Gaussian 16 GINC-BELVIS6 ALCAMI Optimization prothiocarb CONF5 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:-1.8463,.7753,.7953;-1.7751,-1.7577,-.0101;2.4484,.8351,-.0272;.2017,-.8131,.6105;2.0793,-1.5103,-.8331;3.0662,-.4289,-.4039;1.0796,-1.9029,.2508;3.3768,1.6854,.6838;1.8693,1.5296,-1.159;-1.1253,-.8221,.3895;-3.5615,.4943,.2852;-3.782,.6348,-1.2085;1.5423,-1.2236,-1.7405;2.6631,-2.3955,-1.0999;3.8171,-.284,-1.1995;3.6148,-.799,.4677;1.6207,-2.2407,1.141;.4684,-2.7393,-.0836;3.7431,1.1778,1.5768;2.8733,2.5975,1.0056;4.2498,1.9793,.0809;2.6133,1.7876,-1.928;1.3975,2.4528,-.8224;1.0914,.9292,-1.629;.6784,.0605,.8054;-3.8632,-.4901,.6406;-4.1414,1.2337,.8396;-3.2249,-.1228,-1.7558;-4.8396,.5089,-1.4475;-3.4711,1.6163,-1.5647; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484667/Gau-1518220.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484667/" 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 CONF5 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 1.799 1.8114 1.2071 1.4565 1.4459 1.4486 1.4449 1.3453 1.0142 1.5256 1.5258 1.0927 1.0934 1.1036 1.0943 1.0952 1.0886 1.0906 1.0904 1.1009 1.1007 1.0901 1.0892 1.5164 1.0892 1.091 1.088 1.0915 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 100.2687 111.4167 112.5574 111.0339 123.6019 114.3231 120.0683 113.9759 111.4461 107.2847 109.5958 108.3496 105.7897 114.4219 111.1705 107.4674 109.2953 107.9786 106.1101 112.388 109.3021 108.3488 109.4555 110.3246 106.8607 110.1545 109.9067 113.3827 107.6214 107.8453 107.733 112.8316 109.7437 110.9993 108.0398 108.0864 106.9205 123.1717 110.6318 126.1916 113.622 108.0936 104.7771 111.398 111.1298 107.4278 110.885 110.2337 111.3465 107.7985 108.4666 107.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -4.8689 175.8919 -80.223 43.9586 158.2921 165.2175 -70.3781 45.3321 -69.3031 55.1013 170.8114 -58.2045 -176.6209 62.7488 175.4745 57.0581 -63.5722 -60.9897 178.4732 60.5044 64.6974 -55.8397 -173.8084 114.5908 -123.6769 -7.5766 -49.2473 72.4851 -171.4147 -173.447 7.342 -10.4899 170.2992 -60.7638 173.8409 58.8357 63.9207 -61.4746 -176.4798 179.2876 53.8923 -61.113 64.3058 -57.3392 -174.6537 -61.3615 176.9936 59.6791 -176.3469 62.0081 -55.3064 63.7925 -176.9112 -57.0794 -58.5816 60.7147 -179.4535 -178.3372 -59.0409 60.7908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 590 392 865.0352875385 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= 1.96D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00408 0.00546 0.00622 0.00662 0.00762 0.00953 0.01052 0.01081 0.02074 0.02372 0.02853 0.03821 0.04379 0.04582 0.04964 0.05112 0.05117 0.05549 0.05688 0.05738 0.05817 0.06223 0.07271 0.07302 0.07609 0.07637 0.08559 0.09576 0.09901 0.11632 0.12445 0.13231 0.13694 0.14073 0.14320 0.15389 0.15880 0.15980 0.16004 0.16012 0.16039 0.16101 0.16117 0.16687 0.17446 0.17579 0.21300 0.21977 0.22205 0.22764 0.23660 0.24394 0.24955 0.25560 0.28906 0.30183 0.30547 0.33090 0.33479 0.33600 0.34221 0.34331 0.34414 0.34485 0.34561 0.34659 0.34702 0.34752 0.34781 0.34846 0.34868 0.34909 0.34989 0.35152 0.37181 0.37788 0.38773 0.38928 0.41654 0.44518 0.51610 0.53023 0.99944 -3.46173668e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.45277 3.46963 2.29721 2.78212 2.76059 2.76577 2.76174 2.56402 1.92085 2.89851 2.90025 2.06714 2.07060 2.09036 2.06981 2.07015 2.05933 2.06460 2.06420 2.08810 2.08712 2.06295 2.06050 2.88237 2.06029 2.06406 2.06197 2.06950 2.06493 1.72151 1.93720 1.95889 1.93464 2.12270 1.98901 2.06864 1.98616 1.94063 1.87648 1.90553 1.89495 1.85474 1.99833 1.92882 1.87047 1.91002 1.88900 1.86145 1.96324 1.89083 1.87720 1.91825 1.92938 1.88253 1.91860 1.91486 1.96459 1.88702 1.88944 1.88744 1.95818 1.91136 1.92972 1.89449 1.89445 1.87336 2.13578 1.95216 2.19503 1.98575 1.86260 1.82340 1.94112 1.95040 1.89380 1.92513 1.91937 1.94268 1.88552 1.89966 1.89018 -0.13389 3.02893 -1.35201 0.79548 2.79953 2.89935 -1.21756 0.80423 -1.20814 0.95813 2.97992 -1.02550 -3.09841 1.08221 3.06835 0.99544 -1.10713 -1.04542 3.13289 1.07214 1.13168 -0.97319 -3.03394 1.72647 -2.43272 -0.40214 -0.93587 1.18813 -3.06448 -2.97101 0.19267 -0.32961 2.83408 -1.04110 3.06584 1.04367 1.11933 -1.05692 -3.07908 -3.14035 0.96659 -1.05558 1.15765 -0.95068 -3.02680 -1.02168 -3.13001 1.07706 -3.03672 1.13814 -0.93798 1.08794 -3.11738 -1.02260 -1.01601 1.06186 -3.12655 -3.13540 -1.05752 1.03725 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00000 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00007 -0.00001 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00009 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00052 -0.00052 -0.00052 -0.00034 -0.00034 -0.00034 0.00011 0.00009 -0.00008 -0.00011 0.00016 0.00017 0.00016 0.00015 0.00016 0.00015 0.00016 0.00017 0.00016 0.00017 0.00018 0.00016 0.00017 0.00018 0.00015 0.00017 0.00018 0.00016 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -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 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00011 0.00002 -0.00000 0.00003 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00014 0.00016 0.00006 0.00006 0.00006 -0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 0.00007 0.00009 0.00011 0.00013 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00009 0.00006 0.00004 0.00003 -0.00007 -0.00010 -0.00009 -0.00005 -0.00008 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00054 -0.00056 -0.00055 -0.00038 -0.00041 -0.00040 0.00018 0.00018 0.00003 0.00002 0.00013 0.00015 0.00016 0.00012 0.00014 0.00015 0.00015 0.00017 0.00017 0.00015 0.00019 0.00017 0.00014 0.00019 0.00016 0.00013 0.00018 0.00015 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 3.45279 3.46960 2.29722 2.78213 2.76058 2.76577 2.76173 2.56400 1.92084 2.89850 2.90026 2.06714 2.07060 2.09036 2.06981 2.07015 2.05933 2.06460 2.06420 2.08810 2.08712 2.06295 2.06051 2.88237 2.06030 2.06406 2.06198 2.06950 2.06493 1.72145 1.93721 1.95887 1.93467 2.12267 1.98900 2.06862 1.98614 1.94064 1.87647 1.90553 1.89494 1.85476 1.99834 1.92882 1.87048 1.91000 1.88901 1.86145 1.96325 1.89079 1.87722 1.91825 1.92938 1.88255 1.91861 1.91486 1.96459 1.88702 1.88944 1.88743 1.95819 1.91138 1.92972 1.89447 1.89444 1.87335 2.13576 1.95215 2.19505 1.98577 1.86260 1.82341 1.94110 1.95042 1.89379 1.92513 1.91936 1.94270 1.88553 1.89964 1.89018 -0.13380 3.02902 -1.35195 0.79552 2.79956 2.89928 -1.21766 0.80414 -1.20819 0.95806 2.97985 -1.02553 -3.09844 1.08219 3.06833 0.99541 -1.10715 -1.04541 3.13291 1.07215 1.13170 -0.97316 -3.03392 1.72593 -2.43328 -0.40269 -0.93625 1.18772 -3.06487 -2.97083 0.19285 -0.32959 2.83410 -1.04096 3.06599 1.04383 1.11946 -1.05678 -3.07893 -3.14020 0.96675 -1.05540 1.15780 -0.95049 -3.02663 -1.02153 -3.12982 1.07723 -3.03659 1.13831 -0.93783 1.08791 -3.11740 -1.02263 -1.01603 1.06185 -3.12656 -3.13540 -1.05752 1.03725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001206 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.703706e-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 1.8271 1.836 1.2156 1.4722 1.4608 1.4636 1.4614 1.3568 1.0165 1.5338 1.5347 1.0939 1.0957 1.1062 1.0953 1.0955 1.0898 1.0925 1.0923 1.105 1.1045 1.0917 1.0904 1.5253 1.0903 1.0923 1.0911 1.0951 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 98.6355 110.9932 112.236 110.847 121.6217 113.962 118.5246 113.7986 111.1896 107.5141 109.179 108.5724 106.269 114.4959 110.5133 107.1698 109.4362 108.2319 106.6534 112.4852 108.3367 107.5559 109.9075 110.5455 107.8609 109.9277 109.7132 112.5626 108.1181 108.2571 108.1425 112.1956 109.5128 110.5647 108.5462 108.5438 107.3354 122.3711 111.8503 125.7662 113.7752 106.719 104.4733 111.2179 111.7499 108.5068 110.3018 109.9715 111.3076 108.0326 108.8423 108.2995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -7.6714 173.5448 -77.4646 45.5779 160.4013 166.1206 -69.761 46.0789 -69.2214 54.897 170.7369 -58.7569 -177.5258 62.0061 175.8034 57.0345 -63.4336 -59.8984 179.5017 61.4293 64.8403 -55.7596 -173.832 98.9195 -139.3845 -23.0408 -53.6213 68.0748 -175.5816 -170.2265 11.0394 -18.8853 162.3806 -59.6504 175.6594 59.798 64.1331 -60.557 -176.4185 -179.9286 55.3813 -60.4802 66.3284 -54.47 -173.4226 -58.5378 -179.3362 61.7112 -173.9911 65.2104 -53.7422 62.3341 -178.6126 -58.5909 -58.213 60.8403 -179.138 -179.645 -60.5917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0280684828 0 0 0 0 0 0 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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5.888721 3.195318 4.273878 2.488344 3.667778 5.134271 5.347600 3.744382 3.066963 2.594893 0.000000 3.873434 5.136251 2.097894 3.773882 4.051302 3.377881 4.514616 2.618259 1.091667 4.169816 