Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Fenhexamid CONF1 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 79 79 536 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H17Cl2NO2)] C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 285.0612999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.417,-2.1019,-.1676;-4.3241,-1.0828,.1811;1.8761,1.868,-.6332;-4.5469,1.8875,.3028;.6449,-.0107,-.3159;3.0364,-.2451,-.7565;4.3166,.585,-.5917;3.0992,-1.4216,.2318;4.5709,1.0319,.8448;3.2974,-.9735,1.675;4.5705,-.1461,1.8116;2.951,-.7764,-2.1936;1.8126,.6623,-.5447;-.645,.4966,-.1709;-1.7113,-.4022,-.0815;-.9468,1.8584,-.0968;-3.0194,.0425,.0766;-2.2466,2.294,.0594;-3.3066,1.4022,.1504;4.2914,1.4488,-1.2567;5.1537,-.0393,-.9241;3.9481,-2.047,-.065;2.2302,-2.0834,.1474;3.8123,1.758,1.1445;5.5284,1.5555,.8942;3.3412,-1.8479,2.3281;2.4352,-.3861,2.008;5.4355,-.7867,1.6074;4.6836,.2062,2.8392;3.8243,-1.3915,-2.4152;2.0649,-1.3934,-2.3544;2.926,.0397,-2.9166;.7105,-1.014,-.2851;-.1533,2.5825,-.1664;-2.454,3.354,.1136;-5.1856,1.1684,.3577; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488613/Gau-1454343.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488613/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenhexamid CONF1 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 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 -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 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7272 1.7261 1.2106 1.3406 0.9633 1.3671 1.3937 1.0059 1.5347 1.5378 1.5346 1.5382 1.5257 1.0904 1.0959 1.5241 1.0954 1.0956 1.524 1.092 1.0924 1.5244 1.0924 1.0951 1.0955 1.0922 1.091 1.0916 1.0906 1.3975 1.3967 1.3906 1.3797 1.0765 1.3916 1.3882 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 110.464 128.9577 116.1347 114.8523 108.1065 109.5305 109.2571 109.8327 113.2842 106.7905 113.4886 110.1028 107.2444 110.243 108.9734 106.5005 112.8883 107.1136 112.353 108.8808 110.7173 104.4132 111.7672 109.7184 109.2145 109.855 109.9965 106.1293 110.6763 109.6348 110.0728 110.3294 109.8279 106.2033 111.2776 109.4841 110.3319 108.9861 110.2361 106.3925 109.9294 112.261 111.2847 107.5279 107.7956 107.8627 123.1844 122.3972 114.3428 118.6019 124.0882 117.3077 119.9831 118.7304 121.2865 121.1576 119.5441 119.2979 120.622 118.5372 120.8406 121.5976 119.7246 118.6778 123.4171 118.773 117.8099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 35 4 4 5 5 5 5 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 17 0.3969 -179.6516 1.3724 -175.5302 178.5021 1.5995 173.3554 -7.201 -3.8048 175.6388 -54.0568 -178.1675 66.3464 -173.7084 62.1808 -53.3053 69.6379 -54.4729 -169.9589 55.9619 -63.8739 -177.9667 175.423 55.5871 -58.5057 -65.2676 174.8965 60.8037 59.1055 178.7468 -60.2443 -59.481 60.1604 -178.8308 177.3059 -63.0528 57.956 19.5152 -163.5549 140.0948 -42.9753 -98.864 78.0659 54.2168 -67.8978 176.1619 178.2513 56.1367 -59.8036 -65.2035 172.6819 56.7416 -57.6769 -179.6082 63.9172 61.1369 -60.7944 -177.269 175.3796 53.4483 -63.0263 -53.3071 67.2324 -176.0015 68.7292 -170.7313 -53.9652 -174.8015 -54.262 62.5041 54.8811 -65.9511 177.6306 176.4039 55.5716 -60.8466 -66.8571 172.3106 55.8924 -0.6213 179.3986 179.8973 -0.0828 -179.3983 0.8392 0.0519 -179.7105 -0.1348 -179.9619 179.8456 0.0184 0.0447 -179.9721 179.8077 -0.2091 0.1986 -179.7533 -179.9707 0.0773 179.9368 -0.1089 -0.0465 179.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 555 A 536 A 854 555 1739.7217100160 36 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= 536 RedAO= T EigKep= 1.37D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 6.81D-07 NBFU= 534 Berny optimization. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00161 0.00311 0.00586 0.00662 0.00826 0.01191 0.01918 0.02002 0.02026 0.02142 0.02168 0.02204 0.02208 0.02225 0.02250 0.02257 0.02285 0.02309 0.02470 0.03672 0.03917 0.04153 0.04240 0.04568 0.04791 0.04903 0.04934 0.05471 0.05520 0.05610 0.05739 0.06200 0.06495 0.07343 0.08132 0.08190 0.08220 0.08330 0.08371 0.08513 0.08766 0.11983 0.12147 0.13844 0.15148 0.15561 0.15891 0.15996 0.16029 0.16033 0.16115 0.16163 0.16879 0.20778 0.22452 0.23212 0.23935 0.24552 0.24955 0.25339 0.25553 0.26561 0.27399 0.27832 0.28201 0.28491 0.29354 0.29490 0.29824 0.30405 0.32653 0.33123 0.34089 0.34154 0.34227 0.34236 0.34282 0.34532 0.34548 0.34571 0.34608 0.34626 0.34736 0.34753 0.35160 0.35846 0.36274 0.36379 0.41508 0.43225 0.45151 0.46267 0.46985 0.47730 0.49673 0.49709 0.52978 0.54843 0.55536 0.65604 0.97850 -1.51205472e-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 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 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 D101 D102 D103 3.32160 3.31715 2.30395 2.56763 1.82549 2.60230 2.65297 1.90440 2.92040 2.92463 2.91702 2.92878 2.90062 2.06204 2.07295 2.90102 2.07235 2.07352 2.89989 2.07013 2.06810 2.90068 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06466 2.65865 2.65124 2.64296 2.61702 2.03763 2.64569 2.63176 2.04596 1.91757 2.25332 2.02550 2.00360 1.89121 1.92030 1.89172 1.92028 1.99131 1.84832 1.96670 1.90671 1.87650 1.92535 1.91000 1.87579 1.97321 1.86612 1.94937 1.90093 1.93877 1.82745 1.94949 1.90225 1.91249 1.91504 1.92357 1.85868 1.93448 1.91539 1.91523 1.92873 1.90908 1.85943 1.94110 1.90732 1.92692 1.90178 1.92293 1.86187 1.91884 1.94458 1.93218 1.88582 1.89043 1.89046 2.15050 2.12443 2.00674 2.07158 2.15476 2.05685 2.08446 2.08841 2.11032 2.11103 2.06850 2.10364 2.12052 2.06021 2.10245 2.11801 2.10385 2.06133 2.15343 2.06203 2.06772 0.00216 -3.13966 -0.01724 -3.10033 -3.11403 0.08606 -3.04941 0.09578 0.04785 -3.09015 -0.95812 -3.10469 1.14795 -3.05822 1.07839 -0.95215 1.21139 -0.93518 -2.96572 0.97206 -1.11973 -3.10921 3.07218 0.98038 -1.00909 -1.13681 3.05458 1.06510 1.04358 3.13377 -1.04445 -1.03888 1.05132 -3.12691 3.08442 -1.10857 0.99639 0.51807 -2.68106 2.62666 -0.57247 -1.54191 1.54214 0.97083 -1.14806 3.10753 3.10696 0.98807 -1.03953 -1.11594 3.04835 1.02075 -0.98570 -3.12086 1.12470 1.08601 -1.04915 -3.08678 3.08992 0.95476 -1.08287 -0.94631 1.15402 -3.08654 1.16516 -3.01770 -0.97507 -3.07665 -0.97632 1.06631 0.94773 -1.15586 3.09026 3.07511 0.97151 -1.06555 -1.16630 3.01329 0.97623 0.00532 -3.13521 -3.13966 0.00299 3.13802 -0.00851 -0.00001 3.13664 -0.00084 3.13855 3.13969 -0.00411 -0.00193 3.14039 -3.13849 0.00384 -0.00023 3.14159 -3.13970 0.00212 -3.14051 0.00086 0.00037 -3.14144 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 -0.00000 0.00004 0.00004 0.00001 -0.00001 -0.00005 -0.00007 0.00009 0.00009 0.00015 0.00014 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00010 -0.00008 -0.00011 -0.00009 -0.00011 -0.00009 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 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0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00011 -0.00009 -0.00011 -0.00009 -0.00012 -0.00010 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 3.32160 3.31713 2.30396 2.56761 1.82549 2.60232 2.65297 1.90440 2.92041 2.92464 2.91702 2.92880 2.90062 2.06204 2.07295 2.90102 2.07235 2.07352 2.89990 2.07013 2.06811 2.90069 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06467 2.65865 2.65124 2.64297 2.61703 2.03763 2.64569 2.63177 2.04596 1.91758 2.25333 2.02549 2.00360 1.89121 1.92030 1.89174 1.92028 1.99130 1.84833 1.96671 1.90671 1.87650 1.92535 1.90999 1.87579 1.97319 1.86612 1.94938 1.90093 1.93877 1.82745 1.94950 1.90224 1.91249 1.91503 1.92357 1.85868 1.93449 1.91539 1.91522 1.92873 1.90909 1.85944 1.94110 1.90732 1.92692 1.90178 1.92292 1.86187 1.91883 1.94458 1.93217 1.88583 1.89044 1.89047 2.15048 2.12444 2.00673 2.07158 2.15475 2.05685 2.08448 2.08839 2.11032 2.11103 2.06851 2.10364 2.12051 2.06022 2.10245 2.11801 2.10384 2.06133 2.15343 2.06204 2.06772 0.00221 -3.13961 -0.01716 -3.10027 -3.11406 0.08601 -3.04933 0.09586 0.04803 -3.08996 -0.95812 -3.10470 1.14795 -3.05822 1.07839 -0.95215 1.21138 -0.93520 -2.96574 0.97208 -1.11971 -3.10920 3.07219 0.98040 -1.00909 -1.13680 3.05460 1.06511 1.04356 3.13375 -1.04447 -1.03889 1.05130 -3.12692 3.08442 -1.10857 0.99639 0.51797 -2.68115 2.62655 -0.57256 -1.54203 1.54205 0.97081 -1.14807 3.10751 3.10695 0.98806 -1.03954 -1.11597 3.04834 1.02074 -0.98573 -3.12089 1.12468 1.08598 -1.04918 -3.08680 3.08990 0.95473 -1.08288 -0.94628 1.15405 -3.08650 1.16518 -3.01768 -0.97504 -3.07663 -0.97630 1.06634 0.94774 -1.15587 3.09026 3.07511 0.97151 -1.06555 -1.16629 3.01329 0.97624 0.00532 -3.13519 -3.13966 0.00301 3.13801 -0.00855 -0.00001 3.13662 -0.00082 3.13855 3.13969 -0.00412 -0.00194 3.14039 -3.13847 0.00386 -0.00024 3.14158 -3.13969 0.00213 -3.14050 0.00087 0.00037 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000444 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.330171e-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 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7577 1.7554 1.2192 1.3587 0.966 1.3771 1.4039 1.0078 1.5454 1.5476 1.5436 1.5498 1.5349 1.0912 1.097 1.5352 1.0966 1.0973 1.5346 1.0955 1.0944 1.535 1.0944 1.0965 1.098 1.0944 1.0938 1.094 1.0926 1.4069 1.403 1.3986 1.3849 1.0783 1.4 1.3927 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 109.8688 129.1056 116.0525 114.7978 108.3586 110.025 108.3878 110.0238 114.0938 105.9009 112.6838 109.2465 107.5157 110.3145 109.4347 107.4748 113.0563 106.9208 111.6907 108.9155 111.0834 104.705 111.6975 108.9908 109.5777 109.7236 110.2123 106.4944 110.8377 109.744 109.7348 110.5081 109.3822 106.5378 111.2171 109.2813 110.4044 108.9639 110.1756 106.6773 109.9413 111.4165 110.7059 108.0498 108.3136 108.3155 123.2143 121.7207 114.9776 118.6926 123.4585 117.8486 119.4309 119.6569 120.9121 120.953 118.5165 120.5299 121.497 118.0413 120.4616 121.3528 120.5415 118.1057 123.3827 118.1458 118.4715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 4 4 5 5 5 5 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 0.1239 -179.8891 -0.9876 -177.6356 -178.421 4.9309 -174.7183 5.4875 2.7418 -177.0524 -54.8962 -177.8859 65.7727 -175.2232 61.787 -54.5544 69.4076 -53.5821 -169.9235 55.6949 -64.156 -178.1445 176.0228 56.1719 -57.8167 -65.1345 175.0146 61.026 59.7926 179.5519 -59.8427 -59.5233 60.236 -179.1586 176.7244 -63.5163 57.0891 29.6835 -153.6133 150.4967 -32.8 -88.3449 88.3584 55.6246 -65.7789 178.0481 178.0158 56.6123 -59.5607 -63.9389 174.6577 58.4846 -56.4764 -178.8123 64.4404 62.224 -60.112 -176.8592 177.0395 54.7036 -62.0436 -54.2195 66.1203 -176.8456 66.7588 -172.9014 -55.8674 -176.2789 -55.939 61.095 54.301 -66.2261 177.0589 176.1908 55.6637 -61.0513 -66.8241 172.6487 55.9338 0.3048 -179.6342 -179.8894 0.1716 179.7953 -0.4878 -0.0004 179.7164 -0.0481 179.8258 179.8908 -0.2353 -0.1108 179.9312 -179.8219 0.22 -0.0131 179.9999 -179.8913 0.1217 -179.9381 0.0496 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0425583411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 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C14H17Cl2NO2 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 0 285.0612999999998 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0.6290917 0.1637278 0.1464049 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 -2.50017020e-01 -9.12829573e-01 -1.14399340e-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 17 17 8 8 7 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 0.005220971 -0.014566217 -0.000919405 -0.012858808 -0.007597463 0.001250713 0.001274964 0.014577841 -0.000884092 -0.011802719 0.008181048 0.001577476 -0.000816350 -0.004315685 0.000885508 0.001070674 -0.001415094 -0.001559450 0.004274982 0.002191570 -0.003189633 -0.001054182 -0.005563332 -0.000060320 0.001978729 0.004174861 0.001153378 -0.001972184 -0.002358062 0.003788326 0.002509799 0.000139680 0.003812456 -0.000409465 -0.001585351 -0.004676755 0.003152638 -0.005748155 -0.000068139 -0.000907347 0.002395482 0.000171264 -0.001195110 0.003550883 0.000218624 0.002898633 0.004952519 -0.000105898 0.002801971 0.002262583 -0.000204626 -0.000755939 0.004922937 0.000185796 0.008709133 -0.000793530 -0.001030199 -0.001573068 0.000860983 -0.000443732 0.000724074 -0.001019470 -0.000063883 0.001157156 -0.000439439 -0.000334365 -0.001324420 0.000317950 -0.000541847 -0.002100511 0.000569518 -0.000384206 0.001499398 0.000931330 0.000099868 -0.000067420 -0.001312539 0.001063094 -0.001148753 0.001158843 -0.000320880 0.001321640 -0.001222415 -0.000607248 0.000240296 0.000558606 0.001615702 0.001658189 -0.001023797 -0.000230107 -0.001616389 -0.000742605 0.000415078 -0.000185292 0.001789157 -0.000713438 0.000114478 -0.001845581 0.000142917 0.002099150 -0.000752963 -0.000284277 -0.001350527 0.000708755 0.000191819 -0.001568392 -0.001942846 0.000050481 0.014577841 0.003522980 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1669.65378687672 -1669.65378789797 -0.000001021247 -1669.65378790216 -0.000000004191 -1669.65378790600 -0.000000003837 -1669.65378790641 -0.000000000411 -1669.65378790683 -0.000000000415 -1669.65378790676 0.000000000063 -1669.65378790679 -0.000000000025 -1669.65378791 8 1.664248321991e+03 -7.396805190953e+03 2.330221348977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 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) PT42735.400S 2024-09-17T02:04:36.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N 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 0.418164 0.382076 -0.293445 -0.217625 0.294026 0.616946 -0.492888 -0.486363 -0.253493 -0.234431 -0.439057 -0.385224 -0.343230 -0.835698 0.350535 0.342240 0.000702 -0.198861 -0.899711 0.173758 0.137884 0.152852 0.138699 0.161666 0.142540 0.146085 0.144698 0.140525 0.148665 0.155630 0.149806 0.163898 0.159090 0.176929 0.137979 0.244631 -0.00000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38861 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30880 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03335 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22783 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25795 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28538 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33940 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39824 0.41274 0.41731 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56770 0.57297 0.57675 0.59012 0.59388 0.59801 0.60156 0.60240 0.61329 0.61559 0.62120 0.63033 0.63436 0.63548 0.63751 0.64743 0.64925 0.65486 0.66991 0.67352 0.67476 0.68220 0.69262 0.69285 0.70113 0.70603 0.71430 0.71868 0.72250 0.72512 0.73144 0.73978 0.74552 0.75051 0.75980 0.76857 0.77656 0.79233 0.79518 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84736 0.85408 0.86234 0.86812 0.87503 0.88529 0.88937 0.89826 0.90818 0.91537 0.91953 0.92741 0.93613 0.94277 0.95026 0.95953 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08825 1.09127 1.09652 1.11958 1.13885 1.14547 1.15260 1.17035 1.18613 1.19735 1.20657 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26721 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36666 1.39041 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52475 1.53155 1.53651 1.55003 1.55829 1.56282 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60462 1.61532 1.62247 1.63287 1.63504 1.64406 1.65117 1.66380 1.67352 1.67637 1.69172 1.69765 1.70081 1.72014 1.72213 1.73319 1.74319 1.75519 1.76809 1.78530 1.79052 1.79187 1.80095 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19584 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34250 2.35000 2.36684 2.37522 2.40430 2.42344 2.42492 2.43141 2.43969 2.44488 2.45864 2.47335 2.49386 2.50789 2.52818 2.53165 2.54051 2.55179 2.56080 2.57657 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69725 2.70885 2.73612 2.74404 2.74971 2.75096 2.75999 2.76743 2.77883 2.79429 2.79932 2.80688 2.82227 2.83093 2.84014 2.86676 2.86846 2.88320 2.90230 2.90644 2.91678 2.94071 2.95912 2.97829 2.98472 3.00405 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23880 3.27666 3.28371 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51576 3.58448 3.62663 3.68450 3.72542 3.77426 3.78496 3.80140 3.81901 3.83086 3.84673 3.86287 3.88022 3.92721 3.95052 3.98804 4.03330 4.08748 4.11058 4.13970 4.15113 4.21184 4.23036 4.28875 4.35746 4.36366 4.82422 4.86013 4.99215 5.08615 5.12929 5.33428 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78223 23.86229 23.87151 23.88063 23.90625 23.94516 23.94858 23.95720 23.96713 23.98378 23.99104 24.00525 24.15752 25.79001 25.89737 26.15250 26.24403 26.56154 26.82066 35.64468 49.92331 50.04714 215.75031 215.80961 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 Cl Cl O O N 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 0.443137 0.394184 -0.287500 -0.220251 0.240797 0.721018 -0.536654 -0.449732 -0.217592 -0.258497 -0.471935 -0.382350 -0.438922 -0.873044 0.342538 0.395470 0.022528 -0.207912 -0.924971 0.179349 0.137490 0.156469 0.138340 0.155726 0.145117 0.148971 0.149993 0.143289 0.151189 0.155228 0.149900 0.167933 0.163585 0.182977 0.141039 0.243094 -0.00000 -3.25381781e-01 -8.86071051e-01 1.63088664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8270 -2.2522 0.4145 2.4348 -120.5552 -133.4026 -129.1372 3.7561 -1.8060 -0.2948 7.1431 -5.7043 -1.4389 3.7561 -1.8060 -0.2948 43.6374 -14.7394 0.2655 10.1780 -28.5074 -0.4452 0.7489 -2.9992 0.5315 2.9182 -7088.6019 -1557.6343 -805.2278 -128.5172 -53.6822 -2.0632 -13.4397 -5.4747 -0.6877 -1592.9507 -1395.0944 -408.3420 6.4891 -0.4745 -18.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1669.6537879 6.68E-9 2.664E-6 5.0505003,-3.5314583,-1.519042,-3.2938305,-0.655768,1.3763072 C01 [X(C14H17Cl2N1O2)] 0.3044467 -0.8990024 0.1292285 -0.000004460 0.000000231 0.000001735 0.000004836 0.000002783 -0.000001018 -0.000002087 0.000007185 -0.000000885 0.000007282 -0.000003252 -0.000003506 -0.000002011 0.000000990 0.000007904 0.000003208 -0.000002778 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-0.000000211 -0.000003423 0.000000820 -0.000000089 -0.000000703 0.000000292 0.000000574 -0.000001811 -0.000000717 0.000001358 0.000000264 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2447,-2.0599,.5389;-4.2264,-1.0099,.9323;1.8781,1.8856,-.8493;-4.5326,1.9149,.3307;.6779,.0042,-.3575;3.0927,-.212,-.8296;4.3423,.6355,-.5002;3.1014,-1.4662,.0769;4.4413,.9896,.9901;3.1773,-1.1268,1.5722;4.4104,-.2642,1.8744;3.1159,-.6329,-2.3146;1.8377,.6817,-.6612;-.6221,.5061,-.1873;-1.6361,-.3737,.2336;-.9709,1.8451,-.4192;-2.9489,.075,.4105;-2.2719,2.2838,-.2387;-3.2786,1.4152,.1756;4.331,1.5434,-1.1054;5.2236,.0532,-.7963;3.9852,-2.0537,-.1995;2.2508,-2.126,-.1354;3.6086,1.65,1.2557;5.3588,1.5579,1.1718;3.2015,-2.0496,2.16;2.2723,-.5871,1.8757;5.3152,-.8588,1.6921;4.4258,.0148,2.9326;4.0135,-1.2228,-2.5211;2.2438,-1.2416,-2.5709;3.125,.245,-2.9649;.7725,-.9866,-.1994;-.2011,2.5298,-.7376;-2.5335,3.3189,-.4185;-5.1315,1.2146,.6209; Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Fenhexamid CONF1 gas EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2447,-2.0599,.5389;-4.2264,-1.0099,.9323;1.8781,1.8856,-.8493;-4.5326,1.9149,.3307;.6779,.0042,-.3575;3.0927,-.212,-.8296;4.3423,.6355,-.5002;3.1014,-1.4662,.0769;4.4413,.9896,.9901;3.1773,-1.1268,1.5722;4.4104,-.2642,1.8744;3.1159,-.6329,-2.3146;1.8377,.6817,-.6612;-.6221,.5061,-.1873;-1.6361,-.3737,.2336;-.9709,1.8451,-.4192;-2.9489,.075,.4105;-2.2719,2.2838,-.2387;-3.2786,1.4152,.1756;4.331,1.5434,-1.1054;5.2236,.0532,-.7963;3.9852,-2.0537,-.1995;2.2508,-2.126,-.1354;3.6086,1.65,1.2557;5.3588,1.5579,1.1718;3.2015,-2.0496,2.16;2.2723,-.5871,1.8757;5.3152,-.8588,1.6921;4.4258,.0148,2.9326;4.0135,-1.2228,-2.521;2.2438,-1.2416,-2.5709;3.125,.245,-2.9649;.7725,-.9866,-.1994;-.2011,2.5298,-.7376;-2.5335,3.3189,-.4185;-5.1315,1.2146,.6209; Optimization Fenhexamid CONF1 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7577 1.7554 1.2192 1.3587 0.966 1.3771 1.4039 1.0078 1.5454 1.5476 1.5436 1.5498 1.5349 1.0912 1.097 1.5352 1.0966 1.0973 1.5346 1.0955 1.0944 1.535 1.0944 1.0965 1.098 1.0944 1.0938 1.094 1.0926 1.4069 1.403 1.3986 1.3849 1.0783 1.4 1.3927 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 109.8688 129.1056 116.0525 114.7978 108.3586 110.025 108.3878 110.0238 114.0938 105.9009 112.6838 109.2465 107.5157 110.3145 109.4347 107.4748 113.0563 106.9208 111.6907 108.9155 111.0834 104.705 111.6975 108.9908 109.5777 109.7236 110.2123 106.4944 110.8377 109.744 109.7348 110.5081 109.3822 106.5378 111.2171 109.2813 110.4044 108.9639 110.1756 106.6773 109.9413 111.4165 110.7059 108.0498 108.3136 108.3155 123.2143 121.7207 114.9776 118.6926 123.4585 117.8486 119.4309 119.6569 120.9121 120.953 118.5165 120.5299 121.497 118.0413 120.4616 121.3528 120.5415 118.1057 123.3827 118.1458 118.4715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 35 4 4 5 5 5 5 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 17 0.1239 -179.8891 -0.9876 -177.6356 -178.421 4.9309 -174.7183 5.4875 2.7418 -177.0524 -54.8962 -177.8859 65.7727 -175.2232 61.787 -54.5544 69.4076 -53.5821 -169.9235 55.6949 -64.156 -178.1445 176.0228 56.1719 -57.8167 -65.1345 175.0146 61.026 59.7926 179.5519 -59.8427 -59.5233 60.236 -179.1586 176.7244 -63.5163 57.0891 29.6835 -153.6133 150.4967 -32.8 -88.3449 88.3584 55.6246 -65.7789 178.0481 178.0158 56.6123 -59.5607 -63.9389 174.6577 58.4846 -56.4764 -178.8123 64.4404 62.224 -60.112 -176.8592 177.0395 54.7036 -62.0436 -54.2195 66.1203 -176.8456 66.7588 -172.9014 -55.8674 -176.2789 -55.939 61.095 54.301 -66.2261 177.0589 176.1908 55.6637 -61.0513 -66.8241 172.6487 55.9338 0.3048 -179.6342 -179.8894 0.1716 179.7953 -0.4878 -0.0004 179.7164 -0.0481 179.8258 179.8908 -0.2353 -0.1108 179.9312 -179.8219 0.22 -0.0131 179.9999 -179.8913 0.1217 -179.9381 0.0496 0.021 -179.9914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00157 0.00302 0.00482 0.00559 0.00619 0.00698 0.00845 0.01213 0.01580 0.01640 0.01733 0.01873 0.01881 0.02024 0.02246 0.02347 0.02631 0.02728 0.02938 0.03669 0.03807 0.03886 0.03923 0.03948 0.03995 0.04357 0.04579 0.04601 0.04651 0.04872 0.05266 0.05358 0.06028 0.06291 0.06739 0.06919 0.07101 0.07334 0.07754 0.07887 0.08277 0.10253 0.11053 0.11213 0.11967 0.12058 0.12479 0.13156 0.14485 0.14923 0.15260 0.17039 0.17593 0.17912 0.18465 0.18935 0.19395 0.19743 0.20466 0.22046 0.22855 0.23539 0.23701 0.24353 0.24773 0.25972 0.26794 0.26882 0.27038 0.27383 0.28213 0.29230 0.31061 0.31913 0.32052 0.32348 0.32389 0.32637 0.32846 0.33045 0.33082 0.33311 0.33334 0.33612 0.34024 0.34127 0.36019 0.36154 0.37034 0.38380 0.40072 0.41059 0.43129 0.46011 0.47013 0.48205 0.50219 0.51468 0.51846 0.60740 0.80136 Angle between quadratic step and forces= 75.19 degrees. 