Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF3 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523542/Gau-90348.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523542/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF3/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization hexaconazole CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7422 1.7236 1.4033 0.9706 1.3374 1.4412 1.3371 1.3132 1.3105 1.3444 1.5345 1.5444 1.5376 1.5247 1.0918 1.0942 1.0917 1.0856 1.5268 1.0932 1.0924 1.3956 1.3943 1.5232 1.0928 1.0945 1.3873 1.3829 1.0794 1.0914 1.0904 1.0901 1.3817 1.0806 1.3822 1.0808 1.0791 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.5049 120.2607 109.3588 130.1387 102.9602 102.8224 106.252 108.1029 110.3372 109.2436 111.5831 111.1451 113.9659 109.6775 107.1138 109.2531 110.0068 106.5495 111.4858 109.1085 107.7853 108.1495 112.5093 107.694 113.1112 109.272 109.789 108.6434 109.3939 106.4044 125.8866 118.4136 115.6934 114.2184 108.3504 109.5588 108.9089 109.6288 105.8288 122.8145 114.6233 122.5617 123.0994 118.4892 118.4051 111.1095 112.2428 111.1473 107.4899 107.5464 107.0687 119.411 120.0849 120.504 119.1159 120.3025 120.5816 110.3109 123.0326 126.6563 119.5424 120.3484 120.1087 114.5403 121.9102 123.5493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -161.6736 -44.5135 77.2164 175.5074 0.6029 -58.3971 60.9863 177.6617 115.31 -125.3066 -8.6312 -0.913 178.9486 -175.1538 4.7078 -0.1169 179.7344 0.7793 -179.0761 -0.4106 179.7408 -60.9458 176.2209 60.9668 -177.3421 59.8247 -55.4294 59.3606 -63.4726 -178.7267 72.2515 -47.6995 -166.52 -172.5357 67.5134 -51.3071 -48.9788 -168.9298 72.2497 -175.9455 5.0163 66.1761 -112.8621 -56.034 124.9278 -179.055 -57.8956 58.4486 -55.9904 65.1691 -178.4868 60.6423 -178.1983 -61.8541 -65.3906 173.0371 58.0245 173.0953 51.523 -63.4896 57.3256 -64.2466 -179.2592 -0.427 179.8361 178.6342 -1.1026 -179.9616 0.9613 0.9031 -178.174 -55.3236 65.0701 -175.0483 65.9403 -173.6659 -53.7844 -178.701 -58.3072 61.5743 -179.2429 0.6668 0.5138 -179.5764 -0.1117 179.9184 178.9661 -1.0038 -179.898 0.3453 0.1926 -179.5641 179.7061 -0.5392 -0.3241 179.4306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1892.6574244073 37 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= 558 RedAO= T EigKep= 1.73D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.40D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00318 0.00403 0.00425 0.00463 0.00711 0.00968 0.01489 0.01563 0.01992 0.02184 0.02254 0.02280 0.02291 0.02314 0.02323 0.02330 0.02525 0.02604 0.02627 0.03407 0.03437 0.03531 0.03779 0.04684 0.04844 0.04872 0.04940 0.05199 0.05475 0.05578 0.05586 0.06034 0.07360 0.08162 0.08475 0.08577 0.08658 0.09489 0.12164 0.12358 0.12435 0.13173 0.15714 0.15899 0.15999 0.16000 0.16003 0.16004 0.16009 0.16035 0.16991 0.17887 0.19368 0.20411 0.21930 0.22148 0.22367 0.22478 0.23777 0.24250 0.24712 0.24988 0.25401 0.26494 0.27387 0.28647 0.29486 0.29746 0.29934 0.30161 0.32213 0.32298 0.34321 0.34361 0.34456 0.34510 0.34556 0.34607 0.34668 0.34764 0.34804 0.34951 0.35433 0.35777 0.35907 0.35936 0.36117 0.36177 0.36693 0.40860 0.43420 0.44035 0.44709 0.46503 0.48076 0.48636 0.49480 0.50607 0.53400 0.53661 0.57280 0.60992 0.64260 0.68356 -2.64284819e-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 R38 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 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 3.35327 3.31553 2.69461 1.83869 2.57090 2.74913 2.54851 2.50429 2.49974 2.56559 2.91127 2.93271 2.92335 2.89624 2.06430 2.06697 2.06214 2.05204 2.90215 2.06922 2.06779 2.65063 2.64679 2.89716 2.07018 2.07360 2.63253 2.62545 2.04217 2.06873 2.06627 2.06635 2.62250 2.04269 2.62345 2.04477 2.03911 2.03922 1.88898 2.10019 1.90617 2.26933 1.79315 1.79633 1.84508 1.87662 1.92591 1.90988 1.95748 1.94461 1.98351 1.91240 1.85600 1.91237 1.92082 1.87513 1.94829 1.89855 1.87725 1.87934 1.95549 1.90405 1.97822 1.90174 1.90312 1.90058 1.91555 1.86095 2.19405 2.06752 2.02150 1.99447 1.89078 1.90830 1.90087 1.91273 1.85113 2.14472 1.99830 2.14015 2.14733 2.05644 2.07932 1.93492 1.95461 1.93857 1.87779 1.88164 1.87310 2.07808 2.09940 2.10570 2.07482 2.10679 2.10157 1.92741 2.14224 2.21353 2.08194 2.09686 2.10438 2.00154 2.12533 2.15630 -2.79271 -0.75382 1.37029 3.03658 0.01359 -1.05010 1.02118 3.08125 1.94507 -2.26683 -0.20677 -0.01914 3.12041 -3.02698 0.11257 -0.00409 3.13205 0.01546 -3.12399 -0.00695 3.14021 -1.07480 3.06266 1.04108 -3.09109 1.04637 -0.97520 1.02486 -1.12086 3.14075 1.24353 -0.83917 -2.93292 -3.04361 1.15687 -0.93688 -0.86886 -2.95156 1.23787 -3.08304 0.07494 1.14808 -1.97712 -0.99970 2.15829 3.12741 -1.03669 0.98814 -1.01003 1.10905 3.13388 1.04817 -3.11593 -1.09110 -1.14932 3.01152 1.00155 3.01414 0.89179 -1.11817 0.98305 -1.13930 3.13392 -0.00425 -3.14003 3.12133 -0.01445 3.13864 0.01177 0.01183 -3.11503 -0.97044 1.12706 -3.06209 1.14635 -3.03934 -0.94531 -3.11891 -1.02142 1.07261 -3.12976 0.01117 0.00648 -3.13579 -0.00125 3.14113 3.12543 -0.01538 -3.13985 0.00503 0.00241 -3.13589 3.13736 -0.00755 -0.00502 3.13326 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 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0.00024 0.00022 0.00023 0.00022 0.00020 0.00022 0.00021 0.00020 -0.00001 -0.00006 0.00002 -0.00003 0.00004 0.00004 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00007 0.00007 0.00007 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 3.35322 3.31553 2.69452 1.83869 2.57089 2.74918 2.54853 2.50429 2.49971 2.56558 2.91129 2.93268 2.92342 2.89624 2.06429 2.06697 2.06213 2.05203 2.90215 2.06922 2.06779 2.65064 2.64679 2.89717 2.07017 2.07360 2.63253 2.62545 2.04216 2.06873 2.06627 2.06635 2.62249 2.04269 2.62345 2.04476 2.03911 2.03922 1.88893 2.10022 1.90615 2.26930 1.79317 1.79634 1.84507 1.87662 1.92595 1.90986 1.95748 1.94459 1.98349 1.91239 1.85601 1.91240 1.92081 1.87515 1.94824 1.89852 1.87724 1.87938 1.95544 1.90413 1.97821 1.90176 1.90310 1.90056 1.91556 1.86096 2.19405 2.06751 2.02151 1.99446 1.89077 1.90829 1.90089 1.91272 1.85116 2.14474 1.99831 2.14013 2.14734 2.05643 2.07933 1.93492 1.95459 1.93856 1.87780 1.88165 1.87311 2.07810 2.09939 2.10569 2.07481 2.10680 2.10157 1.92741 2.14221 2.21356 2.08194 2.09686 2.10438 2.00153 2.12533 2.15631 -2.79247 -0.75360 1.37050 3.03649 0.01359 -1.04994 1.02135 3.08150 1.94512 -2.26678 -0.20663 -0.01907 3.12044 -3.02681 0.11270 -0.00416 3.13207 0.01535 -3.12405 -0.00683 3.14022 -1.07478 3.06267 1.04107 -3.09105 1.04640 -0.97520 1.02494 -1.12080 3.14079 1.24343 -0.83924 -2.93309 -3.04373 1.15679 -0.93707 -0.86901 -2.95167 1.23766 -3.08299 0.07498 1.14811 -1.97711 -0.99963 2.15833 3.12774 -1.03638 0.98847 -1.00972 1.10935 3.13420 1.04852 -3.11559 -1.09074 -1.14907 3.01176 1.00178 3.01437 0.89201 -1.11797 0.98327 -1.13908 3.13412 -0.00426 -3.14009 3.12135 -0.01448 3.13867 0.01181 0.01185 -3.11502 -0.97040 1.12710 -3.06205 1.14638 -3.03931 -0.94528 -3.11884 -1.02135 1.07268 -3.12977 0.01116 0.00650 -3.13575 -0.00124 3.14116 3.12544 -0.01535 -3.13985 0.00502 0.00240 -3.13591 3.13734 -0.00756 -0.00505 3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.001569 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.298026e-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 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7745 1.7545 1.4259 0.973 1.3605 1.4548 1.3486 1.3252 1.3228 1.3577 1.5406 1.5519 1.547 1.5326 1.0924 1.0938 1.0912 1.0859 1.5358 1.095 1.0942 1.4027 1.4006 1.5331 1.0955 1.0973 1.3931 1.3893 1.0807 1.0947 1.0934 1.0935 1.3878 1.0809 1.3883 1.082 1.079 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2306 120.332 109.2153 130.023 102.7401 102.9218 105.7152 107.5225 110.3463 109.4278 112.1552 111.418 113.6469 109.5724 106.3412 109.5706 110.0549 107.437 111.6286 108.779 107.5584 107.6781 112.0414 109.0939 113.3437 108.9614 109.0406 108.8952 109.7531 106.6246 125.7101 118.4601 115.8237 114.2747 108.3336 109.3377 108.9121 109.5911 106.0621 122.8833 114.4942 122.6218 123.0329 117.8254 119.1365 110.8629 111.9908 111.072 107.5893 107.81 107.3204 119.0654 120.2866 120.6479 118.8786 120.7102 120.4113 110.4324 122.7413 126.8261 119.2865 120.1412 120.572 114.6799 121.7726 123.5467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -160.0104 -43.1906 78.5116 173.9833 0.7785 -60.1665 58.5095 176.5426 111.4441 -129.8799 -11.8468 -1.0968 178.7863 -173.4331 6.45 -0.2342 179.4531 0.8858 -178.9914 -0.3981 179.9208 -61.5817 175.4773 59.6496 -177.1062 59.9528 -55.8749 58.7204 -64.2206 179.9517 71.2492 -48.0808 -168.0438 -174.3861 66.2839 -53.6791 -49.7822 -169.1121 70.9248 -176.6455 4.2939 65.7799 -113.2807 -57.2787 123.6607 179.1875 -59.3982 56.6163 -57.8705 63.5439 179.5583 60.0559 -178.5298 -62.5153 -65.8509 172.5476 57.3849 172.6976 51.0961 -64.0667 56.3246 -65.2769 179.5604 -0.2434 -179.9105 178.8391 -0.828 179.8307 0.6744 0.6781 -178.4782 -55.6019 64.5757 -175.445 65.6808 -174.1416 -54.1623 -178.7006 -58.523 61.4562 -179.3218 0.6399 0.371 -179.6673 -0.0717 179.9733 179.074 -0.881 -179.9002 0.288 0.1383 -179.6735 179.7574 -0.4324 -0.