Gaussian 16 GINC-CIBELES15 ALCAMI Optimization Ethion CONF161 gas 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 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:-.501,-1.2839,.7793;.3817,1.6449,.6036;-3.5104,.1199,1.5014;3.313,-.0229,1.1383;-2.4609,-.7851,.1807;2.2451,1.01,-.0851;-2.3599,.0102,-1.1898;-2.9296,-2.2393,-.3084;1.8634,.3105,-1.4713;2.8821,2.3916,-.5907;-.0523,.2326,1.6562;-1.5894,-.4313,-2.3165;-3.3965,-3.2128,.6382;2.8298,-.4864,-2.1759;3.8399,3.126,.1834;-1.2328,.7764,-3.1472;-4.9034,-3.3032,.6082;2.5487,-1.9573,-1.9817;3.2296,3.8124,1.3837;-.8915,.5594,2.2722;.7921,-.0156,2.2991;-.6809,-.9352,-1.9775;-2.1847,-1.1475,-2.8868;-2.9348,-4.1581,.3513;-3.0467,-2.9678,1.6449;2.7449,-.1976,-3.2239;3.8449,-.2469,-1.8488;4.6448,2.4555,.4935;4.2552,3.8548,-.5119;-.6649,.4602,-4.0227;-2.1227,1.3006,-3.4941;-.6169,1.4694,-2.5769;-5.236,-4.0953,1.2799;-5.3562,-2.3685,.9358;-5.2668,-3.536,-.3922;1.5373,-2.2133,-2.2966;3.2462,-2.5471,-2.5772;2.6667,-2.2421,-.9373;2.3988,4.4577,1.1005;2.8731,3.0921,2.1193;3.9877,4.4298,1.8663; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490539/Gau-1889884.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490539/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Ethion CONF161 gas 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 2.1091 1.8083 2.0856 1.814 1.9143 1.9247 1.5878 1.6043 1.5988 1.6031 1.4346 1.4358 1.4372 1.4339 1.0911 1.0899 1.5086 1.0928 1.0921 1.5099 1.0904 1.0935 1.51 1.0904 1.093 1.5114 1.0925 1.0895 1.0904 1.0895 1.0885 1.0905 1.0891 1.0895 1.0898 1.0904 1.0889 1.0894 1.0895 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.7808 99.6943 115.1754 107.7187 98.2613 113.1771 118.6005 102.0915 116.6919 101.8981 101.3496 116.6672 116.2626 101.4491 123.9121 120.5675 120.4688 122.4515 115.5237 109.5177 106.6932 106.1668 109.5238 109.3345 108.2445 110.1695 108.6135 110.0852 111.4908 108.2267 110.6094 106.059 110.5481 111.4325 110.5422 107.5218 110.605 105.7833 110.8698 111.5361 110.3546 107.5707 113.0507 109.3312 104.6382 110.5376 110.9132 108.1118 109.4572 111.5558 110.7887 108.0121 108.0961 108.8272 109.6159 110.9505 111.3401 108.1362 107.9741 108.7211 111.3725 109.7303 110.9752 107.9831 108.435 108.2408 111.7487 111.6022 109.1394 108.5154 108.0518 107.6368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -41.5695 85.7833 -168.6357 -77.0244 42.7515 160.982 -34.0659 94.1992 -161.371 -72.58 165.8262 47.8868 48.9887 177.4926 -53.8797 82.0136 -42.65 -167.7669 -168.6716 -40.3907 86.9768 100.9424 -26.6419 -154.2719 -155.4066 -34.9886 83.3913 102.3894 -136.6469 -20.3844 102.938 -136.1438 -19.8163 -72.7992 50.7956 166.3983 -178.7297 -59.2466 62.1606 60.7998 -179.7171 -58.3099 -59.3248 60.1582 -178.4346 175.9882 -64.6514 56.5848 58.2702 177.6306 -61.1332 -61.2345 58.126 179.3621 56.5569 176.0665 -64.3543 -60.8801 58.6294 178.2087 179.6107 -60.8798 58.6995 -54.9005 66.8143 -174.3461 -177.8282 -56.1134 62.7262 62.2682 -176.0169 -57.1773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2731.4292918053 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= 8.29D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00362 0.00570 0.00587 0.00614 0.00636 0.00729 0.00851 0.01107 0.01226 0.01403 0.01872 0.02372 0.02764 0.03684 0.05053 0.05216 0.05273 0.05399 0.05481 0.05675 0.05697 0.05707 0.05769 0.05791 0.05795 0.05876 0.05887 0.05893 0.05926 0.06013 0.06188 0.07253 0.09029 0.11419 0.11533 0.11565 0.11827 0.12230 0.12343 0.12650 0.13603 0.13717 0.13778 0.13938 0.13974 0.14040 0.14875 0.15379 0.15594 0.15928 0.15992 0.15998 0.15999 0.16002 0.16006 0.16012 0.16022 0.16051 0.16076 0.16225 0.17108 0.20321 0.20892 0.21407 0.21479 0.21996 0.22248 0.22545 0.22876 0.23572 0.24099 0.24998 0.25288 0.25330 0.26049 0.26313 0.28676 0.31019 0.31298 0.31366 0.31610 0.32069 0.34107 0.34395 0.34480 0.34482 0.34554 0.34718 0.34749 0.34758 0.34768 0.34769 0.34813 0.34827 0.34852 0.34862 0.34878 0.34889 0.34893 0.34922 0.34936 0.34976 0.35154 0.35248 0.36344 0.37710 0.40197 0.40482 0.41535 0.43981 0.46054 0.49904 0.50727 0.51413 0.53727 0.75294 -2.07586209e-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 4.05634 3.46349 4.00611 3.47575 3.66235 3.68449 3.02122 3.05726 3.04341 3.05767 2.75507 2.75410 2.75776 2.75173 2.06048 2.05902 2.85826 2.06223 2.06505 2.86407 2.06193 2.06586 2.86408 2.06232 2.06501 2.86771 2.06520 2.06042 2.06790 2.06326 2.06052 2.06756 2.06208 2.06392 2.06332 2.06724 2.06175 2.06367 2.06229 2.06708 1.74918 1.75749 2.01914 1.87765 1.72631 1.97427 2.06620 1.76755 2.04795 1.77283 1.78825 2.03626 2.02330 1.74968 2.16219 2.12958 2.10156 2.16266 2.05281 1.90754 1.84289 1.82757 1.90808 1.92468 1.87273 1.89640 1.88094 1.93433 1.96435 1.91279 1.91616 1.83730 1.91099 1.95630 1.94431 1.89545 1.91372 1.83645 1.91491 1.95882 1.94318 1.89356 1.96022 1.89458 1.80878 1.94708 1.94627 1.90100 1.90953 1.93502 1.91983 1.89391 1.89557 1.90937 1.91554 1.92653 1.92912 1.89730 1.89446 1.90026 1.93377 1.91651 1.92466 1.89073 1.89787 1.89959 1.93390 1.94194 1.90676 1.89485 1.89533 1.88997 -0.73056 1.49558 -2.95663 -1.20851 0.87074 2.94089 -0.58740 1.65425 -2.82477 -1.22329 2.93884 0.87676 0.88137 3.13331 -0.92030 1.43383 -0.75993 -2.92843 3.14097 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2.06756 2.06208 2.06392 2.06332 2.06724 2.06175 2.06367 2.06229 2.06708 1.74916 1.75747 2.01914 1.87765 1.72631 1.97426 2.06620 1.76756 2.04794 1.77282 1.78827 2.03625 2.02330 1.74968 2.16220 2.12957 2.10156 2.16266 2.05279 1.90753 1.84289 1.82758 1.90808 1.92469 1.87273 1.89641 1.88093 1.93432 1.96435 1.91279 1.91615 1.83731 1.91100 1.95630 1.94431 1.89545 1.91371 1.83646 1.91491 1.95883 1.94317 1.89356 1.96027 1.89459 1.80876 1.94707 1.94625 1.90099 1.90953 1.93502 1.91983 1.89391 1.89556 1.90936 1.91554 1.92653 1.92912 1.89731 1.89446 1.90026 1.93377 1.91652 1.92465 1.89073 1.89787 1.89960 1.93390 1.94195 1.90676 1.89485 1.89532 1.88997 -0.73064 1.49549 -2.95671 -1.20855 0.87070 2.94086 -0.58743 1.65420 -2.82481 -1.22330 2.93884 0.87673 0.88145 3.13338 -0.92023 1.43370 -0.76005 -2.92855 3.14102 -0.89309 1.30632 1.67752 -0.57532 -2.78346 -2.86783 -0.77548 1.29586 1.81667 -2.35767 -0.32302 1.89527 -2.27785 -0.24397 -1.36062 0.80061 2.81957 -3.10017 -1.01199 1.10216 1.11503 -3.07998 -0.96584 -1.03392 1.05426 -3.11478 3.08274 -1.10955 0.99374 1.04734 3.13824 -1.04165 -1.08061 1.01029 3.11359 1.03094 3.11886 -1.07116 -1.00338 1.08454 -3.10547 -3.12987 -1.04195 1.05121 -0.95155 1.15836 -3.03901 -3.08325 -0.97334 1.11248 1.07001 -3.10326 -1.01744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000841 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.252941e-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 2.1465 1.8328 2.1199 1.8393 1.938 1.9497 1.5988 1.6178 1.6105 1.618 1.4579 1.4574 1.4593 1.4562 1.0904 1.0896 1.5125 1.0913 1.0928 1.5156 1.0911 1.0932 1.5156 1.0913 1.0928 1.5175 1.0929 1.0903 1.0943 1.0918 1.0904 1.0941 1.0912 1.0922 1.0919 1.0939 1.091 1.092 1.0913 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 41 100.2207 100.6968 115.6881 107.5816 98.9101 113.1171 118.3846 101.2731 117.3388 101.5755 102.4592 116.6689 115.9268 100.2491 123.8841 122.0159 120.4105 123.9111 117.6174 109.2937 105.5897 104.7123 109.325 110.276 107.2995 108.6557 107.7697 110.8288 112.5489 109.5948 109.788 105.2693 109.4918 112.0876 111.4009 108.6012 109.648 105.221 109.7162 112.2324 111.3358 108.4931 112.3121 108.5514 103.6355 111.5593 111.5132 108.9192 109.4081 110.8686 109.998 108.5129 108.6081 109.3986 109.7524 110.3819 110.5305 108.7076 108.5443 108.877 110.7969 109.8077 110.2747 108.3309 108.7399 108.8387 110.8042 111.2652 109.2492 108.5668 108.5942 108.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -41.8579 85.6907 -169.4026 -69.2424 49.8898 168.5008 -33.6557 94.7813 -161.8476 -70.0891 168.3832 50.2345 50.4988 179.5252 -52.7295 82.1522 -43.5406 -167.7868 179.9641 -51.172 74.8448 96.1196 -32.9583 -159.475 -164.3142 -44.4313 74.2476 104.0813 -135.0907 -18.5148 108.5848 -130.5177 -13.9855 -77.9656 45.8617 161.541 -177.6245 -57.9814 63.1503 63.8889 -176.468 -55.3362 -59.237 60.4061 -178.4622 176.6282 -63.5725 56.9377 60.0093 179.8086 -59.6811 -61.9136 57.8857 178.396 59.0715 178.7 -61.3706 -57.4863 62.1423 -177.9283 -179.3255 -59.6969 60.2325 -54.5242 66.3647 -174.1267 -176.6592 -55.7703 63.7383 61.3034 -177.8077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0546105373 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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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:-1.1332,-.2934,-1.372;1.055,-1.4256,.5767;-3.0899,-2.0955,.8402;2.8909,-.107,-2.0659;-2.5216,-.3344,.2646;2.424,.0072,-.1763;-1.8993,.5424,1.4478;-3.6361,.6783,-.3269;1.7555,1.3854,.3211;3.657,-.107,.8652;-.0242,-1.6715,-.8922;-1.389,1.897,1.2741;-4.6588,.2379,-1.2673;2.3859,2.6652,.014;4.8441,-.9178,.633;-.5524,2.2221,2.4915;-5.9875,.098,-.5518;1.5644,3.4017,-1.0252;4.5939,-2.3924,.8895;-.6242,-2.5495,-.6512;.5959,-1.8664,-1.7667;-.7829,1.928,.3671;-2.2469,2.565,1.1646;-4.6882,1.0069,-2.0407;-4.351,-.7058,-1.7253;2.4255,3.2005,.9642;3.4087,2.4986,-.3329;5.1916,-.741,-.3879;5.5751,-.509,1.3311;-.1856,3.2503,2.4165;-1.1431,2.1305,3.4051;.3045,1.55,2.5453;-6.7671,-.1744,-1.2696;-5.928,-.6792,.2119;-6.2674,1.0404,-.0759;.5481,3.5739,-.665;2.0221,4.3716,-1.2404;1.5156,2.8225,-1.9485;4.1915,-2.5488,1.8926;3.8909,-2.8065,.1647;5.5376,-2.9387,.8031; 0.3882678 0.1360811 0.1249729 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= 599 599 599 599 599 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= 8.24D-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= 600 600 600 600 600 MxSgAt= 41 MxSgA2= 41. 