Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization prothiocarb CONF8 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 52 52 380 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C8H18N2OS)] C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 172.16339999999997 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8766,.8021,-.7347;-1.8054,-1.7288,.0716;2.496,.8332,-.0435;.1754,-.7792,-.5256;2.1023,-1.4758,.8489;3.097,-.4354,.3433;1.0492,-1.876,-.1795;1.9966,1.5802,1.0928;3.4132,1.6332,-.8249;-1.1537,-.7922,-.3229;-3.6049,.497,-.2848;-3.8762,.6154,1.2025;2.6742,-2.3673,1.12;1.6111,-1.1455,1.7672;3.5946,-.8466,-.5403;3.8876,-.2873,1.099;.4382,-2.6918,.2027;1.5455,-2.2471,-1.0827;2.7862,1.8377,1.8153;1.2254,1.0206,1.6207;1.5377,2.508,.7509;4.3216,1.9183,-.2724;2.9214,2.5499,-1.1516;3.7219,1.0878,-1.7173;.6513,.0851,-.7577;-4.1729,1.2384,-.8481;-3.8847,-.4852,-.663;-4.9385,.468,1.4046;-3.3238,-.1389,1.7587;-3.5948,1.5978,1.5797; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484664/Gau-201177.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484664/" 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 prothiocarb CONF8 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 -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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.7984 1.8117 1.2073 1.4561 1.4486 1.4464 1.4444 1.3445 1.0136 1.5256 1.5254 1.0933 1.0926 1.0943 1.1036 1.0885 1.0954 1.1008 1.0893 1.0901 1.1007 1.0904 1.0905 1.5165 1.0907 1.0891 1.0914 1.0878 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 100.2131 112.5304 111.3234 110.9241 123.6789 114.7316 120.4559 113.9334 107.2894 111.4391 108.328 109.6027 105.8572 114.3971 107.4897 111.1422 107.925 109.3721 106.1172 112.3307 108.2791 109.5005 110.3303 109.3878 106.8562 112.8418 111.0524 109.7514 108.0571 107.9828 106.9328 113.2934 109.9259 110.1771 107.7534 107.8604 107.6381 123.0623 110.7522 126.1839 113.6433 104.7192 108.1042 111.1158 111.4091 107.4541 110.1925 110.8853 111.3334 107.8127 108.0053 108.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 3.2301 -177.2064 80.1285 -158.4307 -44.0902 69.7436 -170.4384 -54.7219 -165.0176 -45.1995 70.5169 60.7941 -60.708 -178.7291 -64.6622 173.8357 55.8146 -62.7192 176.6709 58.2085 63.411 -57.1989 -175.6613 -118.9572 3.132 119.2956 48.8843 170.9734 -72.8629 174.654 -5.7994 7.4758 -172.9776 61.038 -58.5364 -173.5612 -179.0634 61.3623 -53.6625 -63.6167 176.809 61.7842 -65.0237 174.0596 56.7877 175.6649 54.7482 -62.5237 60.6075 -60.3092 -177.5811 177.3373 -63.375 57.5215 59.5367 178.8244 -60.2791 -60.2503 59.0374 179.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 392 A 380 A 590 392 862.3647911455 30 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= 380 RedAO= T EigKep= 1.93D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 25 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00453 0.00529 0.00540 0.00582 0.00653 0.00935 0.00994 0.01069 0.01933 0.02288 0.02802 0.03925 0.04298 0.04546 0.04967 0.05069 0.05091 0.05549 0.05678 0.05719 0.05821 0.06272 0.07246 0.07295 0.07576 0.07662 0.08573 0.09558 0.10036 0.11609 0.12439 0.13123 0.13906 0.14011 0.14354 0.15121 0.15924 0.15996 0.16001 0.16012 0.16026 0.16069 0.16129 0.16815 0.17401 0.17473 0.20075 0.22021 0.22270 0.22834 0.23472 0.24541 0.25586 0.26236 0.29074 0.30089 0.30570 0.33048 0.33478 0.33606 0.34141 0.34302 0.34396 0.34483 0.34621 0.34662 0.34721 0.34760 0.34794 0.34847 0.34868 0.34911 0.35091 0.35128 0.37309 0.38569 0.39223 0.40255 0.42299 0.45782 0.52796 0.55131 1.00365 -4.24239605e-10 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 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 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 3.45284 3.46957 2.29720 2.78214 2.76576 2.76057 2.76175 2.56401 1.92084 2.89850 2.90027 2.07060 2.06714 2.06981 2.09036 2.05933 2.07014 2.08712 2.06051 2.06295 2.08811 2.06420 2.06460 2.88237 2.06407 2.06030 2.06950 2.06197 2.06493 1.72146 1.95887 1.93719 1.93467 2.12257 1.98895 2.06851 1.98615 1.87647 1.94064 1.89495 1.90552 1.85475 1.99834 1.87047 1.92881 1.88902 1.91000 1.86146 1.96326 1.87721 1.89074 1.92939 1.91827 1.88256 1.95818 1.92973 1.91138 1.89445 1.89449 1.87333 1.96460 1.91486 1.91861 1.88742 1.88943 1.88701 2.13575 1.95216 2.19506 1.98578 1.82340 1.86262 1.95041 1.94110 1.89377 1.91936 1.92512 1.94270 1.88553 1.89018 1.89965 0.13369 -3.02914 1.35200 -2.79952 -0.79550 1.20816 -2.97988 -0.95809 -2.89932 -0.80417 1.21762 1.04541 -1.07216 -3.13290 -1.13169 3.03392 0.97318 -1.08210 3.09853 1.02562 1.10723 -0.99533 -3.06824 -1.72504 0.40359 2.43417 0.93657 3.06520 -1.18741 2.97051 -0.19320 0.32984 -2.83386 1.04092 -1.04387 -3.06603 3.14016 1.05538 -0.96679 -1.11950 3.07890 1.05673 -1.15784 3.02657 0.95041 3.03654 0.93777 -1.13840 1.02149 -1.07728 3.12974 3.11729 -1.08802 1.02252 1.05742 3.13529 -1.03736 -1.06192 1.01595 3.12649 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00004 0.00003 0.00005 0.00000 -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 0.00002 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 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00045 -0.00045 -0.00045 -0.00018 -0.00018 -0.00018 0.00012 0.00012 -0.00015 -0.00015 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00005 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00005 -0.00001 0.00002 -0.00008 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00006 0.00007 0.00007 0.00006 0.00007 0.00006 0.00004 0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00006 0.00003 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00004 0.00004 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00047 -0.00047 -0.00047 -0.00013 -0.00013 -0.00012 0.00012 0.00014 -0.00023 -0.00021 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 3.45283 3.46958 2.29721 2.78213 2.76576 2.76057 2.76174 2.56400 1.92084 2.89850 2.90026 2.07060 2.06714 2.06981 2.09036 2.05933 2.07014 2.08712 2.06051 2.06295 2.08810 2.06420 2.06460 2.88238 2.06406 2.06030 2.06950 2.06198 2.06493 1.72146 1.95886 1.93720 1.93467 2.12263 1.98899 2.06857 1.98615 1.87647 1.94064 1.89495 1.90552 1.85476 1.99834 1.87048 1.92881 1.88901 1.91000 1.86146 1.96325 1.87721 1.89077 1.92939 1.91826 1.88256 1.95819 1.92972 1.91138 1.89444 1.89448 1.87334 1.96460 1.91486 1.91861 1.88743 1.88944 1.88701 2.13575 1.95216 2.19506 1.98577 1.82341 1.86261 1.95041 1.94109 1.89378 1.91936 1.92512 1.94269 1.88554 1.89018 1.89965 0.13367 -3.02915 1.35204 -2.79948 -0.79545 1.20818 -2.97986 -0.95807 -2.89929 -0.80415 1.21764 1.04541 -1.07216 -3.13291 -1.13170 3.03392 0.97317 -1.08213 3.09851 1.02559 1.10720 -0.99535 -3.06827 -1.72551 0.40312 2.43370 0.93644 3.06507 -1.18753 2.97063 -0.19306 0.32961 -2.83407 1.04094 -1.04385 -3.06601 3.14018 1.05539 -0.96677 -1.11948 3.07892 1.05675 -1.15784 3.02658 0.95043 3.03654 0.93778 -1.13837 1.02149 -1.07727 3.12976 3.11735 -1.08795 1.02258 1.05747 3.13535 -1.03730 -1.06187 1.01600 3.12654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001368 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.638538e-10 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8272 1.836 1.2156 1.4722 1.4636 1.4608 1.4615 1.3568 1.0165 1.5338 1.5348 1.0957 1.0939 1.0953 1.1062 1.0897 1.0955 1.1045 1.0904 1.0917 1.105 1.0923 1.0925 1.5253 1.0923 1.0903 1.0951 1.0911 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.6325 112.2347 110.993 110.8485 121.6144 113.9587 118.5169 113.7978 107.5139 111.1908 108.5727 109.1783 106.2695 114.4966 107.1699 110.5126 108.2326 109.4352 106.6537 112.4868 107.5563 108.3316 110.5456 109.9086 107.8628 112.1956 110.5651 109.5139 108.5438 108.5461 107.334 112.5635 109.7135 109.9282 108.1414 108.2565 108.118 122.3694 111.8506 125.7675 113.7767 104.4733 106.72 111.7504 111.2166 108.505 109.9715 110.3014 111.3083 108.0329 108.2992 108.