Gaussian 16 GINC-BELVIS25 APULGAR Optimization pyributicarb CONF22 gas EM64L-G16RevC.01 5-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 646 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H22N2O2S)] C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 308.2697999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7552,.546,2.7673;-.7227,.3827,.5862;-.8212,-4.9268,-1.3229;-.575,-1.5047,1.736;-.7509,-3.1939,.1647;2.4407,3.4018,-1.6041;1.1422,3.192,-.834;2.6676,4.8689,-1.9688;2.4013,2.5862,-2.9031;3.6172,2.9338,-.7366;.7878,1.9036,-.4394;.2839,4.2318,-.4898;-.3702,1.6798,.2751;-.8816,3.9938,.2261;-1.2205,2.7124,.6217;-.2077,-.2068,1.6732;-1.3322,-2.1399,.7191;-.0112,-2.3432,2.7808;-2.6044,-1.7164,.3849;-3.2724,-2.4272,-.6066;-1.3977,-3.8654,-.7619;-2.6782,-3.5171,-1.202;.4696,-5.2926,-.8744;1.8725,5.2619,-2.6049;2.7426,5.504,-1.0846;3.6036,4.9707,-2.5197;2.3008,1.5167,-2.7152;1.5645,2.8895,-3.5338;3.3214,2.7317,-3.4726;4.562,3.0726,-1.2658;3.666,3.4986,.195;3.5408,1.8785,-.4738;1.4184,1.0572,-.6808;.5134,5.2481,-.7768;-1.5302,4.8211,.482;-2.1216,2.5175,1.1874;-.4494,-3.3335,2.7067;-.235,-1.9189,3.7572;1.0707,-2.4236,2.6841;-3.0646,-.8729,.876;-4.2692,-2.1282,-.9022;-3.1726,-4.0941,-1.9702;.7516,-6.1627,-1.4615;.4741,-5.5541,.1848;1.1975,-4.4959,-1.0317; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4513694/Gau-10404.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4513694/" chk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/gas/CONF22/opt #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 pyributicarb CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6404 1.3796 1.3395 1.3318 1.4145 1.3504 1.418 1.4535 1.3252 1.3144 1.5243 1.5286 1.5342 1.5348 1.3933 1.3915 1.0915 1.0912 1.0909 1.0905 1.0909 1.0918 1.0918 1.0905 1.0902 1.3789 1.0828 1.3883 1.0808 1.3819 1.3832 1.0819 1.0816 1.3819 1.0855 1.0879 1.0892 1.3909 1.0791 1.3767 1.0819 1.3981 1.0805 1.0869 1.0911 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 119.9051 117.8725 122.8543 118.838 117.6576 119.0362 112.2728 109.4329 108.9937 108.1822 108.283 109.6431 119.1469 123.2043 117.647 112.1209 112.0591 109.7211 108.2204 107.2776 107.2096 112.1989 111.1874 110.4336 107.5503 107.3531 107.9269 110.5201 111.0542 112.1897 108.0292 107.4925 107.3714 120.6923 120.7712 118.5353 121.1505 120.3985 118.4509 118.9466 119.259 121.697 120.7921 119.6128 119.5944 118.0188 120.6094 121.3717 124.3991 124.7325 110.8638 114.9666 121.8495 123.1217 108.7011 109.8965 111.355 109.5131 109.1246 108.2296 117.2513 121.4749 121.2727 120.3709 119.7366 119.8884 119.4103 117.5419 123.0473 117.1526 122.1894 120.6548 105.8153 111.9387 111.991 109.3496 109.4943 108.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 84.5325 -98.9939 4.9282 -174.3287 0.8025 -179.4522 -179.4272 61.5378 -60.1883 -175.4413 3.8126 -4.9062 174.3477 121.3909 -61.3942 -49.2493 127.9656 177.4387 57.6014 -62.3139 -11.5339 -131.3713 108.7134 178.1627 0.9874 -179.9219 0.3475 179.4519 -1.0512 59.3151 -121.188 -60.581 118.9158 -60.7211 61.2097 -179.818 60.1389 -177.9303 -58.958 178.8995 -59.1697 59.8026 -60.7788 59.7167 179.4986 176.6118 -62.8927 56.8892 58.7182 179.2137 -61.0044 179.9612 -60.1584 60.0088 -57.6357 62.2448 -177.588 60.1951 -179.9245 -59.7573 179.0753 -0.5093 -0.4495 179.9659 -179.2619 0.7403 0.242 -179.7558 176.6034 0.2193 -3.8029 179.813 0.2042 179.8928 -179.798 -0.1094 -176.1433 3.9811 0.2298 -179.6459 -0.4375 179.4371 179.8738 -0.2516 -178.6093 1.0261 -1.6242 178.0112 0.9555 -179.7824 -178.6807 0.5814 0.236 179.5941 -179.0249 0.3331 179.3252 -0.0432 -0.9394 179.6921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 646 A 1018 669 2057.7669158722 45 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= 646 RedAO= T EigKep= 1.24D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 7.66D-07 NBFU= 644 Berny optimization. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00309 0.00315 0.00391 0.00440 0.00492 0.00870 0.01313 0.01483 0.01504 0.02060 0.02202 0.02210 0.02222 0.02224 0.02264 0.02267 0.02275 0.02277 0.02290 0.02312 0.02319 0.02326 0.02343 0.02361 0.02412 0.02461 0.02580 0.02655 0.05065 0.05310 0.05385 0.05425 0.05427 0.05561 0.05570 0.05679 0.06361 0.07144 0.07563 0.07747 0.10226 0.10743 0.14106 0.15152 0.15493 0.15523 0.15854 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16022 0.16033 0.16079 0.16250 0.16447 0.21651 0.21963 0.22728 0.23188 0.23533 0.23703 0.24001 0.24505 0.24713 0.24978 0.25040 0.25068 0.26550 0.27780 0.28997 0.29193 0.30130 0.30807 0.31729 0.34532 0.34601 0.34622 0.34655 0.34703 0.34725 0.34735 0.34750 0.34765 0.34833 0.34903 0.34989 0.35126 0.35282 0.35478 0.35727 0.35764 0.35792 0.35854 0.35978 0.36023 0.36079 0.37559 0.39606 0.41225 0.43015 0.43202 0.43817 0.43855 0.45673 0.47194 0.47585 0.48159 0.48356 0.48821 0.49890 0.50310 0.52328 0.54441 0.59249 0.60286 0.62280 0.63712 -5.40202798e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.13886 2.64464 2.56736 2.55142 2.70997 2.57410 2.70685 2.77782 2.52749 2.50410 2.90429 2.90803 2.92095 2.92159 2.64901 2.64406 2.06642 2.06606 2.06592 2.06412 2.06638 2.06794 2.06810 2.06570 2.06390 2.61372 2.04529 2.63866 2.04343 2.62170 2.62601 2.04865 2.04561 2.62569 2.05352 2.05965 2.06231 2.63936 2.03978 2.61519 2.04835 2.65082 2.04363 2.05699 2.06437 2.06399 2.09976 2.05404 2.15325 2.07554 2.04801 2.06575 1.96056 1.90979 1.90453 1.88843 1.88930 1.91069 2.08212 2.15014 2.05089 1.95074 1.95038 1.91196 1.89266 1.87798 1.87726 1.95172 1.93385 1.92343 1.88291 1.88050 1.88931 1.92345 1.93320 1.95172 1.89096 1.88273 1.87975 2.10308 2.12041 2.05962 2.11732 2.10036 2.06551 2.06816 2.08081 2.13184 2.10657 2.08781 2.08879 2.05665 2.09607 2.13038 2.16744 2.18412 1.93149 2.00516 2.12760 2.14939 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0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00016 -0.00014 -0.00003 -0.00000 -0.00005 -0.00006 0.00000 0.00000 -0.00000 -0.00034 -0.00036 -0.00001 -0.00003 0.00028 0.00030 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00034 0.00032 0.00033 0.00001 -0.00001 0.00000 0.00001 -0.00019 -0.00018 -0.00019 -0.00018 -0.00020 -0.00019 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 3.13885 2.64463 2.56741 2.55138 2.70999 2.57409 2.70684 2.77783 2.52749 2.50409 2.90428 2.90802 2.92095 2.92159 2.64902 2.64407 2.06643 2.06607 2.06592 2.06413 2.06638 2.06794 2.06810 2.06571 2.06390 2.61372 2.04529 2.63866 2.04343 2.62171 2.62601 2.04865 2.04561 2.62571 2.05352 2.05965 2.06231 2.63936 2.03978 2.61519 2.04835 2.65084 2.04363 2.05699 2.06436 2.06399 2.09974 2.05404 2.15328 2.07552 2.04802 2.06579 1.96053 1.90980 1.90453 1.88844 1.88931 1.91070 2.08213 2.15013 2.05089 1.95075 1.95038 1.91197 1.89265 1.87798 1.87725 1.95173 1.93386 1.92344 1.88290 1.88049 1.88931 1.92345 1.93321 1.95173 1.89095 1.88273 1.87974 2.10308 2.12040 2.05963 2.11731 2.10036 2.06551 2.06818 2.08080 2.13183 2.10657 2.08781 2.08880 2.05665 2.09607 2.13037 2.16743 2.18414 1.93148 2.00517 2.12762 2.14937 1.88762 1.91053 1.93311 1.92539 1.91130 1.89607 2.05247 2.10716 2.12350 2.09673 2.09085 2.09556 2.08393 2.04317 2.15607 2.04571 2.14464 2.09281 1.83521 1.93665 1.93661 1.92633 1.92849 1.90029 1.62097 -1.59305 -0.00157 -3.12637 -0.00540 3.13195 -3.13033 1.07007 -1.04500 -3.10540 0.01921 -0.08813 3.03648 2.24163 -0.94722 -0.77746 2.31688 3.08650 0.98815 -1.10215 -0.17193 -2.27029 1.92260 3.10645 0.01278 -3.14032 0.00580 3.13639 -0.01419 1.03869 -2.11189 -1.05157 2.08104 -1.06071 1.06402 -3.14050 1.04933 -3.10913 -1.03047 3.11844 -1.04002 1.03864 -1.05045 1.05087 3.14154 3.09148 -1.09038 1.00028 1.03601 3.13734 -1.05518 -3.13690 -1.04459 1.05227 -0.99834 1.09397 -3.09235 1.05658 -3.13429 -1.03743 3.12528 -0.00224 -0.00784 -3.13536 -3.13066 0.00981 0.00211 -3.14062 3.07643 0.00950 -0.07874 3.13751 0.00229 3.13912 -3.13820 -0.00136 -3.07131 0.08457 -0.00490 -3.13221 -0.00097 3.12604 -3.13781 -0.01080 -3.11304 0.03985 -0.02265 3.13023 0.01425 -3.13745 -3.13875 -0.00726 0.00237 3.13632 -3.12909 0.00486 3.13288 -0.00131 -0.01315 3.13585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001546 0.000493 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.244346e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.661 1.3995 1.3586 1.3502 1.4341 1.3622 1.4324 1.47 1.3375 1.3251 1.5369 1.5389 1.5457 1.546 1.4018 1.3992 1.0935 1.0933 1.0932 1.0923 1.0935 1.0943 1.0944 1.0931 1.0922 1.3831 1.0823 1.3963 1.0813 1.3873 1.3896 1.0841 1.0825 1.3895 1.0867 1.0899 1.0913 1.3967 1.0794 1.3839 1.0839 1.4028 1.0814 1.0885 1.0924 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.3071 117.6878 123.3719 118.9195 117.3421 118.3588 112.332 109.4229 109.1218 108.1992 108.249 109.4745 119.2968 123.1939 117.5074 111.7692 111.7483 109.5475 108.4415 107.6006 107.5588 111.8255 110.8014 110.2045 107.8829 107.7449 108.2496 110.2054 110.7645 111.8252 108.3438 107.8725 107.7017 120.4974 121.4905 118.0075 121.3132 120.3418 118.3449 118.4971 119.2214 122.1452 120.6977 119.6228 119.679 117.8371 120.0959 122.0617 124.1854 125.141 110.666 114.8874 121.9027 123.151 108.1521 109.4649 110.7597 110.3163 109.5093 108.6372 117.5981 120.7297 121.6689 120.1331 119.7973 120.067 119.3999 117.0642 123.5353 117.2108 122.8799 119.9079 105.1504 110.9626 110.9607 110.3702 110.4937 108.8772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 92.8837 -91.2673 -0.0883 -179.1278 -0.3067 179.4511 -179.3549 61.3103 -59.8737 -177.9068 1.1216 -5.0491 173.9792 128.42 -54.289 -44.5425 132.7485 176.8424 56.6165 -63.1491 -9.8705 -130.0964 110.138 177.9859 0.7328 -179.9272 0.3315 179.7128 -0.8022 59.5231 -120.9919 -60.2389 119.2461 -60.7726 60.9657 -179.936 60.1235 -178.1381 -59.0399 178.674 -59.5876 59.5106 -60.1869 60.2102 179.9965 177.1266 -62.4763 57.3099 59.3582 179.7553 -60.4585 -179.7333 -59.8527 60.2887 -57.2006 62.6799 -177.1786 60.5366 -179.5828 -59.4414 179.0658 -0.1274 -0.4483 -179.6415 -179.3741 0.5616 0.1195 -179.9448 176.2661 0.545 -4.5132 179.7658 0.1316 179.8589 -179.8053 -0.078 -175.9732 4.8465 -0.2821 -179.4624 -0.055 179.1081 -179.7822 -0.619 -178.3632 2.284 -1.2985 179.3487 0.817 -179.7628 -179.8367 -0.4165 0.1355 179.6974 -179.2831 0.2788 179.5005 -0.075 -0.