Gaussian 16 GINC-CIBELES19 ALCAMI Optimization Fenhexamid CONF9 water 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 scrf=(smd,Solvent=Water) 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:-1.1749,-1.183,-1.6939;-4.0042,.1184,-1.5996;1.2743,.7289,-.847;-4.5659,1.5321,.9747;.5207,-.6836,.7224;2.8377,-.9325,-.0188;3.9169,-.1474,-.7761;3.3175,-1.1376,1.4277;4.3411,1.1506,-.094;3.6681,.1723,2.122;4.7527,.9179,1.3546;2.631,-2.2938,-.6955;1.4972,-.1993,-.0835;-.773,-.1353,.7572;-1.6495,-.2808,-.3146;-1.2141,.5477,1.8831;-2.9228,.2785,-.2656;-2.4839,1.0839,1.9491;-3.3514,.9696,.8687;3.5994,.0442,-1.8031;4.7909,-.8035,-.8472;4.2125,-1.767,1.3836;2.5957,-1.7086,2.0178;3.5296,1.8815,-.1257;5.1695,1.5932,-.6529;3.9987,-.0323,3.1429;2.7765,.8031,2.2102;5.6759,.3291,1.3822;4.9772,1.8702,1.8407;3.579,-2.833,-.7283;1.9156,-2.9163,-.1562;2.2759,-2.183,-1.7216;.7388,-1.4042,1.3958;-.5423,.6604,2.7234;-2.8095,1.6124,2.8352;-5.0941,1.4066,.1755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488615/Gau-1147198.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488615/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF9 water 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 1.7152 1.7246 1.2224 1.3427 0.9661 1.3555 1.4056 1.0101 1.5344 1.5378 1.5342 1.5293 1.5265 1.0919 1.0951 1.5234 1.095 1.0933 1.5239 1.0926 1.0929 1.5235 1.0923 1.0958 1.0952 1.0925 1.0911 1.091 1.0915 1.3921 1.3888 1.3916 1.3799 1.0818 1.3957 1.3903 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 112.0062 122.5736 119.72 117.4162 108.2439 109.3289 110.5102 109.7913 112.1633 106.7755 114.2027 110.4554 106.6667 110.6006 108.4609 106.0323 112.6952 107.0835 111.8001 108.9337 110.7948 105.1424 111.7135 110.4554 109.0578 109.2873 110.0749 106.0979 110.7955 109.5422 110.1439 110.3003 109.7624 106.1943 111.1802 109.4905 110.1996 108.9243 110.4103 106.5127 109.556 112.1252 111.6226 107.6116 107.7342 108.0131 120.7483 123.3879 115.7866 121.3079 120.2839 118.3975 119.9935 119.5298 120.4636 121.4755 118.9314 119.593 120.6134 118.8187 120.5658 120.3323 120.3881 119.2713 123.3246 117.9409 118.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.5267 179.6083 -1.812 -178.7229 -175.4624 7.6267 69.9715 -111.2374 -116.24 62.5511 -52.9481 -178.3547 66.8511 -172.5147 62.0787 -52.7155 70.2414 -55.1651 -169.9593 55.3944 -64.3721 -179.0331 174.6696 54.9031 -59.7579 -66.7887 173.4447 58.7837 57.0356 176.4439 -62.2077 -61.5722 57.8361 179.1845 176.6094 -63.9823 57.3661 13.2183 -169.9613 134.1023 -49.0773 -105.5892 71.2312 53.079 -68.7911 174.9802 178.4089 56.5389 -59.6899 -65.7079 172.422 56.1933 -58.2412 179.8477 63.3972 60.4504 -61.4607 -177.9113 175.6438 53.7327 -62.7178 -52.8996 67.5045 -175.6566 69.6407 -169.9551 -53.1162 -174.2134 -53.8092 63.0296 55.6089 -65.1292 178.2444 177.0749 56.3368 -60.2896 -66.2532 173.0087 56.3823 1.8335 -179.491 -176.9798 1.6957 -179.3256 0.7914 -0.4997 179.6173 -2.1328 177.339 179.1856 -1.3426 -1.0757 179.9789 178.8065 -0.1388 -0.6198 179.2441 179.899 -0.237 -178.6969 1.4317 0.2601 -179.6112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1759.0288640899 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= 1.63D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 6.75D-07 NBFU= 534 Berny optimization. local minimum Step number 35 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00314 0.00333 0.00601 0.00657 0.00859 0.00920 0.01163 0.01885 0.01977 0.02015 0.02168 0.02188 0.02230 0.02274 0.02285 0.02313 0.02395 0.02547 0.02889 0.03846 0.03994 0.04250 0.04647 0.04822 0.04834 0.04926 0.05191 0.05499 0.05539 0.05676 0.05803 0.06259 0.06617 0.07299 0.08052 0.08149 0.08210 0.08352 0.08387 0.08481 0.08820 0.11735 0.12050 0.13972 0.15504 0.15663 0.15740 0.15988 0.16030 0.16115 0.16136 0.16329 0.17060 0.20717 0.21392 0.22438 0.24066 0.24746 0.24819 0.25154 0.26021 0.27216 0.27490 0.28059 0.28284 0.29080 0.29371 0.29744 0.30064 0.30543 0.31741 0.33394 0.33604 0.34193 0.34228 0.34343 0.34378 0.34435 0.34481 0.34545 0.34565 0.34628 0.34657 0.34722 0.35046 0.35753 0.35772 0.36041 0.38944 0.42776 0.44529 0.45093 0.47059 0.47180 0.48443 0.49269 0.51385 0.52546 0.54320 0.55881 0.93210 -5.38675598e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 3.30098 3.31501 2.33568 2.57886 1.83018 2.56825 2.68510 1.90865 2.92085 2.92243 2.91818 2.91012 2.89945 2.06378 2.07108 2.90217 2.07068 2.07041 2.89851 2.07327 2.06835 2.89863 2.06812 2.07137 2.07413 2.06866 2.06610 2.06636 2.06539 2.64535 2.63522 2.64628 2.61738 2.04662 2.65060 2.63416 2.04592 1.94158 2.14895 2.08048 2.04330 1.89396 1.91923 1.90436 1.91440 1.99415 1.83681 1.96605 1.91511 1.87074 1.93374 1.90568 1.86889 1.98167 1.85871 1.93733 1.89708 1.94121 1.83990 1.94213 1.91046 1.91312 1.90856 1.92550 1.86231 1.94013 1.90899 1.92173 1.92700 1.90370 1.86066 1.93861 1.90296 1.92656 1.90425 1.92321 1.86661 1.91047 1.94078 1.93709 1.88957 1.89131 1.89332 2.11265 2.12097 2.04746 2.11676 2.09069 2.07556 2.08699 2.09908 2.09697 2.11511 2.07038 2.09768 2.11740 2.06773 2.09802 2.09855 2.11439 2.07017 2.15276 2.04855 2.08187 -0.01618 3.12799 -0.02748 -3.10052 -3.00953 0.20062 1.28343 -1.87838 -2.01454 1.10683 -0.95642 -3.11953 1.14004 -3.05041 1.06967 -0.95394 1.22645 -0.93666 -2.96027 0.94591 -1.14117 -3.13517 3.04291 0.95583 -1.03818 -1.18305 3.01305 1.01905 1.04302 3.13001 -1.04382 -1.03852 1.04847 -3.12536 3.09184 -1.10435 1.00500 0.65236 -2.55814 2.77561 -0.43488 -1.40652 1.66617 0.99119 -1.12034 3.12583 -3.13922 1.03244 -1.00458 -1.08501 3.08664 1.04963 -0.96009 -3.09249 1.15156 1.10499 -1.02741 -3.06655 3.12304 0.99065 -1.04849 -0.96480 1.13419 -3.10342 1.14784 -3.03635 -0.99078 -3.09227 -0.99328 1.05230 0.94457 -1.15366 3.08513 3.06648 0.96825 -1.07615 -1.17765 3.00731 0.96291 0.02101 -3.13874 -3.10054 0.02290 -3.12947 0.01824 -0.00762 3.14009 -0.02711 3.10435 3.13277 -0.01896 -0.01188 -3.13974 3.12350 -0.00436 -0.00777 3.13120 -3.13951 -0.00054 -3.12818 0.01588 0.00003 -3.13910 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 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 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0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00136 0.00124 -0.00014 -0.00021 0.00025 0.00018 -0.00006 -0.00004 -0.00044 -0.00042 0.00003 0.00000 0.00001 0.00005 0.00002 0.00003 0.00009 0.00007 0.00008 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00012 -0.00011 -0.00011 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00009 0.00006 0.00013 0.00005 0.00012 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00006 0.00007 0.00008 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00004 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00022 -0.00010 -0.00016 -0.00004 0.00018 0.00007 0.00018 0.00006 3.30098 3.31500 2.33568 2.57885 1.83018 2.56827 2.68509 1.90865 2.92085 2.92245 2.91819 2.91010 2.89945 2.06377 2.07108 2.90218 2.07067 2.07039 2.89852 2.07327 2.06835 2.89861 2.06812 2.07136 2.07413 2.06866 2.06610 2.06636 2.06539 2.64533 2.63523 2.64628 2.61738 2.04663 2.65060 2.63417 2.04593 1.94156 2.14892 2.08048 2.04328 1.89397 1.91922 1.90438 1.91439 1.99419 1.83678 1.96605 1.91511 1.87072 1.93376 1.90567 1.86889 1.98170 1.85870 1.93733 1.89706 1.94120 1.83990 1.94213 1.91046 1.91312 1.90856 1.92550 1.86232 1.94014 1.90898 1.92174 1.92701 1.90370 1.86065 1.93861 1.90295 1.92657 1.90426 1.92320 1.86660 1.91047 1.94078 1.93709 1.88958 1.89131 1.89332 2.11264 2.12096 2.04749 2.11676 2.09069 2.07556 2.08699 2.09909 2.09697 2.11511 2.07038 2.09768 2.11740 2.06772 2.09803 2.09855 2.11439 2.07017 2.15276 2.04856 2.08187 -0.01482 3.12923 -0.02762 -3.10073 -3.00928 0.20080 1.28337 -1.87842 -2.01498 1.10641 -0.95639 -3.11953 1.14005 -3.05036 1.06969 -0.95392 1.22654 -0.93659 -2.96019 0.94584 -1.14123 -3.13523 3.04281 0.95575 -1.03826 -1.18318 3.01294 1.01894 1.04300 3.12999 -1.04384 -1.03853 1.04846 -3.12537 3.09181 -1.10438 1.00497 0.65238 -2.55805 2.77567 -0.43475 -1.40648 1.66628 0.99122 -1.12031 3.12585 -3.13917 1.03249 -1.00454 -1.08496 3.08669 1.04967 -0.96003 -3.09242 1.15164 1.10504 -1.02735 -3.06647 3.12309 0.99070 -1.04842 -0.96484 1.13416 -3.10346 1.14781 -3.03639 -0.99081 -3.09230 -0.99330 1.05227 0.94455 -1.15367 3.08512 3.06645 0.96823 -1.07616 -1.17768 3.00728 0.96289 0.02107 -3.13868 -3.10050 0.02295 -3.12950 0.01818 -0.00764 3.14005 -0.02706 3.10433 3.13281 -0.01898 -0.01192 -3.13978 3.12348 -0.00438 -0.00800 3.13110 -3.13968 -0.00058 -3.12800 0.01595 0.00020 -3.13903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000825 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.646412e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 1.7468 1.7542 1.236 1.3647 0.9685 1.3591 1.4209 1.01 1.5456 1.5465 1.5442 1.54 1.5343 1.0921 1.096 1.5358 1.0958 1.0956 1.5338 1.0971 1.0945 1.5339 1.0944 1.0961 1.0976 1.0947 1.0933 1.0935 1.093 1.3999 1.3945 1.4003 1.3851 1.083 1.4026 1.3939 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 18 111.2442 123.1256 119.2027 117.0726 108.5161 109.964 109.112 109.687 114.2562 105.2417 112.6462 109.7278 107.1853 110.795 109.1876 107.0796 113.5411 106.4962 111.0008 108.6948 111.2229 105.4184 111.276 109.4614 109.6135 109.3524 110.3232 106.7025 111.1615 109.377 110.1071 110.4092 109.0738 106.6082 111.0742 109.0315 110.3839 109.1054 110.1916 106.9486 109.4619 111.1985 110.987 108.2646 108.364 108.4793 121.046 121.5228 117.3109 121.2813 119.7878 118.921 119.5754 120.2685 120.1478 121.1866 118.624 120.1885 121.3178 118.4721 120.2076 120.2383 121.1454 118.6118 123.3439 117.3735 119.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.9269 179.2207 -1.5747 -177.6468 -172.4334 11.4945 73.5351 -107.6233 -115.4248 63.4169 -54.799 -178.736 65.3196 -174.7756 61.2874 -54.657 70.2704 -53.6666 -169.611 54.1968 -65.384 -179.6322 174.3459 54.765 -59.4832 -67.7839 172.6353 58.3871 59.7605 179.3364 -59.8064 -59.5028 60.0731 -179.0697 177.1494 -63.2747 57.5825 37.3774 -146.5704 159.0309 -24.917 -80.5879 95.4642 56.791 -64.1906 179.0969 -179.864 59.1544 -57.5581 -62.1667 176.8517 60.1392 -55.0094 -177.1864 65.9795 63.311 -58.8661 -175.7001 178.9372 56.7602 -60.0739 -55.279 64.9842 -177.813 65.7665 -173.9703 -56.7674 -177.1738 -56.9107 60.2922 54.1197 -66.0997 176.7649 175.6962 55.4768 -61.6586 -67.4742 172.3064 55.171 1.2037 -179.8365 -177.6478 1.312 -179.3056 1.0449 -0.4366 179.9139 -1.553 177.8661 179.4945 -1.0864 -0.6805 -179.894 178.9636 -0.2499 -0.4454 179.4043 -179.8809 -0.0312 -179.2317 0.9097 0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.488166 1.093333 3.417811 5.514383 5.942182 6.641284 7.331837 7.900931 8.212869 3.116405 2.449336 2.429349 3.100053 4.753648 4.807522 4.784626 4.775217 4.376985 5.580595 0.000000 3.553287 6.713304 3.491840 8.124753 3.082516 2.191236 3.492802 2.780826 4.738310 4.248019 5.033667 1.093470 2.716822 4.214742 4.456754 5.466707 5.834707 6.629948 6.797936 3.780342 3.693820 3.016519 2.579290 4.980732 5.614496 4.883978 4.521646 5.245327 6.049152 1.772125 0.000000 3.888565 6.933267 2.847986 8.435050 3.657724 2.188195 2.780126 3.488277 4.239482 4.747809 5.031566 1.092958 2.664844 4.682019 4.836787 5.919588 6.152847 7.032771 7.142525 2.575349 3.022800 3.676071 3.787140 4.490439 4.883720 5.612095 5.023648 5.238591 6.048086 1.772820 1.774219 0.000000 3.654521 5.864204 3.153739 6.106411 1.010013 2.613560 3.944106 2.419242 4.219784 2.860479 4.116707 3.410691 2.051002 2.084552 3.156367 2.814509 4.375243 4.122790 4.767640 4.503279 4.651725 3.446665 1.938284 3.952304 5.308970 3.430010 2.379747 4.838868 4.730434 4.213399 3.106710 4.064007 0.000000 4.860887 5.614616 3.953597 4.499980 2.634480 4.645214 5.410095 