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 7.6598 -173.5571 77.4637 -160.4007 -45.5789 69.2224 -170.7346 -54.8946 -166.1186 -46.0756 69.7644 59.8976 -61.4304 -179.5019 -64.8412 173.8309 55.7593 -61.9996 177.5329 58.7636 63.4395 -57.028 -175.7974 -98.8375 23.1242 139.4676 53.6615 175.6232 -68.0333 170.1975 -11.0693 18.8987 -162.368 59.6403 -59.8092 -175.6708 179.918 60.4686 -55.3931 -64.1426 176.408 60.5463 -66.3395 173.4098 54.4542 173.9807 53.73 -65.2256 58.527 -61.7237 179.3207 178.6078 -62.3388 58.586 60.5855 179.6389 -59.4363 -60.8436 58.2098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0278509854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 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1.776166 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.917,-.7313,-.9474;1.7629,1.7026,.1694;-2.3674,-.7913,-.067;-.1553,.9149,-.8035;-1.9163,1.5208,.8515;-2.9471,.451,.4698;-1.0347,1.9769,-.3191;-1.6465,-1.5525,.9542;-3.3927,-1.6152,-.7026;1.1454,.8403,-.4246;3.5347,-.539,-.1007;3.4824,-.822,1.3972;-2.4669,2.3882,1.2324;-1.2772,1.1795,1.671;-3.5995,.8652,-.3065;-3.5914,.2328,1.3421;-.4048,2.8143,-.0198;-1.6635,2.3102,-1.1519;-2.2999,-1.8453,1.7951;-.8133,-.9704,1.3488;-1.2289,-2.4569,.5078;-4.1771,-1.9374,.0058;-2.9336,-2.509,-1.1313;-3.8702,-1.0573,-1.5115;-.6407,.0549,-1.0443;4.1991,-1.2327,-.6207;3.8733,.4783,-.2985;4.481,-.7136,1.8334;2.8182,-.1127,1.8935;3.1287,-1.8363,1.5975; 1.2307304 0.4333298 0.3783626 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 -1.23973947e+00 -5.26632100e-01 1.92224131e-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 16 8 7 7 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 0.001496745 0.011192696 -0.005939909 -0.008696064 -0.012334444 0.005348917 -0.003079982 0.000175536 -0.002757191 0.004688491 0.001835624 -0.002790590 0.000878412 -0.002263380 0.003665670 0.004242986 -0.005986594 0.000276325 0.002461500 -0.007338932 0.000069835 -0.005446941 0.004248825 0.005738744 0.003170867 0.004337239 -0.006742964 0.002863351 0.004799887 -0.001789511 -0.006216437 -0.000783025 -0.001030921 -0.001414377 -0.000262434 0.003825250 0.000770863 -0.001556715 0.000321604 -0.000717535 0.001012804 0.000559389 0.000259154 -0.000190525 -0.001008538 0.001201810 0.001213123 0.001596400 -0.001932592 -0.000174742 0.000410416 0.000814960 -0.000266478 -0.001660113 0.002663225 0.000075334 0.001279358 -0.000694499 -0.001114411 0.000086268 -0.000561973 0.001281677 -0.000801604 0.002097463 0.000174952 0.002459995 -0.000846164 0.001419003 -0.000336783 0.000358384 -0.001065598 -0.001282374 0.000911018 0.002046394 -0.000014164 -0.000260577 0.001402158 -0.000944277 0.001288301 -0.001817622 -0.000071837 -0.002605832 -0.000450052 0.000330044 0.001609005 -0.001845024 0.000556095 0.000696436 0.002234725 0.000646468 0.012334444 0.003213775 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.827847363463 -898.827853832507 -0.000006469044 -898.827853862415 -0.000000029908 -898.827853919621 -0.000000057206 -898.827853923400 -0.000000003779 -898.827853924472 -0.000000001072 -898.827853924550 -0.000000000078 -898.827853924569 -0.000000000019 -898.827853925 8 8.960103400948e+02 -3.844350325899e+03 1.183447133922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 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) PT33848.700S 2024-09-11T06:00:55.000 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 S O N N 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 0.277013 -0.320598 -0.087061 -0.019007 -0.250057 -0.279499 -0.310787 -0.434448 -0.305628 -0.296693 -0.256502 -0.590528 0.153095 0.154134 0.139979 0.136305 0.191908 0.145541 0.131215 0.152458 0.149784 0.123001 0.139074 0.138169 0.310738 0.167788 0.197648 0.133150 0.167137 0.142674 -0.00000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20884 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89040 -5.88478 -1.04946 -0.94227 -0.92521 -0.80304 -0.78697 -0.72382 -0.71944 -0.69433 -0.64533 -0.60650 -0.58470 -0.58206 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37226 -0.35771 -0.35292 -0.34892 -0.32845 -0.27039 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01757 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08049 0.08380 0.08955 0.09291 0.09421 0.10120 0.10584 0.10706 0.11310 0.11959 0.12379 0.12603 0.13147 0.13697 0.13925 0.14472 0.15174 0.15387 0.16650 0.16861 0.17341 0.17908 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22461 0.22534 0.23380 0.23540 0.24197 0.24607 0.25217 0.25673 0.26374 0.26642 0.26985 0.27943 0.28179 0.28813 0.29631 0.30044 0.30731 0.30918 0.31523 0.32513 0.32857 0.34281 0.34556 0.35080 0.35601 0.36659 0.36987 0.37408 0.38051 0.38846 0.40121 0.42275 0.42861 0.44510 0.44653 0.45823 0.47933 0.49503 0.50740 0.51120 0.52274 0.53366 0.54090 0.55158 0.55766 0.56283 0.56757 0.57610 0.59078 0.59673 0.60460 0.62023 0.63213 0.63298 0.65170 0.66098 0.66701 0.66909 0.67012 0.68455 0.68817 0.69566 0.70720 0.71027 0.71872 0.72121 0.72425 0.73127 0.73710 0.74301 0.75381 0.76237 0.77461 0.79228 0.79370 0.83253 0.84319 0.85099 0.85957 0.87246 0.88708 0.90011 0.90396 0.92647 0.93834 0.95535 0.97067 0.98769 1.00332 1.03716 1.03973 1.05257 1.08354 1.09237 1.09984 1.11202 1.12509 1.14770 1.16540 1.19333 1.20434 1.20568 1.23652 1.25098 1.28371 1.30834 1.33840 1.35217 1.37235 1.38906 1.39997 1.42184 1.44451 1.45600 1.46950 1.47857 1.48959 1.50992 1.52747 1.53949 1.54242 1.54686 1.55263 1.56894 1.57768 1.58395 1.59879 1.60504 1.60859 1.61688 1.62321 1.62502 1.64587 1.65300 1.65779 1.66949 1.68317 1.69215 1.70829 1.71188 1.73242 1.73509 1.75058 1.75718 1.76978 1.77518 1.78272 1.78628 1.79973 1.81073 1.83687 1.84736 1.85874 1.87197 1.89162 1.91827 1.95446 1.96188 1.99007 2.01125 2.02470 2.03218 2.03476 2.06002 2.06638 2.07557 2.09860 2.11753 2.12285 2.14870 2.16192 2.17059 2.17966 2.20125 2.26629 2.28008 2.29305 2.30057 2.30698 2.34785 2.39363 2.42005 2.44272 2.44893 2.45389 2.46706 2.47291 2.49432 2.49862 2.51202 2.52066 2.52430 2.55221 2.55884 2.58047 2.58350 2.59283 2.59845 2.60128 2.62298 2.62836 2.63671 2.64684 2.66931 2.66983 2.68288 2.69161 2.70765 2.71160 2.74406 2.75201 2.77447 2.80112 2.81710 2.82460 2.83355 2.84551 2.86206 2.87531 2.88970 2.90677 2.93235 2.96818 2.97710 3.00560 3.06005 3.08471 3.09854 3.13845 3.16124 3.19362 3.29108 3.34350 3.37216 3.42639 3.51920 3.54516 3.61017 3.64548 3.70893 3.75509 3.76556 3.76935 3.78708 3.80520 3.80603 3.81595 3.82747 3.83454 3.86306 3.94629 4.02987 4.10219 4.16278 4.22541 4.34616 4.81775 4.85242 4.85639 4.91840 5.09052 5.24890 5.75883 7.94458 17.35115 17.48683 17.50542 23.82274 23.85007 23.86234 23.90436 23.92105 23.93146 23.96041 23.96536 35.51032 35.59483 49.99828 189.11235 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 S O N N 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 0.297054 -0.308832 -0.093540 0.025974 -0.184778 -0.335542 -0.321909 -0.424735 -0.303026 -0.338174 -0.305176 -0.575843 0.150638 0.154982 0.139809 0.138170 0.190148 0.145578 0.130978 0.154043 0.153652 0.123533 0.140268 0.138612 0.283761 0.171085 0.204195 0.136998 0.168810 0.143269 -0.00000 -1.18630761e+00 -5.55387975e-01 2.52643278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0153 -1.4117 0.6422 3.3907 -76.5262 -85.2128 -86.0207 -5.8919 1.5442 -0.8355 6.0603 -2.6262 -3.4341 -5.8919 1.5442 -0.8355 15.9970 -0.2292 2.5348 -15.3151 -10.3532 -4.1706 -5.1959 2.2942 -3.2382 -3.3709 -2896.9415 -900.3745 -481.1382 -34.7498 19.4376 -18.7386 4.8913 15.0258 2.6508 -659.6984 -585.2473 -229.9778 2.5703 -1.9680 4.6730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.8278539 5.279E-9 2.066E-6 4.6372048,-2.0740753,-2.5631295,-4.2915838,-1.1309231,0.5697084 C01 [X(C8H18N2O1S1)] 1.176667 0.5674617 0.2702814 0.000003981 -0.000003506 0.000001982 -0.000002420 -0.000003681 0.000003208 0.000000057 -0.000004629 0.000000044 0.000001809 -0.000000211 0.000002984 -0.000000738 -0.000001274 -0.000000848 -0.000000858 0.000003341 -0.000003732 -0.000000730 0.000002530 -0.000002553 -0.000001662 -0.000000278 -0.000000042 0.000001841 0.000001952 -0.000003910 -0.000003927 0.000008166 -0.000003186 -0.000003943 -0.000000545 -0.000001424 0.000000264 0.000000423 0.000005468 0.000000527 -0.000000528 -0.000001491 0.000000996 0.000000049 -0.000001035 0.000000119 -0.000000917 -0.000001571 0.000000623 -0.000000929 -0.000001701 0.000000078 -0.000000931 0.000000346 -0.000000279 -0.000000374 -0.000000560 0.000000924 0.000000200 -0.000000362 0.000001411 -0.000000202 0.000000212 0.000001266 0.000000285 0.000000248 -0.000000936 -0.000000382 -0.000001902 -0.000000705 -0.000000129 -0.000001703 -0.000000882 0.000000055 -0.000001735 -0.000000841 0.000000124 -0.000000872 0.000000272 0.000000483 0.000004143 -0.000000018 0.000000370 0.000003034 0.000001291 -0.000000124 0.000002789 0.000001841 0.000000399 0.000002068 0.000000640 0.000000264 0.000002102 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8818,.7144,-.9934;-1.7081,-1.7291,.0992;2.3926,.8186,-.0699;.2096,-.9071,-.8462;1.9617,-1.5086,.8197;2.9826,-.422,.4596;1.0975,-1.9632,-.3643;1.6522,1.5598,.9521;3.4136,1.662,-.6865;-1.0956,-.8529,-.4795;-3.5053,.4929,-.165;-3.4712,.7606,1.3362;2.5194,-2.373,1.1969;1.3103,-1.184,1.6364;3.6478,-.8197,-.3144;3.6155,-.205,1.3405;.4753,-2.8116,-.0801;1.7386,-2.2797,-1.1942;2.2935,1.8518,1.8025;.8225,.9632,1.3322;1.2276,2.4637,.5111;4.1869,1.9864,.0331;2.9476,2.5545,-1.1103;3.9061,1.1188,-1.4964;.6864,-.0386,-1.0731;-4.1732,1.1837,-.6843;-3.829,-.5264,-.3768;-4.4726,.6351,1.7614;-2.803,.0544,1.8316;-3.1323,1.777,1.5507; Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization prothiocarb CONF8 gas EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8818,.7144,-.9934;-1.7081,-1.7291,.0992;2.3926,.8186,-.0699;.2096,-.9071,-.8462;1.9617,-1.5086,.8197;2.9826,-.422,.4596;1.0975,-1.9632,-.3643;1.6522,1.5598,.9521;3.4136,1.662,-.6865;-1.0956,-.8529,-.4795;-3.5053,.4929,-.165;-3.4712,.7606,1.3362;2.5194,-2.373,1.1969;1.3103,-1.184,1.6364;3.6478,-.8197,-.3144;3.6155,-.205,1.3405;.4753,-2.8116,-.0801;1.7386,-2.2797,-1.1942;2.2935,1.8518,1.8025;.8225,.9632,1.3322;1.2276,2.4637,.5111;4.1869,1.9864,.0331;2.9476,2.5545,-1.1103;3.9061,1.1188,-1.4964;.6864,-.0386,-1.0731;-4.1732,1.1837,-.6843;-3.829,-.5264,-.3768;-4.4726,.6351,1.7614;-2.803,.0544,1.8316;-3.1323,1.777,1.5507; Optimization prothiocarb CONF8 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8272 1.836 1.2156 1.4722 1.4636 1.4608 1.4615 1.3568 1.0165 1.5338 1.5348 1.0957 1.0939 1.0953 1.1062 1.0897 1.0955 1.1045 1.0904 1.0917 1.105 1.0923 1.0925 1.5253 1.0923 1.0903 1.0951 1.0911 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.6325 112.2347 110.993 110.8485 121.6144 113.9587 118.5169 113.7978 107.5139 111.1908 108.5727 109.1783 106.2695 114.4966 107.1699 110.5126 108.2326 109.4352 106.6537 112.4868 107.5563 108.3316 110.5456 109.9086 107.8628 112.1956 110.5651 109.5139 108.5438 108.5461 107.334 112.5635 109.7135 109.9282 108.1414 108.2565 108.118 122.3694 111.8506 125.7675 113.7767 104.4733 106.72 111.7504 111.2166 108.505 109.9715 110.3014 111.3083 108.0329 108.2992 108.8419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 7.6598 -173.5571 77.4637 -160.4007 -45.5789 69.2224 -170.7346 -54.8946 -166.1186 -46.0756 69.7644 59.8976 -61.4304 -179.5019 -64.8412 173.8309 55.7593 -61.9996 177.5329 58.7636 63.4395 -57.028 -175.7974 -98.8375 23.1242 139.4676 53.6615 175.6232 -68.0333 170.1975 -11.0693 18.8987 -162.368 59.6403 -59.8092 -175.6708 179.918 60.4686 -55.3931 -64.1426 176.408 60.5463 -66.3395 173.4098 54.4542 173.9807 53.73 -65.2256 58.527 -61.7237 179.3207 178.6078 -62.3388 58.586 60.5855 179.6389 -59.4363 -60.8436 58.2098 179.1346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00289 0.00353 0.00388 0.00504 0.00515 0.00550 0.00640 0.00866 0.01728 0.01903 0.02667 0.03863 0.03973 0.04184 0.04426 0.04504 0.04541 0.04578 0.04769 0.04905 0.05599 0.06151 0.06181 0.06210 0.06273 0.06559 0.07213 0.08273 0.08806 0.09042 0.10672 0.11486 0.12190 0.12300 0.12485 0.12749 0.13248 0.13462 0.13896 0.14461 0.16186 0.16330 0.16520 0.16717 0.17093 0.17607 0.19412 0.20152 0.20370 0.21726 0.22590 0.22904 0.23424 0.26062 0.27352 0.27642 0.29806 0.29988 0.30136 0.30326 0.32022 0.32291 0.32688 0.32996 0.33305 0.33358 0.33406 0.33466 0.33554 0.33639 0.33724 0.33976 0.34242 0.34408 0.34752 0.35373 0.35622 0.36163 0.41494 0.43614 0.46303 0.52266 0.80125 Angle between quadratic step and forces= 78.81 degrees. 1 2 0.00042115 0.00000008 0.00000003 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 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 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 3.45284 3.46957 2.29720 2.78214 2.76576 2.76057 2.76175 2.56401 1.92084 2.89850 2.90027 2.07060 2.06714 2.06981 2.09036 2.05933 2.07014 2.08712 2.06051 2.06295 2.08811 2.06420 2.06460 2.88237 2.06407 2.06030 2.06950 2.06197 2.06493 1.72146 1.95887 1.93719 1.93467 2.12257 1.98895 2.06851 1.98615 1.87647 1.94064 1.89495 1.90552 1.85475 1.99834 1.87047 1.92881 1.88902 1.91000 1.86146 1.96326 1.87721 1.89074 1.92939 1.91827 1.88256 1.95818 1.92973 1.91138 1.89445 1.89449 1.87333 1.96460 1.91486 1.91861 1.88742 1.88943 1.88701 2.13575 1.95216 2.19506 1.98578 1.82340 1.86262 1.95041 1.94110 1.89377 1.91936 1.92512 1.94270 1.88553 1.89018 1.89965 0.13369 -3.02914 1.35200 -2.79952 -0.79550 1.20816 -2.97988 -0.95809 -2.89932 -0.80417 1.21762 1.04541 -1.07216 -3.13290 -1.13169 3.03392 0.97318 -1.08210 3.09853 1.02562 1.10723 -0.99533 -3.06824 -1.72504 0.40359 2.43417 0.93657 3.06520 -1.18741 2.97051 -0.19320 0.32984 -2.83386 1.04092 -1.04387 -3.06603 3.14016 1.05538 -0.96679 -1.11950 3.07890 1.05673 -1.15784 3.02657 0.95041 3.03654 0.93777 -1.13840 1.02149 -1.07728 3.12974 3.11729 -1.08802 1.02252 1.05742 3.13529 -1.03736 -1.06192 1.01595 3.12649 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00007 0.00003 0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00004 0.00004 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00052 -0.00052 -0.00051 -0.00014 -0.00014 -0.00014 0.00012 0.00014 -0.00026 -0.00024 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00000 0.00000 0.00002 0.00011 0.00012 0.00011 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00007 0.00003 0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00004 0.00004 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00052 -0.00052 -0.00051 -0.00014 -0.00014 -0.00014 0.00012 0.00014 -0.00026 -0.00024 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00000 0.00000 0.00002 0.00011 0.00012 0.00011 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 3.45282 3.46958 2.29721 2.78213 2.76576 2.76058 2.76174 2.56400 1.92084 2.89850 2.90026 2.07060 2.06714 2.06981 2.09036 2.05933 2.07014 2.08712 2.06051 2.06295 2.08810 2.06420 2.06460 2.88238 2.06406 2.06030 2.06949 2.06197 2.06493 1.72146 1.95886 1.93721 1.93467 2.12264 1.98898 2.06858 1.98614 1.87647 1.94064 1.89495 1.90553 1.85476 1.99834 1.87048 1.92882 1.88901 1.91000 1.86145 1.96325 1.87722 1.89077 1.92938 1.91825 1.88255 1.95818 1.92972 1.91138 1.89444 1.89447 1.87335 1.96460 1.91486 1.91861 1.88743 1.88944 1.88702 2.13575 1.95216 2.19505 1.98577 1.82341 1.86261 1.95041 1.94110 1.89379 1.91936 1.92512 1.94269 1.88553 1.89018 1.89965 0.13366 -3.02916 1.35204 -2.79949 -0.79545 1.20819 -2.97985 -0.95806 -2.89928 -0.80414 1.21766 1.04538 -1.07218 -3.13294 -1.13173 3.03389 0.97313 -1.08217 3.09846 1.02555 1.10716 -0.99539 -3.06831 -1.72555 0.40307 2.43366 0.93643 3.06506 -1.18754 2.97063 -0.19305 0.32959 -2.83410 1.04094 -1.04386 -3.06602 3.14017 1.05538 -0.96678 -1.11948 3.07891 1.05675 -1.15784 3.02658 0.95043 3.03654 0.93778 -1.13837 1.02149 -1.07728 3.12976 3.11741 -1.08790 1.02263 1.05753 3.13541 -1.03724 -1.06182 1.01606 3.12659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001606 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.162941e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8272 1.836 1.2156 1.4722 1.4636 1.4608 1.4615 1.3568 1.0165 1.5338 1.5348 1.0957 1.0939 1.0953 1.1062 1.0897 1.0955 1.1045 1.0904 1.0917 1.105 1.0923 1.0925 1.5253 1.0923 1.0903 1.0951 1.0911 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.6325 112.2347 110.993 110.8485 121.6144 113.9587 118.5169 113.7978 107.5139 111.1908 108.5727 109.1783 106.2695 114.4966 107.1699 110.5126 108.2326 109.4352 106.6537 112.4868 107.5563 108.3316 110.5456 109.9086 107.8628 112.1956 110.5651 109.5139 108.5438 108.5461 107.334 112.5635 109.7135 109.9282 108.1414 108.2565 108.118 122.3694 111.8506 125.7675 113.7767 104.4733 106.72 111.7504 111.2166 108.505 109.9715 110.3014 111.3083 108.0329 108.2992 108.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 7.6598 -173.5571 77.4637 -160.4007 -45.5789 69.2224 -170.7346 -54.8946 -166.1186 -46.0756 69.7644 59.8976 -61.4304 -179.5019 -64.8412 173.8309 55.7593 -61.9996 177.5329 58.7636 63.4395 -57.028 -175.7974 -98.8375 23.1242 139.4676 53.6615 175.6232 -68.0333 170.1975 -11.0693 18.8987 -162.368 59.6403 -59.8092 -175.6708 179.918 60.4686 -55.3931 -64.1426 176.408 60.5463 -66.3395 173.4098 54.4542 173.9807 53.73 -65.2256 58.527 -61.7237 179.3207 178.6078 -62.3388 58.586 60.5855 179.6389 -59.4363 -60.8436 58.2098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 392 A 380 A 380 590 392 52 52 866.0939077686 30 30 30 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 -0.0289098109 0.000000 2.682273 0.000000 4.374299 4.830650 0.000000 2.650450 2.290593 2.889024 0.000000 4.796011 3.746380 2.528387 2.491399 0.000000 5.202435 4.882758 1.472244 3.103269 1.533819 0.000000 4.054788 2.853199 3.082584 1.461456 1.534755 2.570570 0.000000 4.121729 4.778700 1.463575 3.376498 3.086810 2.437267 3.801585 0.000000 5.388259 6.192636 1.460829 4.109963 3.798616 2.417130 4.313985 2.407888 0.000000 1.827166 1.215627 3.889674 1.356816 3.386056 4.207117 2.460834 3.926978 5.167275 0.000000 1.836017 2.870029 5.907646 4.027940 5.904547 6.581802 5.220864 5.383814 7.036291 2.777868 0.000000 2.820565 3.292060 6.030358 4.592675 5.910401 6.619618 5.584240 5.199581 7.232197 3.397624 1.525284 0.000000 5.805216 4.414931 3.436166 3.414475 1.095714 2.136519 2.151116 4.034769 4.541876 4.264965 6.809220 6.762169 0.000000 4.550775 3.430896 2.844852 2.729764 1.093883 2.182236 2.157564 2.848492 4.233168 3.221090 5.408067 5.170586 1.751784 0.000000 5.778460 5.448222 2.078278 3.480159 2.145582 1.095294 2.795340 3.353891 2.520414 4.746373 7.274010 7.476765 2.443365 3.066262 0.000000 6.042577 5.674869 2.128955 4.107904 2.169174 1.106172 3.512514 2.668376 2.763279 5.091842 7.311558 7.152195 2.433526 2.521835 1.765710 0.000000 4.338445 2.443547 4.105371 2.069835 2.171858 3.505420 1.089750 4.643202 5.386482 2.542351 5.174115 5.508287 2.449840 2.508497 3.753233 