1 2 0.00011398 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 D101 D102 D103 3.32160 3.31715 2.30395 2.56763 1.82549 2.60230 2.65297 1.90440 2.92040 2.92463 2.91702 2.92878 2.90062 2.06204 2.07295 2.90102 2.07235 2.07352 2.89989 2.07013 2.06810 2.90068 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06466 2.65865 2.65124 2.64296 2.61702 2.03763 2.64569 2.63176 2.04596 1.91757 2.25332 2.02550 2.00360 1.89121 1.92030 1.89172 1.92028 1.99131 1.84832 1.96670 1.90671 1.87650 1.92535 1.91000 1.87579 1.97321 1.86612 1.94937 1.90093 1.93877 1.82745 1.94949 1.90225 1.91249 1.91504 1.92357 1.85868 1.93448 1.91539 1.91523 1.92873 1.90908 1.85943 1.94110 1.90732 1.92692 1.90178 1.92293 1.86187 1.91884 1.94458 1.93218 1.88582 1.89043 1.89046 2.15050 2.12443 2.00674 2.07158 2.15476 2.05685 2.08446 2.08841 2.11032 2.11103 2.06850 2.10364 2.12052 2.06021 2.10245 2.11801 2.10385 2.06133 2.15343 2.06203 2.06772 0.00216 -3.13966 -0.01724 -3.10033 -3.11403 0.08606 -3.04941 0.09578 0.04785 -3.09015 -0.95812 -3.10469 1.14795 -3.05822 1.07839 -0.95215 1.21139 -0.93518 -2.96572 0.97206 -1.11973 -3.10921 3.07218 0.98038 -1.00909 -1.13681 3.05458 1.06510 1.04358 3.13377 -1.04445 -1.03888 1.05132 -3.12691 3.08442 -1.10857 0.99639 0.51807 -2.68106 2.62666 -0.57247 -1.54191 1.54214 0.97083 -1.14806 3.10753 3.10696 0.98807 -1.03953 -1.11594 3.04835 1.02075 -0.98570 -3.12086 1.12470 1.08601 -1.04915 -3.08678 3.08992 0.95476 -1.08287 -0.94631 1.15402 -3.08654 1.16516 -3.01770 -0.97507 -3.07665 -0.97632 1.06631 0.94773 -1.15586 3.09026 3.07511 0.97151 -1.06555 -1.16630 3.01329 0.97623 0.00532 -3.13521 -3.13966 0.00299 3.13802 -0.00851 -0.00001 3.13664 -0.00084 3.13855 3.13969 -0.00411 -0.00193 3.14039 -3.13849 0.00384 -0.00023 3.14159 -3.13970 0.00212 -3.14051 0.00086 0.00037 -3.14144 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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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0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00016 0.00015 0.00016 0.00013 -0.00013 -0.00016 0.00008 0.00007 0.00037 0.00036 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00003 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00016 -0.00013 -0.00017 -0.00014 -0.00017 -0.00014 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 0.00003 0.00004 0.00005 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 3.32159 3.31713 2.30396 2.56761 1.82549 2.60231 2.65297 1.90440 2.92041 2.92464 2.91702 2.92880 2.90062 2.06204 2.07295 2.90102 2.07235 2.07351 2.89991 2.07013 2.06811 2.90069 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06467 2.65865 2.65124 2.64297 2.61702 2.03763 2.64570 2.63177 2.04596 1.91758 2.25333 2.02549 2.00361 1.89121 1.92030 1.89173 1.92029 1.99129 1.84833 1.96671 1.90671 1.87650 1.92534 1.91000 1.87579 1.97318 1.86612 1.94939 1.90094 1.93876 1.82746 1.94950 1.90224 1.91249 1.91503 1.92357 1.85868 1.93449 1.91539 1.91521 1.92873 1.90909 1.85944 1.94110 1.90733 1.92692 1.90178 1.92292 1.86187 1.91883 1.94458 1.93217 1.88583 1.89044 1.89047 2.15049 2.12445 2.00672 2.07158 2.15475 2.05685 2.08448 2.08839 2.11031 2.11102 2.06850 2.10365 2.12051 2.06022 2.10245 2.11801 2.10385 2.06133 2.15343 2.06204 2.06772 0.00232 -3.13951 -0.01707 -3.10020 -3.11416 0.08590 -3.04933 0.09585 0.04822 -3.08979 -0.95812 -3.10470 1.14795 -3.05823 1.07838 -0.95216 1.21136 -0.93521 -2.96575 0.97209 -1.11970 -3.10920 3.07221 0.98042 -1.00908 -1.13678 3.05462 1.06512 1.04357 3.13376 -1.04446 -1.03889 1.05131 -3.12692 3.08443 -1.10856 0.99640 0.51792 -2.68118 2.62649 -0.57261 -1.54208 1.54201 0.97080 -1.14808 3.10750 3.10694 0.98806 -1.03955 -1.11597 3.04833 1.02073 -0.98574 -3.12090 1.12466 1.08596 -1.04920 -3.08682 3.08989 0.95472 -1.08290 -0.94628 1.15406 -3.08649 1.16518 -3.01767 -0.97503 -3.07662 -0.97629 1.06635 0.94774 -1.15587 3.09026 3.07511 0.97151 -1.06555 -1.16628 3.01330 0.97624 0.00531 -3.13519 -3.13966 0.00302 3.13802 -0.00854 -0.00001 3.13660 -0.00081 3.13856 3.13969 -0.00413 -0.00195 3.14038 -3.13847 0.00386 -0.00026 3.14157 -3.13970 0.00213 -3.14049 0.00088 0.00039 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000717 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.279345e-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 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7577 1.7554 1.2192 1.3587 0.966 1.3771 1.4039 1.0078 1.5454 1.5476 1.5436 1.5498 1.5349 1.0912 1.097 1.5352 1.0966 1.0973 1.5346 1.0955 1.0944 1.535 1.0944 1.0965 1.098 1.0944 1.0938 1.094 1.0926 1.4069 1.403 1.3986 1.3849 1.0783 1.4 1.3927 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 109.8688 129.1056 116.0525 114.7978 108.3586 110.025 108.3878 110.0238 114.0938 105.9009 112.6838 109.2465 107.5157 110.3145 109.4347 107.4748 113.0563 106.9208 111.6907 108.9155 111.0834 104.705 111.6975 108.9908 109.5777 109.7236 110.2123 106.4944 110.8377 109.744 109.7348 110.5081 109.3822 106.5378 111.2171 109.2813 110.4044 108.9639 110.1756 106.6773 109.9413 111.4165 110.7059 108.0498 108.3136 108.3155 123.2143 121.7207 114.9776 118.6926 123.4585 117.8486 119.4309 119.6569 120.9121 120.953 118.5165 120.5299 121.497 118.0413 120.4616 121.3528 120.5415 118.1057 123.3827 118.1458 118.4715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 4 4 5 5 5 5 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 0.1239 -179.8891 -0.9876 -177.6356 -178.421 4.9309 -174.7183 5.4875 2.7418 -177.0524 -54.8962 -177.8859 65.7727 -175.2232 61.787 -54.5544 69.4076 -53.5821 -169.9235 55.6949 -64.156 -178.1445 176.0228 56.1719 -57.8167 -65.1345 175.0146 61.026 59.7926 179.5519 -59.8427 -59.5233 60.236 -179.1586 176.7244 -63.5163 57.0891 29.6835 -153.6133 150.4967 -32.8 -88.3449 88.3584 55.6246 -65.7789 178.0481 178.0158 56.6123 -59.5607 -63.9389 174.6577 58.4846 -56.4764 -178.8123 64.4404 62.224 -60.112 -176.8592 177.0395 54.7036 -62.0436 -54.2195 66.1203 -176.8456 66.7588 -172.9014 -55.8674 -176.2789 -55.939 61.095 54.301 -66.2261 177.0589 176.1908 55.6637 -61.0513 -66.8241 172.6487 55.9338 0.3048 -179.6342 -179.8894 0.1716 179.7953 -0.4878 -0.0004 179.7164 -0.0481 179.8258 179.8908 -0.2353 -0.1108 179.9312 -179.8219 0.22 -0.0131 179.9999 -179.8913 0.1217 -179.9381 0.0496 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1732.7246400714 36 36 36 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 -0.0429079942 0.000000 3.185563 0.000000 5.219789 6.987369 0.000000 5.162575 3.001650 6.518455 0.000000 2.959803 5.171491 2.285199 5.592272 0.000000 4.909251 7.570359 2.423931 8.000906 2.469978 0.000000 6.289653 8.842098 2.785176 9.005084 3.721142 1.545410 0.000000 4.410741 7.391682 3.686384 8.353101 2.867807 1.547647 2.508013 0.000000 6.467933 8.895578 3.279672 9.045576 4.117080 2.563966 1.534942 2.942842 0.000000 4.635969 7.432196 4.077513 8.380631 3.354041 2.571551 2.959343 1.535156 2.532970 0.000000 6.081820 8.719984 4.295631 9.333175 4.357153 3.008474 2.540191 2.527708 1.534558 1.534973 0.000000 5.403133 8.037074 3.165813 8.484610 3.190630 1.543622 2.530773 2.532588 3.912776 3.918489 4.399893 0.000000 4.296253 6.494160 1.219198 6.563913 1.377079 1.549842 2.510255 2.599154 3.098494 3.170706 3.734025 2.468942 0.000000 2.738463 4.067265 2.931304 4.188651 1.403889 3.837695 4.975995 4.221923 5.221006 4.494182 5.492758 4.449212 2.511189 0.000000 1.757715 2.757289 4.315898 3.692792 2.418021 4.849537 6.107262 4.864385 6.274268 5.052490 6.266151 5.398340 3.739223 1.406897 0.000000 4.030113 4.536098 2.881526 3.640492 2.472060 4.572985 5.449744 5.272041 5.657716 5.477649 6.218301 5.141481 3.049574 1.402976 2.406618 0.000000 2.734668 1.755362 5.307115 2.428915 3.707897 6.174215 7.369231 6.252431 7.469147 6.350098 7.511146 6.686501 4.942471 2.440717 1.398592 2.781066 0.000000 4.530732 4.004961 4.213575 2.360274 3.729915 5.946185 6.821585 6.560137 6.946448 6.678737 7.457278 6.468814 4.431049 2.425871 2.773048 1.384870 2.399715 0.000000 4.042906 2.711467 5.278592 1.358731 4.234292 6.652192 7.690492 7.001238 7.774470 7.077484 8.051531 7.161436 5.235919 2.831117 2.429302 2.421647 1.400038 1.392667 0.000000 6.839301 9.159757 2.489888 8.986881 4.034067 2.165805 1.091184 3.459424 2.170182 3.953527 3.486038 2.770346 2.675169 5.143204 6.408959 5.354606 7.579667 6.700634 7.717777 0.000000 6.934425 9.665409 3.814811 9.995923 4.567045 2.147564 1.096955 2.752205 2.163294 3.345050 2.809721 2.686614 3.446372 5.894743 6.949666 6.459405 8.261104 7.840224 8.665264 1.764333 0.000000 5.281768 8.354695 4.514486 9.411874 3.898478 2.141444 2.729424 1.096642 3.299247 2.156578 2.772102 2.692173 3.508216 5.270679 5.882931 6.309625 7.279079 7.613628 8.058357 3.725507 2.515700 0.000000 3.560544 6.658808 4.091688 7.909494 2.657274 2.203283 3.483317 1.097257 3.971430 2.184621 3.488515 2.779706 2.886259 3.896689 4.279548 5.121443 5.672655 6.317609 6.573529 4.328141 3.744739 1.737093 0.000000 6.150758 8.280544 2.735125 8.197881 3.728256 2.842773 2.156490 3.370075 1.095465 2.827870 2.165540 4.266226 2.783564 4.614123 5.713792 4.880041 6.796777 6.100496 6.975377 2.471348 3.060755 3.997091 4.246983 0.000000 7.556136 9.926071 4.038204 9.933480 5.163644 3.503325 2.163218 3.929362 1.094393 3.482401 2.170953 4.688777 4.065195 6.222933 7.317104 6.532827 8.473264 7.793864 8.695826 2.498371 2.481104 4.100152 4.993970 1.754568 0.000000 4.732550 7.600150 5.127706 8.881431 4.113939 3.510959 3.948132 