552 -0.000001706 -0.000005418 -0.000001252 0.000000840 -0.000000180 -0.000001445 0.000002191 -0.000001657 -0.000000438 0.000002489 -0.000000176 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2157,1.1227,.9687;1.0342,-1.0846,1.1067;-3.0737,-1.7694,1.4336;2.7552,1.9349,.9428;-2.5561,-.354,.1959;2.3288,.2427,.063;-3.7107,.5893,-.411;-1.8896,-.953,-1.1356;3.569,-.737,-.263;1.6198,.334,-1.3723;-.0773,.0916,1.9726;-4.9436,.9807,.2876;-1.5099,-.1248,-2.2929;4.6148,-1.0248,.7266;1.9571,1.3376,-2.3907;-4.7101,2.1071,1.2693;-.7465,-1.0119,-3.2457;5.4977,-2.1014,.1431;3.2585,1.0128,-3.0905;.5187,.8052,2.541;-.6524,-.523,2.6651;-5.6047,1.284,-.5228;-5.359,.0947,.771;-2.4271,.2634,-2.7379;-.8978,.7044,-1.9357;5.1654,-.101,.9127;4.1385,-1.3515,1.6543;1.1109,1.2973,-3.0743;1.9788,2.3188,-1.9126;-4.0899,1.7873,2.109;-4.2328,2.9584,.7784;-5.6774,2.4325,1.6629;.1606,-1.3959,-2.776;-1.3645,-1.8502,-3.576;-.4606,-.4267,-4.1238;5.9511,-1.7659,-.7926;6.2973,-2.3313,.8525;4.9268,-3.0138,-.0442;4.1095,1.0847,-2.4097;3.2287,.0067,-3.5148;3.4089,1.7283,-3.904; Gaussian 16 GINC-BELVIS16 ALCAMI Optimization Ethion CONF164 water EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2157,1.1227,.9687;1.0342,-1.0846,1.1067;-3.0737,-1.7694,1.4336;2.7552,1.9349,.9428;-2.5561,-.354,.1959;2.3288,.2427,.063;-3.7107,.5893,-.411;-1.8896,-.953,-1.1356;3.569,-.737,-.263;1.6198,.334,-1.3723;-.0773,.0916,1.9726;-4.9436,.9807,.2876;-1.5099,-.1248,-2.2929;4.6148,-1.0248,.7266;1.9571,1.3376,-2.3907;-4.7101,2.1071,1.2693;-.7465,-1.0119,-3.2457;5.4977,-2.1014,.1431;3.2585,1.0128,-3.0905;.5187,.8052,2.541;-.6524,-.523,2.6651;-5.6047,1.284,-.5228;-5.359,.0947,.771;-2.4271,.2634,-2.7379;-.8978,.7044,-1.9357;5.1654,-.101,.9127;4.1385,-1.3515,1.6543;1.1109,1.2973,-3.0743;1.9788,2.3188,-1.9126;-4.0899,1.7873,2.109;-4.2328,2.9584,.7784;-5.6774,2.4325,1.6629;.1606,-1.3959,-2.776;-1.3645,-1.8502,-3.576;-.4606,-.4267,-4.1238;5.9511,-1.7659,-.7926;6.2973,-2.3313,.8525;4.9268,-3.0138,-.0442;4.1095,1.0847,-2.4097;3.2287,.0067,-3.5148;3.4089,1.7283,-3.904; Optimization Ethion CONF164 water 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 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1388 1.835 2.1277 1.8353 1.9501 1.9543 1.6097 1.6049 1.6138 1.6035 1.4702 1.4729 1.4683 1.4691 1.0897 1.09 1.5123 1.089 1.0915 1.5091 1.0909 1.0908 1.5096 1.0914 1.0927 1.5129 1.0885 1.0917 1.0917 1.0925 1.0938 1.0913 1.0925 1.0933 1.0926 1.0933 1.0924 1.0921 1.0924 1.0938 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 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.4495 101.5409 115.9852 100.4317 107.2865 118.3134 111.4619 101.7568 116.8792 100.8359 101.8632 116.6736 116.7538 101.1571 125.3345 123.3076 122.0211 123.9124 118.537 104.8769 109.6981 109.5445 104.9451 109.0517 112.1622 103.2769 108.27 111.682 112.0811 108.9426 107.2183 107.6863 108.3498 112.1429 111.7032 109.5626 107.2077 107.9546 108.6859 111.9932 111.7052 109.1571 111.8087 103.3894 108.3574 111.7351 112.2365 108.887 111.6397 110.8627 108.5745 109.0124 108.2271 108.4343 110.8275 110.8421 108.9508 109.2883 108.4557 108.4095 110.7817 109.0799 110.87 108.4633 109.0552 108.5282 111.583 110.728 108.7749 108.9084 108.2638 108.5013 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 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 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 39.7487 168.5217 -85.5593 67.5888 -169.8319 -52.8415 33.8705 161.4194 -94.6044 66.952 -53.2573 -170.2104 -94.6738 32.5715 155.0262 -57.4722 174.5467 47.5067 -81.7671 45.9164 173.6909 166.9634 38.4089 -89.3135 79.5389 -160.0636 -44.6504 172.0778 -67.0584 51.3688 172.8605 -66.311 51.9669 76.0463 -163.6052 -48.1645 -67.6019 54.1515 173.1687 177.0065 -61.2402 57.777 54.44 176.1933 -64.7895 -61.4342 60.0986 179.3082 -179.4356 -57.9028 61.3068 57.1258 178.6586 -62.1317 59.9805 179.3008 -61.245 -58.2564 61.0639 -179.4819 178.9447 -61.735 57.7193 -66.4539 55.0333 174.1767 178.2034 -60.3094 58.834 55.5564 177.0436 -63.813 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. 0.00113 0.00171 0.00277 0.00299 0.00300 0.00320 0.00387 0.00474 0.00521 0.00698 0.00733 0.00915 0.01026 0.01327 0.02554 0.04243 0.04288 0.04295 0.04302 0.04397 0.04415 0.04423 0.04427 0.04437 0.04445 0.04492 0.04532 0.05885 0.05952 0.05963 0.06232 0.06531 0.06747 0.07366 0.07784 0.09300 0.09340 0.09388 0.09437 0.10366 0.10751 0.11475 0.11668 0.11810 0.11971 0.12175 0.12220 0.12262 0.12305 0.12390 0.12399 0.12472 0.12521 0.12801 0.12976 0.13145 0.13237 0.13555 0.14139 0.14539 0.14895 0.15144 0.15418 0.15691 0.16479 0.16503 0.16519 0.16677 0.17602 0.18646 0.19347 0.19764 0.22144 0.23108 0.23712 0.24117 0.24482 0.25106 0.25858 0.26128 0.26343 0.26982 0.27673 0.28214 0.31157 0.31227 0.31550 0.31713 0.33262 0.33515 0.33522 0.33556 0.33564 0.33592 0.33636 0.33645 0.33657 0.33708 0.33732 0.33800 0.34053 0.34242 0.34330 0.34376 0.34400 0.34502 0.34567 0.34840 0.34953 0.35017 0.35611 0.36152 0.37699 0.38339 0.39121 0.50287 0.85133 Angle between quadratic step and forces= 72.90 degrees. 1 2 0.00048101 0.00000013 0.00000007 0.00000000 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 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 A71 A72 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 4.04182 3.46763 4.02074 3.46830 3.68515 3.69315 3.04192 3.03288 3.04966 3.03013 2.77821 2.78341 2.77464 2.77614 2.05920 2.05974 2.85786 2.05785 2.06260 2.85181 2.06149 2.06127 2.85282 2.06251 2.06492 2.85887 2.05700 2.06299 2.06304 2.06452 2.06698 2.06227 2.06460 2.06605 2.06463 2.06611 2.06439 2.06379 2.06426 2.06689 1.77063 1.77222 2.02432 1.75286 1.87250 2.06496 1.94538 1.77599 2.03993 1.75992 1.77785 2.03634 2.03774 1.76552 2.18750 2.15212 2.12967 2.16268 2.06886 1.83045 1.91459 1.91191 1.83164 1.90331 1.95760 1.80252 1.88967 1.94922 1.95619 1.90141 1.87131 1.87948 1.89106 1.95726 1.94959 1.91223 1.87113 1.88416 1.89693 1.95465 1.94962 1.90515 1.95143 1.80449 1.89119 1.95015 1.95890 1.90044 1.94848 1.93492 1.89498 1.90262 1.88892 1.89254 1.93431 1.93456 1.90155 1.90744 1.89291 1.89210 1.93351 1.90380 1.93505 1.89304 1.90337 1.89417 1.94749 1.93257 1.89848 1.90081 1.88956 1.89370 0.69375 2.94126 -1.49329 1.17965 -2.96413 -0.92226 0.59115 2.81730 -1.65116 1.16853 -0.92951 -2.97073 -1.65237 0.56848 2.70572 -1.00308 3.04641 0.82915 -1.42711 0.80139 3.03148 2.91406 0.67036 -1.55881 1.38822 -2.79364 -0.77930 3.00332 -1.17039 0.89655 3.01698 -1.15735 0.90699 1.32726 -2.85545 -0.84063 -1.17988 0.94512 3.02236 3.08935 -1.06884 1.00840 0.95016 3.07515 -1.13079 -1.07223 1.04892 3.12952 -3.13174 -1.01059 1.07001 0.99703 3.11818 -1.08440 1.04686 3.12939 -1.06893 -1.01677 1.06577 -3.13255 3.12317 -1.07748 1.00739 -1.15984 0.96051 3.03996 3.11024 -1.05260 1.02685 0.96964 3.08999 -1.11375 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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00014 -0.00014 -0.00014 0.00007 0.00005 0.00007 -0.00004 -0.00005 -0.00005 0.00005 0.00004 0.00003 0.00057 0.00058 0.00055 -0.00034 -0.00035 -0.00031 -0.00013 -0.00014 -0.00015 -0.00001 -0.00001 -0.00002 -0.00052 -0.00053 -0.00055 -0.00025 -0.00024 -0.00025 0.00004 0.00006 0.00005 0.00006 0.00008 0.00007 0.00005 0.00007 0.00006 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00014 -0.00014 -0.00014 0.00007 0.00005 0.00007 -0.00004 -0.00005 -0.00005 0.00005 0.00004 0.00003 0.00057 0.00058 0.00055 -0.00034 -0.00035 -0.00031 -0.00013 -0.00014 -0.00015 -0.00001 -0.00001 -0.00002 -0.00052 -0.00053 -0.00055 -0.00025 -0.00024 -0.00025 0.00004 0.00006 0.00005 0.00006 0.00008 0.00007 0.00005 0.00007 0.00006 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 4.04180 3.46762 4.02076 3.46830 3.68513 3.69314 3.04194 3.03287 3.04966 3.03012 2.77823 2.78344 2.77469 2.77616 2.05920 2.05974 2.85784 2.05785 2.06259 2.85180 2.06149 2.06127 2.85280 2.06252 2.06493 2.85887 2.05699 2.06299 2.06304 2.06452 2.06698 2.06227 2.06460 2.06605 2.06463 2.06612 2.06438 2.06379 2.06426 2.06689 1.77063 1.77222 2.02432 1.75285 1.87252 2.06496 1.94538 1.77599 2.03993 1.75995 1.77786 2.03632 2.03774 1.76551 2.18749 2.15212 2.12962 2.16268 2.06885 1.83046 1.91460 1.91191 1.83164 1.90330 1.95762 1.80250 1.88965 1.94920 1.95620 1.90142 1.87131 1.87947 1.89106 1.95726 1.94961 1.91223 1.87114 1.88415 1.89694 1.95464 1.94964 1.90513 1.95143 1.80448 1.89118 1.95015 1.95890 1.90044 1.94850 1.93493 1.89496 1.90262 1.88891 1.89253 1.93432 1.93456 1.90155 1.90744 1.89290 1.89210 1.93351 1.90380 1.93507 1.89302 1.90338 1.89417 1.94749 1.93257 1.89849 1.90081 1.88955 1.89370 0.69380 2.94130 -1.49325 1.17963 -2.96413 -0.92227 0.59101 2.81716 -1.65130 1.16860 -0.92946 -2.97066 -1.65241 0.56843 2.70567 -1.00303 3.04645 0.82918 -1.42654 0.80197 3.03203 2.91372 0.67001 -1.55912 1.38809 -2.79378 -0.77944 3.00332 -1.17040 0.89653 3.01647 -1.15788 0.90644 1.32701 -2.85569 -0.84088 -1.17984 0.94518 3.02242 3.08940 -1.06876 1.00847 0.95021 3.07523 -1.13073 -1.07225 1.04891 3.12950 -3.13175 -1.01059 1.07000 0.99702 3.11817 -1.08442 1.04686 3.12937 -1.06894 -1.01675 1.06576 -3.13255 3.12321 -1.07747 1.00741 -1.15982 0.96053 3.03998 3.11026 -1.05257 1.02687 0.96965 3.09000 -1.11373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002390 0.000481 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.154301e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 944 617 101 101 2694.8524081998 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0540974632 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.154916 0.000000 3.468775 4.177321 0.000000 4.053200 3.479421 6.923736 0.000000 2.138837 3.775389 1.950096 5.831564 0.000000 3.762716 2.127684 5.925632 1.954328 4.923003 0.000000 2.900446 5.255364 3.061336 6.741683 1.609717 6.067896 0.000000 3.031578 3.686972 2.944305 5.850970 1.604930 4.545459 