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471986170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 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1.093235 2.713067 2.718180 4.682822 3.984605 5.897145 5.380759 6.219423 7.812621 9.398203 9.972412 9.542554 10.269361 10.634008 10.809152 11.481937 1.764617 1.763994 0.000000 5.994978 4.643559 7.804461 6.290967 6.676627 2.199472 2.780881 3.470282 1.092287 2.780892 2.774980 4.061932 4.032149 5.012286 5.018750 5.497028 6.367975 7.384066 6.611654 7.132807 7.168920 7.411005 7.945186 3.780890 4.344736 3.713980 0.000000 6.954889 5.380569 8.980897 7.353946 7.843160 2.187549 2.766234 2.762501 1.093480 3.485568 3.368800 3.583011 4.472555 4.647387 5.038551 6.452577 7.355484 8.590302 7.294768 7.734817 8.232013 8.204960 9.324000 2.568407 3.779972 3.092540 1.767009 0.000000 7.314486 6.229377 9.507817 7.957129 8.434554 2.180613 3.472799 2.711190 1.094307 2.766260 4.063742 4.540045 5.394271 5.773550 6.150474 7.056861 8.113762 9.005241 8.325559 8.839516 8.919763 9.137725 9.600994 3.058171 3.722453 2.465313 1.766127 1.772754 0.000000 6.338736 6.255766 10.111593 7.711240 8.684139 2.180982 3.469676 2.711634 2.767039 1.094390 4.064504 4.526391 5.383763 5.755504 6.133646 6.660122 8.297933 8.467246 8.786298 9.619639 9.488438 9.965376 9.931248 3.725642 3.051147 2.470406 3.122564 3.773792 2.557693 0.000000 5.072153 5.427964 10.033113 6.890662 8.287783 2.187111 2.757093 2.764763 3.484880 1.093122 3.366497 3.552140 4.447167 4.607219 5.000536 5.687897 7.691613 7.601092 8.155893 9.174972 9.243509 9.698464 9.888986 3.779841 2.566336 3.101765 3.788676 4.338175 3.773351 1.773584 0.000000 4.735603 4.677788 8.537522 5.971000 6.991797 2.199676 2.776102 3.471017 2.781593 1.092168 2.774675 4.045856 4.016466 4.990363 4.996657 4.968556 6.602497 6.706560 7.188966 8.089853 7.872611 8.421412 8.345040 4.345782 3.777826 3.718125 2.591600 3.790468 3.122499 1.767532 1.764586 0.000000 3.720737 2.575157 6.777413 4.190222 5.121427 2.751049 2.172897 4.252961 2.913722 2.921881 1.082321 3.392978 2.119047 3.854043 3.384122 3.249494 4.571931 5.268009 4.968224 5.835403 5.922949 6.285629 6.877976 4.681770 4.686701 4.886636 2.299473 3.440073 3.812021 3.819134 3.449185 2.309684 0.000000 5.950267 5.228963 10.602258 7.346870 8.798690 2.809099 2.157677 2.509958 3.916674 3.898967 3.385303 1.081334 3.831359 2.133706 3.386390 6.073878 7.829524 8.489511 7.637305 8.512492 9.522402 9.436201 10.956678 2.293647 2.280653 3.581204 4.581242 3.790944 4.660883 4.645354 3.758353 4.564970 4.307897 0.000000 5.314690 4.542153 10.137582 6.503004 8.169756 4.731746 3.412068 4.889974 5.681289 5.655652 3.856810 2.149747 3.365984 1.084097 2.144333 5.319970 6.976008 7.651953 6.533519 7.481152 8.893868 8.636328 10.649803 4.639605 4.625769 5.980346 6.006327 5.452447 6.633844 6.611332 5.404397 5.980402 4.938132 2.445583 0.000000 3.715938 2.630398 8.043258 4.259750 5.980040 5.451040 3.915111 6.236434 6.132540 6.104643 3.398530 3.413583 2.145378 2.167913 1.082488 3.283970 4.698678 5.430148 4.239737 5.335389 6.743861 6.523796 8.585333 6.187363 6.174670 7.286765 6.002536 6.036523 7.203941 7.180018 5.984827 5.972200 4.260070 4.291670 2.501163 0.000000 4.104513 4.318158 4.289516 2.082532 2.492704 8.719915 7.736561 10.145922 8.895936 8.487244 6.376243 8.321911 5.629551 7.751549 6.418898 3.321679 2.485873 1.086678 3.622241 4.502387 3.591638 4.512680 4.093378 10.540303 10.303659 10.852995 8.051957 9.271263 9.728882 9.352513 8.584498 7.585047 6.048325 9.389347 8.485501 6.161756 0.000000 2.857249 3.980337 5.920732 2.101538 3.824031 8.211882 7.130961 9.520578 8.693451 7.912519 5.898597 7.539639 5.049888 6.885428 5.625339 2.708989 3.250325 1.089919 4.178238 5.385459 5.044365 5.770610 5.750346 9.962551 9.497802 10.291792 8.004150 9.114035 9.561686 8.848726 7.792890 7.123471 5.781659 8.558609 7.526246 5.313963 1.786404 0.000000 3.035984 3.968320 5.141252 2.118725 3.222817 7.640901 6.823171 9.064061 7.947470 7.163548 5.529675 7.542169 5.052161 7.189925 5.997450 2.773360 3.142928 1.091327 4.434586 5.500661 4.514968 5.556662 4.657202 9.605578 9.164205 9.693708 7.138573 8.495360 8.695250 7.976234 7.195115 6.228427 5.098633 8.568264 8.014576 5.984551 1.778753 1.771768 0.000000 4.445710 2.531294 5.155621 2.713693 3.366679 7.194395 5.873157 8.381999 7.276064 7.712835 4.727705 6.015957 3.563337 5.137373 3.817437 2.969284 2.151384 3.954976 1.079405 2.167684 3.805512 3.397230 5.963232 8.361429 8.636940 9.284272 6.681395 7.177163 8.318752 8.708814 7.919226 7.165892 4.946015 7.033146 5.680434 3.329562 4.128083 4.248111 4.806841 0.000000 6.784700 4.554724 4.485108 4.610234 3.854460 8.597692 7.462538 9.774330 8.261119 9.291682 6.381603 7.697004 5.498569 6.966769 5.825619 5.176375 3.371777 5.698721 2.151812 1.083938 3.372433 2.143175 5.740636 9.593659 10.238805 10.585621 7.587742 7.962647 9.226074 10.171489 9.717886 8.725405 6.427416 8.643563 7.477251 5.455440 5.469519 6.225566 6.494790 2.502136 0.000000 7.782428 5.764839 2.569960 5.244017 3.364523 9.528202 8.670419 10.863099 8.924974 10.006645 7.463717 9.245558 6.888892 8.772125 7.605764 6.149855 3.815403 5.996908 3.408578 2.170172 2.156386 1.081441 4.000052 10.807801 11.456703 11.507203 8.044998 8.767245 9.727139 10.741574 10.583068 9.259449 7.141913 10.228328 9.465126 7.433094 5.468762 6.806607 6.560544 4.321169 2.514241 0.000000 8.114935 7.188938 2.014276 5.859203 3.731492 10.330682 9.877786 11.851204 9.736084 10.165498 8.562350 10.880686 8.402301 10.741273 9.561519 6.939275 5.067717 5.757112 5.905041 5.590032 3.247861 4.362152 1.088512 12.177240 12.421640 12.245095 8.655306 10.045647 10.255235 10.670163 10.749458 9.148165 7.776688 11.898683 11.668062 9.636712 5.091123 6.775270 5.646531 6.964714 6.498813 4.467085 0.000000 6.769214 6.197558 2.090646 4.494142 2.663924 9.863342 9.231024 11.393407 9.526370 9.633921 7.852085 10.130554 7.503987 9.849068 8.588452 5.693977 3.921137 4.138438 4.950685 4.972674 2.704149 4.019842 1.092416 11.765165 11.827627 11.893947 8.485333 9.885804 10.161468 10.264765 10.060665 8.608979 7.167722 11.186936 10.731011 8.555147 3.380943 5.098540 4.102461 5.936960 5.984008 4.485732 1.790544 0.000000 6.525289 5.667831 2.090467 4.494908 2.648640 8.625800 8.193663 10.157063 8.123624 8.403139 6.883277 9.239749 6.812953 9.175361 8.043164 5.410607 3.904712 4.530772 4.940819 4.961345 2.694156 4.007871 1.092214 10.539021 10.692136 10.558361 7.048603 8.513211 8.664457 8.931596 8.964955 7.377414 6.060185 10.250593 10.142382 8.222366 4.142219 5.608891 4.286333 5.928486 5.975376 4.475736 1.791720 1.777181 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3271,-2.4879,-1.4877;-.0354,-.7066,.4709;-5.0605,2.0568,-.2542;-1.9194,-1.3502,-.5508;-3.4769,.3778,-.347;4.3005,1.4288,-.4794;3.4807,.3735,.2797;5.787,1.4117,-.0818;3.7356,2.835,-.1752;4.2022,1.1511,-1.9971;2.1049,.2661,.0334;4.0413,-.5077,1.2108;1.347,-.6876,.6883;3.2613,-1.4607,1.869;1.8992,-1.5619,1.6132;-.5664,-1.4987,-.4968;-2.6479,-.4526,.295;-2.6661,-2.0228,-1.6235;-2.5355,-.4939,1.6793;-3.3134,.3999,2.4186;-4.2154,1.2104,.3722;-4.1707,1.2735,1.7728;-5.108,2.012,-1.6868;5.9248,1.626,.9816;6.2547,.4488,-.304;6.3254,2.1779,-.6459;2.6918,2.9287,-.4831;3.7908,3.0525,.895;4.3107,3.5972,-.7099;4.7844,1.8907,-2.5553;4.59,.1572,-2.2352;3.1706,1.1989,-2.3527;1.6059,.9111,-.6782;5.0979,-.4645,1.4365;3.7245,-2.1314,2.5837;1.2765,-2.3015,2.1001;-3.725,-1.8345,-1.4684;-2.4634,-3.0932,-1.5912;-2.3673,-1.6407,-2.6011;-1.8607,-1.1876,2.1574;-3.2508,.4011,3.5007;-4.7963,1.9801,2.301;-5.8332,2.7722,-1.9713;-5.4309,1.0287,-2.0365;-4.1297,2.2365,-2.1174; 0.3860807 0.1185816 0.1116442 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= 660 660 660 660 660 MxSgAt= 45 MxSgA2= 45. 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.65D-07 NBFU= 644 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= 654 654 654 654 654 MxSgAt= 45 MxSgA2= 45. 1 -6.18018167e-01 6.21179333e-01 6.22914281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 6 6 6 6 6 6 6 6 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 1 0.009793419 0.008429525 0.011309424 -0.008810830 -0.004156633 -0.009277921 -0.002020416 -0.009459567 -0.008854786 -0.000418705 -0.001318811 0.003045841 0.011163126 -0.003501806 0.003052578 0.000357861 0.000941526 -0.000338726 0.000475232 0.000131243 -0.000403452 0.001342142 0.004818901 -0.001483860 0.000506600 -0.003325727 -0.004565224 0.004450853 -0.001946190 0.002569376 0.002633542 -0.004595072 -0.002166006 0.000819083 0.005848519 -0.001277354 0.001523254 0.007613685 -0.002603998 -0.003091841 0.004191410 0.001381695 -0.005318734 -0.000565042 0.002082698 0.000103752 -0.003763990 0.002676029 -0.004560212 0.002127374 0.000461600 0.001867538 -0.006364961 0.006106396 -0.003619147 0.003479175 0.001583842 -0.005540692 0.002141218 -0.001275833 -0.007700996 0.004628615 -0.000692539 -0.002907866 -0.002483159 -0.003893759 0.011571913 -0.005349758 0.002207037 -0.001289178 0.000141717 -0.000791842 -0.000084633 0.000594499 0.001453476 0.001579034 -0.000078278 -0.000879796 -0.000171199 -0.001237531 0.000651092 -0.001585260 0.000919589 -0.000722774 0.001670935 0.000415140 -0.000745397 0.001483705 0.000499872 -0.001246182 -0.000290506 0.001171294 0.001503083 -0.000535768 -0.001419645 0.000171811 -0.000897634 -0.000573577 0.000962091 -0.000027054 0.000415842 0.000028199 -0.000985723 0.001257547 0.000414274 -0.000240409 -0.001405128 0.000573025 -0.000949725 -0.001277780 -0.000878874 -0.000410524 0.000942806 0.001406490 0.001857010 0.000054471 -0.000606461 0.001261346 0.001374423 0.000488021 -0.001484424 0.000453823 -0.000453066 0.000654842 -0.001143785 -0.000660393 -0.000492209 -0.001338796 -0.001455975 -0.001528733 0.000413370 0.001671057 -0.000152769 0.002299654 -0.000524916 0.011571913 0.003479400 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1357.63460047622 -1357.63460209069 -0.000001614471 -1357.63460209401 -0.000000003316 -1357.63460210720 -0.000000013188 -1357.63460210798 -0.000000000778 -1357.63460210821 -0.000000000235 -1357.63460210841 -0.000000000199 -1357.63460210843 -0.000000000026 -1357.63460211 8 1.352896071418e+03 -7.250459982214e+03 2.504628453138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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) PT128381.400S Mon Dec 5 17:32:37 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C 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 H -0.577782 0.233155 -0.159182 0.435188 -0.140424 0.395466 0.450505 -0.484419 -0.538786 -0.540361 -0.171159 -0.170843 -0.397842 -0.549060 0.293224 -0.300688 -0.952180 -0.217889 0.882552 -0.364423 -0.141147 0.129525 -0.221119 0.140492 0.141635 0.146590 0.134562 0.143155 0.137389 0.136138 0.148636 0.140003 0.107560 0.122293 0.123780 0.118924 0.148494 0.187142 0.175256 0.126820 0.134454 0.135005 0.155046 0.148835 0.155477 -0.00000 -88.79847 -19.18249 -19.16798 -14.37306 -14.32324 -10.31526 -10.27937 -10.26501 -10.24006 -10.22753 -10.20531 -10.20418 -10.19465 -10.18968 -10.18873 -10.18793 -10.18073 -10.17891 -10.17701 -10.17472 -10.16133 -10.16130 -10.15908 -7.88643 -5.85041 -5.84542 -5.84104 -1.11162 -1.09122 -0.99606 -0.94142 -0.87054 -0.82413 -0.82155 -0.79153 -0.77064 -0.74897 -0.74054 -0.72552 -0.70205 -0.69069 -0.68875 -0.66285 -0.63272 -0.62911 -0.62685 -0.58490 -0.57467 -0.53690 -0.53156 -0.51778 -0.51237 -0.50244 -0.49298 -0.48579 -0.48033 -0.46508 -0.46418 -0.45392 -0.44607 -0.44447 -0.43742 -0.42646 -0.42375 -0.41463 -0.41232 -0.40602 -0.40380 -0.40013 -0.38821 -0.38148 -0.37889 -0.37195 -0.36963 -0.36268 -0.35431 -0.34673 -0.33569 -0.33448 -0.32553 -0.30987 -0.29604 -0.29243 -0.25771 -0.25717 -0.24774 -0.22855 -0.21831 -0.05056 -0.02598 -0.01914 -0.01359 -0.00544 -0.00484 0.00268 0.00776 0.01483 0.01880 0.02367 0.02737 0.02968 0.03134 0.03668 0.04051 0.04148 0.04809 0.05314 0.05364 0.05607 0.05859 0.06235 0.06548 0.06760 0.07136 0.07376 0.07941 0.08170 0.08662 0.08897 0.09142 0.09722 0.10050 0.10327 0.10632 0.10751 0.10932 0.11391 0.11793 0.11964 0.12132 0.12813 0.13170 0.13278 0.13368 0.13524 0.14023 0.14154 0.14548 0.14733 0.14891 0.15134 0.15288 0.15751 0.15963 0.16356 0.16671 0.16867 0.17277 0.17719 0.17813 0.18086 0.18332 0.18411 0.18947 0.18954 0.19032 0.19385 0.19739 0.19792 0.20168 0.20649 0.20672 0.20847 0.21277 0.21723 0.21803 0.21956 0.21984 0.22313 0.22657 0.22913 0.23159 0.23656 0.23896 0.23969 0.24153 0.24756 0.24851 0.25150 0.25456 0.25520 0.25637 0.25870 0.26370 0.26626 0.26665 0.27074 0.27465 0.27772 0.28014 0.28466 0.28756 0.29212 0.29259 0.29846 0.30229 0.30334 0.30599 0.31068 0.31573 0.31806 0.32196 0.32398 0.32479 0.32747 0.33679 0.34120 0.34369 0.35087 0.35179 0.35945 0.36611 0.36726 0.37431 0.37929 0.38015 0.38921 0.39507 0.40223 0.40498 0.40965 0.41623 0.41991 0.42198 0.42491 0.43424 0.43871 0.44564 0.45445 0.45972 0.46783 0.47345 0.47540 0.48236 0.49941 0.50042 0.50639 0.51405 0.51942 0.52508 0.53082 0.53664 0.53917 0.54342 0.54515 0.55250 0.55573 0.55877 0.56476 0.57079 0.58012 0.58090 0.59126 0.59739 0.60230 0.60654 0.61220 0.61874 0.61945 0.62901 0.63251 0.63511 0.63785 0.64780 0.65296 0.65760 0.65904 0.66267 0.66820 0.67185 0.67315 0.68004 0.68394 0.68557 0.69357 0.70281 0.70478 0.70990 0.71316 0.71468 0.72209 0.72466 0.72632 0.73233 0.73497 0.73919 0.74180 0.74941 0.75673 0.76428 0.77174 0.77494 0.77705 0.78557 0.78736 0.79351 0.80258 0.80804 0.81187 0.81808 0.82438 0.83243 0.83927 0.84529 0.85303 0.85709 0.86196 0.86829 0.87008 0.88561 0.88996 0.90284 0.91269 0.91992 0.92840 0.93505 0.94167 0.94200 0.95721 0.95808 0.97522 0.98439 0.98581 1.00096 1.00677 1.00778 1.01728 1.02387 1.02822 1.04136 1.04655 1.05095 1.06338 1.06561 1.07226 1.08284 1.09299 1.10356 1.11392 1.11883 1.12828 1.13586 1.13954 1.14966 1.15555 1.16284 1.17625 1.18374 1.19165 1.20945 1.22833 1.23436 1.24672 1.24953 1.25610 1.26315 1.30844 1.31162 1.32031 1.34440 1.35227 1.37346 1.40078 1.40854 1.41257 1.42872 1.43707 1.43922 1.44365 1.44886 1.45759 1.46856 1.47524 1.48406 1.48987 1.49546 1.50183 1.50481 1.50917 1.51595 1.52883 1.53463 1.53803 1.54467 1.54774 1.56244 1.56571 1.56939 1.57509 1.57845 1.58483 1.58765 1.59602 1.60635 1.60817 1.61488 1.61951 1.63264 1.64111 1.64655 1.65469 1.65646 1.65950 1.66577 1.67433 1.67751 1.68544 1.69385 1.69857 1.70752 1.71252 1.72898 1.73584 1.74635 1.75166 1.75744 1.76273 1.76564 1.77778 1.78070 1.78842 1.79383 1.80041 1.80877 1.81836 1.82600 1.84010 1.84205 1.85684 1.86620 1.87807 1.89092 1.89407 1.91243 1.91812 1.92571 1.93808 1.93914 1.94707 1.95362 1.95751 1.97185 1.98052 1.99278 1.99562 2.00259 2.00542 2.01437 2.02002 2.03752 2.04327 2.06533 2.07369 2.07811 2.08583 2.08964 2.09541 2.10127 2.11191 2.11860 2.13549 2.14983 2.16792 2.17093 2.18075 2.18468 2.20752 2.20909 2.22457 2.23962 2.24760 2.25279 2.28520 2.29940 2.31165 2.32430 2.34451 2.36637 2.39853 2.40529 2.42008 2.43315 2.43920 2.44263 2.45536 2.46312 2.47824 2.49074 2.49531 2.50556 2.51376 2.51448 2.52153 2.52425 2.53037 2.53817 2.54581 2.55000 2.56444 2.57320 2.57534 2.58709 2.59573 2.60726 2.61606 2.62290 2.63136 2.64476 2.65290 2.66205 2.66889 2.68657 2.69686 2.70701 2.71080 2.72017 2.72397 2.72835 2.73684 2.75038 2.75662 2.75811 2.76228 2.77443 2.77690 2.79517 2.80474 2.80675 2.82057 2.82322 2.82428 2.83750 2.84519 2.85744 2.87086 2.87362 2.87796 2.89774 2.90010 2.91591 2.92544 2.95059 2.96355 2.96857 3.02142 3.03274 3.04128 3.05070 3.06621 3.07004 3.07844 3.09400 3.12100 3.12687 3.14329 3.14894 3.16127 3.20038 3.21501 3.23048 3.23738 3.25467 3.27791 3.28234 3.33377 3.35966 3.40854 3.41531 3.43867 3.46059 3.46984 3.50954 3.53627 3.56272 3.57717 3.60903 3.64117 3.70405 3.72080 3.76557 3.76743 3.77108 3.78697 3.79071 3.79443 3.80539 3.82043 3.84479 3.86164 3.86654 3.90856 3.97281 3.99359 4.01460 4.02386 4.02993 4.04196 4.07171 4.14306 4.17109 4.17674 4.21813 4.27541 4.27965 4.42801 4.43277 4.49361 4.83650 4.85799 4.95481 5.00895 5.16185 5.23749 5.39522 5.46177 5.79477 5.85690 8.07523 17.38332 17.46761 17.60765 23.63648 23.66653 23.70543 23.81671 23.89883 23.90995 23.94961 23.96354 23.96541 23.97085 23.97589 23.98397 23.99380 24.07023 24.08886 24.10655 24.14677 24.19895 35.55392 35.70424 49.94845 49.96113 189.26529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C 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 H -0.554907 0.220065 -0.172979 0.363879 -0.153421 0.377917 0.448476 -0.474526 -0.536653 -0.535271 -0.162613 -0.152144 -0.485357 -0.602949 0.368505 -0.268449 -0.810536 -0.251744 0.946242 -0.463809 -0.153840 0.130171 -0.217293 0.140975 0.142089 0.147185 0.135441 0.143357 0.138134 0.137337 0.149030 0.138534 0.110005 0.124121 0.126049 0.123179 0.152720 0.187005 0.176478 0.132047 0.136509 0.136531 0.156790 0.150332 0.157388 -0.00000 -5.07783595e-01 6.91071639e-01 5.59057704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2907 1.7565 1.4210 2.6020 -130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216 8.8452 -9.6486 0.8034 3.7826 4.7247 -8.7216 -14.7680 19.1246 14.3624 -17.4039 8.4730 -21.5244 -44.4068 8.6372 5.7146 -10.0574 -10102.4458 -2385.2994 -1607.3660 -52.3599 212.2110 -21.3424 -62.3140 -4.1024 -27.6739 -2057.9388 -1831.9304 -631.0189 -65.6536 54.3561 -80.1686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1357.6346021 7.458E-9 4.767E-6 2.4020805,6.9171487,-9.3192292,-1.365313,-3.9429719,-4.7096521 C01 [X(C18H22N2O2S1)] -0.4781063 -0.4642092 -0.7771061 0.000001063 0.000002804 0.000003301 -0.000000766 0.000015562 -0.000013177 0.000000983 0.000011409 0.000010577 0.000009318 -0.000014818 -0.000006807 -0.000001838 0.000001283 -0.000003010 0.000004099 -0.000002570 -0.000004539 0.000002564 0.000001902 -0.000000793 -0.000005494 -0.000001727 0.000002054 -0.000001329 0.000000992 0.000001873 -0.000000709 -0.000000105 0.000000164 0.000002731 -0.000001384 0.000001303 0.000003868 0.000004619 -0.000003715 -0.000004873 -0.000023695 0.000002423 -0.000004176 0.000002078 0.000001583 -0.000001285 0.000002212 0.000003165 0.000004912 0.000003313 0.000009682 -0.000000494 -0.000002773 0.000007737 -0.000003696 0.000005531 -0.000002438 0.000000183 0.000004114 0.000002619 -0.000003028 -0.000001558 -0.000001366 0.000015262 -0.000019814 -0.000001948 -0.000007033 0.000001301 -0.000003381 -0.000007227 0.000002220 -0.000003762 -0.000002919 0.000001271 -0.000001182 -0.000001581 0.000001800 0.000001992 0.000001431 -0.000000401 -0.000001420 -0.000000722 -0.000003048 -0.000000613 -0.000002591 0.000000268 -0.000002148 0.000001284 -0.000000253 -0.000001723 0.000001971 0.000000590 -0.000001864 0.000000532 0.000001010 0.000001924 0.000000564 -0.000001814 0.000000139 0.000000273 -0.000000913 -0.000001434 0.000002079 0.000002890 -0.000001803 -0.000000716 0.000000380 0.000000527 -0.000001333 0.000000378 0.000000908 0.000001437 -0.000001294 -0.000001142 -0.000001427 0.000000950 0.000004563 0.000003595 0.000001825 0.000000401 -0.000002388 0.000001951 -0.000000322 -0.000001043 0.000000759 -0.000000172 -0.000002655 0.000001436 -0.000000708 -0.000000341 -0.000001156 -0.000000784 -0.000000516 -0.000000114 0.000003522 0.000002029 0.000002591 -0.000000207 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7649,.4973,2.8254;-.5835,.3309,.5244;-.9566,-5.1824,-1.1719;-.5474,-1.5657,1.7114;-.7893,-3.351,.2258;2.4481,3.5501,-1.6458;1.1723,3.269,-.8363;2.6288,5.0475,-1.9511;2.3829,2.7881,-2.989;3.6761,3.0688,-.8392;.8614,1.9487,-.4825;.2943,4.2743,-.4166;-.2702,1.6694,.2621;-.8479,3.9755,.3289;-1.1437,2.6636,.6786;-.1487,-.264,1.6658;-1.2993,-2.1965,.6681;-.0629,-2.4196,2.8055;-2.4968,-1.667,.2029;-3.1734,-2.3745,-.7932;-1.4517,-4.0138,-.7112;-2.6577,-3.5667,-1.2708;.2821,-5.6461,-.6176;1.7991,5.4438,-2.5429;2.715,5.6399,-1.0362;3.546,5.1953,-2.5273;2.305,1.7088,-2.8402;1.5181,3.1093,-3.5762;3.2861,2.9795,-3.5764;4.5961,3.2651,-1.3983;3.7384,3.5899,.1197;3.6316,1.9973,-.6326;1.4985,1.1218,-.7684;.4894,5.3086,-.6648;-1.5083,4.7764,.6418;-2.0153,2.4085,1.2678;-.5288,-3.3961,2.7044;-.3293,-1.9703,3.7621;1.0222,-2.5271,2.7608;-2.8777,-.7363,.5952;-4.1089,-1.9919,-1.1848;-3.1466,-4.1527,-2.0371;.4926,-6.5809,-1.134;.1892,-5.8179,.4572;1.0828,-4.924,-.7922; Gaussian 16 GINC-BELVIS25 APULGAR Optimization pyributicarb CONF22 gas EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7649,.4973,2.8254;-.5835,.3309,.5244;-.9566,-5.1824,-1.1719;-.5474,-1.5657,1.7114;-.7893,-3.351,.2258;2.4481,3.5501,-1.6458;1.1723,3.269,-.8363;2.6288,5.0475,-1.9511;2.3829,2.7881,-2.989;3.6761,3.0688,-.8392;.8614,1.9487,-.4825;.2943,4.2743,-.4166;-.2702,1.6694,.2621;-.8479,3.9755,.3289;-1.1437,2.6636,.6786;-.1487,-.264,1.6658;-1.2993,-2.1965,.6681;-.0629,-2.4196,2.8055;-2.4968,-1.667,.2029;-3.1734,-2.3745,-.7932;-1.4517,-4.0138,-.7112;-2.6577,-3.5667,-1.2708;.2821,-5.6461,-.6176;1.7991,5.4438,-2.5429;2.715,5.6399,-1.0362;3.546,5.1953,-2.5273;2.305,1.7088,-2.8402;1.5181,3.1093,-3.5762;3.2861,2.9795,-3.5764;4.5961,3.2651,-1.3983;3.7384,3.5899,.1197;3.6315,1.9973,-.6326;1.4985,1.1218,-.7684;.4894,5.3086,-.6648;-1.5083,4.7764,.6418;-2.0153,2.4085,1.2678;-.5288,-3.3961,2.7044;-.3293,-1.9703,3.7621;1.0222,-2.5271,2.7608;-2.8777,-.7363,.5952;-4.1089,-1.9919,-1.1848;-3.1466,-4.1527,-2.0371;.4926,-6.5809,-1.134;.1892,-5.8179,.4572;1.0828,-4.924,-.7922; Optimization pyributicarb CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/gas/CONF22/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.661 1.3995 1.3586 1.3502 1.4341 1.3622 1.4324 1.47 1.3375 1.3251 1.5369 1.5389 1.5457 1.546 1.4018 1.3992 1.0935 1.0933 1.0932 1.0923 1.0935 1.0943 1.0944 1.0931 1.0922 1.3831 1.0823 1.3963 1.0813 1.3873 1.3896 1.0841 1.0825 1.3895 1.0867 1.0899 1.0913 1.3967 1.0794 1.3839 1.0839 1.4028 1.0814 1.0885 1.0924 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.3071 117.6878 123.3719 118.9195 117.3421 118.3588 112.332 109.4229 109.1218 108.1992 108.249 109.4745 119.2968 123.1939 117.5074 111.7692 111.7483 109.5475 108.4415 107.6006 107.5588 111.8255 110.8014 110.2045 107.8829 107.7449 108.2496 110.2054 110.7645 111.8252 108.3438 107.8725 107.7017 120.4974 121.4905 118.0075 121.3132 120.3418 118.3449 118.4971 119.2214 122.1452 120.6977 119.6228 119.679 117.8371 120.0959 122.0617 124.1854 125.141 110.666 114.8874 121.9027 123.151 108.1521 109.4649 110.7597 110.3163 109.5093 108.6372 117.5981 120.7297 121.6689 120.1331 119.7973 120.067 119.3999 117.0642 123.5353 117.2108 122.8799 119.9079 105.1504 110.9626 110.9607 110.3702 110.4937 108.8772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 92.8837 -91.2673 -0.0883 -179.1278 -0.3067 179.4511 -179.3549 61.3103 -59.8737 -177.9068 1.1216 -5.0491 173.9792 128.42 -54.289 -44.5425 132.7485 176.8424 56.6165 -63.1491 -9.8705 -130.0964 110.138 177.9859 0.7328 -179.9272 0.3315 179.7128 -0.8022 59.5231 -120.9919 -60.2389 119.2461 -60.7726 60.9657 -179.936 60.1235 -178.1381 -59.0399 178.674 -59.5876 59.5106 -60.1869 60.2102 179.9965 177.1266 -62.4763 57.3099 59.3582 179.7553 -60.4585 -179.7333 -59.8527 60.2887 -57.2006 62.6799 -177.1786 60.5366 -179.5828 -59.4414 179.0658 -0.1274 -0.4483 -179.6415 -179.3741 0.5616 0.1195 -179.9448 176.2661 0.545 -4.5132 179.7658 0.1316 179.8589 -179.8053 -0.078 -175.9732 4.8465 -0.2821 -179.4624 -0.055 179.1081 -179.7822 -0.619 -178.3632 2.284 -1.2985 179.3487 0.817 -179.7628 -179.8367 -0.4165 0.1355 179.6974 -179.2831 0.2788 179.5005 -0.075 -0.7526 179.6719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00139 0.00207 0.00268 0.00373 0.00476 0.00509 0.00658 0.00764 0.01008 0.01213 0.01496 0.01547 0.01572 0.01719 0.01726 0.01765 0.02174 0.02224 0.02249 0.02310 0.02411 0.02497 0.02509 0.02594 0.02858 0.03005 0.03243 0.04371 0.04499 0.04549 0.04608 0.04620 0.04694 0.04784 0.04839 0.05304 0.05964 0.06018 0.06024 0.07158 0.08366 0.08495 0.10578 0.10750 0.11435 0.11582 0.11712 0.11898 0.11940 0.12067 0.12335 0.12579 0.12848 0.12888 0.13149 0.13620 0.14611 0.14760 0.14765 0.15829 0.16766 0.17800 0.17866 0.18094 0.18139 0.18201 0.18535 0.18585 0.18790 0.19131 0.19211 0.19903 0.20449 0.20909 0.21361 0.21949 0.23409 0.25566 0.25644 0.26629 0.26758 0.27111 0.27416 0.28114 0.29554 0.31851 0.32337 0.32701 0.32966 0.33069 0.33102 0.33250 0.33306 0.33360 0.33490 0.33518 0.33638 0.33914 0.34095 0.34105 0.34215 0.34286 0.34571 0.35302 0.35552 0.35579 0.35714 0.36109 0.36302 0.36437 0.36660 0.36941 0.37184 0.37594 0.40641 0.41510 0.43215 0.45210 0.46662 0.47006 0.47038 0.47918 0.48525 0.50527 0.51171 0.53004 0.58370 0.59062 Angle between quadratic step and forces= 79.21 degrees. 1 2 3 0.00182731 0.00000136 0.00000000 0.00000101 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.13886 2.64464 2.56736 2.55142 2.70997 2.57410 2.70685 2.77782 2.52749 2.50410 2.90429 2.90803 2.92095 2.92159 2.64901 2.64406 2.06642 2.06606 2.06592 2.06412 2.06638 2.06794 2.06810 2.06570 2.06390 2.61372 2.04529 2.63866 2.04343 2.62170 2.62601 2.04865 2.04561 2.62569 2.05352 2.05965 2.06231 2.63936 2.03978 2.61519 2.04835 2.65082 2.04363 2.05699 2.06437 2.06399 2.09976 2.05404 2.15325 2.07554 2.04801 2.06575 1.96056 1.90979 1.90453 1.88843 1.88930 1.91069 2.08212 2.15014 2.05089 1.95074 1.95038 1.91196 1.89266 1.87798 1.87726 1.95172 1.93385 1.92343 1.88291 1.88050 1.88931 1.92345 1.93320 1.95172 1.89096 1.88273 1.87975 2.10308 2.12041 2.05962 2.11732 2.10036 2.06551 2.06816 2.08081 2.13184 2.10657 2.08781 2.08879 2.05665 2.09607 2.13038 2.16744 2.18412 1.93149 2.00516 2.12760 2.14939 1.88761 1.91052 1.93312 1.92538 1.91130 1.89608 2.05247 2.10713 2.12352 2.09672 2.09086 2.09557 2.08392 2.04316 2.15610 2.04571 2.14466 2.09279 1.83522 1.93666 1.93663 1.92632 1.92848 1.90027 1.62113 -1.59292 -0.00154 -3.12637 -0.00535 3.13201 -3.13033 1.07007 -1.04499 -3.10506 0.01958 -0.08812 3.03651 2.24135 -0.94752 -0.77741 2.31690 3.08648 0.98814 -1.10216 -0.17227 -2.27061 1.92227 3.10644 0.01279 -3.14032 0.00579 3.13658 -0.01400 1.03887 -2.11171 -1.05137 2.08124 -1.06068 1.06405 -3.14048 1.04935 -3.10910 -1.03044 3.11845 -1.04000 1.03866 -1.05046 1.05087 3.14153 3.09144 -1.09042 1.00025 1.03600 3.13732 -1.05520 -3.13694 -1.04463 1.05224 -0.99834 1.09397 -3.09235 1.05656 -3.13431 -1.03745 3.12529 -0.00222 -0.00782 -3.13534 -3.13067 0.00980 0.00209 -3.14063 3.07642 0.00951 -0.07877 3.13750 0.00230 3.13913 -3.13819 -0.00136 -3.07131 0.08459 -0.00492 -3.13221 -0.00096 3.12603 -3.13779 -0.01080 -3.11302 0.03986 -0.02266 3.13023 0.01426 -3.13745 -3.13874 -0.00727 0.00237 3.13631 -3.12908 0.00487 3.13288 -0.00131 -0.01313 3.13587 0.00000 -0.00002 0.00001 -0.00002 -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 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0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00013 -0.00010 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00023 -0.00016 -0.00005 -0.00006 0.00010 0.00010 0.00011 -0.00188 -0.00194 -0.00006 -0.00013 0.00092 0.00096 -0.00086 -0.00081 0.00244 0.00233 0.00239 0.00414 0.00403 0.00409 0.00003 -0.00002 0.00001 0.00003 -0.00023 -0.00027 -0.00023 -0.00027 -0.00025 -0.00029 0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00001 -0.00000 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00006 0.00005 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00007 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00017 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00013 -0.00010 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00023 -0.00016 -0.00005 -0.00006 0.00010 0.00010 0.00011 -0.00188 -0.00194 -0.00007 -0.00013 0.00092 0.00096 -0.00086 -0.00081 0.00244 0.00233 0.00239 0.00414 0.00403 0.00409 0.00003 -0.00002 0.00001 0.00003 -0.00023 -0.00027 -0.00023 -0.00027 -0.00025 -0.00029 0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00001 -0.00000 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 3.13886 2.64458 2.56742 2.55137 2.70995 2.57407 2.70684 2.77781 2.52749 2.50410 2.90429 2.90803 2.92095 2.92159 2.64902 2.64407 2.06643 2.06607 2.06592 2.06413 2.06639 2.06795 2.06811 2.06571 2.06391 2.61373 2.04529 2.63867 2.04343 2.62173 2.62602 2.04865 2.04561 2.62571 2.05351 2.05972 2.06229 2.63937 2.03979 2.61519 2.04835 2.65086 2.04363 2.05699 2.06438 2.06399 2.09973 2.05405 2.15329 2.07551 2.04818 2.06578 1.96052 1.90981 1.90452 1.88844 1.88932 1.91070 2.08213 2.15012 2.05090 1.95074 1.95038 1.91197 1.89265 1.87800 1.87725 1.95174 1.93385 1.92343 1.88291 1.88049 1.88931 1.92345 1.93321 1.95171 1.89095 1.88274 1.87974 2.10309 2.12040 2.05962 2.11730 2.10036 2.06552 2.06817 2.08083 2.13181 2.10657 2.08782 2.08879 2.05666 2.09607 2.13036 2.16747 2.18409 1.93148 2.00522 2.12757 2.14937 1.88759 1.91065 1.93302 1.92542 1.91132 1.89602 2.05248 2.10716 2.12348 2.09672 2.09085 2.09556 2.08392 2.04317 2.15608 2.04571 2.14464 2.09281 1.83522 1.93666 1.93663 1.92632 1.92849 1.90026 1.62113 -1.59287 -0.00177 -3.12653 -0.00540 3.13195 -3.13024 1.07017 -1.04489 -3.10694 0.01763 -0.08819 3.03638 2.24227 -0.94656 -0.77827 2.31609 3.08892 0.99048 -1.09977 -0.16814 -2.26658 1.92636 3.10647 0.01277 -3.14031 0.00581 3.13635 -0.01428 1.03864 -2.11198 -1.05162 2.08095 -1.06066 1.06407 -3.14046 1.04939 -3.10908 -1.03042 3.11851 -1.03995 1.03870 -1.05049 1.05084 3.14151 3.09145 -1.09040 1.00026 1.03597 3.13730 -1.05522 -3.13692 -1.04461 1.05224 -0.99838 1.09394 -3.09240 1.05655 -3.13432 -1.03747 3.12527 -0.00227 -0.00781 -3.13534 -3.13062 0.00985 0.00210 -3.14062 3.07642 0.00946 -0.07875 3.13748 0.00229 3.13912 -3.13820 -0.00137 -3.07131 0.08456 -0.00488 -3.13219 -0.00098 3.12603 -3.13781 -0.01080 -3.11308 0.03983 -0.02266 3.13025 0.01426 -3.13743 -3.13876 -0.00727 0.00237 3.13633 -3.12909 0.00487 3.13287 -0.00133 -0.01316 3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.007319 0.001827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.694932e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2035.3478446156 45 45 45 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 -0.0469890658 0.000000 2.672193 0.000000 7.155512 5.780403 0.000000 2.686827 2.237738 4.643458 0.000000 4.897294 3.699777 2.309847 2.335200 0.000000 5.669668 4.925786 9.384728 6.812901 7.849192 0.000000 4.610484 3.683270 8.721856 5.729088 6.985770 1.536882 0.000000 6.855217 6.220386 10.868011 8.199822 9.325161 1.538861 2.554879 0.000000 6.455517 5.213525 8.830747 7.045290 7.621458 1.545701 2.516172 2.498615 0.000000 5.340161 5.243939 9.468581 6.769182 7.892274 1.546037 2.511759 2.499673 2.524444 0.000000 3.613674 2.391366 7.391377 4.375959 5.595865 2.536824 1.401796 3.857892 3.049923 3.050303 0.000000 4.999812 4.148064 9.568942 6.272376 7.728729 2.583458 1.399178 