1 6.57729099e-01 1.21554781e+00 -1.98523526e-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 0.006233396 -0.011430303 0.002195106 -0.006544330 0.012085699 0.000973406 -0.009387417 0.007040327 0.008449981 0.009544395 -0.008316666 0.008515034 0.002483286 0.000732544 0.000119236 -0.004358810 0.001308302 -0.000970953 -0.004205509 0.005031788 -0.000436109 -0.000769834 -0.000378014 -0.008076999 -0.006246272 0.000809455 -0.001855811 -0.000124184 0.000941776 -0.008242058 0.000131553 0.000349549 0.007500582 0.006362913 -0.003907022 -0.010364331 -0.002338511 -0.010374271 0.006765944 0.007574940 -0.004341270 -0.008399605 0.009038443 0.007397677 0.003670711 0.001014081 0.003026356 -0.001590695 -0.004011772 -0.000256349 0.000297366 -0.001035355 -0.004056229 0.000662046 -0.001166427 0.002040940 0.003916426 0.000094566 0.000463620 -0.000516644 -0.000089996 -0.000317889 -0.000299284 0.000210526 0.000530068 0.001818542 -0.001930335 -0.000777258 0.000632956 0.000804003 -0.000524277 -0.001435994 0.000926295 0.001561306 -0.000353849 -0.001135628 0.000777690 -0.000950015 -0.000185747 0.001448442 0.001183360 0.000000544 -0.001177214 -0.000430970 -0.000467737 0.000325737 -0.001597261 0.001369301 -0.001105280 -0.001855760 -0.002212455 0.000321819 0.000340553 0.000973445 0.000372634 0.001776637 -0.000475847 -0.001923672 0.001744776 0.000037649 0.001720154 0.000069143 0.000400566 -0.000075909 -0.002269057 -0.001967066 0.000768574 -0.000555309 0.001840259 -0.001020029 -0.001534593 -0.000137346 0.000464187 0.001497040 -0.001553727 0.000438267 -0.001570949 -0.000720477 -0.001294031 0.000336351 0.002024626 0.001318772 0.000841050 0.012085699 0.003913452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2933.10646615405 -2933.10646681618 -0.000000662128 -2933.10646681685 -0.000000000667 -2933.10646682349 -0.000000006647 -2933.10646682399 -0.000000000498 -2933.10646682384 0.000000000154 -2933.10646682390 -0.000000000064 -2933.10646682 7 2.927106252027e+03 -1.236559661372e+04 3.796727522375e+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) PT66745.399S 2024-09-19T11:36:33.000 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 0.852597 0.847893 0.090492 -0.012429 -1.123433 -0.956925 0.128302 -0.006693 0.168040 0.104290 -1.153177 -0.076369 -0.088927 -0.302666 -0.274879 -0.583787 -0.548656 -0.440018 -0.482692 0.260496 0.266417 0.149188 0.175237 0.166553 0.201470 0.169912 0.206488 0.187829 0.163722 0.140010 0.154800 0.192702 0.142722 0.174955 0.151776 0.141335 0.143336 0.177634 0.159724 0.191166 0.141567 -0.00000 -88.87037 -88.86518 -88.81684 -88.81040 -77.19714 -77.19118 -19.16697 -19.16500 -19.16286 -19.15889 -10.24750 -10.24625 -10.24398 -10.24226 -10.23408 -10.17526 -10.17448 -10.16991 -10.16630 -7.95697 -7.95187 -7.90470 -7.89827 -6.67942 -6.67335 -5.92059 -5.91728 -5.91535 -5.91214 -5.91065 -5.90579 -5.86902 -5.86275 -5.86149 -5.86116 -5.85499 -5.85462 -4.84162 -4.84075 -4.83977 -4.83573 -4.83481 -4.83347 -1.08854 -1.08422 -1.04763 -1.04261 -0.83657 -0.80103 -0.78963 -0.77229 -0.76846 -0.75469 -0.73308 -0.71646 -0.67008 -0.65319 -0.64788 -0.63588 -0.63380 -0.57535 -0.56594 -0.53444 -0.53006 -0.51114 -0.50013 -0.49354 -0.49100 -0.48164 -0.46921 -0.45275 -0.45067 -0.44278 -0.43860 -0.43593 -0.42258 -0.41293 -0.40769 -0.40639 -0.40181 -0.39611 -0.39437 -0.39126 -0.38651 -0.38263 -0.36579 -0.36104 -0.35033 -0.35001 -0.34548 -0.34245 -0.33362 -0.32011 -0.31581 -0.30776 -0.28062 -0.26746 -0.25786 -0.25026 -0.24907 -0.24169 -0.03711 -0.01598 -0.01020 -0.00226 0.00257 0.00416 0.00755 0.01288 0.01659 0.01899 0.02231 0.02509 0.02820 0.03276 0.03731 0.03849 0.04358 0.04499 0.05012 0.05058 0.05593 0.05693 0.06113 0.06528 0.06822 0.06936 0.07331 0.07605 0.07830 0.08185 0.08347 0.08439 0.08673 0.08958 0.09034 0.09267 0.09734 0.09881 0.10166 0.10326 0.10623 0.11065 0.11475 0.11723 0.12297 0.12531 0.12630 0.12972 0.13153 0.13484 0.13702 0.14139 0.14483 0.14938 0.15222 0.15482 0.15690 0.16010 0.16183 0.16544 0.16776 0.17220 0.17479 0.17869 0.18288 0.18348 0.18682 0.18930 0.19097 0.19413 0.19565 0.19978 0.20253 0.20333 0.21129 0.21492 0.21800 0.21982 0.22044 0.22472 0.22762 0.22815 0.23250 0.23711 0.23763 0.23898 0.24744 0.25113 0.25552 0.25979 0.26656 0.27169 0.27287 0.27447 0.27921 0.28196 0.28571 0.29312 0.29858 0.29978 0.30684 0.30787 0.31559 0.31845 0.32084 0.32425 0.32710 0.32858 0.33520 0.34023 0.34422 0.34497 0.35353 0.35752 0.36086 0.36662 0.36819 0.37382 0.37669 0.37997 0.38378 0.38580 0.39057 0.39685 0.40243 0.40727 0.41169 0.41536 0.41722 0.42263 0.42870 0.43214 0.43631 0.45177 0.45925 0.46524 0.46966 0.47756 0.48585 0.49231 0.49806 0.50294 0.51172 0.52442 0.52693 0.53541 0.54062 0.54332 0.55362 0.55779 0.56753 0.57613 0.58268 0.59048 0.59953 0.60332 0.61087 0.61736 0.62222 0.62892 0.63150 0.63630 0.64458 0.65131 0.66010 0.66301 0.66642 0.67267 0.67582 0.67650 0.68723 0.68898 0.69005 0.69360 0.69748 0.70460 0.70522 0.71426 0.72366 0.72515 0.72817 0.73472 0.74246 0.74643 0.75220 0.75378 0.76385 0.76765 0.77093 0.77819 0.79688 0.80419 0.81381 0.81702 0.82285 0.83089 0.84026 0.84637 0.85567 0.85762 0.87189 0.87628 0.88454 0.88847 0.89820 0.90275 0.90613 0.91344 0.93248 0.93767 0.94673 0.95469 0.96086 0.96681 0.97364 0.98242 0.99115 1.00274 1.00913 1.01232 1.02708 1.03282 1.05217 1.05682 1.06453 1.07450 1.08228 1.09015 1.10334 1.12474 1.13320 1.14096 1.14788 1.16494 1.18748 1.18843 1.19476 1.20594 1.22319 1.24207 1.24423 1.25147 1.26263 1.26850 1.27621 1.28425 1.29237 1.30648 1.31828 1.32197 1.33318 1.34401 1.37258 1.38540 1.42393 1.44069 1.45448 1.45731 1.46332 1.48196 1.50108 1.51711 1.52418 1.53050 1.53264 1.54137 1.54857 1.55056 1.55599 1.55962 1.56329 1.57109 1.57589 1.58450 1.58565 1.59625 1.60438 1.61786 1.62434 1.62779 1.63469 1.64504 1.64789 1.65134 1.66176 1.66611 1.67063 1.67999 1.68498 1.68877 1.69830 1.70714 1.71358 1.71658 1.73653 1.73862 1.75381 1.75731 1.76300 1.77122 1.77396 1.77738 1.78928 1.80072 1.80695 1.81316 1.81959 1.82339 1.82847 1.84219 1.84814 1.85730 1.86257 1.87864 1.88202 1.88688 1.89806 1.90922 1.92228 1.92461 1.94742 1.96410 1.96923 1.98467 1.99632 2.01250 2.02431 2.03038 2.03555 2.05168 2.05859 2.07115 2.08839 2.09421 2.10143 2.11870 2.12401 2.13710 2.16692 2.16929 2.17894 2.19417 2.22325 2.27378 2.28229 2.28939 2.30682 2.30946 2.31404 2.31614 2.35780 2.45704 2.45779 2.47099 2.47697 2.48207 2.48831 2.48946 2.49229 2.49352 2.50451 2.50909 2.52310 2.53496 2.53952 2.56853 2.57085 2.57522 2.57682 2.58483 2.59403 2.60289 2.61479 2.62043 2.62554 2.63184 2.63664 2.64073 2.65181 2.66013 2.68233 2.68663 2.70044 2.72672 2.74621 2.76684 2.77673 2.78809 2.79490 2.82639 2.83552 2.84396 2.85183 2.85708 2.86592 2.87472 2.87730 2.89550 2.90559 2.91555 2.92941 2.93453 2.96614 2.98153 2.98394 3.04007 3.04978 3.06361 3.09262 3.09686 3.10961 3.12374 3.21814 3.24019 3.25098 3.27503 3.28834 3.29160 3.31093 3.42069 3.44599 3.70569 3.79850 3.79901 3.80195 3.80524 3.80747 3.80870 3.81310 3.81841 3.82414 3.82681 3.83238 3.83583 3.96194 3.98574 3.98971 4.01161 4.21145 4.21259 4.22748 4.23646 5.05233 5.06498 5.07853 5.08841 5.09925 5.11237 5.15046 5.19665 5.45844 5.47106 5.49886 5.50192 7.16433 7.19561 7.93793 7.95269 7.98053 8.00157 13.94509 13.97163 13.97855 13.98498 14.00076 14.02307 17.35643 17.36619 17.38092 17.38724 17.39632 17.41357 17.41890 17.46613 17.50251 17.51384 17.51856 17.54470 23.78426 23.83177 23.83975 23.84596 23.86267 23.96385 23.96815 23.97259 23.98722 49.89321 49.89928 49.90552 49.91147 163.29139 163.33233 189.12735 189.14659 189.17903 189.19866 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 0.782991 0.881866 0.090213 0.034143 -1.068268 -0.982778 0.121097 -0.030402 0.169904 0.050597 -1.107560 -0.054618 -0.082598 -0.350770 -0.208291 -0.599962 -0.565970 -0.431812 -0.538265 0.266770 0.265290 0.152519 0.179112 0.168050 0.199881 0.177039 0.211203 0.186615 0.165433 0.139087 0.158276 0.194906 0.144214 0.176692 0.152289 0.138429 0.146435 0.182305 0.160261 0.180558 0.145119 -0.00000 6.75227094e-01 1.16266965e+00 -2.21317461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7163 2.9552 -0.5625 3.4634 -144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757 10.7331 2.4148 -13.1479 -7.1122 14.6060 3.9757 21.4051 45.0630 13.3863 34.2410 11.6382 -7.3384 -13.4282 9.6081 2.4754 -12.1446 -7819.5913 -2384.3867 -1511.5777 -189.5969 326.0906 9.7798 18.4313 62.8482 15.4234 -1818.9312 -1712.0715 -654.8106 -13.5717 9.7195 -25.3526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2933.1064668 9.784E-9 2.281E-6 -5.5169545,4.3138855,1.203069,13.9557402,-3.2096644,2.3525369 C01 [X(C9H22O4P2S4)] 0.9400755 -0.4395747 -0.8830322 -0.000001893 -0.000000335 -0.000000943 -0.000004014 0.000000141 0.000001299 -0.000001183 0.000000405 -0.000000210 -0.000001401 -0.000000336 0.000001191 0.000003214 -0.000000035 -0.000002539 -0.000000142 -0.000002855 -0.000008663 0.000001939 -0.000001784 0.000004564 -0.000001356 0.000002099 -0.000006734 -0.000001560 0.000002315 0.000012691 0.000000056 -0.000003004 -0.000007787 -0.000000219 0.000001603 0.000002383 -0.000000687 0.000000460 -0.000001254 0.000001126 -0.000002550 0.000003969 0.000003841 -0.000001608 -0.000005005 -0.000000871 0.000002524 0.000008210 -0.000000783 0.000000542 -0.000000604 0.000000554 0.000000288 -0.000001232 0.000001285 0.000000473 -0.000000881 0.000001394 0.000000714 0.000000162 -0.000001034 -0.000000491 -0.000000672 -0.000000334 -0.000000436 -0.000000711 0.000000433 -0.000000646 -0.000000686 -0.000000048 0.000000898 