Gaussian 16 GINC-DUBNIO APULGAR Optimization vernolate CONF19 gas EM64L-G16RevC.01 16-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 56 56 420 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C10H21NOS)] C1[X(C10H21NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 182.17809999999997 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9912,-1.1524,-.7782;-1.0298,1.2771,.2543;1.0349,.3875,-.0053;1.8952,-.6973,-.4339;1.6698,1.562,.5694;2.1714,-1.7231,.6593;2.0028,2.6306,-.4643;-.3146,.3658,-.0927;3.0963,-2.8302,.1769;2.6991,3.8268,.1678;-2.7577,-.7725,-.6594;-3.3403,-1.0003,.7263;-4.8325,-.698,.7605;2.8354,-.2562,-.7764;1.4713,-1.1867,-1.3142;2.5817,1.2328,1.0755;1.0201,1.9793,1.3384;2.612,-1.2197,1.5245;1.2231,-2.1469,.9963;2.6364,2.2019,-1.2465;1.079,2.9496,-.9508;2.6625,-3.3693,-.6667;4.0614,-2.4357,-.1457;3.2872,-3.5572,.9653;2.9294,4.5895,-.5755;2.0722,4.2919,.9301;3.6385,3.5397,.6441;-3.2315,-1.4285,-1.3929;-2.9125,.2542,-.9907;-3.1596,-2.0342,1.0296;-2.8185,-.365,1.4427;-5.3871,-1.3316,.0659;-5.2438,-.8643,1.7562;-5.0317,.3407,.4924; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406802/Gau-30680.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406802/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/vernolate/g #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 vernolate CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 8 4 5 8 6 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 13 30 31 32 33 34 1.798 1.8107 1.2094 1.4493 1.4536 1.3524 1.5244 1.0936 1.0928 1.5235 1.0936 1.0898 1.5211 1.0936 1.092 1.5216 1.0941 1.0918 1.0911 1.0914 1.0893 1.0896 1.0911 1.0916 1.5204 1.0921 1.0899 1.5229 1.0925 1.0904 1.0916 1.09 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 12 12 28 11 11 11 13 13 30 12 12 12 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 99.497 117.5385 124.1387 118.3179 113.5248 107.5252 110.0656 109.8953 110.2808 105.1803 113.1995 107.6969 109.1453 110.0527 109.9071 106.6049 111.8682 109.3025 108.9762 109.9324 110.0852 106.5253 111.687 109.684 108.8052 109.875 110.0388 106.6145 121.5406 114.438 124.0213 111.2875 111.6208 111.2707 107.55 107.4296 107.4685 111.3222 111.2487 111.6097 107.4388 107.4498 107.5581 113.7142 104.6654 108.4395 110.8478 111.3274 107.461 111.482 109.3501 109.1574 110.1041 109.7835 106.8472 111.6109 111.0938 111.242 107.5189 107.6629 107.5137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 12 28 29 6 14 15 6 14 15 7 16 17 7 16 17 1 2 1 2 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 -1.7239 178.2498 -80.8806 158.0047 43.5355 89.7552 -32.0265 -146.0865 -89.4191 148.7993 34.7393 90.8758 -31.0173 -146.3771 -89.9006 148.2064 32.8465 0.7301 -179.297 -178.4381 1.5348 -178.9993 -57.0076 59.0412 -58.5475 63.4441 179.4929 56.9592 178.9508 -65.0004 -178.4619 -56.3997 59.8716 -57.8974 64.1649 -179.5639 59.2145 -178.7233 -62.452 -60.237 59.9312 179.9843 178.1333 -61.6985 58.3546 61.084 -178.7477 -58.6946 -179.6793 -59.8806 60.2638 58.3684 178.1671 -61.6885 -58.7279 61.0709 -178.7847 -178.6293 -56.6437 59.9191 -61.0371 60.9485 177.5113 58.5251 -179.4893 -62.9265 59.9483 179.9382 -60.3258 -61.6007 58.3892 178.1252 -178.9646 -58.9748 60.7612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 433 A 420 A 650 433 960.8710281728 34 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= 420 RedAO= T EigKep= 7.69D-06 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00445 0.00458 0.00470 0.00483 0.00486 0.00491 0.00851 0.01027 0.01283 0.01541 0.02384 0.03684 0.03692 0.03783 0.04244 0.04256 0.04792 0.04919 0.04937 0.05075 0.05310 0.05471 0.05486 0.05543 0.05549 0.05556 0.05580 0.05582 0.05602 0.06441 0.08184 0.08237 0.08261 0.09621 0.09718 0.11564 0.12079 0.12110 0.12121 0.12909 0.13048 0.14060 0.15632 0.15987 0.15996 0.16000 0.16000 0.16003 0.16006 0.16011 0.16109 0.17774 0.21870 0.21903 0.21947 0.22025 0.22524 0.23328 0.24269 0.24933 0.25328 0.26502 0.29884 0.29986 0.30115 0.30236 0.30412 0.31716 0.34297 0.34355 0.34382 0.34421 0.34435 0.34538 0.34560 0.34564 0.34600 0.34627 0.34641 0.34664 0.34688 0.34694 0.34736 0.34762 0.34828 0.34864 0.34887 0.34975 0.35856 0.36311 0.38502 0.41631 0.44617 0.52897 0.98892 -2.31382032e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.45792 3.46583 2.30282 2.76466 2.77442 2.57154 2.89653 2.06912 2.06477 2.89457 2.06813 2.06190 2.89172 2.07023 2.06692 2.89201 2.07126 2.06659 2.06820 2.06911 2.06482 2.06511 2.06794 2.06938 2.88762 2.06640 2.06122 2.89588 2.06905 2.06443 2.06924 2.06606 2.06766 1.71423 2.05593 2.17203 2.05519 1.97936 1.87428 1.91041 1.92190 1.92362 1.84916 1.96791 1.87769 1.89080 1.92794 1.91804 1.87873 1.95261 1.90410 1.89374 1.92203 1.92483 1.86413 1.95350 1.90704 1.88732 1.92105 1.92533 1.86726 2.11163 2.00992 2.16163 1.93841 1.94307 1.94095 1.87962 1.87945 1.87948 1.94142 1.93751 1.94320 1.87960 1.87947 1.87980 1.98961 1.82284 1.87178 1.94299 1.93667 1.89390 1.94548 1.90888 1.89467 1.92237 1.91760 1.87320 1.94424 1.93748 1.93695 1.88022 1.88177 1.88053 -0.03892 3.09923 -1.37698 2.78188 0.77406 1.53816 -0.58923 -2.58909 -1.61155 2.54424 0.54437 1.60510 -0.52499 -2.55134 -1.52892 2.62418 0.59782 0.02046 -3.12468 -3.12925 0.00879 -3.12352 -0.99251 1.03225 -1.02290 1.10811 3.13286 1.01099 -3.14119 -1.11643 -3.12480 -0.99241 1.03413 -1.02330 1.10910 3.13563 1.04711 -3.10368 -1.07715 -1.05061 1.04382 3.13979 3.11187 -1.07688 1.01908 1.05887 -3.12988 -1.03392 -3.13726 -1.04457 1.04957 1.02156 3.11425 -1.07480 -1.03500 1.05770 -3.13135 -3.13985 -1.00984 1.02886 -1.08336 1.04665 3.08536 1.02796 -3.12522 -1.08651 1.04311 3.13846 -1.05384 -1.07909 1.01627 3.10715 -3.13904 -1.04368 1.04720 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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2.06510 2.06794 2.06937 2.88768 2.06640 2.06122 2.89587 2.06904 2.06444 2.06923 2.06606 2.06765 1.71427 2.05597 2.17200 2.05519 1.97936 1.87429 1.91042 1.92187 1.92362 1.84918 1.96789 1.87767 1.89080 1.92794 1.91805 1.87877 1.95262 1.90408 1.89373 1.92204 1.92483 1.86414 1.95350 1.90703 1.88729 1.92106 1.92533 1.86728 2.11165 2.00994 2.16159 1.93839 1.94305 1.94096 1.87963 1.87946 1.87949 1.94142 1.93750 1.94319 1.87961 1.87948 1.87980 1.98963 1.82287 1.87176 1.94298 1.93664 1.89391 1.94545 1.90887 1.89469 1.92237 1.91763 1.87320 1.94423 1.93749 1.93695 1.88023 1.88176 1.88052 -0.03892 3.09926 -1.37751 2.78133 0.77349 1.53822 -0.58915 -2.58904 -1.61153 2.54429 0.54440 1.60508 -0.52498 -2.55137 -1.52891 2.62421 0.59782 0.02041 -3.12470 -3.12933 0.00874 -3.12354 -0.99253 1.03223 -1.02293 1.10808 3.13284 1.01097 -3.14121 -1.11645 -3.12479 -0.99239 1.03415 -1.02332 1.10907 3.13561 1.04713 -3.10366 -1.07712 -1.05056 1.04386 3.13982 3.11193 -1.07684 1.01913 1.05890 -3.12987 -1.03390 -3.13726 -1.04456 1.04957 1.02157 3.11427 -1.07479 -1.03502 1.05768 -3.13138 -3.13969 -1.00971 1.02900 -1.08315 1.04683 3.08554 1.02815 -3.12505 -1.08635 1.04318 3.13854 -1.05376 -1.07899 1.01637 3.10725 -3.13895 -1.04358 1.04730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001638 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138678e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 8 4 5 8 6 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 13 30 31 32 33 34 1.8299 1.834 1.2186 1.463 1.4682 1.3608 1.5328 1.0949 1.0926 1.5317 1.0944 1.0911 1.5302 1.0955 1.0938 1.5304 1.0961 1.0936 1.0944 1.0949 1.0927 1.0928 1.0943 1.0951 1.5281 1.0935 1.0908 1.5324 1.0949 1.0925 1.095 1.0933 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 12 12 28 11 11 11 13 13 30 12 12 12 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 98.2181 117.7962 124.4483 117.7539 113.4092 107.3883 109.4586 110.1166 110.2153 105.949 112.7528 107.5835 108.3347 110.4628 109.8958 107.6433 111.8765 109.0971 108.5035 110.1243 110.2844 106.8065 111.9274 109.2655 108.1353 110.0682 110.313 106.9861 120.9873 115.1601 123.8523 111.0626 111.3295 111.2081 107.6944 107.6845 107.6862 111.235 111.0111 111.3374 107.693 107.6855 107.7043 113.9964 104.4412 107.2453 111.3252 110.9628 108.5127 111.4681 109.3706 108.5565 110.1438 109.8706 107.3267 111.397 111.0096 110.9789 107.7288 107.8172 107.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 28 28 28 29 29 29 11 11 11 30 30 30 31 31 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 12 28 29 6 14 15 6 14 15 7 16 17 7 16 17 1 2 1 2 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 -2.2301 177.5727 -78.895 159.3902 44.3504 88.1304 -33.7604 -148.3441 -92.3352 145.7741 31.1903 91.9655 -30.0795 -146.1812 -87.6006 150.3544 34.2526 1.1724 -179.0312 -179.2931 0.5034 -178.9644 -56.8667 59.1434 -58.608 63.4898 179.4999 57.9253 -179.9769 -63.9669 -179.038 -56.8607 59.2512 -58.6307 63.5466 179.6585 59.9948 -177.8279 -61.716 -60.1954 59.8067 179.8964 178.2971 -61.7009 58.3889 60.6688 -179.3292 -59.2395 -179.7517 -59.8492 60.1359 58.531 178.4335 -61.5813 -59.3008 60.6016 -179.4132 -179.9003 -57.8598 58.9496 -62.0717 59.9688 176.7782 58.8976 -179.0619 -62.2525 59.7656 179.8207 -60.3807 -61.8273 58.2278 178.0264 -179.8536 -59.7985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0309913605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9913,-1.1524,-.7782;-1.0298,1.2771,.2543;1.0349,.3875,-.0054;1.8952,-.6973,-.4339;1.6698,1.562,.5694;2.1714,-1.7231,.6593;2.0028,2.6306,-.4643;-.3146,.3658,-.0928;3.0963,-2.8302,.1769;2.6991,3.8268,.1678;-2.7577,-.7725,-.6595;-3.3403,-1.0003,.7263;-4.8325,-.698,.7605;2.8354,-.2562,-.7764;1.4713,-1.1867,-1.3142;2.5817,1.2328,1.0755;1.0201,1.9793,1.3384;2.612,-1.2197,1.5245;1.2231,-2.1469,.9963;2.6364,2.2019,-1.2465;1.0789,2.9496,-.9509;2.6625,-3.3692,-.6667;4.0615,-2.4357,-.1458;3.2872,-3.5572,.9653;2.9294,4.5895,-.5755;2.0722,4.2918,.9301;3.6385,3.5397,.6441;-3.2315,-1.4285,-1.3929;-2.9125,.2542,-.9907;-3.1596,-2.0342,1.0296;-2.8185,-.365,1.4427;-5.3871,-1.3316,.0659;-5.2438,-.8643,1.7562;-5.0317,.3407,.4924; 0.000000 2.640142 0.000000 2.659653 2.263170 0.000000 2.942351 3.595533 1.449316 0.000000 4.033064 2.732902 1.453633 2.482272 0.000000 3.520561 4.406045 2.487555 1.524382 3.324387 0.000000 4.834670 3.397807 2.485770 3.329717 1.523532 4.499487 0.000000 1.797985 1.209399 1.352418 2.475791 2.409814 3.332991 3.261516 0.000000 4.520522 5.822447 3.825680 2.522873 4.634638 1.521117 5.605923 4.681947 0.000000 6.269481 4.518110 3.824738 4.634152 2.519890 5.596542 1.521626 4.596593 6.668778 0.000000 1.810704 2.832219 4.019547 4.658957 5.153929 5.190196 5.855027 2.754220 6.261171 7.184334 0.000000 2.793711 3.278379 4.647935 5.371088 5.629530 5.559258 6.568835 3.419386 6.714166 7.751595 1.520442 0.000000 4.162903 4.314831 6.015903 6.832958 6.886576 7.079247 7.700728 4.719299 8.231238 8.806270 2.515358 1.522939 0.000000 3.930236 4.284136 2.061772 1.093560 2.544723 2.157357 3.020614 3.282785 2.757202 4.192957 5.618101 6.399345 7.832951 0.000000 2.520416 3.845287 2.093225 1.092819 3.338071 2.161677 3.946691 2.662956 2.750501 5.370193 4.299320 5.229706 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4.518291 4.045925 6.063142 7.087951 6.750096 7.574712 7.344087 4.726068 8.836299 8.348038 2.792350 2.178564 1.094157 7.987949 6.933214 7.648377 6.232907 7.936892 6.856973 7.982446 6.640282 8.731124 9.608030 9.334317 8.922169 7.979801 9.130393 3.179349 2.595088 3.081402 2.513748 1.769006 1.766849 0.000000 C10H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3326,.8593,-.8344;.649,-1.5143,.1795;-1.0781,-.0416,-.0013;-1.6076,1.2643,-.3944;-2.0157,-1.0172,.5685;-1.6031,2.291,.7437;-2.6258,-1.9408,-.4903;.2229,-.4171,-.1361;-2.1867,3.6347,.3017;-3.6173,-2.9338,.1205;2.9054,-.079,-.737;3.5259,-.1088,.6591;4.8358,-.9039,.6738;-2.629,1.1078,-.7564;-1.0415,1.6446,-1.2481;-2.8009,-.4577,1.0864;-1.4838,-1.6088,1.3153;-2.1743,1.8916,1.5889;-.5738,2.4202,1.0905;-3.124,-1.3343,-1.2554;-1.8107,-2.4748,-.9866;-1.6086,4.0624,-.5233;-3.2219,3.5269,-.0381;-2.1799,4.3574,1.1213;-4.0421,-3.5895,-.6436;-3.1287,-3.5667,.8677;-4.4469,-2.4163,.6135;3.5643,.4179,-1.4545;2.7022,-1.0889,-1.0954;3.7033,.9166,.9996;2.8092,-.5611,1.3484;5.5744,-.4697,-.008;5.2747,-.9178,1.6751;4.6678,-1.9412,.3689; 0.7589544 0.3819562 0.2763795 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= 432 432 432 432 432 MxSgAt= 34 MxSgA2= 34. 