2.165525 3.484642 1.094389 2.175056 4.694277 4.156867 5.163511 5.470138 6.263353 6.738122 7.381808 7.611503 4.984785 4.153323 2.486263 2.485667 3.830224 4.317952 0.000000 4.040518 6.580450 3.700716 7.413076 2.806944 2.851776 3.380007 2.166995 2.823993 1.096519 2.162325 4.274605 2.869639 3.718747 4.244770 4.658350 5.463186 5.776087 6.141054 4.202853 4.032285 3.064556 2.532445 2.678557 3.823974 1.755906 0.000000 6.767985 9.573057 5.079837 10.321183 5.143022 3.423096 2.825900 2.806930 2.161770 2.158050 1.098005 4.576207 4.472701 6.375568 7.119282 7.161277 8.414913 8.436217 9.018075 3.816449 2.651871 2.602927 3.786367 3.065476 2.472512 2.470784 3.060544 0.000000 6.495260 8.939304 4.928771 9.520082 4.987077 3.997839 3.489400 3.478798 2.173412 2.170882 1.094432 5.446800 4.478649 5.954530 6.646951 6.611168 7.794239 7.750134 8.301772 4.318606 3.813446 3.779285 4.327364 2.480626 2.520327 2.521419 2.473163 1.758728 0.000000 6.141078 8.936859 4.125215 9.540101 4.160881 2.175017 2.765018 2.764189 4.172028 4.178886 4.516257 1.093750 3.438089 5.470323 6.342479 6.218835 7.665076 7.550657 8.210143 3.123608 2.463162 2.465911 3.100707 4.762390 4.814489 4.822366 4.771523 4.424697 5.607468 0.000000 4.744493 7.361388 3.588561 8.018880 2.983879 2.193859 3.495065 2.792352 4.742197 4.248529 5.040903 1.094048 2.740656 4.116976 4.865394 4.948934 6.130775 6.185453 6.715611 3.776353 3.702013 3.052140 2.591156 4.986680 5.616816 4.894064 4.494657 5.268223 6.052130 1.770524 0.000000 6.056692 8.414656 2.953336 8.502245 3.583971 2.183825 2.776512 3.490215 4.234225 4.740203 5.032892 1.092573 2.674828 4.671605 5.768978 5.081036 6.950857 6.380885 7.227625 2.568653 3.023805 3.697476 3.793695 4.474430 4.881113 5.615655 4.985052 5.263391 6.043569 1.772283 1.772546 0.000000 2.401343 5.125524 3.145502 6.069920 1.007765 2.525912 3.932534 2.393749 4.333602 2.990120 4.249289 3.176552 2.032471 2.042858 2.522834 3.332583 3.917662 4.468316 4.724534 4.459168 4.609639 3.385233 1.867506 4.136654 5.421073 3.549183 2.591331 4.922428 4.915075 3.993705 2.802459 3.833893 0.000000 4.876845 5.614341 2.179599 4.503435 2.701066 4.286582 4.928281 5.247718 5.187465 5.488126 5.991245 4.846884 2.752814 2.139029 3.381227 1.078267 3.859326 2.144210 3.398111 4.652822 5.963588 6.230845 5.296324 4.388801 5.958443 6.398843 4.760508 6.914979 6.419001 5.918273 4.854105 4.609127 3.688157 0.000000 5.613296 4.840401 4.658513 2.555238 4.615616 6.655034 7.381333 7.409115 7.487168 7.505980 8.143273 7.150358 5.110834 3.408628 3.855657 2.147999 3.373869 1.082677 2.128935 7.123583 8.424910 8.450207 7.253718 6.581292 8.241205 8.267996 6.604229 9.138408 8.401038 8.240813 6.946497 6.924679 5.432771 2.482797 0.000000 5.082914 2.421696 7.193442 0.966009 6.014237 8.472049 9.557454 8.675430 9.582555 8.684589 9.736782 8.947063 7.106102 4.635660 3.858805 4.334728 2.471161 3.171573 1.916118 9.624273 10.515879 9.719484 8.138138 8.773911 10.510291 9.080883 7.722475 10.704219 9.905737 9.972140 8.403300 9.053580 6.354175 5.280456 3.501142 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1784;4.7688,1.6466,-.5291;-.5309,.1407,.4295;-2.9742,.1244,.7913;-4.1753,.8235,.1155;-2.972,-1.363,.3635;-4.1786,.6518,-1.4098;-2.9523,-1.5504,-1.16;-4.1381,-.8279,-1.8143;-3.0947,.2327,2.3264;-1.6836,.8939,.4114;.7921,.5406,.1833;1.7995,-.441,.1504;1.17,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2432,-.2948;-4.1691,1.8827,.3775;-5.0901,.386,.534;-3.8883,-1.8119,.7652;-2.1563,-1.9209,.8404;-3.3115,1.1736,-1.8291;-5.0656,1.1349,-1.8313;-2.973,-2.6176,-1.4015;-2.0148,-1.1557,-1.5695;-5.0704,-1.3153,-1.5001;-4.0847,-.9245,-2.9032;-4.021,-.2422,2.6623;-2.2584,-.2625,2.8287;-3.1123,1.2793,2.6396;-.6482,-.8438,.6099;.406,2.6355,-.0111;2.7767,3.2436,-.4283;5.3603,.8829,-.5265; 0.6290917 0.1637278 0.1464049 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65378790667 -1669.65378791 1 1.664248321670e+03 -7.396805191389e+03 2.330221349735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.96% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.60D+02 8.75D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 5.27D+01 1.41D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.94D-01 6.85D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.89D-03 5.38D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.70D-06 3.62D-04. 91 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 2.05D-08 1.56D-05. 36 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 3.36D-11 4.41D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 4.07D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 670 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.435 -3.242 203.963 -9.145 -4.965 146.933 357.625 -10.013 341.375 -19.386 -16.695 215.656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28118.700S 2024-09-17T03:03:22.000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38861 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30880 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03335 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22783 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25795 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28538 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33940 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39824 0.41274 0.41731 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56770 0.57297 0.57675 0.59012 0.59388 0.59801 0.60156 0.60240 0.61329 0.61559 0.62120 0.63033 0.63436 0.63548 0.63751 0.64743 0.64925 0.65486 0.66991 0.67352 0.67476 0.68220 0.69262 0.69285 0.70113 0.70603 0.71430 0.71868 0.72250 0.72512 0.73144 0.73978 0.74552 0.75051 0.75980 0.76857 0.77656 0.79233 0.79518 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84736 0.85408 0.86234 0.86812 0.87503 0.88529 0.88937 0.89826 0.90818 0.91537 0.91953 0.92741 0.93613 0.94277 0.95026 0.95953 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08825 1.09127 1.09652 1.11958 1.13885 1.14547 1.15260 1.17035 1.18613 1.19735 1.20657 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26721 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36666 1.39041 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52475 1.53155 1.53651 1.55003 1.55829 1.56282 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60462 1.61532 1.62247 1.63287 1.63504 1.64406 1.65117 1.66380 1.67352 1.67637 1.69172 1.69765 1.70081 1.72014 1.72213 1.73319 1.74319 1.75519 1.76809 1.78530 1.79052 1.79187 1.80095 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19584 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34250 2.35000 2.36684 2.37522 2.40430 2.42344 2.42492 2.43141 2.43969 2.44488 2.45864 2.47335 2.49386 2.50789 2.52818 2.53165 2.54051 2.55179 2.56080 2.57657 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69725 2.70885 2.73612 2.74404 2.74971 2.75096 2.75999 2.76743 2.77883 2.79429 2.79932 2.80688 2.82227 2.83093 2.84014 2.86676 2.86846 2.88320 2.90230 2.90644 2.91678 2.94071 2.95912 2.97829 2.98472 3.00405 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23880 3.27666 3.28371 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51576 3.58448 3.62663 3.68450 3.72542 3.77426 3.78496 3.80140 3.81901 3.83086 3.84673 3.86287 3.88022 3.92721 3.95052 3.98804 4.03330 4.08748 4.11058 4.13970 4.15113 4.21184 4.23036 4.28875 4.35746 4.36366 4.82422 4.86013 4.99215 5.08615 5.12929 5.33428 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78223 23.86229 23.87151 23.88063 23.90625 23.94516 23.94858 23.95720 23.96713 23.98378 23.99104 24.00525 24.15752 25.79001 25.89737 26.15250 26.24403 26.56154 26.82066 35.64468 49.92331 50.04714 215.75031 215.80961 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 Cl Cl O O N 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 0.443137 0.394184 -0.287500 -0.220250 0.240798 0.721018 -0.536654 -0.449731 -0.217592 -0.258497 -0.471935 -0.382350 -0.438922 -0.873044 0.342537 0.395470 0.022528 -0.207912 -0.924971 0.179349 0.137490 0.156469 0.138340 0.155726 0.145117 0.148971 0.149993 0.143289 0.151189 0.155228 0.149900 0.167933 0.163585 0.182977 0.141039 0.243094 -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 Cl Cl O O N C C C C C C C C C C C C C C 0.443137 0.394184 -0.287500 0.022843 0.404382 0.721018 -0.219815 -0.154922 0.083251 0.040466 -0.177457 0.090711 -0.438922 -0.873044 0.342537 0.578447 0.022528 -0.066873 -0.924971 0.00000 -3.25381991e-01 -8.86070267e-01 1.63088692e-01 2.67435421e+02 -3.24170684e+00 2.03963067e+02 -9.14542742e+00 -4.96466915e+00 1.46933045e+02 -10.2410 -0.6434 -0.0018 0.0009 0.0017 2.6910 10.5335 28.2334 44.4643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5260 28.2142 44.4637 78.8387 92.2775 118.5310 163.8310 169.1877 208.9046 222.2394 236.0762 253.3343 258.8384 264.6174 298.0246 303.8688 337.7970 359.3962 375.3294 384.1485 396.6338 430.2979 447.4203 463.7639 487.5323 501.6409 538.8784 560.6324 564.4766 586.1907 600.0060 608.0658 698.4441 734.2585 760.5725 794.4805 806.1308 845.3920 847.0660 855.0463 884.0054 892.0258 925.0271 949.6645 952.8855 979.1653 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17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenhexamid CONF1 gas Redundant internal coordinates found in file. 