4.617473 4.997838 4.147668 4.997458 5.783983 3.537923 2.136493 3.382960 1.083027 3.860667 2.144746 3.392132 5.774623 6.362793 5.701431 4.472856 4.195612 5.910326 4.670364 3.084845 6.026499 5.059221 6.662703 5.687626 6.163711 2.773739 0.000000 5.617738 4.854105 5.564580 2.553274 4.588580 6.863111 7.621600 7.020097 7.250841 6.637235 7.417143 7.806199 5.516241 3.406785 3.871586 2.154461 3.387854 1.082657 2.135556 7.773275 8.641157 8.113100 6.765459 6.313368 8.063939 7.122063 5.569799 8.472832 7.386044 8.791226 7.589312 7.991957 4.899680 2.489640 0.000000 5.120032 2.458791 6.569458 0.968488 6.049877 8.340251 9.249811 8.900060 9.369221 9.047716 9.874338 8.738340 6.847022 4.641986 3.889637 4.343804 2.501151 3.183527 1.938583 9.096804 10.259368 9.940799 8.511179 8.481189 10.179243 9.680479 8.125239 10.859300 10.117293 9.820911 8.333486 8.602553 6.611915 5.292509 3.506319 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:1.4121,-2.0639,-.3433;4.3943,-1.0797,.2336;-.9605,-.5573,1.4855;4.6388,1.9259,.2871;-.593,.1709,-.6221;-2.8004,-.8132,-.0762;-3.7712,-.5882,1.1053;-3.3582,-.0779,-1.3171;-4.0385,.8983,1.3755;-3.6463,1.4103,-1.0702;-4.586,1.6012,.127;-2.6775,-2.3227,-.3776;-1.3867,-.3672,.341;.7475,.5783,-.3855;1.7743,-.3593,-.2231;1.0604,1.9363,-.3362;3.0867,.0686,.0125;2.3597,2.3657,-.1216;3.3837,1.4384,.0643;-3.3841,-1.0814,1.9995;-4.7147,-1.0829,.8478;-4.297,-.5785,-1.5795;-2.7021,-.2164,-2.1835;-3.107,1.3862,1.6884;-4.7418,.9997,2.208;-4.0831,1.8501,-1.9721;-2.7106,1.9488,-.8806;-5.5699,1.1808,-.1179;-4.7348,2.6677,.3243;-3.6615,-2.7243,-.6341;-2.0033,-2.5043,-1.2191;-2.2999,-2.8661,.4923;-.9991,.421,-1.5125;.2626,2.6575,-.4639;2.6016,3.4202,-.0817;5.2762,1.2082,.4158; 0.6645625 0.1695195 0.1474244 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= 1.92D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.70D-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= 551 551 551 551 551 MxSgAt= 36 MxSgA2= 36. 1 -6.38125726e-01 9.96921132e-01 -2.13249215e+00 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 0.005624884 -0.009518833 -0.012279948 -0.010717525 0.000069961 -0.010434191 -0.000945101 0.013959221 -0.011332387 -0.013406935 0.007314829 0.004165842 0.002764165 -0.004484868 0.004814574 0.000914591 -0.002092000 -0.000983366 0.003246243 -0.000208918 -0.004763324 0.000225054 -0.004093011 0.004177558 0.001260466 0.004222893 -0.002277585 -0.000906166 0.000968649 0.004948180 0.003331818 0.002496672 0.002060328 -0.000432600 -0.005218955 -0.002557781 0.003726017 -0.008021694 0.006295711 -0.004132728 0.001430462 0.002494219 -0.000904229 0.002296275 0.004018221 0.002447804 0.000689012 0.004749622 0.002133127 0.001206255 0.003842140 -0.000706043 0.002328526 0.003933382 0.009046371 -0.003434933 0.001202331 -0.001743946 0.000317400 -0.000451019 0.000742082 -0.000703498 0.000387217 0.001047159 -0.000353297 -0.000529103 -0.001581894 -0.000008344 -0.000132385 -0.002348304 -0.000202966 0.000024046 0.001295749 0.000590127 -0.000792890 0.000575996 -0.000395597 0.001524653 -0.001311431 0.000537517 -0.000805458 0.001274228 -0.001357459 -0.000271358 0.000254052 0.001548524 0.000771708 0.001691860 -0.000537313 0.000087953 -0.001202849 -0.000054177 0.001181178 -0.000761598 0.001026977 -0.001462232 0.000824107 -0.000163113 0.000014856 0.001222370 -0.000149188 0.000372887 -0.001342114 0.000577910 -0.000072332 -0.001204679 -0.000583048 -0.001921247 0.013959221 0.003947491 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1669.66457400113 -1669.66458085524 -0.000006854111 -1669.66458090696 -0.000000051716 -1669.66458091534 -0.000000008386 -1669.66458091967 -0.000000004322 -1669.66458092006 -0.000000000396 -1669.66458091999 0.000000000072 -1669.66458092003 -0.000000000044 -1669.66458092 8 1.664195452042e+03 -7.425130135241e+03 2.344880735980e+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) PT108376S 2024-09-17T04:23:30.000 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 0.590070 0.342526 -0.444311 -0.288659 0.063305 1.005149 -0.488024 -0.431565 -0.302496 -0.316177 -0.391928 -0.538262 -0.663177 -0.313414 -0.271520 0.108201 0.365386 -0.211866 -0.889448 0.162208 0.157046 0.165644 0.162487 0.148974 0.149943 0.154114 0.150184 0.149710 0.152747 0.173442 0.174272 0.173726 0.342015 0.178467 0.177417 0.303813 -0.00000 -101.57841 -101.56991 -19.17286 -19.10316 -14.35237 -10.28422 -10.26627 -10.26234 -10.25883 -10.23562 -10.19526 -10.19007 -10.18998 -10.16268 -10.15731 -10.15696 -10.15679 -10.15490 -10.15436 -9.49284 -9.48464 -7.25748 -7.24944 -7.24751 -7.24745 -7.23949 -7.23880 -1.08425 -1.05351 -0.95415 -0.91777 -0.87123 -0.85289 -0.83779 -0.77347 -0.75453 -0.74991 -0.73658 -0.67507 -0.66093 -0.63652 -0.61129 -0.60598 -0.58419 -0.57289 -0.56481 -0.53549 -0.51895 -0.48693 -0.47001 -0.46290 -0.45480 -0.45027 -0.44683 -0.44374 -0.43600 -0.42959 -0.41980 -0.41462 -0.41148 -0.39622 -0.38137 -0.37511 -0.37137 -0.36554 -0.36347 -0.36023 -0.35104 -0.34840 -0.33789 -0.33689 -0.32490 -0.31723 -0.29890 -0.29501 -0.28764 -0.27181 -0.26429 -0.24499 -0.03863 -0.02918 -0.02541 0.00287 0.00551 0.01026 0.01708 0.02155 0.02516 0.03243 0.03672 0.04139 0.04663 0.04835 0.05063 0.05665 0.06484 0.06599 0.07321 0.07401 0.07798 0.08244 0.08597 0.09268 0.09337 0.09548 0.09991 0.10472 0.10945 0.11132 0.11276 0.11713 0.12302 0.12520 0.12909 0.13112 0.13679 0.14088 0.14219 0.14551 0.14993 0.15283 0.15873 0.16429 0.16838 0.17021 0.17316 0.17698 0.17828 0.18150 0.18373 0.18591 0.18987 0.19421 0.19585 0.19998 0.20029 0.20423 0.20537 0.20685 0.21190 0.21302 0.21667 0.22028 0.22424 0.22812 0.23142 0.23521 0.23737 0.24227 0.24742 0.24846 0.24955 0.25259 0.25519 0.25718 0.26431 0.26566 0.26888 0.26977 0.27435 0.28004 0.28303 0.28701 0.28713 0.29157 0.29520 0.30049 0.30442 0.30749 0.31085 0.31413 0.32147 0.32190 0.32733 0.33169 0.33912 0.34235 0.34997 0.35316 0.35770 0.36425 0.37064 0.38004 0.38481 0.38884 0.39686 0.40401 0.41775 0.42723 0.43523 0.44036 0.44869 0.44926 0.45594 0.45890 0.46633 0.47559 0.47927 0.48701 0.49206 0.50124 0.51303 0.52061 0.52834 0.53283 0.54661 0.55203 0.55396 0.56243 0.57648 0.58057 0.58635 0.59100 0.59442 0.60570 0.60755 0.61196 0.61676 0.62264 0.63039 0.64047 0.64603 0.65047 0.65688 0.65987 0.66563 0.66739 0.67154 0.67545 0.68401 0.68934 0.69695 0.70965 0.71090 0.71468 0.72113 0.72704 0.73227 0.73563 0.74284 0.75192 0.75953 0.75974 0.76803 0.77865 0.78166 0.78521 0.79387 0.80557 0.81694 0.82359 0.83256 0.83534 0.83807 0.85066 0.85519 0.85683 0.86495 0.87754 0.88177 0.88682 0.89835 0.90607 0.91406 0.92118 0.93297 0.93846 0.94901 0.95225 0.96204 0.97271 0.97996 0.98871 0.99557 1.01065 1.02002 1.03128 1.04081 1.05128 1.06040 1.07544 1.07657 1.09368 1.10981 1.13210 1.14601 1.15346 1.16935 1.18229 1.18730 1.19850 1.21510 1.22447 1.23376 1.23983 1.24816 1.25552 1.26337 1.27858 1.29323 1.30149 1.30853 1.31518 1.32552 1.35630 1.38122 1.39815 1.40185 1.40800 1.41887 1.42323 1.44761 1.46976 1.48614 1.50839 1.51544 1.53670 1.54017 1.56169 1.56717 1.57229 1.57554 1.57798 1.58676 1.59025 1.59983 1.60901 1.60983 1.61450 1.62200 1.63092 1.64105 1.64918 1.65168 1.66382 1.67143 1.68398 1.68778 1.70362 1.71117 1.71549 1.73195 1.74145 1.74580 1.76030 1.77156 1.78381 1.79129 1.79685 1.79820 1.80806 1.82022 1.82847 1.83400 1.83664 1.84365 1.85582 1.86163 1.87165 1.87241 1.88363 1.89815 1.91209 1.92647 1.95091 1.96051 1.96940 1.98086 2.00526 2.01661 2.03698 2.03831 2.07971 2.08495 2.09871 2.10744 2.11094 2.12436 2.13952 2.14778 2.15908 2.20137 2.21370 2.23277 2.23635 2.24494 2.25318 2.26902 2.28267 2.29897 2.31141 2.31764 2.32305 2.34012 2.35170 2.35951 2.36310 2.37990 2.40080 2.41684 2.43159 2.43888 2.45974 2.46725 2.48242 2.50491 2.52327 2.53203 2.55165 2.55549 2.56740 2.57001 2.57677 2.58171 2.58657 2.60133 2.61091 2.63259 2.64837 2.65872 2.66981 2.68911 2.69934 2.71398 2.72584 2.74218 2.74860 2.75882 2.76233 2.77276 2.77925 2.78786 2.79472 2.81068 2.81451 2.81927 2.82998 2.85039 2.86554 2.87641 2.88712 2.89388 2.89872 2.92399 2.94441 2.96676 2.98372 3.01287 3.02075 3.03491 3.05564 3.06473 3.06930 3.07517 3.10959 3.11227 3.13475 3.15557 3.17036 3.17668 3.19087 3.21151 3.22189 3.25524 3.30751 3.34392 3.34792 3.37138 3.41009 3.41584 3.44241 3.44937 3.51138 3.56423 3.59339 3.66853 3.73534 3.79215 3.80285 3.81997 3.83373 3.84259 3.85306 3.87744 3.89267 3.91462 3.97533 4.02452 4.06408 4.09215 4.12016 4.13554 4.16150 4.21277 4.24619 4.30268 4.36855 4.38297 4.83099 4.85710 4.99184 5.04159 5.15830 5.30438 5.40427 5.73985 5.79232 9.77065 9.83761 23.44248 23.79816 23.85780 23.87034 23.88895 23.89899 23.95980 23.96316 23.97189 23.98576 23.98630 24.00565 24.02407 24.15847 25.80303 25.91760 26.17949 26.25653 26.57820 26.82743 35.65091 49.91874 50.03836 215.76391 215.84139 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 0.552436 0.371630 -0.455982 -0.295122 0.064081 1.047717 -0.548920 -0.478058 -0.276045 -0.328049 -0.393907 -0.545068 -0.561251 -0.465460 -0.124225 0.203910 0.300188 -0.239006 -0.945136 0.165523 0.157787 0.171357 0.168337 0.149159 0.153946 0.156668 0.149384 0.151219 0.154676 0.173091 0.174731 0.178018 0.344281 0.184177 0.181601 0.302316 -0.00000 -8.25980056e-01 1.14403158e+00 -2.10194954e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0994 2.9078 -5.3426 6.4348 -112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354 11.6253 -1.9772 -9.6481 -0.0436 7.1924 0.3354 46.0814 3.4782 -15.3612 -6.8426 -21.4557 2.5184 5.7272 0.1565 -4.1046 -3.1333 -6823.1410 -1633.8882 -600.6796 -43.4543 93.8772 -22.4412 -6.6867 28.5090 3.8961 -1594.8339 -1339.2696 -397.6151 1.6233 1.7161 -13.0804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1669.6645809 7.474E-9 7.941E-6 7.5251029,-3.6130141,-3.9120888,-4.5343277,4.9488809,2.2961891 C01 [X(C14H17Cl2N1O2)] 0.6061998 -0.6959244 2.3574253 0.000000040 0.000001490 0.000002761 -0.000007710 0.000008355 0.000011304 0.000000116 0.000004301 0.000013414 0.000003034 0.000032017 -0.000008112 -0.000006802 -0.000004606 0.000000959 0.000006634 0.000002243 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-0.000005436 0.000009153 -0.000004004 0.000005209 0.000002975 0.000000605 0.000005358 0.000004870 0.000005581 -0.000005067 -0.000007353 0.000017444 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:-1.3173,-1.8248,-1.157;-4.253,-.57,-1.1133;1.1825,.4095,-1.2084;-4.5519,1.6225,.936;.6083,-.527,.7666;2.8759,-.9574,-.1345;3.9465,-.0194,-.737;3.3025,-1.3291,1.3048;4.2075,1.216,.1347;3.5821,-.1099,2.1958;4.6238,.8165,1.5559;2.7562,-2.2383,-.9887;1.4978,-.2768,-.23;-.7127,-.0039,.7778;-1.7011,-.5072,-.0762;-1.047,1.0146,1.6698;-2.9946,.0284,-.0477;-2.3294,1.5359,1.7153;-3.3132,1.0562,.852;3.6531,.2739,-1.7473;4.8721,-.5995,-.8262;4.223,-1.9166,1.2146;2.5725,-2.0009,1.7696;3.2991,1.8294,.1808;4.9821,1.8353,-.3284;3.9252,-.4491,3.1781;2.6571,.4536,2.3645;5.5892,.2961,1.5131;4.7686,1.7073,2.1754;3.7204,-2.7533,-1.0101;2.0114,-2.9225,-.5732;2.4712,-1.9984,-2.0162;.9258,-.9918,1.6052;-.2789,1.3994,2.3293;-2.5877,2.3277,2.4069;-5.1604,1.2328,.291; Gaussian 16 GINC-CIBELES19 ALCAMI Optimization Fenhexamid CONF9 water 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:-1.3173,-1.8248,-1.157;-4.253,-.57,-1.1133;1.1825,.4095,-1.2084;-4.5519,1.6225,.936;.6083,-.527,.7666;2.8759,-.9574,-.1345;3.9465,-.0194,-.737;3.3025,-1.3291,1.3048;4.2075,1.216,.1347;3.5821,-.1099,2.1958;4.6238,.8165,1.5559;2.7562,-2.2383,-.9887;1.4978,-.2768,-.23;-.7127,-.0039,.7778;-1.7011,-.5072,-.0762;-1.047,1.0146,1.6698;-2.9946,.0284,-.0477;-2.3294,1.5359,1.7153;-3.3132,1.0562,.852;3.6531,.2739,-1.7473;4.8721,-.5995,-.8262;4.223,-1.9166,1.2146;2.5725,-2.0009,1.7696;3.2991,1.8294,.1808;4.9821,1.8353,-.3284;3.9252,-.4491,3.1781;2.6571,.4536,2.3645;5.5892,.2961,1.5131;4.7686,1.7073,2.1754;3.7204,-2.7533,-1.0101;2.0114,-2.9225,-.5732;2.4712,-1.9984,-2.0162;.9258,-.9918,1.6052;-.2789,1.3994,2.3293;-2.5877,2.3277,2.4069;-5.1604,1.2328,.291; Optimization