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0467182412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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0.000000 6.774766 9.500316 4.478567 6.932453 7.184898 9.038666 4.695477 3.510451 5.671866 2.812995 5.687333 2.178138 6.543437 6.139713 1.094726 7.625241 7.272919 8.134059 7.940819 8.467999 4.131669 3.100334 5.385344 6.030908 3.775806 2.592512 2.537083 3.078617 5.374740 5.809143 0.000000 5.852969 9.518063 4.544917 6.345417 6.886133 8.519239 4.319016 2.915488 4.936669 2.897270 5.445974 2.191220 6.067494 6.271228 1.093422 7.281690 7.451547 7.450873 7.890912 8.156833 3.173601 2.303862 4.614304 5.030196 3.900701 3.219841 3.077579 2.518017 5.407846 6.168421 1.765628 0.000000 6.915450 10.067571 5.784169 7.868575 8.365102 9.996886 5.621178 4.166581 6.486230 3.519994 6.487826 2.179812 7.033628 7.136990 1.093467 8.073565 8.161527 8.946504 8.581950 9.619976 4.360025 3.854551 6.280138 6.564210 4.315752 3.785278 2.466037 2.522910 6.716601 7.026748 1.768150 1.761576 0.000000 2.759401 2.860750 5.865028 5.209675 6.007060 5.493833 4.775121 5.285693 5.202093 5.592358 3.425201 6.571235 2.151270 3.846113 7.895578 1.080945 3.392948 4.863489 2.150287 6.105444 4.869224 6.303524 6.276324 4.891516 4.782599 6.239740 6.909438 6.243505 6.065409 4.926647 8.378447 7.900489 8.648228 0.000000 5.622577 2.876923 4.676840 5.439216 5.238804 5.680985 4.686805 5.628272 5.718974 5.361313 3.427587 6.718957 3.852760 2.153260 7.884700 3.392316 1.082044 5.682565 2.149167 5.376109 6.050688 6.518203 6.537563 6.229874 4.608396 5.218285 6.751469 7.082131 4.674451 2.468173 7.803751 8.180019 8.795756 4.288778 0.000000 3.287540 6.336692 4.857076 2.134761 3.235707 2.150643 3.928135 4.991625 2.877418 6.257719 3.778954 7.432276 3.496548 4.686677 8.084867 4.208474 5.255260 1.079050 5.034434 3.154357 4.774476 5.395333 3.667058 2.560519 6.179831 6.681892 8.261702 7.289137 4.544387 5.283911 8.416856 7.558546 9.029935 4.490273 6.150088 0.000000 6.555207 7.120966 4.678757 3.138192 2.103962 2.151029 4.969836 6.483308 4.472276 7.358055 4.942896 8.829780 5.637371 4.784784 9.292466 6.121712 5.336971 3.138769 5.974626 1.079110 6.968788 6.705608 4.779657 5.198435 7.366177 7.136724 9.468627 9.195659 3.757617 4.639906 9.118321 8.953898 10.381219 6.879862 5.602099 4.167553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996324 0.2319051 0.1688562 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1872.3663910871 37 37 37 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 -0.0460503366 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1876.8879521845 37 37 37 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 -0.0466099292 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1874.2944159887 37 37 37 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 -0.0461232941 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1873.3114258934 37 37 37 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 -0.0460949450 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1881.2111646459 37 37 37 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 -0.0467937410 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1876.2558554163 37 37 37 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 -0.0463722624 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1876.4046040074 37 37 37 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 -0.0463862014 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1876.9463629607 37 37 37 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 -0.0464338777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1877.1557939513 37 37 37 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 -0.0464514311 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1877.3670045241 37 37 37 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 -0.0464769163 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1877.3768873783 37 37 37 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 -0.0464816410 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1877.3384305662 37 37 37 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 -0.0464787829 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.97D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32246975455 -1703.51247961869 -0.190009864143 -1703.85960298118 -0.347123362488 -1703.88016544221 -0.020562461026 -1703.89843340449 -0.018267962286 -1703.89931209616 -0.000878691664 -1703.89943536966 -0.000123273500 -1703.89944830387 -0.000012934217 -1703.89944915960 -0.000000855725 -1703.89944928597 -0.000000126367 -1703.89944929063 -0.000000004662 -1703.89944929268 -0.000000002053 -1703.89944929287 -0.000000000185 -1703.89944929274 0.000000000128 -1703.89944929274 -0.000000000005 -1703.89944929273 0.000000000019 -1703.89944929 16 1.698969155397e+03 -7.795174279253e+03 2.499694968397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 7.54829133e-01 -9.52955366e-02 3.09770570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 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 0.003987283 -0.003566675 -0.013328414 -0.009892108 0.010636391 -0.000141343 0.004353106 -0.003339079 0.011961481 0.008866739 0.000808094 -0.008213827 0.008299949 -0.002306863 0.017559011 -0.015257236 -0.001489397 -0.003098151 0.000923190 0.002691641 -0.009529766 0.003072725 -0.001743691 -0.002884554 0.006910948 -0.003006442 -0.005099562 -0.001022610 0.002270273 0.001837010 -0.000158261 0.000125195 0.001643736 0.000824905 0.002808140 -0.000733219 -0.001804035 0.001489921 0.003982693 0.000874627 -0.000822784 0.004900457 0.003050795 -0.001881311 -0.000124112 -0.001810945 0.002143964 -0.004432919 -0.000863396 0.001002434 0.005399583 0.000233777 0.002993820 -0.017244675 0.004358589 -0.004664822 -0.000084934 -0.011516011 -0.003884391 0.012987017 -0.000648246 0.000399717 -0.000369736 -0.000813469 -0.000582931 0.001158609 0.000203410 0.000269033 0.001786680 -0.000557400 0.001155993 0.000026397 -0.001300768 0.000587374 -0.000137276 -0.000678026 -0.001216269 0.001192968 0.000556356 0.001680442 0.000929392 -0.000392038 0.000267848 -0.001985818 -0.001579765 -0.001222896 0.000604724 0.000850101 -0.001174397 0.000199334 -0.000097443 -0.000544448 0.002319066 -0.000575477 -0.001708536 -0.001076903 0.002086276 0.000913811 -0.000758176 -0.000202609 0.000189662 -0.000416382 -0.000656012 0.000758311 0.000653594 0.000558732 0.000156320 -0.000031775 -0.000185653 -0.000193451 0.000549790 0.017559011 0.004665599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90253894635 -1703.90253967704 -0.000000730695 -1703.90253966603 0.000000011018 -1703.90253968902 -0.000000022995 -1703.90253968977 -0.000000000752 -1703.90253968989 -0.000000000119 -1703.90253969007 -0.000000000177 -1703.90253968992 0.000000000150 -1703.90253968985 0.000000000067 -1703.90253969 9 1.698388672665e+03 -7.764074951765e+03 2.484491787627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT120378.800S Mon Jul 12 16:41:37 2021 7.48072761e-01 -1.07832378e-01 3.14099544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9025397 2.694E-9 6.646E-6 -4.983632,-1.0682402,6.0518722,-2.0735729,-3.758839,2.4480488 C01 [X(C14H17Cl2N3O1)] 0.7543265 -0.0537667 -0.3130494 -0.000006207 -0.000001371 0.000006214 -0.000001828 0.000003134 -0.000001588 -0.000005245 0.000005787 -0.000024437 -0.000007553 -0.000002532 0.000016126 -0.000009506 0.000002747 -0.000005114 0.000020745 0.000016840 0.000001724 -0.000001665 -0.000015214 0.000025402 0.000009258 -0.000004783 -0.000008705 0.000017867 0.000009139 -0.000003059 -0.000000953 0.000000655 0.000003434 -0.000008214 0.000007636 -0.000002437 -0.000000432 0.000004375 -0.000005378 0.000006952 -0.000002734 -0.000004422 -0.000003548 0.000001199 -0.000001096 0.000003034 -0.000005072 -0.000000451 -0.000004126 0.000003040 0.000000416 -0.000001846 0.000002209 0.000000697 -0.000016391 -0.000014285 0.000010803 0.000009601 -0.000008835 -0.000002779 0.000004470 -0.000003416 -0.000004821 0.000001473 -0.000003087 0.000004541 -0.000000973 -0.000000396 0.000003417 -0.000007926 -0.000001554 0.000002369 -0.000002696 0.000007455 0.000003351 0.000001924 -0.000000288 -0.000000870 0.000001251 0.000000386 -0.000001832 -0.000000196 -0.000002848 -0.000001110 -0.000001117 -0.000002314 0.000000415 0.000004036 -0.000001862 -0.000005699 0.000000842 0.000002854 -0.000001531 -0.000000424 0.000000618 -0.000001993 -0.000001031 0.000000867 -0.000000798 -0.000002608 -0.000000572 -0.000000504 -0.000000566 -0.000000373 -0.000000016 0.000001108 0.000002296 -0.000002427 0.000002438 -0.000001527 -0.000001399 0.000000054 0.000001827 0.000003557 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF3 gas EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7745 1.7545 1.4259 0.973 1.3605 1.4548 1.3486 1.3252 1.3228 1.3577 1.5406 1.5519 1.547 1.5326 1.0924 1.0938 1.0912 1.0859 1.5358 1.095 1.0942 1.4027 1.4006 1.5331 1.0955 1.0973 1.3931 1.3893 1.0807 1.0947 1.0934 1.0935 1.3878 1.0809 1.3883 1.082 1.079 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2306 120.332 109.2153 130.023 102.7401 102.9218 105.7152 107.5225 110.3463 109.4278 112.1552 111.418 113.6469 109.5724 106.3412 109.5706 110.0549 107.437 111.6286 108.779 107.5584 107.6781 112.0414 109.0939 113.3437 108.9614 109.0406 108.8952 109.7531 106.6246 125.7101 118.4601 115.8237 114.2747 108.3336 109.3377 108.9121 109.5911 106.0621 122.8833 114.4942 122.6218 123.0329 117.8254 119.1365 110.8629 111.9908 111.072 107.5893 107.81 107.3204 119.0654 120.2866 120.6479 118.8786 120.7102 120.4113 110.4324 122.7413 126.8261 119.2865 120.1412 120.572 114.6799 121.7726 123.5467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -160.0104 -43.1906 78.5116 173.9833 0.7785 -60.1665 58.5095 176.5426 111.4441 -129.8799 -11.8468 -1.0968 178.7863 -173.4331 6.45 -0.2342 179.4531 0.8858 -178.9914 -0.3981 179.9208 -61.5817 175.4773 59.6496 -177.1062 59.9528 -55.8749 58.7204 -64.2206 179.9517 71.2492 -48.0808 -168.0438 -174.3861 66.2839 -53.6791 -49.7822 -169.1121 70.9248 -176.6455 4.2939 65.7799 -113.2807 -57.2787 123.6607 179.1875 -59.3982 56.6163 -57.8705 63.5439 179.5583 60.0559 -178.5298 -62.5153 -65.8509 172.5476 57.3849 172.6976 51.0961 -64.0667 56.3246 -65.2769 179.5604 -0.2434 -179.9105 178.8391 -0.828 179.8307 0.6744 0.6781 -178.4782 -55.6019 64.5757 -175.445 65.6808 -174.1416 -54.1623 -178.7006 -58.523 61.4562 -179.3218 0.6399 0.371 -179.6673 -0.0717 179.9733 179.074 -0.881 -179.9002 0.288 0.1383 -179.6735 179.7574 -0.4324 -0.2875 179.5227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00205 