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= 420 RedAO= T EigKep= 8.37D-06 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 432 432 432 432 432 MxSgAt= 34 MxSgA2= 34. 1 -6.38456810e-01 6.06973094e-01 1.27627531e-02 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 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001602308 -0.010955629 -0.006767012 -0.010385797 0.012665622 0.005146420 0.002304362 0.000559230 0.000324819 0.004561255 -0.003362106 -0.004705792 0.003259502 0.003350118 0.005227505 -0.000191715 -0.001125224 0.003298968 -0.000320208 0.001178352 -0.002986529 0.003293342 -0.003950738 -0.001884678 0.001722205 -0.002675243 -0.000457918 0.001466035 0.002989032 0.000545256 -0.004761154 0.001343506 -0.002096161 0.000223503 -0.000298810 0.002610491 -0.003175615 0.000540389 0.000916143 0.001024626 0.000608111 -0.000009892 -0.000859974 -0.000139881 0.000125758 0.001186682 -0.000557585 0.000152518 -0.002035572 0.000114270 -0.000125342 0.000500695 0.001245706 0.000963370 -0.001183761 -0.000093227 0.000032668 0.000802356 -0.001229536 -0.000763782 -0.001770071 -0.000337051 -0.000164934 -0.001129857 -0.000932452 -0.001882130 0.002003151 0.001197104 -0.000736909 0.000430127 -0.001559542 0.001779735 0.000475785 0.001555686 -0.001612673 -0.001472397 0.000705137 0.001614320 0.001929114 -0.000971005 0.001031699 -0.000234657 -0.001331050 -0.000763018 0.001092859 0.001434659 0.000716442 0.000235141 -0.001764588 0.000243750 0.001367985 0.001459992 0.000377044 -0.000942612 -0.001421565 -0.001638784 -0.000897633 -0.000378567 0.002130867 -0.000120008 0.002136890 -0.000642220 0.012665622 0.002756921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -922.120563476658 -922.120564658580 -0.000001181921 -922.120564663003 -0.000000004423 -922.120564671659 -0.000000008657 -922.120564672070 -0.000000000411 -922.120564672335 -0.000000000265 -922.120564672337 -0.000000000002 -922.120564672 7 9.190830639363e+02 -4.072943346369e+03 1.277566783155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605641705 LenY= 6605453775 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) PT37257.800S 2022-11-16T07:09:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.342557 -0.276907 0.360454 -0.623663 -0.401368 0.140053 0.106499 -0.348969 -0.630992 -0.598027 -0.393381 -0.188749 -0.622912 0.150630 0.170138 0.141488 0.181578 0.130017 0.153513 0.123696 0.158678 0.137490 0.132738 0.144812 0.142266 0.139672 0.130326 0.170402 0.204062 0.144224 0.167734 0.130438 0.139940 0.141564 -0.00000 -88.84753 -19.09632 -14.34892 -10.29163 -10.21579 -10.20765 -10.19560 -10.17655 -10.17153 -10.16894 -10.16513 -10.16474 -10.15790 -7.93420 -5.89783 -5.89400 -5.88857 -1.05144 -0.94765 -0.81064 -0.80033 -0.78367 -0.74740 -0.70656 -0.69740 -0.65044 -0.61393 -0.60791 -0.58704 -0.54375 -0.50545 -0.49184 -0.47303 -0.46407 -0.45794 -0.45158 -0.43032 -0.42558 -0.42013 -0.40568 -0.40116 -0.39601 -0.39007 -0.38101 -0.37926 -0.36277 -0.35960 -0.35497 -0.34919 -0.34703 -0.34016 -0.33364 -0.32504 -0.26364 -0.25476 -0.23899 -0.00310 0.00232 0.00922 0.01329 0.01753 0.02246 0.02716 0.03122 0.03604 0.03970 0.04001 0.05006 0.05298 0.05660 0.06216 0.06479 0.06869 0.06987 0.07490 0.07718 0.08380 0.08544 0.09019 0.09342 0.09577 0.09879 0.10584 0.11439 0.11909 0.12148 0.12531 0.13083 0.13726 0.14193 0.14294 0.14425 0.15157 0.15593 0.15756 0.16414 0.16999 0.17145 0.17760 0.18029 0.18482 0.18661 0.18759 0.19338 0.19714 0.20390 0.20753 0.21417 0.21778 0.21856 0.22670 0.22925 0.23215 0.23303 0.23942 0.24083 0.24344 0.24616 0.25235 0.25617 0.25979 0.26331 0.26994 0.27578 0.27879 0.28236 0.28561 0.29468 0.30495 0.31445 0.31740 0.32260 0.33049 0.34093 0.34420 0.34997 0.35775 0.36559 0.37367 0.38408 0.39005 0.39580 0.40390 0.40591 0.41947 0.42457 0.43156 0.44002 0.44522 0.45672 0.46117 0.47333 0.48873 0.49724 0.49920 0.51442 0.51947 0.52554 0.53033 0.54279 0.56801 0.57387 0.57988 0.59240 0.59964 0.60240 0.61723 0.62436 0.62879 0.63556 0.63909 0.65031 0.65363 0.66255 0.66568 0.66785 0.67343 0.67762 0.68071 0.68844 0.69021 0.69426 0.70250 0.71234 0.72214 0.72894 0.73382 0.73864 0.74644 0.74685 0.75846 0.76255 0.76771 0.77287 0.79305 0.80220 0.82691 0.85215 0.85923 0.87786 0.88757 0.89970 0.91376 0.93087 0.93709 0.94740 0.96103 0.97168 0.97817 0.99325 1.00224 1.00812 1.02971 1.05152 1.07152 1.09138 1.10947 1.13270 1.16165 1.18811 1.20715 1.22581 1.23014 1.23978 1.25976 1.27222 1.27635 1.29076 1.29995 1.32962 1.34326 1.37085 1.39493 1.41860 1.43841 1.44497 1.45462 1.46515 1.46817 1.47633 1.49779 1.51567 1.53912 1.53982 1.54415 1.54936 1.55659 1.56071 1.56181 1.57159 1.58094 1.58216 1.59166 1.59215 1.59679 1.60583 1.61651 1.62000 1.62556 1.64824 1.67672 1.67908 1.68320 1.69640 1.69881 1.71002 1.71765 1.72489 1.72922 1.73753 1.75642 1.76101 1.76294 1.77047 1.77578 1.79868 1.80216 1.81953 1.83707 1.83986 1.85703 1.87041 1.90550 1.92693 1.93907 1.94810 1.95626 1.97378 2.00899 2.02116 2.03196 2.05180 2.07497 2.07880 2.10272 2.10973 2.12326 2.12500 2.14733 2.15986 2.16581 2.17934 2.18221 2.19395 2.20684 2.23069 2.28380 2.28904 2.32504 2.33738 2.33913 2.34559 2.36430 2.36684 2.37374 2.41101 2.43323 2.45802 2.46613 2.48039 2.48759 2.49739 2.50675 2.52516 2.52785 2.53787 2.54255 2.54679 2.56147 2.57728 2.57940 2.58581 2.59835 2.60372 2.60763 2.62196 2.62612 2.63331 2.64021 2.64531 2.66503 2.66585 2.68643 2.69052 2.71068 2.72164 2.72699 2.73273 2.76521 2.78056 2.78595 2.79411 2.80943 2.82640 2.83417 2.84736 2.86881 2.88172 2.89473 2.90583 2.92631 2.94673 2.95427 2.96359 3.01598 3.06842 3.07582 3.13112 3.16100 3.23715 3.35015 3.36068 3.36747 3.39179 3.48907 3.51027 3.61789 3.71482 3.75664 3.77791 3.78808 3.80005 3.80527 3.80993 3.82233 3.82574 3.82817 3.84145 3.84603 3.88335 3.96089 3.97544 4.12500 4.13858 4.14721 4.25571 4.29951 4.30551 4.88032 4.91835 5.09710 5.27352 5.77165 7.98894 17.34878 17.51270 17.55619 23.81778 23.85990 23.88409 23.88858 23.88976 23.90117 23.92864 23.96982 23.97260 23.97488 35.55152 50.01538 189.16571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289403 -0.275545 0.359741 -0.610267 -0.387344 0.132943 0.098259 -0.334332 -0.631099 -0.601444 -0.361432 -0.201939 -0.620068 0.150861 0.165869 0.141705 0.183398 0.130525 0.154355 0.124146 0.160567 0.138599 0.133370 0.145719 0.143145 0.140431 0.131102 0.168657 0.204101 0.144031 0.168427 0.131075 0.140523 0.142518 -0.00000 -7.05362178e-01 5.59463223e-01 3.31884101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7929 1.4220 0.0844 2.2899 -82.5720 -93.7447 -91.9604 0.6053 -0.9585 1.0877 6.8537 -4.3190 -2.5347 0.6053 -0.9585 1.0877 7.5460 0.7770 4.0768 -8.0387 0.7277 -3.9823 0.8597 -2.5296 -0.6023 -0.5379 -3719.4509 -1837.1850 -365.6441 9.9319 -13.5156 6.6805 13.5359 2.9160 1.0329 -937.4520 -672.1844 -357.3538 2.1544 -1.5781 -1.4185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -922.1205647 8.624E-9 8.045E-6 4.1594288,-2.2079316,-1.9514972,2.6726211,0.8669667,-0.6254186 C01 [X(C10H21N1O1S1)] 0.8391572 -0.3277069 0.0077338 0.000005444 0.000025525 0.000011742 -0.000004956 0.000012866 0.000002328 0.000026415 0.000013233 0.000008467 -0.000003201 -0.000003159 -0.000016777 -0.000005637 -0.000001268 0.000014365 0.000000358 -0.000002281 0.000009886 0.000000924 0.000004423 -0.000012469 -0.000021879 -0.000040769 -0.000019006 0.000005733 -0.000006898 -0.000002724 0.000002879 0.000006977 0.000002905 0.000004889 0.000002006 -0.000015372 -0.000004005 -0.000004793 0.000023625 -0.000001485 -0.000002360 -0.000002128 -0.000000751 -0.000000456 0.000002802 0.000000205 0.000002072 0.000003327 -0.000000882 -0.000002239 -0.000005091 -0.000000037 -0.000001783 -0.000005268 0.000000067 0.000000241 -0.000004997 0.000001432 0.000001166 -0.000003636 -0.000001327 0.000000509 0.000003641 -0.000000401 -0.000001096 0.000003795 -0.000000419 0.000002693 -0.000000176 -0.000002563 0.000001299 -0.000000437 -0.000000226 0.000001730 -0.000003812 -0.000001501 -0.000002210 0.000001751 0.000000176 -0.000002307 -0.000001073 -0.000002276 -0.000000838 -0.000001025 0.000001409 0.000000222 0.000000554 0.000001958 0.000000585 0.000003993 -0.000000599 0.000001932 -0.000002816 -0.000003080 -0.000003149 -0.000000489 0.000001838 0.000000247 0.000002572 0.000001037 0.000000353 -0.000000477 0.000000462 -0.000002474 0.000002021 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,-1.2088,-.8327;-1.0348,1.2336,.246;1.0449,.3398,-.0002;1.9267,-.7417,-.4395;1.6656,1.5329,.5885;2.2471,-1.7535,.6663;1.9558,2.6225,-.4483;-.3115,.319,-.1083;3.1908,-2.8539,.1764;2.6237,3.8471,.1812;-2.7877,-.7779,-.6882;-3.3613,-.9685,.7153;-4.8464,-.5949,.7697;2.8495,-.2821,-.8083;1.4803,-1.2493,-1.298;2.5908,1.216,1.0797;.9985,1.9221,1.3593;2.6926,-1.2259,1.5168;1.3085,-2.189,1.0209;2.5947,2.2097,-1.2375;1.0099,2.9056,-.9184;2.7474,-3.4111,-.6547;4.1416,-2.4373,-.1719;3.4132,-3.5677,.9733;2.8216,4.6185,-.5671;1.9859,4.2884,.9532;3.5786,3.5841,.6484;-3.2858,-1.4279,-1.4129;-2.8975,.2561,-1.0175;-3.2226,-2.0092,1.026;-2.7954,-.3434,1.4099;-5.4384,-1.2094,.0834;-5.2497,-.7369,1.776;-4.997,.4535,.495; Gaussian 16 GINC-DUBNIO APULGAR Optimization vernolate CONF19 gas EM64L-G16RevC.01 96 C1[X(C10H21NOS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,-1.2088,-.8327;-1.0348,1.2336,.246;1.0449,.3398,-.0002;1.9267,-.7417,-.4395;1.6656,1.5329,.5885;2.2471,-1.7535,.6663;1.9558,2.6225,-.4483;-.3115,.319,-.1083;3.1908,-2.8539,.1764;2.6237,3.8471,.1812;-2.7877,-.7779,-.6882;-3.3613,-.9685,.7153;-4.8464,-.5949,.7697;2.8495,-.2821,-.8083;1.4803,-1.2493,-1.298;2.5908,1.216,1.0797;.9985,1.9221,1.3593;2.6926,-1.2259,1.5168;1.3085,-2.189,1.0209;2.5947,2.2097,-1.2375;1.0099,2.9056,-.9184;2.7474,-3.4111,-.6547;4.1416,-2.4373,-.1719;3.4132,-3.5677,.9733;2.8216,4.6185,-.5671;1.9859,4.2884,.9532;3.5786,3.5841,.6484;-3.2858,-1.4279,-1.4129;-2.8975,.2561,-1.0175;-3.2226,-2.0092,1.026;-2.7954,-.3434,1.4099;-5.4384,-1.2094,.0834;-5.2497,-.7369,1.776;-4.997,.4535,.495; Optimization