Fenhexamid CONF9 water 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 1.7468 1.7542 1.236 1.3647 0.9685 1.3591 1.4209 1.01 1.5456 1.5465 1.5442 1.54 1.5343 1.0921 1.096 1.5358 1.0958 1.0956 1.5338 1.0971 1.0945 1.5339 1.0944 1.0961 1.0976 1.0947 1.0933 1.0935 1.093 1.3999 1.3945 1.4003 1.3851 1.083 1.4026 1.3939 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 18 111.2442 123.1256 119.2027 117.0726 108.5161 109.964 109.112 109.687 114.2562 105.2417 112.6462 109.7278 107.1853 110.795 109.1876 107.0796 113.5411 106.4962 111.0008 108.6948 111.2229 105.4184 111.276 109.4614 109.6135 109.3524 110.3232 106.7025 111.1615 109.377 110.1071 110.4092 109.0738 106.6082 111.0742 109.0315 110.3839 109.1054 110.1916 106.9486 109.4619 111.1985 110.987 108.2646 108.364 108.4793 121.046 121.5228 117.3109 121.2813 119.7878 118.921 119.5754 120.2685 120.1478 121.1866 118.624 120.1885 121.3178 118.4721 120.2076 120.2383 121.1454 118.6118 123.3439 117.3735 119.2824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.9269 179.2207 -1.5747 -177.6468 -172.4334 11.4945 73.5351 -107.6233 -115.4248 63.4169 -54.799 -178.736 65.3196 -174.7756 61.2874 -54.657 70.2704 -53.6666 -169.611 54.1968 -65.384 -179.6322 174.3459 54.765 -59.4832 -67.7839 172.6353 58.3871 59.7605 179.3364 -59.8064 -59.5028 60.0731 -179.0697 177.1494 -63.2747 57.5825 37.3774 -146.5704 159.0309 -24.917 -80.5879 95.4642 56.791 -64.1906 179.0969 -179.864 59.1544 -57.5581 -62.1667 176.8517 60.1392 -55.0094 -177.1864 65.9795 63.311 -58.8661 -175.7001 178.9372 56.7602 -60.0739 -55.279 64.9842 -177.813 65.7665 -173.9703 -56.7674 -177.1738 -56.9107 60.2922 54.1197 -66.0997 176.7649 175.6962 55.4768 -61.6586 -67.4742 172.3064 55.171 1.2037 -179.8365 -177.6478 1.312 -179.3056 1.0449 -0.4366 179.9139 -1.553 177.8661 179.4945 -1.0864 -0.6805 -179.894 178.9636 -0.2499 -0.4454 179.4043 -179.8809 -0.0312 -179.2317 0.9097 0.0016 -179.8571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00272 0.00311 0.00470 0.00493 0.00599 0.00824 0.00985 0.01569 0.01742 0.01774 0.01816 0.01911 0.02004 0.02105 0.02146 0.02665 0.02816 0.03113 0.03411 0.03688 0.03754 0.03836 0.03837 0.03868 0.04163 0.04412 0.04560 0.04578 0.04778 0.04969 0.05180 0.05308 0.05908 0.06239 0.06666 0.06903 0.07065 0.07322 0.07697 0.07870 0.08340 0.10148 0.10970 0.11069 0.11898 0.11934 0.12019 0.12663 0.14544 0.14796 0.15035 0.15443 0.17239 0.17759 0.17993 0.18362 0.19085 0.19511 0.20511 0.20715 0.21994 0.22967 0.23631 0.24025 0.24411 0.24726 0.25576 0.26821 0.26864 0.27021 0.27638 0.28441 0.29708 0.32096 0.32213 0.32272 0.32416 0.32619 0.32992 0.33079 0.33209 0.33257 0.33339 0.33561 0.33846 0.34146 0.35329 0.36047 0.36437 0.36590 0.38988 0.39365 0.43698 0.43958 0.46122 0.46506 0.46799 0.48887 0.50687 0.50960 0.73055 Angle between quadratic step and forces= 62.01 degrees. 1 2 3 0.00081882 0.00000117 0.00000000 0.00000118 0.00000000 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 3.30098 3.31501 2.33568 2.57886 1.83018 2.56825 2.68510 1.90865 2.92085 2.92243 2.91818 2.91012 2.89945 2.06378 2.07108 2.90217 2.07068 2.07041 2.89851 2.07327 2.06835 2.89863 2.06812 2.07137 2.07413 2.06866 2.06610 2.06636 2.06539 2.64535 2.63522 2.64628 2.61738 2.04662 2.65060 2.63416 2.04592 1.94158 2.14895 2.08048 2.04330 1.89396 1.91923 1.90436 1.91440 1.99415 1.83681 1.96605 1.91511 1.87074 1.93374 1.90568 1.86889 1.98167 1.85871 1.93733 1.89708 1.94121 1.83990 1.94213 1.91046 1.91312 1.90856 1.92550 1.86231 1.94013 1.90899 1.92173 1.92700 1.90370 1.86066 1.93861 1.90296 1.92656 1.90425 1.92321 1.86661 1.91047 1.94078 1.93709 1.88957 1.89131 1.89332 2.11265 2.12097 2.04746 2.11676 2.09069 2.07556 2.08699 2.09908 2.09697 2.11511 2.07038 2.09768 2.11740 2.06773 2.09802 2.09855 2.11439 2.07017 2.15276 2.04855 2.08187 -0.01618 3.12799 -0.02748 -3.10052 -3.00953 0.20062 1.28343 -1.87838 -2.01454 1.10683 -0.95642 -3.11953 1.14004 -3.05041 1.06967 -0.95394 1.22645 -0.93666 -2.96027 0.94591 -1.14117 -3.13517 3.04291 0.95583 -1.03818 -1.18305 3.01305 1.01905 1.04302 3.13001 -1.04382 -1.03852 1.04847 -3.12536 3.09184 -1.10435 1.00500 0.65236 -2.55814 2.77561 -0.43488 -1.40652 1.66617 0.99119 -1.12034 3.12583 -3.13922 1.03244 -1.00458 -1.08501 3.08664 1.04963 -0.96009 -3.09249 1.15156 1.10499 -1.02741 -3.06655 3.12304 0.99065 -1.04849 -0.96480 1.13419 -3.10342 1.14784 -3.03635 -0.99078 -3.09227 -0.99328 1.05230 0.94457 -1.15366 3.08513 3.06648 0.96825 -1.07615 -1.17765 3.00731 0.96291 0.02101 -3.13874 -3.10054 0.02290 -3.12947 0.01824 -0.00762 3.14009 -0.02711 3.10435 3.13277 -0.01896 -0.01188 -3.13974 3.12350 -0.00436 -0.00777 3.13120 -3.13951 -0.00054 -3.12818 0.01588 0.00003 -3.13910 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.02672 3.10458 3.13300 -0.01889 -0.01193 -3.13984 3.12352 -0.00438 -0.00833 3.13096 -3.13992 -0.00063 -3.12780 0.01595 0.00045 -3.13898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003921 0.000819 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.671894e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1746.4232992912 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 -0.0439110690 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.192929 0.000000 3.353166 5.523891 0.000000 5.169839 3.015976 6.241267 0.000000 3.015399 5.212379 2.259938 5.592644 0.000000 4.402384 7.206248 2.426828 7.935677 2.477715 0.000000 5.580607 8.226572 2.836500 8.815760 3.696151 1.545646 0.000000 5.258230 7.969294 3.719311 8.398827 2.862080 1.546485 2.509747 0.000000 6.437297 8.736627 3.406645 8.805456 4.048657 2.563089 1.534322 2.943728 0.000000 6.179523 8.517696 4.197203 8.411342 3.325631 2.578252 2.956759 1.535761 2.529309 0.000000 7.045041 9.372555 4.432752 9.231901 4.307168 3.009832 2.532720 2.532227 1.533827 1.533888 0.000000 4.097927 7.206130 3.088005 8.486433 3.259298 1.544235 2.530525 2.526918 3.911572 3.918366 4.392531 0.000000 3.343698 5.825657 1.235989 6.447218 1.359057 1.539969 2.513799 2.592272 3.115158 3.202642 3.762518 2.450820 0.000000 2.724842 4.053497 2.776239 4.172527 1.420891 3.823554 4.899237 4.260955 5.109827 4.524059 5.454937 4.488494 2.444696 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2.142704 1.095967 2.745327 2.158848 3.322081 2.782195 2.681225 3.441656 5.840959 6.616408 6.623423 7.929983 7.929633 8.517941 1.759801 0.000000 6.027276 8.892456 4.530605 9.465882 3.898403 2.134161 2.735780 1.095755 3.313534 2.153606 2.783319 2.666348 3.493210 5.311363 6.224735 6.047457 7.580937 7.423216 8.109435 3.727660 2.514108 0.000000 4.870989 7.546284 4.075623 8.036281 2.652605 2.192355 3.478109 1.095611 3.961676 2.185661 3.491606 2.774582 2.850609 3.970436 4.888918 4.712076 6.197857 6.044852 6.695431 4.325600 3.740332 1.743387 0.000000 6.037734 8.029121 2.902770 7.890002 3.624375 2.836368 2.163218 3.352514 1.097125 2.810901 2.161387 4.267170 2.801740 4.451044 5.525182 4.665769 6.550312 5.841270 6.691067 2.502486 3.063913 3.994362 4.209957 0.000000 7.332540 9.575502 4.152682 9.619916 5.090155 3.503316 2.163227 3.937216 1.094524 3.480722 2.171810 4.688824 4.075713 6.085827 7.086349 6.404408 8.183654 7.597651 8.415008 2.493508 2.487573 4.127202 4.992455 1.758383 0.000000 6.940473 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4.060040 9.558606 4.218775 2.169124 2.756817 2.749870 4.159707 4.157507 4.488166 1.093333 3.417811 5.514383 5.942182 6.641284 7.331837 7.900931 8.212869 3.116405 2.449336 2.429349 3.100053 4.753648 4.807522 4.784626 4.775217 4.376985 5.580595 0.000000 3.553287 6.713304 3.491840 8.124753 3.082516 2.191236 3.492802 2.780826 4.738310 4.248019 5.033667 1.093470 2.716822 4.214742 4.456754 5.466707 5.834707 6.629948 6.797936 3.780342 3.693820 3.016519 2.579290 4.980732 5.614496 4.883978 4.521646 5.245327 6.049152 1.772125 0.000000 3.888565 6.933267 2.847986 8.435050 3.657724 2.188195 2.780126 3.488277 4.239482 4.747809 5.031566 1.092958 2.664844 4.682019 4.836787 5.919588 6.152847 7.032771 7.142525 2.575349 3.022800 3.676071 3.787140 4.490439 4.883720 5.612095 5.023648 5.238591 6.048086 1.772820 1.774219 0.000000 3.654521 5.864204 3.153739 6.106411 1.010013 2.613560 3.944106 2.419242 4.219784 2.860479 4.116707 3.410691 2.051002 2.084552 3.156367 2.814509 4.375243 4.122790 4.767640 4.503279 4.651725 3.446665 1.938284 3.952304 5.308970 3.430010 2.379747 4.838868 4.730434 4.213399 3.106710 4.064007 0.000000 4.860887 5.614616 3.953597 4.499980 2.634480 4.645214 5.410095 4.617473 4.997838 4.147668 4.997458 5.783983 3.537923 2.136493 3.382960 1.083027 3.860667 2.144746 3.392132 5.774623 6.362793 5.701431 4.472856 4.195612 5.910326 4.670364 3.084845 6.026499 5.059221 6.662703 5.687626 6.163711 2.773739 0.000000 5.617738 4.854105 5.564580 2.553274 4.588580 6.863111 7.621600 7.020097 7.250841 6.637235 7.417143 7.806199 5.516241 3.406785 3.871586 2.154461 3.387854 1.082657 2.135556 7.773275 8.641157 8.113100 6.765459 6.313368 8.063939 7.122063 5.569799 8.472832 7.386044 8.791226 7.589312 7.991957 4.899680 2.489640 0.000000 5.120032 2.458791 6.569458 0.968488 6.049877 8.340251 9.249811 8.900060 9.369221 9.047716 9.874338 8.738340 6.847022 4.641986 3.889637 4.343804 2.501151 3.183527 1.938583 9.096804 10.259368 9.940799 8.511179 8.481189 10.179243 9.680479 8.125239 10.859300 10.117293 9.820911 8.333486 8.602553 6.611915 5.292509 3.506319 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:1.4121,-2.0639,-.3433;4.3943,-1.0797,.2336;-.9605,-.5573,1.4855;4.6388,1.9259,.2871;-.593,.1709,-.6221;-2.8004,-.8132,-.0762;-3.7712,-.5882,1.1053;-3.3582,-.0779,-1.3171;-4.0385,.8983,1.3755;-3.6463,1.4103,-1.0702;-4.586,1.6012,.127;-2.6775,-2.3227,-.3776;-1.3867,-.3672,.341;.7475,.5783,-.3855;1.7743,-.3593,-.2231;1.0604,1.9363,-.3362;3.0867,.0686,.0125;2.3597,2.3657,-.1216;3.3837,1.4384,.0643;-3.3841,-1.0814,1.9995;-4.7147,-1.0829,.8478;-4.297,-.5785,-1.5795;-2.7021,-.2164,-2.1835;-3.107,1.3862,1.6884;-4.7418,.9997,2.208;-4.0831,1.8501,-1.9721;-2.7106,1.9488,-.8806;-5.5699,1.1808,-.1179;-4.7348,2.6677,.3243;-3.6615,-2.7243,-.6341;-2.0033,-2.5043,-1.2191;-2.2999,-2.8661,.4923;-.9991,.421,-1.5125;.2626,2.6575,-.4639;2.6016,3.4202,-.0817;5.2762,1.2082,.4158; 0.6645625 0.1695195 0.1474244 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= 1.92D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.70D-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= 551 551 551 551 551 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.66458092005 -1669.66458092 1 1.664195454142e+03 -7.425130130216e+03 2.344880728854e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 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= 2.15D+02 6.63D+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= 2.96D+01 1.23D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.74D-01 6.03D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 9.82D-04 2.91D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.19D-06 2.41D-04. 93 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.17D-08 1.11D-05. 