4.321212 0.000000 4.702364 3.722310 3.360276 2.083981 2.168074 2.780996 1.095469 4.399567 4.312877 3.252592 6.020370 6.541323 2.517169 3.065360 2.559416 3.775190 1.766343 0.000000 5.152101 5.633557 2.140836 4.355464 3.516793 2.729170 4.547459 1.104458 2.736034 4.899927 6.272445 5.885603 4.273942 3.195354 3.667739 2.488274 5.347592 5.133977 0.000000 3.575410 3.895203 2.110004 2.935846 2.769482 2.710431 3.393710 1.090373 3.358199 3.203074 4.603503 4.298485 3.745413 2.222834 3.724558 3.027482 4.045208 4.211718 1.781777 0.000000 3.871916 5.134920 2.097902 3.773717 4.051310 3.377882 4.514462 1.091668 2.618291 4.168733 5.171159 5.065587 5.053026 3.818255 4.161675 3.675902 5.361295 5.066471 1.782850 1.757825 0.000000 6.284945 6.968505 2.143302 4.996453 4.217232 2.726271 5.030063 2.729695 1.104978 6.019073 7.838298 7.864313 4.810363 4.571310 2.878501 2.615045 6.067038 5.069538 2.594993 3.748865 3.035416 0.000000 5.169375 6.441045 2.098504 4.421435 4.604912 3.365285 4.938487 2.630702 1.092328 5.324988 6.839793 7.099599 5.457726 4.919470 3.536797 3.750672 5.997291 4.983793 3.066920 3.607494 2.365448 1.779267 0.000000 5.823727 6.494221 2.101345 4.265087 4.005994 2.655698 4.320685 3.357025 1.092542 5.471592 7.555931 7.910529 4.622725 4.674965 2.285097 3.144095 5.405862 4.042149 3.744427 4.187349 3.607366 1.780733 1.768918 0.000000 2.677484 3.156838 2.156976 1.016463 2.714825 2.787297 2.091775 2.754841 3.237169 2.047196 4.321711 4.871289 3.736686 3.007140 3.155245 3.799092 2.952934 2.478797 3.798127 2.609172 3.010650 4.192582 3.440696 3.447452 0.000000 2.359322 3.895552 6.604619 4.858686 6.866438 7.422461 6.147004 6.062524 7.601854 3.696127 1.092257 2.180422 7.809027 6.407889 8.081970 8.166532 6.159202 6.870585 6.960528 5.391826 5.677640 8.429109 7.264014 8.120237 5.026029 0.000000 2.389858 2.484223 6.372752 4.083571 5.994075 6.863598 5.131743 6.013460 7.572347 2.754736 1.090265 2.172281 6.796272 5.558617 7.482785 7.646760 4.882300 5.894106 6.920293 5.174547 5.941218 8.410512 7.480103 7.986953 4.594744 1.771333 0.000000 3.782514 3.999396 7.107666 5.576830 6.847119 7.641543 6.503507 6.246878 8.321007 4.317403 2.160289 1.095130 7.632590 6.063630 8.506836 8.142520 6.304953 7.470678 6.874795 5.322602 6.115507 8.933100 8.184726 9.002753 5.924839 2.524229 2.516943 0.000000 3.043861 2.716871 5.585201 4.143819 5.115637 5.965179 4.909858 4.784218 6.897228 3.013301 2.161480 1.091150 5.884205 4.300184 6.854366 6.442493 4.755626 5.935520 5.404256 3.770880 4.877934 7.471693 6.926360 7.564431 4.541184 3.079379 2.503432 1.769109 0.000000 3.027498 4.053235 5.836972 4.911065 6.105661 6.589332 5.962207 4.826719 6.918642 3.897027 2.175276 1.092713 7.020733 5.339718 7.496117 7.036044 6.060512 6.907830 5.432206 4.043604 4.534455 7.477842 6.682116 7.697890 4.976334 2.535881 3.083277 1.773355 1.776166 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.917,-.7313,-.9474;1.7629,1.7026,.1694;-2.3674,-.7913,-.067;-.1553,.9149,-.8035;-1.9163,1.5208,.8515;-2.9471,.451,.4698;-1.0347,1.9769,-.3191;-1.6465,-1.5525,.9542;-3.3927,-1.6152,-.7026;1.1454,.8403,-.4246;3.5347,-.539,-.1007;3.4824,-.822,1.3972;-2.4669,2.3882,1.2324;-1.2772,1.1795,1.671;-3.5995,.8652,-.3065;-3.5914,.2328,1.3421;-.4048,2.8143,-.0198;-1.6635,2.3102,-1.1519;-2.2999,-1.8453,1.7951;-.8133,-.9704,1.3488;-1.2289,-2.4569,.5078;-4.1771,-1.9374,.0058;-2.9336,-2.509,-1.1313;-3.8702,-1.0573,-1.5115;-.6407,.0549,-1.0443;4.1991,-1.2327,-.6207;3.8733,.4783,-.2985;4.481,-.7136,1.8334;2.8182,-.1127,1.8935;3.1287,-1.8363,1.5975; 1.2307304 0.4333298 0.3783626 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827853924610 -898.827853925 1 8.960103408048e+02 -3.844350325797e+03 1.183447133109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9284 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= 870000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.21% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 1.19D+02 2.94D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 2.08D+01 5.29D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 2.99D-01 6.23D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 6.79D-04 2.46D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.40D-06 8.83D-05. 69 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.78D-09 4.82D-06. 10 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 1.89D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 1.88D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 532 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.818 -7.255 135.551 4.362 3.543 119.521 210.806 -6.669 201.042 10.221 13.234 180.262 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14607.800S 2024-09-11T06:31:30.000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20884 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89040 -5.88478 -1.04946 -0.94227 -0.92521 -0.80304 -0.78697 -0.72382 -0.71944 -0.69433 -0.64533 -0.60650 -0.58470 -0.58206 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37226 -0.35771 -0.35292 -0.34892 -0.32845 -0.27039 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01757 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08049 0.08380 0.08955 0.09291 0.09421 0.10120 0.10584 0.10706 0.11310 0.11959 0.12379 0.12603 0.13147 0.13697 0.13925 0.14472 0.15174 0.15388 0.16650 0.16861 0.17341 0.17908 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22461 0.22534 0.23380 0.23540 0.24197 0.24607 0.25217 0.25673 0.26374 0.26642 0.26985 0.27943 0.28179 0.28813 0.29631 0.30044 0.30731 0.30918 0.31523 0.32513 0.32857 0.34281 0.34556 0.35080 0.35601 0.36659 0.36987 0.37408 0.38051 0.38846 0.40121 0.42275 0.42861 0.44510 0.44653 0.45823 0.47933 0.49503 0.50740 0.51120 0.52274 0.53366 0.54090 0.55158 0.55766 0.56283 0.56757 0.57610 0.59078 0.59673 0.60460 0.62023 0.63213 0.63298 0.65170 0.66098 0.66701 0.66909 0.67012 0.68455 0.68817 0.69566 0.70720 0.71027 0.71872 0.72121 0.72425 0.73127 0.73710 0.74301 0.75381 0.76237 0.77461 0.79228 0.79370 0.83253 0.84319 0.85099 0.85957 0.87246 0.88708 0.90011 0.90396 0.92647 0.93834 0.95535 0.97067 0.98769 1.00332 1.03716 1.03973 1.05257 1.08354 1.09237 1.09984 1.11202 1.12509 1.14770 1.16540 1.19333 1.20434 1.20568 1.23652 1.25098 1.28371 1.30834 1.33840 1.35217 1.37235 1.38906 1.39997 1.42184 1.44451 1.45600 1.46950 1.47857 1.48959 1.50992 1.52747 1.53949 1.54242 1.54686 1.55263 1.56894 1.57768 1.58395 1.59879 1.60504 1.60859 1.61688 1.62321 1.62502 1.64587 1.65300 1.65779 1.66949 1.68317 1.69215 1.70829 1.71188 1.73242 1.73509 1.75058 1.75718 1.76978 1.77518 1.78272 1.78628 1.79973 1.81073 1.83687 1.84736 1.85874 1.87197 1.89162 1.91827 1.95446 1.96188 1.99007 2.01125 2.02470 2.03218 2.03476 2.06002 2.06638 2.07557 2.09860 2.11753 2.12285 2.14870 2.16192 2.17059 2.17966 2.20125 2.26629 2.28008 2.29305 2.30057 2.30698 2.34785 2.39363 2.42005 2.44272 2.44893 2.45389 2.46706 2.47291 2.49432 2.49862 2.51202 2.52066 2.52430 2.55221 2.55884 2.58047 2.58350 2.59283 2.59845 2.60128 2.62298 2.62836 2.63671 2.64684 2.66931 2.66983 2.68288 2.69161 2.70765 2.71160 2.74406 2.75201 2.77447 2.80112 2.81710 2.82460 2.83355 2.84551 2.86206 2.87531 2.88970 2.90677 2.93235 2.96818 2.97710 3.00560 3.06005 3.08471 3.09854 3.13845 3.16124 3.19362 3.29108 3.34350 3.37216 3.42639 3.51920 3.54516 3.61017 3.64548 3.70893 3.75509 3.76556 3.76935 3.78708 3.80520 3.80603 3.81595 3.82747 3.83454 3.86306 3.94629 4.02987 4.10219 4.16278 4.22541 4.34616 4.81775 4.85242 4.85639 4.91840 5.09052 5.24890 5.75883 7.94458 17.35115 17.48683 17.50542 23.82274 23.85007 23.86234 23.90436 23.92105 23.93146 23.96041 23.96536 35.51032 35.59483 49.99828 189.11235 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 S O N N 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 0.297053 -0.308832 -0.093540 0.025974 -0.184778 -0.335542 -0.321909 -0.424735 -0.303026 -0.338174 -0.305175 -0.575843 0.150638 0.154982 0.139809 0.138170 0.190148 0.145578 0.130978 0.154043 0.153652 0.123533 0.140268 0.138612 0.283761 0.171085 0.204195 0.136998 0.168810 0.143269 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.297053 -0.308832 -0.093540 0.309735 0.120841 -0.057564 0.013817 0.013938 0.099386 -0.338174 0.070105 -0.126766 0.00000 -1.18630693e+00 -5.55386379e-01 2.52643219e-01 1.65817988e+02 -7.25474506e+00 1.35551119e+02 4.36179881e+00 3.54290067e+00 1.19520679e+02 -5.4781 -0.7721 -0.0025 -0.0023 -0.0021 0.9428 14.3767 47.4793 51.4540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3363 47.4731 51.4517 59.1968 93.9833 104.2713 146.7091 179.8876 232.2597 252.8253 253.8915 282.7805 305.9919 309.8739 362.6673 387.9697 412.1913 427.0550 461.2590 470.4007 537.6857 652.6250 660.0265 703.5206 769.3079 776.2807 808.0184 869.9593 927.8348 937.6691 980.6712 999.7122 1053.3324 1064.7317 1074.0569 1079.8603 1085.2285 1113.0350 1122.3485 1185.6927 1189.5661 1223.5813 1272.9207 1280.2316 1285.4338 