5.173110 5.067722 3.818139 5.052978 3.675937 4.161666 5.066899 5.361293 3.607361 2.365456 3.035304 1.782849 0.000000 3.577300 3.897128 2.110003 2.936159 2.769474 2.710439 3.393880 3.358193 1.090371 3.204672 4.605966 4.301116 2.222709 3.745333 3.027526 3.724560 4.212059 4.045194 4.187351 3.607513 3.748797 1.781774 1.757839 0.000000 2.677548 3.156924 2.156651 1.016472 2.714560 2.786932 2.091813 3.236880 2.754654 2.047289 4.321829 4.871330 3.006818 3.736473 3.798755 3.154836 2.479179 2.952941 3.447202 3.440431 4.192265 3.797911 3.010534 2.609077 0.000000 2.389869 2.484294 6.373681 4.083669 5.995169 6.864603 5.131888 7.572962 6.015396 2.754797 1.090260 2.172295 5.560427 6.797349 7.648325 7.483130 5.893724 4.882224 7.987033 7.480563 8.411522 6.922669 5.943015 5.176929 4.594897 0.000000 2.359350 3.895643 6.605548 4.858724 6.867429 7.423441 6.147133 7.602490 6.064522 3.696168 1.092255 2.180415 6.409496 7.810007 8.168094 8.082313 6.870336 6.159093 8.120323 7.264502 8.430165 6.963008 5.679581 5.394196 5.026125 1.771348 0.000000 3.043820 2.717154 5.586729 4.143737 5.117179 5.966989 4.910150 6.898694 4.786538 3.013353 2.161486 1.091149 4.302288 5.885820 6.445039 6.855708 5.935628 4.755329 7.565507 6.927547 7.473687 5.407299 4.879851 3.773400 4.541173 2.503476 3.079377 0.000000 3.782530 3.999582 7.109165 5.576794 6.848597 7.643269 6.503747 8.322423 6.249330 4.317448 2.160291 1.095130 6.065710 7.634148 8.145050 8.508017 7.470629 6.304680 9.003676 8.185898 8.935105 6.878048 6.117682 5.325222 5.924881 2.516941 2.524261 1.769104 0.000000 3.027520 4.053497 5.838608 4.911023 6.107102 6.591157 5.962532 6.920272 4.829268 3.897115 2.175267 1.092712 5.341567 7.022235 7.038630 7.497492 6.908078 6.060283 7.699086 6.683502 7.480039 5.435545 4.536745 4.046209 4.976369 3.083277 2.535822 1.776169 1.773357 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:-1.9172,-.7316,-.947;-1.7635,1.7027,.1687;2.3679,-.7912,-.0669;.1552,.9143,-.8028;1.9169,1.5211,.8511;2.9477,.4514,.469;1.0344,1.9767,-.319;3.3929,-1.6151,-.7029;1.6479,-1.5523,.955;-1.1457,.8401,-.4245;-3.5353,-.5391,-.101;-3.4835,-.8216,1.397;1.2783,1.1798,1.6711;2.4675,2.3887,1.2315;3.5926,.2337,1.3409;3.5993,.8656,-.3078;1.6627,2.3102,-1.1522;.4044,2.8139,-.0195;3.8698,-1.0573,-1.5123;2.9338,-2.5091,-1.131;4.1778,-1.9369,.0051;2.302,-1.8446,1.7956;1.2302,-2.457,.5092;.8148,-.9702,1.3501;.6406,.0542,-1.0432;-3.8738,.4782,-.2992;-4.1995,-1.2329,-.621;-2.8194,-.1122,1.8933;-4.4822,-.7129,1.8329;-3.13,-1.8358,1.5978; 1.2308976 0.4331813 0.3782442 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= 392 391 391 392 392 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 1.22482981e+00 -5.55587465e-01 2.06764828e-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 0.001438163 0.010963293 0.006070274 -0.008869882 -0.012178610 -0.005587856 -0.002957072 -0.000112178 0.002780514 0.004712200 0.001866141 0.003116002 0.000686433 -0.002553390 -0.003745265 0.004453068 -0.005671988 -0.000236587 0.002407158 -0.007422178 0.000164082 0.003547938 0.004741370 0.006507050 -0.005719127 0.003933698 -0.005468825 0.003315241 0.004729789 0.001975688 -0.006460115 -0.000825011 0.000989262 -0.001318796 -0.000164987 -0.003997736 -0.000765334 0.001041999 -0.000461402 0.000766425 -0.001508223 -0.000267050 0.001123938 0.001280079 -0.001673611 0.000286525 -0.000181920 0.001012645 0.000942383 -0.000090630 0.001534111 -0.001930001 -0.000165580 -0.000366650 0.000479136 -0.000988696 0.001264859 -0.000862783 0.001380114 0.000319778 0.001853156 0.000067369 -0.002592919 0.002582792 0.000119280 -0.001429288 -0.000535220 0.001266800 0.000749931 -0.000705741 -0.001049962 -0.000066322 0.000572975 0.002056686 -0.000055290 0.001304719 -0.001751584 0.000086010 -0.000128492 0.001308262 0.000845440 0.001597076 -0.001815920 -0.000519899 -0.002537367 -0.000442181 -0.000390254 0.000720606 0.002168158 -0.000556693 0.012178610 0.003222534 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.827850178013 -898.827853879685 -0.000003701672 -898.827853875899 0.000000003786 -898.827853934305 -0.000000058406 -898.827853937989 -0.000000003684 -898.827853938988 -0.000000001000 -898.827853939016 -0.000000000028 -898.827853939002 0.000000000014 -898.827853939 8 8.960102631325e+02 -3.844259458190e+03 1.183401788253e+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) PT32141.500S 2024-09-11T06:49:07.000 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 0.298015 -0.318931 -0.090624 -0.009983 -0.237540 -0.287318 -0.315374 -0.305860 -0.432451 -0.314549 -0.273564 -0.584478 0.154063 0.152626 0.136506 0.139675 0.145497 0.191681 0.138196 0.139391 0.123087 0.131106 0.151388 0.151796 0.306242 0.199146 0.168797 0.166811 0.133920 0.142731 -0.00000 -88.84371 -19.09723 -14.33293 -14.32488 -10.29005 -10.20883 -10.20782 -10.19925 -10.19746 -10.19582 -10.18107 -10.16049 -7.93049 -5.89412 -5.89039 -5.88478 -1.04944 -0.94227 -0.92519 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60651 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43416 -0.42945 -0.41041 -0.40253 -0.39700 -0.38812 -0.38301 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27037 -0.26086 -0.24257 -0.23357 -0.00603 0.00280 0.00889 0.01414 0.01758 0.02158 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07124 0.07474 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10705 0.11309 0.11959 0.12379 0.12602 0.13145 0.13696 0.13924 0.14471 0.15174 0.15387 0.16650 0.16862 0.17340 0.17907 0.18175 0.18597 0.19073 0.19388 0.19725 0.20246 0.20790 0.21179 0.21886 0.21930 0.22462 0.22534 0.23381 0.23539 0.24196 0.24608 0.25216 0.25673 0.26374 0.26640 0.26984 0.27942 0.28178 0.28813 0.29627 0.30044 0.30730 0.30921 0.31522 0.32510 0.32855 0.34280 0.34556 0.35083 0.35601 0.36661 0.36990 0.37409 0.38052 0.38848 0.40122 0.42273 0.42862 0.44508 0.44651 0.45823 0.47933 0.49498 0.50740 0.51119 0.52273 0.53365 0.54083 0.55156 0.55764 0.56283 0.56754 0.57612 0.59073 0.59674 0.60460 0.62022 0.63210 0.63298 0.65168 0.66093 0.66699 0.66908 0.67010 0.68452 0.68813 0.69565 0.70719 0.71027 0.71874 0.72120 0.72423 0.73129 0.73710 0.74302 0.75381 0.76238 0.77457 0.79225 0.79369 0.83253 0.84318 0.85099 0.85957 0.87245 0.88709 0.90010 0.90395 0.92649 0.93833 0.95535 0.97067 0.98762 1.00332 1.03717 1.03973 1.05261 1.08354 1.09237 1.09984 1.11201 1.12510 1.14765 1.16548 1.19332 1.20434 1.20568 1.23647 1.25096 1.28372 1.30834 1.33838 1.35207 1.37235 1.38907 1.39996 1.42180 1.44449 1.45599 1.46946 1.47856 1.48959 1.50990 1.52745 1.53949 1.54242 1.54683 1.55261 1.56893 1.57766 1.58392 1.59873 1.60498 1.60860 1.61686 1.62321 1.62499 1.64587 1.65299 1.65775 1.66950 1.68314 1.69213 1.70830 1.71188 1.73238 1.73504 1.75058 1.75713 1.76979 1.77516 1.78271 1.78631 1.79970 1.81075 1.83685 1.84737 1.85876 1.87195 1.89162 1.91826 1.95450 1.96191 1.99007 2.01121 2.02471 2.03218 2.03476 2.06004 2.06633 2.07555 2.09861 2.11750 2.12283 2.14869 2.16193 2.17058 2.17963 2.20123 2.26631 2.28002 2.29302 2.30057 2.30698 2.34786 2.39361 2.42006 2.44270 2.44897 2.45388 2.46704 2.47287 2.49429 2.49860 2.51201 2.52063 2.52427 2.55219 2.55880 2.58045 2.58347 2.59281 2.59848 2.60128 2.62295 2.62836 2.63672 2.64683 2.66930 2.66983 2.68285 2.69160 2.70764 2.71156 2.74408 2.75199 2.77445 2.80111 2.81707 2.82458 2.83354 2.84549 2.86204 2.87531 2.88967 2.90677 2.93238 2.96815 2.97709 3.00554 3.06006 3.08468 3.09851 3.13848 3.16126 3.19368 3.29106 3.34352 3.37217 3.42637 3.51920 3.54519 3.61020 3.64552 3.70892 3.75508 3.76557 3.76932 3.78708 3.80519 3.80602 3.81593 3.82747 3.83451 3.86303 3.94630 4.02982 4.10215 4.16277 4.22544 4.34618 4.81777 4.85239 4.85639 4.91845 5.09048 5.24891 5.75882 7.94457 17.35112 17.48681 17.50542 23.82272 23.85007 23.86232 23.90436 23.92102 23.93145 23.96040 23.96536 35.51032 35.59483 49.99828 189.11234 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 0.296986 -0.308879 -0.093584 0.025815 -0.184992 -0.335305 -0.321918 -0.303037 -0.424716 -0.338029 -0.305056 -0.575882 0.154961 0.150649 0.138164 0.139808 0.145588 0.190170 0.138610 0.140271 0.123539 0.130986 0.153634 0.154018 0.283875 0.204193 0.171077 0.168794 0.136993 0.143270 -0.00000 1.18673521e+00 -5.55409908e-01 2.52855502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0164 -1.4117 0.6427 3.3918 -76.5247 -85.2138 -86.0177 5.8922 -1.5444 -0.8353 6.0607 -2.6284 -3.4323 5.8922 -1.5444 -0.8353 -16.0042 -0.2370 2.5317 15.3236 -10.3666 -4.1728 5.1944 2.2987 -3.2338 3.3659 -2898.1232 -900.3182 -481.0403 34.7582 -19.4138 18.7433 4.8876 -15.0178 2.6346 -659.9044 -585.4282 -229.9465 2.5749 1.9620 -4.6822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 4.378E-9 3.504E-6 4.7054012,-2.1431005,-2.5623007,-4.2378275,1.1540436,-0.5204269 