37 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.82D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 3.05D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 673 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.249 6.344 309.287 11.746 -4.564 225.803 329.791 4.259 326.131 16.666 -5.418 236.522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32700.600S 2024-09-17T05:32:11.000 -101.57842 -101.56991 -19.17286 -19.10316 -14.35237 -10.28422 -10.26627 -10.26234 -10.25883 -10.23562 -10.19526 -10.19007 -10.18998 -10.16268 -10.15731 -10.15696 -10.15679 -10.15490 -10.15436 -9.49284 -9.48464 -7.25748 -7.24944 -7.24751 -7.24745 -7.23949 -7.23880 -1.08425 -1.05351 -0.95415 -0.91777 -0.87123 -0.85289 -0.83779 -0.77347 -0.75453 -0.74991 -0.73658 -0.67507 -0.66093 -0.63652 -0.61129 -0.60598 -0.58419 -0.57289 -0.56481 -0.53549 -0.51895 -0.48693 -0.47001 -0.46290 -0.45480 -0.45027 -0.44683 -0.44374 -0.43600 -0.42959 -0.41980 -0.41462 -0.41148 -0.39622 -0.38137 -0.37511 -0.37137 -0.36554 -0.36347 -0.36023 -0.35104 -0.34840 -0.33789 -0.33689 -0.32490 -0.31723 -0.29890 -0.29501 -0.28764 -0.27181 -0.26429 -0.24499 -0.03863 -0.02918 -0.02541 0.00287 0.00551 0.01026 0.01708 0.02155 0.02516 0.03243 0.03672 0.04139 0.04663 0.04835 0.05063 0.05665 0.06484 0.06599 0.07321 0.07401 0.07798 0.08244 0.08597 0.09268 0.09337 0.09548 0.09991 0.10472 0.10945 0.11132 0.11276 0.11713 0.12302 0.12520 0.12909 0.13112 0.13679 0.14088 0.14219 0.14551 0.14993 0.15283 0.15873 0.16429 0.16838 0.17021 0.17316 0.17698 0.17828 0.18150 0.18373 0.18591 0.18987 0.19421 0.19585 0.19998 0.20029 0.20423 0.20537 0.20685 0.21190 0.21302 0.21667 0.22028 0.22424 0.22812 0.23142 0.23521 0.23737 0.24227 0.24742 0.24846 0.24955 0.25259 0.25519 0.25718 0.26431 0.26566 0.26888 0.26977 0.27435 0.28004 0.28303 0.28701 0.28713 0.29157 0.29520 0.30049 0.30442 0.30749 0.31085 0.31413 0.32147 0.32190 0.32733 0.33169 0.33912 0.34235 0.34997 0.35316 0.35770 0.36425 0.37064 0.38004 0.38481 0.38884 0.39686 0.40401 0.41775 0.42723 0.43523 0.44036 0.44869 0.44926 0.45594 0.45890 0.46633 0.47559 0.47927 0.48701 0.49206 0.50124 0.51303 0.52061 0.52834 0.53283 0.54661 0.55203 0.55396 0.56243 0.57648 0.58057 0.58635 0.59100 0.59442 0.60570 0.60755 0.61196 0.61676 0.62264 0.63039 0.64047 0.64603 0.65047 0.65688 0.65987 0.66563 0.66739 0.67154 0.67545 0.68401 0.68934 0.69695 0.70965 0.71090 0.71468 0.72113 0.72704 0.73227 0.73563 0.74284 0.75192 0.75953 0.75974 0.76803 0.77865 0.78166 0.78521 0.79387 0.80557 0.81694 0.82359 0.83256 0.83534 0.83807 0.85066 0.85519 0.85683 0.86495 0.87754 0.88177 0.88682 0.89835 0.90607 0.91406 0.92118 0.93297 0.93846 0.94901 0.95225 0.96204 0.97271 0.97996 0.98871 0.99557 1.01065 1.02002 1.03128 1.04081 1.05128 1.06040 1.07544 1.07657 1.09368 1.10981 1.13210 1.14601 1.15346 1.16935 1.18229 1.18730 1.19850 1.21510 1.22447 1.23376 1.23983 1.24816 1.25552 1.26337 1.27858 1.29323 1.30149 1.30853 1.31518 1.32552 1.35630 1.38122 1.39815 1.40185 1.40800 1.41887 1.42323 1.44761 1.46976 1.48614 1.50839 1.51543 1.53670 1.54017 1.56169 1.56717 1.57229 1.57554 1.57798 1.58676 1.59025 1.59983 1.60901 1.60983 1.61450 1.62200 1.63092 1.64105 1.64918 1.65168 1.66382 1.67143 1.68398 1.68778 1.70362 1.71117 1.71549 1.73195 1.74145 1.74580 1.76030 1.77156 1.78381 1.79129 1.79685 1.79820 1.80806 1.82022 1.82847 1.83400 1.83664 1.84365 1.85582 1.86163 1.87165 1.87241 1.88363 1.89815 1.91209 1.92647 1.95091 1.96051 1.96940 1.98086 2.00526 2.01661 2.03698 2.03831 2.07971 2.08495 2.09871 2.10744 2.11094 2.12436 2.13952 2.14778 2.15908 2.20137 2.21370 2.23277 2.23635 2.24494 2.25318 2.26902 2.28267 2.29897 2.31141 2.31764 2.32305 2.34012 2.35170 2.35951 2.36310 2.37990 2.40080 2.41684 2.43159 2.43888 2.45974 2.46725 2.48242 2.50491 2.52327 2.53203 2.55165 2.55549 2.56740 2.57001 2.57677 2.58171 2.58657 2.60133 2.61091 2.63259 2.64837 2.65872 2.66981 2.68911 2.69934 2.71398 2.72584 2.74218 2.74860 2.75882 2.76233 2.77276 2.77925 2.78786 2.79472 2.81068 2.81451 2.81927 2.82998 2.85039 2.86554 2.87641 2.88712 2.89388 2.89872 2.92399 2.94441 2.96676 2.98372 3.01287 3.02075 3.03491 3.05564 3.06473 3.06930 3.07517 3.10959 3.11227 3.13475 3.15557 3.17036 3.17668 3.19087 3.21151 3.22189 3.25524 3.30751 3.34392 3.34792 3.37138 3.41009 3.41584 3.44241 3.44937 3.51138 3.56423 3.59339 3.66853 3.73534 3.79215 3.80285 3.81997 3.83373 3.84259 3.85306 3.87744 3.89267 3.91462 3.97533 4.02452 4.06408 4.09215 4.12016 4.13554 4.16150 4.21277 4.24619 4.30268 4.36855 4.38297 4.83099 4.85710 4.99184 5.04159 5.15830 5.30438 5.40427 5.73985 5.79232 9.77065 9.83761 23.44248 23.79816 23.85780 23.87034 23.88895 23.89899 23.95980 23.96316 23.97189 23.98576 23.98630 24.00565 24.02407 24.15847 25.80303 25.91760 26.17949 26.25653 26.57820 26.82743 35.65091 49.91874 50.03836 215.76391 215.84139 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 0.552436 0.371630 -0.455982 -0.295122 0.064081 1.047717 -0.548921 -0.478058 -0.276045 -0.328049 -0.393907 -0.545068 -0.561251 -0.465460 -0.124226 0.203910 0.300187 -0.239005 -0.945137 0.165523 0.157787 0.171357 0.168337 0.149159 0.153946 0.156668 0.149384 0.151219 0.154676 0.173091 0.174731 0.178018 0.344281 0.184177 0.181601 0.302316 -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 0.552436 0.371630 -0.455982 0.007193 0.408362 1.047717 -0.225611 -0.138364 0.027059 -0.021997 -0.088012 -0.019228 -0.561251 -0.465460 -0.124226 0.388087 0.300187 -0.057405 -0.945137 0.00000 -8.25980642e-01 1.14403195e+00 -2.10195011e+00 3.26248520e+02 6.34439848e+00 3.09287142e+02 1.17455508e+01 -4.56368707e+00 2.25803113e+02 -4.9512 -0.0023 -0.0009 -0.0004 2.9926 9.5668 18.8949 31.5931 48.2134 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 18.2736 31.5487 48.1847 69.5866 103.6672 110.7348 145.4441 184.2628 212.3024 218.5511 235.6026 250.4237 252.2196 268.9789 304.8736 327.0338 335.4333 340.2482 369.6131 378.7247 395.6862 405.8672 440.9595 451.6681 475.8550 506.5508 514.0848 552.9587 554.9908 573.8380 579.1252 610.7138 711.1723 739.0032 772.1392 790.0886 805.0836 831.6258 840.9670 858.0788 886.7174 890.2112 933.2038 946.7427 954.3410 976.1386 981.0431 999.4106 1033.2665 1063.0842 1084.9073 1101.6427 1112.4102 1124.6423 1153.1957 1159.4627 1176.5437 1189.0418 1227.8675 1256.0006 1273.3705 1285.5259 1295.1377 1297.1155 1321.3448 1327.3170 1348.7313 1367.1188 1374.6360 1377.8500 1384.8369 1401.5552 1419.2841 1471.7073 1475.5565 1478.2051 1480.8641 1483.2291 1484.4440 1489.4428 1496.1435 1524.3311 1605.1068 1621.7201 1640.1239 3001.7274 3008.1680 3014.1987 3017.1025 3021.9509 3026.2853 3046.1780 3050.6910 3053.4015 3058.9569 3080.1191 3093.5739 3097.9618 3195.7526 3208.8113 3602.6446 3747.0406 5.0399 5.2735 7.9499 7.2721 8.9120 4.7277 4.1234 4.2012 11.3389 4.3627 2.6505 1.1740 4.4890 6.2963 2.2373 2.5477 1.2362 4.4332 3.7919 9.6281 2.6253 1.9259 2.1790 2.2865 3.0543 4.9629 5.9666 4.8228 2.0822 3.0963 4.0368 4.0074 6.6972 7.2268 5.8699 2.8139 1.4815 1.5960 4.4175 2.3143 1.9738 2.2909 3.3376 1.5225 2.8423 1.7923 2.0864 1.5431 1.6998 1.6532 1.8328 3.5948 3.2571 1.2885 1.6455 1.4484 1.4173 2.3075 2.0604 2.1098 2.1777 1.3577 3.0269 1.2478 2.7025 1.9997 1.3705 1.4304 1.4191 1.4028 1.4088 1.2426 4.0061 1.1003 1.0919 1.0541 1.1941 1.6145 1.5604 1.1681 1.3912 1.3075 6.1995 6.2616 7.6419 1.0671 1.0639 1.0622 1.0632 1.0533 1.0479 1.1003 1.0926 1.0992 1.1031 1.0970 1.1028 1.1030 1.0897 1.0963 1.0774 1.0662 0.0010 0.0031 0.0109 0.0207 0.0564 0.0342 0.0514 0.0840 0.3011 0.1228 0.0867 0.0434 0.1683 0.2684 0.1225 0.1605 0.0819 0.3024 0.3052 0.8136 0.2422 0.1869 0.2496 0.2748 0.4075 0.7503 0.9291 0.8688 0.3779 0.6007 0.7977 0.8806 1.9957 2.3253 2.0619 1.0349 0.5657 0.6503 1.8407 1.0040 0.9144 1.0696 1.7125 0.8040 1.5252 1.0062 1.1831 0.9081 1.0692 1.1008 1.2710 2.5704 2.3747 0.9602 1.2893 1.1472 1.1559 1.9221 1.8302 1.9610 2.0804 1.3219 2.9914 1.2369 2.7800 2.0757 1.4688 1.5752 1.5799 1.5691 1.5919 1.4382 4.7546 1.4041 1.4007 1.3571 1.5429 2.0927 2.0259 1.5268 1.8348 1.7899 9.4106 9.7026 12.1117 5.6651 5.6724 5.6860 5.7024 5.6675 5.6543 6.0155 5.9909 6.0379 6.0816 6.1321 6.2184 6.2372 6.5570 6.6505 8.2387 8.8197 1.9544 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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:-1.3173,-1.8248,-1.157;-4.253,-.57,-1.1133;1.1825,.4095,-1.2084;-4.5519,1.6225,.936;.6083,-.527,.7666;2.8759,-.9574,-.1345;3.9465,-.0194,-.737;3.3025,-1.3291,1.3048;4.2075,1.216,.1347;3.5821,-.1099,2.1958;4.6238,.8165,1.5559;2.7562,-2.2383,-.9887;1.4978,-.2768,-.23;-.7127,-.0039,.7778;-1.7011,-.5072,-.0762;-1.047,1.0146,1.6698;-2.9946,.0284,-.0477;-2.3294,1.5359,1.7153;-3.3132,1.0562,.852;3.6531,.2739,-1.7473;4.8721,-.5995,-.8262;4.223,-1.9166,1.2146;2.5725,-2.0009,1.7696;3.2991,1.8294,.1808;4.9821,1.8353,-.3284;3.9252,-.4491,3.1781;2.6571,.4536,2.3645;5.5892,.2961,1.5131;4.7686,1.7073,2.1754;3.7204,-2.7533,-1.0101;2.0114,-2.9225,-.5732;2.4712,-1.9984,-2.0162;.9258,-.9918,1.6052;-.2789,1.3994,2.3293;-2.5877,2.3277,2.4069;-5.1604,1.2328,.291; Gaussian 16 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 scrf=(smd,Solvent=Water) 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 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:-1.3173,-1.8248,-1.157;-4.253,-.57,-1.1133;1.1825,.4095,-1.2084;-4.5519,1.6225,.936;.6083,-.527,.7666;2.8759,-.9574,-.1345;3.9465,-.0194,-.737;3.3025,-1.3291,1.3048;4.2075,1.216,.1347;3.5821,-.1099,2.1958;4.6238,.8165,1.5559;2.7562,-2.2383,-.9887;1.4978,-.2768,-.23;-.7127,-.0039,.7778;-1.7011,-.5072,-.0762;-1.047,1.0146,1.6698;-2.9946,.0284,-.0477;-2.3294,1.5359,1.7153;-3.3132,1.0562,.852;3.6531,.2739,-1.7473;4.8721,-.5995,-.8262;4.223,-1.9166,1.2146;2.5725,-2.0009,1.7696;3.2991,1.8294,.1808;4.9821,1.8353,-.3284;3.9252,-.4491,3.1781;2.6571,.4536,2.3645;5.5892,.2961,1.5131;4.7686,1.7073,2.1754;3.7204,-2.7533,-1.0101;2.0114,-2.9225,-.5732;2.4712,-1.9984,-2.0162;.9258,-.9918,1.6052;-.2789,1.3994,2.3293;-2.5877,2.3277,2.4069;-5.1604,1.2328,.291; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenhexamid CONF9 water 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 1746.4232992912 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 -0.0439110690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.192929 0.000000 3.353166 5.523891 0.000000 5.169839 3.015976 6.241267 0.000000 3.015399 5.212379 2.259938 5.592644 0.000000 4.402384 7.206248 2.426828 7.935677 2.477715 0.000000 5.580607 8.226572 2.836500 8.815760 3.696151 1.545646 0.000000 5.258230 7.969294 3.719311 8.398827 2.862080 1.546485 2.509747 0.000000 6.437297 8.736627 3.406645 8.805456 4.048657 2.563089 1.534322 2.943728 0.000000 6.179523 8.517696 4.197203 8.411342 3.325631 2.578252 2.956759 1.535761 2.529309 0.000000 7.045041 9.372555 4.432752 9.231901 4.307168 3.009832 2.532720 2.532227 1.533827 1.533888 0.000000 4.097927 7.206130 3.088005 8.486433 3.259298 1.544235 2.530525 2.526918 3.911572 3.918366 4.392531 0.000000 3.343698 5.825657 1.235989 6.447218 1.359057 1.539969 2.513799 2.592272 3.115158 3.202642 3.762518 2.450820 0.000000 2.724842 4.053497 2.776239 4.172527 1.420891 3.823554 4.899237 4.260955 5.109827 4.524059 5.454937 4.488494 2.444696 0.000000 1.746805 2.755362 3.230646 3.699701 2.458480 4.599434 5.706941 5.255327 6.158377 5.764700 6.664808 4.867924 3.210846 1.399859 0.000000 4.015702 4.531616 3.690604 3.632216 2.435625 4.746908 5.638799 4.954168 5.477867 4.792606 5.675351 5.666838 3.428263 1.394499 2.406723 0.000000 2.734643 1.754225 4.352074 2.435981 3.735350 5.953353 6.975376 6.582230 7.301682 6.950205 7.825111 6.252647 4.506465 2.426855 1.400349 2.777699 0.000000 4.535239 4.017002 4.706346 2.356839 3.712903 6.060784 6.915096 6.332019 6.732890 6.155043 6.992084 6.886162 4.660202 2.421436 2.789004 1.385060 2.413107 0.000000 4.039790 2.718591 4.987433 1.364674 4.229895 6.582743 7.508931 7.047094 7.556524 7.121070 7.971686 7.146997 5.108161 2.809214 2.429994 2.409573 1.402639 1.393939 0.000000 5.427541 7.976311 2.532366 8.737387 4.028861 2.172854 1.092103 3.465177 2.176378 3.962357 3.485285 2.773250 