1297.9105 1308.4525 1335.8889 1378.6134 1397.4310 1410.8593 1414.6485 1446.0110 1461.1619 1472.6815 1480.1184 1489.1959 1489.5783 1492.9370 1495.6795 1503.9877 1505.7492 1506.7468 1513.5535 1547.4766 1741.5615 2906.5317 2921.7122 2931.9227 3022.1999 3024.3368 3030.1338 3034.6704 3056.9352 3058.8868 3071.4423 3076.4991 3084.0175 3098.9025 3105.3328 3114.9694 3116.3903 3124.5957 3491.2048 3.6693 2.8852 5.0038 4.2266 3.2323 3.4458 3.1278 1.8488 1.3985 1.2991 1.4996 1.7054 2.5401 2.6272 3.0592 2.8559 2.1470 2.2298 2.7998 6.4034 1.9263 4.3157 3.8994 1.7877 1.2221 2.7852 2.4289 2.2591 2.0975 2.3372 2.0237 2.2239 2.0834 1.5459 1.6356 1.8803 2.3013 1.7387 1.3870 1.5588 1.6583 2.7390 1.5926 1.4898 1.2020 1.7507 1.2653 1.2078 1.3490 1.3103 1.2165 1.3558 1.1524 1.0909 1.1720 1.0673 1.0521 1.0407 1.0937 1.0662 1.0416 1.0614 1.0760 1.0546 1.5126 9.1953 1.0723 1.0603 1.0610 1.0384 1.0711 1.0630 1.0882 1.0712 1.0616 1.0924 1.0788 1.0986 1.1037 1.0997 1.0954 1.1012 1.1053 1.0782 0.0004 0.0038 0.0078 0.0087 0.0168 0.0221 0.0397 0.0352 0.0444 0.0489 0.0570 0.0803 0.1401 0.1486 0.2371 0.2533 0.2149 0.2396 0.3510 0.8348 0.3281 1.0830 1.0009 0.5213 0.4261 0.9889 0.9343 1.0073 1.0639 1.2107 1.1467 1.3095 1.3619 1.0325 1.1117 1.2918 1.5968 1.2691 1.0294 1.2912 1.3826 2.4160 1.5204 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8818,.7144,-.9934;-1.7081,-1.7291,.0992;2.3926,.8186,-.0699;.2096,-.9071,-.8462;1.9617,-1.5086,.8197;2.9826,-.422,.4596;1.0975,-1.9632,-.3643;1.6522,1.5598,.9521;3.4136,1.662,-.6865;-1.0956,-.8529,-.4795;-3.5053,.4929,-.165;-3.4712,.7606,1.3362;2.5194,-2.373,1.1969;1.3103,-1.184,1.6364;3.6478,-.8197,-.3144;3.6155,-.205,1.3405;.4753,-2.8116,-.0801;1.7386,-2.2797,-1.1942;2.2935,1.8518,1.8025;.8225,.9632,1.3322;1.2276,2.4637,.5111;4.1869,1.9864,.0331;2.9476,2.5545,-1.1103;3.9061,1.1188,-1.4964;.6864,-.0386,-1.0731;-4.1732,1.1837,-.6843;-3.829,-.5264,-.3768;-4.4726,.6351,1.7614;-2.803,.0544,1.8316;-3.1323,1.777,1.5507; 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 prothiocarb CONF8 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 866.0939077686 30 30 30 1.00e+00 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6.442493 4.755626 5.935520 5.404256 3.770880 4.877934 7.471693 6.926360 7.564431 4.541184 3.079379 2.503432 1.769109 0.000000 3.027498 4.053235 5.836972 4.911065 6.105661 6.589332 5.962207 4.826719 6.918642 3.897027 2.175276 1.092713 7.020733 5.339718 7.496117 7.036044 6.060512 6.907830 5.432206 4.043604 4.534455 7.477842 6.682116 7.697890 4.976334 2.535881 3.083277 1.773355 1.776166 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.917,-.7313,-.9474;1.7629,1.7026,.1694;-2.3674,-.7913,-.067;-.1553,.9149,-.8035;-1.9163,1.5208,.8515;-2.9471,.451,.4698;-1.0347,1.9769,-.3191;-1.6465,-1.5525,.9542;-3.3927,-1.6152,-.7026;1.1454,.8403,-.4246;3.5347,-.539,-.1007;3.4824,-.822,1.3972;-2.4669,2.3882,1.2324;-1.2772,1.1795,1.671;-3.5995,.8652,-.3065;-3.5914,.2328,1.3421;-.4048,2.8143,-.0198;-1.6635,2.3102,-1.1519;-2.2999,-1.8453,1.7951;-.8133,-.9704,1.3488;-1.2289,-2.4569,.5078;-4.1771,-1.9374,.0058;-2.9336,-2.509,-1.1313;-3.8702,-1.0573,-1.5115;-.6407,.0549,-1.0443;4.1991,-1.2327,-.6207;3.8733,.4783,-.2985;4.481,-.7136,1.8334;2.8182,-.1127,1.8935;3.1287,-1.8363,1.5975; 1.2307304 0.4333298 0.3783626 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827853924590 -898.827853925 1 8.960103397049e+02 -3.844350325684e+03 1.183447134097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 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. PT129.300S 2024-09-11T06:31:47.000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20884 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89039 -5.88478 -1.04946 -0.94227 -0.92521 -0.80304 -0.78697 -0.72382 -0.71944 -0.69433 -0.64533 -0.60650 -0.58470 -0.58206 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37226 -0.35771 -0.35292 -0.34892 -0.32845 -0.27039 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01757 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08049 0.08380 0.08955 0.09291 0.09421 0.10120 0.10584 0.10706 0.11310 0.11959 0.12379 0.12603 0.13147 0.13697 0.13925 0.14472 0.15174 0.15387 0.16650 0.16861 0.17341 0.17908 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22461 0.22534 0.23380 0.23540 0.24197 0.24607 0.25217 0.25673 0.26374 0.26642 0.26985 0.27943 0.28179 0.28813 0.29631 0.30044 0.30731 0.30918 0.31523 0.32513 0.32857 0.34281 0.34556 0.35080 0.35601 0.36659 0.36987 0.37408 0.38051 0.38846 0.40121 0.42275 0.42861 0.44510 0.44653 0.45823 0.47933 0.49503 0.50740 0.51120 0.52274 0.53366 0.54090 0.55158 0.55766 0.56283 0.56757 0.57610 0.59078 0.59673 0.60460 0.62023 0.63213 0.63298 0.65170 0.66098 0.66701 0.66909 0.67012 0.68455 0.68817 0.69566 0.70720 0.71027 0.71872 0.72121 0.72425 0.73127 0.73710 0.74301 0.75381 0.76237 0.77461 0.79228 0.79370 0.83253 0.84319 0.85099 0.85957 0.87246 0.88708 0.90011 0.90396 0.92647 0.93834 0.95535 0.97067 0.98769 1.00332 1.03716 1.03973 1.05257 1.08354 1.09237 1.09984 1.11202 1.12509 1.14770 1.16540 1.19333 1.20434 1.20568 1.23652 1.25098 1.28371 1.30834 1.33840 1.35217 1.37235 1.38906 1.39997 1.42184 1.44451 1.45600 1.46950 1.47857 1.48959 1.50992 1.52747 1.53949 1.54242 1.54686 1.55263 1.56894 1.57768 1.58395 1.59879 1.60504 1.60859 1.61688 1.62321 1.62502 1.64587 1.65300 1.65779 1.66949 1.68317 1.69215 1.70829 1.71188 1.73242 1.73509 1.75058 1.75718 1.76978 1.77518 1.78272 1.78628 1.79973 1.81073 1.83687 1.84736 1.85874 1.87197 1.89162 1.91827 1.95446 1.96188 1.99007 2.01125 2.02470 2.03218 2.03476 2.06002 2.06638 2.07557 2.09860 2.11753 2.12285 2.14870 2.16192 2.17059 2.17966 2.20125 2.26629 2.28008 2.29305 2.30057 2.30698 2.34785 2.39363 2.42005 2.44272 2.44893 2.45389 2.46706 2.47291 2.49432 2.49862 2.51202 2.52066 2.52430 2.55221 2.55884 2.58047 2.58350 2.59283 2.59845 2.60128 2.62298 2.62836 2.63671 2.64684 2.66931 2.66983 2.68288 2.69161 2.70765 2.71160 2.74406 2.75201 2.77447 2.80112 2.81710 2.82460 2.83355 2.84551 2.86206 2.87531 2.88970 2.90677 2.93235 2.96818 2.97710 3.00560 3.06005 3.08471 3.09854 3.13845 3.16124 3.19362 3.29108 3.34350 3.37216 3.42639 3.51920 3.54516 3.61017 3.64548 3.70893 3.75509 3.76556 3.76935 3.78708 3.80520 3.80603 3.81595 3.82747 3.83454 3.86306 3.94629 4.02987 4.10219 4.16278 4.22541 4.34616 4.81775 4.85242 4.85639 4.91840 5.09052 5.24890 5.75883 7.94458 17.35115 17.48683 17.50542 23.82274 23.85007 23.86234 23.90436 23.92105 23.93146 23.96041 23.96536 35.51032 35.59483 49.99828 189.11235 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 S O N N 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 0.297054 -0.308832 -0.093540 0.025974 -0.184778 -0.335542 -0.321909 -0.424735 -0.303026 -0.338174 -0.305176 -0.575843 0.150638 0.154982 0.139809 0.138170 0.190148 0.145578 0.130978 0.154043 0.153652 0.123533 0.140268 0.138612 0.283761 0.171086 0.204195 0.136998 0.168810 0.143269 0.00000 -3.0153 -1.4117 0.6422 3.3907 -76.5262 -85.2128 -86.0207 -5.8919 1.5442 -0.8355 6.0603 -2.6262 -3.4341 -5.8919 1.5442 -0.8355 15.9970 -0.2292 2.5348 -15.3151 -10.3532 -4.1706 -5.1959 2.2942 -3.2382 -3.3709 -2896.9416 -900.3745 -481.1382 -34.7498 19.4376 -18.7386 4.8913 15.0258 2.6508 -659.6984 -585.2473 -229.9778 2.5703 -1.9680 4.6730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction prothiocarb CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8278539 RMSD=3.216e-09 Dipole=1.1766672,0.567462,0.2702808 Quadrupole=4.6372039,-2.0740753,-2.5631286,-4.2915853,-1.1309228,0.5697079 PG=C01 [X(C8H18N2O1S1)] 0 -1.8817996294 0.7143639743 -0.9933990472 0 -1.7080724861 -1.7291412483 0.099162756 0 2.3926246763 0.8185816311 -0.0698606529 0 0.2095928048 -0.9071466058 -0.8461955732 0 1.9617347172 -1.5085803844 0.8197418661 0 2.9826411049 -0.4220020586 0.4596055665 0 1.0974924393 -1.9631945314 -0.3642705371 0 1.6521755067 1.5598156625 0.9520787394 0 3.4135798101 1.6620470675 -0.6864956199 0 -1.0956138694 -0.8529226442 -0.4795295947 0 -3.505269041 0.4928783014 -0.1649971414 0 -3.4712279493 0.7605589808 1.3362293624 0 2.5194452614 -2.3730264714 1.1969431627 0 1.3103386382 -1.1840420749 1.6364040385 0 3.6477699385 -0.8197244971 -0.3144037951 0 3.6154829987 -0.2050485824 1.3405471519 0 0.4753103573 -2.8115515972 -0.080133156 0 1.73860417 -2.2797245701 -1.1942324785 0 2.2935059645 1.8517551474 1.802545572 0 0.8224781116 0.9631564544 1.332228138 0 1.2275686232 2.463678858 0.5110810826 0 4.1868722013 1.9864108286 0.033076721 0 2.9475634021 2.5544825985 -1.1102507296 0 3.9060506022 1.1187785103 -1.4964210231 0 0.68639086 -0.0386058609 -1.0731262851 0 -4.1732092776 1.1837031185 -0.6842686405 0 -3.8290047174 -0.5264433626 -0.3767877064 0 -4.4726421719 0.6350601697 1.7613527318 0 -2.803023803 0.0543890737 1.8316437778 0 -3.1323461019 1.7770058309 1.5507452319 