2.493952 0.000000 5.279158 2.902147 6.933223 3.042272 6.154262 1.613810 7.401005 5.532192 0.000000 3.760677 2.915630 5.858828 3.035107 4.513455 1.603478 5.422480 3.745470 2.485350 0.000000 1.834989 1.835348 3.568239 3.532826 3.082201 3.075399 4.373870 3.746525 4.356572 3.758599 0.000000 3.792234 6.377326 3.517530 7.785306 2.736777 7.313164 1.470163 3.884743 8.701646 6.800892 5.225996 0.000000 3.504392 4.353219 4.363109 5.736096 2.709520 4.518895 2.982482 1.472915 5.503659 3.294354 4.504830 4.435310 0.000000 6.218171 3.601230 7.756696 3.502163 7.221759 2.696854 8.556446 6.766134 1.468279 3.901516 4.981371 9.776395 6.887582 0.000000 4.625893 4.353269 7.041829 3.479419 5.470085 2.712533 6.050041 4.649684 3.380724 1.469072 4.972896 7.410871 3.764042 4.728872 0.000000 3.642761 6.573413 4.210953 7.474350 3.442208 7.380789 2.475054 4.806487 8.887081 7.084460 5.100956 1.512313 5.283215 9.851723 7.644582 0.000000 4.747399 4.703135 5.280616 6.203976 3.943639 4.688190 4.402924 2.400595 5.253194 3.304622 5.375507 5.836987 1.509115 6.672568 3.682478 6.769302 0.000000 7.493118 4.678191 8.674312 4.944999 8.241383 3.942532 9.609420 7.584640 2.397157 4.823443 6.263891 10.887663 7.677679 1.509646 5.548215 11.098575 7.187575 0.000000 6.042162 5.192611 8.264629 4.167866 6.817538 3.376701 7.478527 5.847173 3.339581 2.469461 6.132738 8.870589 4.966649 4.534515 1.512851 9.148966 4.490419 5.016810 0.000000 2.362485 2.427760 4.556302 2.971894 4.037045 3.119724 5.162199 4.733721 4.420939 4.092449 1.089681 5.911477 5.324121 4.839251 5.164711 5.536464 6.195809 6.244030 6.265996 0.000000 2.429716 2.363968 2.988775 4.540796 3.122429 4.030386 4.478001 4.020019 5.141942 4.711437 1.089967 5.131095 5.047303 5.634919 5.986014 5.032931 5.931699 6.831910 7.126007 1.775056 0.000000 4.638311 7.234681 4.422302 8.512345 3.534625 8.022958 2.020537 4.379639 9.397332 7.336102 6.180765 1.088965 4.678254 10.551327 7.789345 2.165598 6.023912 11.626194 9.231676 6.863887 6.160653 0.000000 4.273460 6.509656 3.022630 8.321990 2.896196 7.721685 2.087776 4.094974 9.026078 7.304428 5.416675 1.091479 4.924587 10.036492 8.066404 2.172428 6.215566 11.094336 9.487640 6.179399 5.110875 1.774500 0.000000 3.993074 5.345877 4.685245 6.572485 3.000874 5.519396 2.677392 2.082267 6.563481 4.271676 5.266873 4.000163 1.090895 7.953019 4.527208 4.966824 2.169910 8.757548 5.745601 6.069424 5.741098 4.005724 4.575708 0.000000 2.951543 4.023614 4.712345 4.810861 2.900735 3.823464 3.201596 2.090659 4.982792 2.606349 4.040255 4.624728 1.090776 6.361377 2.959481 5.174286 2.164411 7.286742 4.324760 4.696539 4.768021 4.948486 5.253601 1.782330 0.000000 6.497624 4.251105 8.422370 3.155154 7.758829 2.981021 9.000699 7.395573 2.082085 4.240469 5.352139 10.185884 7.405075 1.091436 4.824452 10.125561 7.285098 2.168955 4.571912 5.006344 6.090547 10.953274 10.527113 8.432393 6.747180 0.000000 5.938039 3.163580 7.227674 3.636021 6.923912 2.889458 8.345190 6.654404 2.092343 4.283116 4.467316 9.475896 6.999234 1.092711 5.324652 9.508323 6.927394 2.166379 5.373738 4.305875 4.965992 10.325558 9.647511 8.062667 6.517644 1.779885 0.000000 4.667925 4.812489 6.872866 4.387165 5.183497 3.526751 5.553583 4.222059 4.252501 2.020802 5.323194 6.932553 3.082454 5.667115 1.088515 7.308010 2.968491 6.414544 2.166386 5.667810 6.273990 7.184066 7.621856 3.701317 2.383889 5.855760 6.208201 0.000000 4.465135 4.646685 7.310082 2.983914 5.670565 2.887159 6.133155 5.125688 3.819386 2.088098 4.927720 7.385864 4.276237 5.009386 1.091689 7.410151 4.505291 6.012217 2.174973 4.925181 5.996158 7.778970 8.123510 4.931255 3.298697 4.898198 5.555028 1.773690 0.000000 3.162732 5.958918 3.760171 6.945294 3.255368 6.911659 2.815852 4.783004 8.405816 6.843430 4.358383 2.167168 5.448793 9.251539 7.550924 1.091715 6.905524 10.531338 9.035133 4.731910 4.178926 3.078021 2.503112 5.345984 5.265146 9.521402 8.818542 7.359034 7.299662 0.000000 3.536757 6.647925 4.911739 7.064437 3.758025 7.137277 2.701802 4.944938 8.695339 6.765070 5.187808 2.158108 5.133567 9.703032 7.140414 1.092497 6.641596 10.985808 8.652925 5.506394 5.338478 2.525698 3.077266 4.784150 4.854796 9.884515 9.456334 6.793966 6.799590 1.778338 0.000000 4.701428 7.597626 4.948499 8.477828 4.433797 8.452951 3.400866 5.799929 9.962435 8.177083 6.077570 2.130097 6.289351 10.897610 8.712966 1.093799 7.763436 12.155152 10.220541 6.466131 5.915218 2.470123 2.522347 5.885242 6.227371 11.160016 10.520020 8.355259 8.450657 1.770660 1.773609 0.000000 4.718109 3.991926 5.321736 5.626332 4.159181 3.930139 4.951912 2.662880 4.285626 2.663082 4.981809 6.409944 2.153954 5.678531 3.293553 7.235988 1.091308 6.123995 3.936683 5.765686 5.570314 6.745230 6.728247 3.074228 2.497518 6.350661 5.954256 2.871438 4.224874 7.215462 7.134135 8.272979 0.000000 5.432702 5.316679 5.293726 7.191522 4.229168 5.591296 4.633910 2.652634 6.046032 4.304957 6.017809 5.979266 2.155065 7.412502 4.753885 7.094382 1.092537 7.809230 5.459334 6.929237 6.420225 6.093002 6.215700 2.509710 3.071504 8.114610 7.608371 4.035574 5.596786 7.278592 7.092979 8.024194 1.781087 0.000000 5.376291 5.479534 6.286143 6.448951 4.801755 5.075244 5.037919 3.353927 5.589252 3.532331 6.130381 6.445098 2.131757 7.045829 3.458521 7.318780 1.093305 7.517448 4.119648 6.848050 6.792272 6.508172 6.944473 2.502831 2.501671 7.558035 7.442659 2.557985 4.286871 7.544641 7.051263 8.299129 1.772481 1.772964 0.000000 7.925318 5.314898 9.295311 5.188680 8.680118 4.229484 9.952053 7.890277 2.648341 4.848317 6.887539 11.287451 7.785280 2.154793 5.304540 11.528805 7.172511 1.092555 4.500226 6.872718 7.556897 11.954632 11.568294 8.837254 7.370039 2.509506 3.073163 6.165796 5.806807 11.039365 11.335794 12.604685 6.131954 7.827672 7.348500 0.000000 8.269790 5.414731 9.405746 5.545772 9.095264 4.795635 10.501689 8.536860 3.351055 5.825135 6.910855 11.732276 8.701342 2.133896 6.543409 11.875820 8.255361 1.093340 5.997011 6.788235 7.406298 12.514789 11.906316 9.784575 8.292103 2.501826 2.502601 7.448779 6.922319 11.244370 11.784290 12.912887 7.190234 8.862572 8.605774 1.773607 0.000000 7.474488 4.494348 8.230450 5.493648 7.945250 4.167307 9.366083 7.204349 2.659970 4.889577 6.225092 10.653260 7.404992 2.155798 5.767146 10.991765 6.815002 1.092427 5.317591 6.379558 6.683691 11.384818 10.776131 8.489774 7.164459 3.075205 2.503849 6.505999 6.373249 10.439756 10.965535 12.042633 5.726895 7.308093 7.236052 1.779440 1.774226 0.000000 6.306591 5.150624 8.632177 3.714390 7.299993 3.161417 8.086715 6.462591 2.866909 2.799695 6.141640 9.446954 5.749212 3.813456 2.167242 9.610678 5.354935 4.312264 1.092108 6.122189 7.142383 9.897797 10.037386 6.596125 5.044026 3.682354 4.738381 3.078633 2.511939 9.388431 9.125152 10.685725 4.677692 6.319630 5.109564 3.759418 5.205558 4.802266 0.000000 6.410973 5.231218 8.207383 4.879864 6.882176 3.696869 7.624187 5.725330 3.353115 2.699279 6.406903 9.066100 4.895340 4.579894 2.156794 9.503900 4.112470 4.793022 1.092358 6.682393 7.316737 9.413479 9.598160 5.714670 4.473090 4.833810 5.421460 2.518852 3.078150 9.400009 9.100463 10.583527 3.453418 4.954687 3.764220 4.238465 5.827171 4.904337 1.777393 0.000000 6.745109 6.217598 9.096515 4.895026 7.531713 4.371574 8.011624 6.551917 4.399979 3.399143 7.026071 9.375099 5.497598 5.520539 2.133104 9.634512 5.020907 5.950507 1.093752 7.123366 8.044518 9.637186 10.069747 6.128968 4.844580 5.443538 6.396210 2.480862 2.521747 9.612029 9.046150 10.679199 4.645843 5.974779 4.434531 5.324793 6.888171 6.299960 1.771351 1.774204 0.000000 C9H22O4P2S4 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 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.447,-.6917,1.1372;.8895,-1.3931,-.8633;-3.1879,-1.4309,-1.7706;2.456,-.9164,2.2068;-2.6188,-.0391,-.5288;2.2146,-.2801,.3748;-3.7515,.8175,.2292;-1.7854,1.1104,-1.277;3.5323,-.2339,-.5557;1.6565,1.2125,.1967;-.3674,-1.9508,.3523;-5.07,.3109,.637;-1.3304,2.3431,-.6113;4.4821,-1.352,-.6164;2.0454,2.3406,1.0536;-5.0008,-.497,1.9136;-.4254,3.0654,-1.579;5.4771,-1.0341,-1.7063;3.4284,2.8523,.716;.127,-2.4528,1.1836;-.9787,-2.6741,-.1873;-5.6574,1.2186,.7667;-5.4864,-.2653,-.1912;-2.2151,2.9297,-.3596;-.804,2.0654,.3028;4.9604,-1.4406,.3606;3.929,-2.27,-.8294;1.279,3.0867,.8513;1.9647,2.0247,2.0955;-4.4563,-1.4321,1.7692;-4.5203,.0752,2.7106;-6.0199,-.7396,2.228;.4465,2.4562,-1.8234;-.96,3.3157,-2.4983;-.0801,3.994,-1.1166;6.008,-.1046,-1.4874;6.2088,-1.844,-1.7696;4.9782,-.9406,-2.6736;4.1981,2.1136,.9493;3.4966,3.1122,-.3428;3.6254,3.7511,1.3074; 0.3801620 0.1324127 0.1254689 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 NBasis= 598 RedAO= T EigKep= 8.07D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 600 598 599 599 600 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11960288115 -2933.11960288 1 2.927030710749e+03 -1.233888116422e+04 3.783920811491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.02D-14 1.00D-09 XBig12= 2.58D+02 3.57D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.02D-14 1.00D-09 XBig12= 6.57D+01 7.77D-01. 123 vectors produced by pass 2 Test12= 5.02D-14 1.00D-09 XBig12= 6.01D-01 6.27D-02. 123 vectors produced by pass 3 Test12= 5.02D-14 1.00D-09 XBig12= 3.00D-03 5.64D-03. 123 vectors produced by pass 4 Test12= 5.02D-14 1.00D-09 XBig12= 2.02D-05 4.63D-04. 101 vectors produced by pass 5 Test12= 5.02D-14 1.00D-09 XBig12= 4.02D-08 1.29D-05. 