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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 555 A 536 A 536 854 555 79 79 1732.7246400714 36 36 36 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 -0.0429079942 0.000000 3.185563 0.000000 5.219789 6.987369 0.000000 5.162575 3.001650 6.518455 0.000000 2.959803 5.171491 2.285199 5.592272 0.000000 4.909251 7.570359 2.423931 8.000906 2.469978 0.000000 6.289653 8.842098 2.785176 9.005084 3.721142 1.545410 0.000000 4.410741 7.391682 3.686384 8.353101 2.867807 1.547647 2.508013 0.000000 6.467933 8.895578 3.279672 9.045576 4.117080 2.563966 1.534942 2.942842 0.000000 4.635969 7.432196 4.077513 8.380631 3.354041 2.571551 2.959343 1.535156 2.532970 0.000000 6.081820 8.719984 4.295631 9.333175 4.357153 3.008474 2.540191 2.527708 1.534558 1.534973 0.000000 5.403133 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7.001238 7.774470 7.077484 8.051531 7.161436 5.235919 2.831117 2.429302 2.421647 1.400038 1.392667 0.000000 6.839301 9.159757 2.489888 8.986881 4.034067 2.165805 1.091184 3.459424 2.170182 3.953527 3.486038 2.770346 2.675169 5.143204 6.408959 5.354606 7.579667 6.700634 7.717777 0.000000 6.934425 9.665409 3.814811 9.995923 4.567045 2.147564 1.096955 2.752205 2.163294 3.345050 2.809721 2.686614 3.446372 5.894743 6.949666 6.459405 8.261104 7.840224 8.665264 1.764333 0.000000 5.281768 8.354695 4.514486 9.411874 3.898478 2.141444 2.729424 1.096642 3.299247 2.156578 2.772102 2.692173 3.508216 5.270679 5.882931 6.309625 7.279079 7.613628 8.058357 3.725507 2.515700 0.000000 3.560544 6.658808 4.091688 7.909494 2.657274 2.203283 3.483317 1.097257 3.971430 2.184621 3.488515 2.779706 2.886259 3.896689 4.279548 5.121443 5.672655 6.317609 6.573529 4.328141 3.744739 1.737093 0.000000 6.150758 8.280544 2.735125 8.197881 3.728256 2.842773 2.156490 3.370075 1.095465 2.827870 2.165540 4.266226 2.783564 4.614123 5.713792 4.880041 6.796777 6.100496 6.975377 2.471348 3.060755 3.997091 4.246983 0.000000 7.556136 9.926071 4.038204 9.933480 5.163644 3.503325 2.163218 3.929362 1.094393 3.482401 2.170953 4.688777 4.065195 6.222933 7.317104 6.532827 8.473264 7.793864 8.695826 2.498371 2.481104 4.100152 4.993970 1.754568 0.000000 4.732550 7.600150 5.127706 8.881431 4.113939 3.510959 3.948132 2.165525 3.484642 1.094389 2.175056 4.694277 4.156867 5.163511 5.470138 6.263353 6.738122 7.381808 7.611503 4.984785 4.153323 2.486263 2.485667 3.830224 4.317952 0.000000 4.040518 6.580450 3.700716 7.413076 2.806944 2.851776 3.380007 2.166995 2.823993 1.096519 2.162325 4.274605 2.869639 3.718747 4.244770 4.658350 5.463186 5.776087 6.141054 4.202853 4.032285 3.064556 2.532445 2.678557 3.823974 1.755906 0.000000 6.767985 9.573057 5.079837 10.321183 5.143022 3.423096 2.825900 2.806930 2.161770 2.158050 1.098005 4.576207 4.472701 6.375568 7.119282 7.161277 8.414913 8.436217 9.018075 3.816449 2.651871 2.602927 3.786367 3.065476 2.472512 2.470784 3.060544 0.000000 6.495260 8.939304 4.928771 9.520082 4.987077 3.997839 3.489400 3.478798 2.173412 2.170882 1.094432 5.446800 4.478649 5.954530 6.646951 6.611168 7.794239 7.750134 8.301772 4.318606 3.813446 3.779285 4.327364 2.480626 2.520327 2.521419 2.473163 1.758728 0.000000 6.141078 8.936859 4.125215 9.540101 4.160881 2.175017 2.765018 2.764189 4.172028 4.178886 4.516257 1.093750 3.438089 5.470323 6.342479 6.218835 7.665076 7.550657 8.210143 3.123608 2.463162 2.465911 3.100707 4.762390 4.814489 4.822366 4.771523 4.424697 5.607468 0.000000 4.744493 7.361388 3.588561 8.018880 2.983879 2.193859 3.495065 2.792352 4.742197 4.248529 5.040903 1.094048 2.740656 4.116976 4.865394 4.948934 6.130775 6.185453 6.715611 3.776353 3.702013 3.052140 2.591156 4.986680 5.616816 4.894064 4.494657 5.268223 6.052130 1.770524 0.000000 6.056692 8.414656 2.953336 8.502245 3.583971 2.183825 2.776512 3.490215 4.234225 4.740203 5.032892 1.092573 2.674828 4.671605 5.768978 5.081036 6.950857 6.380885 7.227625 2.568653 3.023805 3.697476 3.793695 4.474430 4.881113 5.615655 4.985052 5.263391 6.043569 1.772283 1.772546 0.000000 2.401343 5.125524 3.145502 6.069920 1.007765 2.525912 3.932534 2.393749 4.333602 2.990120 4.249289 3.176552 2.032471 2.042858 2.522834 3.332583 3.917662 4.468316 4.724534 4.459168 4.609639 3.385233 1.867506 4.136654 5.421073 3.549183 2.591331 4.922428 4.915075 3.993705 2.802459 3.833893 0.000000 4.876845 5.614341 2.179599 4.503435 2.701066 4.286582 4.928281 5.247718 5.187465 5.488126 5.991245 4.846884 2.752814 2.139029 3.381227 1.078267 3.859326 2.144210 3.398111 4.652822 5.963588 6.230845 5.296324 4.388801 5.958443 6.398843 4.760508 6.914979 6.419001 5.918273 4.854105 4.609127 3.688157 0.000000 5.613296 4.840401 4.658513 2.555238 4.615616 6.655034 7.381333 7.409115 7.487168 7.505980 8.143273 7.150358 5.110834 3.408628 3.855657 2.147999 3.373869 1.082677 2.128935 7.123583 8.424910 8.450207 7.253718 6.581292 8.241205 8.267996 6.604229 9.138408 8.401038 8.240813 6.946497 6.924679 5.432771 2.482797 0.000000 5.082914 2.421696 7.193442 0.966009 6.014237 8.472049 9.557454 8.675430 9.582555 8.684589 9.736782 8.947063 7.106102 4.635660 3.858805 4.334728 2.471161 3.171573 1.916118 9.624273 10.515879 9.719484 8.138138 8.773911 10.510291 9.080883 7.722475 10.704219 9.905737 9.972140 8.403300 9.053580 6.354175 5.280456 3.501142 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1784;4.7688,1.6466,-.5291;-.5309,.1407,.4295;-2.9742,.1244,.7913;-4.1753,.8235,.1155;-2.972,-1.363,.3635;-4.1786,.6518,-1.4098;-2.9523,-1.5504,-1.16;-4.1381,-.8279,-1.8143;-3.0947,.2327,2.3264;-1.6836,.8939,.4114;.7921,.5406,.1833;1.7995,-.441,.1504;1.17,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2432,-.2948;-4.1691,1.8827,.3775;-5.0901,.386,.534;-3.8883,-1.8119,.7652;-2.1563,-1.9209,.8404;-3.3115,1.1736,-1.8291;-5.0656,1.1349,-1.8313;-2.973,-2.6176,-1.4015;-2.0148,-1.1557,-1.5695;-5.0704,-1.3153,-1.5001;-4.0847,-.9245,-2.9032;-4.021,-.2422,2.6623;-2.2584,-.2625,2.8287;-3.1123,1.2793,2.6396;-.6482,-.8438,.6099;.406,2.6355,-.0111;2.7767,3.2436,-.4283;5.3603,.8829,-.5265; 0.6290917 0.1637278 0.1464049 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65378790678 -1669.65378790665 0.000000000125 -1669.65378790671 -0.000000000059 -1669.65378791 3 1.664248321838e+03 -7.396805191735e+03 2.330221349913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 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. PT525.200S 2024-09-17T03:04:28.000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38861 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30880 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03335 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22783 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25795 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28538 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33940 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39824 0.41274 0.41731 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56770 0.57297 0.57675 0.59012 0.59388 0.59801 0.60156 0.60240 0.61329 0.61559 0.62120 0.63033 0.63436 0.63548 0.63751 0.64743 0.64925 0.65486 0.66991 0.67352 0.67476 0.68220 0.69262 0.69285 0.70113 0.70603 0.71430 0.71868 0.72250 0.72512 0.73144 0.73978 0.74552 0.75051 0.75980 0.76857 0.77656 0.79233 0.79518 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84736 0.85408 0.86234 0.86812 0.87503 0.88529 0.88937 0.89826 0.90818 0.91537 0.91953 0.92741 0.93613 0.94277 0.95026 0.95953 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08825 1.09127 1.09652 1.11958 1.13885 1.14547 1.15260 1.17035 1.18613 1.19735 1.20657 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26721 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36666 1.39041 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52475 1.53155 1.53651 1.55003 1.55829 1.56282 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60462 1.61532 1.62247 1.63287 1.63504 1.64406 1.65117 1.66380 1.67352 1.67637 1.69172 1.69765 1.70081 1.72014 1.72213 1.73319 1.74319 1.75519 1.76809 1.78530 1.79052 1.79187 1.80095 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19584 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34250 2.35000 2.36684 2.37522 2.40430 2.42344 2.42492 2.43141 2.43969 2.44488 2.45864 2.47335 2.49386 2.50789 2.52818 2.53165 2.54051 2.55179 2.56080 2.57657 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69725 2.70885 2.73612 2.74404 2.74971 2.75096 2.75999 2.76743 2.77883 2.79429 2.79932 2.80688 2.82227 2.83093 2.84014 2.86676 2.86846 2.88320 2.90230 2.90644 2.91678 2.94071 2.95912 2.97829 2.98472 3.00405 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23880 3.27666 3.28371 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51576 3.58448 3.62663 3.68450 3.72542 3.77426 3.78496 3.80140 3.81901 3.83086 3.84673 3.86287 3.88022 3.92721 3.95052 3.98804 4.03330 4.08748 4.11058 4.13970 4.15113 4.21184 4.23036 4.28875 4.35746 4.36366 4.82422 4.86013 4.99215 5.08615 5.12929 5.33428 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78223 23.86229 23.87151 23.88063 23.90625 23.94516 23.94858 23.95720 23.96713 23.98378 23.99104 24.00525 24.15752 25.79001 25.89737 26.15250 26.24403 26.56154 26.82066 35.64468 49.92331 50.04714 215.75031 215.80961 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 Cl Cl O O N 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 0.443137 0.394184 -0.287500 -0.220250 0.240798 0.721018 -0.536654 -0.449731 -0.217592 -0.258497 -0.471935 -0.382350 -0.438922 -0.873044 0.342538 0.395470 0.022528 -0.207912 -0.924971 0.179349 0.137490 0.156469 0.138340 0.155726 0.145117 0.148971 0.149993 0.143289 0.151189 0.155228 0.149900 0.167933 0.163585 0.182977 0.141039 0.243094 -0.00000 -0.8270 -2.2522 0.4145 2.4348 -120.5552 -133.4026 -129.1372 3.7562 -1.8060 -0.2948 7.1431 -5.7043 -1.4389 3.7562 -1.8060 -0.2948 43.6374 -14.7394 0.2655 10.1780 -28.5074 -0.4452 0.7489 -2.9992 0.5315 2.9182 -7088.6020 -1557.6343 -805.2278 -128.5171 -53.6822 -2.0632 -13.4397 -5.4747 -0.6877 -1592.9507 -1395.0944 -408.3420 6.4891 -0.4745 -18.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Fenhexamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6537879 RMSD=4.690e-10 Dipole=0.3044468,-0.8990022,0.1292284 Quadrupole=5.0504987,-3.5314567,-1.519042,-3.2938333,-0.6557671,1.3763073 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.2447192433 -2.0598963061 0.53889393 0 -4.2264171391 -1.0098972429 0.9323286444 0 1.8781049054 1.8856349202 -0.8492536972 0 -4.5325936285 1.914864646 0.3307235133 0 0.6779012757 0.0042007575 -0.3574699803 0 3.092675404 -0.2119530408 -0.8296312926 0 4.3423306836 0.6354598439 -0.5001715784 0 3.10140774 -1.4662479782 0.0769437872 0 4.4413429905 0.9895778487 0.9900776187 0 3.1772604962 -1.1268298952 1.5721845582 0 4.4103942205 -0.2641673987 1.8744036975 0 3.1159328149 -0.6328991024 -2.3145660111 0 1.837674071 0.6817026634 -0.6612199165 0 -0.6221347701 0.5060645266 -0.1873384088 0 -1.6361152664 -0.3737343082 0.2335601915 0 -0.97085451 1.8450919952 -0.4191630687 0 -2.9489039863 0.0749752959 0.4104962226 0 -2.27194441 2.2837988057 -0.2387023755 0 -3.2786238848 1.4152093609 0.1756269635 0 4.3310241542 1.5433758768 -1.1053525952 0 5.2235517711 0.0531595115 -0.7962910451 0 3.985174173 -2.0537418908 -0.1995200276 0 2.2507708793 -2.1260259498 -0.1353844436 0 3.6086335501 1.6499623292 1.2556539883 0 5.358776602 1.5579029223 1.1717884928 0 3.2015063338 -2.0496339677 2.1600040002 0 2.2723204691 -0.5871023204 1.8757165487 0 5.3152444168 -0.8588432038 1.6921346638 0 4.4257598054 0.0148011323 2.9325731941 0 4.0135033658 -1.2228318435 -2.521050178 0 2.2437822233 -1.2416429374 -2.5709347948 0 3.1250106561 0.2450223073 -2.9648646823 0 0.7725478993 -0.9865790811 -0.1993971521 0 -0.201142175 2.5297763308 -0.737611397 0 -2.5334551526 3.3189225356 -0.4184798525 0 -5.1314543302 1.2146371938 0.6209332587 