0.00294 0.00325 0.00363 0.00540 0.00876 0.00985 0.01283 0.01715 0.01766 0.01816 0.02127 0.02328 0.02395 0.02522 0.02661 0.02988 0.03408 0.03674 0.03768 0.03825 0.03864 0.03932 0.04033 0.04183 0.04367 0.04576 0.04639 0.05141 0.05709 0.05880 0.07127 0.07233 0.07285 0.07579 0.07674 0.08081 0.08202 0.10233 0.10887 0.11117 0.11358 0.11625 0.11774 0.12070 0.12271 0.12602 0.13381 0.14055 0.14839 0.15904 0.16074 0.17233 0.18095 0.18223 0.19292 0.19711 0.20290 0.20471 0.21323 0.22132 0.22297 0.22505 0.24014 0.24204 0.25506 0.26055 0.26470 0.26795 0.28095 0.29259 0.30192 0.30691 0.32064 0.32335 0.32607 0.32948 0.33033 0.33170 0.33490 0.33859 0.33976 0.34042 0.34144 0.35148 0.35310 0.36152 0.36460 0.36707 0.36869 0.37099 0.37732 0.39659 0.40079 0.41578 0.43531 0.45862 0.46487 0.47715 0.48607 0.50526 0.51476 0.59873 0.62902 Angle between quadratic step and forces= 78.95 degrees. 1 2 0.00060934 0.00000029 0.00000018 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 R38 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 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 3.35327 3.31553 2.69461 1.83869 2.57090 2.74913 2.54851 2.50429 2.49974 2.56559 2.91127 2.93271 2.92335 2.89624 2.06430 2.06697 2.06214 2.05204 2.90215 2.06922 2.06779 2.65063 2.64679 2.89716 2.07018 2.07360 2.63253 2.62545 2.04217 2.06873 2.06627 2.06635 2.62250 2.04269 2.62345 2.04477 2.03911 2.03922 1.88898 2.10019 1.90617 2.26933 1.79315 1.79633 1.84508 1.87662 1.92591 1.90988 1.95748 1.94461 1.98351 1.91240 1.85600 1.91237 1.92082 1.87513 1.94829 1.89855 1.87725 1.87934 1.95549 1.90405 1.97822 1.90174 1.90312 1.90058 1.91555 1.86095 2.19405 2.06752 2.02150 1.99447 1.89078 1.90830 1.90087 1.91273 1.85113 2.14472 1.99830 2.14015 2.14733 2.05644 2.07932 1.93492 1.95461 1.93857 1.87779 1.88164 1.87310 2.07808 2.09940 2.10570 2.07482 2.10679 2.10157 1.92741 2.14224 2.21353 2.08194 2.09686 2.10438 2.00154 2.12533 2.15630 -2.79271 -0.75382 1.37029 3.03658 0.01359 -1.05010 1.02118 3.08125 1.94507 -2.26683 -0.20677 -0.01914 3.12041 -3.02698 0.11257 -0.00409 3.13205 0.01546 -3.12399 -0.00695 3.14021 -1.07480 3.06266 1.04108 -3.09109 1.04637 -0.97520 1.02486 -1.12086 3.14075 1.24353 -0.83917 -2.93292 -3.04361 1.15687 -0.93688 -0.86886 -2.95156 1.23787 -3.08304 0.07494 1.14808 -1.97712 -0.99970 2.15829 3.12741 -1.03669 0.98814 -1.01003 1.10905 3.13388 1.04817 -3.11593 -1.09110 -1.14932 3.01152 1.00155 3.01414 0.89179 -1.11817 0.98305 -1.13930 3.13392 -0.00425 -3.14003 3.12133 -0.01445 3.13864 0.01177 0.01183 -3.11503 -0.97044 1.12706 -3.06209 1.14635 -3.03934 -0.94531 -3.11891 -1.02142 1.07261 -3.12976 0.01117 0.00648 -3.13579 -0.00125 3.14113 3.12543 -0.01538 -3.13985 0.00503 0.00241 -3.13589 3.13736 -0.00755 -0.00502 3.13326 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00022 0.00023 0.00018 -0.00017 -0.00002 0.00016 0.00021 0.00026 -0.00002 0.00003 0.00008 0.00007 0.00004 0.00023 0.00020 -0.00003 0.00002 -0.00008 -0.00005 0.00007 0.00002 0.00012 0.00010 0.00007 0.00009 0.00007 0.00004 0.00016 0.00014 0.00011 -0.00012 -0.00010 -0.00019 -0.00010 -0.00008 -0.00018 -0.00013 -0.00011 -0.00021 0.00006 0.00000 0.00003 -0.00003 0.00007 0.00002 0.00071 0.00069 0.00070 0.00072 0.00070 0.00071 0.00075 0.00073 0.00074 0.00047 0.00047 0.00045 0.00046 0.00046 0.00044 0.00047 0.00046 0.00045 -0.00000 -0.00007 0.00006 -0.00001 0.00005 0.00006 -0.00000 0.00001 0.00020 0.00021 0.00021 0.00020 0.00021 0.00020 0.00023 0.00024 0.00023 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 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1.04892 -3.11520 -1.09036 -1.14884 3.01199 1.00201 3.01460 0.89225 -1.11773 0.98352 -1.13883 3.13437 -0.00425 -3.14010 3.12139 -0.01446 3.13869 0.01183 0.01183 -3.11502 -0.97023 1.12727 -3.06189 1.14654 -3.03914 -0.94511 -3.11869 -1.02118 1.07285 -3.12980 0.01113 0.00649 -3.13576 -0.00124 3.14115 3.12543 -0.01537 -3.13985 0.00502 0.00241 -3.13591 3.13734 -0.00755 -0.00504 3.13325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.003581 0.000609 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.557885e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1877.3384305662 37 37 37 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 -0.0464787829 0.000000 5.367014 0.000000 4.682855 6.695345 0.000000 3.848418 6.581728 2.972067 0.000000 5.033990 6.842941 2.857455 1.360461 0.000000 4.984199 6.424245 4.800433 2.194113 2.258739 0.000000 3.277383 6.122797 1.425928 2.487806 3.023171 4.448793 0.000000 3.439046 6.875532 2.365726 3.822734 4.475016 5.873244 1.540578 0.000000 3.279187 6.877637 2.402974 1.454778 2.442587 3.614109 1.551925 2.524350 0.000000 4.325002 6.755641 2.912098 5.055338 5.492488 6.970352 2.572236 1.532622 3.918451 0.000000 2.796223 4.578074 2.441375 2.902831 3.420742 4.252142 1.546969 2.562031 2.560268 3.071725 0.000000 5.146009 7.887868 4.310920 6.365571 6.896369 8.356807 