C01 [X(C8H18N2O1S1)] 1.17081 0.5648976 -0.3014153 -0.000005720 0.000008926 -0.000001314 -0.000009854 -0.000001457 -0.000001730 0.000000494 0.000006560 0.000001245 -0.000008242 0.000004914 -0.000000393 0.000001538 0.000001825 -0.000002957 0.000000853 -0.000004978 0.000003085 -0.000003526 0.000000298 0.000001392 -0.000003073 -0.000003696 0.000004893 -0.000000041 -0.000003157 0.000003370 0.000017023 -0.000006457 -0.000004213 0.000010722 -0.000000550 0.000000357 -0.000001509 -0.000001486 -0.000003410 0.000000708 0.000000528 0.000000960 0.000001438 -0.000000986 0.000002974 -0.000001153 -0.000000793 0.000000789 0.000000012 -0.000000351 0.000000170 -0.000001250 0.000003720 0.000000531 -0.000000142 0.000000110 0.000000073 -0.000000536 0.000000584 0.000002315 -0.000000073 0.000001082 0.000001085 0.000000822 0.000000452 0.000001544 0.000001154 0.000000557 -0.000000258 0.000000488 0.000001119 -0.000001051 -0.000000445 -0.000000697 -0.000000395 -0.000002616 -0.000004118 0.000003741 -0.000001841 -0.000001955 -0.000002890 0.000000018 -0.000000592 -0.000001610 0.000002668 0.000000116 -0.000002140 0.000000707 0.000000409 -0.000002708 0.000001374 0.000000074 -0.000003450 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:-1.8738,.731,.986;-1.7034,-1.741,-.0408;2.3884,.8278,.0036;.223,-.8848,.8549;1.9566,-1.5248,-.8161;2.9772,-.4246,-.4988;1.1092,-1.9502,.3908;3.4132,1.692,.5839;1.632,1.5376,-1.0289;-1.0873,-.8464,.5049;-3.5073,.4799,.1862;-3.4947,.7062,-1.3222;1.2936,-1.2254,-1.633;2.5133,-2.397,-1.1765;3.5981,-.2295,-1.3932;3.6535,-.7981,.2775;1.7621,-2.2415,1.2208;.4871,-2.8084,.1378;3.9182,1.1733,1.4022;2.9486,2.5939,.9889;4.176,1.9996,-.154;2.2615,1.8085,-1.8951;1.209,2.4515,-.6077;.8003,.9273,-1.3821;.6988,-.0083,1.0513;-3.8234,-.5346,.4304;-4.1713,1.1819,.6953;-2.8299,-.0105,-1.807;-4.5012,.5647,-1.73;-3.1635,1.7178,-1.5692; Gaussian 16 GINC-BELVIS6 ALCAMI Optimization prothiocarb CONF5 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:-1.8738,.731,.986;-1.7034,-1.741,-.0408;2.3884,.8278,.0036;.223,-.8848,.8549;1.9566,-1.5248,-.8161;2.9772,-.4246,-.4988;1.1092,-1.9502,.3908;3.4132,1.692,.5839;1.632,1.5376,-1.0289;-1.0873,-.8464,.5049;-3.5073,.4799,.1862;-3.4947,.7062,-1.3222;1.2936,-1.2254,-1.633;2.5133,-2.397,-1.1765;3.5981,-.2295,-1.3932;3.6535,-.7981,.2775;1.7621,-2.2415,1.2208;.4871,-2.8084,.1378;3.9182,1.1733,1.4022;2.9486,2.5939,.9889;4.176,1.9996,-.154;2.2615,1.8085,-1.8951;1.209,2.4515,-.6077;.8003,.9273,-1.3821;.6988,-.0083,1.0513;-3.8234,-.5346,.4304;-4.1713,1.1819,.6953;-2.8299,-.0105,-1.807;-4.5012,.5647,-1.73;-3.1635,1.7178,-1.5692; Optimization prothiocarb CONF5 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 1.8271 1.836 1.2156 1.4722 1.4608 1.4636 1.4614 1.3568 1.0165 1.5338 1.5347 1.0939 1.0957 1.1062 1.0953 1.0955 1.0898 1.0925 1.0923 1.105 1.1045 1.0917 1.0904 1.5253 1.0903 1.0923 1.0911 1.0951 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 98.6355 110.9932 112.236 110.847 121.6217 113.962 118.5246 113.7986 111.1896 107.5141 109.179 108.5724 106.269 114.4959 110.5133 107.1698 109.4362 108.2319 106.6534 112.4852 108.3367 107.5559 109.9075 110.5455 107.8609 109.9277 109.7132 112.5626 108.1181 108.2571 108.1425 112.1956 109.5128 110.5647 108.5462 108.5438 107.3354 122.3711 111.8503 125.7662 113.7752 106.719 104.4733 111.2179 111.7499 108.5068 110.3018 109.9715 111.3076 108.0326 108.8423 108.2995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -7.6714 173.5448 -77.4646 45.5779 160.4013 166.1206 -69.761 46.0789 -69.2214 54.897 170.7369 -58.7569 -177.5258 62.0061 175.8034 57.0345 -63.4336 -59.8984 179.5017 61.4293 64.8403 -55.7596 -173.832 98.9195 -139.3845 -23.0408 -53.6213 68.0748 -175.5816 -170.2265 11.0394 -18.8853 162.3806 -59.6504 175.6594 59.798 64.1331 -60.557 -176.4185 -179.9286 55.3813 -60.4802 66.3284 -54.47 -173.4226 -58.5378 -179.3362 61.7112 -173.9911 65.2104 -53.7422 62.3341 -178.6126 -58.5909 -58.213 60.8403 -179.138 -179.645 -60.5917 59.43 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00289 0.00353 0.00388 0.00504 0.00514 0.00550 0.00640 0.00865 0.01728 0.01904 0.02667 0.03863 0.03972 0.04184 0.04426 0.04504 0.04541 0.04578 0.04770 0.04904 0.05599 0.06151 0.06181 0.06210 0.06273 0.06559 0.07214 0.08274 0.08806 0.09042 0.10673 0.11486 0.12190 0.12300 0.12485 0.12750 0.13248 0.13464 0.13896 0.14463 0.16186 0.16330 0.16520 0.16717 0.17093 0.17605 0.19412 0.20153 0.20370 0.21726 0.22589 0.22902 0.23426 0.26060 0.27354 0.27642 0.29806 0.29988 0.30137 0.30327 0.32020 0.32291 0.32688 0.32996 0.33305 0.33359 0.33406 0.33466 0.33554 0.33639 0.33724 0.33976 0.34243 0.34408 0.34754 0.35373 0.35622 0.36162 0.41483 0.43610 0.46302 0.52267 0.80124 Angle between quadratic step and forces= 80.20 degrees. 1 2 0.00057009 0.00000017 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.45277 3.46963 2.29721 2.78212 2.76059 2.76577 2.76174 2.56402 1.92085 2.89851 2.90025 2.06714 2.07060 2.09036 2.06981 2.07015 2.05933 2.06460 2.06420 2.08810 2.08712 2.06295 2.06050 2.88237 2.06029 2.06406 2.06197 2.06950 2.06493 1.72151 1.93720 1.95889 1.93464 2.12270 1.98901 2.06864 1.98616 1.94063 1.87648 1.90553 1.89495 1.85474 1.99833 1.92882 1.87047 1.91002 1.88900 1.86145 1.96324 1.89083 1.87720 1.91825 1.92938 1.88253 1.91860 1.91486 1.96459 1.88702 1.88944 1.88744 1.95818 1.91136 1.92972 1.89449 1.89445 1.87336 2.13578 1.95216 2.19503 1.98575 1.86260 1.82340 1.94112 1.95040 1.89380 1.92513 1.91937 1.94268 1.88552 1.89966 1.89018 -0.13389 3.02893 -1.35201 0.79548 2.79953 2.89935 -1.21756 0.80423 -1.20814 0.95813 2.97992 -1.02550 -3.09841 1.08221 3.06835 0.99544 -1.10713 -1.04542 3.13289 1.07214 1.13168 -0.97319 -3.03394 1.72647 -2.43272 -0.40214 -0.93587 1.18813 -3.06448 -2.97101 0.19267 -0.32961 2.83408 -1.04110 3.06584 1.04367 1.11933 -1.05692 -3.07908 -3.14035 0.96659 -1.05558 1.15765 -0.95068 -3.02680 -1.02168 -3.13001 1.07706 -3.03672 1.13814 -0.93798 1.08794 -3.11738 -1.02260 -1.01601 1.06186 -3.12655 -3.13540 -1.05752 1.03725 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00003 -0.00006 -0.00003 -0.00006 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00024 0.00024 -0.00003 -0.00004 -0.00005 -0.00007 -0.00010 -0.00009 -0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 -0.00091 -0.00094 -0.00093 -0.00056 -0.00059 -0.00058 0.00038 0.00038 0.00003 0.00003 0.00016 0.00018 0.00019 0.00015 0.00017 0.00018 0.00017 0.00019 0.00020 0.00019 0.00025 0.00022 0.00019 0.00025 0.00022 0.00018 0.00024 0.00020 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00003 -0.00006 -0.00003 -0.00006 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00024 0.00024 -0.00003 -0.00004 -0.00005 -0.00007 -0.00010 -0.00009 -0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 -0.00091 -0.00094 -0.00093 -0.00056 -0.00059 -0.00058 0.00038 0.00038 0.00003 0.00003 0.00016 0.00018 0.00019 0.00015 0.00017 0.00018 0.00017 0.00019 0.00020 0.00019 0.00025 0.00022 0.00019 0.00025 0.00022 0.00018 0.00024 0.00020 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 3.45282 3.46958 2.29721 2.78213 2.76058 2.76576 2.76174 2.56400 1.92084 2.89850 2.90026 2.06714 2.07060 2.09036 2.06981 2.07014 2.05933 2.06460 2.06420 2.08810 2.08712 2.06295 2.06051 2.88238 2.06030 2.06406 2.06197 2.06950 2.06493 1.72146 1.93721 1.95886 1.93467 2.12264 1.98898 2.06858 1.98614 1.94064 1.87647 1.90553 1.89495 1.85476 1.99834 1.92882 1.87048 1.91000 1.88901 1.86145 1.96325 1.89077 1.87721 1.91825 1.92938 1.88255 1.91861 1.91486 1.96460 1.88702 1.88944 1.88743 1.95818 1.91138 1.92972 1.89447 1.89444 1.87335 2.13575 1.95216 2.19505 1.98577 1.86261 1.82341 1.94110 1.95041 1.89379 1.92512 1.91936 1.94269 1.88553 1.89965 1.89018 -0.13365 3.02916 -1.35204 0.79544 2.79948 2.89928 -1.21766 0.80414 -1.20819 0.95806 2.97986 -1.02555 -3.09846 1.08217 3.06831 0.99539 -1.10716 -1.04538 3.13294 1.07219 1.13173 -0.97313 -3.03388 1.72556 -2.43366 -0.40307 -0.93643 1.18754 -3.06506 -2.97063 0.19305 -0.32958 2.83410 -1.04094 3.06602 1.04386 1.11948 -1.05675 -3.07891 -3.14017 0.96678 -1.05538 1.15784 -0.95043 -3.02658 -1.02148 -3.12976 1.07728 -3.03654 1.13837 -0.93777 1.08790 -3.11741 -1.02263 -1.01606 1.06182 -3.12659 -3.13541 -1.05753 1.03724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001990 0.000570 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.361600e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 866.0484568002 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 -0.0289039355 0.000000 2.682263 0.000000 4.374953 4.831499 0.000000 2.650418 2.290589 2.888953 0.000000 4.796640 3.747461 2.528376 2.491363 0.000000 5.203044 4.883715 1.472234 3.103140 1.533826 