34 vectors produced by pass 6 Test12= 5.02D-14 1.00D-09 XBig12= 5.80D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 5.02D-14 1.00D-09 XBig12= 6.96D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 753 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.192 7.469 340.602 16.014 9.915 357.656 369.330 8.434 358.541 26.318 15.879 410.390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77186.700S 2024-09-19T17:37:42.000 -88.87141 -88.86962 -88.81957 -88.81899 -77.19879 -77.19803 -19.16618 -19.16506 -19.16407 -19.16339 -10.24611 -10.23341 -10.23174 -10.23086 -10.22924 -10.16083 -10.16043 -10.15981 -10.15873 -7.95806 -7.95628 -7.90746 -7.90689 -6.68082 -6.68021 -5.92165 -5.91983 -5.91834 -5.91652 -5.91188 -5.91014 -5.87195 -5.87123 -5.86418 -5.86385 -5.86363 -5.86341 -4.84316 -4.84232 -4.84216 -4.84159 -4.84115 -4.84068 -1.08552 -1.08469 -1.04373 -1.04235 -0.83633 -0.79769 -0.78477 -0.76317 -0.76187 -0.75046 -0.73253 -0.71953 -0.66644 -0.65414 -0.63173 -0.63085 -0.62669 -0.56734 -0.56044 -0.52756 -0.52641 -0.51038 -0.49791 -0.48373 -0.48225 -0.47316 -0.46474 -0.45643 -0.44210 -0.43953 -0.42924 -0.42511 -0.42084 -0.41240 -0.40693 -0.39208 -0.38994 -0.38789 -0.38542 -0.38349 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1.12479 1.14078 1.14448 1.16288 1.17576 1.19123 1.19980 1.21012 1.22203 1.23721 1.24209 1.25791 1.26042 1.26450 1.26863 1.28058 1.29006 1.29456 1.30605 1.31083 1.31664 1.31763 1.35463 1.36292 1.40177 1.43861 1.45852 1.46490 1.47335 1.47773 1.50421 1.51262 1.52618 1.53567 1.53695 1.54474 1.55179 1.55733 1.56388 1.56853 1.57252 1.57710 1.58568 1.59019 1.60257 1.60520 1.61279 1.61591 1.62160 1.63406 1.63572 1.64204 1.64724 1.65324 1.65530 1.65964 1.66421 1.67222 1.67471 1.67799 1.68389 1.69511 1.69873 1.72300 1.72398 1.72799 1.73600 1.74794 1.75696 1.76404 1.76699 1.77542 1.78197 1.79182 1.79587 1.80535 1.81537 1.82143 1.83061 1.83446 1.84599 1.85518 1.86353 1.87006 1.87512 1.88051 1.88410 1.89958 1.91403 1.92285 1.95339 1.96223 1.96748 1.98018 1.98816 1.99197 2.00957 2.01907 2.02967 2.04194 2.06219 2.08215 2.08818 2.10032 2.11219 2.11601 2.12262 2.13134 2.14736 2.17325 2.18370 2.19164 2.20471 2.22051 2.26876 2.28351 2.29216 2.31287 2.32858 2.33865 2.34193 2.36863 2.46585 2.46809 2.47397 2.48162 2.48740 2.49062 2.49445 2.50332 2.50653 2.51439 2.52201 2.53180 2.53694 2.55420 2.56369 2.58045 2.58615 2.59358 2.59649 2.59908 2.61487 2.61821 2.62774 2.63482 2.64117 2.64605 2.65553 2.66196 2.67675 2.69334 2.70694 2.71038 2.71689 2.73487 2.77522 2.78802 2.80018 2.81262 2.82816 2.83418 2.83769 2.84941 2.85386 2.87455 2.87914 2.89481 2.90508 2.91364 2.91898 2.93078 2.94534 2.96172 2.97178 2.98937 3.02072 3.04021 3.06347 3.09062 3.09127 3.10460 3.11233 3.22718 3.24004 3.25506 3.28246 3.28573 3.29681 3.31918 3.44024 3.44239 3.69850 3.80794 3.80885 3.81189 3.81787 3.81832 3.81975 3.82265 3.82641 3.82862 3.84368 3.84418 3.85662 3.96854 3.97362 3.98572 3.99534 4.22432 4.22666 4.23224 4.24087 5.03934 5.04851 5.08557 5.09289 5.10421 5.11018 5.14008 5.21708 5.44327 5.45325 5.47325 5.50683 7.16655 7.21621 7.92697 7.94536 7.97639 8.00147 13.93684 13.97011 13.99009 13.99098 13.99890 14.01756 17.34743 17.35232 17.37090 17.37936 17.38846 17.40449 17.41400 17.46234 17.49943 17.50712 17.51343 17.53851 23.78217 23.84967 23.85951 23.86276 23.86724 23.97480 23.97957 23.98386 23.99192 49.89195 49.89353 49.90175 49.90528 163.29609 163.36016 189.11498 189.13877 189.17457 189.20004 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 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.783170 0.824069 0.027891 -0.002948 -0.917691 -1.137401 -0.075960 0.026150 0.058173 0.076996 -1.022696 -0.147750 -0.217729 -0.286242 -0.139250 -0.527938 -0.526200 -0.490705 -0.556555 0.290105 0.290261 0.190956 0.199461 0.211478 0.184567 0.213711 0.206622 0.200465 0.200596 0.180215 0.169038 0.170970 0.176220 0.168104 0.177735 0.164674 0.172162 0.163538 0.179558 0.169857 0.172320 -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 S S S S P P O O O O C C C C C C C C C 0.783170 0.824069 0.027891 -0.002948 -0.917691 -1.137401 -0.075960 0.026150 0.058173 0.076996 -0.442329 0.242667 0.178315 0.134091 0.261811 -0.007715 -0.004140 0.009670 -0.034821 0.00000 6.29846363e-01 1.45485623e+00 1.11324680e+00 3.80192361e+02 7.46944575e+00 3.40601770e+02 1.60138643e+01 9.91452129e+00 3.57656020e+02 -4.2476 -0.0001 0.0019 0.0024 1.1290 13.8586 20.2092 24.2350 28.7800 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7812 23.7186 27.7755 30.6296 47.1983 53.4349 58.4650 69.0589 71.0634 88.3292 94.7517 105.2269 126.9503 130.9419 145.8059 168.0320 172.3503 188.1245 203.6167 209.1220 227.2394 246.4196 261.4416 264.3342 270.0078 284.5619 292.2262 305.8317 318.8749 333.2884 341.7637 356.8805 370.0448 407.4336 424.1757 438.6853 446.4125 485.5031 504.8255 614.8380 629.2169 636.3584 695.3349 742.6949 744.2927 762.0825 771.7856 817.2534 818.6102 828.2659 829.7231 832.7162 922.4205 923.8957 942.5923 944.4289 1003.0022 1005.3608 1016.4475 1023.2431 1107.8839 1109.7888 1119.0183 1119.1273 1166.5516 1168.0147 1174.6768 1175.4934 1194.5108 1270.1942 1305.8333 1309.9793 1313.6613 1320.7826 1392.3178 1392.9440 1393.3651 1397.9373 1405.0051 1413.8500 1415.7848 1417.5008 1423.2874 1465.4061 1465.7916 1466.9484 1471.6570 1475.1622 1477.7275 1477.8301 1479.4399 1498.3771 1499.7465 1503.4288 1505.0604 3035.1202 3035.9102 3036.3319 3038.1969 3053.6329 3069.5025 3071.8164 3073.0043 3081.6357 3097.3209 3103.0857 3103.4343 3104.6450 3106.9344 3107.7231 3109.3626 3113.1103 3120.0111 3131.9116 3137.8525 3140.1903 3145.6543 3.8676 3.0674 4.4910 3.2121 3.5700 3.0731 2.8641 4.3368 4.1067 8.6856 5.2826 3.6470 4.8402 2.1829 3.6389 2.5211 3.1229 6.2645 6.0186 3.9193 3.6838 1.9655 1.7230 1.4574 1.4625 1.9611 2.4323 2.8332 3.7131 4.6535 4.1948 5.3754 8.6837 4.5002 5.8521 4.8153 6.4924 5.9982 7.5597 11.6090 9.8465 9.1298 5.7916 6.7451 5.2708 4.2785 4.9272 1.1335 1.1390 1.1409 1.5568 1.1058 4.3691 3.7748 4.9494 4.6994 2.5986 2.4793 3.5216 3.7039 2.0202 1.9950 2.0856 2.0590 1.5029 1.5095 1.5742 1.5809 1.0247 1.1411 1.0981 1.0980 1.0916 1.0971 1.2075 1.2056 1.2043 1.2128 1.0674 1.2744 1.2736 1.3059 1.2530 1.0371 1.0373 1.0397 1.0421 1.0574 1.0582 1.0571 1.0621 1.0792 1.0827 1.0894 1.0843 1.0350 1.0347 1.0353 1.0354 1.0578 1.0574 1.0645 1.0627 1.0575 1.1065 1.1020 1.1027 1.1000 1.1016 1.1015 1.1037 1.1028 1.1083 1.1090 1.1078 1.1054 1.1096 0.0008 0.0010 0.0020 0.0018 0.0047 0.0052 0.0058 0.0122 0.0122 0.0399 0.0279 0.0238 0.0460 0.0221 0.0456 0.0419 0.0547 0.1306 0.1470 0.1010 0.1121 0.0703 0.0694 0.0600 0.0628 0.0936 0.1224 0.1561 0.2224 0.3046 0.2887 0.4034 0.7006 0.4401 0.6204 0.5460 0.7623 0.8330 1.1351 2.5856 2.2969 2.1783 1.6498 2.1921 1.7203 1.4640 1.7292 0.4460 0.4497 0.4612 0.6315 0.4518 2.1903 1.8984 2.5909 2.4697 1.5402 1.4765 2.1437 2.2849 1.4609 1.4477 1.5387 1.5194 1.2050 1.2133 1.2798 1.2871 0.8615 1.0847 1.1033 1.1101 1.1099 1.1277 1.3792 1.3782 1.3775 1.3964 1.2415 1.5009 1.5041 1.5460 1.4955 1.3122 1.3131 1.3183 1.3297 1.3557 1.3614 1.3602 1.3696 1.4275 1.4348 1.4508 1.4471 5.6176 5.6189 5.6238 5.6309 5.8113 5.8700 5.9179 5.9127 5.9169 6.2541 6.2523 6.2575 6.2470 6.2654 6.2680 6.2870 6.2972 6.3564 6.4094 6.4265 6.4221 6.4690 1.1357 1.2156 1.9324 0.8881 2.4762 0.3733 2.0094 5.2463 1.4779 1.1550 8.8774 3.5235 1.5183 5.8357 0.8803 2.2455 6.9394 2.0044 2.0995 8.7211 11.6710 10.3001 6.4866 3.5337 4.8162 5.9625 26.9955 14.3890 0.8666 13.2569 2.6145 27.9113 10.2714 15.7131 4.4056 30.3981 41.4763 219.3387 113.7097 520.9294 17.1564 19.2882 79.6123 307.5418 187.8826 100.0005 287.3587 3.2947 5.5628 4.3074 36.9550 7.9651 498.9119 469.3615 399.3557 574.4433 395.4293 165.0621 310.9160 208.7396 16.0720 18.1435 16.1887 17.4271 12.3920 10.6217 23.9310 22.2137 0.0136 59.1946 2.9809 2.6858 10.2835 7.7402 0.2973 1.9097 3.6366 0.0650 34.2830 39.3258 29.6796 27.4567 9.9602 15.2753 12.5732 12.3189 13.5149 0.9488 5.0123 1.6740 6.2802 16.0604 10.5616 15.7169 12.3299 13.3541 22.9258 12.5115 19.2831 27.0294 27.6717 29.6891 29.4572 0.2351 0.3507 34.9983 22.9701 45.7613 32.1559 24.8428 10.7341 14.9916 59.6527 46.8723 37.9332 34.0155 16.7931 0.03 -0.01 -0.04 0.02 0.03 -0.07 -0.10 -0.02 0.03 -0.05 0.01 -0.02 -0.03 -0.02 -0.00 0.00 0.02 -0.03 0.02 0.01 0.03 -0.04 -0.04 -0.05 0.03 0.02 0.01 0.02 0.02 -0.04 0.02 0.00 -0.08 0.03 0.04 0.10 0.00 -0.04 -0.09 0.03 0.02 0.04 -0.05 0.00 0.02 0.08 0.07 0.12 0.01 -0.08 -0.12 0.08 0.03 0.09 0.04 -0.08 0.25 0.01 -0.03 -0.10 0.01 0.02 -0.11 0.05 0.05 0.11 -0.01 0.02 0.14 0.02 -0.01 -0.09 0.01 -0.03 -0.09 -0.02 0.01 0.06 0.04 0.02 0.00 0.03 0.05 -0.11 -0.24 0.01 0.01 0.06 0.06 0.12 0.13 0.08 0.08 0.09 0.09 0.18 -0.01 -0.11 -0.12 -0.00 -0.09 -0.12 0.03 -0.08 -0.15 0.07 0.03 0.13 0.09 0.03 0.12 0.13 0.05 0.07 -0.04 -0.12 0.39 0.23 -0.09 0.26 -0.01 -0.09 0.28 0.00 0.03 0.02 0.00 0.01 0.03 0.05 -0.03 0.00 0.03 0.05 0.01 0.01 -0.00 -0.00 0.01 0.03 0.00 -0.01 -0.01 -0.03 0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.02 0.03 -0.01 0.01 0.02 0.05 -0.01 -0.03 -0.05 -0.01 0.01 -0.01 -0.03 -0.01 -0.03 -0.03 0.01 0.03 -0.02 -0.02 -0.05 -0.02 0.02 -0.02 -0.16 -0.13 -0.19 0.04 -0.07 0.22 0.02 0.05 0.06 0.02 0.00 0.07 -0.03 -0.04 -0.07 0.01 -0.04 -0.06 -0.02 -0.00 -0.02 -0.01 0.03 -0.01 0.09 0.08 -0.09 -0.06 -0.02 0.12 0.04 0.05 -0.09 -0.20 0.03 0.02 -0.00 -0.02 -0.03 -0.04 -0.01 -0.04 -0.02 -0.04 -0.06 -0.01 0.03 -0.01 -0.02 -0.00 -0.02 -0.04 0.03 -0.02 -0.13 -0.11 -0.36 -0.18 -0.14 -0.20 -0.29 -0.23 -0.14 -0.03 -0.11 0.34 0.21 -0.08 0.23 0.01 -0.07 0.24 -0.02 0.02 0.02 -0.02 -0.04 0.05 -0.01 -0.04 0.03 0.10 -0.08 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 0.02 0.01 0.04 -0.06 0.03 -0.05 -0.04 -0.05 0.04 -0.04 -0.05 -0.04 0.10 -0.02 -0.00 0.07 -0.00 0.09 -0.06 0.04 -0.03 -0.07 -0.00 0.09 -0.13 -0.06 -0.06 0.12 -0.05 0.17 -0.01 0.11 -0.10 -0.06 -0.01 0.23 -0.09 -0.09 0.01 0.06 -0.02 0.03 0.08 -0.02 -0.02 0.09 0.01 0.11 -0.13 0.00 0.05 -0.03 0.04 0.00 -0.14 -0.01 -0.01 -0.04 -0.01 0.01 -0.14 0.03 0.09 -0.22 -0.09 -0.08 0.18 0.01 -0.09 0.11 -0.06 0.15 0.06 -0.05 0.21 -0.03 -0.06 0.20 -0.01 0.10 -0.14 0.00 0.16 -0.12 -0.09 0.12 -0.10 -0.08 -0.04 0.22 -0.00 0.02 0.26 -0.17 -0.00 0.30 -0.09 -0.05 0.03 -0.00 -0.16 0.05 0.07 -0.09 -0.01 0.09 -0.01 0.05 