vernolate CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/vernolate/gas/CONF19/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 8 4 5 8 6 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 13 30 31 32 33 34 1.8299 1.834 1.2186 1.463 1.4682 1.3608 1.5328 1.0949 1.0926 1.5317 1.0944 1.0911 1.5302 1.0955 1.0938 1.5304 1.0961 1.0936 1.0944 1.0949 1.0927 1.0928 1.0943 1.0951 1.5281 1.0935 1.0908 1.5324 1.0949 1.0925 1.095 1.0933 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 12 12 28 11 11 11 13 13 30 12 12 12 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 98.2181 117.7962 124.4483 117.7539 113.4092 107.3883 109.4586 110.1166 110.2153 105.949 112.7528 107.5835 108.3347 110.4628 109.8958 107.6433 111.8765 109.0971 108.5035 110.1243 110.2844 106.8065 111.9274 109.2655 108.1353 110.0682 110.313 106.9861 120.9873 115.1601 123.8523 111.0626 111.3295 111.2081 107.6944 107.6845 107.6862 111.235 111.0111 111.3374 107.693 107.6855 107.7043 113.9964 104.4412 107.2453 111.3252 110.9628 108.5127 111.4681 109.3706 108.5565 110.1438 109.8706 107.3267 111.397 111.0096 110.9789 107.7288 107.8172 107.7463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 12 28 29 6 14 15 6 14 15 7 16 17 7 16 17 1 2 1 2 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 -2.2301 177.5727 -78.895 159.3902 44.3504 88.1304 -33.7604 -148.3441 -92.3352 145.7741 31.1903 91.9655 -30.0795 -146.1812 -87.6006 150.3544 34.2526 1.1724 -179.0312 -179.2931 0.5034 -178.9644 -56.8667 59.1434 -58.608 63.4898 179.4999 57.9253 -179.9769 -63.9669 -179.038 -56.8607 59.2512 -58.6307 63.5466 179.6585 59.9948 -177.8279 -61.716 -60.1954 59.8067 179.8964 178.2971 -61.7009 58.3889 60.6688 -179.3292 -59.2395 -179.7517 -59.8492 60.1359 58.531 178.4335 -61.5813 -59.3008 60.6016 -179.4132 -179.9003 -57.8598 58.9496 -62.0717 59.9688 176.7782 58.8976 -179.0619 -62.2525 59.7656 179.8207 -60.3807 -61.8273 58.2278 178.0264 -179.8536 -59.7985 60.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00221 0.00235 0.00267 0.00288 0.00305 0.00331 0.00390 0.00584 0.00830 0.01434 0.01873 0.03537 0.03594 0.03699 0.03885 0.03890 0.03901 0.04228 0.04293 0.04422 0.04539 0.04550 0.04554 0.04579 0.04585 0.04597 0.04817 0.04923 0.05053 0.06714 0.06959 0.06973 0.07047 0.08335 0.08528 0.09079 0.10293 0.10503 0.10590 0.12104 0.12130 0.12141 0.13196 0.13418 0.13491 0.13650 0.13680 0.13709 0.13815 0.15993 0.16009 0.16036 0.17337 0.17701 0.17878 0.18364 0.19840 0.21953 0.22972 0.23432 0.23908 0.26061 0.27468 0.27581 0.28274 0.29598 0.30053 0.30195 0.32172 0.32417 0.32477 0.32539 0.32658 0.32840 0.32898 0.32906 0.33012 0.33115 0.33119 0.33165 0.33237 0.33354 0.33571 0.33601 0.33815 0.34034 0.34094 0.34128 0.34195 0.34939 0.35656 0.40064 0.45396 0.48892 0.78754 Angle between quadratic step and forces= 67.03 degrees. 1 2 0.00039268 0.00000010 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.45792 3.46583 2.30282 2.76466 2.77442 2.57154 2.89653 2.06912 2.06477 2.89457 2.06813 2.06190 2.89172 2.07023 2.06692 2.89201 2.07126 2.06659 2.06820 2.06911 2.06482 2.06511 2.06794 2.06938 2.88762 2.06640 2.06122 2.89588 2.06905 2.06443 2.06924 2.06606 2.06766 1.71423 2.05593 2.17203 2.05519 1.97936 1.87428 1.91041 1.92190 1.92362 1.84916 1.96791 1.87769 1.89080 1.92794 1.91804 1.87873 1.95261 1.90410 1.89374 1.92203 1.92483 1.86413 1.95350 1.90704 1.88732 1.92105 1.92533 1.86726 2.11163 2.00992 2.16163 1.93841 1.94307 1.94095 1.87962 1.87945 1.87948 1.94142 1.93751 1.94320 1.87960 1.87947 1.87980 1.98961 1.82284 1.87178 1.94299 1.93667 1.89390 1.94548 1.90888 1.89467 1.92237 1.91760 1.87320 1.94424 1.93748 1.93695 1.88022 1.88177 1.88053 -0.03892 3.09923 -1.37698 2.78188 0.77406 1.53816 -0.58923 -2.58909 -1.61155 2.54424 0.54437 1.60510 -0.52499 -2.55134 -1.52892 2.62418 0.59782 0.02046 -3.12468 -3.12925 0.00879 -3.12352 -0.99251 1.03225 -1.02290 1.10811 3.13286 1.01099 -3.14119 -1.11643 -3.12480 -0.99241 1.03413 -1.02330 1.10910 3.13563 1.04711 -3.10368 -1.07715 -1.05061 1.04382 3.13979 3.11187 -1.07688 1.01908 1.05887 -3.12988 -1.03392 -3.13726 -1.04457 1.04957 1.02156 3.11425 -1.07480 -1.03500 1.05770 -3.13135 -3.13985 -1.00984 1.02886 -1.08336 1.04665 3.08536 1.02796 -3.12522 -1.08651 1.04311 3.13846 -1.05384 -1.07909 1.01627 3.10715 -3.13904 -1.04368 1.04720 -0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00003 0.00003 0.00002 -0.00002 0.00007 0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00004 -0.00004 -0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00054 -0.00055 -0.00059 0.00009 0.00014 0.00010 0.00006 0.00011 0.00007 -0.00004 -0.00000 -0.00006 -0.00001 0.00003 -0.00003 -0.00006 -0.00003 -0.00010 -0.00006 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00005 0.00008 0.00007 0.00007 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00021 0.00018 0.00020 0.00023 0.00020 0.00021 0.00026 0.00023 0.00024 0.00013 0.00013 0.00013 0.00016 0.00017 0.00017 0.00013 0.00014 0.00014 -0.00021 -0.00003 0.00003 0.00002 -0.00002 0.00007 0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00004 -0.00004 -0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00054 -0.00055 -0.00059 0.00009 0.00014 0.00010 0.00006 0.00011 0.00007 -0.00004 -0.00000 -0.00006 -0.00001 0.00003 -0.00003 -0.00006 -0.00003 -0.00010 -0.00006 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00005 0.00008 0.00007 0.00007 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00021 0.00018 0.00020 0.00023 0.00020 0.00021 0.00026 0.00023 0.00024 0.00013 0.00013 0.00013 0.00016 0.00017 0.00017 0.00013 0.00014 0.00014 3.45771 3.46580 2.30285 2.76467 2.77440 2.57161 2.89656 2.06912 2.06475 2.89460 2.06812 2.06188 2.89173 2.07022 2.06691 2.89202 2.07125 2.06658 2.06820 2.06910 2.06481 2.06510 2.06794 2.06937 2.88768 2.06639 2.06122 2.89587 2.06904 2.06443 2.06923 2.06606 2.06765 1.71429 2.05597 2.17199 2.05519 1.97935 1.87428 1.91042 1.92187 1.92363 1.84919 1.96788 1.87767 1.89079 1.92793 1.91804 1.87879 1.95261 1.90408 1.89373 1.92204 1.92483 1.86415 1.95350 1.90703 1.88729 1.92106 1.92534 1.86729 2.11166 2.00995 2.16158 1.93839 1.94305 1.94095 1.87963 1.87946 1.87949 1.94141 1.93749 1.94319 1.87961 1.87948 1.87981 1.98962 1.82286 1.87176 1.94298 1.93665 1.89394 1.94544 1.90887 1.89467 1.92237 1.91764 1.87321 1.94423 1.93750 1.93695 1.88023 1.88177 1.88052 -0.03892 3.09927 -1.37752 2.78134 0.77347 1.53826 -0.58909 -2.58900 -1.61149 2.54434 0.54444 1.60507 -0.52499 -2.55140 -1.52893 2.62421 0.59779 0.02040 -3.12471 -3.12935 0.00873 -3.12354 -0.99253 1.03223 -1.02295 1.10805 3.13282 1.01097 -3.14121 -1.11645 -3.12480 -0.99240 1.03415 -1.02333 1.10906 3.13561 1.04714 -3.10366 -1.07711 -1.05056 1.04386 3.13983 3.11195 -1.07682 1.01915 1.05890 -3.12986 -1.03389 -3.13726 -1.04456 1.04957 1.02158 3.11427 -1.07478 -1.03503 1.05767 -3.13139 -3.13964 -1.00966 1.02906 -1.08313 1.04685 3.08557 1.02822 -3.12499 -1.08627 1.04323 3.13860 -1.05371 -1.07893 1.01644 3.10732 -3.13891 -1.04355 1.04733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001744 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.375836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 8 4 5 8 6 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 13 30 31 32 33 34 1.8299 1.834 1.2186 1.463 1.4682 1.3608 1.5328 1.0949 1.0926 1.5317 1.0944 1.0911 1.5302 1.0955 1.0938 1.5304 1.0961 1.0936 1.0944 1.0949 1.0927 1.0928 1.0943 1.0951 1.5281 1.0935 1.0908 1.5324 1.0949 1.0925 1.095 1.0933 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 12 12 28 11 11 11 13 13 30 12 12 12 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 98.2181 117.7962 124.4483 117.7539 113.4092 107.3883 109.4586 110.1166 110.2153 105.949 112.7528 107.5835 108.3347 110.4628 109.8958 107.6433 111.8765 109.0971 108.5035 110.1243 110.2844 106.8065 111.9274 109.2655 108.1353 110.0682 110.313 106.9861 120.9873 115.1601 123.8523 111.0626 111.3295 111.2081 107.6944 107.6845 107.6862 111.235 111.0111 111.3374 107.693 107.6855 107.7043 113.9964 104.4412 107.2453 111.3252 110.9628 108.5127 111.4681 109.3706 108.5565 110.1438 109.8706 107.3267 111.397 111.0096 110.9789 107.7288 107.8172 107.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 28 28 28 29 29 29 11 11 11 30 30 30 31 31 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 12 28 29 6 14 15 6 14 15 7 16 17 7 16 17 1 2 1 2 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 -2.2301 177.5727 -78.895 159.3902 44.3504 88.1304 -33.7604 -148.3441 -92.3352 145.7741 31.1903 91.9655 -30.0795 -146.1812 -87.6006 150.3544 34.2526 1.1724 -179.0312 -179.2931 0.5034 -178.9644 -56.8667 59.1434 -58.608 63.4898 179.4999 57.9253 -179.9769 -63.9669 -179.038 -56.8607 59.2512 -58.6307 63.5466 179.6585 59.9948 -177.8279 -61.716 -60.1954 59.8067 179.8964 178.2971 -61.7009 58.3889 60.6688 -179.3292 -59.2395 -179.7517 -59.8492 60.1359 58.531 178.4335 -61.5813 -59.3008 60.6016 -179.4132 -179.9003 -57.8598 58.9496 -62.0717 59.9688 176.7782 58.8976 -179.0619 -62.2525 59.7656 179.8207 -60.3807 -61.8273 58.2278 178.0264 -179.8536 -59.7985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 650 433 56 56 954.2038770493 34 34 34 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 -0.0309424443 0.000000 2.670097 0.000000 2.705077 2.276894 0.000000 3.000372 3.625183 1.462994 0.000000 4.086668 2.738434 1.468159 2.509801 0.000000 3.627413 4.457567 2.504311 1.532776 3.338409 0.000000 4.860875 3.369674 2.498242 3.364305 1.531738 4.525086 0.000000 1.829854 1.218598 1.360800 2.498884 2.422393 3.382571 3.249936 0.000000 4.623735 5.879464 3.851791 2.537501 4.662704 1.530231 5.648575 4.734443 0.000000 6.308791 4.496577 3.850553 4.682754 2.537532 5.634168 1.530387 4.598515 6.724974 0.000000 1.834037 2.826969 4.051104 4.721124 5.177111 5.304316 5.841385 2.769745 6.387503 7.171523 0.000000 2.824556 3.237582 4.651594 5.417333 5.616288 5.663209 6.520762 3.411318 6.839202 7.700328 1.528061 0.000000 4.201912 4.259853 6.014457 6.881810 6.853263 7.188257 7.622708 4.708704 8.369750 8.710946 2.529293 1.532432 0.000000 3.970196 4.300754 2.072839 1.094933 2.578183 2.168574 3.060164 3.292942 2.775007 4.252063 5.660314 6.431673 7.862321 0.000000 2.534598 3.856698 2.097427 1.092629 3.366630 2.168101 3.992353 2.661895 2.770267 5.428529 4.337065 5.250967 6.688147 1.746479 0.000000 4.744436 3.720261 2.079425 2.565544 1.094406 3.017831 2.171645 3.261798 4.211974 2.780415 6.002527 6.350763 7.660825 2.424027 3.600657 0.000000 4.317976 2.418194 2.086584 3.345593 1.091109 3.943225 2.162003 2.537606 5.386619 2.781136 5.081120 5.270449 6.391077 3.603180 4.165431 1.764112 0.000000 4.385939 4.643007 2.732724 2.155997 3.086686 1.095519 4.383396 3.748657 2.166869 5.246272 5.924278 6.112142 7.602237 2.514243 3.064820 2.482820 3.578349 0.000000 3.126673 4.219660 2.739904 2.147053 3.763977 1.093765 5.072272 3.192141 2.167583 6.234531 