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2447,-2.0599,.5389;-4.2264,-1.0099,.9323;1.8781,1.8856,-.8493;-4.5326,1.9149,.3307;.6779,.0042,-.3575;3.0927,-.212,-.8296;4.3423,.6355,-.5002;3.1014,-1.4662,.0769;4.4413,.9896,.9901;3.1773,-1.1268,1.5722;4.4104,-.2642,1.8744;3.1159,-.6329,-2.3146;1.8377,.6817,-.6612;-.6221,.5061,-.1873;-1.6361,-.3737,.2336;-.9709,1.8451,-.4192;-2.9489,.075,.4105;-2.2719,2.2838,-.2387;-3.2786,1.4152,.1756;4.331,1.5434,-1.1054;5.2236,.0532,-.7963;3.9852,-2.0537,-.1995;2.2508,-2.126,-.1354;3.6086,1.65,1.2557;5.3588,1.5579,1.1718;3.2015,-2.0496,2.16;2.2723,-.5871,1.8757;5.3152,-.8588,1.6921;4.4258,.0148,2.9326;4.0135,-1.2228,-2.521;2.2438,-1.2416,-2.5709;3.125,.245,-2.9649;.7725,-.9866,-.1994;-.2011,2.5298,-.7376;-2.5335,3.3189,-.4185;-5.1315,1.2146,.6209; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenhexamid CONF1 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1732.7246400714 36 36 36 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 -0.0429079942 0.000000 3.185563 0.000000 5.219789 6.987369 0.000000 5.162575 3.001650 6.518455 0.000000 2.959803 5.171491 2.285199 5.592272 0.000000 4.909251 7.570359 2.423931 8.000906 2.469978 0.000000 6.289653 8.842098 2.785176 9.005084 3.721142 1.545410 0.000000 4.410741 7.391682 3.686384 8.353101 2.867807 1.547647 2.508013 0.000000 6.467933 8.895578 3.279672 9.045576 4.117080 2.563966 1.534942 2.942842 0.000000 4.635969 7.432196 4.077513 8.380631 3.354041 2.571551 2.959343 1.535156 2.532970 0.000000 6.081820 8.719984 4.295631 9.333175 4.357153 3.008474 2.540191 2.527708 1.534558 1.534973 0.000000 5.403133 8.037074 3.165813 8.484610 3.190630 1.543622 2.530773 2.532588 3.912776 3.918489 4.399893 0.000000 4.296253 6.494160 1.219198 6.563913 1.377079 1.549842 2.510255 2.599154 3.098494 3.170706 3.734025 2.468942 0.000000 2.738463 4.067265 2.931304 4.188651 1.403889 3.837695 4.975995 4.221923 5.221006 4.494182 5.492758 4.449212 2.511189 0.000000 1.757715 2.757289 4.315898 3.692792 2.418021 4.849537 6.107262 4.864385 6.274268 5.052490 6.266151 5.398340 3.739223 1.406897 0.000000 4.030113 4.536098 2.881526 3.640492 2.472060 4.572985 5.449744 5.272041 5.657716 5.477649 6.218301 5.141481 3.049574 1.402976 2.406618 0.000000 2.734668 1.755362 5.307115 2.428915 3.707897 6.174215 7.369231 6.252431 7.469147 6.350098 7.511146 6.686501 4.942471 2.440717 1.398592 2.781066 0.000000 4.530732 4.004961 4.213575 2.360274 3.729915 5.946185 6.821585 6.560137 6.946448 6.678737 7.457278 6.468814 4.431049 2.425871 2.773048 1.384870 2.399715 0.000000 4.042906 2.711467 5.278592 1.358731 4.234292 6.652192 7.690492 7.001238 7.774470 7.077484 8.051531 7.161436 5.235919 2.831117 2.429302 2.421647 1.400038 1.392667 0.000000 6.839301 9.159757 2.489888 8.986881 4.034067 2.165805 1.091184 3.459424 2.170182 3.953527 3.486038 2.770346 2.675169 5.143204 6.408959 5.354606 7.579667 6.700634 7.717777 0.000000 6.934425 9.665409 3.814811 9.995923 4.567045 2.147564 1.096955 2.752205 2.163294 3.345050 2.809721 2.686614 3.446372 5.894743 6.949666 6.459405 8.261104 7.840224 8.665264 1.764333 0.000000 5.281768 8.354695 4.514486 9.411874 3.898478 2.141444 2.729424 1.096642 3.299247 2.156578 2.772102 2.692173 3.508216 5.270679 5.882931 6.309625 7.279079 7.613628 8.058357 3.725507 2.515700 0.000000 3.560544 6.658808 4.091688 7.909494 2.657274 2.203283 3.483317 1.097257 3.971430 2.184621 3.488515 2.779706 2.886259 3.896689 4.279548 5.121443 5.672655 6.317609 6.573529 4.328141 3.744739 1.737093 0.000000 6.150758 8.280544 2.735125 8.197881 3.728256 2.842773 2.156490 3.370075 1.095465 2.827870 2.165540 4.266226 2.783564 4.614123 5.713792 4.880041 6.796777 6.100496 6.975377 2.471348 3.060755 3.997091 4.246983 0.000000 7.556136 9.926071 4.038204 9.933480 5.163644 3.503325 2.163218 3.929362 1.094393 3.482401 2.170953 4.688777 4.065195 6.222933 7.317104 6.532827 8.473264 7.793864 8.695826 2.498371 2.481104 4.100152 4.993970 1.754568 0.000000 4.732550 7.600150 5.127706 8.881431 4.113939 3.510959 3.948132 2.165525 3.484642 1.094389 2.175056 4.694277 4.156867 5.163511 5.470138 6.263353 6.738122 7.381808 7.611503 4.984785 4.153323 2.486263 2.485667 3.830224 4.317952 0.000000 4.040518 6.580450 3.700716 7.413076 2.806944 2.851776 3.380007 2.166995 2.823993 1.096519 2.162325 4.274605 2.869639 3.718747 4.244770 4.658350 5.463186 5.776087 6.141054 4.202853 4.032285 3.064556 2.532445 2.678557 3.823974 1.755906 0.000000 6.767985 9.573057 5.079837 10.321183 5.143022 3.423096 2.825900 2.806930 2.161770 2.158050 1.098005 4.576207 4.472701 6.375568 7.119282 7.161277 8.414913 8.436217 9.018075 3.816449 2.651871 2.602927 3.786367 3.065476 2.472512 2.470784 3.060544 0.000000 6.495260 8.939304 4.928771 9.520082 4.987077 3.997839 3.489400 3.478798 2.173412 2.170882 1.094432 5.446800 4.478649 5.954530 6.646951 6.611168 7.794239 7.750134 8.301772 4.318606 3.813446 3.779285 4.327364 2.480626 2.520327 2.521419 2.473163 1.758728 0.000000 6.141078 8.936859 4.125215 9.540101 4.160881 2.175017 2.765018 2.764189 4.172028 4.178886 4.516257 1.093750 3.438089 5.470323 6.342479 6.218835 7.665076 7.550657 8.210143 3.123608 2.463162 2.465911 3.100707 4.762390 4.814489 4.822366 4.771523 4.424697 5.607468 0.000000 4.744493 7.361388 3.588561 8.018880 2.983879 2.193859 3.495065 2.792352 4.742197 4.248529 5.040903 1.094048 2.740656 4.116976 4.865394 4.948934 6.130775 6.185453 6.715611 3.776353 3.702013 3.052140 2.591156 4.986680 5.616816 4.894064 4.494657 5.268223 6.052130 1.770524 0.000000 6.056692 8.414656 2.953336 8.502245 3.583971 2.183825 2.776512 3.490215 4.234225 4.740203 5.032892 1.092573 2.674828 4.671605 5.768978 5.081036 6.950857 6.380885 7.227625 2.568653 3.023805 3.697476 3.793695 4.474430 4.881113 5.615655 4.985052 5.263391 6.043569 1.772283 1.772546 0.000000 2.401343 5.125524 3.145502 6.069920 1.007765 2.525912 3.932534 2.393749 4.333602 2.990120 4.249289 3.176552 2.032471 2.042858 2.522834 3.332583 3.917662 4.468316 4.724534 4.459168 4.609639 3.385233 1.867506 4.136654 5.421073 3.549183 2.591331 4.922428 4.915075 3.993705 2.802459 3.833893 0.000000 4.876845 5.614341 2.179599 4.503435 2.701066 4.286582 4.928281 5.247718 5.187465 5.488126 5.991245 4.846884 2.752814 2.139029 3.381227 1.078267 3.859326 2.144210 3.398111 4.652822 5.963588 6.230845 5.296324 4.388801 5.958443 6.398843 4.760508 6.914979 6.419001 5.918273 4.854105 4.609127 3.688157 0.000000 5.613296 4.840401 4.658513 2.555238 4.615616 6.655034 7.381333 7.409115 7.487168 7.505980 8.143273 7.150358 5.110834 3.408628 3.855657 2.147999 3.373869 1.082677 2.128935 7.123583 8.424910 8.450207 7.253718 6.581292 8.241205 8.267996 6.604229 9.138408 8.401038 8.240813 6.946497 6.924679 5.432771 2.482797 0.000000 5.082914 2.421696 7.193442 0.966009 6.014237 8.472049 9.557454 8.675430 9.582555 8.684589 9.736782 8.947063 7.106102 4.635660 3.858805 4.334728 2.471161 3.171573 1.916118 9.624273 10.515879 9.719484 8.138138 8.773911 10.510291 9.080883 7.722475 10.704219 9.905737 9.972140 8.403300 9.053580 6.354175 5.280456 3.501142 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1784;4.7688,1.6466,-.5291;-.5309,.1407,.4295;-2.9742,.1244,.7913;-4.1753,.8235,.1155;-2.972,-1.363,.3635;-4.1786,.6518,-1.4098;-2.9523,-1.5504,-1.16;-4.1381,-.8279,-1.8143;-3.0947,.2327,2.3264;-1.6836,.8939,.4114;.7921,.5406,.1833;1.7995,-.441,.1504;1.17,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2432,-.2948;-4.1691,1.8827,.3775;-5.0901,.386,.534;-3.8883,-1.8119,.7652;-2.1563,-1.9209,.8404;-3.3115,1.1736,-1.8291;-5.0656,1.1349,-1.8313;-2.973,-2.6176,-1.4015;-2.0148,-1.1557,-1.5695;-5.0704,-1.3153,-1.5001;-4.0847,-.9245,-2.9032;-4.021,-.2422,2.6623;-2.2584,-.2625,2.8287;-3.1123,1.2793,2.6396;-.6482,-.8438,.6099;.406,2.6355,-.0111;2.7767,3.2436,-.4283;5.3603,.8829,-.5265; 0.6290917 0.1637278 0.1464049 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65378790677 -1669.65378790680 -0.000000000024 -1669.65378790696 -0.000000000163 -1669.65378791 3 1.664248321838e+03 -7.396805191736e+03 2.330221349913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3897 282.44 0.0003 0.000 79 81 0.69144 79 82 -0.10001 -1669.49246890 2 Singlet-A 4.4854 276.42 0.0662 0.000 77 82 -0.20001 78 82 -0.10504 79 80 0.64016 79 82 -0.13910 3 Singlet-A 4.9614 249.90 0.3683 0.000 77 80 0.12867 78 80 0.11336 79 80 0.16802 79 82 0.65242 4 Singlet-A 5.0238 246.79 0.0026 0.000 77 80 -0.13694 77 82 -0.25694 78 80 0.24870 78 82 0.54179 78 87 0.11332 78 88 -0.13306 5 Singlet-A 5.2796 234.84 0.0002 0.000 77 81 0.59814 78 81 0.32846 6 Singlet-A 5.3872 230.14 0.0000 0.000 79 83 0.50801 79 84 -0.46290 79 85 -0.12532 7 Singlet-A 5.4497 227.51 0.0028 0.000 77 80 -0.28265 77 82 0.11881 78 80 0.57631 78 82 -0.25824 8 Singlet-A 5.5243 224.43 0.0012 0.000 79 83 0.42877 79 84 0.52014 79 85 -0.17266 9 Singlet-A 5.7903 214.12 0.0018 0.000 77 81 -0.32417 78 81 0.60537 10 Singlet-A 5.8778 210.94 0.2343 0.000 77 80 0.48446 77 82 0.21653 78 80 0.23324 79 80 0.11221 79 82 -0.13880 79 85 0.19380 79 87 -0.17695 79 88 0.15031 PT14041.300S 2024-09-17T03:33:49.000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38861 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30880 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03335 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22783 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25795 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28538 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33940 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39824 0.41274 0.41731 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56770 0.57297 0.57675 0.59012 0.59388 0.59801 0.60156 0.60240 0.61329 0.61559 0.62120 0.63033 0.63436 0.63548 0.63751 0.64743 0.64925 0.65486 0.66991 0.67352 0.67476 0.68220 0.69262 0.69285 0.70113 0.70603 0.71430 0.71868 0.72250 0.72512 0.73144 0.73978 0.74552 0.75051 0.75980 0.76857 0.77656 0.79233 0.79518 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84736 0.85408 0.86234 0.86812 0.87503 0.88529 0.88937 0.89826 0.90818 0.91537 0.91953 0.92741 0.93613 0.94277 0.95026 0.95953 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08825 1.09127 1.09652 1.11958 1.13885 1.14547 1.15260 1.17035 1.18613 1.19735 1.20657 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26721 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36666 1.39041 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52475 1.53155 1.53651 1.55003 1.55829 1.56282 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60462 1.61532 1.62247 1.63287 1.63504 1.64406 1.65117 1.66380 1.67352 1.67637 1.69172 1.69765 1.70081 1.72014 1.72213 1.73319 1.74319 1.75519 1.76809 1.78530 1.79052 1.79187 1.80095 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19584 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34250 2.35000 2.36684 2.37522 2.40430 2.42344 2.42492 2.43141 2.43969 2.44488 2.45864 2.47335 2.49386 2.50789 