0.000000 4.054830 2.853282 3.082677 1.461448 1.534748 2.570582 0.000000 5.388643 6.193248 1.460840 4.109820 3.798626 2.417132 4.314072 0.000000 4.123253 4.780250 1.463581 3.376665 3.086811 2.437282 3.801734 2.407878 0.000000 1.827129 1.215631 3.890295 1.356822 3.386791 4.207757 2.460919 5.167659 3.928215 0.000000 1.836050 2.870148 5.908711 4.027985 5.905658 6.582939 5.221038 7.037098 5.385889 2.777928 0.000000 2.820570 3.292289 6.031836 4.592639 5.911829 6.621293 5.584507 7.233576 5.201993 3.397687 1.525285 0.000000 4.551839 3.432656 2.844753 2.729817 1.093883 2.182229 2.157567 4.233099 2.848395 3.222276 5.409796 5.172570 0.000000 5.805792 4.415964 3.436158 3.414451 1.095713 2.136528 2.151105 4.541904 4.034718 4.265624 6.810316 6.763646 1.751778 0.000000 6.043567 5.676254 2.128956 4.107857 2.169193 1.106172 3.512523 2.763262 2.668424 5.092784 7.313274 7.154600 2.521908 2.433476 0.000000 5.778554 5.448631 2.078270 3.479841 2.145582 1.095297 2.795258 2.520436 3.353907 4.746546 7.274541 7.477921 3.066258 2.443444 1.765709 0.000000 4.702196 3.721865 3.360636 2.084046 2.168061 2.781114 1.095479 4.313254 4.399935 3.252364 6.020180 6.541369 3.065363 2.517046 3.775215 2.559421 0.000000 4.338289 2.443293 4.105391 2.069824 2.171851 3.505442 1.089752 5.386538 4.643206 2.542208 5.173982 5.508042 2.508421 2.449902 4.321228 3.753247 1.766332 0.000000 5.823693 6.494443 2.101346 4.264861 4.005977 2.655641 4.320742 1.092540 3.357020 5.471654 7.556230 7.911450 4.674882 4.622746 3.143978 2.285043 4.042498 5.405942 0.000000 5.169664 6.441509 2.098509 4.421274 4.604899 3.365279 4.938552 1.092327 2.630732 5.325259 6.840435 7.100739 4.919375 5.457733 3.750689 3.536778 4.984182 5.997296 1.768917 0.000000 6.285590 6.969421 2.143298 4.996341 4.217263 2.726313 5.030154 1.104973 2.729619 6.019667 7.839519 7.866223 4.571264 4.810404 2.615064 2.878619 5.069873 6.067102 1.780734 1.779274 0.000000 5.153827 5.635416 2.140839 4.355631 3.516810 2.729198 4.547591 2.736010 1.104455 4.901324 6.274988 5.888721 3.195318 4.273878 2.488344 3.667778 5.134271 5.347600 3.744382 3.066963 2.594893 0.000000 3.873434 5.136251 2.097894 3.773882 4.051302 3.377881 4.514616 2.618259 1.091667 4.169816 5.173110 5.067722 3.818139 5.052978 3.675937 4.161666 5.066899 5.361293 3.607361 2.365456 3.035304 1.782849 0.000000 3.577300 3.897128 2.110003 2.936159 2.769474 2.710439 3.393880 3.358193 1.090371 3.204672 4.605966 4.301116 2.222709 3.745333 3.027526 3.724560 4.212059 4.045194 4.187351 3.607513 3.748797 1.781774 1.757839 0.000000 2.677548 3.156924 2.156651 1.016472 2.714560 2.786932 2.091813 3.236880 2.754654 2.047289 4.321829 4.871330 3.006818 3.736473 3.798755 3.154836 2.479179 2.952941 3.447202 3.440431 4.192265 3.797911 3.010534 2.609077 0.000000 2.389869 2.484294 6.373681 4.083669 5.995169 6.864603 5.131888 7.572962 6.015396 2.754797 1.090260 2.172295 5.560427 6.797349 7.648325 7.483130 5.893724 4.882224 7.987033 7.480563 8.411522 6.922669 5.943015 5.176929 4.594897 0.000000 2.359350 3.895643 6.605548 4.858724 6.867429 7.423441 6.147133 7.602490 6.064522 3.696168 1.092255 2.180415 6.409496 7.810007 8.168094 8.082313 6.870336 6.159093 8.120323 7.264502 8.430165 6.963008 5.679581 5.394196 5.026125 1.771348 0.000000 3.043820 2.717154 5.586729 4.143737 5.117179 5.966989 4.910150 6.898694 4.786538 3.013353 2.161486 1.091149 4.302288 5.885820 6.445039 6.855708 5.935628 4.755329 7.565507 6.927547 7.473687 5.407299 4.879851 3.773400 4.541173 2.503476 3.079377 0.000000 3.782530 3.999582 7.109165 5.576794 6.848597 7.643269 6.503747 8.322423 6.249330 4.317448 2.160291 1.095130 6.065710 7.634148 8.145050 8.508017 7.470629 6.304680 9.003676 8.185898 8.935105 6.878048 6.117682 5.325222 5.924881 2.516941 2.524261 1.769104 0.000000 3.027520 4.053497 5.838608 4.911023 6.107102 6.591157 5.962532 6.920272 4.829268 3.897115 2.175267 1.092712 5.341567 7.022235 7.038630 7.497492 6.908078 6.060283 7.699086 6.683502 7.480039 5.435545 4.536745 4.046209 4.976369 3.083277 2.535822 1.776169 1.773357 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:-1.9172,-.7316,-.947;-1.7635,1.7027,.1687;2.3679,-.7912,-.0669;.1552,.9143,-.8028;1.9169,1.5211,.8511;2.9477,.4514,.469;1.0344,1.9767,-.319;3.3929,-1.6151,-.7029;1.6479,-1.5523,.955;-1.1457,.8401,-.4245;-3.5353,-.5391,-.101;-3.4835,-.8216,1.397;1.2783,1.1798,1.6711;2.4675,2.3887,1.2315;3.5926,.2337,1.3409;3.5993,.8656,-.3078;1.6627,2.3102,-1.1522;.4044,2.8139,-.0195;3.8698,-1.0573,-1.5123;2.9338,-2.5091,-1.131;4.1778,-1.9369,.0051;2.302,-1.8446,1.7956;1.2302,-2.457,.5092;.8148,-.9702,1.3501;.6406,.0542,-1.0432;-3.8738,.4782,-.2992;-4.1995,-1.2329,-.621;-2.8194,-.1122,1.8933;-4.4822,-.7129,1.8329;-3.13,-1.8358,1.5978; 1.2308976 0.4331813 0.3782442 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 -898.827853939021 -898.827853939 1 8.960102627839e+02 -3.844259457829e+03 1.183401788242e+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 5.30D-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= 6.80D-04 2.46D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.40D-06 8.84D-05. 66 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.78D-09 4.80D-06. 10 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 1.89D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 1.88D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 529 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. 165.835 7.252 135.555 -4.363 3.542 119.512 210.821 6.659 201.049 -10.215 13.226 180.234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19473.100S 2024-09-11T07:29:53.000 -88.84371 -19.09723 -14.33293 -14.32488 -10.29005 -10.20883 -10.20782 -10.19925 -10.19746 -10.19582 -10.18107 -10.16049 -7.93049 -5.89412 -5.89039 -5.88478 -1.04944 -0.94227 -0.92519 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60651 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43416 -0.42945 -0.41041 -0.40253 -0.39700 -0.38812 -0.38301 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27037 -0.26086 -0.24257 -0.23357 -0.00603 0.00280 0.00889 0.01414 0.01758 0.02158 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07124 0.07474 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10705 0.11309 0.11959 0.12379 0.12602 0.13145 0.13696 0.13924 0.14471 0.15174 0.15387 0.16650 0.16862 0.17340 0.17907 0.18175 0.18597 0.19073 0.19388 0.19725 0.20246 0.20790 0.21179 0.21886 0.21930 0.22462 0.22534 0.23381 0.23539 0.24196 0.24608 0.25216 0.25673 0.26374 0.26640 0.26984 0.27942 0.28178 0.28813 0.29627 0.30044 0.30730 0.30921 0.31522 0.32510 0.32855 0.34280 0.34556 0.35083 0.35601 0.36661 0.36990 0.37409 0.38052 0.38848 0.40122 0.42273 0.42862 0.44508 0.44651 0.45823 0.47933 0.49498 0.50740 0.51119 0.52273 0.53365 0.54083 0.55156 0.55764 0.56283 0.56754 0.57612 0.59073 0.59674 0.60460 0.62022 0.63210 0.63298 0.65168 0.66093 0.66699 0.66908 0.67010 0.68452 0.68813 0.69565 0.70719 0.71027 0.71874 0.72120 0.72423 0.73129 0.73710 0.74302 0.75381 0.76238 0.77457 0.79225 0.79369 0.83253 0.84318 0.85099 0.85957 0.87245 0.88709 0.90010 0.90395 0.92649 0.93833 0.95535 0.97067 0.98762 1.00332 1.03717 1.03973 1.05261 1.08354 1.09237 1.09984 1.11201 1.12510 1.14765 1.16548 1.19332 1.20434 1.20568 1.23647 1.25096 1.28372 1.30834 1.33838 1.35207 1.37235 1.38907 1.39996 1.42180 1.44449 1.45599 1.46946 1.47856 1.48959 1.50990 1.52745 1.53949 1.54242 1.54683 1.55261 1.56893 1.57766 1.58392 1.59873 1.60498 1.60860 1.61686 1.62321 1.62499 1.64587 1.65299 1.65775 1.66950 1.68314 1.69213 1.70830 1.71188 1.73238 1.73504 1.75058 1.75713 1.76979 1.77516 1.78271 1.78631 1.79970 1.81075 1.83685 1.84737 1.85876 1.87195 1.89162 1.91826 1.95450 1.96191 1.99007 2.01121 2.02471 2.03218 2.03476 2.06004 2.06633 2.07555 2.09861 2.11750 2.12283 2.14869 2.16193 2.17058 2.17963 2.20123 2.26631 2.28002 2.29302 2.30057 2.30698 2.34786 2.39361 2.42006 2.44270 2.44897 2.45388 2.46704 2.47287 2.49429 2.49860 2.51201 2.52063 2.52427 2.55219 2.55880 2.58045 2.58347 2.59281 2.59848 2.60128 2.62295 2.62836 2.63672 2.64683 2.66930 2.66983 2.68285 2.69160 2.70764 2.71156 2.74408 2.75199 2.77445 2.80111 2.81707 2.82458 2.83354 2.84549 2.86204 2.87531 2.88967 2.90677 2.93238 2.96815 2.97709 3.00554 3.06006 3.08468 3.09851 3.13848 3.16126 3.19368 3.29106 3.34352 3.37217 3.42637 3.51920 3.54519 3.61020 3.64552 3.70892 3.75508 3.76557 3.76932 3.78708 3.80519 3.80602 3.81593 3.82747 3.83451 3.86303 3.94630 4.02982 4.10215 4.16277 4.22544 4.34618 4.81777 4.85239 4.85639 4.91845 5.09048 5.24891 5.75882 7.94457 17.35112 17.48681 17.50542 23.82272 23.85007 23.86232 23.90436 23.92102 23.93145 23.96040 23.96536 35.51032 35.59483 49.99828 189.11234 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 