4.657376 4.836271 6.362979 3.058973 2.507927 3.638993 4.136626 1.757670 0.000000 4.985052 4.040617 2.725710 3.129500 2.157650 4.410501 1.096062 3.646329 5.291024 2.166702 6.180498 7.027648 8.201541 2.541272 3.634631 2.521269 3.061644 4.404408 5.109155 0.000000 4.584722 2.886561 2.725381 3.791128 2.141249 5.074386 1.093590 3.015416 6.255178 2.167951 5.295635 6.065052 7.028520 3.682057 4.198667 3.057192 2.480984 5.082415 5.459423 1.760010 0.000000 4.359655 6.057168 4.170914 2.801006 5.211493 2.177887 6.088785 4.854853 1.094447 7.307228 6.129643 6.720045 8.223555 3.134484 2.587017 4.944028 5.963031 3.081174 2.524230 5.653018 6.556629 0.000000 5.337945 6.359590 4.163102 2.802200 4.740402 2.181587 5.518606 5.237481 1.094924 6.474717 7.143895 7.696541 9.223094 2.592178 3.124364 4.161523 5.588152 2.533481 3.083953 5.012274 6.237877 1.767801 0.000000 5.329013 6.585241 4.671728 3.491686 5.405395 2.178352 6.516320 5.490873 1.092653 7.498594 6.999629 7.260549 8.780706 3.779806 3.777491 4.855039 6.009737 2.509676 2.516503 6.239823 7.159434 1.765855 1.766260 0.000000 6.979708 5.195216 4.667481 5.435884 3.491748 6.515667 2.178944 5.339660 7.518403 1.092809 7.784653 8.431288 9.368294 4.906573 6.063386 3.787073 3.782214 6.206117 7.152164 2.510607 2.517854 8.030434 7.189069 8.350798 0.000000 6.510774 4.353950 4.169668 5.219713 2.797895 6.054367 2.177276 4.707524 7.284804 1.094308 7.151932 7.502277 8.400079 4.973738 5.999178 3.133903 2.596040 5.587890 6.513112 3.080713 2.523451 7.902411 7.151772 7.984692 1.765964 0.000000 6.799202 5.193259 4.167238 4.756563 2.805395 5.501202 2.181932 5.134761 6.466945 1.095069 7.832236 8.300116 9.405286 4.195319 5.617223 2.601796 3.150302 4.967370 6.214567 2.532497 3.084376 7.163932 6.103028 7.161025 1.766494 1.767917 0.000000 2.357902 3.860362 4.886195 5.346786 6.106435 5.919600 6.694059 3.687857 6.819493 8.080164 1.093490 2.178529 2.809560 6.270605 4.770796 6.909269 6.104291 6.660730 5.254517 6.916873 6.121833 6.395874 7.597651 7.426232 8.635643 8.128087 8.745777 0.000000 2.395740 2.453944 4.072403 4.960132 5.003210 5.774163 5.429460 2.741966 6.940148 6.694532 1.090753 2.171935 2.777887 5.776008 4.637928 5.953325 4.858380 6.314199 5.274885 5.833514 4.722081 6.741322 7.584090 7.642644 7.207083 6.632638 7.469355 1.772817 0.000000 2.997842 3.988818 4.978170 5.501808 6.052513 5.487465 7.102262 3.896406 6.524374 8.318009 2.154901 1.094895 2.168587 6.574100 5.300542 6.648385 5.777866 5.987047 4.534676 7.534180 6.771293 6.358581 7.473255 6.816592 9.110250 8.172761 8.813834 2.508047 3.068101 0.000000 2.993762 2.634663 4.147607 5.086972 4.908765 5.288453 5.901140 2.985551 6.607483 6.959648 2.142642 1.092452 2.163295 6.065433 5.141482 5.617132 4.419121 5.559560 4.516571 6.525360 5.518843 6.663045 7.416731 7.009507 7.751100 6.672585 7.525470 3.063491 2.502466 1.762016 0.000000 4.521272 5.038467 6.666277 7.398422 7.631650 7.726717 8.345059 5.353300 8.784999 9.517078 2.794183 2.184429 1.094994 8.387175 7.055355 8.446493 7.270978 8.256414 6.881779 8.829805 7.714742 8.508810 9.661704 9.203494 10.129869 9.279140 10.227515 2.630700 3.132973 2.537288 3.081368 0.000000 4.999548 4.897932 6.628417 7.510641 7.374580 7.646360 8.255486 5.389966 8.847769 9.249201 3.483561 2.178312 1.093313 8.513728 7.416534 8.110063 6.803267 7.961634 6.759360 8.904993 7.727294 8.775751 9.740738 9.148988 9.965783 8.847929 9.893524 3.808359 3.784516 2.508035 2.512500 1.767329 0.000000 4.518291 4.045925 6.063142 7.087951 6.750096 7.574712 7.344087 4.726068 8.836299 8.348038 2.792350 2.178564 1.094157 7.987949 6.933214 7.648377 6.232907 7.936892 6.856973 7.982446 6.640282 8.731124 9.608030 9.334317 8.922169 7.979801 9.130393 3.179349 2.595088 3.081402 2.513748 1.769006 1.766849 0.000000 C10H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3326,.8593,-.8344;.649,-1.5143,.1795;-1.0781,-.0416,-.0013;-1.6076,1.2643,-.3944;-2.0157,-1.0172,.5685;-1.6031,2.291,.7437;-2.6258,-1.9408,-.4903;.2229,-.4171,-.1361;-2.1867,3.6347,.3017;-3.6173,-2.9338,.1205;2.9054,-.079,-.737;3.5259,-.1088,.6591;4.8358,-.9039,.6738;-2.629,1.1078,-.7564;-1.0415,1.6446,-1.2481;-2.8009,-.4577,1.0864;-1.4838,-1.6088,1.3153;-2.1743,1.8916,1.5889;-.5738,2.4202,1.0905;-3.124,-1.3343,-1.2554;-1.8107,-2.4748,-.9866;-1.6086,4.0624,-.5233;-3.2219,3.5269,-.0381;-2.1799,4.3574,1.1213;-4.0421,-3.5895,-.6436;-3.1287,-3.5667,.8677;-4.4469,-2.4163,.6135;3.5643,.4179,-1.4545;2.7022,-1.0889,-1.0954;3.7033,.9166,.9996;2.8092,-.5611,1.3484;5.5744,-.4697,-.008;5.2747,-.9178,1.6751;4.6678,-1.9412,.3689; 0.7589544 0.3819562 0.2763795 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= 420 RedAO= T EigKep= 8.37D-06 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 432 432 432 432 432 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -922.120564672322 -922.120564672 1 9.190830615464e+02 -4.072943344188e+03 1.277566783364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605641705 LenY= 6605453775 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10525 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3949099474. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.31D+02 3.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 4.17D+01 1.16D+00. 102 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.79D-01 6.14D-02. 102 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.35D-03 2.49D-03. 102 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.10D-06 1.19D-04. 72 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.07D-09 3.21D-06. 11 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.00D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 2.04D-14 1.00D-09 XBig12= 1.93D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.52D-15 Solved reduced A of dimension 596 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.232 -2.148 156.971 -2.905 -4.900 124.486 233.851 -4.720 223.194 -6.355 -13.758 190.856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32941.199S 2022-11-16T07:43:57.000 -88.84753 -19.09632 -14.34892 -10.29163 -10.21579 -10.20765 -10.19560 -10.17655 -10.17153 -10.16894 -10.16513 -10.16474 -10.15790 -7.93420 -5.89783 -5.89400 -5.88857 -1.05144 -0.94765 -0.81064 -0.80033 -0.78367 -0.74740 -0.70656 -0.69740 -0.65044 -0.61393 -0.60791 -0.58704 -0.54375 -0.50545 -0.49184 -0.47303 -0.46407 -0.45794 -0.45158 -0.43032 -0.42558 -0.42013 -0.40568 -0.40116 -0.39601 -0.39007 -0.38101 -0.37926 -0.36277 -0.35960 -0.35497 -0.34919 -0.34703 -0.34016 -0.33364 -0.32504 -0.26364 -0.25476 -0.23899 -0.00310 0.00232 0.00922 0.01329 0.01753 0.02246 0.02716 0.03122 0.03604 0.03970 0.04001 0.05006 0.05298 0.05660 0.06216 0.06479 0.06869 0.06987 0.07490 0.07718 0.08380 0.08544 0.09019 0.09342 0.09577 0.09879 0.10584 0.11439 0.11909 0.12148 0.12531 0.13083 0.13726 0.14193 0.14294 0.14425 0.15157 0.15593 0.15756 0.16414 0.16999 0.17145 0.17760 0.18029 0.18482 0.18661 0.18759 0.19338 0.19714 0.20390 0.20753 0.21417 0.21778 0.21856 0.22670 0.22925 0.23215 0.23303 0.23942 0.24083 0.24344 0.24616 0.25235 0.25617 0.25979 0.26331 0.26994 0.27578 0.27879 0.28236 0.28561 0.29468 0.30495 0.31445 0.31740 0.32260 0.33049 0.34093 0.34420 0.34997 0.35775 0.36559 0.37367 0.38408 0.39005 0.39580 0.40390 0.40591 0.41947 0.42457 0.43156 0.44002 0.44522 0.45672 0.46117 0.47333 0.48873 0.49724 0.49920 0.51442 0.51947 0.52554 0.53033 0.54279 0.56801 0.57387 0.57988 0.59240 0.59964 0.60240 0.61723 0.62436 0.62879 0.63556 0.63909 0.65031 0.65363 0.66255 0.66568 0.66785 0.67343 0.67762 0.68071 0.68844 0.69021 0.69426 0.70250 0.71234 0.72214 0.72894 0.73382 0.73864 0.74644 0.74685 0.75846 0.76255 0.76771 0.77287 0.79305 0.80220 0.82691 0.85215 0.85923 0.87786 0.88757 0.89970 0.91376 0.93087 0.93709 0.94740 0.96103 0.97168 0.97817 0.99325 1.00224 1.00812 1.02971 1.05152 1.07152 1.09138 1.10947 1.13270 1.16165 1.18811 1.20715 1.22581 1.23014 1.23978 1.25976 1.27222 1.27635 1.29076 1.29995 1.32962 1.34326 1.37085 1.39493 1.41860 1.43841 1.44497 1.45462 1.46515 1.46817 1.47633 1.49779 1.51567 1.53912 1.53982 1.54415 1.54936 1.55659 1.56071 1.56181 1.57159 1.58094 1.58216 1.59166 1.59215 1.59679 1.60583 1.61651 1.62000 1.62556 1.64824 1.67672 1.67908 1.68320 1.69640 1.69881 1.71002 1.71765 1.72489 1.72922 1.73753 1.75642 1.76101 1.76294 1.77047 1.77578 1.79868 1.80216 1.81953 1.83707 1.83986 1.85703 1.87041 1.90550 1.92693 1.93907 1.94810 1.95626 1.97378 2.00899 2.02116 2.03196 2.05180 2.07497 2.07880 2.10272 2.10973 2.12326 2.12500 2.14733 2.15986 2.16581 2.17934 2.18221 2.19395 2.20684 2.23069 2.28380 2.28904 2.32504 2.33738 2.33913 2.34559 2.36430 2.36684 2.37374 2.41101 2.43323 2.45802 2.46613 2.48039 2.48759 2.49739 2.50675 2.52516 2.52785 2.53787 2.54255 2.54679 2.56147 2.57728 2.57940 2.58581 2.59835 2.60372 2.60763 2.62196 2.62612 2.63331 2.64021 2.64531 2.66503 2.66585 2.68643 2.69052 2.71068 2.72164 2.72699 2.73273 2.76521 2.78057 2.78595 2.79411 2.80943 2.82640 2.83417 2.84736 2.86881 2.88172 2.89473 2.90583 2.92631 2.94673 2.95427 2.96359 3.01598 3.06842 3.07582 3.13112 3.16100 3.23715 3.35015 3.36068 3.36747 3.39179 3.48907 3.51027 3.61789 3.71482 3.75664 3.77791 3.78808 3.80005 3.80527 3.80993 3.82233 3.82574 3.82817 3.84145 3.84603 3.88335 3.96089 3.97544 4.12500 4.13858 4.14721 4.25571 4.29951 4.30551 4.88032 4.91835 5.09710 5.27352 5.77165 7.98894 17.34878 17.51270 17.55619 23.81778 23.85990 23.88409 23.88858 23.88976 23.90117 23.92864 23.96982 23.97260 23.97488 35.55152 50.01538 189.16571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289402 -0.275545 0.359742 -0.610267 -0.387344 0.132943 0.098259 -0.334332 -0.631099 -0.601444 -0.361431 -0.201938 -0.620068 0.150861 0.165869 0.141705 0.183398 0.130525 0.154355 0.124146 0.160567 0.138599 0.133370 0.145719 0.143145 0.140431 0.131102 0.168657 0.204101 0.144031 0.168427 0.131075 0.140523 0.142518 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.289402 -0.275545 0.359742 -0.293537 -0.062241 0.417824 0.382972 -0.334332 -0.213411 -0.186766 0.011326 0.110519 -0.205952 0.00000 -7.05362760e-01 5.59462421e-01 3.31883282e-02 1.88231715e+02 -2.14793439e+00 1.56971482e+02 -2.90534604e+00 -4.90047678e+00 1.24486001e+02 -4.2949 -2.0541 0.0014 0.0016 0.0021 2.1093 29.4492 42.8586 52.7378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4453 42.8567 52.7366 62.4562 79.5579 88.3182 96.7350 104.2556 115.9931 216.9513 235.7412 242.9777 245.9037 248.8101 256.3211 275.6967 296.1071 325.8267 364.8935 397.7485 428.7656 496.2656 562.3361 665.6557 718.4602 725.1372 746.1150 760.4415 764.5823 866.1571 878.7752 888.2624 901.1544 905.4346 906.5172 960.9746 1035.7648 1039.4279 1041.5489 1095.8418 1113.8724 1118.9155 1124.1398 1127.1788 1146.6907 1235.2785 1248.1970 1258.5680 1281.5793 1303.7630 1330.8100 1332.7014 1336.3861 1338.3404 1346.8813 1376.3505 1407.6901 1413.0237 1413.8579 1417.1150 1419.1242 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/vernolat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction vernolate CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 