2.898703 3.631607 3.615005 2.394680 0.000000 3.002679 1.399485 7.033847 3.555757 5.047382 3.816601 2.417846 4.971346 4.342841 4.329481 1.383119 2.750413 0.000000 4.575131 3.659439 9.280731 5.718991 7.327555 3.865765 2.436828 4.293622 4.780886 4.759524 2.772764 1.396316 2.378292 0.000000 3.597851 2.403951 8.063392 4.394199 6.042042 4.369207 2.832908 5.179823 5.089582 5.069356 2.424805 2.421133 1.387346 1.389624 0.000000 1.661012 1.358591 5.735518 1.362155 3.466124 5.679593 4.526321 7.000634 6.114872 5.657876 3.245252 5.012874 2.392338 4.499964 3.245798 0.000000 4.021369 2.630731 3.524060 1.432403 1.337492 7.240220 6.184136 8.646746 7.195769 7.399295 4.814040 6.751844 4.021080 6.197780 4.862529 2.460446 0.000000 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7.618009 9.922430 7.388875 9.733857 8.530117 5.862295 4.006707 4.716631 4.922187 4.761685 2.383010 3.659611 0.000000 7.372680 6.420780 11.062985 8.528677 9.576801 2.193627 2.834632 1.093503 2.755529 3.473656 4.164158 2.855369 5.137700 4.172476 5.173751 7.354320 8.847865 9.690453 8.749712 9.429402 10.167056 10.132672 11.357531 0.000000 6.720285 6.442158 11.429003 8.373420 9.731959 2.193223 2.835735 1.093314 3.472323 2.751942 4.167494 2.847604 5.134438 4.162746 5.166189 7.096366 8.968236 9.350478 9.060347 9.948104 10.519589 10.662278 11.552853 1.774111 0.000000 7.645769 7.073017 11.393265 8.968487 9.970674 2.165418 3.493526 1.093235 2.713067 2.718180 4.682822 3.984605 5.897145 5.380759 6.219423 7.812621 9.398203 9.972412 9.542554 10.269361 10.634008 10.809152 11.481937 1.764617 1.763994 0.000000 5.994978 4.643559 7.804461 6.290967 6.676627 2.199472 2.780881 3.470282 1.092287 2.780892 2.774980 4.061932 4.032149 5.012286 5.018750 5.497028 6.367975 7.384066 6.611654 7.132807 7.168920 7.411005 7.945186 3.780890 4.344736 3.713980 0.000000 6.954889 5.380569 8.980897 7.353946 7.843160 2.187549 2.766234 2.762501 1.093480 3.485568 3.368800 3.583011 4.472555 4.647387 5.038551 6.452577 7.355484 8.590302 7.294768 7.734817 8.232013 8.204960 9.324000 2.568407 3.779972 3.092540 1.767009 0.000000 7.314486 6.229377 9.507817 7.957129 8.434554 2.180613 3.472799 2.711190 1.094307 2.766260 4.063742 4.540045 5.394271 5.773550 6.150474 7.056861 8.113762 9.005241 8.325559 8.839516 8.919763 9.137725 9.600994 3.058171 3.722453 2.465313 1.766127 1.772754 0.000000 6.338736 6.255766 10.111593 7.711240 8.684139 2.180982 3.469676 2.711634 2.767039 1.094390 4.064504 4.526391 5.383763 5.755504 6.133646 6.660122 8.297933 8.467246 8.786298 9.619639 9.488438 9.965376 9.931248 3.725642 3.051147 2.470406 3.122564 3.773792 2.557693 0.000000 5.072153 5.427964 10.033113 6.890662 8.287783 2.187111 2.757093 2.764763 3.484880 1.093122 3.366497 3.552140 4.447167 4.607219 5.000536 5.687897 7.691613 7.601092 8.155893 9.174972 9.243509 9.698464 9.888986 3.779841 2.566336 3.101765 3.788676 4.338175 3.773351 1.773584 0.000000 4.735603 4.677788 8.537522 5.971000 6.991797 2.199676 2.776102 3.471017 2.781593 1.092168 2.774675 4.045856 4.016466 4.990363 4.996657 4.968556 6.602497 6.706560 7.188966 8.089853 7.872611 8.421412 8.345040 4.345782 3.777826 3.718125 2.591600 3.790468 3.122499 1.767532 1.764586 0.000000 3.720737 2.575157 6.777413 4.190222 5.121427 2.751049 2.172897 4.252961 2.913722 2.921881 1.082321 3.392978 2.119047 3.854043 3.384122 3.249494 4.571931 5.268009 4.968224 5.835403 5.922949 6.285629 6.877976 4.681770 4.686701 4.886636 2.299473 3.440073 3.812021 3.819134 3.449185 2.309684 0.000000 5.950267 5.228963 10.602258 7.346870 8.798690 2.809099 2.157677 2.509958 3.916674 3.898967 3.385303 1.081334 3.831359 2.133706 3.386390 6.073878 7.829524 8.489511 7.637305 8.512492 9.522402 9.436201 10.956678 2.293647 2.280653 3.581204 4.581242 3.790944 4.660883 4.645354 3.758353 4.564970 4.307897 0.000000 5.314690 4.542153 10.137582 6.503004 8.169756 4.731746 3.412068 4.889974 5.681289 5.655652 3.856810 2.149747 3.365984 1.084097 2.144333 5.319970 6.976008 7.651953 6.533519 7.481152 8.893868 8.636328 10.649803 4.639605 4.625769 5.980346 6.006327 5.452447 6.633844 6.611332 5.404397 5.980402 4.938132 2.445583 0.000000 3.715938 2.630398 8.043258 4.259750 5.980040 5.451040 3.915111 6.236434 6.132540 6.104643 3.398530 3.413583 2.145378 2.167913 1.082488 3.283970 4.698678 5.430148 4.239737 5.335389 6.743861 6.523796 8.585333 6.187363 6.174670 7.286765 6.002536 6.036523 7.203941 7.180018 5.984827 5.972200 4.260070 4.291670 2.501163 0.000000 4.104513 4.318158 4.289516 2.082532 2.492704 8.719915 7.736561 10.145922 8.895936 8.487244 6.376243 8.321911 5.629551 7.751549 6.418898 3.321679 2.485873 1.086678 3.622241 4.502387 3.591638 4.512680 4.093378 10.540303 10.303659 10.852995 8.051957 9.271263 9.728882 9.352513 8.584498 7.585047 6.048325 9.389347 8.485501 6.161756 0.000000 2.857249 3.980337 5.920732 2.101538 3.824031 8.211882 7.130961 9.520578 8.693451 7.912519 5.898597 7.539639 5.049888 6.885428 5.625339 2.708989 3.250325 1.089919 4.178238 5.385459 5.044365 5.770610 5.750346 9.962551 9.497802 10.291792 8.004150 9.114035 9.561686 8.848726 7.792890 7.123471 5.781659 8.558609 7.526246 5.313963 1.786404 0.000000 3.035984 3.968320 5.141252 2.118725 3.222817 7.640901 6.823171 9.064061 7.947470 7.163548 5.529675 7.542169 5.052161 7.189925 5.997450 2.773360 3.142928 1.091327 4.434586 5.500661 4.514968 5.556662 4.657202 9.605578 9.164205 9.693708 7.138573 8.495360 8.695250 7.976234 7.195115 6.228427 5.098633 8.568264 8.014576 5.984551 1.778753 1.771768 0.000000 4.445710 2.531294 5.155621 2.713693 3.366679 7.194395 5.873157 8.381999 7.276064 7.712835 4.727705 6.015957 3.563337 5.137373 3.817437 2.969284 2.151384 3.954976 1.079405 2.167684 3.805512 3.397230 5.963232 8.361429 8.636940 9.284272 6.681395 7.177163 8.318752 8.708814 7.919226 7.165892 4.946015 7.033146 5.680434 3.329562 4.128083 4.248111 4.806841 0.000000 6.784700 4.554724 4.485108 4.610234 3.854460 8.597692 7.462538 9.774330 8.261119 9.291682 6.381603 7.697004 5.498569 6.966769 5.825619 5.176375 3.371777 5.698721 2.151812 1.083938 3.372433 2.143175 5.740636 9.593659 10.238805 10.585621 7.587742 7.962647 9.226074 10.171489 9.717886 8.725405 6.427416 8.643563 7.477251 5.455440 5.469519 6.225566 6.494790 2.502136 0.000000 7.782428 5.764839 2.569960 5.244017 3.364523 9.528202 8.670419 10.863099 8.924974 10.006645 7.463717 9.245558 6.888892 8.772125 7.605764 6.149855 3.815403 5.996908 3.408578 2.170172 2.156386 1.081441 4.000052 10.807801 11.456703 11.507203 8.044998 8.767245 9.727139 10.741574 10.583068 9.259449 7.141913 10.228328 9.465126 7.433094 5.468762 6.806607 6.560544 4.321169 2.514241 0.000000 8.114935 7.188938 2.014276 5.859203 3.731492 10.330682 9.877786 11.851204 9.736084 10.165498 8.562350 10.880686 8.402301 10.741273 9.561519 6.939275 5.067717 5.757112 5.905041 5.590032 3.247861 4.362152 1.088512 12.177240 12.421640 12.245095 8.655306 10.045647 10.255235 10.670163 10.749458 9.148165 7.776688 11.898683 11.668062 9.636712 5.091123 6.775270 5.646531 6.964714 6.498813 4.467085 0.000000 6.769214 6.197558 2.090646 4.494142 2.663924 9.863342 9.231024 11.393407 9.526370 9.633921 7.852085 10.130554 7.503987 9.849068 8.588452 5.693977 3.921137 4.138438 4.950685 4.972674 2.704149 4.019842 1.092416 11.765165 11.827627 11.893947 8.485333 9.885804 10.161468 10.264765 10.060665 8.608979 7.167722 11.186936 10.731011 8.555147 3.380943 5.098540 4.102461 5.936960 5.984008 4.485732 1.790544 0.000000 6.525289 5.667831 2.090467 4.494908 2.648640 8.625800 8.193663 10.157063 8.123624 8.403139 6.883277 9.239749 6.812953 9.175361 8.043164 5.410607 3.904712 4.530772 4.940819 4.961345 2.694156 4.007871 1.092214 10.539021 10.692136 10.558361 7.048603 8.513211 8.664457 8.931596 8.964955 7.377414 6.060185 10.250593 10.142382 8.222366 4.142219 5.608891 4.286333 5.928486 5.975376 4.475736 1.791720 1.777181 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3271,-2.4879,-1.4877;-.0354,-.7066,.4709;-5.0605,2.0568,-.2542;-1.9194,-1.3502,-.5508;-3.4769,.3778,-.347;4.3005,1.4288,-.4794;3.4807,.3735,.2797;5.787,1.4117,-.0818;3.7356,2.835,-.1752;4.2022,1.1511,-1.9971;2.1049,.2661,.0334;4.0413,-.5077,1.2108;1.347,-.6876,.6883;3.2613,-1.4607,1.869;1.8992,-1.5619,1.6132;-.5664,-1.4987,-.4968;-2.6479,-.4526,.295;-2.6661,-2.0228,-1.6235;-2.5355,-.4939,1.6793;-3.3134,.3999,2.4186;-4.2154,1.2104,.3722;-4.1707,1.2735,1.7728;-5.108,2.012,-1.6868;5.9248,1.626,.9816;6.2547,.4488,-.304;6.3254,2.1779,-.6459;2.6918,2.9287,-.4831;3.7908,3.0525,.895;4.3107,3.5972,-.7099;4.7844,1.8907,-2.5553;4.59,.1572,-2.2352;3.1706,1.1989,-2.3527;1.6059,.9111,-.6782;5.0979,-.4645,1.4365;3.7245,-2.1314,2.5837;1.2765,-2.3015,2.1001;-3.725,-1.8345,-1.4684;-2.4634,-3.0932,-1.5912;-2.3673,-1.6407,-2.6011;-1.8607,-1.1876,2.1574;-3.2508,.4011,3.5007;-4.7963,1.9801,2.301;-5.8332,2.7722,-1.9713;-5.4309,1.0287,-2.0365;-4.1297,2.2365,-2.1174; 0.3860807 0.1185816 0.1116442 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.65D-07 NBFU= 644 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= 654 654 654 654 654 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.63460210819 -1357.63460210823 -0.000000000033 -1357.63460211 2 1.352896071239e+03 -7.250459983476e+03 2.504628454579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13971 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.38% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.89D-14 1.00D-09 XBig12= 3.00D+02 6.93D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.89D-14 1.00D-09 XBig12= 6.59D+01 1.50D+00. 135 vectors produced by pass 2 Test12= 4.89D-14 1.00D-09 XBig12= 5.43D-01 5.59D-02. 135 vectors produced by pass 3 Test12= 4.89D-14 1.00D-09 XBig12= 2.85D-03 4.53D-03. 135 vectors produced by pass 4 Test12= 4.89D-14 1.00D-09 XBig12= 8.11D-06 1.81D-04. 118 vectors produced by pass 5 Test12= 4.89D-14 1.00D-09 XBig12= 1.20D-08 1.06D-05. 40 vectors produced by pass 6 Test12= 4.89D-14 1.00D-09 XBig12= 1.37D-11 3.11D-07. 3 vectors produced by pass 7 Test12= 4.89D-14 1.00D-09 XBig12= 1.76D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 836 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.191 -24.486 237.775 -0.722 -1.811 241.914 417.942 -55.099 371.937 -6.497 -5.024 390.