0.296986 -0.308879 -0.093584 0.025815 -0.184992 -0.335305 -0.321918 -0.303037 -0.424716 -0.338029 -0.305056 -0.575882 0.154961 0.150649 0.138164 0.139808 0.145588 0.190170 0.138610 0.140271 0.123538 0.130986 0.153634 0.154018 0.283875 0.204193 0.171077 0.168794 0.136993 0.143270 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 0.296986 -0.308879 -0.093584 0.309690 0.120617 -0.057333 0.013840 0.099381 0.013922 -0.338029 0.070214 -0.126825 0.00000 1.18673589e+00 -5.55410911e-01 2.52855678e-01 1.65834986e+02 7.25248037e+00 1.35554608e+02 -4.36287060e+00 3.54197057e+00 1.19512499e+02 -5.4350 0.0011 0.0025 0.0027 0.4854 1.3505 14.3965 47.4620 51.4428 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 14.3577 47.4560 51.4406 59.1936 93.9216 104.2679 146.6970 179.8668 232.2494 252.8252 253.8712 282.7819 306.0103 309.8755 362.6461 387.9848 412.1974 427.0386 461.2531 470.4223 537.6868 652.5849 659.9942 703.7103 769.3053 776.2976 808.0415 869.9589 927.8363 937.6730 980.6570 999.7268 1053.3267 1064.7331 1074.0572 1079.8555 1085.2383 1113.0366 1122.3443 1185.6915 1189.5492 1223.5799 1272.9234 1280.2189 1285.4239 1297.9191 1308.4260 1335.8801 1378.6121 1397.4419 1410.8561 1414.6493 1446.0053 1461.1524 1472.6755 1480.1226 1489.2025 1489.5747 1492.9584 1495.6848 1503.9833 1505.7583 1506.7454 1513.5571 1547.4780 1741.5290 2906.5345 2921.7548 2931.9535 3022.2022 3024.2327 3030.1364 3034.6533 3056.9531 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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 CONF5 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 52 866.0484568002 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 -0.0289039355 0.000000 2.682263 0.000000 4.374953 4.831499 0.000000 2.650418 2.290589 2.888953 0.000000 4.796640 3.747461 2.528376 2.491363 0.000000 5.203044 4.883715 1.472234 3.103140 1.533826 0.000000 4.054830 2.853282 3.082677 1.461448 1.534748 2.570582 0.000000 5.388643 6.193248 1.460840 4.109820 3.798626 2.417132 4.314072 0.000000 4.123253 4.780250 1.463581 3.376665 3.086811 2.437282 3.801734 2.407878 0.000000 1.827129 1.215631 3.890295 1.356822 3.386791 4.207757 2.460919 5.167659 3.928215 0.000000 1.836050 2.870148 5.908711 4.027985 5.905658 6.582939 5.221038 7.037098 5.385889 2.777928 0.000000 2.820570 3.292289 6.031836 4.592639 5.911829 6.621293 5.584507 7.233576 5.201993 3.397687 1.525285 0.000000 4.551839 3.432656 2.844753 2.729817 1.093883 2.182229 2.157567 4.233099 2.848395 3.222276 5.409796 5.172570 0.000000 5.805792 4.415964 3.436158 3.414451 1.095713 2.136528 2.151105 4.541904 4.034718 4.265624 6.810316 6.763646 1.751778 0.000000 6.043567 5.676254 2.128956 4.107857 2.169193 1.106172 3.512523 2.763262 2.668424 5.092784 7.313274 7.154600 2.521908 2.433476 0.000000 5.778554 5.448631 2.078270 3.479841 2.145582 1.095297 2.795258 2.520436 3.353907 4.746546 7.274541 7.477921 3.066258 2.443444 1.765709 0.000000 4.702196 3.721865 3.360636 2.084046 2.168061 2.781114 1.095479 4.313254 4.399935 3.252364 6.020180 6.541369 3.065363 2.517046 3.775215 2.559421 0.000000 4.338289 2.443293 4.105391 2.069824 2.171851 3.505442 1.089752 5.386538 4.643206 2.542208 5.173982 5.508042 2.508421 2.449902 4.321228 3.753247 1.766332 0.000000 5.823693 6.494443 2.101346 4.264861 4.005977 2.655641 4.320742 1.092540 3.357020 5.471654 7.556230 7.911450 4.674882 4.622746 3.143978 2.285043 4.042498 5.405942 0.000000 5.169664 6.441509 2.098509 4.421274 4.604899 3.365279 4.938552 1.092327 2.630732 5.325259 6.840435 7.100739 4.919375 5.457733 3.750689 3.536778 4.984182 5.997296 1.768917 0.000000 6.285590 6.969421 2.143298 4.996341 4.217263 2.726313 5.030154 1.104973 2.729619 6.019667 7.839519 7.866223 4.571264 4.810404 2.615064 2.878619 5.069873 6.067102 1.780734 1.779274 0.000000 5.153827 5.635416 2.140839 4.355631 3.516810 2.729198 4.547591 2.736010 1.104455 4.901324 6.274988 5.888721 3.195318 4.273878 2.488344 3.667778 5.134271 5.347600 3.744382 3.066963 2.594893 0.000000 3.873434 5.136251 2.097894 3.773882 4.051302 3.377881 4.514616 2.618259 1.091667 4.169816 5.173110 5.067722 3.818139 5.052978 3.675937 4.161666 5.066899 5.361293 3.607361 2.365456 3.035304 1.782849 0.000000 3.577300 3.897128 2.110003 2.936159 2.769474 2.710439 3.393880 3.358193 1.090371 3.204672 4.605966 4.301116 2.222709 3.745333 3.027526 3.724560 4.212059 4.045194 4.187351 3.607513 3.748797 1.781774 1.757839 0.000000 2.677548 3.156924 2.156651 1.016472 2.714560 2.786932 2.091813 3.236880 2.754654 2.047289 4.321829 4.871330 3.006818 3.736473 3.798755 3.154836 2.479179 2.952941 3.447202 3.440431 4.192265 3.797911 3.010534 2.609077 0.000000 2.389869 2.484294 6.373681 4.083669 5.995169 6.864603 5.131888 7.572962 6.015396 2.754797 1.090260 2.172295 5.560427 6.797349 7.648325 7.483130 5.893724 4.882224 7.987033 7.480563 8.411522 6.922669 5.943015 5.176929 4.594897 0.000000 2.359350 3.895643 6.605548 4.858724 6.867429 7.423441 6.147133 7.602490 6.064522 3.696168 1.092255 2.180415 6.409496 7.810007 8.168094 8.082313 6.870336 6.159093 8.120323 7.264502 8.430165 6.963008 5.679581 5.394196 5.026125 1.771348 0.000000 3.043820 2.717154 5.586729 4.143737 5.117179 5.966989 4.910150 6.898694 4.786538 3.013353 2.161486 1.091149 4.302288 5.885820 6.445039 6.855708 5.935628 4.755329 7.565507 6.927547 7.473687 5.407299 4.879851 3.773400 4.541173 2.503476 3.079377 0.000000 3.782530 3.999582 7.109165 5.576794 6.848597 7.643269 6.503747 8.322423 6.249330 4.317448 2.160291 1.095130 6.065710 7.634148 8.145050 8.508017 7.470629 6.304680 9.003676 8.185898 8.935105 6.878048 6.117682 5.325222 5.924881 2.516941 2.524261 1.769104 0.000000 3.027520 4.053497 5.838608 4.911023 6.107102 6.591157 5.962532 6.920272 4.829268 3.897115 2.175267 1.092712 5.341567 7.022235 7.038630 7.497492 6.908078 6.060283 7.699086 6.683502 7.480039 5.435545 4.536745 4.046209 4.976369 3.083277 2.535822 1.776169 1.773357 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:-1.9172,-.7316,-.947;-1.7635,1.7027,.1687;2.3679,-.7912,-.0669;.1552,.9143,-.8028;1.9169,1.5211,.8511;2.9477,.4514,.469;1.0344,1.9767,-.319;3.3929,-1.6151,-.7029;1.6479,-1.5523,.955;-1.1457,.8401,-.4245;-3.5353,-.5391,-.101;-3.4835,-.8216,1.397;1.2783,1.1798,1.6711;2.4675,2.3887,1.2315;3.5926,.2337,1.3409;3.5993,.8656,-.3078;1.6627,2.3102,-1.1522;.4044,2.8139,-.0195;3.8698,-1.0573,-1.5123;2.9338,-2.5091,-1.131;4.1778,-1.9369,.0051;2.302,-1.8446,1.7956;1.2302,-2.457,.5092;.8148,-.9702,1.3501;.6406,.0542,-1.0432;-3.8738,.4782,-.2992;-4.1995,-1.2329,-.621;-2.8194,-.1122,1.8933;-4.4822,-.7129,1.8329;-3.13,-1.8358,1.5978; 1.2308976 0.4331813 0.3782442 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 -898.827853939008 -898.827853939 1 8.960102634553e+02 -3.844259457948e+03 1.183401787689e+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. PT157.700S 2024-09-11T07:30:16.000 -88.84371 -19.09723 -14.33293 -14.32488 -10.29005 -10.20883 -10.20782 -10.19925 -10.19746 -10.19582 -10.18107 -10.16049 -7.93049 -5.89412 -5.89039 -5.88478 -1.04944 -0.94227 -0.92519 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60651 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43416 -0.42945 -0.41041 -0.40253 -0.39700 -0.38812 -0.38301 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27037 -0.26086 -0.24257 -0.23357 -0.00603 0.00280 0.00889 0.01414 0.01758 0.02158 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07124 0.07474 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10705 0.11309 0.11959 0.12379 0.12602 0.13145 0.13696 0.13924 0.14471 0.15174 0.15387 0.16650 0.16862 0.17340 0.17907 0.18175 0.18597 0.19073 0.19388 0.19725 0.20246 0.20790 0.21179 0.21886 0.21930 0.22462 0.22534 0.23381 0.23539 0.24196 0.24608 0.25216 0.25673 0.26374 0.26640 0.26984 0.27942 0.28178 0.28813 0.29627 0.30044 0.30730 0.30921 0.31522 0.32510 0.32855 0.34280 0.34556 0.35083 0.35601 0.36661 0.36990 0.37409 0.38052 0.38848 0.40122 0.42273 0.42862 0.44508 0.44651 0.45823 0.47933 0.49498 0.50740 0.51119 0.52273 0.53365 0.54083 0.55156 0.55764 0.56283 0.56754 0.57612 0.59073 0.59674 0.60460 0.62022 0.63210 0.63298 0.65168 0.66093 0.66699 0.66908 0.67010 0.68452 0.68813 0.69565 0.70719 0.71027 0.71874 0.72120 0.72423 0.73129 0.73710 0.74302 0.75381 0.76238 0.77457 0.79225 0.79369 0.83253 0.84318 0.85099 0.85957 0.87245 0.88709 0.90010 0.90395 0.92649 0.93833 0.95535 0.97067 0.98762 1.00332 1.03717 1.03973 1.05261 1.08354 1.09237 1.09984 1.11201 1.12510 1.14765 1.16548 1.19332 1.20434 1.20568 1.23647 1.25096 1.28372 1.30834 1.33838 1.35207 1.37235 1.38907 1.39996 1.42180 1.44449 1.45599 1.46946 1.47856 1.48959 1.50990 1.52745 1.53949 1.54242 1.54683 1.55261 1.56893 1.57766 1.58392 1.59873 1.60498 1.60860 1.61686 