0.04 -0.05 -0.05 0.03 0.06 -0.00 0.02 0.03 0.04 -0.03 0.01 0.02 0.02 -0.01 -0.02 -0.04 -0.03 -0.00 -0.01 -0.00 0.03 0.03 -0.03 -0.05 -0.08 -0.00 -0.02 -0.07 -0.02 0.01 0.08 -0.03 -0.03 -0.04 -0.04 0.05 0.02 -0.03 -0.04 -0.08 -0.01 -0.02 -0.07 -0.04 -0.04 -0.05 -0.07 0.07 0.02 0.14 0.11 0.12 0.07 -0.13 0.07 -0.01 0.05 0.10 -0.04 -0.01 0.13 -0.04 -0.04 -0.04 0.00 -0.03 -0.06 -0.06 0.02 0.02 -0.03 0.07 0.02 -0.17 -0.18 -0.02 -0.01 -0.01 -0.30 0.07 0.03 -0.18 -0.15 0.02 -0.07 -0.02 -0.03 -0.05 -0.07 -0.05 -0.03 -0.04 -0.07 -0.08 -0.05 0.11 0.02 -0.08 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Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 362.3014219999999 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Ethion CONF164 water 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 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 944 617 101 101 2694.8524081998 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0540974632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.154916 0.000000 3.468775 4.177321 0.000000 4.053200 3.479421 6.923736 0.000000 2.138837 3.775389 1.950096 5.831564 0.000000 3.762716 2.127684 5.925632 1.954328 4.923003 0.000000 2.900446 5.255364 3.061336 6.741683 1.609717 6.067896 0.000000 3.031578 3.686972 2.944305 5.850970 1.604930 4.545459 2.493952 0.000000 5.279158 2.902147 6.933223 3.042272 6.154262 1.613810 7.401005 5.532192 0.000000 3.760677 2.915630 5.858828 3.035107 4.513455 1.603478 5.422480 3.745470 2.485350 0.000000 1.834989 1.835348 3.568239 3.532826 3.082201 3.075399 4.373870 3.746525 4.356572 3.758599 0.000000 3.792234 6.377326 3.517530 7.785306 2.736777 7.313164 1.470163 3.884743 8.701646 6.800892 5.225996 0.000000 3.504392 4.353219 4.363109 5.736096 2.709520 4.518895 2.982482 1.472915 5.503659 3.294354 4.504830 4.435310 0.000000 6.218171 3.601230 7.756696 3.502163 7.221759 2.696854 8.556446 6.766134 1.468279 3.901516 4.981371 9.776395 6.887582 0.000000 4.625893 4.353269 7.041829 3.479419 5.470085 2.712533 6.050041 4.649684 3.380724 1.469072 4.972896 7.410871 3.764042 4.728872 0.000000 3.642761 6.573413 4.210953 7.474350 3.442208 7.380789 2.475054 4.806487 8.887081 7.084460 5.100956 1.512313 5.283215 9.851723 7.644582 0.000000 4.747399 4.703135 5.280616 6.203976 3.943639 4.688190 4.402924 2.400595 5.253194 3.304622 5.375507 5.836987 1.509115 6.672568 3.682478 6.769302 0.000000 7.493118 4.678191 8.674312 4.944999 8.241383 3.942532 9.609420 7.584640 2.397157 4.823443 6.263891 10.887663 7.677679 1.509646 5.548215 11.098575 7.187575 0.000000 6.042162 5.192611 8.264629 4.167866 6.817538 3.376701 7.478527 5.847173 3.339581 2.469461 6.132738 8.870589 4.966649 4.534515 1.512851 9.148966 4.490419 5.016810 0.000000 2.362485 2.427760 4.556302 2.971894 4.037045 3.119724 5.162199 4.733721 4.420939 4.092449 1.089681 5.911477 5.324121 4.839251 5.164711 5.536464 6.195809 6.244030 6.265996 0.000000 2.429716 2.363968 2.988775 4.540796 3.122429 4.030386 4.478001 4.020019 5.141942 4.711437 1.089967 5.131095 5.047303 5.634919 5.986014 5.032931 5.931699 6.831910 7.126007 1.775056 0.000000 4.638311 7.234681 4.422302 8.512345 3.534625 8.022958 2.020537 4.379639 9.397332 7.336102 6.180765 1.088965 4.678254 10.551327 7.789345 2.165598 6.023912 11.626194 9.231676 6.863887 6.160653 0.000000 4.273460 6.509656 3.022630 8.321990 2.896196 7.721685 2.087776 4.094974 9.026078 7.304428 5.416675 1.091479 4.924587 10.036492 8.066404 2.172428 6.215566 11.094336 9.487640 6.179399 5.110875 1.774500 0.000000 3.993074 5.345877 4.685245 6.572485 3.000874 5.519396 2.677392 2.082267 6.563481 4.271676 5.266873 4.000163 1.090895 7.953019 4.527208 4.966824 2.169910 8.757548 5.745601 6.069424 5.741098 4.005724 4.575708 0.000000 2.951543 4.023614 4.712345 4.810861 2.900735 3.823464 3.201596 2.090659 4.982792 2.606349 4.040255 4.624728 1.090776 6.361377 2.959481 5.174286 2.164411 7.286742 4.324760 4.696539 4.768021 4.948486 5.253601 1.782330 0.000000 6.497624 4.251105 8.422370 3.155154 7.758829 2.981021 9.000699 7.395573 2.082085 4.240469 5.352139 10.185884 7.405075 1.091436 4.824452 10.125561 7.285098 2.168955 4.571912 5.006344 6.090547 10.953274 10.527113 8.432393 6.747180 0.000000 5.938039 3.163580 7.227674 3.636021 6.923912 2.889458 8.345190 6.654404 2.092343 4.283116 4.467316 9.475896 6.999234 1.092711 5.324652 9.508323 6.927394 2.166379 5.373738 4.305875 4.965992 10.325558 9.647511 8.062667 6.517644 1.779885 0.000000 4.667925 4.812489 6.872866 4.387165 5.183497 3.526751 5.553583 4.222059 4.252501 2.020802 5.323194 6.932553 3.082454 5.667115 1.088515 7.308010 2.968491 6.414544 2.166386 5.667810 6.273990 7.184066 7.621856 3.701317 2.383889 5.855760 6.208201 0.000000 4.465135 4.646685 7.310082 2.983914 5.670565 2.887159 6.133155 5.125688 3.819386 2.088098 4.927720 7.385864 4.276237 5.009386 1.091689 7.410151 4.505291 6.012217 2.174973 4.925181 5.996158 7.778970 8.123510 4.931255 3.298697 4.898198 5.555028 1.773690 0.000000 3.162732 5.958918 3.760171 6.945294 3.255368 6.911659 2.815852 4.783004 8.405816 6.843430 4.358383 2.167168 5.448793 9.251539 7.550924 1.091715 6.905524 10.531338 9.035133 4.731910 4.178926 3.078021 2.503112 5.345984 5.265146 9.521402 8.818542 7.359034 7.299662 0.000000 3.536757 6.647925 4.911739 7.064437 3.758025 7.137277 2.701802 4.944938 8.695339 6.765070 5.187808 2.158108 5.133567 9.703032 7.140414 1.092497 6.641596 10.985808 8.652925 5.506394 5.338478 2.525698 3.077266 4.784150 4.854796 9.884515 9.456334 6.793966 6.799590 1.778338 0.000000 4.701428 7.597626 4.948499 8.477828 4.433797 8.452951 3.400866 5.799929 9.962435 8.177083 6.077570 2.130097 6.289351 10.897610 8.712966 1.093799 7.763436 12.155152 10.220541 6.466131 5.915218 2.470123 2.522347 5.885242 6.227371 11.160016 10.520020 8.355259 8.450657 1.770660 1.773609 0.000000 4.718109 3.991926 5.321736 5.626332 4.159181 3.930139 4.951912 2.662880 4.285626 2.663082 4.981809 6.409944 2.153954 5.678531 3.293553 7.235988 1.091308 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2.509506 3.073163 6.165796 5.806807 11.039365 11.335794 12.604685 6.131954 7.827672 7.348500 0.000000 8.269790 5.414731 9.405746 5.545772 9.095264 4.795635 10.501689 8.536860 3.351055 5.825135 6.910855 11.732276 8.701342 2.133896 6.543409 11.875820 8.255361 1.093340 5.997011 6.788235 7.406298 12.514789 11.906316 9.784575 8.292103 2.501826 2.502601 7.448779 6.922319 11.244370 11.784290 12.912887 7.190234 8.862572 8.605774 1.773607 0.000000 7.474488 4.494348 8.230450 5.493648 7.945250 4.167307 9.366083 7.204349 2.659970 4.889577 6.225092 10.653260 7.404992 2.155798 5.767146 10.991765 6.815002 1.092427 5.317591 6.379558 6.683691 11.384818 10.776131 8.489774 7.164459 3.075205 2.503849 6.505999 6.373249 10.439756 10.965535 12.042633 5.726895 7.308093 7.236052 1.779440 1.774226 0.000000 6.306591 5.150624 8.632177 3.714390 7.299993 3.161417 8.086715 6.462591 2.866909 2.799695 6.141640 9.446954 5.749212 3.813456 2.167242 9.610678 5.354935 4.312264 1.092108 6.122189 7.142383 9.897797 10.037386 6.596125 5.044026 3.682354 4.738381 3.078633 2.511939 9.388431 9.125152 10.685725 4.677692 6.319630 5.109564 3.759418 5.205558 4.802266 0.000000 6.410973 5.231218 8.207383 4.879864 6.882176 3.696869 7.624187 5.725330 3.353115 2.699279 6.406903 9.066100 4.895340 4.579894 2.156794 9.503900 4.112470 4.793022 1.092358 6.682393 7.316737 9.413479 9.598160 5.714670 4.473090 4.833810 5.421460 2.518852 3.078150 9.400009 9.100463 10.583527 3.453418 4.954687 3.764220 4.238465 5.827171 4.904337 1.777393 0.000000 6.745109 6.217598 9.096515 4.895026 7.531713 4.371574 8.011624 6.551917 4.399979 3.399143 7.026071 9.375099 5.497598 5.520539 2.133104 9.634512 5.020907 5.950507 1.093752 7.123366 8.044518 9.637186 10.069747 6.128968 4.844580 5.443538 6.396210 2.480862 2.521747 9.612029 9.046150 10.679199 4.645843 5.974779 4.434531 5.324793 6.888171 6.299960 1.771351 1.774204 0.000000 C9H22O4P2S4 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 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.447,-.6917,1.1372;.8895,-1.3931,-.8633;-3.1879,-1.4309,-1.7706;2.456,-.9164,2.2068;-2.6188,-.0391,-.5288;2.2146,-.2801,.3748;-3.7515,.8175,.2292;-1.7854,1.1104,-1.277;3.5323,-.2339,-.5557;1.6565,1.2125,.1967;-.3674,-1.9508,.3523;-5.07,.3109,.637;-1.3304,2.3431,-.6113;4.4821,-1.352,-.6164;2.0454,2.3406,1.0536;-5.0008,-.497,1.9136;-.4254,3.0654,-1.579;5.4771,-1.0341,-1.7063;3.4284,2.8523,.716;.127,-2.4528,1.1836;-.9787,-2.6741,-.1873;-5.6574,1.2186,.7667;-5.4864,-.2653,-.1912;-2.2151,2.9297,-.3596;-.804,2.0654,.3028;4.9604,-1.4406,.3606;3.929,-2.27,-.8294;1.279,3.0867,.8513;1.9647,2.0247,2.0955;-4.4563,-1.4321,1.7692;-4.5203,.0752,2.7106;-6.0199,-.7396,2.228;.4465,2.4562,-1.8234;-.96,3.3157,-2.4983;-.0801,3.994,-1.1166;6.008,-.1046,-1.4874;6.2088,-1.844,-1.7696;4.9782,-.9406,-2.6736;4.1981,2.1136,.9493;3.4966,3.1122,-.3428;3.6254,3.7511,1.3074; 0.3801620 0.1324127 0.1254689 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 NBasis= 598 RedAO= T EigKep= 8.07D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 600 598 599 599 600 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11960288104 -2933.11960288120 -0.000000000161 -2933.11960288 2 2.927030708263e+03 -1.233888116153e+04 3.783920811279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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. PT1097.300S 2024-09-19T17:40:02.000 -88.87141 -88.86962 -88.81957 -88.81899 -77.19879 -77.19803 -19.16618 -19.16506 -19.16407 -19.16339 -10.24611 -10.23341 -10.23174 -10.23086 -10.22924 -10.16083 -10.16043 -10.15981 -10.15873 -7.95806 -7.95628 -7.90746 -7.90689 -6.68082 -6.68021 -5.92165 -5.91983 -5.91834 -5.91652 -5.91188 -5.91014 -5.87195 -5.87123 -5.86418 -5.86385 -5.86363 -5.86341 -4.84316 -4.84232 -4.84216 -4.84159 -4.84115 -4.84068 -1.08552 -1.08469 -1.04373 -1.04235 -0.83633 -0.79769 -0.78477 -0.76317 -0.76187 -0.75046 -0.73253 -0.71953 -0.66644 -0.65414 -0.63173 -0.63085 -0.62669 -0.56734 -0.56044 -0.52756 -0.52641 -0.51038 -0.49791 -0.48373 -0.48225 -0.47316 -0.46474 -0.45643 -0.44210 -0.43953 -0.42924 -0.42511 -0.42084 -0.41240 -0.40693 -0.39208 -0.38994 -0.38789 -0.38542 -0.38349 -0.38083 -0.37681 -0.36146 -0.35533 -0.35333 -0.35058 -0.34042 -0.33424 -0.32676 -0.31899 -0.31538 -0.31003 -0.28345 -0.27123 -0.26280 -0.25779 -0.25268 -0.24993 -0.04015 -0.02085 -0.00964 0.00190 0.00543 0.00871 0.01195 0.01777 0.02118 0.02510 0.02872 0.02918 0.02982 0.03401 0.03941 0.04251 0.04589 0.04950 0.05136 0.05461 0.05747 0.06103 0.06424 0.06752 0.06967 0.07204 0.07538 0.07673 0.07950 0.08137 0.08402 0.08822 0.09117 0.09316 0.09494 0.09784 0.09848 0.10068 0.10489 0.10665 0.10913 0.11460 0.11700 0.12093 0.12418 0.12756 0.13006 0.13296 0.13379 0.13777 0.14029 0.14540 0.14684 0.14872 0.15064 0.15651 0.15972 0.15981 0.16380 0.17051 0.17438 0.17766 0.18056 0.18214 0.18529 0.18739 0.19149 0.19330 0.19627 0.19842 0.20214 0.20319 0.20815 0.21175 0.21713 0.21907 0.22284 0.22619 0.22825 0.23001 0.23149 0.23476 0.23958 0.24270 0.24526 0.24661 0.24754 0.25128 0.25375 0.25909 0.26587 0.27123 0.27299 0.27625 0.27987 0.28811 0.29299 0.29629 0.29820 0.30328 0.30946 0.31125 0.31771 0.31990 0.32681 0.32827 0.33273 0.33790 0.33944 0.34271 0.34455 0.34929 0.35129 0.35740 0.36060 0.36258 0.36637 0.37046 0.37224 0.37467 0.37860 0.38821 0.39071 0.39359 0.39818 0.40446 0.40641 0.41475 0.41722 0.42530 0.43066 0.43445 0.44216 0.44840 0.45592 0.47365 0.48355 0.48710 0.48995 0.49791 0.50628 0.51274 0.51875 0.53056 0.53561 0.53711 0.54772 0.55653 0.55989 0.56599 0.57441 0.57781 0.58403 0.58876 0.60664 0.60981 0.62005 0.62288 0.62921 0.63153 0.64141 0.64480 0.64937 0.65621 0.65854 0.66304 0.66580 0.67695 0.68006 0.68629 0.68754 0.69243 0.69611 0.70086 0.70234 0.71070 0.71775 0.71820 0.72408 0.73394 0.73699 0.73928 0.73977 0.74502 0.75408 0.76119 0.76288 0.77348 0.77484 0.78594 0.79378 0.79824 0.80516 0.81842 0.81993 0.82881 0.83747 0.84551 0.85736 0.86282 0.86412 0.86939 0.88343 0.88659 0.89389 0.90260 0.90316 0.92030 0.93535 0.93878 0.94230 0.94967 0.95843 0.96586 0.97727 0.99172 0.99358 0.99595 1.01125 1.01445 1.02243 1.02710 1.03925 1.05339 1.06981 1.08443 1.08864 1.09546 1.10352 1.12479 1.14078 1.14448 1.16288 1.17576 1.19123 1.19980 1.21012 1.22203 1.23721 1.24209 1.25791 1.26042 1.26450 1.26863 1.28058 1.29006 1.29456 1.30605 1.31083 1.31664 1.31763 1.35463 1.36292 1.40177 1.43861 1.45852 1.46490 1.47335 1.47773 1.50421 1.51262 1.52618 1.53567 1.53695 1.54474 1.55179 1.55733 1.56388 1.56853 1.57252 1.57710 1.58568 1.59019 1.60257 1.60520 1.61279 1.61591 1.62160 1.63406 1.63572 1.64204 1.64724 1.65324 1.65530 1.65964 1.66421 1.67222 1.67471 1.67799 1.68389 1.69511 1.69873 1.72300 1.72398 1.72799 1.73600 1.74794 1.75696 1.76404 1.76699 1.77542 1.78197 1.79182 1.79587 1.80535 1.81537 1.82143 1.83061 1.83446 1.84599 1.85518 1.86353 1.87006 1.87512 1.88051 1.88410 1.89958 1.91403 1.92285 1.95339 1.96223 1.96748 1.98018 1.98816 1.99197 2.00957 2.01907 2.02967 2.04194 2.06219 2.08215 2.08818 2.10032 2.11219 2.11601 2.12262 2.13134 2.14736 2.17325 2.18370 2.19164 2.20471 2.22051 2.26876 2.28351 2.29216 2.31287 2.32858 2.33865 2.34193 2.36863 2.46585 2.46809 2.47397 2.48162 2.48740 2.49062 2.49445 2.50332 2.50653 2.51439 2.52201 2.53180 2.53694 2.55420 2.56369 2.58045 2.58615 2.59358 2.59649 2.59908 2.61487 2.61821 2.62774 2.63482 2.64117 2.64605 2.65553 2.66196 2.67675 2.69334 2.70694 2.71038 2.71689 2.73487 2.77522 2.78802 2.80018 2.81262 2.82816 2.83418 2.83769 2.84941 2.85386 2.87455 2.87914 2.89481 2.90508 2.91364 2.91898 2.93078 2.94534 2.96172 2.97178 2.98937 3.02072 3.04021 3.06347 3.09062 3.09127 3.10460 3.11233 3.22718 3.24004 3.25506 3.28246 3.28573 3.29681 3.31918 3.44024 3.44239 3.69850 3.80794 3.80885 3.81189 3.81787 3.81832 3.81975 3.82265 3.82641 3.82862 3.84368 3.84418 3.85662 3.96854 3.97362 3.98572 3.99534 4.22432 4.22666 4.23224 4.24087 5.03934 5.04851 5.08557 5.09289 5.10421 5.11018 5.14008 5.21708 5.44327 5.45325 5.47325 5.50683 7.16655 7.21621 7.92697 7.94536 7.97639 8.00147 13.93684 13.97011 13.99009 13.99098 13.99890 14.01756 17.34743 17.35232 17.37090 17.37936 17.38846 17.40449 17.41400 17.46234 17.49943 17.50712 17.51343 17.53851 23.78217 23.84967 23.85951 23.86276 23.86724 23.97480 23.97957 23.98386 23.99192 49.89195 49.89353 49.90175 49.90528 163.29609 163.36016 189.11498 189.13877 189.17457 189.20004 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 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.783170 0.824069 0.027891 -0.002947 -0.917691 -1.137401 -0.075960 0.026150 0.058173 0.076996 -1.022696 -0.147750 -0.217729 -0.286242 -0.139250 -0.527938 -0.526200 -0.490704 -0.556555 0.290105 0.290261 0.190956 0.199461 0.211477 0.184567 0.213711 0.206622 0.200465 0.200596 0.180215 0.169038 0.170970 0.176220 0.168104 0.177735 0.164674 0.172162 0.163538 0.179558 0.169857 0.172320 -0.00000 1.6009 3.6979 2.8296 4.9238 -133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030 17.4183 7.2257 -24.6440 -5.5844 -20.7678 2.9030 -13.2995 57.8158 -0.0053 27.2173 9.1740 29.4781 5.5962 19.4953 6.1755 30.4954 -7446.8852 -2144.7692 -1767.7730 -257.6442 -425.7377 -8.1812 12.2046 -118.4660 6.3161 -1771.0037 -1795.2484 -662.7120 53.2498 -9.9481 -8.0968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Ethion CONF164 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.1196029 RMSD=4.578e-09 Dipole=0.5630261,1.2954531,-1.3256848 Quadrupole=11.3857591,-15.2785667,3.8928076,-17.9192842,0.5617324,-3.988252 PG=C01 [X(C9H22O4P2S4)] 0 -1.2157373031 1.1227413807 0.9686824613 0 1.0341681987 -1.0846032889 1.106712915 0 -3.0736586088 -1.7693840329 1.4335876305 0 2.7551681391 1.9349437762 0.9428163178 0 -2.5561372097 -0.3540164754 0.1959360572 0 2.3287563684 0.2427356935 0.0630410677 0 -3.7106585086 0.5893461146 -0.4109721622 0 -1.8896439324 -0.9529530809 -1.13555277 0 3.5690306107 -0.7369627407 -0.2629869093 0 1.6198124338 0.33398657 -1.372303289 0 -0.0772509721 0.0916228649 1.9725885918 0 -4.9436093467 0.9807194943 0.2876251342 0 -1.5098505194 -0.12481873 -2.2928895394 0 4.6147875246 -1.0248253799 0.726644407 0 1.9571162446 1.3375695486 -2.3907428526 0 -4.7100611763 2.1071266989 1.2693336904 0 -0.7465195355 -1.0119148161 -3.2456827206 0 5.4976981029 -2.1013957604 0.1431244727 0 3.2585104724 1.0128090712 -3.0904729797 0 0.5187307973 0.805168694 2.5409744294 0 -0.6523671045 -0.5229697508 2.665080665 0 -5.6047489004 1.2839572567 -0.5227988053 0 -5.3589764126 0.0946531879 0.7710329466 0 -2.4270836712 0.2633792664 -2.7379036245 0 -0.8978068727 0.7044102175 -1.9357152765 0 5.1653646867 -0.1009938298 0.9127421533 0 4.1385493942 -1.3515028622 1.6542737288 0 1.1109440252 1.2972824289 -3.0742888728 0 1.978778782 2.3187606463 -1.9126423994 0 -4.0899322892 1.7872908997 2.1089690158 0 -4.2327993518 2.9584336889 0.7783673664 0 -5.677361048 2.4324975751 1.6628566077 0 0.1606370534 -1.3958755806 -2.7760087817 0 -1.3644664198 -1.8501798243 -3.5759705213 0 -0.4605604009 -0.4267206687 -4.1238004439 0 5.9511391537 -1.7659440818 -0.7925789448 0 6.2972879024 -2.3312973532 0.8524858697 0 4.926843567 -3.0137805209 -0.0441620692 0 4.109473818 1.084717103 -2.4097445594 0 3.2287040234 0.0066919916 -3.5148378521 0 3.4088897201 1.7282954094 -3.9039583754 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2157,1.1227,.9687;1.0342,-1.0846,1.1067;-3.0737,-1.7694,1.4336;2.7552,1.9349,.9428;-2.5561,-.354,.1959;2.3288,.2427,.063;-3.7107,.5893,-.411;-1.8896,-.953,-1.1356;3.569,-.737,-.263;1.6198,.334,-1.3723;-.0773,.0916,1.9726;-4.9436,.9807,.2876;-1.5099,-.1248,-2.2929;4.6148,-1.0248,.7266;1.9571,1.3376,-2.3907;-4.7101,2.1071,1.2693;-.7465,-1.0119,-3.2457;5.4977,-2.1014,.1431;3.2585,1.0128,-3.0905;.5187,.8052,2.541;-.6524,-.523,2.6651;-5.6047,1.284,-.5228;-5.359,.0947,.771;-2.4271,.2634,-2.7379;-.8978,.7044,-1.9357;5.1654,-.101,.9127;4.1385,-1.3515,1.6543;1.1109,1.2973,-3.0743;1.9788,2.3188,-1.9126;-4.0899,1.7873,2.109;-4.2328,2.9584,.7784;-5.6774,2.4325,1.6629;.1606,-1.3959,-2.776;-1.3645,-1.8502,-3.576;-.4606,-.4267,-4.1238;5.9511,-1.7659,-.7926;6.2973,-2.3313,.8525;4.9268,-3.0138,-.0442;4.1095,1.0847,-2.4097;3.2287,.0067,-3.5148;3.4089,1.7283,-3.904; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Ethion CONF164 water 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 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 944 617 101 101 2694.8524081998 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0540974632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.154916 0.000000 3.468775 4.177321 0.000000 4.053200 3.479421 6.923736 0.000000 2.138837 3.775389 1.950096 5.831564 0.000000 3.762716 2.127684 5.925632 1.954328 4.923003 0.000000 2.900446 5.255364 3.061336 6.741683 1.609717 6.067896 0.000000 3.031578 3.686972 2.944305 5.850970 1.604930 4.545459 2.493952 0.000000 5.279158 2.902147 6.933223 3.042272 6.154262 1.613810 7.401005 5.532192 0.000000 3.760677 2.915630 5.858828 3.035107 4.513455 1.603478 5.422480 3.745470 2.485350 0.000000 1.834989 1.835348 3.568239 3.532826 3.082201 3.075399 4.373870 3.746525 4.356572 3.758599 0.000000 3.792234 6.377326 3.517530 7.785306 2.736777 7.313164 1.470163 3.884743 8.701646 6.800892 5.225996 0.000000 3.504392 4.353219 4.363109 5.736096 2.709520 4.518895 2.982482 1.472915 5.503659 3.294354 4.504830 4.435310 0.000000 6.218171 3.601230 7.756696 3.502163 7.221759 2.696854 8.556446 6.766134 1.468279 3.901516 4.981371 9.776395 6.887582 0.000000 4.625893 4.353269 7.041829 3.479419 5.470085 2.712533 6.050041 4.649684 3.380724 1.469072 4.972896 7.410871 3.764042 4.728872 0.000000 3.642761 6.573413 4.210953 7.474350 3.442208 7.380789 