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8818,.7144,-.9934;-1.7081,-1.7291,.0992;2.3926,.8186,-.0699;.2096,-.9071,-.8462;1.9617,-1.5086,.8197;2.9826,-.422,.4596;1.0975,-1.9632,-.3643;1.6522,1.5598,.9521;3.4136,1.662,-.6865;-1.0956,-.8529,-.4795;-3.5053,.4929,-.165;-3.4712,.7606,1.3362;2.5194,-2.373,1.1969;1.3103,-1.184,1.6364;3.6478,-.8197,-.3144;3.6155,-.205,1.3405;.4753,-2.8116,-.0801;1.7386,-2.2797,-1.1942;2.2935,1.8518,1.8025;.8225,.9632,1.3322;1.2276,2.4637,.5111;4.1869,1.9864,.0331;2.9476,2.5545,-1.1103;3.9061,1.1188,-1.4964;.6864,-.0386,-1.0731;-4.1732,1.1837,-.6843;-3.829,-.5264,-.3768;-4.4726,.6351,1.7614;-2.803,.0544,1.8316;-3.1323,1.777,1.5507; 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 prothiocarb CONF8 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 866.0939077686 30 30 30 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 -0.0289098109 0.000000 2.682273 0.000000 4.374299 4.830650 0.000000 2.650450 2.290593 2.889024 0.000000 4.796011 3.746380 2.528387 2.491399 0.000000 5.202435 4.882758 1.472244 3.103269 1.533819 0.000000 4.054788 2.853199 3.082584 1.461456 1.534755 2.570570 0.000000 4.121729 4.778700 1.463575 3.376498 3.086810 2.437267 3.801585 0.000000 5.388259 6.192636 1.460829 4.109963 3.798616 2.417130 4.313985 2.407888 0.000000 1.827166 1.215627 3.889674 1.356816 3.386056 4.207117 2.460834 3.926978 5.167275 0.000000 1.836017 2.870029 5.907646 4.027940 5.904547 6.581802 5.220864 5.383814 7.036291 2.777868 0.000000 2.820565 3.292060 6.030358 4.592675 5.910401 6.619618 5.584240 5.199581 7.232197 3.397624 1.525284 0.000000 5.805216 4.414931 3.436166 3.414475 1.095714 2.136519 2.151116 4.034769 4.541876 4.264965 6.809220 6.762169 0.000000 4.550775 3.430896 2.844852 2.729764 1.093883 2.182236 2.157564 2.848492 4.233168 3.221090 5.408067 5.170586 1.751784 0.000000 5.778460 5.448222 2.078278 3.480159 2.145582 1.095294 2.795340 3.353891 2.520414 4.746373 7.274010 7.476765 2.443365 3.066262 0.000000 6.042577 5.674869 2.128955 4.107904 2.169174 1.106172 3.512514 2.668376 2.763279 5.091842 7.311558 7.152195 2.433526 2.521835 1.765710 0.000000 4.338445 2.443547 4.105371 2.069835 2.171858 3.505420 1.089750 4.643202 5.386482 2.542351 5.174115 5.508287 2.449840 2.508497 3.753233 4.321212 0.000000 4.702364 3.722310 3.360276 2.083981 2.168074 2.780996 1.095469 4.399567 4.312877 3.252592 6.020370 6.541323 2.517169 3.065360 2.559416 3.775190 1.766343 0.000000 5.152101 5.633557 2.140836 4.355464 3.516793 2.729170 4.547459 1.104458 2.736034 4.899927 6.272445 5.885603 4.273942 3.195354 3.667739 2.488274 5.347592 5.133977 0.000000 3.575410 3.895203 2.110004 2.935846 2.769482 2.710431 3.393710 1.090373 3.358199 3.203074 4.603503 4.298485 3.745413 2.222834 3.724558 3.027482 4.045208 4.211718 1.781777 0.000000 3.871916 5.134920 2.097902 3.773717 4.051310 3.377882 4.514462 1.091668 2.618291 4.168733 5.171159 5.065587 5.053026 3.818255 4.161675 3.675902 5.361295 5.066471 1.782850 1.757825 0.000000 6.284945 6.968505 2.143302 4.996453 4.217232 2.726271 5.030063 2.729695 1.104978 6.019073 7.838298 7.864313 4.810363 4.571310 2.878501 2.615045 6.067038 5.069538 2.594993 3.748865 3.035416 0.000000 5.169375 6.441045 2.098504 4.421435 4.604912 3.365285 4.938487 2.630702 1.092328 5.324988 6.839793 7.099599 5.457726 4.919470 3.536797 3.750672 5.997291 4.983793 3.066920 3.607494 2.365448 1.779267 0.000000 5.823727 6.494221 2.101345 4.265087 4.005994 2.655698 4.320685 3.357025 1.092542 5.471592 7.555931 7.910529 4.622725 4.674965 2.285097 3.144095 5.405862 4.042149 3.744427 4.187349 3.607366 1.780733 1.768918 0.000000 2.677484 3.156838 2.156976 1.016463 2.714825 2.787297 2.091775 2.754841 3.237169 2.047196 4.321711 4.871289 3.736686 3.007140 3.155245 3.799092 2.952934 2.478797 3.798127 2.609172 3.010650 4.192582 3.440696 3.447452 0.000000 2.359322 3.895552 6.604619 4.858686 6.866438 7.422461 6.147004 6.062524 7.601854 3.696127 1.092257 2.180422 7.809027 6.407889 8.081970 8.166532 6.159202 6.870585 6.960528 5.391826 5.677640 8.429109 7.264014 8.120237 5.026029 0.000000 2.389858 2.484223 6.372752 4.083571 5.994075 6.863598 5.131743 6.013460 7.572347 2.754736 1.090265 2.172281 6.796272 5.558617 7.482785 7.646760 4.882300 5.894106 6.920293 5.174547 5.941218 8.410512 7.480103 7.986953 4.594744 1.771333 0.000000 3.782514 3.999396 7.107666 5.576830 6.847119 7.641543 6.503507 6.246878 8.321007 4.317403 2.160289 1.095130 7.632590 6.063630 8.506836 8.142520 6.304953 7.470678 6.874795 5.322602 6.115507 8.933100 8.184726 9.002753 5.924839 2.524229 2.516943 0.000000 3.043861 2.716871 5.585201 4.143819 5.115637 5.965179 4.909858 4.784218 6.897228 3.013301 2.161480 1.091150 5.884205 4.300184 6.854366 6.442493 4.755626 5.935520 5.404256 3.770880 4.877934 7.471693 6.926360 7.564431 4.541184 3.079379 2.503432 1.769109 0.000000 3.027498 4.053235 5.836972 4.911065 6.105661 6.589332 5.962207 4.826719 6.918642 3.897027 2.175276 1.092713 7.020733 5.339718 7.496117 7.036044 6.060512 6.907830 5.432206 4.043604 4.534455 7.477842 6.682116 7.697890 4.976334 2.535881 3.083277 1.773355 1.776166 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.917,-.7313,-.9474;1.7629,1.7026,.1694;-2.3674,-.7913,-.067;-.1553,.9149,-.8035;-1.9163,1.5208,.8515;-2.9471,.451,.4698;-1.0347,1.9769,-.3191;-1.6465,-1.5525,.9542;-3.3927,-1.6152,-.7026;1.1454,.8403,-.4246;3.5347,-.539,-.1007;3.4824,-.822,1.3972;-2.4669,2.3882,1.2324;-1.2772,1.1795,1.671;-3.5995,.8652,-.3065;-3.5914,.2328,1.3421;-.4048,2.8143,-.0198;-1.6635,2.3102,-1.1519;-2.2999,-1.8453,1.7951;-.8133,-.9704,1.3488;-1.2289,-2.4569,.5078;-4.1771,-1.9374,.0058;-2.9336,-2.509,-1.1313;-3.8702,-1.0573,-1.5115;-.6407,.0549,-1.0443;4.1991,-1.2327,-.6207;3.8733,.4783,-.2985;4.481,-.7136,1.8334;2.8182,-.1127,1.8935;3.1287,-1.8363,1.5975; 1.2307304 0.4333298 0.3783626 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827853924590 -898.827853925 1 8.960103397049e+02 -3.844350325684e+03 1.183447134097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 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 5.4280 228.41 0.0028 0.000 51 54 0.31458 51 58 -0.10113 52 53 0.14088 52 54 0.53532 52 56 -0.10538 52 58 -0.12698 -898.628377272 2 Singlet-A 5.4840 226.08 0.0219 0.000 51 53 -0.23051 52 53 0.64059 52 54 -0.14179 3 Singlet-A 5.7834 214.38 0.0232 0.000 51 53 0.60950 52 53 0.20878 52 56 0.11048 52 57 0.17378 4 Singlet-A 5.8584 211.63 0.0110 0.000 50 54 -0.10478 51 53 -0.13728 51 54 -0.29207 52 54 0.24789 52 55 0.46869 52 56 0.23628 5 Singlet-A 5.9170 209.54 0.0588 0.000 50 54 -0.11240 51 54 0.41273 51 55 0.11162 51 56 0.15680 51 58 -0.11317 52 54 -0.19804 52 55 0.20796 52 56 0.21306 52 57 0.20383 52 58 -0.24499 6 Singlet-A 5.9503 208.37 0.0050 0.000 49 56 -0.13925 49 57 -0.10892 49 58 0.12011 50 53 0.11817 50 55 0.22055 50 56 0.33940 50 57 0.26737 50 58 -0.26242 51 56 -0.16701 52 55 -0.15771 7 Singlet-A 5.9771 207.43 0.0131 0.000 51 55 0.23622 51 57 0.10810 52 54 0.16705 52 55 -0.38877 52 56 0.44177 8 Singlet-A 6.1294 202.28 0.0369 0.000 51 53 -0.17326 51 55 -0.20752 51 56 0.12462 52 54 0.17359 52 56 -0.13298 52 57 0.56371 9 Singlet-A 6.1779 200.69 0.0134 0.000 50 54 0.22697 50 56 -0.13131 51 54 0.17238 51 55 -0.35882 51 56 -0.22058 52 56 0.36786 52 58 0.18331 10 Singlet-A 6.2336 198.90 0.0237 0.000 51 55 0.38364 51 56 -0.14869 51 57 -0.19291 51 59 -0.11494 52 55 0.15555 52 57 0.13108 52 58 0.43959 PT6249.600S 2024-09-11T06:44:52.000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20884 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89039 -5.88478 -1.04946 -0.94227 -0.92521 -0.80304 -0.78697 -0.72382 -0.71944 -0.69433 -0.64533 -0.60650 -0.58470 -0.58206 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37226 -0.35771 -0.35292 -0.34892 -0.32845 -0.27039 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01757 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08049 0.08380 0.08955 0.09291 0.09421 0.10120 0.10584 0.10706 0.11310 0.11959 0.12379 0.12603 0.13147 0.13697 0.13925 0.14472 0.15174 0.15387 0.16650 0.16861 0.17341 0.17908 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22461 0.22534 0.23380 0.23540 0.24197 0.24607 0.25217 0.25673 0.26374 0.26642 0.26985 0.27943 0.28179 0.28813 0.29631 0.30044 0.30731 0.30918 0.31523 0.32513 0.32857 0.34281 0.34556 0.35080 0.35601 0.36659 0.36987 0.37408 0.38051 0.38846 0.40121 0.42275 0.42861 0.44510 0.44653 0.45823 0.47933 0.49503 0.50740 0.51120 0.52274 0.53366 0.54090 0.55158 0.55766 0.56283 0.56757 0.57610 0.59078 0.59673 0.60460 0.62023 0.63213 0.63298 0.65170 0.66098 0.66701 0.66909 0.67012 0.68455 0.68817 0.69566 0.70720 0.71027 0.71872 0.72121 0.72425 0.73127 0.73710 0.74301 0.75381 0.76237 0.77461 0.79228 0.79370 0.83253 0.84319 0.85099 0.85957 0.87246 0.88708 0.90011 0.90396 0.92647 0.93834 0.95535 0.97067 0.98769 1.00332 1.03716 1.03973 1.05257 1.08354 1.09237 1.09984 1.11202 1.12509 1.14770 1.16540 1.19333 1.20434 1.20568 1.23652 1.25098 1.28371 