0.000000612 -0.000000103 -0.000000628 -0.000000333 -0.000000602 -0.000000544 -0.000001150 0.000001394 0.000000733 0.000000908 -0.000000578 -0.000000233 0.000001516 0.000000078 0.000001046 0.000000405 -0.000001166 0.000000137 0.000001229 0.000001398 0.000000376 0.000000098 0.000000876 0.000000005 -0.000000573 0.000000093 -0.000000295 -0.000000652 0.000000303 -0.000000482 -0.000001188 -0.000000315 -0.000000759 -0.000001022 0.000000255 -0.000000437 -0.000000796 0.000000466 0.000000414 0.000001251 -0.000000100 -0.000000420 0.000000158 0.000000417 0.000000423 0.000000129 -0.000000350 0.000000041 0.000000995 0.000000434 0.000001207 0.000000216 -0.000000817 0.000001032 0.000001648 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:-.5156,-1.3923,1.0713;.4015,1.6048,.8617;-3.5357,.2497,1.4622;3.3835,-.1659,1.1155;-2.4191,-.7996,.2757;2.2311,.954,.0113;-2.1539,-.0867,-1.1305;-2.954,-2.2501,-.2011;1.7327,.3236,-1.3843;2.8834,2.3382,-.5147;-.0193,.1571,1.9153;-1.3384,-.6627,-2.1929;-3.5794,-3.1857,.725;2.6927,-.2583,-2.3168;3.8584,3.1146,.2384;-1.015,.4499,-3.1652;-5.0798,-3.1936,.5112;2.5393,-1.766,-2.3313;3.215,3.93,1.3448;-.8391,.5024,2.5458;.8429,-.1062,2.5274;-.427,-1.0696,-1.7517;-1.9135,-1.4689,-2.6549;-3.1283,-4.1542,.5035;-3.3242,-2.9087,1.7513;2.4601,.1898,-3.2843;3.7064,.0355,-2.0334;4.6171,2.4331,.6311;4.3152,3.7551,-.5165;-.4372,.0452,-4.0017;-1.9284,.8992,-3.56;-.4191,1.2168,-2.6695;-5.5425,-3.9393,1.1647;-5.502,-2.2146,.7435;-5.3178,-3.4442,-.5248;1.5273,-2.0499,-2.6268;3.242,-2.2033,-3.0467;2.7435,-2.1764,-1.3412;2.4191,4.5633,.9472;2.7928,3.2852,2.1174;3.9717,4.5701,1.8077; Gaussian 16 GINC-CIBELES15 ALCAMI Optimization Ethion CONF161 gas 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:-.5156,-1.3923,1.0713;.4015,1.6048,.8617;-3.5357,.2497,1.4622;3.3835,-.1659,1.1155;-2.4191,-.7996,.2757;2.2311,.954,.0113;-2.1539,-.0867,-1.1305;-2.954,-2.2501,-.2011;1.7327,.3236,-1.3843;2.8834,2.3382,-.5147;-.0193,.1571,1.9153;-1.3384,-.6627,-2.1929;-3.5794,-3.1857,.725;2.6927,-.2583,-2.3168;3.8584,3.1146,.2384;-1.015,.4499,-3.1652;-5.0798,-3.1936,.5112;2.5393,-1.766,-2.3313;3.215,3.93,1.3448;-.8391,.5024,2.5458;.8429,-.1062,2.5274;-.427,-1.0696,-1.7517;-1.9135,-1.4689,-2.6549;-3.1283,-4.1542,.5035;-3.3242,-2.9087,1.7513;2.4601,.1898,-3.2843;3.7064,.0355,-2.0334;4.6171,2.4331,.6311;4.3152,3.7551,-.5165;-.4372,.0452,-4.0017;-1.9284,.8992,-3.56;-.4191,1.2168,-2.6695;-5.5425,-3.9393,1.1647;-5.502,-2.2146,.7435;-5.3178,-3.4442,-.5249;1.5273,-2.0499,-2.6268;3.242,-2.2033,-3.0467;2.7435,-2.1764,-1.3412;2.4191,4.5633,.9472;2.7928,3.2852,2.1174;3.9717,4.5701,1.8077; Optimization Ethion CONF161 gas 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 2.1465 1.8328 2.1199 1.8393 1.938 1.9497 1.5988 1.6178 1.6105 1.618 1.4579 1.4574 1.4593 1.4562 1.0904 1.0896 1.5125 1.0913 1.0928 1.5156 1.0911 1.0932 1.5156 1.0913 1.0928 1.5175 1.0929 1.0903 1.0943 1.0918 1.0904 1.0941 1.0912 1.0922 1.0919 1.0939 1.091 1.092 1.0913 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 41 100.2207 100.6968 115.6881 107.5816 98.9101 113.1171 118.3846 101.2731 117.3388 101.5755 102.4592 116.6689 115.9268 100.2491 123.8841 122.0159 120.4105 123.9111 117.6174 109.2937 105.5897 104.7123 109.325 110.276 107.2995 108.6557 107.7697 110.8288 112.5489 109.5948 109.788 105.2693 109.4918 112.0876 111.4009 108.6012 109.648 105.221 109.7162 112.2324 111.3358 108.4931 112.3121 108.5514 103.6355 111.5593 111.5132 108.9192 109.4081 110.8686 109.998 108.5129 108.6081 109.3986 109.7524 110.3819 110.5305 108.7076 108.5443 108.877 110.7969 109.8077 110.2747 108.3309 108.7399 108.8387 110.8042 111.2652 109.2492 108.5668 108.5942 108.2876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -41.8579 85.6907 -169.4026 -69.2424 49.8898 168.5008 -33.6557 94.7813 -161.8476 -70.0891 168.3832 50.2345 50.4988 179.5252 -52.7295 82.1522 -43.5406 -167.7868 179.9641 -51.172 74.8448 96.1196 -32.9583 -159.475 -164.3142 -44.4313 74.2476 104.0813 -135.0907 -18.5148 108.5848 -130.5177 -13.9855 -77.9656 45.8617 161.541 -177.6245 -57.9814 63.1503 63.8889 -176.468 -55.3362 -59.237 60.4061 -178.4622 176.6282 -63.5725 56.9377 60.0093 179.8086 -59.6811 -61.9136 57.8857 178.396 59.0715 178.7 -61.3706 -57.4863 62.1423 -177.9283 -179.3255 -59.6969 60.2325 -54.5242 66.3647 -174.1267 -176.6592 -55.7703 63.7383 61.3034 -177.8077 -58.299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00230 0.00239 0.00264 0.00273 0.00282 0.00292 0.00308 0.00368 0.00587 0.00621 0.00747 0.00838 0.00967 0.01294 0.01940 0.04359 0.04368 0.04376 0.04386 0.04444 0.04454 0.04467 0.04483 0.04577 0.04580 0.04596 0.04607 0.05556 0.05938 0.06236 0.06266 0.06479 0.06639 0.07284 0.07768 0.09498 0.09539 0.09555 0.09663 0.10657 0.11259 0.11675 0.12090 0.12189 0.12346 0.12379 0.12391 0.12449 0.12479 0.12522 0.12531 0.12551 0.12799 0.12974 0.13164 0.13368 0.13442 0.13484 0.14357 0.14671 0.14920 0.15389 0.15501 0.16498 0.16640 0.16664 0.16688 0.16922 0.17662 0.18842 0.19077 0.19709 0.21331 0.22945 0.23980 0.24522 0.25244 0.25497 0.26980 0.27338 0.27580 0.27721 0.29103 0.29419 0.30530 0.30942 0.31375 0.31464 0.33028 0.33117 0.33137 0.33272 0.33374 0.33456 0.33472 0.33548 0.33640 0.33702 0.33710 0.33725 0.33832 0.34036 0.34214 0.34302 0.34385 0.34476 0.34544 0.34630 0.34763 0.34843 0.35980 0.36972 0.37274 0.38281 0.40177 0.41349 0.51680 Angle between quadratic step and forces= 71.78 degrees. 1 2 0.00047037 0.00000007 0.00000004 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 4.05634 3.46349 4.00611 3.47575 3.66235 3.68449 3.02122 3.05726 3.04341 3.05767 2.75507 2.75410 2.75776 2.75173 2.06048 2.05902 2.85826 2.06223 2.06505 2.86407 2.06193 2.06586 2.86408 2.06232 2.06501 2.86771 2.06520 2.06042 2.06790 2.06326 2.06052 2.06756 2.06208 2.06392 2.06332 2.06724 2.06175 2.06367 2.06229 2.06708 1.74918 1.75749 2.01914 1.87765 1.72631 1.97427 2.06620 1.76755 2.04795 1.77283 1.78825 2.03626 2.02330 1.74968 2.16219 2.12958 2.10156 2.16266 2.05281 1.90754 1.84289 1.82757 1.90808 1.92468 1.87273 1.89640 1.88094 1.93433 1.96435 1.91279 1.91616 1.83730 1.91099 1.95630 1.94431 1.89545 1.91372 1.83645 1.91491 1.95882 1.94318 1.89356 1.96022 1.89458 1.80878 1.94708 1.94627 1.90100 1.90953 1.93502 1.91983 1.89391 1.89557 1.90937 1.91554 1.92653 1.92912 1.89730 1.89446 1.90026 1.93377 1.91651 1.92466 1.89073 1.89787 1.89959 1.93390 1.94194 1.90676 1.89485 1.89533 1.88997 -0.73056 1.49558 -2.95663 -1.20851 0.87074 2.94089 -0.58740 1.65425 -2.82477 -1.22329 2.93884 0.87676 0.88137 3.13331 -0.92030 1.43383 -0.75993 -2.92843 3.14097 -0.89312 1.30629 1.67760 -0.57523 -2.78336 -2.86782 -0.77547 1.29586 1.81656 -2.35778 -0.32315 1.89516 -2.27796 -0.24409 -1.36076 0.80044 2.81942 -3.10013 -1.01197 1.10218 1.11507 -3.07995 -0.96580 -1.03388 1.05429 -3.11475 3.08274 -1.10955 0.99375 1.04736 3.13825 -1.04163 -1.08060 1.01030 3.11360 1.03099 3.11890 -1.07112 -1.00332 1.08459 -3.10543 -3.12982 -1.04191 1.05125 -0.95163 1.15828 -3.03908 -3.08328 -0.97338 1.11244 1.06995 -3.10333 -1.01751 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 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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 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00000 0.00002 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00015 -0.00017 -0.00015 -0.00012 -0.00011 -0.00010 -0.00005 -0.00008 -0.00006 0.00001 0.00001 -0.00001 0.00015 0.00013 0.00013 -0.00033 -0.00034 -0.00033 0.00002 -0.00001 -0.00000 -0.00017 -0.00016 -0.00016 0.00012 0.00013 0.00012 0.00023 0.00023 0.00024 0.00037 0.00039 0.00041 0.00005 0.00009 0.00007 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00015 -0.00014 -0.00012 -0.00016 -0.00015 -0.00013 -0.00019 -0.00018 -0.00016 0.00008 0.00009 0.00009 0.00005 0.00007 0.00007 0.00007 0.00008 0.00008 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00000 0.00002 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00015 -0.00017 -0.00015 -0.00012 -0.00011 -0.00010 -0.00005 -0.00008 -0.00006 0.00001 0.00001 -0.00001 0.00015 0.00013 0.00013 -0.00033 -0.00034 -0.00033 0.00002 -0.00001 -0.00000 -0.00017 -0.00016 -0.00016 0.00012 0.00013 0.00012 0.00023 0.00023 0.00024 0.00037 0.00039 0.00041 0.00005 0.00009 0.00007 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00015 -0.00014 -0.00012 -0.00016 -0.00015 -0.00013 -0.00019 -0.00018 -0.00016 0.00008 0.00009 0.00009 0.00005 0.00007 0.00007 0.00007 0.00008 0.00008 4.05633 3.46350 4.00614 3.47576 3.66236 3.68449 3.02121 3.05727 3.04338 3.05767 2.75507 2.75413 2.75779 2.75176 2.06049 2.05902 2.85826 2.06223 2.06504 2.86406 2.06193 2.06586 2.86407 2.06232 2.06500 2.86771 2.06520 2.06042 2.06790 2.06325 2.06051 2.06756 2.06208 2.06392 2.06332 2.06724 2.06175 2.06367 2.06229 2.06708 1.74916 1.75747 2.01914 1.87765 1.72632 1.97426 2.06619 1.76756 2.04793 1.77283 1.78827 2.03624 2.02331 1.74969 2.16220 2.12953 2.10157 2.16265 2.05278 1.90753 1.84289 1.82759 1.90808 1.92469 1.87274 1.89641 1.88092 1.93432 1.96435 1.91279 1.91614 1.83731 1.91099 1.95630 1.94431 1.89545 1.91368 1.83647 1.91490 1.95885 1.94317 1.89358 1.96026 1.89457 1.80876 1.94708 1.94626 1.90100 1.90953 1.93503 1.91983 1.89391 1.89555 1.90937 1.91554 1.92653 1.92912 1.89731 1.89445 1.90026 1.93376 1.91653 1.92465 1.89073 1.89786 1.89960 1.93390 1.94196 1.90675 1.89485 1.89532 1.88997 -0.73071 1.49541 -2.95679 -1.20862 0.87063 2.94079 -0.58745 1.65417 -2.82483 -1.22328 2.93886 0.87675 0.88152 3.13344 -0.92018 1.43349 -0.76026 -2.92876 3.14099 -0.89313 1.30629 1.67744 -0.57539 -2.78352 -2.86771 -0.77535 1.29598 1.81679 -2.35755 -0.32290 1.89553 -2.27758 -0.24368 -1.36070 0.80052 2.81949 -3.10018 -1.01200 1.10215 1.11501 -3.08000 -0.96584 -1.03394 1.05424 -3.11479 3.08274 -1.10955 0.99375 1.04735 3.13824 -1.04164 -1.08061 1.01028 3.11359 1.03085 3.11877 -1.07124 -1.00348 1.08444 -3.10557 -3.13001 -1.04208 1.05109 -0.95155 1.15838 -3.03899 -3.08323 -0.97331 1.11251 1.07001 -3.10325 -1.01743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001686 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.704399e-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 2.1465 1.8328 2.1199 1.8393 1.938 1.9497 1.5988 1.6178 1.6105 1.618 1.4579 1.4574 1.4593 1.4562 1.0904 1.0896 1.5125 1.0913 1.0928 1.5156 1.0911 1.0932 1.5156 1.0913 1.0928 1.5175 1.0929 1.0903 1.0943 1.0918 1.0904 1.0941 1.0912 1.0922 1.0919 1.0939 1.091 1.092 1.0913 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 41 100.2207 100.6968 115.6881 107.5816 98.9101 113.1171 118.3846 101.2731 117.3388 101.5755 102.4592 116.6689 115.9268 100.2491 123.8841 122.0159 120.4105 123.9111 117.6174 109.2937 105.5897 104.7123 109.325 110.276 107.2995 108.6557 107.7697 110.8288 112.5489 109.5948 109.788 105.2693 109.4918 112.0876 111.4009 108.6012 109.648 105.221 109.7162 112.2324 111.3358 108.4931 112.3121 108.5514 103.6355 111.5593 111.5132 108.9192 109.4081 110.8686 109.998 108.5129 108.6081 109.3986 109.7524 110.3819 110.5305 108.7076 108.5443 108.877 110.7969 109.8077 110.2747 108.3309 108.7399 108.8387 110.8042 111.2652 109.2492 108.5668 108.5942 108.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -41.8579 85.6907 -169.4026 -69.2424 49.8898 168.5008 -33.6557 94.7813 -161.8476 -70.0891 168.3832 50.2345 50.4988 179.5252 -52.7295 82.1522 -43.5406 -167.7868 179.9641 -51.172 74.8448 96.1196 -32.9583 -159.475 -164.3142 -44.4313 74.2476 104.0813 -135.0907 -18.5148 108.5848 -130.5177 -13.9855 -77.9656 45.8617 161.541 -177.6245 -57.9814 63.1503 63.8889 -176.468 -55.3362 -59.237 60.4061 -178.4622 176.6282 -63.5725 56.9377 60.0093 179.8086 -59.6811 -61.9136 57.8857 178.396 59.0715 178.7 -61.3706 -57.4863 62.1423 -177.9283 -179.3255 -59.6969 60.2325 -54.5242 66.3647 -174.1267 -176.6592 -55.7703 63.7383 61.3034 -177.8077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 944 617 101 101 2708.7115721134 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 -0.0551996199 0.000000 3.141265 0.000000 3.459777 4.206942 0.000000 4.087682 3.477377 6.940358 0.000000 2.146525 3.752392 1.938032 5.897211 0.000000 3.764788 2.119940 5.988121 1.949747 4.976935 0.000000 3.039218 3.655142 2.957192 5.976092 1.598762 4.649227 0.000000 2.881093 5.220097 3.058500 6.800107 1.617833 6.098985 2.486902 0.000000 3.745588 2.908271 5.988662 3.035454 4.610246 1.610505 3.916385 5.476240 0.000000 5.290150 2.931262 7.033852 3.029566 6.211878 1.618047 5.624395 7.431483 2.477725 0.000000 1.832801 1.839290 3.546726 3.510393 3.059882 3.053621 3.727350 4.345854 3.739586 4.368961 0.000000 3.444514 4.183253 4.361293 5.786954 2.698253 4.496018 1.457922 3.016211 3.325379 5.444802 4.392002 0.000000 3.566920 6.230155 3.513913 7.599573 2.690997 7.170010 3.883181 1.457409 6.706907 8.591764 5.026459 4.461153 0.000000 4.801920 4.338577 7.302854 3.502317 5.757078 2.665109 4.992574 6.350483 1.459346 3.166347 5.043567 4.053202 7.560496 0.000000 6.335445 3.823368 8.023579 3.428799 7.397928 2.714304 6.947616 8.682292 3.865399 1.456153 5.157063 6.869190 9.759663 4.389065 0.000000 4.646620 4.422230 5.273223 6.168485 3.920733 4.569648 2.392642 4.453729 3.276747 5.078251 5.185413 1.512524 5.909920 3.868866 6.514187 0.000000 4.938669 7.293317 3.891721 9.008889 3.586942 8.420402 4.572710 2.432417 7.897731 9.750232 6.229588 5.264620 1.515599 8.776420 10.943476 6.581331 0.000000 4.588061 5.111562 7.440440 3.892755 5.684716 3.603029 5.127207 5.911745 2.431899 4.501501 5.317739 4.033989 6.985353 1.515604 5.671312 4.270679 8.256464 0.000000 6.505317 3.681815 7.689618 4.105785 7.433402 3.406209 7.147421 8.867944 4.759314 2.470051 5.002108 7.371676 9.858040 5.587594 1.517529 7.095319 10.965626 6.812839 0.000000 2.422528 2.364429 2.917200 4.508051 3.057053 4.006718 3.948616 4.426641 4.700201 5.156920 1.090362 4.905384 4.942354 6.057784 5.849270 5.713976 5.982006 6.351832 5.443020 0.000000 2.370596 2.428288 4.520305 2.907214 4.023875 3.062991 4.728774 5.143685 4.034591 4.403749 1.089586 5.229630 5.682292 5.187566 4.970539 6.013830 6.976789 5.407415 4.828688 1.788714 0.000000 2.842838 3.830000 4.662024 4.853604 2.855127 3.777453 2.081900 3.191241 2.596185 4.909419 3.888204 1.091286 4.533192 3.272577 6.311295 2.156956 5.592977 3.101574 6.917252 4.594587 4.566362 0.000000 3.980559 5.212827 4.747224 6.631146 3.048243 5.491596 2.071750 2.777435 4.257019 6.487331 5.207570 1.092776 4.140815 4.774611 7.917981 2.179342 4.798389 4.474431 8.452648 5.664662 6.025853 1.784638 0.000000 3.844001 6.764111 4.525448 7.660547 3.436246 7.420205 4.490453 2.037690 6.873376 8.906646 5.499622 4.760748 1.091125 7.550854 10.085570 6.254802 2.175146 6.772068 10.310126 5.576318 6.021003 4.679490 4.319930 0.000000 3.263362 5.919707 3.178645 7.274583 2.728467 6.986354 4.199759 2.093415 6.771339 8.437904 4.510855 4.954213 1.093208 7.731479 9.495121 6.386197 2.168246 7.235563 9.470641 4.294453 5.081377 4.903755 4.845327 1.773875 0.000000 5.507204 4.840390 7.647375 4.509722 6.120328 3.390830 5.099376 6.691154 2.038866 3.530707 5.760561 4.043031 7.996469 1.091335 4.787388 3.486805 9.094136 2.177090 5.998943 6.706156 6.039764 3.502831 4.719693 8.027886 8.271310 0.000000 5.431709 4.665470 8.044444 3.171868 6.599284 2.683489 5.930645 7.276136 2.097566 2.878598 5.430256 5.095330 8.430154 1.092754 3.829489 4.872734 9.700495 2.167098 5.178862 6.469053 5.387113 4.287780 5.850837 8.408437 8.510019 1.772473 0.000000 6.416554 4.302394 8.480930 2.917397 7.751437 2.874788 7.436298 8.941287 4.102607 2.080220 5.322168 7.281938 9.937903 4.431292 1.092855 7.075650 11.211799 5.543034 2.171649 6.096198 4.928359 6.587045 8.286849 10.168526 9.636004 5.001512 3.698275 0.000000 7.235642 4.673412 8.822719 4.348135 8.168517 3.531034 7.548912 9.434234 4.381569 2.014391 6.135770 7.368273 10.584975 4.688426 1.090328 6.808206 11.730672 6.077088 2.169159 6.820915 6.019319 6.876971 8.406008 10.908874 10.387937 4.879996 4.062951 1.776469 0.000000 5.273398 5.175789 6.284714 6.389701 4.789356 4.904131 3.347884 5.103730 3.411249 5.333274 5.932835 2.141303 6.531048 3.567519 6.771363 1.094288 7.239556 3.863989 7.550817 6.575819 6.655144 2.511072 2.507222 6.721175 7.082178 2.988231 4.587260 7.260176 6.963900 0.000000 5.356840 5.047545 5.312936 7.156191 4.223574 5.482618 2.631494 4.717186 4.297487 5.873556 5.845863 2.157863 6.145943 4.923407 7.267927 1.091828 6.576975 5.345432 7.726395 6.214903 6.763621 3.065965 2.535189 6.594507 6.682561 4.453999 5.901432 7.922216 7.510182 1.774339 0.000000 4.561835 3.645991 5.264887 5.540582 4.091404 3.778843 2.660201 4.953593 2.660770 4.099716 4.722614 2.145852 6.394656 3.461748 5.509482 1.090378 7.161744 4.214749 6.056604 5.280740 5.509104 2.463735 3.073508 6.801068 6.708311 3.118105 4.338156 6.143002 5.787303 1.774223 1.780966 0.000000 5.636067 8.133847 4.654427 9.690927 4.517006 9.257651 5.620792 3.379167 8.808953 10.640640 6.917331 6.299510 2.148238 9.668929 11.789474 7.649225 1.094107 9.069751 11.775047 6.615019 7.571166 6.550490 5.819055 2.512320 2.515410 10.044073 10.562582 12.004540 12.617656 8.284468 7.667727 8.217940 0.000000 5.064332 7.032255 3.233518 9.126190 3.424204 8.389123 4.387464 2.717676 7.956782 9.624242 6.087524 5.326020 2.154009 8.963536 10.782939 6.519996 1.091208 8.620803 10.681909 5.689750 6.919878 5.770006 4.998251 3.074768 2.498050 9.241130 9.877651 11.135944 11.558673 7.299076 6.401988 7.018411 1.775855 0.000000 5.460677 7.754057 4.557387 9.441954 4.004640 8.753202 4.653005 2.667981 8.040172 10.034775 6.855505 5.133708 2.156607 8.805044 11.304994 6.375705 1.092181 8.234900 11.431678 6.712980 7.642803 5.573519 4.475285 2.520996 3.072796 9.017516 9.788749 11.600897 12.026066 6.934376 6.290052 7.093760 1.774828 1.776169 0.000000 4.275797 5.176325 6.902373 4.582603 5.055843 4.059470 4.432187 5.099628 2.686971 5.055323 5.281448 3.213207 6.213131 2.159706 6.349479 3.605825 7.403322 1.091861 7.374385 6.234627 5.550931 2.354976 3.489595 5.991746 6.591033 2.513698 3.074022 6.344932 6.776823 3.184183 4.637864 3.802877 8.241769 7.797239 7.295015 0.000000 5.633430 6.151838 8.502060 4.636195 6.712399 4.510184 6.104704 6.818387 3.380328 5.211955 6.389696 4.907384 7.856381 2.148817 6.280982 5.017508 9.104543 1.093937 7.543333 7.433162 6.420584 4.052601 5.222284 7.549216 8.162887 2.528744 2.500851 6.075500 6.561709 4.416366 6.051626 5.024259 9.895303 9.530138 9.009444 1.772051 0.000000 4.129994 4.963361 7.292012 3.238379 5.582269 3.448410 5.328731 5.810894 2.696961 4.591781 4.866476 4.436009 6.728046 2.152534 5.633175 4.934583 8.103710 1.091031 6.687653 5.926176 4.781663 3.383067 4.890154 6.464669 6.849510 3.074848 2.509761 5.352328 6.191429 4.704288 6.017348 4.824940 8.834268 8.505002 8.201070 1.774246 1.777030 0.000000 6.640548 3.581997 7.370993 4.829466 7.253958 3.733322 6.844788 8.752798 4.886905 2.702507 5.128118 7.161712 9.801927 5.828873 2.161637 6.754602 10.797844 7.129047 1.092049 5.446282 5.175437 6.863954 8.254339 10.342349 9.458396 6.085620 5.571524 3.077175 2.527993 7.284442 7.255432 5.686371 11.650224 10.427095 11.231502 7.569920 7.900252 7.124968 0.000000 5.823963 3.180986 7.049333 3.641796 6.873236 3.191386 6.810860 8.309073 4.707056 2.798661 4.211132 7.157592 9.187794 5.676930 2.166832 7.102349 10.321468 6.735696 1.091318 4.595412 