650 433 56 56 954.2038770493 34 34 34 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 -0.0309424443 0.000000 2.670097 0.000000 2.705077 2.276894 0.000000 3.000372 3.625183 1.462994 0.000000 4.086668 2.738434 1.468159 2.509801 0.000000 3.627413 4.457567 2.504311 1.532776 3.338409 0.000000 4.860875 3.369674 2.498242 3.364305 1.531738 4.525086 0.000000 1.829854 1.218598 1.360800 2.498884 2.422393 3.382571 3.249936 0.000000 4.623735 5.879464 3.851791 2.537501 4.662704 1.530231 5.648575 4.734443 0.000000 6.308791 4.496577 3.850553 4.682754 2.537532 5.634168 1.530387 4.598515 6.724974 0.000000 1.834037 2.826969 4.051104 4.721124 5.177111 5.304316 5.841385 2.769745 6.387503 7.171523 0.000000 2.824556 3.237582 4.651594 5.417333 5.616288 5.663209 6.520762 3.411318 6.839202 7.700328 1.528061 0.000000 4.201912 4.259853 6.014457 6.881810 6.853263 7.188257 7.622708 4.708704 8.369750 8.710946 2.529293 1.532432 0.000000 3.970196 4.300754 2.072839 1.094933 2.578183 2.168574 3.060164 3.292942 2.775007 4.252063 5.660314 6.431673 7.862321 0.000000 2.534598 3.856698 2.097427 1.092629 3.366630 2.168101 3.992353 2.661895 2.770267 5.428529 4.337065 5.250967 6.688147 1.746479 0.000000 4.744436 3.720261 2.079425 2.565544 1.094406 3.017831 2.171645 3.261798 4.211974 2.780415 6.002527 6.350763 7.660825 2.424027 3.600657 0.000000 4.317976 2.418194 2.086584 3.345593 1.091109 3.943225 2.162003 2.537606 5.386619 2.781136 5.081120 5.270449 6.391077 3.603180 4.165431 1.764112 0.000000 4.385939 4.643007 2.732724 2.155997 3.086686 1.095519 4.383396 3.748657 2.166869 5.246272 5.924278 6.112142 7.602237 2.514243 3.064820 2.482820 3.578349 0.000000 3.126673 4.219660 2.739904 2.147053 3.763977 1.093765 5.072272 3.192141 2.167583 6.234531 4.657376 4.836271 6.362979 3.058973 2.507927 3.638993 4.136626 1.757670 0.000000 4.985052 4.040617 2.725710 3.129500 2.157650 4.410501 1.096062 3.646329 5.291024 2.166702 6.180498 7.027648 8.201541 2.541272 3.634631 2.521269 3.061644 4.404408 5.109155 0.000000 4.584722 2.886561 2.725381 3.791128 2.141249 5.074386 1.093590 3.015416 6.255178 2.167951 5.295635 6.065052 7.028520 3.682057 4.198667 3.057192 2.480984 5.082415 5.459423 1.760010 0.000000 4.359655 6.057168 4.170914 2.801006 5.211493 2.177887 6.088785 4.854853 1.094447 7.307228 6.129643 6.720045 8.223555 3.134484 2.587017 4.944028 5.963031 3.081174 2.524230 5.653018 6.556629 0.000000 5.337945 6.359590 4.163102 2.802200 4.740402 2.181587 5.518606 5.237481 1.094924 6.474717 7.143895 7.696541 9.223094 2.592178 3.124364 4.161523 5.588152 2.533481 3.083953 5.012274 6.237877 1.767801 0.000000 5.329013 6.585241 4.671728 3.491686 5.405395 2.178352 6.516320 5.490873 1.092653 7.498594 6.999629 7.260549 8.780706 3.779806 3.777491 4.855039 6.009737 2.509676 2.516503 6.239823 7.159434 1.765855 1.766260 0.000000 6.979708 5.195216 4.667481 5.435884 3.491748 6.515667 2.178944 5.339660 7.518403 1.092809 7.784653 8.431288 9.368294 4.906573 6.063386 3.787073 3.782214 6.206117 7.152164 2.510607 2.517854 8.030434 7.189069 8.350798 0.000000 6.510774 4.353950 4.169668 5.219713 2.797895 6.054367 2.177276 4.707524 7.284804 1.094308 7.151932 7.502277 8.400079 4.973738 5.999178 3.133903 2.596040 5.587890 6.513112 3.080713 2.523451 7.902411 7.151772 7.984692 1.765964 0.000000 6.799202 5.193259 4.167238 4.756563 2.805395 5.501202 2.181932 5.134761 6.466945 1.095069 7.832236 8.300116 9.405286 4.195319 5.617223 2.601796 3.150302 4.967370 6.214567 2.532497 3.084376 7.163932 6.103028 7.161025 1.766494 1.767917 0.000000 2.357902 3.860362 4.886195 5.346786 6.106435 5.919600 6.694059 3.687857 6.819493 8.080164 1.093490 2.178529 2.809560 6.270605 4.770796 6.909269 6.104291 6.660730 5.254517 6.916873 6.121833 6.395874 7.597651 7.426232 8.635643 8.128087 8.745777 0.000000 2.395740 2.453944 4.072403 4.960132 5.003210 5.774163 5.429460 2.741966 6.940148 6.694532 1.090753 2.171935 2.777887 5.776008 4.637928 5.953325 4.858380 6.314199 5.274885 5.833514 4.722081 6.741322 7.584090 7.642644 7.207083 6.632638 7.469355 1.772817 0.000000 2.997842 3.988818 4.978170 5.501808 6.052513 5.487465 7.102262 3.896406 6.524374 8.318009 2.154901 1.094895 2.168587 6.574100 5.300542 6.648385 5.777866 5.987047 4.534676 7.534180 6.771293 6.358581 7.473255 6.816592 9.110250 8.172761 8.813834 2.508047 3.068101 0.000000 2.993762 2.634663 4.147607 5.086972 4.908765 5.288453 5.901140 2.985551 6.607483 6.959648 2.142642 1.092452 2.163295 6.065433 5.141482 5.617132 4.419121 5.559560 4.516571 6.525360 5.518843 6.663045 7.416731 7.009507 7.751100 6.672585 7.525470 3.063491 2.502466 1.762016 0.000000 4.521272 5.038467 6.666277 7.398422 7.631650 7.726717 8.345059 5.353300 8.784999 9.517078 2.794183 2.184429 1.094994 8.387175 7.055355 8.446493 7.270978 8.256414 6.881779 8.829805 7.714742 8.508810 9.661704 9.203494 10.129869 9.279140 10.227515 2.630700 3.132973 2.537288 3.081368 0.000000 4.999548 4.897932 6.628417 7.510641 7.374580 7.646360 8.255486 5.389966 8.847769 9.249201 3.483561 2.178312 1.093313 8.513728 7.416534 8.110063 6.803267 7.961634 6.759360 8.904993 7.727294 8.775751 9.740738 9.148988 9.965783 8.847929 9.893524 3.808359 3.784516 2.508035 2.512500 1.767329 0.000000 4.518291 4.045925 6.063142 7.087951 6.750096 7.574712 7.344087 4.726068 8.836299 8.348038 2.792350 2.178564 1.094157 7.987949 6.933214 7.648377 6.232907 7.936892 6.856973 7.982446 6.640282 8.731124 9.608030 9.334317 8.922169 7.979801 9.130393 3.179349 2.595088 3.081402 2.513748 1.769006 1.766849 0.000000 C10H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3326,.8593,-.8344;.649,-1.5143,.1795;-1.0781,-.0416,-.0013;-1.6076,1.2643,-.3944;-2.0157,-1.0172,.5685;-1.6031,2.291,.7437;-2.6258,-1.9408,-.4903;.2229,-.4171,-.1361;-2.1867,3.6347,.3017;-3.6173,-2.9338,.1205;2.9054,-.079,-.737;3.5259,-.1088,.6591;4.8358,-.9039,.6738;-2.629,1.1078,-.7564;-1.0415,1.6446,-1.2481;-2.8009,-.4577,1.0864;-1.4838,-1.6088,1.3153;-2.1743,1.8916,1.5889;-.5738,2.4202,1.0905;-3.124,-1.3343,-1.2554;-1.8107,-2.4748,-.9866;-1.6086,4.0624,-.5233;-3.2219,3.5269,-.0381;-2.1799,4.3574,1.1213;-4.0421,-3.5895,-.6436;-3.1287,-3.5667,.8677;-4.4469,-2.4163,.6135;3.5643,.4179,-1.4545;2.7022,-1.0889,-1.0954;3.7033,.9166,.9996;2.8092,-.5611,1.3484;5.5744,-.4697,-.008;5.2747,-.9178,1.6751;4.6678,-1.9412,.3689; 0.7589544 0.3819562 0.2763795 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= 420 RedAO= T EigKep= 8.37D-06 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 432 432 432 432 432 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -922.120564672317 -922.120564672 1 9.190830646924e+02 -4.072943340794e+03 1.277566776824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605641705 LenY= 6605453775 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. PT339.200S 2022-11-16T07:44:19.000 -88.84753 -19.09633 -14.34892 -10.29163 -10.21579 -10.20765 -10.19560 -10.17655 -10.17153 -10.16894 -10.16513 -10.16474 -10.15790 -7.93420 -5.89783 -5.89400 -5.88857 -1.05144 -0.94765 -0.81064 -0.80033 -0.78367 -0.74740 -0.70656 -0.69740 -0.65044 -0.61393 -0.60791 -0.58704 -0.54375 -0.50545 -0.49184 -0.47303 -0.46407 -0.45794 -0.45158 -0.43032 -0.42558 -0.42013 -0.40568 -0.40116 -0.39601 -0.39007 -0.38101 -0.37926 -0.36277 -0.35960 -0.35497 -0.34919 -0.34703 -0.34016 -0.33364 -0.32504 -0.26364 -0.25476 -0.23899 -0.00310 0.00232 0.00922 0.01329 0.01753 0.02246 0.02716 0.03122 0.03604 0.03970 0.04001 0.05006 0.05298 0.05660 0.06216 0.06479 0.06869 0.06987 0.07490 0.07718 0.08380 0.08544 0.09019 0.09342 0.09577 0.09879 0.10584 0.11439 0.11909 0.12148 0.12531 0.13083 0.13726 0.14193 0.14294 0.14425 0.15157 0.15593 0.15756 0.16414 0.16999 0.17145 0.17760 0.18029 0.18482 0.18661 0.18759 0.19338 0.19714 0.20390 0.20753 0.21417 0.21778 0.21856 0.22670 0.22925 0.23215 0.23303 0.23942 0.24083 0.24344 0.24616 0.25235 0.25617 0.25979 0.26331 0.26994 0.27578 0.27879 0.28236 0.28561 0.29468 0.30495 0.31445 0.31740 0.32260 0.33049 0.34093 0.34420 0.34997 0.35775 0.36559 0.37367 0.38408 0.39005 0.39580 0.40390 0.40591 0.41947 0.42457 0.43156 0.44002 0.44522 0.45672 0.46117 0.47333 0.48873 0.49724 0.49920 0.51442 0.51947 0.52554 0.53033 0.54279 0.56801 0.57387 0.57988 0.59240 0.59964 0.60240 0.61723 0.62436 0.62879 0.63556 0.63909 0.65031 0.65363 0.66255 0.66568 0.66785 0.67343 0.67762 0.68071 0.68844 0.69021 0.69426 0.70250 0.71234 0.72214 0.72894 0.73382 0.73864 0.74644 0.74685 0.75846 0.76255 0.76771 0.77287 0.79305 0.80220 0.82691 0.85215 0.85923 0.87786 0.88757 0.89970 0.91376 0.93087 0.93709 0.94740 0.96103 0.97168 0.97817 0.99325 1.00224 1.00812 1.02971 1.05152 1.07152 1.09138 1.10947 1.13270 1.16165 1.18811 1.20715 1.22581 1.23014 1.23978 1.25976 1.27222 1.27635 1.29076 1.29995 1.32962 1.34326 1.37085 1.39493 1.41860 1.43841 1.44497 1.45462 1.46515 1.46817 1.47633 1.49779 1.51567 1.53912 1.53982 1.54415 1.54936 1.55659 1.56071 1.56181 1.57159 1.58094 1.58216 1.59166 1.59215 1.59679 1.60583 1.61651 1.62000 1.62556 1.64824 1.67672 1.67908 1.68320 1.69640 1.69881 1.71002 1.71765 1.72489 1.72922 1.73753 1.75642 1.76101 1.76294 1.77047 1.77578 1.79868 1.80216 1.81953 1.83707 1.83986 1.85703 1.87041 1.90550 1.92693 1.93907 1.94810 1.95626 1.97378 2.00899 2.02116 2.03196 2.05180 2.07497 2.07880 2.10272 2.10973 2.12326 2.12500 2.14733 2.15986 2.16581 2.17934 2.18221 2.19395 2.20684 2.23069 2.28380 2.28904 2.32504 2.33738 2.33913 2.34559 2.36430 2.36684 2.37374 2.41101 2.43323 2.45802 2.46613 2.48039 2.48759 2.49739 2.50675 2.52516 2.52785 2.53787 2.54255 2.54679 2.56147 2.57728 2.57940 2.58581 2.59835 2.60372 2.60763 2.62196 2.62612 2.63331 2.64021 2.64531 2.66503 2.66585 2.68643 2.69052 2.71068 2.72164 2.72699 2.73273 2.76521 2.78056 2.78595 2.79411 2.80943 2.82640 2.83417 2.84736 2.86881 2.88172 2.89473 2.90583 2.92631 2.94673 2.95427 2.96359 3.01598 3.06842 3.07582 3.13112 3.16100 3.23715 3.35015 3.36068 3.36747 3.39179 3.48907 3.51026 3.61789 3.71482 3.75664 3.77791 3.78808 3.80005 3.80527 3.80993 3.82233 3.82574 3.82817 3.84145 3.84603 3.88335 3.96089 3.97544 4.12500 4.13858 4.14721 4.25571 4.29951 4.30551 4.88032 4.91835 5.09710 5.27352 5.77165 7.98894 17.34878 17.51270 17.55619 23.81778 23.85990 23.88409 23.88858 23.88976 23.90117 23.92864 23.96982 23.97260 23.97488 35.55152 50.01538 189.16571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289403 -0.275545 0.359740 -0.610267 -0.387344 0.132943 0.098259 -0.334332 -0.631099 -0.601444 -0.361432 -0.201939 -0.620068 0.150861 0.165869 0.141705 0.183398 0.130525 0.154355 0.124146 0.160567 0.138599 0.133370 0.145719 0.143145 0.140431 0.131102 0.168657 0.204101 0.144031 0.168427 0.131075 0.140523 0.142518 -0.00000 -1.7928 1.4220 0.0844 2.2899 -82.5720 -93.7447 -91.9603 0.6053 -0.9585 1.0877 6.8537 -4.3190 -2.5347 0.6053 -0.9585 1.0877 7.5460 0.7770 4.0768 -8.0387 0.7277 -3.9823 0.8597 -2.5296 -0.6023 -0.5379 -3719.4508 -1837.1849 -365.6441 9.9320 -13.5155 6.6805 13.5359 2.9160 1.0329 -937.4520 -672.1844 -357.3538 2.1544 -1.5781 -1.4185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-11-16T00:00:00.000 0 Wavefunction vernolate CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-922.1205647 RMSD=6.556e-09 Dipole=0.8391566,-0.327708,0.0077333 Quadrupole=4.1594268,-2.2079273,-1.9514995,2.6726236,0.8669668,-0.6254164 PG=C01 [X(C10H21N1O1S1)] 0 -1.0108963971 -1.2088396878 -0.832683436 0 -1.0347669889 1.2335724419 0.2459604995 0 1.044854576 0.3397981998 -0.0001869467 0 1.9266992035 -0.741711475 -0.4395474252 0 1.6656145348 1.5329398227 0.5885082411 0 2.2470702874 -1.7535204961 0.6663487274 0 1.9558386745 2.6224558157 -0.4482880646 0 -0.3114872579 0.3190435007 -0.108277146 0 3.190800897 -2.853949275 0.1764146196 0 2.6237348908 3.8470726017 0.1812462222 0 -2.7877328364 -0.7779488285 -0.6881955802 0 -3.3612531285 -0.9685038001 0.7152766394 0 -4.8464386918 -0.5948622642 0.7697258867 0 2.8495397142 -0.2820742058 -0.8082998081 0 1.4803004835 -1.2493395388 -1.2979643222 0 2.5908185158 1.2160352608 1.0797254872 0 0.9985045422 1.9220717701 1.3592600575 0 2.6926400545 -1.2258918998 1.5167828325 0 1.3084830963 -2.1890237693 1.0209083924 0 2.5947205574 2.2096998789 -1.2374743241 0 1.0099287033 2.9055976433 -0.9184207607 0 2.7474071934 -3.4111266256 -0.654710656 0 4.1415660131 -2.437308052 -0.1718880234 0 3.4132114716 -3.5676612852 0.9733083545 0 2.8216030222 4.6184860138 -0.5670853236 0 1.985936715 4.288406088 0.9532235985 0 3.5785920154 3.5840779534 0.6484263485 0 -3.2857658316 -1.427913121 -1.4129227305 0 -2.897535696 0.2560794984 -1.0175434533 0 -3.2226227119 -2.0091839337 1.0260186143 0 -2.7953935076 -0.3434094607 1.4099066941 0 -5.4383853658 -1.2093505695 0.0834198248 0 -5.2497377138 -0.7369270901 1.7759567046 0 -4.9969586987 0.4535049086 0.4950466034 Gaussian 16 16-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C10H21NOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,-1.2088,-.8327;-1.0348,1.2336,.246;1.0449,.3398,-.0002;1.9267,-.7417,-.4395;1.6656,1.5329,.5885;2.2471,-1.7535,.6663;1.9558,2.6225,-.4483;-.3115,.319,-.1083;3.1908,-2.8539,.1764;2.6237,3.8471,.1812;-2.7877,-.7779,-.6882;-3.3613,-.9685,.7153;-4.8464,-.5949,.7697;2.8495,-.2821,-.8083;1.4803,-1.2493,-1.298;2.5908,1.216,1.0797;.9985,1.9221,1.3593;2.6926,-1.2259,1.5168;1.3085,-2.189,1.0209;2.5947,2.2097,-1.2375;1.0099,2.9056,-.9184;2.7474,-3.4111,-.6547;4.1416,-2.4373,-.1719;3.4132,-3.5677,.9733;2.8216,4.6185,-.5671;1.9859,4.2884,.9532;3.5786,3.5841,.6484;-3.2858,-1.4279,-1.4129;-2.8975,.2561,-1.0175;-3.2226,-2.0092,1.026;-2.7954,-.3434,1.4099;-5.4384,-1.2094,.0834;-5.2497,-.7369,1.776;-4.997,.4535,.495; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/vernolat #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 vernolate CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 650 433 56 56 954.2038770493 34 34 34 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 -0.0309424443 0.000000 2.670097 0.000000 2.705077 2.276894 0.000000 3.000372 3.625183 1.462994 0.000000 4.086668 2.738434 1.468159 2.509801 0.000000 3.627413 4.457567 2.504311 1.532776 3.338409 0.000000 4.860875 3.369674 2.498242 3.364305 1.531738 4.525086 0.000000 1.829854 1.218598 1.360800 2.498884 2.422393 3.382571 3.249936 0.000000 4.623735 5.879464 3.851791 2.537501 4.662704 1.530231 5.648575 4.734443 0.000000 6.308791 4.496577 3.850553 4.682754 2.537532 5.634168 1.530387 4.598515 6.724974 0.000000 1.834037 2.826969 4.051104 4.721124 5.177111 5.304316 5.841385 2.769745 6.387503 7.171523 0.000000 2.824556 3.237582 4.651594 5.417333 5.616288 5.663209 6.520762 3.411318 6.839202 7.700328 1.528061 0.000000 4.201912 4.259853 6.014457 6.881810 6.853263 7.188257 7.622708 4.708704 8.369750 8.710946 2.529293 1.532432 0.000000 3.970196 4.300754 2.072839 1.094933 2.578183 2.168574 3.060164 3.292942 2.775007 4.252063 5.660314 6.431673 7.862321 0.000000 2.534598 3.856698 2.097427 1.092629 3.366630 2.168101 3.992353 2.661895 2.770267 5.428529 4.337065 5.250967 6.688147 1.746479 0.000000 4.744436 3.720261 2.079425 2.565544 1.094406 3.017831 2.171645 3.261798 4.211974 2.780415 6.002527 6.350763 7.660825 2.424027 3.600657 0.000000 4.317976 2.418194 2.086584 3.345593 1.091109 3.943225 2.162003 2.537606 5.386619 2.781136 5.081120 5.270449 6.391077 3.603180 4.165431 1.764112 0.000000 4.385939 4.643007 2.732724 2.155997 3.086686 1.095519 4.383396 3.748657 2.166869 5.246272 5.924278 6.112142 7.602237 2.514243 3.064820 2.482820 3.578349 0.000000 3.126673 4.219660 2.739904 2.147053 3.763977 1.093765 5.072272 3.192141 2.167583 6.234531 4.657376 4.836271 6.362979 3.058973 2.507927 3.638993 4.136626 1.757670 0.000000 4.985052 4.040617 2.725710 3.129500 2.157650 4.410501 1.096062 3.646329 5.291024 2.166702 6.180498 7.027648 8.201541 2.541272 3.634631 2.521269 3.061644 4.404408 5.109155 0.000000 4.584722 2.886561 2.725381 3.791128 2.141249 5.074386 1.093590 3.015416 6.255178 2.167951 5.295635 6.065052 7.028520 3.682057 4.198667 3.057192 2.480984 5.082415 5.459423 1.760010 0.000000 4.359655 6.057168 4.170914 2.801006 5.211493 2.177887 6.088785 4.854853 1.094447 7.307228 6.129643 6.720045 8.223555 3.134484 2.587017 4.944028 5.963031 3.081174 2.524230 5.653018 6.556629 0.000000 5.337945 6.359590 4.163102 2.802200 4.740402 2.181587 5.518606 5.237481 1.094924 6.474717 7.143895 7.696541 9.223094 2.592178 3.124364 4.161523 5.588152 2.533481 3.083953 5.012274 6.237877 1.767801 0.000000 5.329013 6.585241 4.671728 3.491686 5.405395 2.178352 6.516320 5.490873 1.092653 7.498594 6.999629 7.260549 8.780706 3.779806 3.777491 4.855039 6.009737 2.509676 2.516503 6.239823 7.159434 1.765855 1.766260 0.000000 6.979708 5.195216 4.667481 5.435884 3.491748 6.515667 2.178944 5.339660 7.518403 1.092809 7.784653 8.431288 9.368294 4.906573 6.063386 3.787073 3.782214 6.206117 7.152164 2.510607 2.517854 8.030434 7.189069 8.350798 0.000000 6.510774 4.353950 4.169668 5.219713 2.797895 6.054367 2.177276 4.707524 7.284804 1.094308 7.151932 7.502277 8.400079 4.973738 5.999178 3.133903 2.596040 5.587890 6.513112 3.080713 2.523451 7.902411 7.151772 7.984692 1.765964 0.000000 6.799202 5.193259 4.167238 4.756563 2.805395 5.501202 2.181932 5.134761 6.466945 1.095069 7.832236 8.300116 9.405286 4.195319 5.617223 2.601796 3.150302 4.967370 6.214567 2.532497 3.084376 7.163932 6.103028 7.161025 1.766494 1.767917 0.000000 2.357902 3.860362 4.886195 5.346786 6.106435 5.919600 6.694059 3.687857 6.819493 8.080164 1.093490 2.178529 2.809560 6.270605 4.770796 6.909269 6.104291 6.660730 5.254517 6.916873 6.121833 6.395874 7.597651 7.426232 8.635643 8.128087 8.745777 0.000000 2.395740 2.453944 4.072403 4.960132 5.003210 5.774163 5.429460 2.741966 6.940148 6.694532 1.090753 2.171935 2.777887 5.776008 4.637928 5.953325 4.858380 6.314199 5.274885 5.833514 4.722081 6.741322 7.584090 7.642644 7.207083 6.632638 7.469355 1.772817 0.000000 2.997842 3.988818 4.978170 5.501808 6.052513 5.487465 7.102262 3.896406 6.524374 8.318009 2.154901 1.094895 2.168587 6.574100 5.300542 6.648385 5.777866 5.987047 4.534676 7.534180 6.771293 6.358581 7.473255 6.816592 9.110250 8.172761 8.813834 2.508047 3.068101 0.000000 2.993762 2.634663 4.147607 5.086972 4.908765 5.288453 5.901140 2.985551 6.607483 6.959648 2.142642 1.092452 2.163295 6.065433 5.141482 5.617132 4.419121 5.559560 4.516571 6.525360 5.518843 6.663045 7.416731 7.009507 7.751100 6.672585 7.525470 3.063491 2.502466 1.762016 0.000000 4.521272 5.038467 6.666277 7.398422 7.631650 7.726717 8.345059 5.353300 8.784999 9.517078 2.794183 2.184429 1.094994 8.387175 7.055355 8.446493 7.270978 8.256414 6.881779 8.829805 7.714742 8.508810 9.661704 9.203494 10.129869 9.279140 10.227515 2.630700 3.132973 2.537288 3.081368 0.000000 4.999548 4.897932 6.628417 7.510641 7.374580 7.646360 8.255486 5.389966 8.847769 9.249201 3.483561 2.178312 1.093313 8.513728 7.416534 8.110063 6.803267 7.961634 6.759360 8.904993 7.727294 8.775751 9.740738 9.148988 9.965783 8.847929 9.893524 3.808359 3.784516 2.508035 2.512500 1.767329 0.000000 4.518291 4.045925 6.063142 7.087951 6.750096 7.574712 7.344087 4.726068 8.836299 8.348038 2.792350 2.178564 1.094157 7.987949 6.933214 7.648377 6.232907 7.936892 6.856973 7.982446 6.640282 8.731124 9.608030 9.334317 8.922169 7.979801 9.130393 3.179349 2.595088 3.081402 2.513748 1.769006 1.766849 0.000000 C10H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3326,.8593,-.8344;.649,-1.5143,.1795;-1.0781,-.0416,-.0013;-1.6076,1.2643,-.3944;-2.0157,-1.0172,.5685;-1.6031,2.291,.7437;-2.6258,-1.9408,-.4903;.2229,-.4171,-.1361;-2.1867,3.6347,.3017;-3.6173,-2.9338,.1205;2.9054,-.079,-.737;3.5259,-.1088,.6591;4.8358,-.9039,.6738;-2.629,1.1078,-.7564;-1.0415,1.6446,-1.2481;-2.8009,-.4577,1.0864;-1.4838,-1.6088,1.3153;-2.1743,1.8916,1.5889;-.5738,2.4202,1.0905;-3.124,-1.3343,-1.2554;-1.8107,-2.4748,-.9866;-1.6086,4.0624,-.5233;-3.2219,3.5269,-.0381;-2.1799,4.3574,1.1213;-4.0421,-3.5895,-.6436;-3.1287,-3.5667,.8677;-4.4469,-2.4163,.6135;3.5643,.4179,-1.4545;2.7022,-1.0889,-1.0954;3.7033,.9166,.9996;2.8092,-.5611,1.3484;5.5744,-.4697,-.008;5.2747,-.9178,1.6751;4.6678,-1.9412,.3689; 0.7589544 0.3819562 0.2763795 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= 420 RedAO= T EigKep= 8.37D-06 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 432 432 432 432 432 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -922.120564672318 -922.120564672 1 9.190830646924e+02 -4.072943340794e+03 1.277566776824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605641705 LenY= 6605453775 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 5.5844 222.02 0.0018 0.000 55 58 0.13495 56 57 -0.10687 56 58 0.63306 56 67 0.12200 -921.915341527 2 Singlet-A 5.7659 215.03 0.0151 0.000 55 57 -0.10899 56 57 0.66892 56 58 0.11347 3 Singlet-A 5.9674 207.77 0.0049 0.000 54 59 -0.31039 54 61 0.50618 54 62 0.10009 54 65 0.12224 55 59 0.15248 55 61 -0.19745 56 59 -0.13754 4 Singlet-A 5.9948 206.82 0.0570 0.000 54 58 -0.14364 55 57 0.11274 55 58 0.11413 55 61 -0.13971 56 59 0.49349 56 61 -0.36509 56 62 -0.10211 5 Singlet-A 6.1543 201.46 0.0030 0.000 55 57 0.45010 55 58 -0.20339 56 59 0.15986 56 60 0.35455 56 61 0.23259 6 Singlet-A 6.1785 200.67 0.0024 0.000 55 58 0.47473 56 58 -0.14603 56 60 0.45203 7 Singlet-A 6.2453 198.52 0.0097 0.000 55 57 0.42722 55 58 0.34184 56 57 0.10683 56 60 -0.36056 8 Singlet-A 6.2571 198.15 0.0001 0.000 54 58 0.23148 55 57 -0.25163 55 58 0.11631 55 59 -0.13382 56 58 -0.10693 56 59 0.39419 56 61 0.36296 9 Singlet-A 6.4519 192.17 0.1276 0.000 54 58 0.39574 55 59 -0.23535 55 60 -0.15712 56 61 -0.29299 56 62 0.32901 10 Singlet-A 6.4904 191.03 0.0204 0.000 54 57 -0.33739 54 58 -0.23144 56 62 0.38629 56 63 -0.27391 56 64 0.16438 56 67 0.11556 PT16338.600S 2022-11-16T08:01:24.000 -88.84753 -19.09633 -14.34892 -10.29163 -10.21579 -10.20765 -10.19560 -10.17655 -10.17153 -10.16894 -10.16513 -10.16474 -10.15790 -7.93420 -5.89783 -5.89400 -5.88857 -1.05144 -0.94765 -0.81064 -0.80033 -0.78367 -0.74740 -0.70656 -0.69740 -0.65044 -0.61393 -0.60791 -0.58704 -0.54375 -0.50545 -0.49184 -0.47303 -0.46407 -0.45794 -0.45158 -0.43032 -0.42558 -0.42013 -0.40568 -0.40116 -0.39601 -0.39007 -0.38101 -0.37926 -0.36277 -0.35960 -0.35497 -0.34919 -0.34703 -0.34016 -0.33364 -0.32504 -0.26364 -0.25476 -0.23899 -0.00310 0.00232 0.00922 0.01329 0.01753 0.02246 0.02716 0.03122 0.03604 0.03970 0.04001 0.05006 0.05298 0.05660 0.06216 0.06479 0.06869 0.06987 0.07490 0.07718 0.08380 0.08544 0.09019 0.09342 0.09577 0.09879 0.10584 0.11439 0.11909 0.12148 0.12531 0.13083 0.13726 0.14193 0.14294 0.14425 0.15157 0.15593 0.15756 0.16414 0.16999 0.17145 0.17760 0.18029 0.18482 0.18661 0.18759 0.19338 0.19714 0.20390 0.20753 0.21417 0.21778 0.21856 0.22670 0.22925 0.23215 0.23303 0.23942 0.24083 0.24344 0.24616 0.25235 0.25617 0.25979 0.26331 0.26994 0.27578 0.27879 0.28236 0.28561 0.29468 0.30495 0.31445 0.31740 0.32260 0.33049 0.34093 0.34420 0.34997 0.35775 0.36559 0.37367 0.38408 0.39005 0.39580 0.40390 0.40591 0.41947 0.42457 0.43156 0.44002 0.44522 0.45672 0.46117 0.47333 0.48873 0.49724 0.49920 0.51442 0.51947 0.52554 0.53033 0.54279 0.56801 0.57387 0.57988 0.59240 0.59964 0.60240 0.61723 0.62436 0.62879 0.63556 0.63909 0.65031 0.65363 0.66255 0.66568 0.66785 0.67343 0.67762 0.68071 0.68844 0.69021 0.69426 0.70250 0.71234 0.72214 0.72894 0.73382 0.73864 0.74644 0.74685 0.75846 0.76255 0.76771 0.77287 0.79305 0.80220 0.82691 0.85215 0.85923 0.87786 0.88757 0.89970 0.91376 0.93087 0.93709 0.94740 0.96103 0.97168 0.97817 0.99325 1.00224 1.00812 1.02971 1.05152 1.07152 1.09138 1.10947 1.13270 1.16165 1.18811 1.20715 1.22581 1.23014 1.23978 1.25976 1.27222 1.27635 1.29076 1.29995 1.32962 1.34326 1.37085 1.39493 1.41860 1.43841 1.44497 1.45462 1.46515 1.46817 1.47633 1.49779 1.51567 1.53912 1.53982 1.54415 1.54936 1.55659 1.56071 1.56181 1.57159 1.58094 1.58216 1.59166 1.59215 1.59679 1.60583 1.61651 1.62000 1.62556 1.64824 1.67672 1.67908 1.68320 1.69640 1.69881 1.71002 1.71765 1.72489 1.72922 1.73753 1.75642 1.76101 1.76294 1.77047 1.77578 1.79868 1.80216 1.81953 1.83707 1.83986 1.85703 1.87041 1.90550 1.92693 1.93907 1.94810 1.95626 1.97378 2.00899 2.02116 2.03196 2.05180 2.07497 2.07880 2.10272 2.10973 2.12326 2.12500 2.14733 2.15986 2.16581 2.17934 2.18221 2.19395 2.20684 2.23069 2.28380 2.28904 2.32504 2.33738 2.33913 2.34559 2.36430 2.36684 2.37374 2.41101 2.43323 2.45802 2.46613 2.48039 2.48759 2.49739 2.50675 2.52516 2.52785 2.53787 2.54255 2.54679 2.56147 2.57728 2.57940 2.58581 2.59835 2.60372 2.60763 2.62196 2.62612 2.63331 2.64021 2.64531 2.66503 2.66585 2.68643 2.69052 2.71068 2.72164 2.72699 2.73273 2.76521 2.78056 2.78595 2.79411 2.80943 2.82640 2.83417 2.84736 2.86881 2.88172 2.89473 2.90583 2.92631 2.94673 2.95427 2.96359 3.01598 3.06842 3.07582 3.13112 3.16100 3.23715 3.35015 3.36068 3.36747 3.39179 3.48907 3.51026 3.61789 3.71482 3.75664 3.77791 3.78808 3.80005 3.80527 3.80993 3.82233 3.82574 3.82817 3.84145 3.84603 3.88335 3.96089 3.97544 4.12500 4.13858 4.14721 4.25571 4.29951 4.30551 4.88032 4.91835 5.09710 5.27352 5.77165 7.98894 17.34878 17.51270 17.55619 23.81778 23.85990 23.88409 23.88858 23.88976 23.90117 23.92864 23.96982 23.97260 23.97488 35.55152 50.01538 189.16571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289403 -0.275545 0.359740 -0.610267 -0.387344 0.132943 0.098259 -0.334332 -0.631099 -0.601444 -0.361432 -0.201939 -0.620068 0.150861 0.165869 0.141705 0.183398 0.130525 0.154355 0.124146 0.160567 0.138599 0.133370 0.145719 0.143145 0.140431 0.131102 0.168657 0.204101 0.144031 0.168427 0.131075 0.140523 0.142518 -0.00000 -1.7928 1.4220 0.0844 2.2899 -82.5720 -93.7447 -91.9603 0.6053 -0.9585 1.0877 6.8537 -4.3190 -2.5347 0.6053 -0.9585 1.0877 7.5460 0.7770 4.0768 -8.0387 0.7277 -3.9823 0.8597 -2.5296 -0.6023 -0.5379 -3719.4508 -1837.1849 -365.6441 9.9320 -13.5155 6.6805 13.5359 2.9160 1.0329 -937.4520 -672.1844 -357.3538 2.1544 -1.5781 -1.4185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-11-16T00:00:00.000 0 Electronic spectrum vernolate CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-922.1205647 RMSD=6.559e-09 PG=C01 [X(C10H21N1O1S1)] 0 -1.0108963971 -1.2088396878 -0.832683436 0 -1.0347669889 1.2335724419 0.2459604995 0 1.044854576 0.3397981998 -0.0001869467 0 1.9266992035 -0.741711475 -0.4395474252 0 1.6656145348 1.5329398227 0.5885082411 0 2.2470702874 -1.7535204961 0.6663487274 0 1.9558386745 2.6224558157 -0.4482880646 0 -0.3114872579 0.3190435007 -0.108277146 0 3.190800897 -2.853949275 0.1764146196 0 2.6237348908 3.8470726017 0.1812462222 0 -2.7877328364 -0.7779488285 -0.6881955802 0 -3.3612531285 -0.9685038001 0.7152766394 0 -4.8464386918 -0.5948622642 0.7697258867 0 2.8495397142 -0.2820742058 -0.8082998081 0 1.4803004835 -1.2493395388 -1.2979643222 0 2.5908185158 1.2160352608 1.0797254872 0 0.9985045422 1.9220717701 1.3592600575 0 2.6926400545 -1.2258918998 1.5167828325 0 1.3084830963 -2.1890237693 1.0209083924 0 2.5947205574 2.2096998789 -1.2374743241 0 1.0099287033 2.9055976433 -0.9184207607 0 2.7474071934 -3.4111266256 -0.654710656 0 4.1415660131 -2.437308052 -0.1718880234 0 3.4132114716 -3.5676612852 0.9733083545 0 2.8216030222 4.6184860138 -0.5670853236 0 1.985936715 4.288406088 0.9532235985 0 3.5785920154 3.5840779534 0.6484263485 0 -3.2857658316 -1.427913121 -1.4129227305 0 -2.897535696 0.2560794984 -1.0175434533 0 -3.2226227119 -2.0091839337 1.0260186143 0 -2.7953935076 -0.3434094607 1.4099066941 0 -5.4383853658 -1.2093505695 0.0834198248 0 -5.2497377138 -0.7369270901 1.7759567046 0 -4.9969586987 0.4535049086 0.4950466034 Gaussian 16 16-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C10H21NOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0109,-1.2088,-.8327;-1.0348,1.2336,.246;1.0449,.3398,-.0002;1.9267,-.7417,-.4395;1.6656,1.5329,.5885;2.2471,-1.7535,.6663;1.9558,2.6225,-.4483;-.3115,.319,-.1083;3.1908,-2.8539,.1764;2.6237,3.8471,.1812;-2.7877,-.7779,-.6882;-3.3613,-.9685,.7153;-4.8464,-.5949,.7697;2.8495,-.2821,-.8083;1.4803,-1.2493,-1.298;2.5908,1.216,1.0797;.9985,1.9221,1.3593;2.6926,-1.2259,1.5168;1.3085,-2.189,1.0209;2.5947,2.2097,-1.2375;1.0099,2.9056,-.9184;2.7474,-3.4111,-.6547;4.1416,-2.4373,-.1719;3.4132,-3.5677,.9733;2.8216,4.6185,-.5671;1.9859,4.2884,.9532;3.5786,3.5841,.6484;-3.2858,-1.4279,-1.4129;-2.8975,.2561,-1.0175;-3.2226,-2.0092,1.026;-2.7954,-.3434,1.4099;-5.4384,-1.2094,.0834;-5.2497,-.7369,1.776;-4.997,.4535,.495; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/vernolat #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 vernolate CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 782 A 704 A 704 999 782 56 56 954.2038770493 34 34 34 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 -0.0309424443 0.000000 2.670097 0.000000 2.705077 2.276894 0.000000 3.000372 3.625183 1.462994 0.000000 4.086668 2.738434 1.468159 2.509801 0.000000 3.627413 4.457567 2.504311 1.532776 3.338409 0.000000 4.860875 3.369674 2.498242 3.364305 1.531738 4.525086 0.000000 1.829854 1.218598 1.360800 2.498884 2.422393 3.382571 3.249936 0.000000 4.623735 5.879464 3.851791 2.537501 4.662704 1.530231 5.648575 4.734443 0.000000 6.308791 4.496577 3.850553 4.682754 2.537532 5.634168 1.530387 4.598515 6.724974 0.000000 1.834037 2.826969 4.051104 4.721124 5.177111 5.304316 5.841385 2.769745 6.387503 7.171523 0.000000 2.824556 3.237582 4.651594 5.417333 5.616288 5.663209 6.520762 3.411318 6.839202 7.700328 1.528061 0.000000 4.201912 4.259853 6.014457 6.881810 6.853263 7.188257 7.622708 4.708704 8.369750 8.710946 2.529293 1.532432 0.000000 3.970196 4.300754 2.072839 1.094933 2.578183 2.168574 3.060164 3.292942 2.775007 4.252063 5.660314 6.431673 7.862321 0.000000 2.534598 3.856698 2.097427 1.092629 3.366630 2.168101 3.992353 2.661895 2.770267 5.428529 4.337065 5.250967 6.688147 1.746479 0.000000 4.744436 3.720261 2.079425 2.565544 1.094406 3.017831 2.171645 3.261798 4.211974 2.780415 6.002527 6.350763 7.660825 2.424027 3.600657 0.000000 4.317976 2.418194 2.086584 3.345593 1.091109 3.943225 2.162003 2.537606 5.386619 2.781136 5.081120 5.270449 6.391077 3.603180 4.165431 1.764112 0.000000 4.385939 4.643007 2.732724 2.155997 3.086686 1.095519 4.383396 3.748657 2.166869 5.246272 5.924278 6.112142 7.602237 2.514243 3.064820 2.482820 3.578349 0.000000 3.126673 4.219660 2.739904 2.147053 3.763977 1.093765 5.072272 3.192141 2.167583 6.234531 4.657376 4.836271 6.362979 3.058973 2.507927 3.638993 4.136626 1.757670 0.000000 4.985052 4.040617 2.725710 3.129500 2.157650 4.410501 1.096062 3.646329 5.291024 2.166702 6.180498 7.027648 8.201541 2.541272 3.634631 2.521269 3.061644 4.404408 5.109155 0.000000 4.584722 2.886561 2.725381 3.791128 2.141249 5.074386 1.093590 3.015416 6.255178 2.167951 5.295635 6.065052 7.028520 3.682057 4.198667 3.057192 2.480984 5.082415 5.459423 1.760010 0.000000 4.359655 6.057168 4.170914 2.801006 5.211493 2.177887 6.088785 4.854853 1.094447 7.307228 6.129643 6.720045 8.223555 3.134484 2.587017 4.944028 5.963031 3.081174 2.524230 5.653018 6.556629 0.000000 5.337945 6.359590 4.163102 2.802200 4.740402 2.181587 5.518606 5.237481 1.094924 6.474717 7.143895 7.696541 9.223094 2.592178 3.124364 4.161523 5.588152 2.533481 3.083953 5.012274 6.237877 1.767801 0.000000 5.329013 6.585241 4.671728 3.491686 5.405395 2.178352 6.516320 5.490873 1.092653 7.498594 6.999629 7.260549 8.780706 3.779806 3.777491 4.855039 6.009737 2.509676 2.516503 6.239823 7.159434 1.765855 1.766260 0.000000 6.979708 5.195216 4.667481 5.435884 3.491748 6.515667 2.178944 5.339660 7.518403 1.092809 7.784653 8.431288 9.368294 4.906573 6.063386 3.787073 3.782214 6.206117 7.152164 2.510607 2.517854 8.030434 7.189069 8.350798 0.000000 6.510774 4.353950 4.169668 5.219713 2.797895 6.054367 2.177276 4.707524 7.284804 1.094308 7.151932 7.502277 8.400079 4.973738 5.999178 3.133903 2.596040 5.587890 6.513112 3.080713 2.523451 7.902411 7.151772 7.984692 1.765964 0.000000 6.799202 5.193259 4.167238 4.756563 2.805395 5.501202 2.181932 5.134761 6.466945 1.095069 7.832236 8.300116 9.405286 4.195319 5.617223 2.601796 3.150302 4.967370 6.214567 2.532497 3.084376 7.163932 6.103028 7.161025 1.766494 1.767917 0.000000 2.357902 3.860362 4.886195 5.346786 6.106435 5.919600 6.694059 3.687857 6.819493 8.080164 1.093490 2.178529 2.809560 6.270605 4.770796 6.909269 6.104291 6.660730 5.254517 6.916873 6.121833 6.395874 7.597651 7.426232 8.635643 8.128087 8.745777 0.000000 2.395740 2.453944 4.072403 4.960132 5.003210 5.774163 5.429460 2.741966 6.940148 6.694532 1.090753 2.171935 2.777887 5.776008 4.637928 5.953325 4.858380 6.314199 5.274885 5.833514 4.722081 6.741322 7.584090 7.642644 7.207083 6.632638 7.469355 1.772817 0.000000 2.997842 3.988818 4.978170 5.501808 6.052513 5.487465 7.102262 3.896406 6.524374 8.318009 2.154901 1.094895 2.168587 6.574100 5.300542 6.648385 5.777866 5.987047 4.534676 7.534180 6.771293 6.358581 7.473255 6.816592 9.110250 8.172761 8.813834 2.508047 3.068101 0.000000 2.993762 2.634663 4.147607 5.086972 4.908765 5.288453 5.901140 2.985551 6.607483 6.959648 2.142642 1.092452 2.163295 6.065433 5.141482 5.617132 