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117743.600S Mon Dec 5 19:35:21 2022 -88.79847 -19.18249 -19.16798 -14.37306 -14.32324 -10.31526 -10.27937 -10.26501 -10.24006 -10.22753 -10.20531 -10.20418 -10.19465 -10.18968 -10.18873 -10.18793 -10.18073 -10.17891 -10.17701 -10.17472 -10.16133 -10.16130 -10.15908 -7.88643 -5.85041 -5.84542 -5.84104 -1.11162 -1.09122 -0.99606 -0.94142 -0.87054 -0.82413 -0.82155 -0.79153 -0.77064 -0.74897 -0.74054 -0.72552 -0.70205 -0.69069 -0.68875 -0.66285 -0.63272 -0.62911 -0.62685 -0.58490 -0.57467 -0.53690 -0.53156 -0.51778 -0.51237 -0.50244 -0.49298 -0.48579 -0.48033 -0.46508 -0.46418 -0.45392 -0.44607 -0.44447 -0.43742 -0.42646 -0.42375 -0.41463 -0.41232 -0.40602 -0.40380 -0.40013 -0.38821 -0.38148 -0.37889 -0.37195 -0.36963 -0.36268 -0.35431 -0.34673 -0.33569 -0.33448 -0.32553 -0.30987 -0.29604 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C 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 H -0.554907 0.220065 -0.172979 0.363880 -0.153421 0.377917 0.448476 -0.474526 -0.536653 -0.535271 -0.162614 -0.152143 -0.485357 -0.602949 0.368505 -0.268450 -0.810536 -0.251744 0.946242 -0.463809 -0.153840 0.130171 -0.217293 0.140975 0.142089 0.147185 0.135441 0.143357 0.138134 0.137338 0.149030 0.138534 0.110005 0.124121 0.126049 0.123179 0.152720 0.187005 0.176478 0.132047 0.136509 0.136531 0.156790 0.150332 0.157388 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N C C C C C C C C C C C C C C C C C C -0.554907 0.220065 -0.172979 0.363880 -0.153421 0.377917 0.448476 -0.044277 -0.119722 -0.110370 -0.052609 -0.028023 -0.485357 -0.476900 0.491684 -0.268450 -0.810536 0.264459 1.078290 -0.327299 -0.153840 0.266702 0.247217 0.00000 -5.07783253e-01 6.91071446e-01 5.59057373e-01 3.10190547e+02 -2.44864538e+01 2.37774723e+02 -7.22435357e-01 -1.81100195e+00 2.41913780e+02 -3.7908 -0.0011 0.0014 0.0016 2.4295 3.9076 12.2726 13.9680 29.7631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2349 13.9636 29.7611 34.0342 49.9957 58.6952 94.6919 114.7278 121.6042 128.4537 157.1870 171.2935 184.8376 214.2653 238.5567 238.9375 246.9150 259.7798 280.9466 312.5011 317.4548 328.2989 332.4363 347.5119 350.6417 374.2167 403.9015 422.9672 452.0255 463.8104 480.0138 482.2213 499.0249 549.8470 579.9857 613.2680 621.4822 630.8568 673.1371 690.2857 704.4167 710.8771 713.5384 751.7474 782.8815 801.7083 819.8396 836.7068 892.8774 904.0670 914.3548 922.4681 933.7578 946.2572 971.3261 977.9008 985.9014 1001.5367 1005.5527 1018.2380 1047.7902 1049.9585 1056.2913 1097.0343 1105.7379 1120.3990 1139.6852 1141.2068 1160.3166 1172.7001 1181.3771 1195.0903 1199.8074 1215.0779 1224.6738 1226.8432 1232.5542 1286.4927 1298.1079 1307.5604 1312.5664 1345.3537 1356.6002 1387.6023 1404.8473 1406.0423 1438.3597 1448.5107 1455.6655 1461.2830 1474.8801 1484.4204 1485.2408 1485.9805 1489.0625 1494.3609 1499.4991 1502.7847 1507.9593 1513.9061 1514.5653 1520.7190 1527.5258 1614.3692 1623.2811 1636.1526 1649.4608 3018.6519 3019.5022 3026.5173 3033.5696 3050.7987 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1.1065 1.1045 1.1052 1.1026 1.0880 1.0897 1.0905 1.0930 1.0930 1.0944 1.0943 0.0004 0.0006 0.0023 0.0025 0.0080 0.0091 0.0222 0.0269 0.0164 0.0366 0.0229 0.0538 0.0305 0.1033 0.0361 0.1394 0.1133 0.1422 0.0520 0.4719 0.1729 0.1989 0.1282 0.1962 0.0987 0.3750 0.2321 0.3883 0.5552 0.4306 0.5935 0.5975 0.5483 0.5076 1.1082 1.4037 1.3389 2.1882 1.6862 1.3761 1.1994 0.7469 1.3397 0.6235 1.6631 0.5958 1.0284 1.3049 0.6749 0.7580 0.7209 1.8881 0.8904 0.9282 0.6665 2.1715 0.7546 0.8267 3.1086 3.6917 1.0025 2.6423 0.9084 1.4788 1.1972 1.6478 1.3631 1.0301 1.2967 1.0303 1.0032 3.9508 1.0681 1.3455 2.3587 1.9555 2.9430 2.8375 3.0430 5.9972 2.1513 2.6185 7.0182 4.0678 1.4201 1.4024 1.4709 1.9617 2.7221 3.4114 1.5037 1.3674 1.3613 1.6287 1.3647 1.4312 1.4977 2.1140 1.4792 1.6204 1.4230 2.6570 1.5316 10.0984 9.0118 9.9628 10.1378 5.5560 5.5599 5.5914 5.5867 5.6727 6.1676 6.1723 6.2001 6.1990 6.2218 6.2368 6.2706 6.3150 6.4289 6.4867 6.4426 6.4867 6.5552 6.5856 6.6184 6.6490 6.7210 0.1140 0.1291 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5.928486 5.975376 4.475736 1.791720 1.777181 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3271,-2.4879,-1.4877;-.0354,-.7066,.4709;-5.0605,2.0568,-.2542;-1.9194,-1.3502,-.5508;-3.4769,.3778,-.347;4.3005,1.4288,-.4794;3.4807,.3735,.2797;5.787,1.4117,-.0818;3.7356,2.835,-.1752;4.2022,1.1511,-1.9971;2.1049,.2661,.0334;4.0413,-.5077,1.2108;1.347,-.6876,.6883;3.2613,-1.4607,1.869;1.8992,-1.5619,1.6132;-.5664,-1.4987,-.4968;-2.6479,-.4526,.295;-2.6661,-2.0228,-1.6235;-2.5355,-.4939,1.6793;-3.3134,.3999,2.4186;-4.2154,1.2104,.3722;-4.1707,1.2735,1.7728;-5.108,2.012,-1.6868;5.9248,1.626,.9816;6.2547,.4488,-.304;6.3254,2.1779,-.6459;2.6918,2.9287,-.4831;3.7908,3.0525,.895;4.3107,3.5972,-.7099;4.7844,1.8907,-2.5553;4.59,.1572,-2.2352;3.1706,1.1989,-2.3527;1.6059,.9111,-.6782;5.0979,-.4645,1.4365;3.7245,-2.1314,2.5837;1.2765,-2.3015,2.1001;-3.725,-1.8345,-1.4684;-2.4634,-3.0932,-1.5912;-2.3673,-1.6407,-2.6011;-1.8607,-1.1876,2.1574;-3.2508,.4011,3.5007;-4.7963,1.9801,2.301;-5.8332,2.7722,-1.9713;-5.4309,1.0287,-2.0365;-4.1297,2.2365,-2.1174; 0.3860807 0.1185816 0.1116442 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.65D-07 NBFU= 644 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= 654 654 654 654 654 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.63460210834 -1357.63460211 1 1.352896071234e+03 -7.250459982551e+03 2.504628453659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.49361 4.83650 4.85799 4.95481 5.00895 5.16185 5.23749 5.39522 5.46177 5.79477 5.85690 8.07523 17.38332 17.46761 17.60765 23.63648 23.66653 23.70543 23.81671 23.89883 23.90995 23.94961 23.96354 23.96541 23.97085 23.97589 23.98397 23.99380 24.07023 24.08886 24.10655 24.14677 24.19895 35.55392 35.70424 49.94845 49.96113 189.26529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C 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 H -0.554907 0.220065 -0.172979 0.363880 -0.153421 0.377917 0.448476 -0.474526 -0.536653 -0.535271 -0.162614 -0.152143 -0.485357 -0.602949 0.368505 -0.268450 -0.810536 -0.251744 0.946242 -0.463809 -0.153840 0.130171 -0.217293 0.140975 0.142089 0.147185 0.135441 0.143357 0.138134 0.137338 0.149030 0.138534 0.110005 0.124121 0.126049 0.123179 0.152720 0.187005 0.176478 0.132047 0.136509 0.136531 0.156790 0.150332 0.157388 -0.00000 -1.2907 1.7565 1.4210 2.6020 -130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216 8.8452 -9.6486 0.8034 3.7826 4.7247 -8.7216 -14.7679 19.1246 14.3624 -17.4039 8.4730 -21.5244 -44.4068 8.6372 5.7146 -10.0574 -10102.4457 -2385.2994 -1607.3660 -52.3598 212.2112 -21.3423 -62.3140 -4.1023 -27.6739 -2057.9388 -1831.9304 -631.0189 -65.6536 54.3561 -80.1686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-12-05T00:00:00.000 0 Wavefunction pyributicarb CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6346021 RMSD=2.297e-09 Dipole=-0.4781059,-0.4642087,-0.7771055 Quadrupole=2.4020747,6.9171552,-9.3192299,-1.3653165,-3.9429743,-4.7096565 PG=C01 [X(C18H22N2O2S1)] 0 0.764890129 0.4973123955 2.8254463517 0 -0.5834553197 0.3309147524 0.5243836445 0 -0.9566046673 -5.182375499 -1.1719213405 0 -0.5473928445 -1.5656800935 1.7114382193 0 -0.7892921604 -3.3510455611 0.2258025904 0 2.4480734288 3.5501328839 -1.6458310454 0 1.1722943881 3.2690100514 -0.8362853373 0 2.6288169102 5.047548265 -1.9510721086 0 2.3828608773 2.7880790168 -2.9890410224 0 3.6760588543 3.068792666 -0.8392373422 0 0.8613635652 1.9486981566 -0.4825456733 0 0.2942995586 4.2743340462 -0.4165859702 0 -0.2702391967 1.6694459522 0.262110132 0 -0.8479043257 3.9755493001 0.3289319705 0 -1.1437318955 2.6635727168 0.6785856112 0 -0.1487184579 -0.2639716838 1.6658227127 0 -1.2993366956 -2.1964545747 0.6681347729 0 -0.0628879458 -2.4195846088 2.8054591926 0 -2.4967633195 -1.6670028976 0.2029025738 0 -3.1733858323 -2.3745466186 -0.7932396214 0 -1.4516501684 -4.0137966974 -0.7111979414 0 -2.6577424583 -3.5666966394 -1.2708043909 0 0.2820537063 -5.6460511513 -0.6176298587 0 1.7990680245 5.44383795 -2.5428658463 0 2.7150453188 5.6399471956 -1.0362153649 0 3.5460228696 5.1952782063 -2.5273293736 0 2.3050429212 1.7087760843 -2.8402441483 0 1.5181078716 3.109301106 -3.576167791 0 3.2861046427 2.979511751 -3.5764185631 0 4.5961413735 3.2651123437 -1.3983396777 0 3.738372166 3.5898727703 0.1196728658 0 3.6315503823 1.9972684903 -0.6326343334 0 1.4985259114 1.1218152195 -0.7683894993 0 0.4893781988 5.3085634816 -0.6647740294 0 -1.5082570832 4.7763743639 0.6417885033 0 -2.0152657719 2.4084833735 1.2677701789 0 -0.5287553014 -3.3961261596 2.7044438171 0 -0.3293015062 -1.9703432547 3.762083647 0 1.0222142376 -2.5270548073 2.7607652215 0 -2.877674375 -0.736324944 0.5951540498 0 -4.1088842772 -1.9918962016 -1.1848307362 0 -3.146571176 -4.1526920932 -2.0370753871 0 0.4925696921 -6.5808622172 -1.1340302445 0 0.1892191889 -5.8179208838 0.4571793535 0 1.0827861403 -4.9240454838 -0.7921791117 Gaussian 16 5-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7649,.4973,2.8254;-.5835,.3309,.5244;-.9566,-5.1824,-1.1719;-.5474,-1.5657,1.7114;-.7893,-3.351,.2258;2.4481,3.5501,-1.6458;1.1723,3.269,-.8363;2.6288,5.0475,-1.9511;2.3829,2.7881,-2.989;3.6761,3.0688,-.8392;.8614,1.9487,-.4825;.2943,4.2743,-.4166;-.2702,1.6694,.2621;-.8479,3.9755,.3289;-1.1437,2.6636,.6786;-.1487,-.264,1.6658;-1.2993,-2.1965,.6681;-.0629,-2.4196,2.8055;-2.4968,-1.667,.2029;-3.1734,-2.3745,-.7932;-1.4517,-4.0138,-.7112;-2.6577,-3.5667,-1.2708;.2821,-5.6461,-.6176;1.7991,5.4438,-2.5429;2.715,5.6399,-1.0362;3.546,5.1953,-2.5273;2.305,1.7088,-2.8402;1.5181,3.1093,-3.5762;3.2861,2.9795,-3.5764;4.5961,3.2651,-1.3983;3.7384,3.5899,.1197;3.6315,1.9973,-.6326;1.4985,1.1218,-.7684;.4894,5.3086,-.6648;-1.5083,4.7764,.6418;-2.0153,2.4085,1.2678;-.5288,-3.3961,2.7044;-.3293,-1.9703,3.7621;1.0222,-2.5271,2.7608;-2.8777,-.7363,.5952;-4.1089,-1.9919,-1.1848;-3.1466,-4.1527,-2.0371;.4926,-6.5809,-1.134;.1892,-5.8179,.4572;1.0828,-4.924,-.7922; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/gas/CONF22/ #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 