2.692711 5.051086 5.663035 5.857975 6.865949 7.026531 7.476476 0.000000 6.318162 9.129650 3.844088 9.841447 4.552079 2.142704 1.095967 2.745327 2.158848 3.322081 2.782195 2.681225 3.441656 5.840959 6.616408 6.623423 7.929983 7.929633 8.517941 1.759801 0.000000 6.027276 8.892456 4.530605 9.465882 3.898403 2.134161 2.735780 1.095755 3.313534 2.153606 2.783319 2.666348 3.493210 5.311363 6.224735 6.047457 7.580937 7.423216 8.109435 3.727660 2.514108 0.000000 4.870989 7.546284 4.075623 8.036281 2.652605 2.192355 3.478109 1.095611 3.961676 2.185661 3.491606 2.774582 2.850609 3.970436 4.888918 4.712076 6.197857 6.044852 6.695431 4.325600 3.740332 1.743387 0.000000 6.037734 8.029121 2.902770 7.890002 3.624375 2.836368 2.163218 3.352514 1.097125 2.810901 2.161387 4.267170 2.801740 4.451044 5.525182 4.665769 6.550312 5.841270 6.691067 2.502486 3.063913 3.994362 4.209957 0.000000 7.332540 9.575502 4.152682 9.619916 5.090155 3.503316 2.163227 3.937216 1.094524 3.480722 2.171810 4.688824 4.075713 6.085827 7.086349 6.404408 8.183654 7.597651 8.415008 2.493508 2.487573 4.127202 4.992455 1.758383 0.000000 6.940473 9.236608 5.244168 9.010047 4.101612 3.511817 3.938688 2.161379 3.480610 1.094401 2.172859 4.683002 4.187794 5.241186 6.499948 5.398133 7.649704 6.723075 7.750512 4.985594 4.117467 2.469406 2.494433 3.816724 4.316355 0.000000 5.778260 7.803420 3.865470 7.441626 2.777127 2.878140 3.391924 2.171969 2.820785 1.096119 2.157117 4.301179 2.934129 3.752683 5.086673 3.810197 6.159679 5.143729 6.188285 4.234451 4.024299 3.064689 2.527055 2.659549 3.816535 1.756399 0.000000 7.702469 10.223421 5.180615 10.243817 5.103336 3.412918 2.803779 2.813128 2.157602 2.158606 1.097581 4.550633 4.484033 6.351759 7.504647 6.676807 8.728688 8.017605 8.959190 3.791956 2.605493 2.617595 3.800386 3.061154 2.475615 2.469113 3.057243 0.000000 7.785793 9.868698 5.098459 9.402951 4.927921 4.002310 3.484156 3.482361 2.172702 2.170321 1.094688 5.443242 4.518942 5.909794 7.199319 5.878436 8.247896 7.114902 8.215195 4.322738 3.786978 3.788609 4.328802 2.480444 2.516100 2.523222 2.462837 1.761687 0.000000 5.124693 8.267607 4.060040 9.558606 4.218775 2.169124 2.756817 2.749870 4.159707 4.157507 4.488166 1.093333 3.417811 5.514383 5.942182 6.641284 7.331837 7.900931 8.212869 3.116405 2.449336 2.429349 3.100053 4.753648 4.807522 4.784626 4.775217 4.376985 5.580595 0.000000 3.553287 6.713304 3.491840 8.124753 3.082516 2.191236 3.492802 2.780826 4.738310 4.248019 5.033667 1.093470 2.716822 4.214742 4.456754 5.466707 5.834707 6.629948 6.797936 3.780342 3.693820 3.016519 2.579290 4.980732 5.614496 4.883978 4.521646 5.245327 6.049152 1.772125 0.000000 3.888565 6.933267 2.847986 8.435050 3.657724 2.188195 2.780126 3.488277 4.239482 4.747809 5.031566 1.092958 2.664844 4.682019 4.836787 5.919588 6.152847 7.032771 7.142525 2.575349 3.022800 3.676071 3.787140 4.490439 4.883720 5.612095 5.023648 5.238591 6.048086 1.772820 1.774219 0.000000 3.654521 5.864204 3.153739 6.106411 1.010013 2.613560 3.944106 2.419242 4.219784 2.860479 4.116707 3.410691 2.051002 2.084552 3.156367 2.814509 4.375243 4.122790 4.767640 4.503279 4.651725 3.446665 1.938284 3.952304 5.308970 3.430010 2.379747 4.838868 4.730434 4.213399 3.106710 4.064007 0.000000 4.860887 5.614616 3.953597 4.499980 2.634480 4.645214 5.410095 4.617473 4.997838 4.147668 4.997458 5.783983 3.537923 2.136493 3.382960 1.083027 3.860667 2.144746 3.392132 5.774623 6.362793 5.701431 4.472856 4.195612 5.910326 4.670364 3.084845 6.026499 5.059221 6.662703 5.687626 6.163711 2.773739 0.000000 5.617738 4.854105 5.564580 2.553274 4.588580 6.863111 7.621600 7.020097 7.250841 6.637235 7.417143 7.806199 5.516241 3.406785 3.871586 2.154461 3.387854 1.082657 2.135556 7.773275 8.641157 8.113100 6.765459 6.313368 8.063939 7.122063 5.569799 8.472832 7.386044 8.791226 7.589312 7.991957 4.899680 2.489640 0.000000 5.120032 2.458791 6.569458 0.968488 6.049877 8.340251 9.249811 8.900060 9.369221 9.047716 9.874338 8.738340 6.847022 4.641986 3.889637 4.343804 2.501151 3.183527 1.938583 9.096804 10.259368 9.940799 8.511179 8.481189 10.179243 9.680479 8.125239 10.859300 10.117293 9.820911 8.333486 8.602553 6.611915 5.292509 3.506319 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:1.4121,-2.0639,-.3433;4.3943,-1.0797,.2336;-.9605,-.5573,1.4855;4.6388,1.9259,.2871;-.593,.1709,-.6221;-2.8004,-.8132,-.0762;-3.7712,-.5882,1.1053;-3.3582,-.0779,-1.3171;-4.0385,.8983,1.3755;-3.6463,1.4103,-1.0702;-4.586,1.6012,.127;-2.6775,-2.3227,-.3776;-1.3867,-.3672,.341;.7475,.5783,-.3855;1.7743,-.3593,-.2231;1.0604,1.9363,-.3362;3.0867,.0686,.0125;2.3597,2.3657,-.1216;3.3837,1.4384,.0643;-3.3841,-1.0814,1.9995;-4.7147,-1.0829,.8478;-4.297,-.5785,-1.5795;-2.7021,-.2164,-2.1835;-3.107,1.3862,1.6884;-4.7418,.9997,2.208;-4.0831,1.8501,-1.9721;-2.7106,1.9488,-.8806;-5.5699,1.1808,-.1179;-4.7348,2.6677,.3243;-3.6615,-2.7243,-.6341;-2.0033,-2.5043,-1.2191;-2.2999,-2.8661,.4923;-.9991,.421,-1.5125;.2626,2.6575,-.4639;2.6016,3.4202,-.0817;5.2762,1.2082,.4158; 0.6645625 0.1695195 0.1474244 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= 1.92D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.70D-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= 551 551 551 551 551 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.66458092007 -1669.66458091996 0.000000000109 -1669.66458092010 -0.000000000139 -1669.66458092 3 1.664195453152e+03 -7.425130131552e+03 2.344880731181e+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. PT699.900S 2024-09-17T05:33:41.000 -101.57841 -101.56991 -19.17286 -19.10316 -14.35237 -10.28422 -10.26627 -10.26234 -10.25883 -10.23562 -10.19526 -10.19007 -10.18998 -10.16268 -10.15731 -10.15696 -10.15679 -10.15490 -10.15436 -9.49284 -9.48464 -7.25748 -7.24944 -7.24751 -7.24745 -7.23949 -7.23880 -1.08425 -1.05351 -0.95415 -0.91777 -0.87123 -0.85289 -0.83779 -0.77347 -0.75453 -0.74991 -0.73658 -0.67507 -0.66093 -0.63652 -0.61129 -0.60598 -0.58419 -0.57289 -0.56481 -0.53549 -0.51895 -0.48693 -0.47001 -0.46290 -0.45480 -0.45027 -0.44683 -0.44374 -0.43600 -0.42959 -0.41980 -0.41462 -0.41148 -0.39622 -0.38137 -0.37511 -0.37137 -0.36554 -0.36347 -0.36023 -0.35104 -0.34840 -0.33789 -0.33689 -0.32490 -0.31723 -0.29890 -0.29501 -0.28764 -0.27181 -0.26429 -0.24499 -0.03863 -0.02918 -0.02541 0.00287 0.00551 0.01026 0.01708 0.02155 0.02516 0.03243 0.03672 0.04139 0.04663 0.04835 0.05063 0.05665 0.06484 0.06599 0.07321 0.07401 0.07798 0.08244 0.08597 0.09268 0.09337 0.09548 0.09991 0.10472 0.10945 0.11132 0.11276 0.11713 0.12302 0.12520 0.12909 0.13112 0.13679 0.14088 0.14219 0.14551 0.14993 0.15283 0.15873 0.16429 0.16838 0.17021 0.17316 0.17698 0.17828 0.18150 0.18373 0.18591 0.18987 0.19421 0.19585 0.19998 0.20029 0.20423 0.20537 0.20685 0.21190 0.21302 0.21667 0.22028 0.22424 0.22812 0.23142 0.23521 0.23737 0.24227 0.24742 0.24846 0.24955 0.25259 0.25519 0.25718 0.26431 0.26566 0.26888 0.26977 0.27435 0.28004 0.28303 0.28701 0.28713 0.29157 0.29520 0.30049 0.30442 0.30749 0.31085 0.31413 0.32147 0.32190 0.32733 0.33169 0.33912 0.34235 0.34997 0.35316 0.35770 0.36425 0.37064 0.38004 0.38481 0.38884 0.39686 0.40401 0.41775 0.42723 0.43523 0.44036 0.44869 0.44926 0.45594 0.45890 0.46633 0.47559 0.47927 0.48701 0.49206 0.50124 0.51303 0.52061 0.52834 0.53283 0.54661 0.55203 0.55396 0.56243 0.57648 0.58057 0.58635 0.59100 0.59442 0.60570 0.60755 0.61196 0.61676 0.62264 0.63039 0.64047 0.64603 0.65047 0.65688 0.65987 0.66563 0.66739 0.67154 0.67545 0.68401 0.68934 0.69695 0.70965 0.71090 0.71468 0.72113 0.72704 0.73227 0.73563 0.74284 0.75192 0.75953 0.75974 0.76803 0.77865 0.78166 0.78521 0.79387 0.80557 0.81694 0.82359 0.83256 0.83534 0.83807 0.85066 0.85519 0.85683 0.86495 0.87754 0.88177 0.88682 0.89835 0.90607 0.91406 0.92118 0.93297 0.93846 0.94901 0.95225 0.96204 0.97271 0.97996 0.98871 0.99557 1.01065 1.02002 1.03128 1.04081 1.05128 1.06040 1.07544 1.07657 1.09368 1.10981 1.13210 1.14601 1.15346 1.16935 1.18229 1.18730 1.19850 1.21510 1.22447 1.23376 1.23983 1.24816 1.25552 1.26337 1.27858 1.29323 1.30149 1.30853 1.31518 1.32552 1.35630 1.38122 1.39815 1.40185 1.40800 1.41887 1.42323 1.44761 1.46976 1.48614 1.50839 1.51544 1.53670 1.54017 1.56169 1.56717 1.57229 1.57554 1.57798 1.58676 1.59025 1.59983 1.60901 1.60983 1.61450 1.62200 1.63092 1.64105 1.64918 1.65168 1.66382 1.67143 1.68398 1.68778 1.70362 1.71117 1.71549 1.73195 1.74145 1.74580 1.76030 1.77156 1.78381 1.79129 1.79685 1.79820 1.80806 1.82022 1.82847 1.83400 1.83664 1.84365 1.85582 1.86163 1.87165 1.87241 1.88363 1.89815 1.91209 1.92647 1.95091 1.96051 1.96940 1.98086 2.00526 2.01661 2.03698 2.03831 2.07971 2.08495 2.09871 2.10744 2.11094 2.12436 2.13952 2.14778 2.15908 2.20137 2.21370 2.23277 2.23635 2.24494 2.25318 2.26902 2.28267 2.29897 2.31141 2.31764 2.32305 2.34012 2.35170 2.35951 2.36310 2.37990 2.40080 2.41684 2.43159 2.43888 2.45974 2.46725 2.48242 2.50491 2.52327 2.53203 2.55165 2.55549 2.56740 2.57001 2.57677 2.58171 2.58657 2.60133 2.61091 2.63259 2.64837 2.65872 2.66981 2.68911 2.69934 2.71398 2.72584 2.74218 2.74860 2.75882 2.76233 2.77276 2.77925 2.78786 2.79472 2.81068 2.81451 2.81927 2.82998 2.85039 2.86554 2.87641 2.88712 2.89388 2.89872 2.92399 2.94441 2.96676 2.98372 3.01287 3.02075 3.03491 3.05564 3.06473 3.06930 3.07517 3.10959 3.11227 3.13475 3.15557 3.17036 3.17668 3.19087 3.21151 3.22189 3.25524 3.30751 3.34392 3.34792 3.37138 3.41009 3.41584 3.44241 3.44937 3.51138 3.56423 3.59339 3.66853 3.73534 3.79215 3.80285 3.81997 3.83373 3.84259 3.85306 3.87744 3.89267 3.91462 3.97533 4.02452 4.06408 4.09215 4.12016 4.13554 4.16150 4.21277 4.24619 4.30268 4.36855 4.38297 4.83099 4.85710 4.99184 5.04159 5.15830 5.30438 5.40427 5.73985 5.79232 9.77065 9.83761 23.44248 23.79816 23.85780 23.87034 23.88895 23.89899 23.95980 23.96316 23.97189 23.98576 23.98630 24.00565 24.02407 24.15847 25.80303 25.91760 26.17949 26.25653 26.57820 26.82743 35.65091 49.91874 50.03836 215.76391 215.84139 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 0.552436 0.371630 -0.455982 -0.295122 0.064081 1.047717 -0.548921 -0.478058 -0.276045 -0.328049 -0.393907 -0.545068 -0.561251 -0.465460 -0.124226 0.203910 0.300188 -0.239005 -0.945136 0.165523 0.157787 0.171357 0.168337 0.149159 0.153946 0.156668 0.149384 0.151219 0.154676 0.173091 0.174731 0.178018 0.344281 0.184177 0.181601 0.302316 -0.00000 -2.0994 2.9078 -5.3426 6.4348 -112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354 11.6253 -1.9772 -9.6481 -0.0436 7.1924 0.3354 46.0814 3.4782 -15.3612 -6.8426 -21.4557 2.5184 5.7272 0.1565 -4.1046 -3.1333 -6823.1408 -1633.8882 -600.6795 -43.4543 93.8772 -22.4412 -6.6867 28.5090 3.8961 -1594.8338 -1339.2695 -397.6151 1.6233 1.7161 -13.0804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Fenhexamid CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6645809 RMSD=3.719e-10 Dipole=0.6062001,-0.6959245,2.3574255 Quadrupole=7.525101,-3.6130126,-3.9120883,-4.5343278,4.9488804,2.296191 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.317305155 -1.824795161 -1.1570121452 0 -4.2530243197 -0.5700290836 -1.113333642 0 1.1824928356 0.4095034107 -1.2083983289 0 -4.5519473053 1.6224917989 0.9359605505 0 0.608344013 -0.52701435 0.7665969233 0 2.8759141443 -0.9574326092 -0.1344778581 0 3.946467434 -0.0193969176 -0.7369947522 0 3.3025136637 -1.3290672421 1.304798071 0 4.2075476577 1.2159819852 0.1346811427 0 3.5820778103 -0.1098589895 2.1958300141 0 4.6237848778 0.8164813452 1.5558675737 0 2.7562305965 -2.238300157 -0.9887113418 0 1.4978121802 -0.2768397393 -0.2300451044 0 -0.7126880952 -0.0038692386 0.7777824156 0 -1.7010627383 -0.5072265847 -0.0762388154 0 -1.0469639691 1.0145630852 1.6697925932 0 -2.9946040515 0.0284185554 -0.0477140253 0 -2.329364984 1.5358808221 1.7152668658 0 -3.3131509894 1.0562066446 0.8520497908 0 3.6531431038 0.2738833233 -1.7472607242 0 4.8720610503 -0.5994568884 -0.8261663395 0 4.2230221019 -1.9166064253 1.2145700136 0 2.5724933569 -2.0009355537 1.7695856954 0 3.2991073764 1.8294093723 0.1808036203 0 4.9821478007 1.8353103856 -0.328362666 0 3.9252169419 -0.4490545637 3.178130931 0 2.6571429534 0.4536449899 2.3644599885 0 5.5892278993 0.2961204819 1.5131085396 0 4.7685740084 1.7073093222 2.1753870564 0 3.7204236573 -2.7533274324 -1.0100709634 0 2.0113537198 -2.922526791 -0.5731754816 0 2.4711794231 -1.9983529322 -2.0161981878 0 0.9258127185 -0.9917883301 1.6052411972 0 -0.2789251768 1.3994447073 2.3292850678 0 -2.587723956 2.3277395129 2.4068998127 0 -5.1603541088 1.2328037493 0.2910165532 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.3173,-1.8248,-1.157;-4.253,-.57,-1.1133;1.1825,.4095,-1.2084;-4.5519,1.6225,.936;.6083,-.527,.7666;2.8759,-.9574,-.1345;3.9465,-.0194,-.737;3.3025,-1.3291,1.3048;4.2075,1.216,.1347;3.5821,-.1099,2.1958;4.6238,.8165,1.5559;2.7562,-2.2383,-.9887;1.4978,-.2768,-.23;-.7127,-.0039,.7778;-1.7011,-.5072,-.0762;-1.047,1.0146,1.6698;-2.9946,.0284,-.0477;-2.3294,1.5359,1.7153;-3.3132,1.0562,.852;3.6531,.2739,-1.7473;4.8721,-.5995,-.8262;4.223,-1.9166,1.2146;2.5725,-2.0009,1.7696;3.2991,1.8294,.1808;4.9821,1.8353,-.3284;3.9252,-.4491,3.1781;2.6571,.4536,2.3645;5.5892,.2961,1.5131;4.7686,1.7073,2.1754;3.7204,-2.7533,-1.0101;2.0114,-2.9225,-.5732;2.4712,-1.9984,-2.0162;.9258,-.9918,1.6052;-.2789,1.3994,2.3293;-2.5877,2.3277,2.4069;-5.1604,1.2328,.291; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF9 water 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 1746.4232992912 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 -0.0439110690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.192929 0.000000 3.353166 5.523891 0.000000 5.169839 3.015976 6.241267 0.000000 3.015399 5.212379 2.259938 5.592644 0.000000 4.402384 7.206248 2.426828 7.935677 2.477715 0.000000 5.580607 8.226572 2.836500 8.815760 3.696151 1.545646 0.000000 5.258230 7.969294 3.719311 8.398827 2.862080 1.546485 2.509747 0.000000 6.437297 8.736627 3.406645 8.805456 4.048657 2.563089 1.534322 2.943728 0.000000 6.179523 8.517696 4.197203 8.411342 3.325631 2.578252 2.956759 1.535761 2.529309 0.000000 7.045041 9.372555 4.432752 9.231901 4.307168 3.009832 2.532720 2.532227 1.533827 1.533888 0.000000 4.097927 7.206130 3.088005 8.486433 3.259298 1.544235 2.530525 2.526918 3.911572 3.918366 4.392531 0.000000 3.343698 5.825657 1.235989 6.447218 1.359057 1.539969 2.513799 2.592272 3.115158 3.202642 3.762518 2.450820 0.000000 2.724842 4.053497 2.776239 4.172527 1.420891 3.823554 4.899237 4.260955 5.109827 4.524059 5.454937 4.488494 2.444696 0.000000 1.746805 2.755362 3.230646 3.699701 2.458480 4.599434 5.706941 5.255327 6.158377 5.764700 6.664808 4.867924 3.210846 1.399859 0.000000 4.015702 4.531616 3.690604 3.632216 2.435625 4.746908 5.638799 4.954168 5.477867 4.792606 5.675351 5.666838 3.428263 1.394499 2.406723 0.000000 2.734643 1.754225 4.352074 2.435981 3.735350 5.953353 6.975376 6.582230 7.301682 6.950205 7.825111 6.252647 4.506465 2.426855 1.400349 2.777699 0.000000 4.535239 4.017002 4.706346 2.356839 3.712903 6.060784 6.915096 6.332019 6.732890 6.155043 6.992084 6.886162 4.660202 2.421436 2.789004 1.385060 2.413107 0.000000 4.039790 2.718591 4.987433 1.364674 4.229895 6.582743 7.508931 7.047094 7.556524 7.121070 7.971686 7.146997 5.108161 2.809214 2.429994 2.409573 1.402639 1.393939 0.000000 5.427541 7.976311 2.532366 8.737387 4.028861 2.172854 1.092103 3.465177 2.176378 3.962357 3.485285 2.773250 2.692711 5.051086 5.663035 5.857975 6.865949 7.026531 7.476476 0.000000 6.318162 9.129650 3.844088 9.841447 4.552079 2.142704 1.095967 2.745327 2.158848 3.322081 2.782195 2.681225 3.441656 5.840959 6.616408 6.623423 7.929983 7.929633 8.517941 1.759801 0.000000 6.027276 8.892456 4.530605 9.465882 3.898403 2.134161 2.735780 1.095755 3.313534 2.153606 2.783319 2.666348 3.493210 5.311363 6.224735 6.047457 7.580937 7.423216 8.109435 3.727660 2.514108 0.000000 4.870989 7.546284 4.075623 8.036281 2.652605 2.192355 3.478109 1.095611 3.961676 2.185661 3.491606 2.774582 2.850609 3.970436 4.888918 4.712076 6.197857 6.044852 6.695431 4.325600 3.740332 1.743387 0.000000 6.037734 8.029121 2.902770 7.890002 3.624375 2.836368 2.163218 3.352514 1.097125 2.810901 2.161387 4.267170 2.801740 4.451044 5.525182 4.665769 6.550312 5.841270 6.691067 2.502486 3.063913 3.994362 4.209957 0.000000 7.332540 9.575502 4.152682 9.619916 5.090155 3.503316 2.163227 3.937216 1.094524 3.480722 2.171810 4.688824 4.075713 6.085827 7.086349 6.404408 8.183654 7.597651 8.415008 2.493508 2.487573 4.127202 4.992455 1.758383 0.000000 6.940473 9.236608 5.244168 9.010047 4.101612 3.511817 3.938688 2.161379 3.480610 1.094401 2.172859 4.683002 4.187794 5.241186 6.499948 5.398133 7.649704 6.723075 7.750512 4.985594 4.117467 2.469406 2.494433 3.816724 4.316355 0.000000 5.778260 7.803420 3.865470 7.441626 2.777127 2.878140 3.391924 2.171969 2.820785 1.096119 2.157117 4.301179 2.934129 3.752683 5.086673 3.810197 6.159679 5.143729 6.188285 4.234451 4.024299 3.064689 2.527055 2.659549 3.816535 1.756399 0.000000 7.702469 10.223421 5.180615 10.243817 5.103336 3.412918 2.803779 2.813128 2.157602 2.158606 1.097581 4.550633 4.484033 6.351759 7.504647 6.676807 8.728688 8.017605 8.959190 3.791956 2.605493 2.617595 3.800386 3.061154 2.475615 2.469113 3.057243 0.000000 7.785793 9.868698 5.098459 9.402951 4.927921 4.002310 3.484156 3.482361 2.172702 2.170321 1.094688 5.443242 4.518942 5.909794 7.199319 5.878436 8.247896 7.114902 8.215195 4.322738 3.786978 3.788609 4.328802 2.480444 2.516100 2.523222 2.462837 1.761687 0.000000 5.124693 8.267607 4.060040 9.558606 4.218775 2.169124 2.756817 2.749870 4.159707 4.157507 4.488166 1.093333 3.417811 5.514383 5.942182 6.641284 7.331837 7.900931 8.212869 3.116405 2.449336 2.429349 3.100053 4.753648 4.807522 4.784626 4.775217 4.376985 5.580595 0.000000 3.553287 6.713304 3.491840 8.124753 3.082516 2.191236 3.492802 2.780826 4.738310 4.248019 5.033667 1.093470 2.716822 4.214742 4.456754 5.466707 5.834707 6.629948 6.797936 3.780342 3.693820 3.016519 2.579290 4.980732 5.614496 4.883978 4.521646 5.245327 6.049152 1.772125 0.000000 3.888565 6.933267 2.847986 8.435050 3.657724 2.188195 2.780126 3.488277 4.239482 4.747809 5.031566 1.092958 2.664844 4.682019 4.836787 5.919588 6.152847 7.032771 7.142525 2.575349 3.022800 3.676071 3.787140 4.490439 4.883720 5.612095 5.023648 5.238591 6.048086 1.772820 1.774219 0.000000 3.654521 5.864204 3.153739 6.106411 1.010013 2.613560 3.944106 2.419242 4.219784 2.860479 4.116707 3.410691 2.051002 2.084552 3.156367 2.814509 4.375243 4.122790 4.767640 4.503279 4.651725 3.446665 1.938284 3.952304 5.308970 3.430010 2.379747 4.838868 4.730434 4.213399 3.106710 4.064007 0.000000 4.860887 5.614616 3.953597 4.499980 2.634480 4.645214 5.410095 4.617473 4.997838 4.147668 4.997458 5.783983 3.537923 2.136493 3.382960 1.083027 3.860667 2.144746 3.392132 5.774623 6.362793 5.701431 4.472856 4.195612 5.910326 4.670364 3.084845 6.026499 5.059221 6.662703 5.687626 6.163711 2.773739 0.000000 5.617738 4.854105 5.564580 2.553274 4.588580 6.863111 7.621600 7.020097 7.250841 6.637235 7.417143 7.806199 5.516241 3.406785 3.871586 2.154461 3.387854 1.082657 2.135556 7.773275 8.641157 8.113100 6.765459 6.313368 8.063939 7.122063 5.569799 8.472832 7.386044 8.791226 7.589312 7.991957 4.899680 2.489640 0.000000 5.120032 2.458791 6.569458 0.968488 6.049877 8.340251 9.249811 8.900060 9.369221 9.047716 9.874338 8.738340 6.847022 4.641986 3.889637 4.343804 2.501151 3.183527 1.938583 9.096804 10.259368 9.940799 8.511179 8.481189 10.179243 9.680479 8.125239 10.859300 10.117293 9.820911 8.333486 8.602553 6.611915 5.292509 3.506319 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:1.4121,-2.0639,-.3433;4.3943,-1.0797,.2336;-.9605,-.5573,1.4855;4.6388,1.9259,.2871;-.593,.1709,-.6221;-2.8004,-.8132,-.0762;-3.7712,-.5882,1.1053;-3.3582,-.0779,-1.3171;-4.0385,.8983,1.3755;-3.6463,1.4103,-1.0702;-4.586,1.6012,.127;-2.6775,-2.3227,-.3776;-1.3867,-.3672,.341;.7475,.5783,-.3855;1.7743,-.3593,-.2231;1.0604,1.9363,-.3362;3.0867,.0686,.0125;2.3597,2.3657,-.1216;3.3837,1.4384,.0643;-3.3841,-1.0814,1.9995;-4.7147,-1.0829,.8478;-4.297,-.5785,-1.5795;-2.7021,-.2164,-2.1835;-3.107,1.3862,1.6884;-4.7418,.9997,2.208;-4.0831,1.8501,-1.9721;-2.7106,1.9488,-.8806;-5.5699,1.1808,-.1179;-4.7348,2.6677,.3243;-3.6615,-2.7243,-.6341;-2.0033,-2.5043,-1.2191;-2.2999,-2.8661,.4923;-.9991,.421,-1.5125;.2626,2.6575,-.4639;2.6016,3.4202,-.0817;5.2762,1.2082,.4158; 0.6645625 0.1695195 0.1474244 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= 1.92D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.70D-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= 551 551 551 551 551 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.66458092007 -1669.66458091994 0.000000000135 -1669.66458092000 -0.000000000065 -1669.66458092 3 1.664195453152e+03 -7.425130131552e+03 2.344880731181e+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 4.7962 258.50 0.0416 0.000 78 81 0.28551 78 82 -0.10819 79 80 0.62667 -1669.48832293 2 Singlet-A 4.9840 248.76 0.0052 0.000 79 81 0.34952 79 82 0.59861 3 Singlet-A 5.3439 232.01 0.1001 0.000 78 80 -0.29541 78 82 0.21557 79 81 0.49383 79 82 -0.27971 4 Singlet-A 5.3991 229.64 0.0300 0.000 78 81 0.30200 78 82 0.56440 79 81 -0.18672 79 82 0.15573 5 Singlet-A 5.5175 224.71 0.0047 0.000 77 81 0.54216 77 82 -0.11265 77 83 0.25929 77 84 -0.25869 78 80 0.10350 6 Singlet-A 5.6272 220.33 0.0141 0.000 77 80 0.69494 7 Singlet-A 5.8223 212.95 0.1414 0.000 76 80 0.49997 76 81 -0.11196 78 80 -0.27546 78 81 -0.30261 78 82 0.11231 79 80 0.13436 8 Singlet-A 5.8656 211.37 0.3586 0.000 76 80 0.30651 76 81 0.12920 78 80 0.47381 78 82 0.14051 79 81 0.17167 79 83 0.24913 79 84 -0.12863 9 Singlet-A 5.9627 207.93 0.0239 0.000 76 81 -0.17031 78 80 -0.11961 79 83 0.55488 79 84 0.23351 79 85 -0.24619 10 Singlet-A 6.0464 205.06 0.0118 0.000 76 81 0.41164 76 82 -0.13759 77 82 -0.11771 79 83 -0.12275 79 84 0.48013 79 85 -0.14127 PT16937.900S 2024-09-17T06:09:20.000 -101.57841 -101.56991 -19.17286 -19.10316 -14.35237 -10.28422 -10.26627 -10.26234 -10.25883 -10.23562 -10.19526 -10.19007 -10.18998 -10.16268 -10.15731 -10.15696 -10.15679 -10.15490 -10.15436 -9.49284 -9.48464 -7.25748 -7.24944 -7.24751 -7.24745 -7.23949 -7.23880 -1.08425 -1.05351 -0.95415 -0.91777 -0.87123 -0.85289 -0.83779 -0.77347 -0.75453 -0.74991 -0.73658 -0.67507 -0.66093 -0.63652 -0.61129 -0.60598 -0.58419 -0.57289 -0.56481 -0.53549 -0.51895 -0.48693 -0.47001 -0.46290 -0.45480 -0.45027 -0.44683 -0.44374 -0.43600 -0.42959 -0.41980 -0.41462 -0.41148 -0.39622 -0.38137 -0.37511 -0.37137 -0.36554 -0.36347 -0.36023 -0.35104 -0.34840 -0.33789 -0.33689 -0.32490 -0.31723 -0.29890 -0.29501 -0.28764 -0.27181 -0.26429 -0.24499 -0.03863 -0.02918 -0.02541 0.00287 0.00551 0.01026 0.01708 0.02155 0.02516 0.03243 0.03672 0.04139 0.04663 0.04835 0.05063 0.05665 0.06484 0.06599 0.07321 0.07401 0.07798 0.08244 0.08597 0.09268 0.09337 0.09548 0.09991 0.10472 0.10945 0.11132 0.11276 0.11713 0.12302 0.12520 0.12909 0.13112 0.13679 0.14088 0.14219 0.14551 0.14993 0.15283 0.15873 0.16429 0.16838 0.17021 0.17316 0.17698 0.17828 0.18150 0.18373 0.18591 0.18987 0.19421 0.19585 0.19998 0.20029 0.20423 0.20537 0.20685 0.21190 0.21302 0.21667 0.22028 0.22424 0.22812 0.23142 0.23521 0.23737 0.24227 