4.419121 5.559560 4.516571 6.525360 5.518843 6.663045 7.416731 7.009507 7.751100 6.672585 7.525470 3.063491 2.502466 1.762016 0.000000 4.521272 5.038467 6.666277 7.398422 7.631650 7.726717 8.345059 5.353300 8.784999 9.517078 2.794183 2.184429 1.094994 8.387175 7.055355 8.446493 7.270978 8.256414 6.881779 8.829805 7.714742 8.508810 9.661704 9.203494 10.129869 9.279140 10.227515 2.630700 3.132973 2.537288 3.081368 0.000000 4.999548 4.897932 6.628417 7.510641 7.374580 7.646360 8.255486 5.389966 8.847769 9.249201 3.483561 2.178312 1.093313 8.513728 7.416534 8.110063 6.803267 7.961634 6.759360 8.904993 7.727294 8.775751 9.740738 9.148988 9.965783 8.847929 9.893524 3.808359 3.784516 2.508035 2.512500 1.767329 0.000000 4.518291 4.045925 6.063142 7.087951 6.750096 7.574712 7.344087 4.726068 8.836299 8.348038 2.792350 2.178564 1.094157 7.987949 6.933214 7.648377 6.232907 7.936892 6.856973 7.982446 6.640282 8.731124 9.608030 9.334317 8.922169 7.979801 9.130393 3.179349 2.595088 3.081402 2.513748 1.769006 1.766849 0.000000 C10H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;3;2;1;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3326,.8593,-.8344;.649,-1.5143,.1795;-1.0781,-.0416,-.0013;-1.6076,1.2643,-.3944;-2.0157,-1.0172,.5685;-1.6031,2.291,.7437;-2.6258,-1.9408,-.4903;.2229,-.4171,-.1361;-2.1867,3.6347,.3017;-3.6173,-2.9338,.1205;2.9054,-.079,-.737;3.5259,-.1088,.6591;4.8358,-.9039,.6738;-2.629,1.1078,-.7564;-1.0415,1.6446,-1.2481;-2.8009,-.4577,1.0864;-1.4838,-1.6088,1.3153;-2.1743,1.8916,1.5889;-.5738,2.4202,1.0905;-3.124,-1.3343,-1.2554;-1.8107,-2.4748,-.9866;-1.6086,4.0624,-.5233;-3.2219,3.5269,-.0381;-2.1799,4.3574,1.1213;-4.0421,-3.5895,-.6436;-3.1287,-3.5667,.8677;-4.4469,-2.4163,.6135;3.5643,.4179,-1.4545;2.7022,-1.0889,-1.0954;3.7033,.9166,.9996;2.8092,-.5611,1.3484;5.5744,-.4697,-.008;5.2747,-.9178,1.6751;4.6678,-1.9412,.3689; 0.7589544 0.3819562 0.2763795 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= 704 RedAO= T EigKep= 4.95D-06 NBF= 704 NBsUse= 704 1.00D-06 EigRej= -1.00D+00 NBFU= 704 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= 774 774 774 774 774 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -922.125710620279 -922.160056701415 -0.034346081136 -922.159913987203 0.000142714212 -922.160273074922 -0.000359087718 -922.160280081383 -0.000007006462 -922.160284417009 -0.000004335625 -922.160284942796 -0.000000525787 -922.160284958741 -0.000000015945 -922.160284960661 -0.000000001920 -922.160284960780 -0.000000000118 -922.160284960764 0.000000000015 -922.160284961 11 9.189561232792e+02 -4.073040566363e+03 1.277751223518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604785613 LenY= 6604173307 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. PT13348.100S 2022-11-16T08:15:20.000 -88.84688 -19.09487 -14.34738 -10.28816 -10.21355 -10.20556 -10.19361 -10.17509 -10.17018 -10.16754 -10.16413 -10.16331 -10.15671 -7.93244 -5.89572 -5.89229 -5.88757 -1.04696 -0.94469 -0.80866 -0.79898 -0.78233 -0.74558 -0.70507 -0.69552 -0.64898 -0.61289 -0.60685 -0.58613 -0.54209 -0.50371 -0.49056 -0.47212 -0.46308 -0.45692 -0.45043 -0.42924 -0.42473 -0.41938 -0.40480 -0.40011 -0.39506 -0.38902 -0.38014 -0.37835 -0.36197 -0.35862 -0.35429 -0.34879 -0.34649 -0.33969 -0.33338 -0.32387 -0.26249 -0.25426 -0.23859 -0.00395 0.00049 0.00816 0.01245 0.01584 0.02133 0.02633 0.02953 0.03395 0.03716 0.03816 0.04805 0.05133 0.05510 0.06077 0.06323 0.06655 0.06822 0.07368 0.07495 0.08193 0.08396 0.08807 0.09062 0.09283 0.09578 0.10290 0.11194 0.11715 0.11933 0.12289 0.12885 0.13362 0.13866 0.14006 0.14171 0.14751 0.15144 0.15402 0.15893 0.16520 0.16675 0.17110 0.17493 0.18005 0.18226 0.18329 0.18904 0.19161 0.19889 0.20207 0.20787 0.21154 0.21226 0.21834 0.22037 0.22359 0.22698 0.23002 0.23322 0.23627 0.24004 0.24303 0.24623 0.25082 0.25368 0.25899 0.26610 0.26934 0.27059 0.27292 0.27995 0.29150 0.29939 0.30185 0.30381 0.30833 0.31498 0.31925 0.32283 0.32431 0.33285 0.33721 0.34220 0.34477 0.34584 0.34802 0.35450 0.35834 0.35983 0.36499 0.37252 0.37540 0.37856 0.38339 0.38818 0.38855 0.39511 0.40130 0.41011 0.41637 0.42110 0.42619 0.43593 0.43994 0.44420 0.44885 0.45707 0.46395 0.46764 0.47015 0.47678 0.48425 0.49399 0.49731 0.51065 0.52489 0.52930 0.53670 0.54306 0.54660 0.54975 0.55625 0.55888 0.56766 0.57504 0.57513 0.57853 0.58658 0.59108 0.59773 0.59968 0.60406 0.61093 0.61470 0.62185 0.62343 0.62657 0.63163 0.63198 0.63432 0.65018 0.65290 0.66265 0.66657 0.66792 0.67513 0.67690 0.68415 0.69308 0.69575 0.69775 0.70413 0.70533 0.70567 0.71313 0.71833 0.72750 0.73566 0.74097 0.74396 0.75002 0.75653 0.76383 0.76851 0.77953 0.78359 0.79199 0.80864 0.81218 0.82036 0.82914 0.83502 0.84529 0.85491 0.86603 0.87530 0.88146 0.88525 0.89310 0.90425 0.91814 0.92738 0.93999 0.95407 0.95810 0.97147 0.97399 0.98868 0.99735 1.00854 1.01169 1.01549 1.03047 1.03689 1.04347 1.04975 1.05705 1.06009 1.06902 1.07163 1.07667 1.08555 1.08800 1.09303 1.10059 1.11151 1.11389 1.11683 1.12122 1.12287 1.13132 1.13620 1.14061 1.14351 1.15327 1.15832 1.16108 1.16710 1.17400 1.17910 1.18578 1.18885 1.19812 1.20655 1.21172 1.21428 1.22422 1.22877 1.23588 1.24487 1.24946 1.25852 1.26227 1.26696 1.27095 1.27473 1.28554 1.28951 1.30713 1.31196 1.31782 1.32353 1.32831 1.32881 1.33325 1.34182 1.35308 1.35687 1.36833 1.37204 1.37759 1.38145 1.39164 1.39920 1.40168 1.41451 1.42499 1.43623 1.44721 1.45020 1.45155 1.45729 1.46558 1.46876 1.48110 1.48713 1.49242 1.50772 1.51669 1.51902 1.52644 1.53691 1.53821 1.54706 1.54985 1.55682 1.55945 1.56853 1.57660 1.58542 1.59706 1.60522 1.62319 1.64235 1.64720 1.67503 1.69117 1.69997 1.72232 1.72682 1.74521 1.75215 1.76092 1.76962 1.78080 1.79404 1.81318 1.82193 1.84093 1.84787 1.85704 1.86338 1.87604 1.87957 1.89560 1.90635 1.91448 1.92605 1.93353 1.93719 1.94258 1.95444 1.96508 1.97581 1.99067 2.00113 2.01015 2.03130 2.04448 2.05342 2.06869 2.07526 2.08213 2.09597 2.11110 2.14103 2.14809 2.15844 2.17463 2.19342 2.21399 2.22136 2.23769 2.24013 2.25715 2.26960 2.27953 2.29313 2.29630 2.29974 2.30480 2.31315 2.33101 2.35872 2.37398 2.41436 2.42409 2.44827 2.52313 2.56769 2.59969 2.62656 2.64452 2.66123 2.66882 2.68511 2.70199 2.71553 2.72034 2.74753 2.76035 2.77812 2.78458 2.81119 2.81467 2.83327 2.85331 2.86252 2.87126 2.88464 2.89415 2.90495 2.91584 2.91910 2.93301 2.94313 2.94868 2.96167 2.96719 2.97425 2.97923 3.03320 3.03970 3.04621 3.05285 3.06601 3.07240 3.09435 3.10030 3.11248 3.12747 3.13030 3.14261 3.14309 3.14834 3.15442 3.15949 3.16458 3.17368 3.17908 3.19083 3.20432 3.20593 3.22443 3.23110 3.23897 3.24052 3.24470 3.25739 3.26007 3.27498 3.28081 3.29993 3.30146 3.30644 3.31463 3.32240 3.34047 3.34868 3.36494 3.38557 3.39560 3.40255 3.41427 3.42718 3.44546 3.46884 3.49317 3.50842 3.52826 3.54349 3.55203 3.57227 3.58827 3.59923 3.62377 3.63520 3.64284 3.64836 3.66032 3.67250 3.69456 3.69954 3.71451 3.72565 3.81843 3.83648 3.84051 3.85237 3.86342 3.87403 3.88526 3.88713 3.89267 3.90475 3.90506 3.92392 3.92789 3.96515 3.98366 4.02350 4.05422 4.09258 4.09675 4.11081 4.11968 4.13900 4.15177 4.15999 4.18758 4.19647 4.20850 4.24446 4.25690 4.28415 4.29326 4.29579 4.29950 4.30532 4.30795 4.31170 4.31662 4.32150 4.34253 4.34470 4.36317 4.37144 4.39123 4.39692 4.42496 4.43399 4.44692 4.45291 4.46052 4.48144 4.48380 4.49590 4.50104 4.52060 4.53794 4.55016 4.55377 4.55403 4.55852 4.56521 4.56689 4.58166 4.59115 4.59658 4.62114 4.62919 4.64469 4.66764 4.67148 4.68470 4.68857 4.69595 4.71059 4.71559 4.76705 4.78283 4.78629 4.79762 4.82740 4.85960 4.86476 4.89709 4.91990 4.94104 4.97384 4.99682 5.05334 5.11673 5.15760 5.16875 5.18947 5.22363 5.31333 5.33003 5.34288 5.34993 5.42151 5.46103 5.47251 5.49702 5.54352 5.55621 5.56780 5.57814 5.59693 5.65287 5.68803 5.72867 5.74736 5.75052 5.75985 5.78642 5.78932 5.79038 5.79862 5.80898 5.83441 5.84139 5.87689 5.94290 5.96188 6.01565 6.31974 6.63580 6.86735 7.14765 7.16140 7.17600 7.18193 7.19109 7.20229 7.22385 7.26045 7.26637 7.29755 7.30760 7.31610 7.34194 7.35748 7.37276 7.38831 7.39472 7.46830 7.49030 7.53423 7.62736 7.64385 7.67922 7.70433 7.71187 7.73676 7.74408 7.77204 7.84607 7.86244 7.90724 7.92457 8.00231 8.02073 8.02681 8.06226 8.07806 8.10658 8.14698 8.16812 8.17755 8.28975 8.30721 8.31631 8.36574 8.42511 8.43891 8.48846 8.51964 8.55029 8.57349 10.60099 10.64583 10.90614 11.21681 11.39293 14.43338 14.50494 14.69778 14.83571 15.08756 17.51761 17.96177 18.06916 24.16704 24.23515 24.24044 24.35968 24.42377 24.44123 24.50083 24.51806 24.52977 25.12071 36.15242 50.46981 189.56537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.389820 -0.658070 -0.097173 -0.607638 -0.158784 0.226386 0.056640 0.583546 -0.671480 -0.610695 -0.426524 0.088287 -0.598034 0.154317 0.199221 0.156833 0.173679 0.125902 0.149601 0.123582 0.155143 0.156089 0.152478 0.142495 0.140911 0.155185 0.151281 0.157207 0.209365 0.149250 0.160593 0.149665 0.141936 0.158626 -0.00000 -1.7343 1.4134 0.0787 2.2387 -82.5883 -93.4467 -91.6921 0.6106 -0.9364 1.0794 6.6541 -4.2043 -2.4497 0.6106 -0.9364 1.0794 7.6624 0.5397 3.7480 -7.5056 0.8151 -3.9885 0.9254 -2.4704 -0.6431 -0.5639 -3718.7978 -1835.7436 -364.5474 9.6122 -13.7738 6.4005 12.8670 2.3219 0.9455 -936.9069 -671.8590 -357.3101 2.2565 -1.4624 -1.4303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-11-16T00:00:00.000 0 Single Point vernolate CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-922.160285 RMSD=3.017e-09 Dipole=0.816102,-0.3312073,0.0058881 Quadrupole=4.0283643,-2.1407809,-1.8875834,2.6106198,0.8517198,-0.6230445 PG=C01 [X(C10H21N1O1S1)] 0 -1.0108963971 -1.2088396878 -0.832683436 0 -1.0347669889 1.2335724419 0.2459604995 0 1.044854576 0.3397981998 -0.0001869467 0 1.9266992035 -0.741711475 -0.4395474252 0 1.6656145348 1.5329398227 0.5885082411 0 2.2470702874 -1.7535204961 0.6663487274 0 1.9558386745 2.6224558157 -0.4482880646 0 -0.3114872579 0.3190435007 -0.108277146 0 3.190800897 -2.853949275 0.1764146196 0 2.6237348908 3.8470726017 0.1812462222 0 -2.7877328364 -0.7779488285 -0.6881955802 0 -3.3612531285 -0.9685038001 0.7152766394 0 -4.8464386918 -0.5948622642 0.7697258867 0 2.8495397142 -0.2820742058 -0.8082998081 0 1.4803004835 -1.2493395388 -1.2979643222 0 2.5908185158 1.2160352608 1.0797254872 0 0.9985045422 1.9220717701 1.3592600575 0 2.6926400545 -1.2258918998 1.5167828325 0 1.3084830963 -2.1890237693 1.0209083924 0 2.5947205574 2.2096998789 -1.2374743241 0 1.0099287033 2.9055976433 -0.9184207607 0 2.7474071934 -3.4111266256 -0.654710656 0 4.1415660131 -2.437308052 -0.1718880234 0 3.4132114716 -3.5676612852 0.9733083545 0 2.8216030222 4.6184860138 -0.5670853236 0 1.985936715 4.288406088 0.9532235985 0 3.5785920154 3.5840779534 0.6484263485 0 -3.2857658316 -1.427913121 -1.4129227305 0 -2.897535696 0.2560794984 -1.0175434533 0 -3.2226227119 -2.0091839337 1.0260186143 0 -2.7953935076 -0.3434094607 1.4099066941 0 -5.4383853658 -1.2093505695 0.0834198248 0 -5.2497377138 -0.7369270901 1.7759567046 0 -4.9969586987 0.4535049086 0.4950466034