1.30834 1.33840 1.35217 1.37235 1.38906 1.39997 1.42184 1.44451 1.45600 1.46950 1.47857 1.48959 1.50992 1.52747 1.53949 1.54242 1.54686 1.55263 1.56894 1.57768 1.58395 1.59879 1.60504 1.60859 1.61688 1.62321 1.62502 1.64587 1.65300 1.65779 1.66949 1.68317 1.69215 1.70829 1.71188 1.73242 1.73509 1.75058 1.75718 1.76978 1.77518 1.78272 1.78628 1.79973 1.81073 1.83687 1.84736 1.85874 1.87197 1.89162 1.91827 1.95446 1.96188 1.99007 2.01125 2.02470 2.03218 2.03476 2.06002 2.06638 2.07557 2.09860 2.11753 2.12285 2.14870 2.16192 2.17059 2.17966 2.20125 2.26629 2.28008 2.29305 2.30057 2.30698 2.34785 2.39363 2.42005 2.44272 2.44893 2.45389 2.46706 2.47291 2.49432 2.49862 2.51202 2.52066 2.52430 2.55221 2.55884 2.58047 2.58350 2.59283 2.59845 2.60128 2.62298 2.62836 2.63671 2.64684 2.66931 2.66983 2.68288 2.69161 2.70765 2.71160 2.74406 2.75201 2.77447 2.80112 2.81710 2.82460 2.83355 2.84551 2.86206 2.87531 2.88970 2.90677 2.93235 2.96818 2.97710 3.00560 3.06005 3.08471 3.09854 3.13845 3.16124 3.19362 3.29108 3.34350 3.37216 3.42639 3.51920 3.54516 3.61017 3.64548 3.70893 3.75509 3.76556 3.76935 3.78708 3.80520 3.80603 3.81595 3.82747 3.83454 3.86306 3.94629 4.02987 4.10219 4.16278 4.22541 4.34616 4.81775 4.85242 4.85639 4.91840 5.09052 5.24890 5.75883 7.94458 17.35115 17.48683 17.50542 23.82274 23.85007 23.86234 23.90436 23.92105 23.93146 23.96041 23.96536 35.51032 35.59483 49.99828 189.11235 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 S O N N 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 0.297054 -0.308832 -0.093540 0.025974 -0.184778 -0.335542 -0.321909 -0.424735 -0.303026 -0.338174 -0.305176 -0.575843 0.150638 0.154982 0.139809 0.138170 0.190148 0.145578 0.130978 0.154043 0.153652 0.123533 0.140268 0.138612 0.283761 0.171086 0.204195 0.136998 0.168810 0.143269 -0.00000 -3.0153 -1.4117 0.6422 3.3907 -76.5262 -85.2128 -86.0207 -5.8919 1.5442 -0.8355 6.0603 -2.6262 -3.4341 -5.8919 1.5442 -0.8355 15.9970 -0.2292 2.5348 -15.3151 -10.3532 -4.1706 -5.1959 2.2942 -3.2382 -3.3709 -2896.9416 -900.3745 -481.1382 -34.7498 19.4376 -18.7386 4.8913 15.0258 2.6508 -659.6984 -585.2473 -229.9778 2.5703 -1.9680 4.6730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum prothiocarb CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8278539 RMSD=3.217e-09 PG=C01 [X(C8H18N2O1S1)] 0 -1.8817996294 0.7143639743 -0.9933990472 0 -1.7080724861 -1.7291412483 0.099162756 0 2.3926246763 0.8185816311 -0.0698606529 0 0.2095928048 -0.9071466058 -0.8461955732 0 1.9617347172 -1.5085803844 0.8197418661 0 2.9826411049 -0.4220020586 0.4596055665 0 1.0974924393 -1.9631945314 -0.3642705371 0 1.6521755067 1.5598156625 0.9520787394 0 3.4135798101 1.6620470675 -0.6864956199 0 -1.0956138694 -0.8529226442 -0.4795295947 0 -3.505269041 0.4928783014 -0.1649971414 0 -3.4712279493 0.7605589808 1.3362293624 0 2.5194452614 -2.3730264714 1.1969431627 0 1.3103386382 -1.1840420749 1.6364040385 0 3.6477699385 -0.8197244971 -0.3144037951 0 3.6154829987 -0.2050485824 1.3405471519 0 0.4753103573 -2.8115515972 -0.080133156 0 1.73860417 -2.2797245701 -1.1942324785 0 2.2935059645 1.8517551474 1.802545572 0 0.8224781116 0.9631564544 1.332228138 0 1.2275686232 2.463678858 0.5110810826 0 4.1868722013 1.9864108286 0.033076721 0 2.9475634021 2.5544825985 -1.1102507296 0 3.9060506022 1.1187785103 -1.4964210231 0 0.68639086 -0.0386058609 -1.0731262851 0 -4.1732092776 1.1837031185 -0.6842686405 0 -3.8290047174 -0.5264433626 -0.3767877064 0 -4.4726421719 0.6350601697 1.7613527318 0 -2.803023803 0.0543890737 1.8316437778 0 -3.1323461019 1.7770058309 1.5507452319 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8818,.7144,-.9934;-1.7081,-1.7291,.0992;2.3926,.8186,-.0699;.2096,-.9071,-.8462;1.9617,-1.5086,.8197;2.9826,-.422,.4596;1.0975,-1.9632,-.3643;1.6522,1.5598,.9521;3.4136,1.662,-.6865;-1.0956,-.8529,-.4795;-3.5053,.4929,-.165;-3.4712,.7606,1.3362;2.5194,-2.373,1.1969;1.3103,-1.184,1.6364;3.6478,-.8197,-.3144;3.6155,-.205,1.3405;.4753,-2.8116,-.0801;1.7386,-2.2797,-1.1942;2.2935,1.8518,1.8025;.8225,.9632,1.3322;1.2276,2.4637,.5111;4.1869,1.9864,.0331;2.9476,2.5545,-1.1103;3.9061,1.1188,-1.4964;.6864,-.0386,-1.0731;-4.1732,1.1837,-.6843;-3.829,-.5264,-.3768;-4.4726,.6351,1.7614;-2.803,.0544,1.8316;-3.1323,1.777,1.5507; 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 prothiocarb CONF8 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 638 A 638 908 710 52 52 866.0939077686 30 30 30 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 -0.0289098109 0.000000 2.682273 0.000000 4.374299 4.830650 0.000000 2.650450 2.290593 2.889024 0.000000 4.796011 3.746380 2.528387 2.491399 0.000000 5.202435 4.882758 1.472244 3.103269 1.533819 0.000000 4.054788 2.853199 3.082584 1.461456 1.534755 2.570570 0.000000 4.121729 4.778700 1.463575 3.376498 3.086810 2.437267 3.801585 0.000000 5.388259 6.192636 1.460829 4.109963 3.798616 2.417130 4.313985 2.407888 0.000000 1.827166 1.215627 3.889674 1.356816 3.386056 4.207117 2.460834 3.926978 5.167275 0.000000 1.836017 2.870029 5.907646 4.027940 5.904547 6.581802 5.220864 5.383814 7.036291 2.777868 0.000000 2.820565 3.292060 6.030358 4.592675 5.910401 6.619618 5.584240 5.199581 7.232197 3.397624 1.525284 0.000000 5.805216 4.414931 3.436166 3.414475 1.095714 2.136519 2.151116 4.034769 4.541876 4.264965 6.809220 6.762169 0.000000 4.550775 3.430896 2.844852 2.729764 1.093883 2.182236 2.157564 2.848492 4.233168 3.221090 5.408067 5.170586 1.751784 0.000000 5.778460 5.448222 2.078278 3.480159 2.145582 1.095294 2.795340 3.353891 2.520414 4.746373 7.274010 7.476765 2.443365 3.066262 0.000000 6.042577 5.674869 2.128955 4.107904 2.169174 1.106172 3.512514 2.668376 2.763279 5.091842 7.311558 7.152195 2.433526 2.521835 1.765710 0.000000 4.338445 2.443547 4.105371 2.069835 2.171858 3.505420 1.089750 4.643202 5.386482 2.542351 5.174115 5.508287 2.449840 2.508497 3.753233 4.321212 0.000000 4.702364 3.722310 3.360276 2.083981 2.168074 2.780996 1.095469 4.399567 4.312877 3.252592 6.020370 6.541323 2.517169 3.065360 2.559416 3.775190 1.766343 0.000000 5.152101 5.633557 2.140836 4.355464 3.516793 2.729170 4.547459 1.104458 2.736034 4.899927 6.272445 5.885603 4.273942 3.195354 3.667739 2.488274 5.347592 5.133977 0.000000 3.575410 3.895203 2.110004 2.935846 2.769482 2.710431 3.393710 1.090373 3.358199 3.203074 4.603503 4.298485 3.745413 2.222834 3.724558 3.027482 4.045208 4.211718 1.781777 0.000000 3.871916 5.134920 2.097902 3.773717 4.051310 3.377882 4.514462 1.091668 2.618291 4.168733 5.171159 5.065587 5.053026 3.818255 4.161675 3.675902 5.361295 5.066471 1.782850 1.757825 0.000000 6.284945 6.968505 2.143302 4.996453 4.217232 2.726271 5.030063 2.729695 1.104978 6.019073 7.838298 7.864313 4.810363 4.571310 2.878501 2.615045 6.067038 5.069538 2.594993 3.748865 3.035416 0.000000 5.169375 6.441045 2.098504 4.421435 4.604912 3.365285 4.938487 2.630702 1.092328 5.324988 6.839793 7.099599 5.457726 4.919470 3.536797 3.750672 5.997291 4.983793 3.066920 3.607494 2.365448 1.779267 0.000000 5.823727 6.494221 2.101345 4.265087 4.005994 2.655698 4.320685 3.357025 1.092542 5.471592 7.555931 7.910529 4.622725 4.674965 2.285097 3.144095 5.405862 4.042149 3.744427 4.187349 3.607366 1.780733 1.768918 0.000000 2.677484 3.156838 2.156976 1.016463 2.714825 2.787297 2.091775 2.754841 3.237169 2.047196 4.321711 4.871289 3.736686 3.007140 3.155245 3.799092 2.952934 2.478797 3.798127 2.609172 3.010650 4.192582 3.440696 3.447452 0.000000 2.359322 3.895552 6.604619 4.858686 6.866438 7.422461 6.147004 6.062524 7.601854 3.696127 1.092257 2.180422 7.809027 6.407889 8.081970 8.166532 6.159202 6.870585 6.960528 5.391826 5.677640 8.429109 7.264014 8.120237 5.026029 0.000000 2.389858 2.484223 6.372752 4.083571 5.994075 6.863598 5.131743 6.013460 7.572347 2.754736 1.090265 2.172281 6.796272 5.558617 7.482785 7.646760 4.882300 5.894106 6.920293 5.174547 5.941218 8.410512 7.480103 7.986953 4.594744 1.771333 0.000000 3.782514 3.999396 7.107666 5.576830 6.847119 7.641543 6.503507 6.246878 8.321007 4.317403 2.160289 1.095130 7.632590 6.063630 8.506836 8.142520 6.304953 7.470678 6.874795 5.322602 6.115507 8.933100 8.184726 9.002753 5.924839 2.524229 2.516943 0.000000 3.043861 2.716871 5.585201 4.143819 5.115637 5.965179 4.909858 4.784218 6.897228 3.013301 2.161480 1.091150 5.884205 4.300184 6.854366 6.442493 4.755626 5.935520 5.404256 3.770880 4.877934 7.471693 6.926360 7.564431 4.541184 3.079379 2.503432 1.769109 0.000000 3.027498 4.053235 5.836972 4.911065 6.105661 6.589332 5.962207 4.826719 6.918642 3.897027 2.175276 1.092713 7.020733 5.339718 7.496117 7.036044 6.060512 6.907830 5.432206 4.043604 4.534455 7.477842 6.682116 7.697890 4.976334 2.535881 3.083277 1.773355 1.776166 