0.24742 0.24846 0.24955 0.25259 0.25519 0.25718 0.26431 0.26566 0.26888 0.26977 0.27435 0.28004 0.28303 0.28701 0.28713 0.29157 0.29520 0.30049 0.30442 0.30749 0.31085 0.31413 0.32147 0.32190 0.32733 0.33169 0.33912 0.34235 0.34997 0.35316 0.35770 0.36425 0.37064 0.38004 0.38481 0.38884 0.39686 0.40401 0.41775 0.42723 0.43523 0.44036 0.44869 0.44926 0.45594 0.45890 0.46633 0.47559 0.47927 0.48701 0.49206 0.50124 0.51303 0.52061 0.52834 0.53283 0.54661 0.55203 0.55396 0.56243 0.57648 0.58057 0.58635 0.59100 0.59442 0.60570 0.60755 0.61196 0.61676 0.62264 0.63039 0.64047 0.64603 0.65047 0.65688 0.65987 0.66563 0.66739 0.67154 0.67545 0.68401 0.68934 0.69695 0.70965 0.71090 0.71468 0.72113 0.72704 0.73227 0.73563 0.74284 0.75192 0.75953 0.75974 0.76803 0.77865 0.78166 0.78521 0.79387 0.80557 0.81694 0.82359 0.83256 0.83534 0.83807 0.85066 0.85519 0.85683 0.86495 0.87754 0.88177 0.88682 0.89835 0.90607 0.91406 0.92118 0.93297 0.93846 0.94901 0.95225 0.96204 0.97271 0.97996 0.98871 0.99557 1.01065 1.02002 1.03128 1.04081 1.05128 1.06040 1.07544 1.07657 1.09368 1.10981 1.13210 1.14601 1.15346 1.16935 1.18229 1.18730 1.19850 1.21510 1.22447 1.23376 1.23983 1.24816 1.25552 1.26337 1.27858 1.29323 1.30149 1.30853 1.31518 1.32552 1.35630 1.38122 1.39815 1.40185 1.40800 1.41887 1.42323 1.44761 1.46976 1.48614 1.50839 1.51544 1.53670 1.54017 1.56169 1.56717 1.57229 1.57554 1.57798 1.58676 1.59025 1.59983 1.60901 1.60983 1.61450 1.62200 1.63092 1.64105 1.64918 1.65168 1.66382 1.67143 1.68398 1.68778 1.70362 1.71117 1.71549 1.73195 1.74145 1.74580 1.76030 1.77156 1.78381 1.79129 1.79685 1.79820 1.80806 1.82022 1.82847 1.83400 1.83664 1.84365 1.85582 1.86163 1.87165 1.87241 1.88363 1.89815 1.91209 1.92647 1.95091 1.96051 1.96940 1.98086 2.00526 2.01661 2.03698 2.03831 2.07971 2.08495 2.09871 2.10744 2.11094 2.12436 2.13952 2.14778 2.15908 2.20137 2.21370 2.23277 2.23635 2.24494 2.25318 2.26902 2.28267 2.29897 2.31141 2.31764 2.32305 2.34012 2.35170 2.35951 2.36310 2.37990 2.40080 2.41684 2.43159 2.43888 2.45974 2.46725 2.48242 2.50491 2.52327 2.53203 2.55165 2.55549 2.56740 2.57001 2.57677 2.58171 2.58657 2.60133 2.61091 2.63259 2.64837 2.65872 2.66981 2.68911 2.69934 2.71398 2.72584 2.74218 2.74860 2.75882 2.76233 2.77276 2.77925 2.78786 2.79472 2.81068 2.81451 2.81927 2.82998 2.85039 2.86554 2.87641 2.88712 2.89388 2.89872 2.92399 2.94441 2.96676 2.98372 3.01287 3.02075 3.03491 3.05564 3.06473 3.06930 3.07517 3.10959 3.11227 3.13475 3.15557 3.17036 3.17668 3.19087 3.21151 3.22189 3.25524 3.30751 3.34392 3.34792 3.37138 3.41009 3.41584 3.44241 3.44937 3.51138 3.56423 3.59339 3.66853 3.73534 3.79215 3.80285 3.81997 3.83373 3.84259 3.85306 3.87744 3.89267 3.91462 3.97533 4.02452 4.06408 4.09215 4.12016 4.13554 4.16150 4.21277 4.24619 4.30268 4.36855 4.38297 4.83099 4.85710 4.99184 5.04159 5.15830 5.30438 5.40427 5.73985 5.79232 9.77065 9.83761 23.44248 23.79816 23.85780 23.87034 23.88895 23.89899 23.95980 23.96316 23.97189 23.98576 23.98630 24.00565 24.02407 24.15847 25.80303 25.91760 26.17949 26.25653 26.57820 26.82743 35.65091 49.91874 50.03836 215.76391 215.84139 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 0.552436 0.371630 -0.455982 -0.295122 0.064081 1.047717 -0.548921 -0.478058 -0.276045 -0.328049 -0.393907 -0.545068 -0.561251 -0.465460 -0.124226 0.203910 0.300188 -0.239005 -0.945136 0.165523 0.157787 0.171357 0.168337 0.149159 0.153946 0.156668 0.149384 0.151219 0.154676 0.173091 0.174731 0.178018 0.344281 0.184177 0.181601 0.302316 -0.00000 -2.0994 2.9078 -5.3426 6.4348 -112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354 11.6253 -1.9772 -9.6481 -0.0436 7.1924 0.3354 46.0814 3.4782 -15.3612 -6.8426 -21.4557 2.5184 5.7272 0.1565 -4.1046 -3.1333 -6823.1408 -1633.8882 -600.6795 -43.4543 93.8772 -22.4412 -6.6867 28.5090 3.8961 -1594.8338 -1339.2695 -397.6151 1.6233 1.7161 -13.0804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Fenhexamid CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6645809 RMSD=3.751e-10 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.317305155 -1.824795161 -1.1570121452 0 -4.2530243197 -0.5700290836 -1.113333642 0 1.1824928356 0.4095034107 -1.2083983289 0 -4.5519473053 1.6224917989 0.9359605505 0 0.608344013 -0.52701435 0.7665969233 0 2.8759141443 -0.9574326092 -0.1344778581 0 3.946467434 -0.0193969176 -0.7369947522 0 3.3025136637 -1.3290672421 1.304798071 0 4.2075476577 1.2159819852 0.1346811427 0 3.5820778103 -0.1098589895 2.1958300141 0 4.6237848778 0.8164813452 1.5558675737 0 2.7562305965 -2.238300157 -0.9887113418 0 1.4978121802 -0.2768397393 -0.2300451044 0 -0.7126880952 -0.0038692386 0.7777824156 0 -1.7010627383 -0.5072265847 -0.0762388154 0 -1.0469639691 1.0145630852 1.6697925932 0 -2.9946040515 0.0284185554 -0.0477140253 0 -2.329364984 1.5358808221 1.7152668658 0 -3.3131509894 1.0562066446 0.8520497908 0 3.6531431038 0.2738833233 -1.7472607242 0 4.8720610503 -0.5994568884 -0.8261663395 0 4.2230221019 -1.9166064253 1.2145700136 0 2.5724933569 -2.0009355537 1.7695856954 0 3.2991073764 1.8294093723 0.1808036203 0 4.9821478007 1.8353103856 -0.328362666 0 3.9252169419 -0.4490545637 3.178130931 0 2.6571429534 0.4536449899 2.3644599885 0 5.5892278993 0.2961204819 1.5131085396 0 4.7685740084 1.7073093222 2.1753870564 0 3.7204236573 -2.7533274324 -1.0100709634 0 2.0113537198 -2.922526791 -0.5731754816 0 2.4711794231 -1.9983529322 -2.0161981878 0 0.9258127185 -0.9917883301 1.6052411972 0 -0.2789251768 1.3994447073 2.3292850678 0 -2.587723956 2.3277395129 2.4068998127 0 -5.1603541088 1.2328037493 0.2910165532 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.3173,-1.8248,-1.157;-4.253,-.57,-1.1133;1.1825,.4095,-1.2084;-4.5519,1.6225,.936;.6083,-.527,.7666;2.8759,-.9574,-.1345;3.9465,-.0194,-.737;3.3025,-1.3291,1.3048;4.2075,1.216,.1347;3.5821,-.1099,2.1958;4.6238,.8165,1.5559;2.7562,-2.2383,-.9887;1.4978,-.2768,-.23;-.7127,-.0039,.7778;-1.7011,-.5072,-.0762;-1.047,1.0146,1.6698;-2.9946,.0284,-.0477;-2.3294,1.5359,1.7153;-3.3132,1.0562,.852;3.6531,.2739,-1.7473;4.8721,-.5995,-.8262;4.223,-1.9166,1.2146;2.5725,-2.0009,1.7696;3.2991,1.8294,.1808;4.9821,1.8353,-.3284;3.9252,-.4491,3.1781;2.6571,.4536,2.3645;5.5892,.2961,1.5131;4.7686,1.7073,2.1754;3.7204,-2.7533,-1.0101;2.0114,-2.9225,-.5732;2.4712,-1.9984,-2.0162;.9258,-.9918,1.6052;-.2789,1.3994,2.3293;-2.5877,2.3277,2.4069;-5.1604,1.2328,.291; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenhexamid CONF9 water 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 1746.4232992912 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 -0.0439110690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.192929 0.000000 3.353166 5.523891 0.000000 5.169839 3.015976 6.241267 0.000000 3.015399 5.212379 2.259938 5.592644 0.000000 4.402384 7.206248 2.426828 7.935677 2.477715 0.000000 5.580607 8.226572 2.836500 8.815760 3.696151 1.545646 0.000000 5.258230 7.969294 3.719311 8.398827 2.862080 1.546485 2.509747 0.000000 6.437297 8.736627 3.406645 8.805456 4.048657 2.563089 1.534322 2.943728 0.000000 6.179523 8.517696 4.197203 8.411342 3.325631 2.578252 2.956759 1.535761 2.529309 0.000000 7.045041 9.372555 4.432752 9.231901 4.307168 3.009832 2.532720 2.532227 1.533827 1.533888 0.000000 4.097927 7.206130 3.088005 8.486433 3.259298 1.544235 2.530525 2.526918 3.911572 3.918366 4.392531 0.000000 3.343698 5.825657 1.235989 6.447218 1.359057 1.539969 2.513799 2.592272 3.115158 3.202642 3.762518 2.450820 0.000000 2.724842 4.053497 2.776239 4.172527 1.420891 3.823554 4.899237 4.260955 5.109827 4.524059 5.454937 4.488494 2.444696 0.000000 1.746805 2.755362 3.230646 3.699701 2.458480 4.599434 5.706941 5.255327 6.158377 5.764700 6.664808 4.867924 3.210846 1.399859 0.000000 4.015702 4.531616 3.690604 3.632216 2.435625 4.746908 5.638799 4.954168 5.477867 4.792606 5.675351 5.666838 3.428263 1.394499 2.406723 0.000000 2.734643 1.754225 4.352074 2.435981 3.735350 5.953353 6.975376 6.582230 7.301682 6.950205 7.825111 6.252647 4.506465 2.426855 1.400349 2.777699 0.000000 4.535239 4.017002 4.706346 2.356839 3.712903 6.060784 6.915096 6.332019 6.732890 6.155043 6.992084 6.886162 4.660202 2.421436 2.789004 1.385060 2.413107 0.000000 4.039790 2.718591 4.987433 1.364674 4.229895 6.582743 7.508931 7.047094 7.556524 7.121070 7.971686 7.146997 5.108161 2.809214 2.429994 2.409573 1.402639 1.393939 0.000000 5.427541 7.976311 2.532366 8.737387 4.028861 2.172854 1.092103 3.465177 2.176378 3.962357 3.485285 2.773250 2.692711 5.051086 5.663035 5.857975 6.865949 7.026531 7.476476 0.000000 6.318162 9.129650 3.844088 9.841447 4.552079 2.142704 1.095967 2.745327 2.158848 3.322081 2.782195 2.681225 3.441656 5.840959 6.616408 6.623423 7.929983 7.929633 8.517941 1.759801 0.000000 6.027276 8.892456 4.530605 9.465882 3.898403 2.134161 2.735780 1.095755 3.313534 2.153606 2.783319 2.666348 3.493210 5.311363 6.224735 6.047457 7.580937 7.423216 8.109435 3.727660 2.514108 0.000000 4.870989 7.546284 4.075623 8.036281 2.652605 2.192355 3.478109 1.095611 3.961676 2.185661 3.491606 2.774582 2.850609 3.970436 4.888918 4.712076 6.197857 6.044852 6.695431 4.325600 3.740332 1.743387 0.000000 6.037734 8.029121 2.902770 7.890002 3.624375 2.836368 2.163218 3.352514 1.097125 2.810901 2.161387 4.267170 2.801740 4.451044 5.525182 4.665769 6.550312 5.841270 6.691067 2.502486 3.063913 3.994362 4.209957 0.000000 7.332540 9.575502 4.152682 9.619916 5.090155 3.503316 2.163227 3.937216 1.094524 3.480722 2.171810 4.688824 4.075713 6.085827 7.086349 6.404408 8.183654 7.597651 8.415008 2.493508 2.487573 4.127202 4.992455 1.758383 0.000000 6.940473 9.236608 5.244168 9.010047 4.101612 3.511817 3.938688 2.161379 3.480610 1.094401 2.172859 4.683002 4.187794 5.241186 6.499948 5.398133 7.649704 6.723075 7.750512 4.985594 4.117467 2.469406 2.494433 3.816724 4.316355 0.000000 5.778260 7.803420 3.865470 7.441626 2.777127 2.878140 3.391924 2.171969 2.820785 1.096119 2.157117 4.301179 2.934129 3.752683 5.086673 3.810197 6.159679 5.143729 6.188285 4.234451 4.024299 3.064689 2.527055 2.659549 3.816535 1.756399 0.000000 7.702469 10.223421 5.180615 10.243817 5.103336 3.412918 2.803779 2.813128 2.157602 2.158606 1.097581 4.550633 4.484033 6.351759 7.504647 6.676807 8.728688 8.017605 8.959190 3.791956 2.605493 2.617595 3.800386 3.061154 2.475615 2.469113 3.057243 0.000000 7.785793 9.868698 5.098459 9.402951 4.927921 4.002310 3.484156 3.482361 2.172702 2.170321 1.094688 5.443242 4.518942 5.909794 7.199319 5.878436 8.247896 7.114902 8.215195 4.322738 3.786978 3.788609 4.328802 2.480444 2.516100 2.523222 2.462837 1.761687 0.000000 5.124693 8.267607 4.060040 9.558606 4.218775 2.169124 2.756817 2.749870 4.159707 4.157507 4.488166 1.093333 3.417811 5.514383 5.942182 6.641284 7.331837 7.900931 8.212869 3.116405 2.449336 2.429349 3.100053 4.753648 4.807522 4.784626 4.775217 4.376985 5.580595 0.000000 3.553287 6.713304 3.491840 8.124753 3.082516 2.191236 3.492802 2.780826 4.738310 4.248019 5.033667 1.093470 2.716822 4.214742 4.456754 5.466707 5.834707 6.629948 6.797936 3.780342 3.693820 3.016519 2.579290 4.980732 5.614496 4.883978 4.521646 5.245327 6.049152 1.772125 0.000000 3.888565 6.933267 2.847986 8.435050 3.657724 2.188195 2.780126 3.488277 4.239482 4.747809 5.031566 1.092958 2.664844 4.682019 4.836787 5.919588 6.152847 7.032771 7.142525 2.575349 3.022800 3.676071 3.787140 4.490439 4.883720 5.612095 5.023648 5.238591 6.048086 1.772820 1.774219 0.000000 3.654521 5.864204 3.153739 6.106411 1.010013 2.613560 3.944106 2.419242 4.219784 2.860479 4.116707 3.410691 2.051002 2.084552 3.156367 2.814509 4.375243 4.122790 4.767640 4.503279 4.651725 3.446665 1.938284 