3.933382 6.655901 8.217377 9.644041 8.712902 6.234590 5.350143 2.502658 3.078274 7.640245 7.759838 6.124416 11.071470 10.046798 10.864981 7.250678 7.549278 6.464735 1.772707 0.000000 7.498525 4.736438 8.668638 4.822317 8.486615 4.396803 8.236537 9.925490 5.764905 3.399797 5.950957 8.460698 10.878538 6.477628 2.143338 8.159150 11.995219 7.702531 1.093850 6.343029 5.672272 7.988954 9.540397 11.323540 10.448142 6.884759 5.948669 2.523457 2.486704 8.582604 8.780546 7.111133 12.780526 11.701024 12.488543 8.334526 8.365082 7.545773 1.775068 1.771056 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:-1.1332,-.2934,-1.372;1.055,-1.4256,.5767;-3.0899,-2.0955,.8402;2.8909,-.107,-2.0659;-2.5216,-.3344,.2646;2.424,.0072,-.1763;-1.8993,.5424,1.4478;-3.6361,.6783,-.3269;1.7555,1.3854,.3211;3.657,-.107,.8652;-.0242,-1.6715,-.8922;-1.389,1.897,1.2741;-4.6588,.2379,-1.2673;2.3859,2.6652,.014;4.8441,-.9178,.633;-.5524,2.2221,2.4915;-5.9875,.098,-.5518;1.5644,3.4017,-1.0252;4.5939,-2.3924,.8895;-.6242,-2.5495,-.6512;.5959,-1.8664,-1.7667;-.7829,1.928,.3671;-2.2469,2.565,1.1646;-4.6882,1.0069,-2.0407;-4.351,-.7058,-1.7253;2.4255,3.2005,.9642;3.4087,2.4986,-.3329;5.1916,-.741,-.3879;5.5751,-.509,1.3311;-.1856,3.2503,2.4165;-1.1431,2.1305,3.4051;.3045,1.55,2.5453;-6.7671,-.1744,-1.2696;-5.928,-.6792,.2119;-6.2674,1.0404,-.0759;.5481,3.5739,-.665;2.0221,4.3716,-1.2404;1.5156,2.8225,-1.9485;4.1915,-2.5488,1.8926;3.8909,-2.8065,.1647;5.5376,-2.9387,.8031; 0.3882678 0.1360811 0.1249729 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= 8.24D-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= 596 596 596 596 596 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.10646682408 -2933.10646682 1 2.927106250227e+03 -1.236559662154e+04 3.796727532000e+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 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. 12681 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= 760000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.13% of shell-pairs survive, threshold= 0.20 IRatSp=73. 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= 2.34D+02 2.81D+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= 7.20D+01 9.07D-01. 123 vectors produced by pass 2 Test12= 5.02D-14 1.00D-09 XBig12= 7.72D-01 6.45D-02. 123 vectors produced by pass 3 Test12= 5.02D-14 1.00D-09 XBig12= 3.32D-03 5.06D-03. 123 vectors produced by pass 4 Test12= 5.02D-14 1.00D-09 XBig12= 2.11D-05 4.18D-04. 104 vectors produced by pass 5 Test12= 5.02D-14 1.00D-09 XBig12= 4.53D-08 1.45D-05. 32 vectors produced by pass 6 Test12= 5.02D-14 1.00D-09 XBig12= 4.71D-11 4.75D-07. 3 vectors produced by pass 7 Test12= 5.02D-14 1.00D-09 XBig12= 5.03D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 754 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.135 6.782 240.713 -4.989 -7.867 222.000 375.510 21.318 375.738 -23.960 -24.980 389.989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39463.100S 2024-09-19T12:59:35.000 -88.87037 -88.86518 -88.81684 -88.81040 -77.19714 -77.19118 -19.16697 -19.16500 -19.16286 -19.15889 -10.24750 -10.24625 -10.24398 -10.24226 -10.23408 -10.17526 -10.17448 -10.16991 -10.16630 -7.95697 -7.95187 -7.90470 -7.89827 -6.67942 -6.67335 -5.92059 -5.91728 -5.91535 -5.91214 -5.91065 -5.90579 -5.86902 -5.86275 -5.86149 -5.86116 -5.85499 -5.85462 -4.84162 -4.84075 -4.83977 -4.83573 -4.83481 -4.83347 -1.08854 -1.08422 -1.04763 -1.04261 -0.83657 -0.80103 -0.78963 -0.77229 -0.76846 -0.75469 -0.73308 -0.71646 -0.67008 -0.65319 -0.64788 -0.63588 -0.63380 -0.57535 -0.56594 -0.53444 -0.53006 -0.51114 -0.50013 -0.49354 -0.49100 -0.48164 -0.46921 -0.45275 -0.45067 -0.44278 -0.43860 -0.43593 -0.42258 -0.41293 -0.40769 -0.40639 -0.40181 -0.39611 -0.39437 -0.39126 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1.12474 1.13320 1.14096 1.14788 1.16494 1.18748 1.18843 1.19476 1.20594 1.22319 1.24207 1.24423 1.25147 1.26263 1.26850 1.27621 1.28425 1.29237 1.30648 1.31828 1.32197 1.33318 1.34401 1.37258 1.38540 1.42393 1.44069 1.45448 1.45731 1.46332 1.48196 1.50108 1.51711 1.52418 1.53050 1.53264 1.54137 1.54857 1.55056 1.55599 1.55962 1.56329 1.57109 1.57589 1.58450 1.58565 1.59625 1.60438 1.61786 1.62434 1.62779 1.63469 1.64504 1.64789 1.65134 1.66176 1.66611 1.67063 1.67999 1.68498 1.68877 1.69830 1.70714 1.71358 1.71658 1.73653 1.73862 1.75381 1.75731 1.76300 1.77122 1.77396 1.77738 1.78928 1.80072 1.80695 1.81316 1.81959 1.82339 1.82847 1.84219 1.84814 1.85730 1.86257 1.87864 1.88202 1.88688 1.89806 1.90922 1.92228 1.92461 1.94742 1.96410 1.96923 1.98467 1.99632 2.01250 2.02431 2.03038 2.03555 2.05168 2.05859 2.07115 2.08839 2.09421 2.10143 2.11870 2.12401 2.13710 2.16692 2.16929 2.17894 2.19417 2.22325 2.27378 2.28229 2.28939 2.30682 2.30946 2.31404 2.31614 2.35780 2.45704 2.45779 2.47099 2.47697 2.48207 2.48831 2.48946 2.49229 2.49352 2.50451 2.50909 2.52310 2.53496 2.53952 2.56853 2.57085 2.57522 2.57682 2.58483 2.59403 2.60289 2.61479 2.62043 2.62554 2.63184 2.63664 2.64073 2.65181 2.66013 2.68233 2.68663 2.70044 2.72672 2.74621 2.76684 2.77673 2.78809 2.79490 2.82639 2.83552 2.84396 2.85183 2.85708 2.86592 2.87472 2.87730 2.89550 2.90559 2.91555 2.92941 2.93453 2.96614 2.98153 2.98394 3.04007 3.04978 3.06361 3.09262 3.09686 3.10961 3.12374 3.21814 3.24019 3.25098 3.27503 3.28834 3.29160 3.31093 3.42069 3.44599 3.70569 3.79850 3.79901 3.80195 3.80524 3.80747 3.80870 3.81310 3.81841 3.82414 3.82681 3.83238 3.83583 3.96194 3.98574 3.98971 4.01161 4.21145 4.21259 4.22748 4.23646 5.05233 5.06498 5.07853 5.08841 5.09925 5.11237 5.15046 5.19665 5.45844 5.47106 5.49886 5.50192 7.16433 7.19561 7.93793 7.95269 7.98053 8.00157 13.94509 13.97163 13.97855 13.98498 14.00076 14.02307 17.35643 17.36619 17.38092 17.38724 17.39632 17.41357 17.41890 17.46613 17.50251 17.51384 17.51856 17.54470 23.78426 23.83177 23.83975 23.84596 23.86267 23.96385 23.96815 23.97259 23.98722 49.89321 49.89928 49.90552 49.91147 163.29139 163.33233 189.12735 189.14659 189.17903 189.19866 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 0.782990 0.881866 0.090213 0.034143 -1.068267 -0.982778 0.121097 -0.030402 0.169904 0.050597 -1.107560 -0.054618 -0.082598 -0.350770 -0.208291 -0.599962 -0.565971 -0.431812 -0.538265 0.266770 0.265290 0.152519 0.179112 0.168050 0.199881 0.177039 0.211203 0.186615 0.165433 0.139087 0.158276 0.194906 0.144214 0.176692 0.152290 0.138428 0.146435 0.182305 0.160261 0.180558 0.145119 -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 0.782990 0.881866 0.090213 0.034143 -1.068267 -0.982778 0.121097 -0.030402 0.169904 0.050597 -0.575500 0.277013 0.285333 0.037472 0.143758 -0.107693 -0.092776 0.035357 -0.052327 -0.00000 6.75227511e-01 1.16267025e+00 -2.21315366e-01 2.98135094e+02 6.78226920e+00 2.40713377e+02 -4.98868510e+00 -7.86707568e+00 2.21999830e+02 -6.5996 -2.3300 0.0011 0.0020 0.0027 1.4969 15.2784 20.8730 33.5945 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 15.1855 20.8693 33.5873 39.2362 42.1036 55.3332 59.3750 61.4062 66.8122 79.6623 91.9970 98.5692 100.1587 133.8525 145.7391 162.5673 179.0861 194.2313 196.6807 214.3552 223.7380 248.0384 259.6905 263.5772 266.0975 276.6094 290.3315 314.2344 317.2310 338.5463 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Ethion CONF161 gas 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 2708.7115721134 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 -0.0551996199 0.000000 3.141265 0.000000 3.459777 4.206942 0.000000 4.087682 3.477377 6.940358 0.000000 2.146525 3.752392 1.938032 5.897211 0.000000 3.764788 2.119940 5.988121 1.949747 4.976935 0.000000 3.039218 3.655142 2.957192 5.976092 1.598762 4.649227 0.000000 2.881093 5.220097 3.058500 6.800107 1.617833 6.098985 2.486902 0.000000 3.745588 2.908271 5.988662 3.035454 4.610246 1.610505 3.916385 5.476240 0.000000 5.290150 2.931262 7.033852 3.029566 6.211878 1.618047 5.624395 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8.486615 4.396803 8.236537 9.925490 5.764905 3.399797 5.950957 8.460698 10.878538 6.477628 2.143338 8.159150 11.995219 7.702531 1.093850 6.343029 5.672272 7.988954 9.540397 11.323540 10.448142 6.884759 5.948669 2.523457 2.486704 8.582604 8.780546 7.111133 12.780526 11.701024 12.488543 8.334526 8.365082 7.545773 1.775068 1.771056 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 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0.3882678 0.1360811 0.1249729 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= 8.24D-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= 596 596 596 596 596 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.10646682397 -2933.10646682386 0.000000000113 -2933.10646682 2 2.927106251209e+03 -1.236559662730e+04 3.796727536770e+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. PT486.800S 2024-09-19T13:00:37.000 -88.87037 -88.86518 -88.81684 -88.81040 -77.19714 -77.19118 -19.16697 -19.16500 -19.16286 -19.15889 -10.24750 -10.24625 -10.24398 -10.24226 -10.23408 -10.17526 -10.17448 -10.16991 -10.16630 -7.95697 -7.95187 -7.90470 -7.89827 -6.67942 -6.67335 -5.92059 -5.91728 -5.91535 -5.91214 -5.91065 -5.90579 -5.86902 -5.86275 -5.86149 -5.86116 -5.85499 -5.85462 -4.84162 -4.84075 -4.83977 -4.83573 -4.83481 -4.83347 -1.08854 -1.08422 -1.04763 -1.04261 -0.83657 -0.80103 -0.78963 -0.77229 -0.76846 -0.75469 -0.73308 -0.71646 -0.67008 -0.65319 -0.64788 -0.63588 -0.63380 -0.57535 -0.56594 -0.53444 -0.53006 -0.51114 -0.50013 -0.49354 -0.49100 -0.48164 -0.46921 -0.45275 -0.45067 -0.44278 -0.43860 -0.43593 -0.42258 -0.41293 -0.40769 -0.40639 -0.40181 -0.39611 -0.39437 -0.39126 -0.38651 -0.38263 -0.36579 -0.36104 -0.35033 -0.35001 -0.34548 -0.34245 -0.33362 -0.32011 -0.31581 -0.30776 -0.28062 -0.26746 -0.25786 -0.25026 -0.24907 -0.24169 -0.03711 -0.01598 -0.01020 -0.00226 0.00257 0.00416 0.00755 0.01288 0.01659 0.01899 0.02231 0.02509 0.02820 0.03276 0.03731 0.03849 0.04358 0.04499 0.05012 0.05058 0.05593 0.05693 0.06113 0.06528 0.06822 0.06936 0.07331 0.07605 0.07830 0.08185 0.08347 0.08439 0.08673 0.08958 0.09034 0.09267 0.09734 0.09881 0.10166 0.10326 0.10623 0.11065 0.11475 0.11723 0.12297 0.12531 0.12630 0.12972 0.13153 0.13484 0.13702 0.14139 0.14483 0.14938 0.15222 0.15482 0.15690 0.16010 0.16183 0.16544 0.16776 0.17220 0.17479 0.17869 0.18288 0.18348 0.18682 0.18930 0.19097 0.19413 0.19565 0.19978 0.20253 0.20333 0.21129 0.21492 0.21800 0.21982 0.22044 0.22472 0.22762 0.22815 0.23250 0.23711 0.23763 0.23898 0.24744 0.25113 0.25552 0.25979 0.26656 0.27169 0.27287 0.27447 0.27921 0.28196 0.28571 0.29312 0.29858 0.29978 0.30684 0.30787 0.31559 0.31845 0.32084 0.32425 0.32710 0.32858 0.33520 0.34023 0.34422 0.34497 0.35353 0.35752 0.36086 0.36662 0.36819 0.37382 0.37669 0.37997 0.38378 0.38580 0.39057 0.39685 0.40243 0.40727 0.41169 0.41536 0.41722 0.42263 0.42870 0.43214 0.43631 0.45177 0.45925 0.46524 0.46966 0.47756 0.48585 0.49231 0.49806 0.50294 0.51172 0.52442 0.52693 0.53541 0.54062 0.54332 0.55362 0.55779 0.56753 0.57613 0.58268 0.59048 0.59953 0.60332 0.61087 0.61736 0.62222 0.62892 0.63150 0.63630 0.64458 0.65131 0.66010 0.66301 0.66642 0.67267 0.67582 0.67650 0.68723 0.68898 0.69005 0.69360 0.69748 0.70460 0.70522 0.71426 0.72366 0.72515 0.72817 0.73472 0.74246 0.74643 0.75220 0.75378 0.76385 0.76765 0.77093 0.77819 0.79688 0.80419 0.81381 0.81702 0.82285 0.83089 0.84026 0.84637 0.85567 0.85762 0.87189 0.87628 0.88454 0.88847 0.89820 0.90275 0.90613 0.91344 0.93248 0.93767 0.94673 0.95469 0.96086 0.96681 0.97364 0.98242 0.99115 1.00274 1.00913 1.01232 1.02708 1.03282 1.05217 1.05682 1.06453 1.07450 1.08228 1.09015 1.10334 1.12474 1.13320 1.14096 1.14788 1.16494 1.18748 1.18843 1.19476 1.20594 1.22319 1.24207 1.24423 1.25147 1.26263 1.26850 1.27621 1.28425 1.29237 1.30648 1.31828 1.32197 1.33318 1.34401 1.37258 1.38540 1.42393 1.44069 1.45448 1.45731 1.46332 1.48196 1.50108 1.51711 1.52418 1.53050 1.53264 1.54137 1.54857 1.55056 1.55599 1.55962 1.56329 1.57109 1.57589 1.58450 1.58565 1.59625 1.60438 1.61786 1.62434 1.62779 1.63469 1.64504 1.64789 1.65134 1.66176 1.66611 1.67063 1.67999 1.68498 1.68877 1.69830 1.70714 1.71358 1.71658 1.73653 1.73862 1.75381 1.75731 1.76300 1.77122 1.77396 1.77738 1.78928 1.80072 1.80695 1.81316 1.81959 1.82339 1.82847 1.84219 1.84814 1.85730 1.86257 1.87864 1.88202 1.88688 1.89806 1.90922 1.92228 1.92461 1.94742 1.96410 1.96923 1.98467 1.99632 2.01250 2.02431 2.03038 2.03555 2.05168 2.05859 2.07115 2.08839 2.09421 2.10143 2.11870 2.12401 2.13710 2.16692 2.16929 2.17894 2.19417 2.22325 2.27378 2.28229 2.28939 2.30682 2.30946 2.31404 2.31614 2.35780 2.45704 2.45779 2.47099 2.47697 2.48207 2.48831 2.48946 2.49229 2.49352 2.50451 2.50909 2.52310 2.53496 2.53952 2.56853 2.57085 2.57522 2.57682 2.58483 2.59403 2.60289 2.61479 2.62043 2.62554 2.63184 2.63664 2.64073 2.65181 2.66013 2.68233 2.68663 2.70044 2.72672 2.74621 2.76684 2.77673 2.78809 2.79490 2.82639 2.83552 2.84396 2.85183 2.85708 2.86592 2.87472 2.87730 2.89550 2.90559 2.91555 2.92941 2.93453 2.96614 2.98153 2.98394 3.04007 3.04978 3.06361 3.09262 3.09686 3.10961 3.12374 3.21814 3.24019 3.25098 3.27503 3.28834 3.29160 3.31093 3.42069 3.44599 3.70569 3.79850 3.79901 3.80195 3.80524 3.80747 3.80870 3.81310 3.81841 3.82414 3.82681 3.83238 3.83583 3.96194 3.98574 3.98971 4.01161 4.21145 4.21259 4.22748 4.23646 5.05233 5.06498 5.07853 5.08841 5.09925 5.11237 5.15046 5.19665 5.45844 5.47106 5.49886 5.50192 7.16433 7.19561 7.93793 7.95269 7.98053 8.00157 13.94509 13.97163 13.97855 13.98498 14.00076 14.02307 17.35643 17.36619 17.38092 17.38724 17.39632 17.41357 17.41890 17.46613 17.50251 17.51384 17.51856 17.54470 23.78426 23.83177 23.83975 23.84596 23.86267 23.96385 23.96815 23.97259 23.98722 49.89321 49.89928 49.90552 49.91147 163.29139 163.33233 189.12735 189.14659 189.17903 189.19866 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 0.782991 0.881866 0.090213 0.034143 -1.068268 -0.982778 0.121097 -0.030402 0.169904 0.050597 -1.107560 -0.054618 -0.082598 -0.350770 -0.208291 -0.599962 -0.565970 -0.431812 -0.538265 0.266770 0.265290 0.152519 0.179112 0.168050 0.199881 0.177039 0.211203 0.186615 0.165433 0.139087 0.158276 0.194906 0.144214 0.176692 0.152289 0.138428 0.146435 0.182305 0.160261 0.180558 0.145119 -0.00000 1.7163 2.9552 -0.5625 3.4634 -144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757 10.7331 2.4148 -13.1479 -7.1122 14.6060 3.9757 21.4051 45.0630 13.3863 34.2410 11.6382 -7.3384 -13.4282 9.6081 2.4754 -12.1446 -7819.5914 -2384.3867 -1511.5777 -189.5969 326.0906 9.7798 18.4313 62.8482 15.4234 -1818.9313 -1712.0716 -654.8107 -13.5717 9.7195 -25.3526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Ethion CONF161 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.1064668 RMSD=4.741e-09 Dipole=0.9400754,-0.4395741,-0.8830329 Quadrupole=-5.5169543,4.3138854,1.2030689,13.9557402,-3.2096657,2.3525371 PG=C01 [X(C9H22O4P2S4)] 0 -0.5156197518 -1.3923050544 1.0713387814 0 0.4015071807 1.604774264 0.861719314 0 -3.5357092323 0.2497471887 1.4622129691 0 3.3835086767 -0.1659332695 1.1155097388 0 -2.4190906304 -0.7996381942 0.2756538748 0 2.2311365151 0.9540436979 0.011335133 0 -2.1538791887 -0.086666407 -1.1305379605 0 -2.9540047595 -2.2501408038 -0.20109752 0 1.7326799598 0.3236113614 -1.3843090587 0 2.8834310874 2.3382093897 -0.5146617864 0 -0.0192645255 0.1570531873 1.9153050015 0 -1.3383852695 -0.6627161711 -2.1929278789 0 -3.5794015086 -3.1856862955 0.7250093351 0 2.6926887115 -0.2582920518 -2.3167584724 0 3.8583946453 3.1145830596 0.2383801673 0 -1.0149792151 0.4498787258 -3.1651782972 0 -5.0798238684 -3.19362352 0.5112120881 0 2.5393182831 -1.7660458003 -2.3313039624 0 3.2150162635 3.9299826181 1.3447631434 0 -0.8390507 0.5023880086 2.5458468574 0 0.8428598374 -0.1061643726 2.5273956786 0 -0.4269674751 -1.0696209661 -1.7517344135 0 -1.9134936556 -1.4689305979 -2.65490973 0 -3.1282758524 -4.1541764771 0.5034997972 0 -3.3241637873 -2.9086512271 1.7512687962 0 2.4600701392 0.189775989 -3.2842998166 0 3.7063575796 0.0355134807 -2.0334477176 0 4.6171138003 2.4330521917 0.6310541553 0 4.3152421991 3.7551374422 -0.5164679083 0 -0.4371543977 0.0452157686 -4.0017378394 0 -1.9284259801 0.8991585289 -3.5599577295 0 -0.4191300077 1.2167944636 -2.6694674951 0 -5.5424908467 -3.9392844227 1.1646632843 0 -5.501988383 -2.214567254 0.7435076124 0 -5.317777236 -3.4442464786 -0.5248499839 0 1.5272786303 -2.0499395306 -2.6268394456 0 3.2420423013 -2.2032533696 -3.0466552537 0 2.7434678456 -2.1763983881 -1.3412113524 0 2.4191074651 4.5632678314 0.9472083618 0 2.7928094687 3.2851582189 2.1173674842 0 3.9716710627 4.570071544 1.8076531667 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 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:-.5156,-1.3923,1.0713;.4015,1.6048,.8617;-3.5357,.2497,1.4622;3.3835,-.1659,1.1155;-2.4191,-.7996,.2757;2.2311,.954,.0113;-2.1539,-.0867,-1.1305;-2.954,-2.2501,-.2011;1.7327,.3236,-1.3843;2.8834,2.3382,-.5147;-.0193,.1571,1.9153;-1.3384,-.6627,-2.1929;-3.5794,-3.1857,.725;2.6927,-.2583,-2.3168;3.8584,3.1146,.2384;-1.015,.4499,-3.1652;-5.0798,-3.1936,.5112;2.5393,-1.766,-2.3313;3.215,3.93,1.3448;-.8391,.5024,2.5458;.8429,-.1062,2.5274;-.427,-1.0696,-1.7517;-1.9135,-1.4689,-2.6549;-3.1283,-4.1542,.5035;-3.3242,-2.9087,1.7513;2.4601,.1898,-3.2843;3.7064,.0355,-2.0334;4.6171,2.4331,.6311;4.3152,3.7551,-.5165;-.4372,.0452,-4.0017;-1.9284,.8992,-3.56;-.4191,1.2168,-2.6695;-5.5425,-3.9393,1.1647;-5.502,-2.2146,.7435;-5.3178,-3.4442,-.5249;1.5273,-2.0499,-2.6268;3.242,-2.2033,-3.0467;2.7435,-2.1764,-1.3412;2.4191,4.5633,.9472;2.7928,3.2852,2.1174;3.9717,4.5701,1.8077; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF161 gas 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 2708.7115721134 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 -0.0551996199 0.000000 3.141265 0.000000 3.459777 4.206942 0.000000 4.087682 3.477377 6.940358 0.000000 2.146525 3.752392 1.938032 5.897211 0.000000 3.764788 2.119940 5.988121 1.949747 4.976935 0.000000 3.039218 3.655142 2.957192 5.976092 1.598762 4.649227 0.000000 2.881093 5.220097 3.058500 6.800107 1.617833 6.098985 2.486902 0.000000 3.745588 2.908271 5.988662 3.035454 4.610246 1.610505 3.916385 5.476240 0.000000 5.290150 2.931262 7.033852 3.029566 6.211878 1.618047 5.624395 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8.486615 4.396803 8.236537 9.925490 5.764905 3.399797 5.950957 8.460698 10.878538 6.477628 2.143338 8.159150 11.995219 7.702531 1.093850 6.343029 5.672272 7.988954 9.540397 11.323540 10.448142 6.884759 5.948669 2.523457 2.486704 8.582604 8.780546 7.111133 12.780526 11.701024 12.488543 8.334526 8.365082 7.545773 1.775068 1.771056 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:-1.1332,-.2934,-1.372;1.055,-1.4256,.5767;-3.0899,-2.0955,.8402;2.8909,-.107,-2.0659;-2.5216,-.3344,.2646;2.424,.0072,-.1763;-1.8993,.5424,1.4478;-3.6361,.6783,-.3269;1.7555,1.3854,.3211;3.657,-.107,.8652;-.0242,-1.6715,-.8922;-1.389,1.897,1.2741;-4.6588,.2379,-1.2673;2.3859,2.6652,.014;4.8441,-.9178,.633;-.5524,2.2221,2.4915;-5.9875,.098,-.5518;1.5644,3.4017,-1.0252;4.5939,-2.3924,.8895;-.6242,-2.5495,-.6512;.5959,-1.8664,-1.7667;-.7829,1.928,.3671;-2.2469,2.565,1.1646;-4.6882,1.0069,-2.0407;-4.351,-.7058,-1.7253;2.4255,3.2005,.9642;3.4087,2.4986,-.3329;5.1916,-.741,-.3879;5.5751,-.509,1.3311;-.1856,3.2503,2.4165;-1.1431,2.1305,3.4051;.3045,1.55,2.5453;-6.7671,-.1744,-1.2696;-5.928,-.6792,.2119;-6.2674,1.0404,-.0759;.5481,3.5739,-.665;2.0221,4.3716,-1.2404;1.5156,2.8225,-1.9485;4.1915,-2.5488,1.8926;3.8909,-2.8065,.1647;5.5376,-2.9387,.8031; 