1.62321 1.62499 1.64587 1.65299 1.65775 1.66950 1.68314 1.69213 1.70830 1.71188 1.73238 1.73504 1.75058 1.75713 1.76979 1.77516 1.78271 1.78631 1.79970 1.81075 1.83685 1.84737 1.85876 1.87195 1.89162 1.91826 1.95450 1.96191 1.99007 2.01121 2.02471 2.03218 2.03476 2.06004 2.06633 2.07555 2.09861 2.11750 2.12283 2.14869 2.16193 2.17058 2.17963 2.20123 2.26631 2.28002 2.29302 2.30057 2.30698 2.34786 2.39361 2.42006 2.44270 2.44897 2.45388 2.46704 2.47287 2.49429 2.49860 2.51201 2.52063 2.52427 2.55219 2.55880 2.58045 2.58347 2.59281 2.59848 2.60128 2.62295 2.62836 2.63672 2.64683 2.66930 2.66983 2.68285 2.69160 2.70764 2.71156 2.74408 2.75199 2.77445 2.80111 2.81707 2.82458 2.83354 2.84549 2.86204 2.87531 2.88967 2.90677 2.93238 2.96815 2.97709 3.00554 3.06006 3.08468 3.09851 3.13848 3.16126 3.19368 3.29106 3.34352 3.37217 3.42637 3.51920 3.54519 3.61020 3.64552 3.70892 3.75508 3.76557 3.76932 3.78708 3.80519 3.80602 3.81593 3.82747 3.83451 3.86303 3.94630 4.02982 4.10215 4.16277 4.22544 4.34618 4.81777 4.85239 4.85639 4.91845 5.09048 5.24891 5.75882 7.94457 17.35112 17.48681 17.50542 23.82272 23.85007 23.86232 23.90436 23.92102 23.93145 23.96040 23.96536 35.51032 35.59483 49.99828 189.11234 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 0.296986 -0.308879 -0.093584 0.025815 -0.184992 -0.335305 -0.321918 -0.303037 -0.424716 -0.338028 -0.305056 -0.575882 0.154961 0.150649 0.138164 0.139808 0.145588 0.190170 0.138610 0.140271 0.123539 0.130986 0.153634 0.154018 0.283875 0.204193 0.171077 0.168794 0.136993 0.143270 0.00000 3.0164 -1.4117 0.6427 3.3918 -76.5247 -85.2138 -86.0177 5.8922 -1.5444 -0.8353 6.0607 -2.6284 -3.4323 5.8922 -1.5444 -0.8353 -16.0042 -0.2370 2.5317 15.3236 -10.3666 -4.1728 5.1944 2.2987 -3.2338 3.3659 -2898.1232 -900.3181 -481.0403 34.7582 -19.4138 18.7433 4.8876 -15.0178 2.6346 -659.9044 -585.4282 -229.9465 2.5749 1.9620 -4.6822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction prothiocarb CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8278539 RMSD=2.347e-09 Dipole=1.1708098,0.5648974,-0.3014157 Quadrupole=4.7054023,-2.1431008,-2.5623015,-4.2378268,1.1540435,-0.5204273 PG=C01 [X(C8H18N2O1S1)] 0 -1.8737839055 0.731047438 0.9859962188 0 -1.7034375964 -1.7410171141 -0.0408490416 0 2.3883558585 0.8277630529 0.0036391772 0 0.2230330845 -0.8847763957 0.8548957652 0 1.9565777096 -1.5247504657 -0.8160760754 0 2.9771505715 -0.4245698233 -0.4988111565 0 1.1092436053 -1.9501666812 0.3907777222 0 3.4132124752 1.6920352532 0.5839456348 0 1.6320335001 1.5375624515 -1.0289456436 0 -1.0873091582 -0.8464199214 0.5048976189 0 -3.5072791187 0.479874343 0.1861940636 0 -3.4947148026 0.7061723207 -1.3221583672 0 1.2935952392 -1.2253878159 -1.6330316703 0 2.5132946256 -2.3969720178 -1.1764683161 0 3.5980856746 -0.2294745481 -1.3932343765 0 3.653539635 -0.7981296285 0.2774790007 0 1.7621068481 -2.241459468 1.2208328413 0 0.4871117862 -2.8083757633 0.1378181705 0 3.9181599603 1.1732631361 1.4022046498 0 2.9485870253 2.593882607 0.9888812041 0 4.1759982394 1.9996073815 -0.1539726139 0 2.2614640612 1.8085223658 -1.8950977198 0 1.2090144052 2.4515246542 -0.6076787229 0 0.8002945187 0.9273127623 -1.3820965417 0 0.6988370658 -0.0082869834 1.0513458644 0 -3.8233850393 -0.5345808009 0.4303749271 0 -4.1713286705 1.1819376079 0.6952778338 0 -2.8299301693 -0.0104953941 -1.8069839454 0 -4.5011602321 0.5646525991 -1.7300184825 0 -3.1635403972 1.7177740172 -1.5691505507 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 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:-1.8738,.731,.986;-1.7034,-1.741,-.0408;2.3884,.8278,.0036;.223,-.8848,.8549;1.9566,-1.5248,-.8161;2.9772,-.4246,-.4988;1.1092,-1.9502,.3908;3.4132,1.692,.5839;1.632,1.5376,-1.0289;-1.0873,-.8464,.5049;-3.5073,.4799,.1862;-3.4947,.7062,-1.3222;1.2936,-1.2254,-1.633;2.5133,-2.397,-1.1765;3.5981,-.2295,-1.3932;3.6535,-.7981,.2775;1.7621,-2.2415,1.2208;.4871,-2.8084,.1378;3.9182,1.1733,1.4022;2.9486,2.5939,.9889;4.176,1.9996,-.154;2.2615,1.8085,-1.8951;1.209,2.4515,-.6077;.8003,.9273,-1.3821;.6988,-.0083,1.0513;-3.8234,-.5346,.4304;-4.1713,1.1819,.6953;-2.8299,-.0105,-1.807;-4.5012,.5647,-1.73;-3.1635,1.7178,-1.5692; 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 CONF5 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 52 866.0484568002 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 -0.0289039355 0.000000 2.682263 0.000000 4.374953 4.831499 0.000000 2.650418 2.290589 2.888953 0.000000 4.796640 3.747461 2.528376 2.491363 0.000000 5.203044 4.883715 1.472234 3.103140 1.533826 0.000000 4.054830 2.853282 3.082677 1.461448 1.534748 2.570582 0.000000 5.388643 6.193248 1.460840 4.109820 3.798626 2.417132 4.314072 0.000000 4.123253 4.780250 1.463581 3.376665 3.086811 2.437282 3.801734 2.407878 0.000000 1.827129 1.215631 3.890295 1.356822 3.386791 4.207757 2.460919 5.167659 3.928215 0.000000 1.836050 2.870148 5.908711 4.027985 5.905658 6.582939 5.221038 7.037098 5.385889 2.777928 0.000000 2.820570 3.292289 6.031836 4.592639 5.911829 6.621293 5.584507 7.233576 5.201993 3.397687 1.525285 0.000000 4.551839 3.432656 2.844753 2.729817 1.093883 2.182229 2.157567 4.233099 2.848395 3.222276 5.409796 5.172570 0.000000 5.805792 4.415964 3.436158 3.414451 1.095713 2.136528 2.151105 4.541904 4.034718 4.265624 6.810316 6.763646 1.751778 0.000000 6.043567 5.676254 2.128956 4.107857 2.169193 1.106172 3.512523 2.763262 2.668424 5.092784 7.313274 7.154600 2.521908 2.433476 0.000000 5.778554 5.448631 2.078270 3.479841 2.145582 1.095297 2.795258 2.520436 3.353907 4.746546 7.274541 7.477921 3.066258 2.443444 1.765709 0.000000 4.702196 3.721865 3.360636 2.084046 2.168061 2.781114 1.095479 4.313254 4.399935 3.252364 6.020180 6.541369 3.065363 2.517046 3.775215 2.559421 0.000000 4.338289 2.443293 4.105391 2.069824 2.171851 3.505442 1.089752 5.386538 4.643206 2.542208 5.173982 5.508042 2.508421 2.449902 4.321228 3.753247 1.766332 0.000000 5.823693 6.494443 2.101346 4.264861 4.005977 2.655641 4.320742 1.092540 3.357020 5.471654 7.556230 7.911450 4.674882 4.622746 3.143978 2.285043 4.042498 5.405942 0.000000 5.169664 6.441509 2.098509 4.421274 4.604899 3.365279 4.938552 1.092327 2.630732 5.325259 6.840435 7.100739 4.919375 5.457733 3.750689 3.536778 4.984182 5.997296 1.768917 0.000000 6.285590 6.969421 2.143298 4.996341 4.217263 2.726313 5.030154 1.104973 2.729619 6.019667 7.839519 7.866223 4.571264 4.810404 2.615064 2.878619 5.069873 6.067102 1.780734 1.779274 0.000000 5.153827 5.635416 2.140839 4.355631 3.516810 2.729198 4.547591 2.736010 1.104455 4.901324 6.274988 5.888721 3.195318 4.273878 2.488344 3.667778 5.134271 5.347600 3.744382 3.066963 2.594893 0.000000 3.873434 5.136251 2.097894 3.773882 4.051302 3.377881 4.514616 2.618259 1.091667 4.169816 5.173110 5.067722 3.818139 5.052978 3.675937 4.161666 5.066899 5.361293 3.607361 2.365456 3.035304 1.782849 0.000000 3.577300 3.897128 2.110003 2.936159 2.769474 2.710439 3.393880 3.358193 1.090371 3.204672 4.605966 4.301116 2.222709 3.745333 3.027526 3.724560 4.212059 4.045194 4.187351 3.607513 3.748797 1.781774 1.757839 0.000000 2.677548 3.156924 2.156651 1.016472 2.714560 2.786932 2.091813 3.236880 2.754654 2.047289 4.321829 4.871330 3.006818 3.736473 3.798755 3.154836 2.479179 2.952941 3.447202 3.440431 4.192265 3.797911 3.010534 2.609077 0.000000 2.389869 2.484294 6.373681 4.083669 5.995169 6.864603 5.131888 7.572962 6.015396 2.754797 1.090260 2.172295 5.560427 6.797349 7.648325 7.483130 5.893724 4.882224 7.987033 7.480563 8.411522 6.922669 5.943015 5.176929 4.594897 0.000000 2.359350 3.895643 6.605548 4.858724 6.867429 7.423441 6.147133 7.602490 6.064522 3.696168 1.092255 2.180415 6.409496 7.810007 8.168094 8.082313 6.870336 6.159093 8.120323 7.264502 8.430165 6.963008 5.679581 5.394196 5.026125 1.771348 0.000000 3.043820 2.717154 5.586729 4.143737 5.117179 5.966989 4.910150 6.898694 4.786538 3.013353 2.161486 1.091149 4.302288 5.885820 6.445039 6.855708 5.935628 4.755329 7.565507 6.927547 7.473687 5.407299 4.879851 3.773400 4.541173 2.503476 3.079377 0.000000 3.782530 3.999582 7.109165 5.576794 6.848597 7.643269 6.503747 8.322423 6.249330 4.317448 2.160291 1.095130 6.065710 7.634148 8.145050 8.508017 7.470629 6.304680 9.003676 8.185898 8.935105 6.878048 6.117682 5.325222 5.924881 2.516941 2.524261 1.769104 0.000000 3.027520 4.053497 5.838608 4.911023 6.107102 6.591157 5.962532 6.920272 4.829268 3.897115 2.175267 1.092712 5.341567 7.022235 7.038630 7.497492 6.908078 6.060283 7.699086 6.683502 7.480039 5.435545 4.536745 4.046209 4.976369 3.083277 2.535822 1.776169 1.773357 