3.952304 5.308970 3.430010 2.379747 4.838868 4.730434 4.213399 3.106710 4.064007 0.000000 4.860887 5.614616 3.953597 4.499980 2.634480 4.645214 5.410095 4.617473 4.997838 4.147668 4.997458 5.783983 3.537923 2.136493 3.382960 1.083027 3.860667 2.144746 3.392132 5.774623 6.362793 5.701431 4.472856 4.195612 5.910326 4.670364 3.084845 6.026499 5.059221 6.662703 5.687626 6.163711 2.773739 0.000000 5.617738 4.854105 5.564580 2.553274 4.588580 6.863111 7.621600 7.020097 7.250841 6.637235 7.417143 7.806199 5.516241 3.406785 3.871586 2.154461 3.387854 1.082657 2.135556 7.773275 8.641157 8.113100 6.765459 6.313368 8.063939 7.122063 5.569799 8.472832 7.386044 8.791226 7.589312 7.991957 4.899680 2.489640 0.000000 5.120032 2.458791 6.569458 0.968488 6.049877 8.340251 9.249811 8.900060 9.369221 9.047716 9.874338 8.738340 6.847022 4.641986 3.889637 4.343804 2.501151 3.183527 1.938583 9.096804 10.259368 9.940799 8.511179 8.481189 10.179243 9.680479 8.125239 10.859300 10.117293 9.820911 8.333486 8.602553 6.611915 5.292509 3.506319 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:1.4121,-2.0639,-.3433;4.3943,-1.0797,.2336;-.9605,-.5573,1.4855;4.6388,1.9259,.2871;-.593,.1709,-.6221;-2.8004,-.8132,-.0762;-3.7712,-.5882,1.1053;-3.3582,-.0779,-1.3171;-4.0385,.8983,1.3755;-3.6463,1.4103,-1.0702;-4.586,1.6012,.127;-2.6775,-2.3227,-.3776;-1.3867,-.3672,.341;.7475,.5783,-.3855;1.7743,-.3593,-.2231;1.0604,1.9363,-.3362;3.0867,.0686,.0125;2.3597,2.3657,-.1216;3.3837,1.4384,.0643;-3.3841,-1.0814,1.9995;-4.7147,-1.0829,.8478;-4.297,-.5785,-1.5795;-2.7021,-.2164,-2.1835;-3.107,1.3862,1.6884;-4.7418,.9997,2.208;-4.0831,1.8501,-1.9721;-2.7106,1.9488,-.8806;-5.5699,1.1808,-.1179;-4.7348,2.6677,.3243;-3.6615,-2.7243,-.6341;-2.0033,-2.5043,-1.2191;-2.2999,-2.8661,.4923;-.9991,.421,-1.5125;.2626,2.6575,-.4639;2.6016,3.4202,-.0817;5.2762,1.2082,.4158; 0.6645625 0.1695195 0.1474244 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= 1.44D-06 NBF= 910 NBsUse= 907 1.00D-06 EigRej= 7.83D-07 NBFU= 907 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= 1007 1007 1007 1007 1007 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.66905619817 -1669.72342354247 -0.054367344295 -1669.72322150913 0.000202033339 -1669.72381340860 -0.000591899474 -1669.72384298191 -0.000029573308 -1669.72384555087 -0.000002568959 -1669.72384576746 -0.000000216589 -1669.72384578517 -0.000000017718 -1669.72384579034 -0.000000005170 -1669.72384579032 0.000000000023 -1669.72384579034 -0.000000000019 -1669.72384579039 -0.000000000045 -1669.72384579 12 1.663969954728e+03 -7.425306752332e+03 2.345223585514e+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. PT14265.300S 2024-09-17T06:39:11.000 -101.57565 -101.56738 -19.17174 -19.10179 -14.35050 -10.28113 -10.26338 -10.25939 -10.25580 -10.23288 -10.19320 -10.18859 -10.18791 -10.16141 -10.15615 -10.15574 -10.15568 -10.15387 -10.15341 -9.49011 -9.48218 -7.25403 -7.24623 -7.24524 -7.24505 -7.23746 -7.23676 -1.08045 -1.04965 -0.95102 -0.91377 -0.86731 -0.85001 -0.83641 -0.77219 -0.75219 -0.74723 -0.73569 -0.67437 -0.65835 -0.63394 -0.60985 -0.60465 -0.58201 -0.57067 -0.56321 -0.53343 -0.51638 -0.48587 -0.46740 -0.46184 -0.45199 -0.44922 -0.44589 -0.44224 -0.43504 -0.42876 -0.41806 -0.41379 -0.41072 -0.39531 -0.37939 -0.37453 -0.37071 -0.36462 -0.36262 -0.35921 -0.34983 -0.34725 -0.33722 -0.33636 -0.32330 -0.31706 -0.29840 -0.29454 -0.28676 -0.27094 -0.26305 -0.24375 -0.03947 -0.02907 -0.02565 0.00192 0.00560 0.00933 0.01559 0.02034 0.02367 0.03012 0.03485 0.04031 0.04507 0.04673 0.04896 0.05559 0.06245 0.06434 0.07133 0.07220 0.07620 0.08038 0.08360 0.09053 0.09159 0.09324 0.09722 0.10177 0.10608 0.10867 0.11018 0.11449 0.12016 0.12250 0.12556 0.12830 0.13467 0.13782 0.13847 0.14282 0.14640 0.14877 0.15427 0.15907 0.16478 0.16674 0.16907 0.17226 0.17407 0.17683 0.17921 0.18233 0.18531 0.18746 0.19043 0.19375 0.19508 0.19675 0.19738 0.20049 0.20330 0.20488 0.20728 0.21307 0.21360 0.22056 0.22579 0.22753 0.22951 0.23420 0.23636 0.23885 0.23963 0.24321 0.24496 0.24671 0.25385 0.25598 0.25679 0.26139 0.26253 0.26630 0.26820 0.27127 0.27750 0.27872 0.28139 0.28420 0.28729 0.29113 0.29409 0.29633 0.30523 0.30848 0.31127 0.31465 0.31522 0.31710 0.32078 0.32629 0.33624 0.33872 0.34046 0.34522 0.35045 0.35345 0.35700 0.36028 0.36847 0.37233 0.37888 0.38348 0.38453 0.38935 0.39300 0.39800 0.40046 0.40402 0.40569 0.41156 0.41532 0.41673 0.41881 0.42168 0.42551 0.43261 0.43615 0.44487 0.44813 0.45144 0.45734 0.46271 0.46369 0.47252 0.47392 0.48055 0.48811 0.49071 0.50011 0.50309 0.50918 0.51268 0.51500 0.51792 0.52610 0.53110 0.53639 0.53916 0.54168 0.54830 0.55049 0.55611 0.56168 0.56444 0.56705 0.56860 0.57119 0.57642 0.57867 0.57937 0.58857 0.58970 0.59428 0.59783 0.60293 0.60761 0.61463 0.62136 0.62262 0.62772 0.62958 0.63168 0.63385 0.64069 0.64346 0.64920 0.65389 0.65492 0.65954 0.66741 0.67147 0.68173 0.68340 0.68596 0.69740 0.69835 0.70380 0.70665 0.71180 0.71337 0.72114 0.72595 0.73319 0.73963 0.74581 0.74752 0.75180 0.75353 0.75803 0.76176 0.77112 0.77765 0.78077 0.78869 0.79430 0.80602 0.81736 0.82337 0.82900 0.83500 0.83940 0.84448 0.86763 0.87073 0.87875 0.88056 0.88258 0.88731 0.89031 0.90244 0.90820 0.91158 0.92111 0.92680 0.93221 0.93909 0.94560 0.95003 0.96102 0.97155 0.97267 0.97749 0.98739 0.99511 1.00170 1.01046 1.01502 1.01992 1.03359 1.04227 1.04705 1.05418 1.06209 1.06307 1.07404 1.07849 1.08277 1.08907 1.09569 1.10149 1.10277 1.11369 1.11678 1.12034 1.12482 1.13131 1.13438 1.14058 1.14234 1.14978 1.15504 1.15869 1.16679 1.17267 1.17567 1.17907 1.18103 1.18835 1.19374 1.20054 1.20275 1.21228 1.21693 1.21869 1.22563 1.22688 1.24034 1.24454 1.24921 1.25520 1.26321 1.26793 1.27433 1.28025 1.28443 1.28935 1.29425 1.29813 1.30034 1.30943 1.31459 1.31892 1.32374 1.32767 1.33522 1.34024 1.34226 1.34403 1.34912 1.35921 1.36154 1.36438 1.36752 1.37557 1.38152 1.39200 1.40051 1.40893 1.41212 1.41529 1.41870 1.42255 1.42885 1.43852 1.44144 1.44761 1.45054 1.45808 1.46322 1.47183 1.47769 1.48038 1.48438 1.49482 1.49794 1.50843 1.51020 1.52083 1.52678 1.53471 1.53921 1.54454 1.54738 1.55339 1.55623 1.56072 1.56551 1.57044 1.57833 1.58383 1.58615 1.59101 1.59658 1.60756 1.61502 1.61672 1.62744 1.63895 1.64989 1.65398 1.65488 1.66537 1.67113 1.68215 1.68576 1.70129 1.71000 1.72631 1.73868 1.75300 1.75884 1.76704 1.77349 1.77547 1.79059 1.80648 1.81560 1.81996 1.82917 1.84149 1.84967 1.86226 1.86663 1.88865 1.90233 1.91158 1.92091 1.93921 1.94417 1.95412 1.96666 1.96956 1.97903 1.98377 1.99858 2.00034 2.00428 2.01304 2.03058 2.04700 2.04942 2.05669 2.06313 2.06763 2.07257 2.08381 2.08684 2.10587 2.11205 2.12416 2.13447 2.14491 2.15201 2.16149 2.16811 2.17244 2.17768 2.18432 2.18942 2.19926 2.21968 2.22398 2.23615 2.24197 2.24852 2.25682 2.26699 2.28228 2.28527 2.29373 2.30193 2.32060 2.32571 2.33014 2.34795 2.35552 2.36316 2.37132 2.37872 2.38315 2.39651 2.41332 2.42859 2.43613 2.45593 2.47135 2.50609 2.51547 2.52069 2.52955 2.54912 2.56433 2.57819 2.59147 2.61326 2.62002 2.63334 2.65117 2.66764 2.69547 2.70771 2.71897 2.73920 2.76250 2.77306 2.77973 2.78955 2.79824 2.80696 2.81408 2.81725 2.82685 2.84501 2.85434 2.85814 2.86189 2.87296 2.87398 2.88457 2.89625 2.90015 2.91369 2.91748 2.92780 2.93558 2.93822 2.94802 2.95946 2.96907 2.97931 2.98643 2.99169 3.01039 3.02812 3.03124 3.05038 3.05682 3.05933 3.07361 3.08616 3.09409 3.10784 3.11250 3.11594 3.13173 3.14152 3.14647 3.16124 3.16782 3.17894 3.18231 3.18828 3.19905 3.21153 3.22108 3.23044 3.23840 3.24245 3.24807 3.26071 3.27381 3.27714 3.29075 3.29533 3.29888 3.30473 3.30816 3.31840 3.32187 3.34087 3.34255 3.35893 3.36685 3.37208 3.37946 3.39514 3.40655 3.41896 3.42289 3.42976 3.43875 3.44035 3.45036 3.46158 3.46876 3.48089 3.48906 3.50864 3.51524 3.52108 3.53519 3.54596 3.54906 3.56208 3.58395 3.59314 3.59726 3.60022 3.61495 3.62376 3.65647 3.67833 3.68087 3.69516 3.71778 3.72021 3.73296 3.73835 3.76116 3.77319 3.79129 3.80551 3.81052 3.81715 3.83386 3.85104 3.86009 3.86586 3.87513 3.89817 3.91436 3.93036 3.93111 3.94533 3.95704 3.96676 3.97551 3.99656 4.01559 4.02511 4.03426 4.04775 4.04929 4.06529 4.07056 4.08705 4.09860 4.12373 4.12950 4.13388 4.15092 4.16936 4.19836 4.20482 4.21189 4.23796 4.25639 4.27607 4.29096 4.31152 4.31317 4.32940 4.34246 4.35209 4.36071 4.36584 4.36858 4.37618 4.38396 4.39331 4.39684 4.41105 4.41964 4.42342 4.44163 4.45674 4.45991 4.46965 4.48549 4.50232 4.51485 4.53383 4.54254 4.54661 4.55658 4.56365 4.59487 4.60678 4.62460 4.63099 4.63686 4.64750 4.65684 4.67641 4.68049 4.68946 4.70986 4.71524 4.73058 4.74171 4.75903 4.77431 4.79022 4.79331 4.79928 4.81042 4.81966 4.82804 4.83365 4.85853 4.87694 4.90005 4.90675 4.92534 4.94846 4.98392 5.01098 5.02670 5.07522 5.09051 5.11665 5.14034 5.17373 5.18105 5.19095 5.20487 5.21252 5.22186 5.23054 5.24404 5.25966 5.28208 5.29080 5.29956 5.35300 5.37733 5.39997 5.47344 5.48059 5.50266 5.50802 5.55477 5.56547 5.56658 5.57769 5.58637 5.59836 5.60531 5.63861 5.64655 5.65898 5.68139 5.72216 5.76874 5.82590 5.82954 5.85788 5.86097 5.87953 5.89457 5.90157 5.91676 5.94251 5.94337 5.95810 6.00020 6.05455 6.25245 6.30418 6.37547 6.39633 6.56120 6.71711 6.74697 6.98240 7.06993 7.09622 7.11269 7.14479 7.17398 7.18669 7.20787 7.22189 7.26969 7.28135 7.29625 7.30255 7.31173 7.33206 7.34331 7.35471 7.37405 7.37690 7.39126 7.39610 7.41154 7.44011 7.46373 7.46673 7.48605 7.51295 7.53861 7.56325 7.58789 7.60145 7.61957 7.63964 7.65777 7.66604 7.70116 7.75140 7.77924 7.78202 7.80928 7.83993 7.84350 7.84762 7.85005 7.90203 7.90770 7.91456 7.96693 7.98115 8.05034 8.06732 8.08672 8.09170 8.12759 8.17161 8.24145 8.24761 8.28149 8.29975 8.31390 8.39797 8.41509 8.47091 8.47727 8.49317 8.60341 8.61526 8.70125 8.81261 8.84416 8.99295 9.35079 10.00745 10.20706 10.42596 10.71956 10.87963 11.21098 11.39222 14.37474 14.46896 14.47123 14.49193 14.50755 14.68605 14.84684 14.88861 15.08800 15.11051 23.92985 24.26728 24.39127 24.46713 24.48755 24.53680 24.54148 24.55130 24.87798 24.94403 25.13701 25.32978 25.35102 25.75724 25.96167 26.31515 27.00363 27.15881 28.18776 28.76620 36.18779 50.18831 50.47040 216.02134 216.24265 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 -0.281181 -0.295585 -0.875140 -0.735880 -0.628310 -0.218886 -0.072289 -0.228002 -0.204616 -0.213548 -0.457863 -0.311269 0.551230 -0.044187 0.381336 0.339540 1.062014 -0.308391 -0.407817 0.142215 0.143449 0.141419 0.154897 0.166780 0.127882 0.126740 0.181683 0.164409 0.134078 0.172294 0.164008 0.175072 0.294121 0.168159 0.165280 0.326359 -0.00000 -2.0843 2.9561 -5.3097 6.4246 -112.1440 -125.3161 -132.9074 0.3322 7.0934 0.3572 11.3118 -1.8602 -9.4516 0.3322 7.0934 0.3572 45.5658 4.1707 -15.2997 -4.4959 -19.1478 2.1198 6.5424 0.1088 -3.8317 -2.9235 -6820.6577 -1633.4672 -598.9134 -31.7246 91.5795 -18.1730 -6.4013 28.3137 3.8244 -1583.3093 -1335.7005 -396.2758 2.2175 2.0037 -12.5757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Fenhexamid CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.7238458 RMSD=2.896e-09 Dipole=0.6010989,-0.6730502,2.3610796 Quadrupole=7.3199576,-3.4669643,-3.8529932,-4.6613881,4.6750147,2.2685978 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.317305155 -1.824795161 -1.1570121452 0 -4.2530243197 -0.5700290836 -1.113333642 0 1.1824928356 0.4095034107 -1.2083983289 0 -4.5519473053 1.6224917989 0.9359605505 0 0.608344013 -0.52701435 0.7665969233 0 2.8759141443 -0.9574326092 -0.1344778581 0 3.946467434 -0.0193969176 -0.7369947522 0 3.3025136637 -1.3290672421 1.304798071 0 4.2075476577 1.2159819852 0.1346811427 0 3.5820778103 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