2.475054 4.806487 8.887081 7.084460 5.100956 1.512313 5.283215 9.851723 7.644582 0.000000 4.747399 4.703135 5.280616 6.203976 3.943639 4.688190 4.402924 2.400595 5.253194 3.304622 5.375507 5.836987 1.509115 6.672568 3.682478 6.769302 0.000000 7.493118 4.678191 8.674312 4.944999 8.241383 3.942532 9.609420 7.584640 2.397157 4.823443 6.263891 10.887663 7.677679 1.509646 5.548215 11.098575 7.187575 0.000000 6.042162 5.192611 8.264629 4.167866 6.817538 3.376701 7.478527 5.847173 3.339581 2.469461 6.132738 8.870589 4.966649 4.534515 1.512851 9.148966 4.490419 5.016810 0.000000 2.362485 2.427760 4.556302 2.971894 4.037045 3.119724 5.162199 4.733721 4.420939 4.092449 1.089681 5.911477 5.324121 4.839251 5.164711 5.536464 6.195809 6.244030 6.265996 0.000000 2.429716 2.363968 2.988775 4.540796 3.122429 4.030386 4.478001 4.020019 5.141942 4.711437 1.089967 5.131095 5.047303 5.634919 5.986014 5.032931 5.931699 6.831910 7.126007 1.775056 0.000000 4.638311 7.234681 4.422302 8.512345 3.534625 8.022958 2.020537 4.379639 9.397332 7.336102 6.180765 1.088965 4.678254 10.551327 7.789345 2.165598 6.023912 11.626194 9.231676 6.863887 6.160653 0.000000 4.273460 6.509656 3.022630 8.321990 2.896196 7.721685 2.087776 4.094974 9.026078 7.304428 5.416675 1.091479 4.924587 10.036492 8.066404 2.172428 6.215566 11.094336 9.487640 6.179399 5.110875 1.774500 0.000000 3.993074 5.345877 4.685245 6.572485 3.000874 5.519396 2.677392 2.082267 6.563481 4.271676 5.266873 4.000163 1.090895 7.953019 4.527208 4.966824 2.169910 8.757548 5.745601 6.069424 5.741098 4.005724 4.575708 0.000000 2.951543 4.023614 4.712345 4.810861 2.900735 3.823464 3.201596 2.090659 4.982792 2.606349 4.040255 4.624728 1.090776 6.361377 2.959481 5.174286 2.164411 7.286742 4.324760 4.696539 4.768021 4.948486 5.253601 1.782330 0.000000 6.497624 4.251105 8.422370 3.155154 7.758829 2.981021 9.000699 7.395573 2.082085 4.240469 5.352139 10.185884 7.405075 1.091436 4.824452 10.125561 7.285098 2.168955 4.571912 5.006344 6.090547 10.953274 10.527113 8.432393 6.747180 0.000000 5.938039 3.163580 7.227674 3.636021 6.923912 2.889458 8.345190 6.654404 2.092343 4.283116 4.467316 9.475896 6.999234 1.092711 5.324652 9.508323 6.927394 2.166379 5.373738 4.305875 4.965992 10.325558 9.647511 8.062667 6.517644 1.779885 0.000000 4.667925 4.812489 6.872866 4.387165 5.183497 3.526751 5.553583 4.222059 4.252501 2.020802 5.323194 6.932553 3.082454 5.667115 1.088515 7.308010 2.968491 6.414544 2.166386 5.667810 6.273990 7.184066 7.621856 3.701317 2.383889 5.855760 6.208201 0.000000 4.465135 4.646685 7.310082 2.983914 5.670565 2.887159 6.133155 5.125688 3.819386 2.088098 4.927720 7.385864 4.276237 5.009386 1.091689 7.410151 4.505291 6.012217 2.174973 4.925181 5.996158 7.778970 8.123510 4.931255 3.298697 4.898198 5.555028 1.773690 0.000000 3.162732 5.958918 3.760171 6.945294 3.255368 6.911659 2.815852 4.783004 8.405816 6.843430 4.358383 2.167168 5.448793 9.251539 7.550924 1.091715 6.905524 10.531338 9.035133 4.731910 4.178926 3.078021 2.503112 5.345984 5.265146 9.521402 8.818542 7.359034 7.299662 0.000000 3.536757 6.647925 4.911739 7.064437 3.758025 7.137277 2.701802 4.944938 8.695339 6.765070 5.187808 2.158108 5.133567 9.703032 7.140414 1.092497 6.641596 10.985808 8.652925 5.506394 5.338478 2.525698 3.077266 4.784150 4.854796 9.884515 9.456334 6.793966 6.799590 1.778338 0.000000 4.701428 7.597626 4.948499 8.477828 4.433797 8.452951 3.400866 5.799929 9.962435 8.177083 6.077570 2.130097 6.289351 10.897610 8.712966 1.093799 7.763436 12.155152 10.220541 6.466131 5.915218 2.470123 2.522347 5.885242 6.227371 11.160016 10.520020 8.355259 8.450657 1.770660 1.773609 0.000000 4.718109 3.991926 5.321736 5.626332 4.159181 3.930139 4.951912 2.662880 4.285626 2.663082 4.981809 6.409944 2.153954 5.678531 3.293553 7.235988 1.091308 6.123995 3.936683 5.765686 5.570314 6.745230 6.728247 3.074228 2.497518 6.350661 5.954256 2.871438 4.224874 7.215462 7.134135 8.272979 0.000000 5.432702 5.316679 5.293726 7.191522 4.229168 5.591296 4.633910 2.652634 6.046032 4.304957 6.017809 5.979266 2.155065 7.412502 4.753885 7.094382 1.092537 7.809230 5.459334 6.929237 6.420225 6.093002 6.215700 2.509710 3.071504 8.114610 7.608371 4.035574 5.596786 7.278592 7.092979 8.024194 1.781087 0.000000 5.376291 5.479534 6.286143 6.448951 4.801755 5.075244 5.037919 3.353927 5.589252 3.532331 6.130381 6.445098 2.131757 7.045829 3.458521 7.318780 1.093305 7.517448 4.119648 6.848050 6.792272 6.508172 6.944473 2.502831 2.501671 7.558035 7.442659 2.557985 4.286871 7.544641 7.051263 8.299129 1.772481 1.772964 0.000000 7.925318 5.314898 9.295311 5.188680 8.680118 4.229484 9.952053 7.890277 2.648341 4.848317 6.887539 11.287451 7.785280 2.154793 5.304540 11.528805 7.172511 1.092555 4.500226 6.872718 7.556897 11.954632 11.568294 8.837254 7.370039 2.509506 3.073163 6.165796 5.806807 11.039365 11.335794 12.604685 6.131954 7.827672 7.348500 0.000000 8.269790 5.414731 9.405746 5.545772 9.095264 4.795635 10.501689 8.536860 3.351055 5.825135 6.910855 11.732276 8.701342 2.133896 6.543409 11.875820 8.255361 1.093340 5.997011 6.788235 7.406298 12.514789 11.906316 9.784575 8.292103 2.501826 2.502601 7.448779 6.922319 11.244370 11.784290 12.912887 7.190234 8.862572 8.605774 1.773607 0.000000 7.474488 4.494348 8.230450 5.493648 7.945250 4.167307 9.366083 7.204349 2.659970 4.889577 6.225092 10.653260 7.404992 2.155798 5.767146 10.991765 6.815002 1.092427 5.317591 6.379558 6.683691 11.384818 10.776131 8.489774 7.164459 3.075205 2.503849 6.505999 6.373249 10.439756 10.965535 12.042633 5.726895 7.308093 7.236052 1.779440 1.774226 0.000000 6.306591 5.150624 8.632177 3.714390 7.299993 3.161417 8.086715 6.462591 2.866909 2.799695 6.141640 9.446954 5.749212 3.813456 2.167242 9.610678 5.354935 4.312264 1.092108 6.122189 7.142383 9.897797 10.037386 6.596125 5.044026 3.682354 4.738381 3.078633 2.511939 9.388431 9.125152 10.685725 4.677692 6.319630 5.109564 3.759418 5.205558 4.802266 0.000000 6.410973 5.231218 8.207383 4.879864 6.882176 3.696869 7.624187 5.725330 3.353115 2.699279 6.406903 9.066100 4.895340 4.579894 2.156794 9.503900 4.112470 4.793022 1.092358 6.682393 7.316737 9.413479 9.598160 5.714670 4.473090 4.833810 5.421460 2.518852 3.078150 9.400009 9.100463 10.583527 3.453418 4.954687 3.764220 4.238465 5.827171 4.904337 1.777393 0.000000 6.745109 6.217598 9.096515 4.895026 7.531713 4.371574 8.011624 6.551917 4.399979 3.399143 7.026071 9.375099 5.497598 5.520539 2.133104 9.634512 5.020907 5.950507 1.093752 7.123366 8.044518 9.637186 10.069747 6.128968 4.844580 5.443538 6.396210 2.480862 2.521747 9.612029 9.046150 10.679199 4.645843 5.974779 4.434531 5.324793 6.888171 6.299960 1.771351 1.774204 0.000000 C9H22O4P2S4 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 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.447,-.6917,1.1372;.8895,-1.3931,-.8633;-3.1879,-1.4309,-1.7706;2.456,-.9164,2.2068;-2.6188,-.0391,-.5288;2.2146,-.2801,.3748;-3.7515,.8175,.2292;-1.7854,1.1104,-1.277;3.5323,-.2339,-.5557;1.6565,1.2125,.1967;-.3674,-1.9508,.3523;-5.07,.3109,.637;-1.3304,2.3431,-.6113;4.4821,-1.352,-.6164;2.0454,2.3406,1.0536;-5.0008,-.497,1.9136;-.4254,3.0654,-1.579;5.4771,-1.0341,-1.7063;3.4284,2.8523,.716;.127,-2.4528,1.1836;-.9787,-2.6741,-.1873;-5.6574,1.2186,.7667;-5.4864,-.2653,-.1912;-2.2151,2.9297,-.3596;-.804,2.0654,.3028;4.9604,-1.4406,.3606;3.929,-2.27,-.8294;1.279,3.0867,.8513;1.9647,2.0247,2.0955;-4.4563,-1.4321,1.7692;-4.5203,.0752,2.7106;-6.0199,-.7396,2.228;.4465,2.4562,-1.8234;-.96,3.3157,-2.4983;-.0801,3.994,-1.1166;6.008,-.1046,-1.4874;6.2088,-1.844,-1.7696;4.9782,-.9406,-2.6736;4.1981,2.1136,.9493;3.4966,3.1122,-.3428;3.6254,3.7511,1.3074; 0.3801620 0.1324127 0.1254689 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 NBasis= 598 RedAO= T EigKep= 8.07D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 600 598 599 599 600 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11960288104 -2933.11960288114 -0.000000000101 -2933.11960288 2 2.927030708263e+03 -1.233888116153e+04 3.783920811279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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. 1 Singlet-A 4.7921 258.73 0.0173 0.000 97 102 0.12335 99 102 -0.22345 101 102 0.61984 101 103 -0.15247 -2932.94349802 2 Singlet-A 4.8211 257.17 0.0034 0.000 99 102 -0.12232 99 103 -0.10001 100 102 0.64145 100 103 0.16247 3 Singlet-A 5.0918 243.50 0.1153 0.000 98 103 -0.14779 99 102 0.59417 100 102 0.14544 101 102 0.24367 101 103 0.13674 4 Singlet-A 5.2420 236.52 0.0155 0.000 97 102 -0.19722 98 102 0.59236 99 103 -0.18694 101 103 -0.18724 5 Singlet-A 5.2993 233.96 0.0359 0.000 97 102 0.57194 98 102 0.21102 99 103 -0.14888 100 103 -0.18034 101 103 0.17922 6 Singlet-A 5.4038 229.44 0.0057 0.000 96 102 -0.18106 97 102 -0.18565 97 103 0.18346 99 102 -0.11953 99 103 -0.11297 100 102 -0.14971 100 103 0.20963 101 102 0.14479 101 103 0.51594 7 Singlet-A 5.5099 225.02 0.0206 0.000 96 102 -0.22879 97 102 0.19332 97 103 0.14025 99 102 0.16377 100 102 -0.14434 100 103 0.49895 101 103 -0.24048 8 Singlet-A 5.5772 222.31 0.0084 0.000 96 102 0.50251 97 103 -0.23297 99 103 -0.11579 100 103 0.31726 100 104 0.13002 101 103 0.14204 101 104 -0.10028 9 Singlet-A 5.6531 219.32 0.0044 0.000 98 102 0.26722 99 103 0.56188 101 103 0.14443 101 104 0.21788 10 Singlet-A 5.6929 217.79 0.0516 0.000 98 103 -0.18633 99 103 -0.19797 100 104 0.13000 101 104 0.56629 101 105 -0.17094 PT26504.800S 2024-09-19T18:36:04.000 -88.87141 -88.86962 -88.81957 -88.81899 -77.19879 -77.19803 -19.16618 -19.16506 -19.16407 -19.16339 -10.24611 -10.23341 -10.23174 -10.23086 -10.22924 -10.16083 -10.16043 -10.15981 -10.15873 -7.95806 -7.95628 -7.90746 -7.90689 -6.68082 -6.68021 -5.92165 -5.91983 -5.91834 -5.91652 -5.91188 -5.91014 -5.87195 -5.87123 -5.86418 -5.86385 -5.86363 -5.86341 -4.84316 -4.84232 -4.84216 -4.84159 -4.84115 -4.84068 -1.08552 -1.08469 -1.04373 -1.04235 -0.83633 -0.79769 -0.78477 -0.76317 -0.76187 -0.75046 -0.73253 -0.71953 -0.66644 -0.65414 -0.63173 -0.63085 -0.62669 -0.56734 -0.56044 -0.52756 -0.52641 -0.51038 -0.49791 -0.48373 -0.48225 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0.25128 0.25375 0.25909 0.26587 0.27123 0.27299 0.27625 0.27987 0.28811 0.29299 0.29629 0.29820 0.30328 0.30946 0.31125 0.31771 0.31990 0.32681 0.32827 0.33273 0.33790 0.33944 0.34271 0.34455 0.34929 0.35129 0.35740 0.36060 0.36258 0.36637 0.37046 0.37224 0.37467 0.37860 0.38821 0.39071 0.39359 0.39818 0.40446 0.40641 0.41475 0.41722 0.42530 0.43066 0.43445 0.44216 0.44840 0.45592 0.47365 0.48355 0.48710 0.48995 0.49791 0.50628 0.51274 0.51875 0.53056 0.53561 0.53711 0.54772 0.55653 0.55989 0.56599 0.57441 0.57781 0.58403 0.58876 0.60664 0.60981 0.62005 0.62288 0.62921 0.63153 0.64141 0.64480 0.64937 0.65621 0.65854 0.66304 0.66580 0.67695 0.68006 0.68629 0.68754 0.69243 0.69611 0.70086 0.70234 0.71070 0.71775 0.71820 0.72408 0.73394 0.73699 0.73928 0.73977 0.74502 0.75408 0.76119 0.76288 0.77348 0.77484 0.78594 0.79378 0.79824 0.80516 0.81842 0.81993 0.82881 0.83747 0.84551 0.85736 0.86282 0.86412 0.86939 0.88343 0.88659 0.89389 0.90260 0.90316 0.92030 0.93535 0.93878 0.94230 0.94967 0.95843 0.96586 0.97727 0.99172 0.99358 0.99595 1.01125 1.01445 1.02243 1.02710 1.03925 1.05339 1.06981 1.08443 1.08864 1.09546 1.10352 1.12479 1.14078 1.14448 1.16288 1.17576 1.19123 1.19980 1.21012 1.22203 1.23721 1.24209 1.25791 1.26042 1.26450 1.26863 1.28058 1.29006 1.29456 1.30605 1.31083 1.31664 1.31763 1.35463 1.36292 1.40177 1.43861 1.45852 1.46490 1.47335 1.47773 1.50421 1.51262 1.52618 1.53567 1.53695 1.54474 1.55179 1.55733 1.56388 1.56853 1.57252 1.57710 1.58568 1.59019 1.60257 1.60520 1.61279 1.61591 1.62160 1.63406 1.63572 1.64204 1.64724 1.65324 1.65530 1.65964 1.66421 1.67222 1.67471 1.67799 1.68389 1.69511 1.69873 1.72300 1.72398 1.72799 1.73600 1.74794 1.75696 1.76404 1.76699 1.77542 1.78197 1.79182 1.79587 1.80535 1.81537 1.82143 1.83061 1.83446 1.84599 1.85518 1.86353 1.87006 1.87512 1.88051 1.88410 1.89958 1.91403 1.92285 1.95339 1.96223 1.96748 1.98018 1.98816 1.99197 2.00957 2.01907 2.02967 2.04194 2.06219 2.08215 2.08818 2.10032 2.11219 2.11601 2.12262 2.13134 2.14736 2.17325 2.18370 2.19164 2.20471 2.22051 2.26876 2.28351 2.29216 2.31287 2.32858 2.33865 2.34193 2.36863 2.46585 2.46809 2.47397 2.48162 2.48740 2.49062 2.49445 2.50332 2.50653 2.51439 2.52201 2.53180 2.53694 2.55420 2.56369 2.58045 2.58615 2.59358 2.59649 2.59908 2.61487 2.61821 2.62774 2.63482 2.64117 2.64605 2.65553 2.66196 2.67675 2.69334 2.70694 2.71038 2.71689 2.73487 2.77522 2.78802 2.80018 2.81262 2.82816 2.83418 2.83769 2.84941 2.85386 2.87455 2.87914 2.89481 2.90508 2.91364 2.91898 2.93078 2.94534 2.96172 2.97178 2.98937 3.02072 3.04021 3.06347 3.09062 3.09127 3.10460 3.11233 3.22718 3.24004 3.25506 3.28246 3.28573 3.29681 3.31918 3.44024 3.44239 3.69850 3.80794 3.80885 3.81189 3.81787 3.81832 3.81975 3.82265 3.82641 3.82862 3.84368 3.84418 3.85662 3.96854 3.97362 3.98572 3.99534 4.22432 4.22666 4.23224 4.24087 5.03934 5.04851 5.08557 5.09289 5.10421 5.11018 5.14008 5.21708 5.44327 5.45325 5.47325 5.50683 7.16655 7.21621 7.92697 7.94536 7.97639 8.00147 13.93684 13.97011 13.99009 13.99098 13.99890 14.01756 17.34743 17.35232 17.37090 17.37936 17.38846 17.40449 17.41400 17.46234 17.49943 17.50712 17.51343 17.53851 23.78217 23.84967 23.85951 23.86276 23.86724 23.97480 23.97957 23.98386 23.99192 49.89195 49.89353 49.90175 49.90528 163.29609 163.36016 189.11498 189.13877 189.17457 189.20004 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 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.783170 0.824069 0.027891 -0.002947 -0.917691 -1.137401 -0.075960 0.026150 0.058173 0.076996 -1.022696 -0.147750 -0.217729 -0.286242 -0.139250 -0.527938 -0.526200 -0.490704 -0.556555 0.290105 0.290261 0.190956 0.199461 0.211477 0.184567 0.213711 0.206622 0.200465 0.200596 0.180215 0.169038 0.170970 0.176220 0.168104 0.177735 0.164674 0.172162 0.163538 0.179558 0.169857 0.172320 -0.00000 1.6009 3.6979 2.8296 4.9238 -133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030 17.4183 7.2257 -24.6440 -5.5844 -20.7678 2.9030 -13.2995 57.8158 -0.0053 27.2173 9.1740 29.4781 5.5962 19.4953 6.1755 30.4954 -7446.8852 -2144.7692 -1767.7730 -257.6442 -425.7377 -8.1812 12.2046 -118.4660 6.3161 -1771.0037 -1795.2484 -662.7120 53.2498 -9.9481 -8.0968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ALCAMI 2024-09-19T00:00:00.000 0 Electronicspectrum Ethion CONF164 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.1196029 RMSD=4.578e-09 PG=C01 [X(C9H22O4P2S4)] 0 -1.2157373031 1.1227413807 0.9686824613 0 1.0341681987 -1.0846032889 1.106712915 0 -3.0736586088 -1.7693840329 1.4335876305 0 2.7551681391 1.9349437762 0.9428163178 0 -2.5561372097 -0.3540164754 0.1959360572 0 2.3287563684 0.2427356935 0.0630410677 0 -3.7106585086 0.5893461146 -0.4109721622 0 -1.8896439324 -0.9529530809 -1.13555277 0 3.5690306107 -0.7369627407 -0.2629869093 0 1.6198124338 0.33398657 -1.372303289 0 -0.0772509721 0.0916228649 1.9725885918 0 -4.9436093467 0.9807194943 0.2876251342 0 -1.5098505194 -0.12481873 -2.2928895394 0 4.6147875246 -1.0248253799 0.726644407 0 1.9571162446 1.3375695486 -2.3907428526 0 -4.7100611763 2.1071266989 1.2693336904 0 -0.7465195355 -1.0119148161 -3.2456827206 0 5.4976981029 -2.1013957604 0.1431244727 0 3.2585104724 1.0128090712 -3.0904729797 0 0.5187307973 0.805168694 2.5409744294 0 -0.6523671045 -0.5229697508 2.665080665 0 -5.6047489004 1.2839572567 -0.5227988053 0 -5.3589764126 0.0946531879 0.7710329466 0 -2.4270836712 0.2633792664 -2.7379036245 0 -0.8978068727 0.7044102175 -1.9357152765 0 5.1653646867 -0.1009938298 0.9127421533 0 4.1385493942 -1.3515028622 1.6542737288 0 1.1109440252 1.2972824289 -3.0742888728 0 1.978778782 2.3187606463 -1.9126423994 0 -4.0899322892 1.7872908997 2.1089690158 0 -4.2327993518 2.9584336889 0.7783673664 0 -5.677361048 2.4324975751 1.6628566077 0 0.1606370534 -1.3958755806 -2.7760087817 0 -1.3644664198 -1.8501798243 -3.5759705213 0 -0.4605604009 -0.4267206687 -4.1238004439 0 5.9511391537 -1.7659440818 -0.7925789448 0 6.2972879024 -2.3312973532 0.8524858697 0 4.926843567 -3.0137805209 -0.0441620692 0 4.109473818 1.084717103 -2.4097445594 0 3.2287040234 0.0066919916 -3.5148378521 0 3.4088897201 1.7282954094 -3.9039583754 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2157,1.1227,.9687;1.0342,-1.0846,1.1067;-3.0737,-1.7694,1.4336;2.7552,1.9349,.9428;-2.5561,-.354,.1959;2.3288,.2427,.063;-3.7107,.5893,-.411;-1.8896,-.953,-1.1356;3.569,-.737,-.263;1.6198,.334,-1.3723;-.0773,.0916,1.9726;-4.9436,.9807,.2876;-1.5099,-.1248,-2.2929;4.6148,-1.0248,.7266;1.9571,1.3376,-2.3907;-4.7101,2.1071,1.2693;-.7465,-1.0119,-3.2457;5.4977,-2.1014,.1431;3.2585,1.0128,-3.0905;.5187,.8052,2.541;-.6524,-.523,2.6651;-5.6047,1.284,-.5228;-5.359,.0947,.771;-2.4271,.2634,-2.7379;-.8978,.7044,-1.9357;5.1654,-.101,.9127;4.1385,-1.3515,1.6543;1.1109,1.2973,-3.0743;1.9788,2.3188,-1.9126;-4.0899,1.7873,2.109;-4.2328,2.9584,.7784;-5.6774,2.4325,1.6629;.1606,-1.3959,-2.776;-1.3645,-1.8502,-3.576;-.4606,-.4267,-4.1238;5.9511,-1.7659,-.7926;6.2973,-2.3313,.8525;4.9268,-3.0138,-.0442;4.1095,1.0847,-2.4097;3.2287,.0067,-3.5148;3.4089,1.7283,-3.904; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Ethion CONF164 water 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 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1101 A 987 A 987 1428 1101 101 101 2694.8524081998 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0540974632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.154916 0.000000 3.468775 4.177321 0.000000 4.053200 3.479421 6.923736 0.000000 2.138837 3.775389 1.950096 5.831564 0.000000 3.762716 2.127684 5.925632 1.954328 4.923003 0.000000 2.900446 5.255364 3.061336 6.741683 1.609717 6.067896 0.000000 3.031578 3.686972 2.944305 5.850970 1.604930 4.545459 2.493952 0.000000 5.279158 2.902147 6.933223 3.042272 6.154262 1.613810 7.401005 5.532192 0.000000 3.760677 2.915630 5.858828 3.035107 4.513455 1.603478 5.422480 3.745470 2.485350 0.000000 1.834989 1.835348 3.568239 3.532826 3.082201 3.075399 4.373870 3.746525 4.356572 3.758599 0.000000 3.792234 6.377326 3.517530 7.785306 2.736777 7.313164 1.470163 3.884743 8.701646 6.800892 5.225996 0.000000 3.504392 4.353219 4.363109 5.736096 2.709520 4.518895 2.982482 1.472915 5.503659 3.294354 4.504830 4.435310 0.000000 6.218171 3.601230 7.756696 3.502163 7.221759 2.696854 8.556446 6.766134 1.468279 3.901516 4.981371 9.776395 6.887582 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362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.447,-.6917,1.1372;.8895,-1.3931,-.8633;-3.1879,-1.4309,-1.7706;2.456,-.9164,2.2068;-2.6188,-.0391,-.5288;2.2146,-.2801,.3748;-3.7515,.8175,.2292;-1.7854,1.1104,-1.277;3.5323,-.2339,-.5557;1.6565,1.2125,.1967;-.3674,-1.9508,.3523;-5.07,.3109,.637;-1.3304,2.3431,-.6113;4.4821,-1.352,-.6164;2.0454,2.3406,1.0536;-5.0008,-.497,1.9136;-.4254,3.0654,-1.579;5.4771,-1.0341,-1.7063;3.4284,2.8523,.716;.127,-2.4528,1.1836;-.9787,-2.6741,-.1873;-5.6574,1.2186,.7667;-5.4864,-.2653,-.1912;-2.2151,2.9297,-.3596;-.804,2.0654,.3028;4.9604,-1.4406,.3606;3.929,-2.27,-.8294;1.279,3.0867,.8513;1.9647,2.0247,2.0955;-4.4563,-1.4321,1.7692;-4.5203,.0752,2.7106;-6.0199,-.7396,2.228;.4465,2.4562,-1.8234;-.96,3.3157,-2.4983;-.0801,3.994,-1.1166;6.008,-.1046,-1.4874;6.2088,-1.844,-1.7696;4.9782,-.9406,-2.6736;4.1981,2.1136,.9493;3.4966,3.1122,-.3428;3.6254,3.7511,1.3074; 0.3801620 0.1324127 0.1254689 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 NBasis= 987 RedAO= T EigKep= 4.99D-06 NBF= 987 NBsUse= 987 1.00D-06 EigRej= -1.00D+00 NBFU= 987 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= 1061 1059 1059 1059 1061 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.12536459334 -2933.23805580844 -0.112691215098 -2933.23189060232 0.006165206121 -2933.24245653170 -0.010565929381 -2933.24262124699 -0.000164715287 -2933.24262738663 -0.000006139646 -2933.24262799635 -0.000000609719 -2933.24262809453 -0.000000098179 -2933.24262810216 -0.000000007631 -2933.24262810244 -0.000000000282 -2933.24262810244 0.000000000003 -2933.24262810 11 2.926606762503e+03 -1.233951969850e+04 3.784860268788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413134094 LenY= 1411920792 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. 