2.52818 2.53165 2.54051 2.55179 2.56080 2.57657 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69725 2.70885 2.73612 2.74404 2.74971 2.75096 2.75999 2.76743 2.77883 2.79429 2.79932 2.80688 2.82227 2.83093 2.84014 2.86676 2.86846 2.88320 2.90230 2.90644 2.91678 2.94071 2.95912 2.97829 2.98472 3.00405 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23880 3.27666 3.28371 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51576 3.58448 3.62663 3.68450 3.72542 3.77426 3.78496 3.80140 3.81901 3.83086 3.84673 3.86287 3.88022 3.92721 3.95052 3.98804 4.03330 4.08748 4.11058 4.13970 4.15113 4.21184 4.23036 4.28875 4.35746 4.36366 4.82422 4.86013 4.99215 5.08615 5.12929 5.33428 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78223 23.86229 23.87151 23.88063 23.90625 23.94516 23.94858 23.95720 23.96713 23.98378 23.99104 24.00525 24.15752 25.79001 25.89737 26.15250 26.24403 26.56154 26.82066 35.64468 49.92331 50.04714 215.75031 215.80961 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 Cl Cl O O N 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 0.443137 0.394184 -0.287500 -0.220250 0.240798 0.721018 -0.536654 -0.449731 -0.217592 -0.258497 -0.471935 -0.382350 -0.438922 -0.873044 0.342538 0.395470 0.022528 -0.207912 -0.924971 0.179349 0.137490 0.156469 0.138340 0.155726 0.145117 0.148971 0.149993 0.143289 0.151189 0.155228 0.149900 0.167933 0.163585 0.182977 0.141039 0.243094 -0.00000 -0.8270 -2.2522 0.4145 2.4348 -120.5552 -133.4026 -129.1372 3.7562 -1.8060 -0.2948 7.1431 -5.7043 -1.4389 3.7562 -1.8060 -0.2948 43.6374 -14.7394 0.2655 10.1780 -28.5074 -0.4452 0.7489 -2.9992 0.5315 2.9182 -7088.6020 -1557.6343 -805.2278 -128.5171 -53.6822 -2.0632 -13.4397 -5.4747 -0.6877 -1592.9507 -1395.0944 -408.3420 6.4891 -0.4745 -18.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Fenhexamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6537879 RMSD=4.773e-10 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.2447192433 -2.0598963061 0.53889393 0 -4.2264171391 -1.0098972429 0.9323286444 0 1.8781049054 1.8856349202 -0.8492536972 0 -4.5325936285 1.914864646 0.3307235133 0 0.6779012757 0.0042007575 -0.3574699803 0 3.092675404 -0.2119530408 -0.8296312926 0 4.3423306836 0.6354598439 -0.5001715784 0 3.10140774 -1.4662479782 0.0769437872 0 4.4413429905 0.9895778487 0.9900776187 0 3.1772604962 -1.1268298952 1.5721845582 0 4.4103942205 -0.2641673987 1.8744036975 0 3.1159328149 -0.6328991024 -2.3145660111 0 1.837674071 0.6817026634 -0.6612199165 0 -0.6221347701 0.5060645266 -0.1873384088 0 -1.6361152664 -0.3737343082 0.2335601915 0 -0.97085451 1.8450919952 -0.4191630687 0 -2.9489039863 0.0749752959 0.4104962226 0 -2.27194441 2.2837988057 -0.2387023755 0 -3.2786238848 1.4152093609 0.1756269635 0 4.3310241542 1.5433758768 -1.1053525952 0 5.2235517711 0.0531595115 -0.7962910451 0 3.985174173 -2.0537418908 -0.1995200276 0 2.2507708793 -2.1260259498 -0.1353844436 0 3.6086335501 1.6499623292 1.2556539883 0 5.358776602 1.5579029223 1.1717884928 0 3.2015063338 -2.0496339677 2.1600040002 0 2.2723204691 -0.5871023204 1.8757165487 0 5.3152444168 -0.8588432038 1.6921346638 0 4.4257598054 0.0148011323 2.9325731941 0 4.0135033658 -1.2228318435 -2.521050178 0 2.2437822233 -1.2416429374 -2.5709347948 0 3.1250106561 0.2450223073 -2.9648646823 0 0.7725478993 -0.9865790811 -0.1993971521 0 -0.201142175 2.5297763308 -0.737611397 0 -2.5334551526 3.3189225356 -0.4184798525 0 -5.1314543302 1.2146371938 0.6209332587 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2447,-2.0599,.5389;-4.2264,-1.0099,.9323;1.8781,1.8856,-.8493;-4.5326,1.9149,.3307;.6779,.0042,-.3575;3.0927,-.212,-.8296;4.3423,.6355,-.5002;3.1014,-1.4662,.0769;4.4413,.9896,.9901;3.1773,-1.1268,1.5722;4.4104,-.2642,1.8744;3.1159,-.6329,-2.3146;1.8377,.6817,-.6612;-.6221,.5061,-.1873;-1.6361,-.3737,.2336;-.9709,1.8451,-.4192;-2.9489,.075,.4105;-2.2719,2.2838,-.2387;-3.2786,1.4152,.1756;4.331,1.5434,-1.1054;5.2236,.0532,-.7963;3.9852,-2.0537,-.1995;2.2508,-2.126,-.1354;3.6086,1.65,1.2557;5.3588,1.5579,1.1718;3.2015,-2.0496,2.16;2.2723,-.5871,1.8757;5.3152,-.8588,1.6921;4.4258,.0148,2.9326;4.0135,-1.2228,-2.521;2.2438,-1.2416,-2.5709;3.125,.245,-2.9649;.7725,-.9866,-.1994;-.2011,2.5298,-.7376;-2.5335,3.3189,-.4185;-5.1315,1.2146,.6209; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenhexamid CONF1 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1024 A 910 A 910 1323 1024 79 79 1732.7246400714 36 36 36 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 -0.0429079942 0.000000 3.185563 0.000000 5.219789 6.987369 0.000000 5.162575 3.001650 6.518455 0.000000 2.959803 5.171491 2.285199 5.592272 0.000000 4.909251 7.570359 2.423931 8.000906 2.469978 0.000000 6.289653 8.842098 2.785176 9.005084 3.721142 1.545410 0.000000 4.410741 7.391682 3.686384 8.353101 2.867807 1.547647 2.508013 0.000000 6.467933 8.895578 3.279672 9.045576 4.117080 2.563966 1.534942 2.942842 0.000000 4.635969 7.432196 4.077513 8.380631 3.354041 2.571551 2.959343 1.535156 2.532970 0.000000 6.081820 8.719984 4.295631 9.333175 4.357153 3.008474 2.540191 2.527708 1.534558 1.534973 0.000000 5.403133 8.037074 3.165813 8.484610 3.190630 1.543622 2.530773 2.532588 3.912776 3.918489 4.399893 0.000000 4.296253 6.494160 1.219198 6.563913 1.377079 1.549842 2.510255 2.599154 3.098494 3.170706 3.734025 2.468942 0.000000 2.738463 4.067265 2.931304 4.188651 1.403889 3.837695 4.975995 4.221923 5.221006 4.494182 5.492758 4.449212 2.511189 0.000000 1.757715 2.757289 4.315898 3.692792 2.418021 4.849537 6.107262 4.864385 6.274268 5.052490 6.266151 5.398340 3.739223 1.406897 0.000000 4.030113 4.536098 2.881526 3.640492 2.472060 4.572985 5.449744 5.272041 5.657716 5.477649 6.218301 5.141481 3.049574 1.402976 2.406618 0.000000 2.734668 1.755362 5.307115 2.428915 3.707897 6.174215 7.369231 6.252431 7.469147 6.350098 7.511146 6.686501 4.942471 2.440717 1.398592 2.781066 0.000000 4.530732 4.004961 4.213575 2.360274 3.729915 5.946185 6.821585 6.560137 6.946448 6.678737 7.457278 6.468814 4.431049 2.425871 2.773048 1.384870 2.399715 0.000000 4.042906 2.711467 5.278592 1.358731 4.234292 6.652192 7.690492 7.001238 7.774470 7.077484 8.051531 7.161436 5.235919 2.831117 2.429302 2.421647 1.400038 1.392667 0.000000 6.839301 9.159757 2.489888 8.986881 4.034067 2.165805 1.091184 3.459424 2.170182 3.953527 3.486038 2.770346 2.675169 5.143204 6.408959 5.354606 7.579667 6.700634 7.717777 0.000000 6.934425 9.665409 3.814811 9.995923 4.567045 2.147564 1.096955 2.752205 2.163294 3.345050 2.809721 2.686614 3.446372 5.894743 6.949666 6.459405 8.261104 7.840224 8.665264 1.764333 0.000000 5.281768 8.354695 4.514486 9.411874 3.898478 2.141444 2.729424 1.096642 3.299247 2.156578 2.772102 2.692173 3.508216 5.270679 5.882931 6.309625 7.279079 7.613628 8.058357 3.725507 2.515700 0.000000 3.560544 6.658808 4.091688 7.909494 2.657274 2.203283 3.483317 1.097257 3.971430 2.184621 3.488515 2.779706 2.886259 3.896689 4.279548 5.121443 5.672655 6.317609 6.573529 4.328141 3.744739 1.737093 0.000000 6.150758 8.280544 2.735125 8.197881 3.728256 2.842773 2.156490 3.370075 1.095465 2.827870 2.165540 4.266226 2.783564 4.614123 5.713792 4.880041 6.796777 6.100496 6.975377 2.471348 3.060755 3.997091 4.246983 0.000000 7.556136 9.926071 4.038204 9.933480 5.163644 3.503325 2.163218 3.929362 1.094393 3.482401 2.170953 4.688777 4.065195 6.222933 7.317104 6.532827 8.473264 7.793864 8.695826 2.498371 2.481104 4.100152 4.993970 1.754568 0.000000 4.732550 7.600150 5.127706 8.881431 4.113939 3.510959 3.948132 2.165525 3.484642 1.094389 2.175056 4.694277 4.156867 5.163511 5.470138 6.263353 6.738122 7.381808 7.611503 4.984785 4.153323 2.486263 2.485667 3.830224 4.317952 0.000000 4.040518 6.580450 3.700716 7.413076 2.806944 2.851776 3.380007 2.166995 2.823993 1.096519 2.162325 4.274605 2.869639 3.718747 4.244770 4.658350 5.463186 5.776087 6.141054 4.202853 4.032285 3.064556 2.532445 2.678557 3.823974 1.755906 0.000000 6.767985 9.573057 5.079837 10.321183 5.143022 3.423096 2.825900 2.806930 2.161770 2.158050 1.098005 4.576207 4.472701 6.375568 7.119282 7.161277 8.414913 8.436217 9.018075 3.816449 2.651871 2.602927 3.786367 3.065476 2.472512 2.470784 3.060544 0.000000 6.495260 8.939304 4.928771 9.520082 4.987077 3.997839 3.489400 3.478798 2.173412 2.170882 1.094432 5.446800 4.478649 5.954530 6.646951 6.611168 7.794239 7.750134 8.301772 4.318606 3.813446 3.779285 4.327364 2.480626 2.520327 2.521419 2.473163 1.758728 0.000000 6.141078 8.936859 4.125215 9.540101 4.160881 2.175017 2.765018 2.764189 4.172028 4.178886 4.516257 1.093750 3.438089 5.470323 6.342479 6.218835 7.665076 7.550657 8.210143 3.123608 2.463162 2.465911 3.100707 4.762390 4.814489 4.822366 4.771523 4.424697 5.607468 0.000000 4.744493 7.361388 3.588561 8.018880 2.983879 2.193859 3.495065 2.792352 4.742197 4.248529 5.040903 1.094048 2.740656 4.116976 4.865394 4.948934 6.130775 6.185453 6.715611 3.776353 3.702013 3.052140 2.591156 4.986680 5.616816 4.894064 4.494657 5.268223 6.052130 1.770524 0.000000 6.056692 8.414656 2.953336 8.502245 3.583971 2.183825 2.776512 3.490215 4.234225 4.740203 5.032892 1.092573 2.674828 4.671605 5.768978 5.081036 6.950857 6.380885 7.227625 2.568653 3.023805 3.697476 3.793695 4.474430 4.881113 5.615655 4.985052 5.263391 6.043569 1.772283 1.772546 0.000000 2.401343 5.125524 3.145502 6.069920 1.007765 2.525912 3.932534 2.393749 4.333602 2.990120 4.249289 3.176552 2.032471 2.042858 2.522834 3.332583 3.917662 4.468316 4.724534 4.459168 4.609639 3.385233 1.867506 4.136654 5.421073 3.549183 2.591331 4.922428 4.915075 3.993705 2.802459 3.833893 0.000000 4.876845 5.614341 2.179599 4.503435 2.701066 4.286582 4.928281 5.247718 5.187465 5.488126 5.991245 4.846884 2.752814 2.139029 3.381227 1.078267 3.859326 2.144210 3.398111 4.652822 5.963588 6.230845 5.296324 4.388801 5.958443 6.398843 4.760508 6.914979 6.419001 5.918273 4.854105 4.609127 3.688157 0.000000 5.613296 4.840401 4.658513 2.555238 4.615616 6.655034 7.381333 7.409115 7.487168 7.505980 8.143273 7.150358 5.110834 3.408628 3.855657 2.147999 3.373869 1.082677 2.128935 7.123583 8.424910 8.450207 7.253718 6.581292 8.241205 8.267996 6.604229 9.138408 8.401038 8.240813 6.946497 6.924679 5.432771 2.482797 0.000000 5.082914 2.421696 7.193442 0.966009 6.014237 8.472049 9.557454 8.675430 9.582555 8.684589 9.736782 8.947063 7.106102 4.635660 3.858805 4.334728 2.471161 3.171573 1.916118 9.624273 10.515879 9.719484 8.138138 8.773911 10.510291 9.080883 7.722475 10.704219 9.905737 9.972140 8.403300 9.053580 6.354175 5.280456 3.501142 