0.3882678 0.1360811 0.1249729 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= 8.24D-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= 596 596 596 596 596 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.10646682398 -2933.10646682400 -0.000000000024 -2933.10646682 2 2.927106251210e+03 -1.236559662730e+04 3.796727536770e+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 4.6909 264.31 0.0077 0.000 97 102 -0.10163 99 102 -0.15391 101 102 0.64174 101 103 0.16993 -2932.93408005 2 Singlet-A 4.8026 258.16 0.0030 0.000 97 102 0.10158 99 102 0.48665 99 103 -0.13919 100 102 0.44885 3 Singlet-A 5.0135 247.30 0.0758 0.000 99 102 -0.41793 100 102 0.47473 100 103 0.13095 101 102 -0.19810 4 Singlet-A 5.1924 238.78 0.0005 0.000 97 102 0.25230 98 102 0.57134 99 103 0.13070 101 103 0.21227 5 Singlet-A 5.2768 234.96 0.0483 0.000 97 102 0.48763 98 102 -0.29787 100 102 -0.12415 100 103 0.15701 101 103 0.30247 6 Singlet-A 5.3330 232.48 0.0023 0.000 97 102 -0.35603 97 103 -0.11489 99 103 -0.10263 101 102 -0.18364 101 103 0.50654 7 Singlet-A 5.5057 225.19 0.0189 0.000 96 102 0.42321 97 103 -0.24372 99 102 -0.14218 99 103 -0.24864 100 103 -0.25528 101 103 -0.15102 101 104 -0.17994 101 105 0.10124 8 Singlet-A 5.5505 223.38 0.0019 0.000 98 102 0.18468 99 102 0.11960 99 103 -0.41834 100 102 -0.13157 100 103 0.44161 100 105 -0.10775 9 Singlet-A 5.5779 222.28 0.0062 0.000 96 102 -0.10960 99 103 -0.25633 100 103 -0.30417 101 104 0.44568 101 105 -0.24778 10 Singlet-A 5.5934 221.66 0.0276 0.000 96 102 0.39904 97 103 -0.13739 99 103 0.26393 99 104 -0.10843 100 103 0.18247 100 104 -0.16353 101 104 0.30937 101 105 -0.17374 PT15933.900S 2024-09-19T13:34:15.000 -88.87037 -88.86518 -88.81684 -88.81040 -77.19714 -77.19118 -19.16697 -19.16500 -19.16286 -19.15889 -10.24750 -10.24625 -10.24398 -10.24226 -10.23408 -10.17526 -10.17448 -10.16991 -10.16630 -7.95697 -7.95187 -7.90470 -7.89827 -6.67942 -6.67335 -5.92059 -5.91728 -5.91535 -5.91214 -5.91065 -5.90579 -5.86902 -5.86275 -5.86149 -5.86116 -5.85499 -5.85462 -4.84162 -4.84075 -4.83977 -4.83573 -4.83481 -4.83347 -1.08854 -1.08422 -1.04763 -1.04261 -0.83657 -0.80103 -0.78963 -0.77229 -0.76846 -0.75469 -0.73308 -0.71646 -0.67008 -0.65319 -0.64788 -0.63588 -0.63380 -0.57535 -0.56594 -0.53444 -0.53006 -0.51114 -0.50013 -0.49354 -0.49100 -0.48164 -0.46921 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0.97364 0.98242 0.99115 1.00274 1.00913 1.01232 1.02708 1.03282 1.05217 1.05682 1.06453 1.07450 1.08228 1.09015 1.10334 1.12474 1.13320 1.14096 1.14788 1.16494 1.18748 1.18843 1.19476 1.20594 1.22319 1.24207 1.24423 1.25147 1.26263 1.26850 1.27621 1.28425 1.29237 1.30648 1.31828 1.32197 1.33318 1.34401 1.37258 1.38540 1.42393 1.44069 1.45448 1.45731 1.46332 1.48196 1.50108 1.51711 1.52418 1.53050 1.53264 1.54137 1.54857 1.55056 1.55599 1.55962 1.56329 1.57109 1.57589 1.58450 1.58565 1.59625 1.60438 1.61786 1.62434 1.62779 1.63469 1.64504 1.64789 1.65134 1.66176 1.66611 1.67063 1.67999 1.68498 1.68877 1.69830 1.70714 1.71358 1.71658 1.73653 1.73862 1.75381 1.75731 1.76300 1.77122 1.77396 1.77738 1.78928 1.80072 1.80695 1.81316 1.81959 1.82339 1.82847 1.84219 1.84814 1.85730 1.86257 1.87864 1.88202 1.88688 1.89806 1.90922 1.92228 1.92461 1.94742 1.96410 1.96923 1.98467 1.99632 2.01250 2.02431 2.03038 2.03555 2.05168 2.05859 2.07115 2.08839 2.09421 2.10143 2.11870 2.12401 2.13710 2.16692 2.16929 2.17894 2.19417 2.22325 2.27378 2.28229 2.28939 2.30682 2.30946 2.31404 2.31614 2.35780 2.45704 2.45779 2.47099 2.47697 2.48207 2.48831 2.48946 2.49229 2.49352 2.50451 2.50909 2.52310 2.53496 2.53952 2.56853 2.57085 2.57522 2.57682 2.58483 2.59403 2.60289 2.61479 2.62043 2.62554 2.63184 2.63664 2.64073 2.65181 2.66013 2.68233 2.68663 2.70044 2.72672 2.74621 2.76684 2.77673 2.78809 2.79490 2.82639 2.83552 2.84396 2.85183 2.85708 2.86592 2.87472 2.87730 2.89550 2.90559 2.91555 2.92941 2.93453 2.96614 2.98153 2.98394 3.04007 3.04978 3.06361 3.09262 3.09686 3.10961 3.12374 3.21814 3.24019 3.25098 3.27503 3.28834 3.29160 3.31093 3.42069 3.44599 3.70569 3.79850 3.79901 3.80195 3.80524 3.80747 3.80870 3.81310 3.81841 3.82414 3.82681 3.83238 3.83583 3.96194 3.98574 3.98971 4.01161 4.21145 4.21259 4.22748 4.23646 5.05233 5.06498 5.07853 5.08841 5.09925 5.11237 5.15046 5.19665 5.45844 5.47106 5.49886 5.50192 7.16433 7.19561 7.93793 7.95269 7.98053 8.00157 13.94509 13.97163 13.97855 13.98498 14.00076 14.02307 17.35643 17.36619 17.38092 17.38724 17.39632 17.41357 17.41890 17.46613 17.50251 17.51384 17.51856 17.54470 23.78426 23.83177 23.83975 23.84596 23.86267 23.96385 23.96815 23.97259 23.98722 49.89321 49.89928 49.90552 49.91147 163.29139 163.33233 189.12735 189.14659 189.17903 189.19866 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 0.782991 0.881866 0.090213 0.034143 -1.068268 -0.982778 0.121097 -0.030402 0.169904 0.050597 -1.107560 -0.054618 -0.082598 -0.350770 -0.208291 -0.599962 -0.565970 -0.431812 -0.538265 0.266770 0.265290 0.152519 0.179112 0.168050 0.199881 0.177039 0.211203 0.186615 0.165433 0.139087 0.158276 0.194906 0.144214 0.176692 0.152289 0.138428 0.146435 0.182305 0.160261 0.180558 0.145119 -0.00000 1.7163 2.9552 -0.5625 3.4634 -144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757 10.7331 2.4148 -13.1479 -7.1122 14.6060 3.9757 21.4051 45.0630 13.3863 34.2410 11.6382 -7.3384 -13.4282 9.6081 2.4754 -12.1446 -7819.5914 -2384.3867 -1511.5777 -189.5969 326.0906 9.7798 18.4313 62.8482 15.4234 -1818.9313 -1712.0716 -654.8107 -13.5717 9.7195 -25.3526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Ethion CONF161gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.1064668 RMSD=4.742e-09 PG=C01 [X(C9H22O4P2S4)] 0 -0.5156197518 -1.3923050544 1.0713387814 0 0.4015071807 1.604774264 0.861719314 0 -3.5357092323 0.2497471887 1.4622129691 0 3.3835086767 -0.1659332695 1.1155097388 0 -2.4190906304 -0.7996381942 0.2756538748 0 2.2311365151 0.9540436979 0.011335133 0 -2.1538791887 -0.086666407 -1.1305379605 0 -2.9540047595 -2.2501408038 -0.20109752 0 1.7326799598 0.3236113614 -1.3843090587 0 2.8834310874 2.3382093897 -0.5146617864 0 -0.0192645255 0.1570531873 1.9153050015 0 -1.3383852695 -0.6627161711 -2.1929278789 0 -3.5794015086 -3.1856862955 0.7250093351 0 2.6926887115 -0.2582920518 -2.3167584724 0 3.8583946453 3.1145830596 0.2383801673 0 -1.0149792151 0.4498787258 -3.1651782972 0 -5.0798238684 -3.19362352 0.5112120881 0 2.5393182831 -1.7660458003 -2.3313039624 0 3.2150162635 3.9299826181 1.3447631434 0 -0.8390507 0.5023880086 2.5458468574 0 0.8428598374 -0.1061643726 2.5273956786 0 -0.4269674751 -1.0696209661 -1.7517344135 0 -1.9134936556 -1.4689305979 -2.65490973 0 -3.1282758524 -4.1541764771 0.5034997972 0 -3.3241637873 -2.9086512271 1.7512687962 0 2.4600701392 0.189775989 -3.2842998166 0 3.7063575796 0.0355134807 -2.0334477176 0 4.6171138003 2.4330521917 0.6310541553 0 4.3152421991 3.7551374422 -0.5164679083 0 -0.4371543977 0.0452157686 -4.0017378394 0 -1.9284259801 0.8991585289 -3.5599577295 0 -0.4191300077 1.2167944636 -2.6694674951 0 -5.5424908467 -3.9392844227 1.1646632843 0 -5.501988383 -2.214567254 0.7435076124 0 -5.317777236 -3.4442464786 -0.5248499839 0 1.5272786303 -2.0499395306 -2.6268394456 0 3.2420423013 -2.2032533696 -3.0466552537 0 2.7434678456 -2.1763983881 -1.3412113524 0 2.4191074651 4.5632678314 0.9472083618 0 2.7928094687 3.2851582189 2.1173674842 0 3.9716710627 4.570071544 1.8076531667 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 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:-.5156,-1.3923,1.0713;.4015,1.6048,.8617;-3.5357,.2497,1.4622;3.3835,-.1659,1.1155;-2.4191,-.7996,.2757;2.2311,.954,.0113;-2.1539,-.0867,-1.1305;-2.954,-2.2501,-.2011;1.7327,.3236,-1.3843;2.8834,2.3382,-.5147;-.0193,.1571,1.9153;-1.3384,-.6627,-2.1929;-3.5794,-3.1857,.725;2.6927,-.2583,-2.3168;3.8584,3.1146,.2384;-1.015,.4499,-3.1652;-5.0798,-3.1936,.5112;2.5393,-1.766,-2.3313;3.215,3.93,1.3448;-.8391,.5024,2.5458;.8429,-.1062,2.5274;-.427,-1.0696,-1.7517;-1.9135,-1.4689,-2.6549;-3.1283,-4.1542,.5035;-3.3242,-2.9087,1.7513;2.4601,.1898,-3.2843;3.7064,.0355,-2.0334;4.6171,2.4331,.6311;4.3152,3.7551,-.5165;-.4372,.0452,-4.0017;-1.9284,.8992,-3.56;-.4191,1.2168,-2.6695;-5.5425,-3.9393,1.1647;-5.502,-2.2146,.7435;-5.3178,-3.4442,-.5249;1.5273,-2.0499,-2.6268;3.242,-2.2033,-3.0467;2.7435,-2.1764,-1.3412;2.4191,4.5633,.9472;2.7928,3.2852,2.1174;3.9717,4.5701,1.8077; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Ethion CONF161 gas 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 2708.7115721134 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 -0.0551996199 0.000000 3.141265 0.000000 3.459777 4.206942 0.000000 4.087682 3.477377 6.940358 0.000000 2.146525 3.752392 1.938032 5.897211 0.000000 3.764788 2.119940 5.988121 1.949747 4.976935 0.000000 3.039218 3.655142 2.957192 5.976092 1.598762 4.649227 0.000000 2.881093 5.220097 3.058500 6.800107 1.617833 6.098985 2.486902 0.000000 3.745588 2.908271 5.988662 3.035454 4.610246 1.610505 3.916385 5.476240 0.000000 5.290150 2.931262 7.033852 3.029566 6.211878 1.618047 5.624395 7.431483 2.477725 0.000000 1.832801 1.839290 3.546726 3.510393 3.059882 3.053621 3.727350 4.345854 3.739586 4.368961 0.000000 3.444514 4.183253 4.361293 5.786954 