pyributicarb CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2035.3478446156 45 45 45 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 -0.0469890658 0.000000 2.672193 0.000000 7.155512 5.780403 0.000000 2.686827 2.237738 4.643458 0.000000 4.897294 3.699777 2.309847 2.335200 0.000000 5.669668 4.925786 9.384728 6.812901 7.849192 0.000000 4.610484 3.683270 8.721856 5.729088 6.985770 1.536882 0.000000 6.855217 6.220386 10.868011 8.199822 9.325161 1.538861 2.554879 0.000000 6.455517 5.213525 8.830747 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5.928486 5.975376 4.475736 1.791720 1.777181 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3271,-2.4879,-1.4877;-.0354,-.7066,.4709;-5.0605,2.0568,-.2542;-1.9194,-1.3502,-.5508;-3.4769,.3778,-.347;4.3005,1.4288,-.4794;3.4807,.3735,.2797;5.787,1.4117,-.0818;3.7356,2.835,-.1752;4.2022,1.1511,-1.9971;2.1049,.2661,.0334;4.0413,-.5077,1.2108;1.347,-.6876,.6883;3.2613,-1.4607,1.869;1.8992,-1.5619,1.6132;-.5664,-1.4987,-.4968;-2.6479,-.4526,.295;-2.6661,-2.0228,-1.6235;-2.5355,-.4939,1.6793;-3.3134,.3999,2.4186;-4.2154,1.2104,.3722;-4.1707,1.2735,1.7728;-5.108,2.012,-1.6868;5.9248,1.626,.9816;6.2547,.4488,-.304;6.3254,2.1779,-.6459;2.6918,2.9287,-.4831;3.7908,3.0525,.895;4.3107,3.5972,-.7099;4.7844,1.8907,-2.5553;4.59,.1572,-2.2352;3.1706,1.1989,-2.3527;1.6059,.9111,-.6782;5.0979,-.4645,1.4365;3.7245,-2.1314,2.5837;1.2765,-2.3015,2.1001;-3.725,-1.8345,-1.4684;-2.4634,-3.0932,-1.5912;-2.3673,-1.6407,-2.6011;-1.8607,-1.1876,2.1574;-3.2508,.4011,3.5007;-4.7963,1.9801,2.301;-5.8332,2.7722,-1.9713;-5.4309,1.0287,-2.0365;-4.1297,2.2365,-2.1174; 0.3860807 0.1185816 0.1116442 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.65D-07 NBFU= 644 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= 654 654 654 654 654 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.63460210834 -1357.63460211 1 1.352896071234e+03 -7.250459982551e+03 2.504628453659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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 3.6400 340.61 0.0048 0.000 87 89 -0.12657 88 89 0.63538 88 90 -0.18973 88 93 -0.19006 -1357.50083401 2 Singlet-A 4.2974 288.51 0.3194 0.000 87 89 0.67254 88 89 0.14673 3 Singlet-A 4.4941 275.88 0.0005 0.000 87 89 -0.11100 88 89 0.24206 88 90 0.58720 88 92 -0.12088 88 93 0.24121 4 Singlet-A 4.6982 263.89 0.0032 0.000 88 91 0.68720 5 Singlet-A 4.7755 259.62 0.0064 0.000 86 89 0.66631 6 Singlet-A 4.8440 255.95 0.0028 0.000 88 92 0.67674 7 Singlet-A 4.9382 251.07 0.0675 0.000 84 89 -0.18569 87 90 0.59869 88 90 0.11770 88 93 -0.20067 8 Singlet-A 4.9660 249.67 0.0028 0.000 84 89 -0.15356 87 90 0.19585 88 90 -0.28901 88 93 0.56175 9 Singlet-A 5.0262 246.68 0.0213 0.000 84 89 0.62972 87 90 0.23634 88 93 0.12937 10 Singlet-A 5.0466 245.68 0.0026 0.000 85 89 0.67327 86 89 0.10015 87 93 -0.10914 PT43584.400S Mon Dec 5 20:21:31 2022 -88.79847 -19.18249 -19.16798 -14.37306 -14.32324 -10.31526 -10.27937 -10.26501 -10.24006 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0.10050 0.10327 0.10632 0.10751 0.10932 0.11391 0.11793 0.11964 0.12132 0.12813 0.13170 0.13278 0.13368 0.13524 0.14023 0.14154 0.14548 0.14733 0.14891 0.15134 0.15288 0.15751 0.15963 0.16356 0.16671 0.16867 0.17277 0.17719 0.17813 0.18086 0.18332 0.18411 0.18947 0.18954 0.19032 0.19385 0.19739 0.19792 0.20168 0.20649 0.20672 0.20847 0.21277 0.21723 0.21803 0.21956 0.21984 0.22313 0.22657 0.22913 0.23159 0.23656 0.23896 0.23969 0.24153 0.24756 0.24851 0.25150 0.25456 0.25520 0.25637 0.25870 0.26370 0.26626 0.26665 0.27074 0.27465 0.27772 0.28014 0.28466 0.28756 0.29212 0.29259 0.29846 0.30229 0.30334 0.30599 0.31068 0.31573 0.31806 0.32196 0.32398 0.32479 0.32747 0.33679 0.34120 0.34369 0.35087 0.35179 0.35945 0.36611 0.36726 0.37431 0.37929 0.38015 0.38921 0.39507 0.40223 0.40498 0.40965 0.41623 0.41991 0.42198 0.42491 0.43424 0.43871 0.44564 0.45445 0.45972 0.46783 0.47345 0.47540 0.48236 0.49941 0.50042 0.50639 0.51405 0.51942 0.52508 0.53082 0.53664 0.53917 0.54342 0.54515 0.55250 0.55573 0.55877 0.56476 0.57079 0.58012 0.58090 0.59126 0.59739 0.60230 0.60654 0.61220 0.61874 0.61945 0.62901 0.63251 0.63511 0.63785 0.64780 0.65296 0.65760 0.65904 0.66267 0.66820 0.67185 0.67315 0.68004 0.68394 0.68557 0.69357 0.70281 0.70478 0.70990 0.71316 0.71468 0.72209 0.72466 0.72632 0.73233 0.73497 0.73919 0.74180 0.74941 0.75673 0.76428 0.77174 0.77494 0.77705 0.78557 0.78736 0.79351 0.80258 0.80804 0.81187 0.81808 0.82438 0.83243 0.83927 0.84529 0.85303 0.85709 0.86196 0.86829 0.87008 0.88561 0.88996 0.90284 0.91269 0.91992 0.92840 0.93505 0.94167 0.94200 0.95721 0.95808 0.97522 0.98439 0.98581 1.00096 1.00677 1.00778 1.01728 1.02387 1.02822 1.04136 1.04655 1.05095 1.06338 1.06561 1.07226 1.08284 1.09299 1.10356 1.11392 1.11883 1.12828 1.13586 1.13954 1.14966 1.15555 1.16284 1.17625 1.18374 1.19165 1.20945 1.22833 1.23436 1.24672 1.24953 1.25610 1.26315 1.30844 1.31162 1.32031 1.34440 1.35227 1.37346 1.40078 1.40854 1.41257 1.42872 1.43707 1.43922 1.44365 1.44886 1.45759 1.46856 1.47524 1.48406 1.48987 1.49546 1.50183 1.50481 1.50917 1.51595 1.52883 1.53463 1.53803 1.54467 1.54774 1.56244 1.56571 1.56939 1.57509 1.57845 1.58483 1.58765 1.59602 1.60635 1.60817 1.61488 1.61951 1.63264 1.64111 1.64655 1.65469 1.65646 1.65950 1.66577 1.67433 1.67751 1.68544 1.69385 1.69857 1.70752 1.71252 1.72898 1.73584 1.74635 1.75166 1.75744 1.76273 1.76564 1.77778 1.78070 1.78842 1.79383 1.80041 1.80877 1.81836 1.82600 1.84010 1.84205 1.85684 1.86620 1.87807 1.89092 1.89407 1.91243 1.91812 1.92571 1.93808 1.93914 1.94707 1.95362 1.95751 1.97185 1.98052 1.99278 1.99562 2.00259 2.00542 2.01437 2.02002 2.03752 2.04327 2.06533 2.07369 2.07811 2.08583 2.08964 2.09541 2.10127 2.11191 2.11860 2.13549 2.14983 2.16792 2.17093 2.18075 2.18468 2.20752 2.20909 2.22457 2.23962 2.24760 2.25279 2.28520 2.29940 2.31165 2.32430 2.34451 2.36637 2.39853 2.40529 2.42008 2.43315 2.43920 2.44263 2.45536 2.46312 2.47824 2.49074 2.49531 2.50556 2.51376 2.51448 2.52153 2.52425 2.53037 2.53817 2.54581 2.55000 2.56444 2.57320 2.57534 2.58709 2.59573 2.60726 2.61606 2.62290 2.63136 2.64476 2.65290 2.66205 2.66889 2.68657 2.69686 2.70701 2.71080 2.72017 2.72397 2.72835 2.73684 2.75038 2.75662 2.75811 2.76228 2.77443 2.77690 2.79517 2.80474 2.80675 2.82057 2.82322 2.82428 2.83750 2.84519 2.85744 2.87086 2.87362 2.87796 2.89774 2.90010 2.91591 2.92544 2.95059 2.96355 2.96857 3.02142 3.03274 3.04128 3.05070 3.06621 3.07004 3.07844 3.09400 3.12100 3.12687 3.14329 3.14894 3.16127 3.20038 3.21501 3.23048 3.23738 3.25467 3.27791 3.28234 3.33377 3.35966 3.40854 3.41531 3.43867 3.46059 3.46984 3.50954 3.53627 3.56272 3.57717 3.60903 3.64117 3.70405 3.72080 3.76557 3.76743 3.77108 3.78697 3.79071 3.79443 3.80539 3.82043 3.84479 3.86164 3.86654 3.90856 3.97281 3.99359 4.01460 4.02386 4.02993 4.04196 4.07171 4.14306 4.17109 4.17674 4.21813 4.27541 4.27965 4.42801 4.43277 4.49361 4.83650 4.85799 4.95481 5.00895 5.16185 5.23749 5.39522 5.46177 5.79477 5.85690 8.07523 17.38332 17.46761 17.60765 23.63648 23.66653 23.70543 23.81671 23.89883 23.90995 23.94961 23.96354 23.96541 23.97085 23.97589 23.98397 23.99380 24.07023 24.08886 24.10655 24.14677 24.19895 35.55392 35.70424 49.94845 49.96113 189.26529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C 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 H -0.554907 0.220065 -0.172979 0.363880 -0.153421 0.377917 0.448476 -0.474526 -0.536653 -0.535271 -0.162614 -0.152143 -0.485357 -0.602949 0.368505 -0.268450 -0.810536 -0.251744 0.946242 -0.463809 -0.153840 0.130171 -0.217293 0.140975 0.142089 0.147185 0.135441 0.143357 0.138134 0.137338 0.149030 0.138534 0.110005 0.124121 0.126049 0.123179 0.152720 0.187005 0.176478 0.132047 0.136509 0.136531 0.156790 0.150332 0.157388 -0.00000 -1.2907 1.7565 1.4210 2.6020 -130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216 8.8452 -9.6486 0.8034 3.7826 4.7247 -8.7216 -14.7679 19.1246 14.3624 -17.4039 8.4730 -21.5244 -44.4068 8.6372 5.7146 -10.0574 -10102.4457 -2385.2994 -1607.3660 -52.3598 212.2112 -21.3423 -62.3140 -4.1023 -27.6739 -2057.9388 -1831.9304 -631.0189 -65.6536 54.3561 -80.1686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-12-05T00:00:00.000 0 Electronic spectrum pyributicarbCONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6346021 RMSD=1.952e-09 PG=C01 [X(C18H22N2O2S1)] 0 0.764890129 0.4973123955 2.8254463517 0 -0.5834553197 0.3309147524 0.5243836445 0 -0.9566046673 -5.182375499 -1.1719213405 0 -0.5473928445 -1.5656800935 1.7114382193 0 -0.7892921604 -3.3510455611 0.2258025904 0 2.4480734288 3.5501328839 -1.6458310454 0 1.1722943881 3.2690100514 -0.8362853373 0 2.6288169102 5.047548265 -1.9510721086 0 2.3828608773 2.7880790168 -2.9890410224 0 3.6760588543 3.068792666 -0.8392373422 0 0.8613635652 1.9486981566 -0.4825456733 0 0.2942995586 4.2743340462 -0.4165859702 0 -0.2702391967 1.6694459522 0.262110132 0 -0.8479043257 3.9755493001 0.3289319705 0 -1.1437318955 2.6635727168 0.6785856112 0 -0.1487184579 -0.2639716838 1.6658227127 0 -1.2993366956 -2.1964545747 0.6681347729 0 -0.0628879458 -2.4195846088 2.8054591926 0 -2.4967633195 -1.6670028976 0.2029025738 0 -3.1733858323 -2.3745466186 -0.7932396214 0 -1.4516501684 -4.0137966974 -0.7111979414 0 -2.6577424583 -3.5666966394 -1.2708043909 0 0.2820537063 -5.6460511513 -0.6176298587 0 1.7990680245 5.44383795 -2.5428658463 0 2.7150453188 5.6399471956 -1.0362153649 0 3.5460228696 5.1952782063 -2.5273293736 0 2.3050429212 1.7087760843 -2.8402441483 0 1.5181078716 3.109301106 -3.576167791 0 3.2861046427 2.979511751 -3.5764185631 0 4.5961413735 3.2651123437 -1.3983396777 0 3.738372166 3.5898727703 0.1196728658 0 3.6315503823 1.9972684903 -0.6326343334 0 1.4985259114 1.1218152195 -0.7683894993 0 0.4893781988 5.3085634816 -0.6647740294 0 -1.5082570832 4.7763743639 0.6417885033 0 -2.0152657719 2.4084833735 1.2677701789 0 -0.5287553014 -3.3961261596 2.7044438171 0 -0.3293015062 -1.9703432547 3.762083647 0 1.0222142376 -2.5270548073 2.7607652215 0 -2.877674375 -0.736324944 0.5951540498 0 -4.1088842772 -1.9918962016 -1.1848307362 0 -3.146571176 -4.1526920932 -2.0370753871 0 0.4925696921 -6.5808622172 -1.1340302445 0 0.1892191889 -5.8179208838 0.4571793535 0 1.0827861403 -4.9240454838 -0.7921791117 Gaussian 16 5-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7649,.4973,2.8254;-.5835,.3309,.5244;-.9566,-5.1824,-1.1719;-.5474,-1.5657,1.7114;-.7893,-3.351,.2258;2.4481,3.5501,-1.6458;1.1723,3.269,-.8363;2.6288,5.0475,-1.9511;2.3829,2.7881,-2.989;3.6761,3.0688,-.8392;.8614,1.9487,-.4825;.2943,4.2743,-.4166;-.2702,1.6694,.2621;-.8479,3.9755,.3289;-1.1437,2.6636,.6786;-.1487,-.264,1.6658;-1.2993,-2.1965,.6681;-.0629,-2.4196,2.8055;-2.4968,-1.667,.2029;-3.1734,-2.3745,-.7932;-1.4517,-4.0138,-.7112;-2.6577,-3.5667,-1.2708;.2821,-5.6461,-.6176;1.7991,5.4438,-2.5429;2.715,5.6399,-1.0362;3.546,5.1953,-2.5273;2.305,1.7088,-2.8402;1.5181,3.1093,-3.5762;3.2861,2.9795,-3.5764;4.5961,3.2651,-1.3983;3.7384,3.5899,.1197;3.6315,1.9973,-.6326;1.4985,1.1218,-.7684;.4894,5.3086,-.6648;-1.5083,4.7764,.6418;-2.0153,2.4085,1.2678;-.5288,-3.3961,2.7044;-.3293,-1.9703,3.7621;1.0222,-2.5271,2.7608;-2.8777,-.7363,.5952;-4.1089,-1.9919,-1.1848;-3.1466,-4.1527,-2.0371;.4926,-6.5809,-1.134;.1892,-5.8179,.4572;1.0828,-4.924,-.7922; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/gas/CONF22/ #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 pyributicarb CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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5.928486 5.975376 4.475736 1.791720 1.777181 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 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0.3860807 0.1185816 0.1116442 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= 1103 RedAO= T EigKep= 1.07D-06 NBF= 1103 NBsUse= 1099 1.00D-06 EigRej= 9.96D-07 NBFU= 1099 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= 1197 1197 1197 1197 1197 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.64066656780 -1357.70775021634 -0.067083648541 -1357.70724831397 0.000501902375 -1357.70815679540 -0.000908481433 -1357.70818450597 -0.000027710576 -1357.70819522733 -0.000010721352 -1357.70819630487 -0.000001077539 -1357.70819637271 -0.000000067841 -1357.70819638378 -0.000000011068 -1357.70819638447 -0.000000000696 -1357.70819638460 -0.000000000129 -1357.70819638464 -0.000000000040 -1357.70819638 12 1.352592241410e+03 -7.250538419235e+03 2.504937125890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771762113 LenY= 3770220791 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. PT38752.300S Mon Dec 5 21:01:54 2022 -88.79746 -19.18195 -19.16837 -14.37153 -14.32170 -10.31256 -10.27709 -10.26280 -10.23795 -10.22563 -10.20318 -10.20255 -10.19345 -10.18782 -10.18677 -10.18669 -10.17924 -10.17715 -10.17539 -10.17321 -10.16013 -10.15980 -10.15791 -7.88474 -5.84821 -5.84403 -5.83987 -1.10809 -1.08860 -0.99322 -0.93841 -0.86867 -0.82238 -0.81976 -0.78882 -0.76830 -0.74722 -0.73801 -0.72371 -0.69996 -0.68983 -0.68823 -0.66028 -0.63059 -0.62748 -0.62518 -0.58324 -0.57270 -0.53496 -0.53025 -0.51617 -0.51100 -0.50101 -0.49171 -0.48500 -0.47945 -0.46411 -0.46326 -0.45287 -0.44494 -0.44386 -0.43612 -0.42563 -0.42274 -0.41357 -0.41109 -0.40498 -0.40272 -0.39972 -0.38718 -0.38053 -0.37819 -0.37107 -0.36911 -0.36298 -0.35392 -0.34647 -0.33527 -0.33364 -0.32475 -0.30931 -0.29536 -0.29182 -0.25737 -0.25695 -0.24743 -0.22817 -0.21781 -0.05051 -0.02599 -0.01960 -0.01362 -0.00583 -0.00556 0.00178 0.00669 0.01355 0.01762 0.02259 0.02649 0.02823 0.03004 0.03602 0.03905 0.03992 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1.45625 1.46368 1.46753 1.47468 1.47603 1.47937 1.48615 1.49146 1.50269 1.50555 1.51203 1.51434 1.51956 1.52565 1.52843 1.53180 1.53293 1.54698 1.55066 1.55459 1.55832 1.56487 1.56628 1.57478 1.57837 1.58294 1.59135 1.60092 1.60293 1.61059 1.61888 1.62302 1.62907 1.63665 1.64388 1.65467 1.66337 1.66971 1.68390 1.68913 1.69548 1.70817 1.71870 1.72340 1.73453 1.74790 1.75405 1.75938 1.77230 1.77882 1.79340 1.79843 1.80254 1.81558 1.81985 1.82487 1.82804 1.83477 1.83997 1.85487 1.85756 1.86644 1.87959 1.88132 1.89252 1.89521 1.90294 1.90826 1.91573 1.92304 1.93359 1.93645 1.94739 1.95586 1.96114 1.96683 1.96939 1.97991 1.98145 1.98750 1.98988 2.00249 2.00969 2.01371 2.02724 2.03067 2.03566 2.04253 2.04711 2.05165 2.05757 2.07382 2.07944 2.08561 2.09751 2.10296 2.10439 2.11049 2.11320 2.12137 2.12863 2.13571 2.14682 2.15286 2.16063 2.16475 2.17867 2.19476 2.20238 2.20935 2.21760 2.22158 2.23208 2.23860 2.24179 2.25490 2.26469 2.28808 2.30061 2.31663 2.31773 2.32776 2.33986 2.36000 2.36668 2.38023 2.39370 2.39887 2.40476 2.41171 2.42622 2.44142 2.47569 2.48571 2.49330 2.50135 2.51230 2.51812 2.52354 2.52966 2.53643 2.54395 2.55434 2.56442 2.58551 2.59393 2.60429 2.61684 2.64300 2.64962 2.66712 2.67934 2.69014 2.70017 2.72241 2.72872 2.73441 2.75358 2.76289 2.77141 2.78955 2.79425 2.79968 2.80513 2.81162 2.81793 2.83271 2.83563 2.85136 2.85859 2.86770 2.87091 2.87596 2.87640 2.88818 2.89336 2.89613 2.90095 2.90344 2.91066 2.91613 2.92162 2.92331 2.92815 2.93456 2.93631 2.94170 2.94856 2.95534 2.96418 2.96685 2.97457 2.98070 2.98401 2.99043 2.99531 2.99777 3.00950 3.01553 3.02271 3.02605 3.04254 3.05415 3.06359 3.06390 3.07420 3.08441 3.09040 3.09581 3.10451 3.10922 3.11360 3.12210 3.13421 3.14313 3.14687 3.15673 3.15910 3.17167 3.17499 3.18093 3.18613 3.19744 3.21326 3.22731 3.23216 3.23948 3.24768 3.25908 3.26505 3.27046 3.27384 3.27449 3.28086 3.28783 3.28855 3.29744 3.29970 3.30131 3.30330 3.30721 3.31084 3.31550 3.32477 3.33165 3.34138 3.34546 3.35752 3.36279 3.36687 3.37605 3.38192 3.39470 3.39700 3.40249 3.41089 3.41669 3.42693 3.44345 3.45053 3.45740 3.46849 3.47219 3.47458 3.48691 3.49956 3.51245 3.52004 3.52435 3.53089 3.53390 3.53664 3.55320 3.55719 3.57081 3.57654 3.58337 3.60144 3.61526 3.62330 3.62702 3.64003 3.64735 3.66314 3.66767 3.67833 3.68329 3.69054 3.69746 3.71412 3.72797 3.72946 3.73805 3.75668 3.76125 3.77878 3.78671 3.80170 3.80387 3.80921 3.83238 3.83565 3.84638 3.85396 3.85879 3.86553 3.87608 3.87854 3.88948 3.90546 3.91737 3.93252 3.93784 3.94315 3.94887 3.95936 3.96938 3.99499 4.01845 4.02909 4.03715 4.04045 4.06582 4.07204 4.09258 4.09786 4.10243 4.13776 4.14737 4.15958 4.17821 4.19434 4.20302 4.21541 4.22052 4.22994 4.23631 4.24280 4.25275 4.25540 4.26553 4.27822 4.28856 4.29260 4.29652 4.29951 4.31286 4.32052 4.33014 4.34209 4.34592 4.35507 4.35652 4.35985 4.36291 4.37010 4.37402 4.37909 4.38508 4.39567 4.40648 4.40813 4.41366 4.41950 4.42256 4.43428 4.43622 4.44615 4.45072 4.45547 4.46441 4.46914 4.47998 4.48118 4.49693 4.50675 4.51415 4.52701 4.52819 4.53803 4.54338 4.54812 4.56218 4.56370 4.56489 4.57004 4.59029 4.60782 4.61373 4.61920 4.62988 4.63867 4.64438 4.65124 4.65538 4.66292 4.67364 4.69319 4.69711 4.73485 4.74232 4.75285 4.76100 4.76814 4.77743 4.78212 4.79976 4.81255 4.83057 4.83889 4.85218 4.86519 4.87827 4.90796 4.94142 4.94260 4.98486 4.99266 5.00485 5.00730 5.03022 5.04084 5.05642 5.08257 5.12669 5.20065 5.21783 5.23623 5.27057 5.27486 5.31453 5.32824 5.35078 5.36708 5.37849 5.41884 5.42719 5.45774 5.48883 5.49663 5.50429 5.52930 5.57616 5.59888 5.63689 5.67284 5.68592 5.69169 5.75853 5.76975 5.79725 5.80855 5.80954 5.81522 5.82421 5.84080 5.85523 5.86116 5.87240 5.88670 5.89040 5.90658 5.94323 5.94450 5.94885 5.96459 6.01409 6.01965 6.02761 6.09842 6.11620 6.14389 6.26474 6.33078 6.36546 6.40595 6.55471 6.64883 6.74273 6.82937 6.85605 7.00202 7.08373 7.10377 7.15431 7.16090 7.17093 7.18224 7.19370 7.21067 7.22998 7.25627 7.26458 7.26557 7.27521 7.28857 7.30751 7.30973 7.32064 7.32601 7.33446 7.33962 7.34715 7.35666 7.36373 7.37250 7.37609 7.38264 7.40271 7.41763 7.44379 7.46651 7.47147 7.47723 7.48161 7.48188 7.50471 7.51664 7.54267 7.56958 7.59593 7.60347 7.61677 7.62131 7.64741 7.65756 7.67260 7.68454 7.71027 7.78008 7.78420 7.79935 7.81928 7.83476 7.87244 7.88122 7.89567 7.93155 7.95189 7.95814 7.96386 7.96969 7.97566 7.98732 8.00000 8.00460 8.02294 8.04246 8.07152 8.10263 8.11186 8.12572 8.13322 8.16132 8.21457 8.26068 8.27821 8.30595 8.34443 8.36792 8.37497 8.37856 8.44673 8.49997 8.51511 8.55155 8.68692 8.68873 8.75092 8.80415 8.81440 8.92869 9.39512 10.42474 10.54035 10.58027 10.65509 10.73771 10.87956 11.16555 11.26802 11.41045 11.56950 14.41943 14.47365 14.49089 14.53259 14.55753 14.64145 15.00587 15.04890 15.09886 15.12709 17.49202 17.72356 18.05302 24.08242 24.28905 24.29492 24.31841 24.37715 24.38542 24.43207 24.51252 24.66400 24.94857 24.98322 24.99546 25.21965 25.38593 25.41863 25.44012 25.70049 25.82140 36.14638 36.37862 50.26312 50.30508 189.70854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C 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 H -0.595426 -0.464255 -0.649436 -0.541471 -1.056333 -0.519162 0.692500 -0.373297 -0.401537 -0.467741 -0.377966 -0.204090 0.597372 -0.318418 -0.146123 0.653032 0.446193 -0.240368 0.274512 0.063228 0.741177 -0.287310 -0.097131 0.157880 0.158311 0.142529 0.151141 0.144589 0.147905 0.148257 0.150508 0.156122 0.135141 0.134374 0.131833 0.143384 0.154573 0.167357 0.154357 0.148230 0.137639 0.142355 0.143838 0.157426 0.164301 -0.00000 -1.3386 1.8278 1.4228 2.6752 -130.5134 -148.8917 -139.0341 3.3603 4.2697 -8.4120 8.9663 -9.4120 0.4457 3.3603 4.2697 -8.4120 -20.3505 19.5123 13.9964 -18.3288 10.2097 -20.7512 -42.9869 8.5211 5.7711 -9.4894 -10076.6121 -2379.5125 -1611.3562 -63.7946 198.9602 -26.7608 -60.5113 -6.0182 -26.3301 -2050.6310 -1839.0284 -632.9021 -61.6245 51.3930 -77.2888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-12-05T00:00:00.000 0 Single Point pyributicarb CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.7081964 RMSD=3.568e-09 Dipole=-0.4774073,-0.488045,-0.8010593 Quadrupole=2.252365,6.8961628,-9.1485278,-1.0257299,-3.7889038,-4.3149023 PG=C01 [X(C18H22N2O2S1)] 0 0.764890129 0.4973123955 2.8254463517 0 -0.5834553197 0.3309147524 0.5243836445 0 -0.9566046673 -5.182375499 -1.1719213405 0 -0.5473928445 -1.5656800935 1.7114382193 0 -0.7892921604 -3.3510455611 0.2258025904 0 2.4480734288 3.5501328839 -1.6458310454 0 1.1722943881 3.2690100514 -0.8362853373 0 2.6288169102 5.047548265 -1.9510721086 0 2.3828608773 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