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0.36250 0.36615 0.36860 0.37333 0.37583 0.37687 0.38163 0.38436 0.39006 0.39400 0.40046 0.40110 0.40766 0.41025 0.41275 0.41715 0.42590 0.42731 0.43148 0.43639 0.44293 0.44719 0.45110 0.45342 0.45919 0.46677 0.46737 0.47296 0.47720 0.47802 0.48363 0.48796 0.48949 0.49498 0.49668 0.50352 0.50875 0.51080 0.51411 0.51642 0.52261 0.52601 0.53020 0.53178 0.53739 0.53900 0.54778 0.54983 0.55285 0.55918 0.56475 0.56953 0.57260 0.57716 0.57779 0.58185 0.58352 0.58962 0.59565 0.59687 0.60191 0.60314 0.60638 0.61171 0.61649 0.61800 0.62685 0.62828 0.63090 0.63557 0.63855 0.64657 0.65094 0.65314 0.65886 0.66501 0.66617 0.67365 0.67702 0.67957 0.68443 0.68865 0.69174 0.69897 0.69970 0.70133 0.70417 0.70930 0.71080 0.71704 0.72183 0.72499 0.73056 0.73319 0.74287 0.74424 0.74956 0.75659 0.76253 0.76799 0.77548 0.78273 0.78415 0.78659 0.79817 0.80459 0.81141 0.81676 0.82168 0.82522 0.83115 0.83572 0.84969 0.85141 0.85401 0.85823 0.86827 0.87175 0.87614 0.88415 0.88874 0.89507 0.89574 0.90814 0.91492 0.92081 0.92406 0.93022 0.93567 0.93884 0.94484 0.94984 0.95572 0.96476 0.96604 0.97628 0.98046 0.98306 0.98631 0.99182 1.00491 1.00684 1.01061 1.01394 1.02109 1.02517 1.03065 1.03361 1.04228 1.04446 1.04920 1.05951 1.05979 1.06434 1.07198 1.07290 1.07873 1.08038 1.08730 1.09713 1.09924 1.10321 1.10756 1.10834 1.11174 1.11542 1.11930 1.12316 1.12810 1.13551 1.13724 1.14450 1.14627 1.14992 1.15003 1.15262 1.15845 1.15907 1.16182 1.16751 1.17068 1.17115 1.18004 1.18138 1.19871 1.19934 1.20255 1.20351 1.20954 1.21099 1.21621 1.21891 1.22229 1.22773 1.23300 1.23518 1.23735 1.24017 1.24900 1.25420 1.25988 1.26125 1.26908 1.27051 1.27324 1.27580 1.28133 1.28666 1.28967 1.29386 1.30021 1.30186 1.30628 1.31322 1.31914 1.32166 1.32758 1.33063 1.33226 1.33548 1.34968 1.35297 1.35429 1.36027 1.36360 1.36833 1.36982 1.37579 1.37875 1.38497 1.38732 1.39430 1.39846 1.40956 1.41679 1.41760 1.42084 1.43144 1.43423 1.44237 1.44578 1.45752 1.46227 1.47003 1.47477 1.47576 1.48640 1.48964 1.49448 1.50016 1.51031 1.51170 1.52151 1.52560 1.52807 1.53543 1.54272 1.54542 1.55219 1.55679 1.56281 1.57038 1.57316 1.58959 1.59948 1.60413 1.61243 1.62608 1.64165 1.64533 1.65072 1.66385 1.67391 1.67886 1.68105 1.69495 1.69747 1.70451 1.70836 1.71597 1.72373 1.73033 1.73920 1.74192 1.75441 1.75637 1.76316 1.77038 1.78003 1.78271 1.78698 1.79052 1.81040 1.81685 1.82415 1.83364 1.83784 1.84420 1.85051 1.85567 1.87021 1.88170 1.88436 1.90281 1.90405 1.90604 1.91427 1.92481 1.92812 1.93812 1.94137 1.95266 1.96106 1.97201 1.98678 1.99123 2.00061 2.00898 2.01130 2.01536 2.02843 2.03171 2.03437 2.05149 2.05328 2.06814 2.07121 2.07860 2.08837 2.09261 2.10293 2.10636 2.11215 2.12465 2.12860 2.13649 2.14199 2.15720 2.16120 2.16891 2.17708 2.18056 2.19968 2.20446 2.20908 2.21731 2.22076 2.22690 2.23225 2.23716 2.24244 2.24883 2.26114 2.26306 2.26938 2.27945 2.28147 2.30018 2.30703 2.31357 2.31904 2.32667 2.33437 2.34375 2.36118 2.36443 2.37370 2.39462 2.40770 2.44098 2.45078 2.45566 2.48249 2.48626 2.49605 2.50759 2.51767 2.54119 2.54660 2.56892 2.58701 2.65787 2.67956 2.68139 2.68701 2.71784 2.73024 2.75135 2.76790 2.77000 2.79054 2.80544 2.84720 2.86028 2.86965 2.89054 2.89617 2.90297 2.90911 2.91682 2.92950 2.93996 2.94343 2.94919 2.95507 2.96265 2.97525 2.98385 2.99346 3.01285 3.02044 3.02657 3.05043 3.05614 3.06745 3.07294 3.09063 3.09506 3.10515 3.11191 3.11656 3.11806 3.12721 3.13055 3.15007 3.16318 3.17702 3.18639 3.20039 3.21279 3.21436 3.22589 3.22979 3.23692 3.24476 3.24909 3.25317 3.26384 3.26666 3.27363 3.29115 3.29653 3.30745 3.30969 3.32212 3.33024 3.34535 3.34887 3.35365 3.36400 3.37234 3.37646 3.39064 3.39325 3.41258 3.43085 3.43606 3.44679 3.46368 3.52009 3.55255 3.56169 3.56826 3.58733 3.59177 3.60147 3.60680 3.61383 3.63121 3.64766 3.65715 3.66433 3.66750 3.68199 3.68972 3.69835 3.72544 3.73129 3.75959 3.76691 3.79953 3.81625 3.83530 3.83771 3.84958 3.85347 3.86355 3.86895 3.87607 3.88084 3.88630 3.90139 3.92808 3.93773 3.95159 3.95942 3.98328 4.08121 4.09075 4.10089 4.12366 4.13556 4.15547 4.16280 4.17649 4.20082 4.22865 4.23915 4.24589 4.25912 4.26965 4.27743 4.29004 4.30154 4.30297 4.30685 4.31068 4.31936 4.32291 4.32473 4.33515 4.33685 4.34558 4.34946 4.35531 4.37040 4.37283 4.37759 4.38822 4.39445 4.40185 4.40327 4.41111 4.41503 4.42883 4.43094 4.45597 4.45834 4.47989 4.49756 4.50374 4.51840 4.52306 4.52823 4.53365 4.54795 4.55614 4.57028 4.57445 4.59073 4.60387 4.61239 4.62170 4.62828 4.64008 4.64922 4.65574 4.66057 4.67034 4.68702 4.69134 4.70617 4.71616 4.71818 4.72281 4.73180 4.73786 4.74116 4.75821 4.76042 4.78999 4.80377 4.80472 4.81869 4.84114 4.84615 4.87277 4.87881 4.88506 4.88772 4.90815 4.98305 5.00903 5.11865 5.12469 5.13148 5.14306 5.16901 5.18517 5.18792 5.19831 5.21057 5.21777 5.22858 5.24690 5.26708 5.29250 5.30030 5.31662 5.32534 5.33138 5.35802 5.38064 5.40606 5.42876 5.44172 5.44907 5.47215 5.47400 5.50525 5.51874 5.52893 5.53630 5.54295 5.56600 5.58062 5.58492 5.59460 5.61145 5.62072 5.65306 5.66972 5.68640 5.69835 5.71608 5.75047 5.75491 5.76270 5.76779 5.78055 5.79464 5.80512 5.81766 5.81866 5.82799 5.84763 5.87703 5.88498 5.90325 5.93105 5.93914 5.97225 5.98487 6.24644 6.28244 6.32036 6.33388 6.38173 6.39951 7.15572 7.17933 7.20246 7.20289 7.21075 7.21294 7.21819 7.22455 7.23299 7.23997 7.40187 7.40533 7.42816 7.43019 7.44416 7.45161 7.46192 7.47144 7.48264 7.58998 7.71669 7.72747 7.75216 7.76594 7.79782 7.88308 7.88343 7.89635 7.90050 7.95222 7.97135 7.97269 7.98175 8.05877 8.06755 8.14915 8.17632 8.21869 8.22119 8.22915 8.23928 8.24370 8.24822 8.25584 8.26516 8.27947 8.30839 8.37598 8.38484 8.39947 8.40444 14.21058 14.24883 14.27022 14.28154 14.29792 14.31253 14.38872 14.39987 14.40172 14.41770 14.42781 14.44497 14.46186 14.47846 14.48004 14.48748 14.52745 14.54199 14.70992 14.71848 14.78176 14.79500 14.88911 14.89700 14.90874 14.91744 17.46471 17.47550 17.49456 17.50372 17.52380 17.57990 17.73360 17.75184 17.80749 17.83449 17.90572 17.91603 24.00437 24.23029 24.23077 24.24303 24.25861 24.50548 24.51025 24.51580 24.52868 50.16778 50.17461 50.18104 50.18852 164.10679 164.11342 189.30436 189.36769 189.38358 189.42785 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 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.169973 -0.222673 -0.609097 -0.720227 0.830045 0.703999 -0.517222 -0.487417 -0.460332 -0.258234 -0.298925 0.144737 0.053496 0.057375 0.019496 -0.520397 -0.566304 -0.498105 -0.534120 0.243206 0.244510 0.169123 0.189650 0.186239 0.211691 0.190056 0.191218 0.203592 0.186048 0.185500 0.166039 0.169018 0.187217 0.158797 0.171438 0.160288 0.162685 0.159126 0.185435 0.168940 0.164061 -0.00000 1.6086 3.9509 2.5270 4.9581 -134.2528 -143.5465 -174.4359 -5.7353 -20.9591 2.7487 16.4923 7.1985 -23.6908 -5.7353 -20.9591 2.7487 -10.3699 56.6235 -1.1683 25.1054 12.4494 27.6767 4.9655 19.4240 5.4597 29.7589 -7466.0644 -2146.0314 -1761.5784 -256.2575 -418.3189 -10.9001 10.8593 -114.6020 6.4066 -1767.3357 -1789.3345 -662.0980 51.6611 -10.3940 -9.1639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Ethion CONF164 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.2426281 RMSD=4.677e-09 Dipole=0.548346,1.1937591,-1.4419946 Quadrupole=10.7133302,-14.611464,3.8981338,-17.9822419,0.7363584,-3.7619157 PG=C01 [X(C9H22O4P2S4)] 0 -1.2157373031 1.1227413807 0.9686824613 0 1.0341681987 -1.0846032889 1.106712915 0 -3.0736586088 -1.7693840329 1.4335876305 0 2.7551681391 1.9349437762 0.9428163178 0 -2.5561372097 -0.3540164754 0.1959360572 0 2.3287563684 0.2427356935 0.0630410677 0 -3.7106585086 0.5893461146 -0.4109721622 0 -1.8896439324 -0.9529530809 -1.13555277 0 3.5690306107 -0.7369627407 -0.2629869093 0 1.6198124338 0.33398657 -1.372303289 0 -0.0772509721 0.0916228649 1.9725885918 0 -4.9436093467 0.9807194943 0.2876251342 0 -1.5098505194 -0.12481873 -2.2928895394 0 4.6147875246 -1.0248253799 0.726644407 0 1.9571162446 1.3375695486 -2.3907428526 0 -4.7100611763 2.1071266989 1.2693336904 0 -0.7465195355 -1.0119148161 -3.2456827206 0 5.4976981029 -2.1013957604 0.1431244727 0 3.2585104724 1.0128090712 -3.0904729797 0 0.5187307973 0.805168694 2.5409744294 0 -0.6523671045 -0.5229697508 2.665080665 0 -5.6047489004 1.2839572567 -0.5227988053 0 -5.3589764126 0.0946531879 0.7710329466 0 -2.4270836712 0.2633792664 -2.7379036245 0 -0.8978068727 0.7044102175 -1.9357152765 0 5.1653646867 -0.1009938298 0.9127421533 0 4.1385493942 -1.3515028622 1.6542737288 0 1.1109440252 1.2972824289 -3.0742888728 0 1.978778782 2.3187606463 -1.9126423994 0 -4.0899322892 1.7872908997 2.1089690158 0 -4.2327993518 2.9584336889 0.7783673664 0 -5.677361048 2.4324975751 1.6628566077 0 0.1606370534 -1.3958755806 -2.7760087817 0 -1.3644664198 -1.8501798243 -3.5759705213 0 -0.4605604009 -0.4267206687 -4.1238004439 0 5.9511391537 -1.7659440818 -0.7925789448 0 6.2972879024 -2.3312973532 0.8524858697 0 4.926843567 -3.0137805209 -0.0441620692 0 4.109473818 1.084717103 -2.4097445594 0 3.2287040234 0.0066919916 -3.5148378521 0 3.4088897201 1.7282954094 -3.9039583754