3.946098 2.563744 5.086094 1.535754 4.499273 0.000000 1.774471 4.011688 3.783224 3.469463 4.292800 4.463738 2.625564 3.268400 3.194444 3.812044 1.402655 5.000584 0.000000 4.052705 4.014832 2.713975 3.654863 3.688794 4.585995 2.533758 3.571440 3.648344 3.625236 1.400619 5.110605 2.375023 0.000000 6.154021 9.277279 4.692054 6.830216 7.285241 8.955680 4.571195 3.164735 5.474747 2.577768 5.502321 1.533113 6.154025 6.148736 0.000000 2.671922 2.717780 4.882961 4.506715 5.176958 4.963180 3.904463 4.553363 4.500451 4.819976 2.452522 5.954339 1.393074 2.765202 7.247813 0.000000 4.540946 2.729777 4.096436 4.653966 4.681603 5.077929 3.841417 4.776698 4.837597 4.668758 2.452242 6.045328 2.770736 1.389329 7.239815 2.411019 0.000000 3.830192 6.314317 4.210117 1.348612 2.208461 1.322805 3.551473 4.835301 2.541367 6.053528 3.500456 7.346884 3.603295 4.210137 7.940046 4.361654 4.884331 0.000000 3.981537 1.754503 4.995602 5.002008 5.331162 5.241394 4.368454 5.168465 5.172413 5.175179 2.823610 6.414580 2.396863 2.391765 7.726321 1.387770 1.388270 4.937470 0.000000 5.542364 6.719830 4.070494 2.098149 1.325214 1.357652 4.125206 5.624198 3.489297 6.613379 4.142781 8.053763 4.762291 4.241960 8.543055 5.373874 4.913811 2.096722 5.430893 0.000000 2.704751 6.841719 3.319177 4.070298 4.982906 6.027991 2.166611 1.092379 2.749988 2.159590 2.833568 2.790932 3.048748 4.054866 3.517412 4.328268 5.096067 4.859349 5.196596 6.020322 0.000000 4.239122 7.918600 2.554021 4.050255 4.624523 6.220304 2.125553 1.093793 2.666659 2.166803 3.474956 2.815860 4.252166 4.428236 2.840536 5.581433 5.716271 5.185908 6.192071 5.871425 1.762316 0.000000 4.215588 7.906654 2.527675 2.080689 2.719269 4.215158 2.151233 2.777802 1.091235 4.180937 3.476984 5.203483 4.236622 4.448014 5.279324 5.563247 5.727202 3.263284 6.184991 3.892780 3.151035 2.468607 0.000000 2.584689 6.959038 3.353521 2.061233 3.312947 3.928149 2.202836 2.738920 1.085893 4.208059 2.917526 5.189661 3.076638 4.205824 5.640666 4.386075 5.251747 2.658235 5.311753 4.147858 2.516729 2.949738 1.773472 0.000000 3.999731 5.791186 3.302867 5.196485 5.656060 6.892105 2.803172 2.153723 4.236398 1.094985 2.701397 2.155616 3.244317 3.103173 3.500318 4.023974 3.907221 6.027118 4.301252 6.633570 2.502813 3.062493 4.736547 4.457445 0.000000 5.163717 7.036877 2.550238 5.195007 5.360571 7.076567 2.782578 2.154181 4.193551 1.094230 3.377809 2.166048 4.399740 3.590003 2.801459 5.353737 4.697814 6.306713 5.469493 6.516502 3.057100 2.504681 4.323504 4.722504 1.755540 0.000000 5.858879 7.926538 4.950120 7.189548 7.630811 9.093795 4.715350 3.485926 5.993429 2.148730 5.045105 1.095491 5.530987 5.424783 2.153892 6.297205 6.199574 8.150158 6.595844 8.751723 3.745229 3.828224 6.166293 6.144408 2.407579 2.511841 0.000000 4.686830 7.863002 4.902216 6.518912 7.238901 8.468763 4.231752 2.786330 5.202338 2.163022 4.662329 1.097303 4.862135 5.463927 2.163949 5.787064 6.305708 7.364394 6.441584 8.338205 2.565706 3.134878 5.411858 5.075301 2.507249 3.068089 1.751959 0.000000 5.017718 6.758572 0.972993 2.509716 2.029532 4.118929 1.961651 3.200216 2.424719 3.867456 2.751112 5.279169 4.060247 2.862482 5.623227 5.078329 4.167528 3.734701 5.108915 3.228301 4.049836 3.331585 2.534291 3.483828 4.169962 3.495206 5.916525 5.836513 0.000000 4.921991 4.864977 2.258676 3.861153 3.567968 4.893892 2.673041 3.710503 3.850001 3.643768 2.131341 5.148256 3.354180 1.080669 6.007654 3.845749 2.135445 4.638254 3.369068 4.249174 4.435698 4.386195 4.433384 4.616113 3.336745 3.286793 5.424936 5.697994 2.350798 0.000000 6.774766 9.500316 4.478567 6.932453 7.184898 9.038666 4.695477 3.510451 5.671866 2.812995 5.687333 2.178138 6.543437 6.139713 1.094726 7.625241 7.272919 8.134059 7.940819 8.467999 4.131669 3.100334 5.385344 6.030908 3.775806 2.592512 2.537083 3.078617 5.374740 5.809143 0.000000 5.852969 9.518063 4.544917 6.345417 6.886133 8.519239 4.319016 2.915488 4.936669 2.897270 5.445974 2.191220 6.067494 6.271228 1.093422 7.281690 7.451547 7.450873 7.890912 8.156833 3.173601 2.303862 4.614304 5.030196 3.900701 3.219841 3.077579 2.518017 5.407846 6.168421 1.765628 0.000000 6.915450 10.067571 5.784169 7.868575 8.365102 9.996886 5.621178 4.166581 6.486230 3.519994 6.487826 2.179812 7.033628 7.136990 1.093467 8.073565 8.161527 8.946504 8.581950 9.619976 4.360025 3.854551 6.280138 6.564210 4.315752 3.785278 2.466037 2.522910 6.716601 7.026748 1.768150 1.761576 0.000000 2.759401 2.860750 5.865028 5.209675 6.007060 5.493833 4.775121 5.285693 5.202093 5.592358 3.425201 6.571235 2.151270 3.846113 7.895578 1.080945 3.392948 4.863489 2.150287 6.105444 4.869224 6.303524 6.276324 4.891516 4.782599 6.239740 6.909438 6.243505 6.065409 4.926647 8.378447 7.900489 8.648228 0.000000 5.622577 2.876923 4.676840 5.439216 5.238804 5.680985 4.686805 5.628272 5.718974 5.361313 3.427587 6.718957 3.852760 2.153260 7.884700 3.392316 1.082044 5.682565 2.149167 5.376109 