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:-1.9172,-.7316,-.947;-1.7635,1.7027,.1687;2.3679,-.7912,-.0669;.1552,.9143,-.8028;1.9169,1.5211,.8511;2.9477,.4514,.469;1.0344,1.9767,-.319;3.3929,-1.6151,-.7029;1.6479,-1.5523,.955;-1.1457,.8401,-.4245;-3.5353,-.5391,-.101;-3.4835,-.8216,1.397;1.2783,1.1798,1.6711;2.4675,2.3887,1.2315;3.5926,.2337,1.3409;3.5993,.8656,-.3078;1.6627,2.3102,-1.1522;.4044,2.8139,-.0195;3.8698,-1.0573,-1.5123;2.9338,-2.5091,-1.131;4.1778,-1.9369,.0051;2.302,-1.8446,1.7956;1.2302,-2.457,.5092;.8148,-.9702,1.3501;.6406,.0542,-1.0432;-3.8738,.4782,-.2992;-4.1995,-1.2329,-.621;-2.8194,-.1122,1.8933;-4.4822,-.7129,1.8329;-3.13,-1.8358,1.5978; 1.2308976 0.4331813 0.3782442 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 -898.827853939008 -898.827853939 1 8.960102634553e+02 -3.844259457948e+03 1.183401787689e+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 5.4282 228.41 0.0028 0.000 51 54 0.31424 51 58 -0.10088 52 53 0.14062 52 54 0.53551 52 56 -0.10557 52 58 -0.12687 -898.628370802 2 Singlet-A 5.4843 226.07 0.0219 0.000 51 53 -0.23095 52 53 0.64049 52 54 -0.14145 3 Singlet-A 5.7832 214.39 0.0232 0.000 51 53 0.60958 52 53 0.20920 52 56 0.10990 52 57 0.17374 4 Singlet-A 5.8588 211.62 0.0111 0.000 50 54 -0.10487 51 53 -0.13663 51 54 -0.29186 52 54 0.24756 52 55 0.46899 52 56 0.23642 5 Singlet-A 5.9174 209.53 0.0587 0.000 50 54 -0.11255 51 54 0.41303 51 55 0.11144 51 56 0.15637 51 58 -0.11292 52 54 -0.19788 52 55 0.20723 52 56 0.21246 52 57 0.20407 52 58 -0.24539 6 Singlet-A 5.9506 208.36 0.0050 0.000 49 56 -0.13899 49 57 -0.10910 49 58 0.12046 50 53 0.11845 50 55 0.22020 50 56 0.33842 50 57 0.26748 50 58 -0.26286 51 56 -0.16722 52 55 -0.15867 7 Singlet-A 5.9774 207.42 0.0131 0.000 51 55 0.23649 51 57 0.10830 52 54 0.16718 52 55 -0.38826 52 56 0.44182 8 Singlet-A 6.1296 202.27 0.0369 0.000 51 53 -0.17314 51 55 -0.20895 51 56 0.12456 52 54 0.17340 52 56 -0.13266 52 57 0.56327 9 Singlet-A 6.1782 200.68 0.0133 0.000 50 54 0.22672 50 56 -0.13099 51 54 0.17291 51 55 -0.35913 51 56 -0.21996 52 56 0.36832 52 58 0.18263 10 Singlet-A 6.2337 198.89 0.0239 0.000 51 55 0.38304 51 56 -0.14930 51 57 -0.19346 51 59 -0.11499 52 55 0.15595 52 57 0.13238 52 58 0.43911 PT8347.500S 2024-09-11T07:47:46.000 -88.84371 -19.09723 -14.33293 -14.32488 -10.29005 -10.20883 -10.20782 -10.19925 -10.19746 -10.19582 -10.18107 -10.16049 -7.93049 -5.89412 -5.89039 -5.88478 -1.04944 -0.94227 -0.92519 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60651 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47274 -0.46523 -0.45256 -0.44031 -0.43416 -0.42945 -0.41041 -0.40253 -0.39700 -0.38812 -0.38301 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27037 -0.26086 -0.24257 -0.23357 -0.00603 0.00280 0.00889 0.01414 0.01758 0.02158 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07124 0.07474 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10705 0.11309 0.11959 0.12379 0.12602 0.13145 0.13696 0.13924 0.14471 0.15174 0.15387 0.16650 0.16862 0.17340 0.17907 0.18175 0.18597 0.19073 0.19388 0.19725 0.20246 0.20790 0.21179 0.21886 0.21930 0.22462 0.22534 0.23381 0.23539 0.24196 0.24608 0.25216 0.25673 0.26374 0.26640 0.26984 0.27942 0.28178 0.28813 0.29627 0.30044 0.30730 0.30921 0.31522 0.32510 0.32855 0.34280 0.34556 0.35083 0.35601 0.36661 0.36990 0.37409 0.38052 0.38848 0.40122 0.42273 0.42862 0.44508 0.44651 0.45823 0.47933 0.49498 0.50740 0.51119 0.52273 0.53365 0.54083 0.55156 0.55764 0.56283 0.56754 0.57612 0.59073 0.59674 0.60460 0.62022 0.63210 0.63298 0.65168 0.66093 0.66699 0.66908 0.67010 0.68452 0.68813 0.69565 0.70719 0.71027 0.71874 0.72120 0.72423 0.73129 0.73710 0.74302 0.75381 0.76238 0.77457 0.79225 0.79369 0.83253 0.84318 0.85099 0.85957 0.87245 0.88709 0.90010 0.90395 0.92649 0.93833 0.95535 0.97067 0.98762 1.00332 1.03717 1.03973 1.05261 1.08354 1.09237 1.09984 1.11201 1.12510 1.14765 1.16548 1.19332 1.20434 1.20568 1.23647 1.25096 1.28372 1.30834 1.33838 1.35207 1.37235 1.38907 1.39996 1.42180 1.44449 1.45599 1.46946 1.47856 1.48959 1.50990 1.52745 1.53949 1.54242 1.54683 1.55261 1.56893 1.57766 1.58392 1.59873 1.60498 1.60860 1.61686 1.62321 1.62499 1.64587 1.65299 1.65775 1.66950 1.68314 1.69213 1.70830 1.71188 1.73238 1.73504 1.75058 1.75713 1.76979 1.77516 1.78271 1.78631 1.79970 1.81075 1.83685 1.84737 1.85876 1.87195 1.89162 1.91826 1.95450 1.96191 1.99007 2.01121 2.02471 2.03218 2.03476 2.06004 2.06633 2.07555 2.09861 2.11750 2.12283 2.14869 2.16193 2.17058 2.17963 2.20123 2.26631 2.28002 2.29302 2.30057 2.30698 2.34786 2.39361 2.42006 2.44270 2.44897 2.45388 2.46704 2.47287 2.49429 2.49860 2.51201 2.52063 2.52427 2.55219 2.55880 2.58045 2.58347 2.59281 2.59848 2.60128 2.62295 2.62836 2.63672 2.64683 2.66930 2.66983 2.68285 2.69160 2.70764 2.71156 2.74408 2.75199 2.77445 2.80111 2.81707 2.82458 2.83354 2.84549 2.86204 2.87531 2.88967 2.90677 2.93238 2.96815 2.97709 3.00554 3.06006 3.08468 3.09851 3.13848 3.16126 3.19368 3.29106 3.34352 3.37217 3.42637 3.51920 3.54519 3.61020 3.64552 3.70892 3.75508 3.76557 3.76932 3.78708 3.80519 3.80602 3.81593 3.82747 3.83451 3.86303 3.94630 4.02982 4.10215 4.16277 4.22544 4.34618 4.81777 4.85239 4.85639 4.91845 5.09048 5.24891 5.75882 7.94457 17.35112 17.48681 17.50542 23.82272 23.85007 23.86232 23.90436 23.92102 23.93145 23.96040 23.96536 35.51032 35.59483 49.99828 189.11234 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 0.296986 -0.308879 -0.093584 0.025815 -0.184992 -0.335305 -0.321918 -0.303037 -0.424716 -0.338028 -0.305056 -0.575882 0.154961 0.150649 0.138164 0.139808 0.145588 0.190170 0.138610 0.140271 0.123539 0.130986 0.153634 0.154018 0.283875 0.204193 0.171077 0.168794 0.136993 0.143270 -0.00000 3.0164 -1.4117 0.6427 3.3918 -76.5247 -85.2138 -86.0177 5.8922 -1.5444 -0.8353 6.0607 -2.6284 -3.4323 5.8922 -1.5444 -0.8353 -16.0042 -0.2370 2.5317 15.3236 -10.3666 -4.1728 5.1944 2.2987 -3.2338 3.3659 -2898.1232 -900.3181 -481.0403 34.7582 -19.4138 18.7433 4.8876 -15.0178 2.6346 -659.9044 -585.4282 -229.9465 2.5749 1.9620 -4.6822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum prothiocarb CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8278539 RMSD=2.346e-09 PG=C01 [X(C8H18N2O1S1)] 0 -1.8737839055 0.731047438 0.9859962188 0 -1.7034375964 -1.7410171141 -0.0408490416 0 2.3883558585 0.8277630529 0.0036391772 0 0.2230330845 -0.8847763957 0.8548957652 0 1.9565777096 -1.5247504657 -0.8160760754 0 2.9771505715 -0.4245698233 -0.4988111565 0 1.1092436053 -1.9501666812 0.3907777222 0 3.4132124752 1.6920352532 0.5839456348 0 1.6320335001 1.5375624515 -1.0289456436 0 -1.0873091582 -0.8464199214 0.5048976189 0 -3.5072791187 0.479874343 0.1861940636 0 -3.4947148026 0.7061723207 -1.3221583672 0 1.2935952392 -1.2253878159 -1.6330316703 0 2.5132946256 -2.3969720178 -1.1764683161 0 3.5980856746 -0.2294745481 -1.3932343765 0 3.653539635 -0.7981296285 0.2774790007 0 1.7621068481 -2.241459468 1.2208328413 0 0.4871117862 -2.8083757633 0.1378181705 0 3.9181599603 1.1732631361 1.4022046498 0 2.9485870253 2.593882607 0.9888812041 0 4.1759982394 1.9996073815 -0.1539726139 0 2.2614640612 1.8085223658 -1.8950977198 0 1.2090144052 2.4515246542 -0.6076787229 0 0.8002945187 0.9273127623 -1.3820965417 0 0.6988370658 -0.0082869834 1.0513458644 0 -3.8233850393 -0.5345808009 0.4303749271 0 -4.1713286705 1.1819376079 0.6952778338 0 -2.8299301693 -0.0104953941 -1.8069839454 0 -4.5011602321 0.5646525991 -1.7300184825 0 -3.1635403972 1.7177740172 -1.5691505507 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 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:-1.8738,.731,.986;-1.7034,-1.741,-.0408;2.3884,.8278,.0036;.223,-.8848,.8549;1.9566,-1.5248,-.8161;2.9772,-.4246,-.4988;1.1092,-1.9502,.3908;3.4132,1.692,.5839;1.632,1.5376,-1.0289;-1.0873,-.8464,.5049;-3.5073,.4799,.1862;-3.4947,.7062,-1.3222;1.2936,-1.2254,-1.633;2.5133,-2.397,-1.1765;3.5981,-.2295,-1.3932;3.6535,-.7981,.2775;1.7621,-2.2415,1.2208;.4871,-2.8084,.1378;3.9182,1.1733,1.4022;2.9486,2.5939,.9889;4.176,1.9996,-.154;2.2615,1.8085,-1.8951;1.209,2.4515,-.6077;.8003,.9273,-1.3821;.6988,-.0083,1.0513;-3.8234,-.5346,.4304;-4.1713,1.1819,.6953;-2.8299,-.0105,-1.807;-4.5012,.5647,-1.73;-3.1635,1.7178,-1.5692; 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 CONF5 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 52 866.0484568002 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 -0.0289039355 0.000000 2.682263 0.000000 4.374953 4.831499 0.000000 2.650418 2.290589 2.888953 0.000000 4.796640 3.747461 2.528376 2.491363 0.000000 5.203044 4.883715 1.472234 3.103140 1.533826 0.000000 4.054830 2.853282 3.082677 1.461448 1.534748 2.570582 0.000000 5.388643 6.193248 1.460840 4.109820 3.798626 2.417132 4.314072 0.000000 4.123253 4.780250 