2.698253 4.496018 1.457922 3.016211 3.325379 5.444802 4.392002 0.000000 3.566920 6.230155 3.513913 7.599573 2.690997 7.170010 3.883181 1.457409 6.706907 8.591764 5.026459 4.461153 0.000000 4.801920 4.338577 7.302854 3.502317 5.757078 2.665109 4.992574 6.350483 1.459346 3.166347 5.043567 4.053202 7.560496 0.000000 6.335445 3.823368 8.023579 3.428799 7.397928 2.714304 6.947616 8.682292 3.865399 1.456153 5.157063 6.869190 9.759663 4.389065 0.000000 4.646620 4.422230 5.273223 6.168485 3.920733 4.569648 2.392642 4.453729 3.276747 5.078251 5.185413 1.512524 5.909920 3.868866 6.514187 0.000000 4.938669 7.293317 3.891721 9.008889 3.586942 8.420402 4.572710 2.432417 7.897731 9.750232 6.229588 5.264620 1.515599 8.776420 10.943476 6.581331 0.000000 4.588061 5.111562 7.440440 3.892755 5.684716 3.603029 5.127207 5.911745 2.431899 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0.3882678 0.1360811 0.1249729 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= 5.30D-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 1061 1061 1061 1061 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11207413243 -2933.22720811896 -0.115133986530 -2933.21828778014 0.008920338820 -2933.23187840915 -0.013590629011 -2933.23215028981 -0.000271880665 -2933.23218491313 -0.000034623318 -2933.23218635393 -0.000001440797 -2933.23218656142 -0.000000207490 -2933.23218658095 -0.000000019533 -2933.23218658311 -0.000000002162 -2933.23218658333 -0.000000000220 -2933.23218658 11 2.926678586015e+03 -1.236630543631e+04 3.797738291217e+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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0.90973 0.91505 0.92286 0.92911 0.93452 0.93553 0.94150 0.94541 0.95534 0.95641 0.96501 0.97170 0.98440 0.98920 0.99609 1.00125 1.00398 1.00781 1.01368 1.02182 1.02691 1.02987 1.03295 1.03916 1.04575 1.05189 1.05726 1.06778 1.07030 1.07179 1.07480 1.08463 1.08760 1.08879 1.09399 1.09909 1.10248 1.10451 1.10777 1.10978 1.11768 1.11992 1.12270 1.12491 1.12966 1.12984 1.13774 1.14060 1.14456 1.14471 1.15217 1.15466 1.15937 1.16304 1.16803 1.17235 1.17601 1.17890 1.18001 1.18408 1.18715 1.19333 1.19609 1.20409 1.20895 1.20976 1.21456 1.21554 1.22215 1.22462 1.23531 1.23784 1.24122 1.24534 1.24649 1.25135 1.25438 1.25757 1.26642 1.27141 1.27504 1.28112 1.28372 1.28490 1.29065 1.29615 1.30087 1.30459 1.31056 1.31414 1.32106 1.32180 1.32873 1.33143 1.33813 1.34573 1.34668 1.35328 1.35594 1.35981 1.36353 1.36767 1.37005 1.37176 1.38093 1.38527 1.39179 1.39985 1.40131 1.40757 1.40986 1.41478 1.42393 1.42535 1.43190 1.43478 1.44371 1.44592 1.45747 1.46750 1.47114 1.47666 1.47988 1.48324 1.49082 1.49687 1.50595 1.50955 1.52207 1.52581 1.53404 1.53895 1.53939 1.54422 1.55056 1.56106 1.57289 1.57908 1.59108 1.60047 1.60769 1.61411 1.61802 1.62428 1.64140 1.64605 1.65339 1.65992 1.67379 1.67985 1.68036 1.68287 1.69737 1.71591 1.71769 1.72594 1.72990 1.73739 1.74542 1.75799 1.75950 1.76622 1.77713 1.78972 1.79647 1.79849 1.80347 1.80627 1.81639 1.82158 1.83767 1.84124 1.85056 1.86675 1.86915 1.87337 1.88606 1.88902 1.89238 1.89967 1.91339 1.91795 1.92251 1.92712 1.93860 1.94277 1.94863 1.95701 1.96838 1.97625 1.99159 1.99521 2.00241 2.02229 2.02337 2.03578 2.04325 2.04540 2.05136 2.05990 2.06311 2.06946 2.07539 2.09148 2.09253 2.09811 2.10553 2.11370 2.12153 2.12219 2.13475 2.14600 2.15705 2.16279 2.17208 2.17738 2.18668 2.19582 2.20246 2.20929 2.21730 2.21871 2.22696 2.22869 2.23211 2.24479 2.25320 2.25806 2.27061 2.27828 2.28579 2.29267 2.29932 2.30380 2.31279 2.31580 2.31746 2.34315 2.34698 2.35536 2.36014 2.36836 2.38162 2.39303 2.42796 2.45887 2.47315 2.49123 2.49524 2.49730 2.50348 2.52817 2.53449 2.54534 2.57648 2.58527 2.64615 2.65981 2.67050 2.68135 2.70093 2.70934 2.72954 2.76199 2.78525 2.79763 2.81569 2.83099 2.85729 2.86087 2.88627 2.89436 2.89898 2.90540 2.91106 2.91821 2.92580 2.93124 2.93931 2.94613 2.95205 2.95412 2.96999 2.97987 3.00104 3.00433 3.03576 3.04284 3.04716 3.05477 3.06302 3.08026 3.09231 3.10036 3.10844 3.11379 3.11456 3.12023 3.13059 3.13609 3.14964 3.16057 3.17793 3.18429 3.19683 3.20124 3.20680 3.21693 3.22854 3.23084 3.23834 3.24277 3.25151 3.25817 3.26338 3.27842 3.28130 3.29009 3.29691 3.30795 3.31536 3.32289 3.33180 3.33574 3.34440 3.37158 3.38012 3.38377 3.38967 3.41118 3.41929 3.42439 3.44936 3.46602 3.53739 3.54318 3.56614 3.56799 3.58417 3.59109 3.59810 3.60552 3.61935 3.63507 3.64239 3.65018 3.65431 3.67135 3.67200 3.68293 3.69078 3.69599 3.71499 3.76190 3.76988 3.81171 3.82416 3.82789 3.83255 3.83956 3.84285 3.85451 3.85801 3.86033 3.87274 3.87752 3.89589 3.92449 3.93572 3.94377 3.95296 3.97799 4.06969 4.07913 4.09200 4.10468 4.13877 4.14427 4.14865 4.15095 4.19704 4.20716 4.22686 4.23702 4.24167 4.26082 4.27269 4.28785 4.29029 4.29862 4.30014 4.30444 4.30946 4.31567 4.31820 4.32091 4.33176 4.33582 4.33642 4.33999 4.35361 4.36636 4.37188 4.37591 4.39163 4.39414 4.39791 4.40819 4.42134 4.42235 4.43439 4.44636 4.46448 4.47089 4.48854 4.49064 4.50217 4.51084 4.51565 4.52436 4.53473 4.55639 4.56739 4.57046 4.58356 4.59109 4.59875 4.60422 4.60854 4.62363 4.63895 4.64328 4.65426 4.67032 4.67626 4.68335 4.68914 4.70210 4.71086 4.73465 4.73781 4.74764 4.74861 4.75972 4.77037 4.79243 4.80441 4.81319 4.82610 4.84319 4.85115 4.88292 4.88568 4.89399 4.90377 4.91461 4.98756 5.01737 5.11375 5.11842 5.14024 5.14881 5.16694 5.16910 5.18441 5.20175 5.21234 5.21612 5.23079 5.24103 5.26751 5.30286 5.31078 5.31295 5.33525 5.34625 5.35588 5.37879 5.41145 5.41654 5.43559 5.44906 5.47954 5.48419 5.49669 5.51236 5.52372 5.53010 5.53831 5.55619 5.57649 5.58091 5.58420 5.61444 5.64293 5.68299 5.68763 5.70074 5.70247 5.71381 5.72157 5.74783 5.75337 5.76283 5.77033 5.78525 5.80495 5.80940 5.81815 5.83623 5.84889 5.86968 5.89070 5.91920 5.93050 5.96001 5.98700 5.99684 6.28358 6.29389 6.35135 6.36101 6.39368 6.41603 7.15935 7.17736 7.19241 7.19745 7.20061 7.20161 7.20628 7.21860 7.22262 7.22982 7.38314 7.39260 7.39954 7.44060 7.45551 7.45811 7.46231 7.46619 7.47366 7.59253 7.69546 7.70576 7.71408 7.75303 7.78408 7.88033 7.88335 7.89415 7.89653 7.95161 7.95546 7.95890 7.98039 8.03958 8.05770 8.16158 8.19574 8.21434 8.21893 8.22248 8.23298 8.23848 8.24150 8.25634 8.27043 8.28108 8.30800 8.37188 8.38257 8.38952 8.42395 14.22946 14.25075 14.27006 14.28441 14.30306 14.31669 14.38809 14.39648 14.41232 14.42713 14.43476 14.44025 14.46173 14.47321 14.49456 14.53474 14.54153 14.54928 14.69397 14.69823 14.76421 14.80528 14.88919 14.91766 14.93156 14.93450 17.48304 17.49281 17.51000 17.51201 17.52494 17.59107 17.74022 17.75338 17.81615 17.84265 17.91093 17.91464 24.00591 24.22539 24.22585 24.23163 24.25707 24.47534 24.48411 24.48776 24.51105 50.16608 50.17238 50.17425 50.19709 164.08546 164.11998 189.32639 189.38208 189.39862 189.42489 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 -0.186235 -0.175124 -0.605788 -0.572992 0.638794 0.526373 -0.430218 -0.412731 -0.162324 -0.453964 -0.285374 0.101891 0.250577 0.061368 0.088712 -0.583444 -0.607047 -0.543546 -0.502546 0.233280 0.234925 0.231319 0.167218 0.154145 0.179118 0.161898 0.178732 0.187050 0.156542 0.150669 0.146697 0.191523 0.150111 0.179800 0.151229 0.168132 0.149596 0.186247 0.156090 0.186485 0.152812 -0.00000 1.5801 3.0494 -0.3114 3.4486 -144.5850 -152.2090 -166.7888 -7.1199 14.3788 3.8190 9.9426 2.3186 -12.2612 -7.1199 14.3788 3.8190 18.8417 43.3586 14.1506 32.4857 13.3462 -5.0373 -13.0447 9.5797 2.4071 -11.8440 -7824.9906 -2385.2537 -1505.3630 -181.1048 315.6965 7.8892 18.2365 59.8632 14.7389 -1814.2268 -1703.9771 -653.0291 -12.2742 9.3224 -23.5570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Ethion CONF161 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.2321866 RMSD=7.937e-09 Dipole=0.8605731,-0.4098718,-0.9655276 Quadrupole=-5.7389589,4.5064612,1.2324977,13.4107351,-2.9714403,2.159459 PG=C01 [X(C9H22O4P2S4)] 0 -0.5156197518 -1.3923050544 1.0713387814 0 0.4015071807 1.604774264 0.861719314 0 -3.5357092323 0.2497471887 1.4622129691 0 3.3835086767 -0.1659332695 1.1155097388 0 -2.4190906304 -0.7996381942 0.2756538748 0 2.2311365151 0.9540436979 0.011335133 0 -2.1538791887 -0.086666407 -1.1305379605 0 -2.9540047595 -2.2501408038 -0.20109752 0 1.7326799598 0.3236113614 -1.3843090587 0 2.8834310874 2.3382093897 -0.5146617864 0 -0.0192645255 0.1570531873 1.9153050015 0 -1.3383852695 -0.6627161711 -2.1929278789 0 -3.5794015086 -3.1856862955 0.7250093351 0 2.6926887115 -0.2582920518 -2.3167584724 0 3.8583946453 3.1145830596 0.2383801673 0 -1.0149792151 0.4498787258 -3.1651782972 0 -5.0798238684 -3.19362352 0.5112120881 0 2.5393182831 -1.7660458003 -2.3313039624 0 3.2150162635 3.9299826181 1.3447631434 0 -0.8390507 0.5023880086 2.5458468574 0 0.8428598374 -0.1061643726 2.5273956786 0 -0.4269674751 -1.0696209661 -1.7517344135 0 -1.9134936556 -1.4689305979 -2.65490973 0 -3.1282758524 -4.1541764771 0.5034997972 0 -3.3241637873 -2.9086512271 1.7512687962 0 2.4600701392 0.189775989 -3.2842998166 0 3.7063575796 0.0355134807 -2.0334477176 0 4.6171138003 2.4330521917 0.6310541553 0 4.3152421991 3.7551374422 -0.5164679083 0 -0.4371543977 0.0452157686 -4.0017378394 0 -1.9284259801 0.8991585289 -3.5599577295 0 -0.4191300077 1.2167944636 -2.6694674951 0 -5.5424908467 -3.9392844227 1.1646632843 0 -5.501988383 -2.214567254 0.7435076124 0 -5.317777236 -3.4442464786 -0.5248499839 0 1.5272786303 -2.0499395306 -2.6268394456 0 3.2420423013 -2.2032533696 -3.0466552537 0 2.7434678456 -2.1763983881 -1.3412113524 0 2.4191074651 4.5632678314 0.9472083618 0 2.7928094687 3.2851582189 2.1173674842 0 3.9716710627 4.570071544 1.8076531667