6.050688 6.518203 6.537563 6.229874 4.608396 5.218285 6.751469 7.082131 4.674451 2.468173 7.803751 8.180019 8.795756 4.288778 0.000000 3.287540 6.336692 4.857076 2.134761 3.235707 2.150643 3.928135 4.991625 2.877418 6.257719 3.778954 7.432276 3.496548 4.686677 8.084867 4.208474 5.255260 1.079050 5.034434 3.154357 4.774476 5.395333 3.667058 2.560519 6.179831 6.681892 8.261702 7.289137 4.544387 5.283911 8.416856 7.558546 9.029935 4.490273 6.150088 0.000000 6.555207 7.120966 4.678757 3.138192 2.103962 2.151029 4.969836 6.483308 4.472276 7.358055 4.942896 8.829780 5.637371 4.784784 9.292466 6.121712 5.336971 3.138769 5.974626 1.079110 6.968788 6.705608 4.779657 5.198435 7.366177 7.136724 9.468627 9.195659 3.757617 4.639906 9.118321 8.953898 10.381219 6.879862 5.602099 4.167553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996324 0.2319051 0.1688562 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.97D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90253968976 -1703.90253969 1 1.698388672863e+03 -7.764074951186e+03 2.484491786850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.08% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.16D+02 6.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 6.79D+01 1.66D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.37D-01 5.84D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 4.19D-03 4.70D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.52D-06 2.51D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.58D-08 9.02D-06. 41 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.22D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.96D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 700 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.450 15.420 191.952 6.773 -1.763 194.547 333.593 36.737 266.948 7.941 -8.178 345.653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96367.900S Mon Jul 12 18:31:42 2021 7.48072720e-01 -1.07832141e-01 3.14098466e-01 2.37449815e+02 1.54202446e+01 1.91951899e+02 6.77257285e+00 -1.76261323e+00 1.94547320e+02 -4.4623 -2.8211 -0.0022 0.0012 0.0015 2.5922 27.3480 30.3177 36.6161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3467 30.3135 36.6135 46.6233 57.9929 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-0.0413975 0.0635946 -0.1396968 0.069752 -0.0407726 -0.0429968 -0.0056953 -0.1115737 -0.0739057 -0.03998 -0.0917099 -0.0028332 -0.1941413 -0.0381268 0.0450984 -0.0814284 0.0337918 0.0289918 0.0641758 0.0253027 0.056871 0.1005856 0.035381 -0.0160881 0.029982 0.0981139 0.0166805 -0.0176928 0.021655 0.0375575 0.089215 0.0485458 0.0348146 0.0446384 0.0822495 -0.0331052 0.0347711 -0.0375016 0.0121452 0.0869292 0.0110363 0.0313662 0.0050394 0.1644862 0.0468785 0.0349935 0.0429115 0.0414099 0.0668948 -0.0217813 0.0299445 -0.0094298 0.1288649 0.0232495 0.0285412 0.0327646 0.0205527 230.0959114|-23.1258009|199.2114559|-5.6954103|-0.6823324|194.6416665 -0.000006207 -0.000001362 0.000006207 -0.000001825 0.000003132 -0.000001594 -0.000005246 0.000005786 -0.000024437 -0.000007542 -0.000002544 0.000016142 -0.000009530 0.000002747 -0.000005100 0.000020746 0.000016836 0.000001731 -0.000001673 -0.000015211 0.000025410 0.000009268 -0.000004788 -0.000008692 0.000017881 0.000009138 -0.000003050 -0.000000952 0.000000654 0.000003433 -0.000008217 0.000007634 -0.000002426 -0.000000431 0.000004373 -0.000005380 0.000006980 -0.000002764 -0.000004451 -0.000003557 0.000001209 -0.000001089 0.000003033 -0.000005072 -0.000000449 -0.000004134 0.000003052 0.000000414 -0.000001841 0.000002204 0.000000699 -0.000016415 -0.000014285 0.000010800 0.000009581 -0.000008819 -0.000002742 0.000004491 -0.000003414 -0.000004820 0.000001472 -0.000003087 0.000004536 -0.000000973 -0.000000397 0.000003416 -0.000007924 -0.000001558 0.000002370 -0.000002695 0.000007456 0.000003339 0.000001923 -0.000000287 -0.000000871 0.000001251 0.000000386 -0.000001832 -0.000000196 -0.000002848 -0.000001110 -0.000001117 -0.000002314 0.000000416 0.000004038 -0.000001860 -0.000005702 0.000000840 0.000002856 -0.000001539 -0.000000424 0.000000618 -0.000001994 -0.000001031 0.000000867 -0.000000798 -0.000002608 -0.000000572 -0.000000504 -0.000000571 -0.000000367 -0.000000032 0.000001110 0.000002294 -0.000002435 0.000002439 -0.000001524 -0.000001414 0.000000059 0.000001830 0.000003547 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF3/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction hexaconazole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 578 A 558 A 558 890 578 82 82 1877.3384305662 37 37 37 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 -0.0464787829 0.000000 5.367014 0.000000 4.682855 6.695345 0.000000 3.848418 6.581728 2.972067 0.000000 5.033990 6.842941 2.857455 1.360461 0.000000 4.984199 6.424245 4.800433 2.194113 2.258739 0.000000 3.277383 6.122797 1.425928 2.487806 3.023171 4.448793 0.000000 3.439046 6.875532 