1.463581 3.376665 3.086811 2.437282 3.801734 2.407878 0.000000 1.827129 1.215631 3.890295 1.356822 3.386791 4.207757 2.460919 5.167659 3.928215 0.000000 1.836050 2.870148 5.908711 4.027985 5.905658 6.582939 5.221038 7.037098 5.385889 2.777928 0.000000 2.820570 3.292289 6.031836 4.592639 5.911829 6.621293 5.584507 7.233576 5.201993 3.397687 1.525285 0.000000 4.551839 3.432656 2.844753 2.729817 1.093883 2.182229 2.157567 4.233099 2.848395 3.222276 5.409796 5.172570 0.000000 5.805792 4.415964 3.436158 3.414451 1.095713 2.136528 2.151105 4.541904 4.034718 4.265624 6.810316 6.763646 1.751778 0.000000 6.043567 5.676254 2.128956 4.107857 2.169193 1.106172 3.512523 2.763262 2.668424 5.092784 7.313274 7.154600 2.521908 2.433476 0.000000 5.778554 5.448631 2.078270 3.479841 2.145582 1.095297 2.795258 2.520436 3.353907 4.746546 7.274541 7.477921 3.066258 2.443444 1.765709 0.000000 4.702196 3.721865 3.360636 2.084046 2.168061 2.781114 1.095479 4.313254 4.399935 3.252364 6.020180 6.541369 3.065363 2.517046 3.775215 2.559421 0.000000 4.338289 2.443293 4.105391 2.069824 2.171851 3.505442 1.089752 5.386538 4.643206 2.542208 5.173982 5.508042 2.508421 2.449902 4.321228 3.753247 1.766332 0.000000 5.823693 6.494443 2.101346 4.264861 4.005977 2.655641 4.320742 1.092540 3.357020 5.471654 7.556230 7.911450 4.674882 4.622746 3.143978 2.285043 4.042498 5.405942 0.000000 5.169664 6.441509 2.098509 4.421274 4.604899 3.365279 4.938552 1.092327 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2.047289 4.321829 4.871330 3.006818 3.736473 3.798755 3.154836 2.479179 2.952941 3.447202 3.440431 4.192265 3.797911 3.010534 2.609077 0.000000 2.389869 2.484294 6.373681 4.083669 5.995169 6.864603 5.131888 7.572962 6.015396 2.754797 1.090260 2.172295 5.560427 6.797349 7.648325 7.483130 5.893724 4.882224 7.987033 7.480563 8.411522 6.922669 5.943015 5.176929 4.594897 0.000000 2.359350 3.895643 6.605548 4.858724 6.867429 7.423441 6.147133 7.602490 6.064522 3.696168 1.092255 2.180415 6.409496 7.810007 8.168094 8.082313 6.870336 6.159093 8.120323 7.264502 8.430165 6.963008 5.679581 5.394196 5.026125 1.771348 0.000000 3.043820 2.717154 5.586729 4.143737 5.117179 5.966989 4.910150 6.898694 4.786538 3.013353 2.161486 1.091149 4.302288 5.885820 6.445039 6.855708 5.935628 4.755329 7.565507 6.927547 7.473687 5.407299 4.879851 3.773400 4.541173 2.503476 3.079377 0.000000 3.782530 3.999582 7.109165 5.576794 6.848597 7.643269 6.503747 8.322423 6.249330 4.317448 2.160291 1.095130 6.065710 7.634148 8.145050 8.508017 7.470629 6.304680 9.003676 8.185898 8.935105 6.878048 6.117682 5.325222 5.924881 2.516941 2.524261 1.769104 0.000000 3.027520 4.053497 5.838608 4.911023 6.107102 6.591157 5.962532 6.920272 4.829268 3.897115 2.175267 1.092712 5.341567 7.022235 7.038630 7.497492 6.908078 6.060283 7.699086 6.683502 7.480039 5.435545 4.536745 4.046209 4.976369 3.083277 2.535822 1.776169 1.773357 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:-1.9172,-.7316,-.947;-1.7635,1.7027,.1687;2.3679,-.7912,-.0669;.1552,.9143,-.8028;1.9169,1.5211,.8511;2.9477,.4514,.469;1.0344,1.9767,-.319;3.3929,-1.6151,-.7029;1.6479,-1.5523,.955;-1.1457,.8401,-.4245;-3.5353,-.5391,-.101;-3.4835,-.8216,1.397;1.2783,1.1798,1.6711;2.4675,2.3887,1.2315;3.5926,.2337,1.3409;3.5993,.8656,-.3078;1.6627,2.3102,-1.1522;.4044,2.8139,-.0195;3.8698,-1.0573,-1.5123;2.9338,-2.5091,-1.131;4.1778,-1.9369,.0051;2.302,-1.8446,1.7956;1.2302,-2.457,.5092;.8148,-.9702,1.3501;.6406,.0542,-1.0432;-3.8738,.4782,-.2992;-4.1995,-1.2329,-.621;-2.8194,-.1122,1.8933;-4.4822,-.7129,1.8329;-3.13,-1.8358,1.5978; 1.2308976 0.4331813 0.3782442 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 -898.832421418232 -898.865888917311 -0.033467499079 -898.865756947860 0.000131969450 -898.866116309671 -0.000359361811 -898.866120332519 -0.000004022848 -898.866123911388 -0.000003578869 -898.866124370897 -0.000000459509 -898.866124389563 -0.000000018666 -898.866124390885 -0.000000001322 -898.866124390897 -0.000000000012 -898.866124391 10 8.958774978273e+02 -3.844339464644e+03 1.183576289561e+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. 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2.45224 2.48176 2.49297 2.51374 2.52237 2.58924 2.60011 2.61261 2.65512 2.66933 2.68340 2.68807 2.70245 2.71851 2.78205 2.79616 2.79879 2.80686 2.84205 2.84719 2.87674 2.89286 2.90600 2.90774 2.91678 2.91839 2.93423 2.95002 2.95909 2.96303 2.97168 2.98235 2.99194 3.00292 3.01885 3.02088 3.03513 3.05155 3.05866 3.07247 3.08751 3.09443 3.11349 3.11707 3.12875 3.13657 3.15320 3.16420 3.17447 3.19669 3.20047 3.21740 3.22732 3.23660 3.24467 3.25615 3.26410 3.27235 3.28329 3.28807 3.31155 3.31337 3.31716 3.33512 3.34637 3.36188 3.37555 3.39295 3.39873 3.41252 3.42391 3.44605 3.45857 3.47693 3.49810 3.53593 3.56677 3.58163 3.59433 3.60974 3.61451 3.61634 3.65561 3.67422 3.68057 3.69711 3.72553 3.75345 3.76797 3.79005 3.79535 3.80066 3.84404 3.87003 3.87112 3.88191 3.90196 3.91606 3.94180 3.94321 3.95748 3.97744 3.98452 4.01035 4.02614 4.04152 4.07874 4.09222 4.09704 4.12877 4.14815 4.15722 4.19430 4.21875 4.23989 4.25711 4.27829 4.28044 4.29920 4.30350 4.30691 4.32083 4.32277 4.32868 4.34746 4.36097 4.36785 4.37498 4.39162 4.40520 4.42237 4.43455 4.45482 4.47541 4.48293 4.49584 4.52077 4.52485 4.54035 4.55424 4.55720 4.57205 4.58001 4.59322 4.60858 4.62842 4.63488 4.63820 4.65115 4.66346 4.66833 4.67464 4.69090 4.70369 4.70803 4.73142 4.75927 4.79882 4.81341 4.82465 4.86525 4.87996 4.92066 4.93565 4.96038 4.96397 4.98117 5.01646 5.02243 5.07028 5.09773 5.11416 5.13960 5.16131 5.26193 5.28564 5.33947 5.38368 5.40387 5.50490 5.51339 5.54759 5.58699 5.61144 5.62237 5.64375 5.72588 5.75617 5.76308 5.76597 5.78075 5.78452 5.80931 5.81374 5.82753 5.84728 5.85595 5.87003 5.90926 5.94233 5.97850 6.25999 6.33080 6.65627 6.83251 7.15191 7.15837 7.20028 7.21662 7.23109 7.25660 7.28966 7.30510 7.31713 7.35377 7.37124 7.38848 7.39910 7.42572 7.46742 7.51783 7.54628 7.63898 7.67740 7.74461 7.76001 7.79672 7.82258 7.85744 7.94594 7.97612 7.98069 8.02881 8.04350 8.04514 8.06718 8.08572 8.12102 8.15975 8.17090 8.19668 8.24210 8.36862 8.43897 8.46017 8.57290 10.42374 10.61995 10.63498 10.65940 10.74855 10.82703 11.15014 11.27566 11.31527 11.35511 14.42005 14.47114 14.69756 14.83250 15.07246 17.51169 17.93657 17.96544 24.17070 24.26530 24.34468 24.36031 24.43598 24.44225 24.50928 25.10584 35.98848 36.12318 50.45452 189.43065 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 -0.307271 -0.693446 -0.515128 -0.563370 -0.083710 -0.166269 0.020002 -0.115887 -0.371377 0.644398 -0.320192 -0.350589 0.146440 0.132640 0.126563 0.150001 0.148047 0.164907 0.136525 0.140245 0.122394 0.134423 0.165873 0.171150 0.258441 0.202384 0.151437 0.172643 0.144016 0.154711 -0.00000 2.9218 -1.3967 0.5875 3.2913 -76.5602 -85.0285 -85.6891 5.7862 -1.5074 -0.8005 5.8658 -2.6026 -3.2632 5.7862 -1.5074 -0.8005 -16.7870 0.0740 1.9574 14.5044 -9.9382 -4.2333 4.7512 2.4321 -3.2735 3.2020 -2898.7594 -900.2652 -479.9204 33.5621 -18.5489 17.7867 4.6512 -14.2278 2.7641 -659.3327 -584.6800 -229.4798 2.7200 1.9804 -4.5716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-11T00:00:00.000 0 Single Point prothiocarb CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8661244 RMSD=7.235e-09 Dipole=1.1341993,0.559212,-0.2786204 Quadrupole=4.5566639,-2.1193191,-2.4373448,-4.1622924,1.129528,-0.492901 PG=C01 [X(C8H18N2O1S1)] 0 -1.8737839055 0.731047438 0.9859962188 0 -1.7034375964 -1.7410171141 -0.0408490416 0 2.3883558585 0.8277630529 0.0036391772 0 0.2230330845 -0.8847763957 0.8548957652 0 1.9565777096 -1.5247504657 -0.8160760754 0 2.9771505715 -0.4245698233 -0.4988111565 0 1.1092436053 -1.9501666812 0.3907777222 0 3.4132124752 1.6920352532 0.5839456348 0 1.6320335001 1.5375624515 -1.0289456436 0 -1.0873091582 -0.8464199214 0.5048976189 0 -3.5072791187 0.479874343 0.1861940636 0 -3.4947148026 0.7061723207 -1.3221583672 0 1.2935952392 -1.2253878159 -1.6330316703 0 2.5132946256 -2.3969720178 -1.1764683161 0 3.5980856746 -0.2294745481 -1.3932343765 0 3.653539635 -0.7981296285 0.2774790007 0 1.7621068481 -2.241459468 1.2208328413 0 0.4871117862 -2.8083757633 0.1378181705 0 3.9181599603 1.1732631361 1.4022046498 0 2.9485870253 2.593882607 0.9888812041 0 4.1759982394 1.9996073815 -0.1539726139 0 2.2614640612 1.8085223658 -1.8950977198 0 1.2090144052 2.4515246542 -0.6076787229 0 0.8002945187 0.9273127623 -1.3820965417 0 0.6988370658 -0.0082869834 1.0513458644 0 -3.8233850393 -0.5345808009 0.4303749271 0 -4.1713286705 1.1819376079 0.6952778338 0 -2.8299301693 -0.0104953941 -1.8069839454 0 -4.5011602321 0.5646525991 -1.7300184825 0 -3.1635403972 1.7177740172 -1.5691505507