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1784;4.7688,1.6466,-.5291;-.5309,.1407,.4295;-2.9742,.1244,.7913;-4.1753,.8235,.1155;-2.972,-1.363,.3635;-4.1786,.6518,-1.4098;-2.9523,-1.5504,-1.16;-4.1381,-.8279,-1.8143;-3.0947,.2327,2.3264;-1.6836,.8939,.4114;.7921,.5406,.1833;1.7995,-.441,.1504;1.17,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2432,-.2948;-4.1691,1.8827,.3775;-5.0901,.386,.534;-3.8883,-1.8119,.7652;-2.1563,-1.9209,.8404;-3.3115,1.1736,-1.8291;-5.0656,1.1349,-1.8313;-2.973,-2.6176,-1.4015;-2.0148,-1.1557,-1.5695;-5.0704,-1.3153,-1.5001;-4.0847,-.9245,-2.9032;-4.021,-.2422,2.6623;-2.2584,-.2625,2.8287;-3.1123,1.2793,2.6396;-.6482,-.8438,.6099;.406,2.6355,-.0111;2.7767,3.2436,-.4283;5.3603,.8829,-.5265; 0.6290917 0.1637278 0.1464049 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= 910 RedAO= T EigKep= 1.20D-06 NBF= 910 NBsUse= 906 1.00D-06 EigRej= 8.99D-07 NBFU= 906 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= 1004 1004 1004 1004 1004 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65826085425 -1669.71431805183 -0.056057197577 -1669.71386650759 0.000451544242 -1669.71477795980 -0.000911452215 -1669.71481851716 -0.000040557359 -1669.71482311047 -0.000004593307 -1669.71482411220 -0.000001001727 -1669.71482416423 -0.000000052037 -1669.71482417995 -0.000000015712 -1669.71482418025 -0.000000000305 -1669.71482418049 -0.000000000244 -1669.71482418046 0.000000000035 -1669.71482418 12 1.664015285607e+03 -7.397002497882e+03 2.330590656017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413462822 LenY= 1412413222 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. PT12500.700S 2024-09-17T03:59:57.000 -101.58015 -101.57886 -19.17271 -19.10235 -14.36425 -10.28412 -10.26210 -10.26016 -10.25838 -10.24534 -10.19997 -10.19085 -10.19005 -10.18170 -10.17240 -10.17132 -10.16740 -10.16575 -10.16303 -9.49457 -9.49348 -7.25846 -7.25737 -7.24964 -7.24961 -7.24863 -7.24839 -1.08483 -1.05490 -0.96483 -0.91824 -0.87345 -0.85617 -0.84656 -0.78393 -0.75953 -0.74969 -0.74832 -0.68874 -0.67223 -0.63605 -0.62278 -0.61298 -0.59509 -0.57960 -0.55906 -0.54323 -0.51177 -0.49665 -0.47446 -0.46775 -0.46280 -0.45491 -0.45260 -0.44975 -0.44176 -0.43422 -0.42754 -0.42388 -0.41830 -0.40467 -0.38835 -0.38775 -0.37925 -0.37833 -0.37436 -0.36367 -0.36283 -0.35597 -0.35067 -0.34702 -0.33468 -0.32901 -0.31195 -0.30803 -0.30729 -0.26666 -0.26505 -0.22808 -0.04168 -0.03353 -0.03229 -0.00723 -0.00046 0.00820 0.00981 0.01722 0.01896 0.02386 0.02938 0.03567 0.03732 0.03803 0.04514 0.04892 0.05636 0.05840 0.05987 0.06811 0.07112 0.07380 0.07643 0.08561 0.08698 0.08749 0.08881 0.09204 0.09353 0.10115 0.10557 0.11185 0.11312 0.11606 0.11856 0.12262 0.12604 0.12795 0.13455 0.13585 0.14209 0.14536 0.14980 0.15349 0.15487 0.15931 0.16408 0.16483 0.16687 0.16907 0.17158 0.17621 0.17847 0.18138 0.18265 0.18559 0.18827 0.19281 0.19461 0.19665 0.19771 0.20219 0.20453 0.20563 0.20896 0.21180 0.21848 0.22000 0.22309 0.22625 0.23004 0.23319 0.23373 0.23929 0.24076 0.24419 0.24653 0.24899 0.25137 0.25367 0.25909 0.26247 0.26456 0.26816 0.27027 0.27174 0.27804 0.28179 0.28500 0.28839 0.29170 0.29349 0.29511 0.29831 0.30374 0.30995 0.31129 0.31752 0.31913 0.32431 0.32797 0.32916 0.33256 0.34137 0.34599 0.34980 0.35335 0.35687 0.36284 0.36577 0.36920 0.37581 0.37923 0.38077 0.38722 0.39047 0.39310 0.39749 0.40207 0.40636 0.41074 0.41609 0.41883 0.42327 0.43012 0.43267 0.43493 0.43775 0.44667 0.44761 0.45846 0.46026 0.46128 0.47399 0.47863 0.48250 0.48995 0.49487 0.49580 0.49989 0.50845 0.50997 0.51457 0.51473 0.52338 0.52728 0.53324 0.53763 0.53817 0.54215 0.54920 0.54947 0.55168 0.55474 0.55902 0.56595 0.56824 0.57151 0.57710 0.58034 0.58527 0.58896 0.58919 0.59810 0.60164 0.60491 0.60732 0.60971 0.61306 0.61676 0.62056 0.62732 0.63030 0.63975 0.64752 0.64979 0.65234 0.65657 0.66164 0.66468 0.67171 0.67852 0.68010 0.68612 0.69502 0.69874 0.70299 0.70442 0.70955 0.71089 0.71577 0.71851 0.72303 0.72961 0.73084 0.73799 0.74388 0.74873 0.75930 0.76004 0.76823 0.77931 0.78001 0.78196 0.79279 0.79524 0.79874 0.81145 0.82719 0.83530 0.84707 0.84732 0.85690 0.86211 0.86542 0.87517 0.88222 0.88279 0.88374 0.89730 0.90662 0.90934 0.92223 0.92696 0.93089 0.94084 0.95046 0.95607 0.96524 0.96874 0.97485 0.97732 0.98323 0.99156 0.99686 1.00273 1.01099 1.01775 1.02989 1.03806 1.04796 1.05385 1.06078 1.06830 1.07065 1.07597 1.08268 1.08854 1.08887 1.09745 1.10089 1.11010 1.11585 1.11688 1.12017 1.13095 1.13247 1.13760 1.14325 1.14452 1.15352 1.15628 1.16264 1.16277 1.17056 1.17617 1.17897 1.18756 1.18996 1.19563 1.19642 1.20338 1.21308 1.21504 1.22328 1.23352 1.23631 1.24415 1.24941 1.25369 1.26079 1.26539 1.26576 1.26895 1.27501 1.28420 1.28710 1.29329 1.30134 1.30796 1.30975 1.31560 1.32123 1.32602 1.32982 1.33581 1.33899 1.34389 1.35353 1.35947 1.36125 1.36637 1.37113 1.37357 1.37699 1.38824 1.39080 1.39365 1.40494 1.40765 1.41584 1.41814 1.42770 1.43240 1.43663 1.44264 1.45163 1.45513 1.46218 1.47099 1.47259 1.48076 1.48634 1.49147 1.49936 1.51502 1.51660 1.51934 1.52668 1.53151 1.53316 1.54058 1.54179 1.54677 1.55126 1.55843 1.56175 1.56820 1.57353 1.58194 1.58305 1.58770 1.59326 1.60331 1.60438 1.60915 1.62126 1.62738 1.63508 1.64246 1.64756 1.65727 1.66887 1.67792 1.69191 1.70200 1.71644 1.73194 1.73968 1.74352 1.75187 1.77181 1.78227 1.79140 1.79694 1.80832 1.81723 1.82776 1.84167 1.85551 1.85983 1.86414 1.86741 1.88837 1.91576 1.91630 1.93011 1.93190 1.94786 1.95287 1.96193 1.97159 1.97617 1.98418 1.98937 1.99833 2.00358 2.01526 2.02773 2.03451 2.04161 2.05080 2.05282 2.06719 2.06910 2.08332 2.08512 2.09014 2.09992 2.10819 2.11413 2.13464 2.14458 2.15050 2.16130 2.16979 2.17523 2.18306 2.18946 2.19646 2.20016 2.21428 2.22452 2.23288 2.23594 2.25382 2.25902 2.25995 2.26671 2.27031 2.29552 2.30317 2.32481 2.32944 2.33292 2.35063 2.35530 2.36664 2.37699 2.38698 2.38867 2.40267 2.42293 2.44914 2.46680 2.48629 2.48992 2.51404 2.52988 2.53958 2.56551 2.57971 2.58735 2.59331 2.60857 2.62646 2.63624 2.65510 2.66966 2.69720 2.70649 2.74820 2.76116 2.76854 2.78077 2.78697 2.78937 2.80457 2.80804 2.81185 2.82035 2.83693 2.84064 2.84682 2.85170 2.86792 2.86822 2.87960 2.88585 2.89128 2.89708 2.91078 2.91695 2.91974 2.93166 2.93833 2.94736 2.95565 2.96591 2.97141 2.98532 3.00251 3.00980 3.02297 3.03169 3.04460 3.05128 3.05667 3.06189 3.07061 3.07913 3.09145 3.10473 3.12299 3.12838 3.13782 3.15067 3.15718 3.16121 3.17502 3.17598 3.19312 3.20019 3.21397 3.21837 3.22268 3.22965 3.23407 3.24781 3.26548 3.26846 3.28045 3.28138 3.28582 3.29392 3.30504 3.30843 3.32809 3.33372 3.34666 3.35377 3.35559 3.36437 3.37723 3.38530 3.39473 3.40974 3.41633 3.42510 3.43451 3.43982 3.44828 3.45262 3.46659 3.47062 3.49178 3.49865 3.50866 3.51262 3.52699 3.54422 3.55888 3.56561 3.57807 3.58627 3.59310 3.61773 3.62049 3.63130 3.64614 3.67813 3.69001 3.70377 3.70939 3.72901 3.73234 3.74765 3.76130 3.76948 3.77967 3.78691 3.79036 3.80045 3.81996 3.82405 3.85019 3.86591 3.87012 3.88078 3.90468 3.91404 3.93627 3.93845 3.94793 3.96404 3.96833 3.99049 4.00512 4.01319 4.02300 4.04655 4.05189 4.05829 4.07184 4.07863 4.09401 4.10306 4.10842 4.12084 4.12778 4.15698 4.17136 4.18448 4.19643 4.19813 4.23915 4.24227 4.26115 4.27102 4.28884 4.32522 4.33622 4.34027 4.34943 4.35400 4.35662 4.36365 4.36909 4.37694 4.38257 4.40337 4.41430 4.42169 4.43145 4.43704 4.45760 4.48045 4.48520 4.50173 4.50782 4.51789 4.52521 4.53170 4.54891 4.56078 4.57540 4.59713 4.61195 4.61684 4.62504 4.64497 4.65873 4.66480 4.67316 4.68397 4.69482 4.70387 4.72735 4.74354 4.75201 4.76046 4.77323 4.78446 4.78921 4.80171 4.80380 4.81034 4.83839 4.85013 4.86711 4.89882 4.91526 4.92076 4.94479 5.00658 5.01009 5.02580 5.04150 5.10475 5.12653 5.14764 5.14919 5.16245 5.17463 5.18260 5.20538 5.21093 5.21973 5.23024 5.24653 5.26647 5.28291 5.28508 5.33474 5.34835 5.40721 5.43738 5.45879 5.48979 5.49311 5.54342 5.55526 5.56196 5.56911 5.57948 5.59173 5.61875 5.62503 5.63134 5.65478 5.66522 5.72633 5.74909 5.81096 5.81880 5.83822 5.84442 5.86044 5.89438 5.91179 5.91253 5.92268 5.93033 5.97513 6.06221 6.09967 6.25979 6.34346 6.38675 6.43106 6.57816 6.75674 6.82420 6.94572 7.07797 7.08178 7.10642 7.12792 7.16010 7.17173 7.18884 7.21264 7.22587 7.26950 7.27545 7.29525 7.30558 7.32701 7.33300 7.33711 7.35952 7.37232 7.38022 7.38422 7.39384 7.41564 7.44571 7.48653 7.49059 7.50153 7.51426 7.52775 7.56402 7.58924 7.62422 7.63347 7.63555 7.64774 7.68235 7.73169 7.76465 7.76489 7.79148 7.82896 7.83562 7.83736 7.84785 7.88976 7.90146 7.90474 7.95550 7.98784 8.04604 8.05528 8.09103 8.09420 8.12522 8.16878 8.23157 8.25137 8.27960 8.28936 8.30798 8.38146 8.42053 8.45439 8.47640 8.47882 8.58658 8.60503 8.68452 8.80221 8.84184 8.98048 9.34600 9.99399 10.18866 10.37082 10.63604 10.87363 11.28290 11.39526 14.37525 14.45626 14.47281 14.50126 14.55714 14.70001 14.88043 14.88175 15.10424 15.11878 23.98101 24.24976 24.37634 24.45175 24.47176 24.51648 24.52503 24.53894 24.86330 24.95603 25.12927 25.31395 25.35390 25.74841 25.92205 26.27144 26.97590 27.09369 28.17857 28.72759 36.14773 50.19538 50.49943 216.00918 216.22331 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 Cl Cl O O N 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 -0.413123 -0.275064 -0.761212 -0.667828 -0.635430 -0.541863 -0.023730 -0.283059 -0.203280 -0.162075 -0.523452 -0.164790 0.819267 0.170202 0.453953 0.085902 0.776925 -0.164483 -0.270613 0.142482 0.130148 0.135061 0.134490 0.164162 0.122809 0.120534 0.164283 0.158171 0.129530 0.157097 0.150364 0.163297 0.305769 0.185802 0.143210 0.276544 -0.00000 -0.7718 -2.1771 0.3935 2.3431 -120.4523 -132.7051 -128.6363 3.9362 -1.7413 -0.3138 6.8123 -5.4405 -1.3718 3.9362 -1.7413 -0.3138 43.5261 -14.5181 0.3202 12.4176 -26.3907 -0.4434 1.8300 -2.8458 0.3368 2.5150 -7088.4618 -1554.6098 -804.2371 -115.9333 -53.0069 -1.6303 -13.3739 -5.7310 -1.0139 -1579.5508 -1391.4641 -406.7759 4.5402 -1.1660 -17.8150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Fenhexamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.7148242 RMSD=3.710e-09 Dipole=0.2836206,-0.8677273,0.128213 Quadrupole=4.8090097,-3.336493,-1.4725167,-3.3914135,-0.5494665,1.3432657 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.2447192433 -2.0598963061 0.53889393 0 -4.2264171391 -1.0098972429 0.9323286444 0 1.8781049054 1.8856349202 -0.8492536972 0 -4.5325936285 1.914864646 0.3307235133 0 0.6779012757 0.0042007575 -0.3574699803 0 3.092675404 -0.2119530408 -0.8296312926 0 4.3423306836 0.6354598439 -0.5001715784 0 3.10140774 -1.4662479782 0.0769437872 0 4.4413429905 0.9895778487 0.9900776187 0 3.1772604962 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-0.201142175 2.5297763308 -0.737611397 0 -2.5334551526 3.3189225356 -0.4184798525 0 -5.1314543302 1.2146371938 0.6209332587