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.917,-.7313,-.9474;1.7629,1.7026,.1694;-2.3674,-.7913,-.067;-.1553,.9149,-.8035;-1.9163,1.5208,.8515;-2.9471,.451,.4698;-1.0347,1.9769,-.3191;-1.6465,-1.5525,.9542;-3.3927,-1.6152,-.7026;1.1454,.8403,-.4246;3.5347,-.539,-.1007;3.4824,-.822,1.3972;-2.4669,2.3882,1.2324;-1.2772,1.1795,1.671;-3.5995,.8652,-.3065;-3.5914,.2328,1.3421;-.4048,2.8143,-.0198;-1.6635,2.3102,-1.1519;-2.2999,-1.8453,1.7951;-.8133,-.9704,1.3488;-1.2289,-2.4569,.5078;-4.1771,-1.9374,.0058;-2.9336,-2.509,-1.1313;-3.8702,-1.0573,-1.5115;-.6407,.0549,-1.0443;4.1991,-1.2327,-.6207;3.8733,.4783,-.2985;4.481,-.7136,1.8334;2.8182,-.1127,1.8935;3.1287,-1.8363,1.5975; 1.2307304 0.4333298 0.3783626 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= 638 RedAO= T EigKep= 1.38D-05 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 709 709 709 709 709 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.832421352173 -898.865889004783 -0.033467652610 -898.865756977815 0.000132026968 -898.866116426426 -0.000359448611 -898.866120447776 -0.000004021350 -898.866124025120 -0.000003577345 -898.866124484801 -0.000000459681 -898.866124503523 -0.000000018721 -898.866124504731 -0.000000001208 -898.866124504922 -0.000000000192 -898.866124505 10 8.958775804523e+02 -3.844430347724e+03 1.183621644809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414556831 LenY= 1414052021 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. PT4867.600S 2024-09-11T06:55:04.000 -88.84323 -19.09599 -14.33169 -14.32440 -10.28692 -10.20691 -10.20599 -10.19743 -10.19556 -10.19386 -10.17929 -10.15921 -7.92896 -5.89223 -5.88889 -5.88399 -1.04515 -0.94026 -0.92283 -0.80085 -0.78536 -0.72199 -0.71815 -0.69273 -0.64390 -0.60526 -0.58358 -0.58013 -0.50874 -0.49282 -0.48267 -0.47154 -0.46404 -0.45156 -0.43935 -0.43304 -0.42854 -0.40954 -0.40171 -0.39584 -0.38703 -0.38234 -0.38072 -0.37113 -0.35678 -0.35213 -0.34798 -0.32750 -0.26997 -0.26004 -0.24259 -0.23351 -0.00699 0.00059 0.00793 0.01242 0.01583 0.02008 0.02872 0.03163 0.03773 0.03870 0.04329 0.04861 0.05416 0.05715 0.06490 0.06825 0.07243 0.07821 0.08183 0.08721 0.09093 0.09263 0.09695 0.10345 0.10413 0.11064 0.11610 0.12093 0.12373 0.12903 0.13357 0.13644 0.14187 0.14766 0.14985 0.16048 0.16460 0.16836 0.17538 0.17717 0.17986 0.18443 0.18725 0.19110 0.19244 0.20165 0.20457 0.20935 0.21340 0.21495 0.21751 0.22082 0.22692 0.23027 0.23557 0.24309 0.24480 0.25154 0.25650 0.25988 0.26770 0.27252 0.27311 0.27831 0.28243 0.28560 0.29411 0.29543 0.30281 0.30846 0.31395 0.31565 0.32381 0.32748 0.32877 0.33233 0.33456 0.33913 0.34542 0.34884 0.35246 0.36033 0.36522 0.37106 0.37876 0.38438 0.40277 0.40481 0.40865 0.41304 0.42021 0.42392 0.43805 0.44461 0.45567 0.46015 0.46245 0.47369 0.48305 0.48412 0.48940 0.49217 0.50579 0.51272 0.51842 0.52440 0.52797 0.53088 0.53456 0.54673 0.55691 0.56374 0.57044 0.57511 0.58590 0.59149 0.59476 0.60080 0.60265 0.60504 0.61328 0.61531 0.62050 0.62773 0.63214 0.63808 0.64363 0.65652 0.66051 0.66397 0.66780 0.67947 0.68419 0.68683 0.69360 0.69452 0.70103 0.70592 0.71595 0.72197 0.72328 0.73208 0.73818 0.74953 0.76174 0.76347 0.77013 0.78329 0.79194 0.79883 0.80836 0.80897 0.82077 0.82468 0.83777 0.85171 0.86287 0.86933 0.87546 0.88014 0.89065 0.90370 0.91067 0.91499 0.92819 0.94201 0.94731 0.96013 0.96403 0.97051 0.97384 0.98530 1.00131 1.01308 1.01926 1.03658 1.04491 1.05257 1.05554 1.06235 1.07208 1.07833 1.08141 1.09104 1.09589 1.10018 1.11159 1.12096 1.12717 1.13426 1.14236 1.14564 1.14725 1.15529 1.16082 1.16683 1.17545 1.18037 1.18457 1.19068 1.20147 1.20965 1.21652 1.22127 1.22342 1.23363 1.23758 1.24983 1.25275 1.26008 1.26672 1.26976 1.28191 1.29037 1.29819 1.30225 1.31916 1.32701 1.33454 1.34314 1.34597 1.34936 1.35834 1.36386 1.36949 1.38485 1.39762 1.40600 1.41347 1.42082 1.42888 1.43950 1.44042 1.44621 1.44969 1.45232 1.46396 1.47572 1.47714 1.48371 1.49859 1.50183 1.51076 1.51463 1.52297 1.54048 1.54790 1.56202 1.56767 1.58105 1.59234 1.60139 1.61849 1.63784 1.64901 1.65872 1.68584 1.69541 1.70472 1.71159 1.72923 1.74251 1.74708 1.77280 1.78617 1.82118 1.83373 1.84547 1.85135 1.87683 1.88450 1.88678 1.89261 1.90807 1.92563 1.93437 1.95232 1.95728 1.96231 1.97920 2.00161 2.01476 2.02012 2.02823 2.04944 2.05356 2.05800 2.07607 2.07754 2.09925 2.12321 2.13653 2.14117 2.14666 2.16656 2.18086 2.19622 2.20614 2.22446 2.22964 2.24594 2.26803 2.27518 2.29880 2.31530 2.31623 2.34888 2.35642 2.39936 2.44214 2.45224 2.48179 2.49298 2.51374 2.52238 2.58925 2.60016 2.61261 2.65512 2.66932 2.68339 2.68809 2.70242 2.71852 2.78207 2.79618 2.79884 2.80685 2.84202 2.84723 2.87669 2.89283 2.90602 2.90780 2.91678 2.91837 2.93428 2.95003 2.95913 2.96307 2.97169 2.98240 2.99195 3.00292 3.01900 3.02091 3.03514 3.05162 3.05871 3.07253 3.08749 3.09441 3.11348 3.11707 3.12877 3.13654 3.15323 3.16424 3.17449 3.19669 3.20047 3.21738 3.22735 3.23666 3.24471 3.25618 3.26415 3.27238 3.28333 3.28806 3.31153 3.31340 3.31718 3.33512 3.34642 3.36191 3.37556 3.39298 3.39879 3.41253 3.42393 3.44607 3.45852 3.47702 3.49801 3.53585 3.56680 3.58160 3.59436 3.60970 3.61455 3.61638 3.65560 3.67427 3.68058 3.69710 3.72546 3.75342 3.76801 3.79007 3.79539 3.80073 3.84407 3.87003 3.87114 3.88187 3.90198 3.91620 3.94180 3.94322 3.95750 3.97744 3.98452 4.01038 4.02614 4.04150 4.07875 4.09222 4.09703 4.12879 4.14820 4.15725 4.19430 4.21879 4.23993 4.25712 4.27833 4.28047 4.29922 4.30349 4.30688 4.32086 4.32280 4.32868 4.34748 4.36096 4.36786 4.37496 4.39161 4.40522 4.42236 4.43453 4.45487 4.47540 4.48297 4.49585 4.52081 4.52486 4.54034 4.55420 4.55723 4.57205 4.58001 4.59323 4.60853 4.62841 4.63481 4.63821 4.65112 4.66348 4.66831 4.67468 4.69088 4.70361 4.70797 4.73143 4.75931 4.79885 4.81346 4.82467 4.86529 4.88001 4.92074 4.93567 4.96050 4.96403 4.98123 5.01647 5.02245 5.07026 5.09778 5.11417 5.13958 5.16132 5.26190 5.28563 5.33951 5.38367 5.40383 5.50492 5.51337 5.54762 5.58698 5.61145 5.62239 5.64375 5.72589 5.75617 5.76310 5.76598 5.78075 5.78453 5.80932 5.81378 5.82757 5.84727 5.85599 5.87006 5.90928 5.94235 5.97841 6.25998 6.33083 6.65624 6.83248 7.15191 7.15839 7.20031 7.21665 7.23110 7.25662 7.28969 7.30512 7.31713 7.35380 7.37125 7.38850 7.39907 7.42582 7.46741 7.51786 7.54627 7.63898 7.67743 7.74460 7.75998 7.79674 7.82260 7.85745 7.94595 7.97614 7.98072 8.02883 8.04352 8.04515 8.06718 8.08569 8.12104 8.15975 8.17090 8.19670 8.24212 8.36865 8.43899 8.46015 8.57289 10.42382 10.61996 10.63500 10.65939 10.74855 10.82698 11.15017 11.27569 11.31528 11.35510 14.42007 14.47115 14.69756 14.83249 15.07247 17.51174 17.93659 17.96545 24.17070 24.26531 24.34470 24.36034 24.43598 24.44225 24.50929 25.10590 35.98851 36.12318 50.45451 189.43066 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 S O N N 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 -0.307259 -0.693433 -0.515167 -0.563054 -0.083789 -0.166361 0.020115 -0.371478 -0.115840 0.644259 -0.320183 -0.350598 0.132634 0.146462 0.150000 0.126564 0.164856 0.148044 0.134417 0.171230 0.165877 0.122382 0.140236 0.136518 0.258357 0.151435 0.202387 0.144015 0.172659 0.154713 -0.00000 -2.9207 -1.3966 0.5869 3.2902 -76.5617 -85.0276 -85.6920 -5.7860 1.5073 -0.8008 5.8654 -2.6005 -3.2649 -5.7860 1.5073 -0.8008 16.7801 0.0821 1.9603 -14.4961 -9.9250 -4.2312 -4.7528 2.4280 -3.2778 -3.2068 -2897.5782 -900.3213 -480.0176 -33.5544 18.5716 -17.7824 4.6545 14.2361 2.7797 -659.1278 -584.4989 -229.5108 2.7154 -1.9860 4.5628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-11T00:00:00.000 0 Single Point prothiocarb CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8661245 RMSD=7.237e-09 Dipole=1.1397361,0.5613102,0.2481252 Quadrupole=4.4897892,-2.0524553,-2.4373339,-4.2149724,-1.1050102,0.5438947 PG=C01 [X(C8H18N2O1S1)] 0 -1.8817996294 0.7143639743 -0.9933990472 0 -1.7080724861 -1.7291412483 0.099162756 0 2.3926246763 0.8185816311 -0.0698606529 0 0.2095928048 -0.9071466058 -0.8461955732 0 1.9617347172 -1.5085803844 0.8197418661 0 2.9826411049 -0.4220020586 0.4596055665 0 1.0974924393 -1.9631945314 -0.3642705371 0 1.6521755067 1.5598156625 0.9520787394 0 3.4135798101 1.6620470675 -0.6864956199 0 -1.0956138694 -0.8529226442 -0.4795295947 0 -3.505269041 0.4928783014 -0.1649971414 0 -3.4712279493 0.7605589808 1.3362293624 0 2.5194452614 -2.3730264714 1.1969431627 0 1.3103386382 -1.1840420749 1.6364040385 0 3.6477699385 -0.8197244971 -0.3144037951 0 3.6154829987 -0.2050485824 1.3405471519 0 0.4753103573 -2.8115515972 -0.080133156 0 1.73860417 -2.2797245701 -1.1942324785 0 2.2935059645 1.8517551474 1.802545572 0 0.8224781116 0.9631564544 1.332228138 0 1.2275686232 2.463678858 0.5110810826 0 4.1868722013 1.9864108286 0.033076721 0 2.9475634021 2.5544825985 -1.1102507296 0 3.9060506022 1.1187785103 -1.4964210231 0 0.68639086 -0.0386058609 -1.0731262851 0 -4.1732092776 1.1837031185 -0.6842686405 0 -3.8290047174 -0.5264433626 -0.3767877064 0 -4.4726421719 0.6350601697 1.7613527318 0 -2.803023803 0.0543890737 1.8316437778 0 -3.1323461019 1.7770058309 1.5507452319