2.365726 3.822734 4.475016 5.873244 1.540578 0.000000 3.279187 6.877637 2.402974 1.454778 2.442587 3.614109 1.551925 2.524350 0.000000 4.325002 6.755641 2.912098 5.055338 5.492488 6.970352 2.572236 1.532622 3.918451 0.000000 2.796223 4.578074 2.441375 2.902831 3.420742 4.252142 1.546969 2.562031 2.560268 3.071725 0.000000 5.146009 7.887868 4.310920 6.365571 6.896369 8.356807 3.946098 2.563744 5.086094 1.535754 4.499273 0.000000 1.774471 4.011688 3.783224 3.469463 4.292800 4.463738 2.625564 3.268400 3.194444 3.812044 1.402655 5.000584 0.000000 4.052705 4.014832 2.713975 3.654863 3.688794 4.585995 2.533758 3.571440 3.648344 3.625236 1.400619 5.110605 2.375023 0.000000 6.154021 9.277279 4.692054 6.830216 7.285241 8.955680 4.571195 3.164735 5.474747 2.577768 5.502321 1.533113 6.154025 6.148736 0.000000 2.671922 2.717780 4.882961 4.506715 5.176958 4.963180 3.904463 4.553363 4.500451 4.819976 2.452522 5.954339 1.393074 2.765202 7.247813 0.000000 4.540946 2.729777 4.096436 4.653966 4.681603 5.077929 3.841417 4.776698 4.837597 4.668758 2.452242 6.045328 2.770736 1.389329 7.239815 2.411019 0.000000 3.830192 6.314317 4.210117 1.348612 2.208461 1.322805 3.551473 4.835301 2.541367 6.053528 3.500456 7.346884 3.603295 4.210137 7.940046 4.361654 4.884331 0.000000 3.981537 1.754503 4.995602 5.002008 5.331162 5.241394 4.368454 5.168465 5.172413 5.175179 2.823610 6.414580 2.396863 2.391765 7.726321 1.387770 1.388270 4.937470 0.000000 5.542364 6.719830 4.070494 2.098149 1.325214 1.357652 4.125206 5.624198 3.489297 6.613379 4.142781 8.053763 4.762291 4.241960 8.543055 5.373874 4.913811 2.096722 5.430893 0.000000 2.704751 6.841719 3.319177 4.070298 4.982906 6.027991 2.166611 1.092379 2.749988 2.159590 2.833568 2.790932 3.048748 4.054866 3.517412 4.328268 5.096067 4.859349 5.196596 6.020322 0.000000 4.239122 7.918600 2.554021 4.050255 4.624523 6.220304 2.125553 1.093793 2.666659 2.166803 3.474956 2.815860 4.252166 4.428236 2.840536 5.581433 5.716271 5.185908 6.192071 5.871425 1.762316 0.000000 4.215588 7.906654 2.527675 2.080689 2.719269 4.215158 2.151233 2.777802 1.091235 4.180937 3.476984 5.203483 4.236622 4.448014 5.279324 5.563247 5.727202 3.263284 6.184991 3.892780 3.151035 2.468607 0.000000 2.584689 6.959038 3.353521 2.061233 3.312947 3.928149 2.202836 2.738920 1.085893 4.208059 2.917526 5.189661 3.076638 4.205824 5.640666 4.386075 5.251747 2.658235 5.311753 4.147858 2.516729 2.949738 1.773472 0.000000 3.999731 5.791186 3.302867 5.196485 5.656060 6.892105 2.803172 2.153723 4.236398 1.094985 2.701397 2.155616 3.244317 3.103173 3.500318 4.023974 3.907221 6.027118 4.301252 6.633570 2.502813 3.062493 4.736547 4.457445 0.000000 5.163717 7.036877 2.550238 5.195007 5.360571 7.076567 2.782578 2.154181 4.193551 1.094230 3.377809 2.166048 4.399740 3.590003 2.801459 5.353737 4.697814 6.306713 5.469493 6.516502 3.057100 2.504681 4.323504 4.722504 1.755540 0.000000 5.858879 7.926538 4.950120 7.189548 7.630811 9.093795 4.715350 3.485926 5.993429 2.148730 5.045105 1.095491 5.530987 5.424783 2.153892 6.297205 6.199574 8.150158 6.595844 8.751723 3.745229 3.828224 6.166293 6.144408 2.407579 2.511841 0.000000 4.686830 7.863002 4.902216 6.518912 7.238901 8.468763 4.231752 2.786330 5.202338 2.163022 4.662329 1.097303 4.862135 5.463927 2.163949 5.787064 6.305708 7.364394 6.441584 8.338205 2.565706 3.134878 5.411858 5.075301 2.507249 3.068089 1.751959 0.000000 5.017718 6.758572 0.972993 2.509716 2.029532 4.118929 1.961651 3.200216 2.424719 3.867456 2.751112 5.279169 4.060247 2.862482 5.623227 5.078329 4.167528 3.734701 5.108915 3.228301 4.049836 3.331585 2.534291 3.483828 4.169962 3.495206 5.916525 5.836513 0.000000 4.921991 4.864977 2.258676 3.861153 3.567968 4.893892 2.673041 3.710503 3.850001 3.643768 2.131341 5.148256 3.354180 1.080669 6.007654 3.845749 2.135445 4.638254 3.369068 4.249174 4.435698 4.386195 4.433384 4.616113 3.336745 3.286793 5.424936 5.697994 2.350798 0.000000 6.774766 9.500316 4.478567 6.932453 7.184898 9.038666 4.695477 3.510451 5.671866 2.812995 5.687333 2.178138 6.543437 6.139713 1.094726 7.625241 7.272919 8.134059 7.940819 8.467999 4.131669 3.100334 5.385344 6.030908 3.775806 2.592512 2.537083 3.078617 5.374740 5.809143 0.000000 5.852969 9.518063 4.544917 6.345417 6.886133 8.519239 4.319016 2.915488 4.936669 2.897270 5.445974 2.191220 6.067494 6.271228 1.093422 7.281690 7.451547 7.450873 7.890912 8.156833 3.173601 2.303862 4.614304 5.030196 3.900701 3.219841 3.077579 2.518017 5.407846 6.168421 1.765628 0.000000 6.915450 10.067571 5.784169 7.868575 8.365102 9.996886 5.621178 4.166581 6.486230 3.519994 6.487826 2.179812 7.033628 7.136990 1.093467 8.073565 8.161527 8.946504 8.581950 9.619976 4.360025 3.854551 6.280138 6.564210 4.315752 3.785278 2.466037 2.522910 6.716601 7.026748 1.768150 1.761576 0.000000 2.759401 2.860750 5.865028 5.209675 6.007060 5.493833 4.775121 5.285693 5.202093 5.592358 3.425201 6.571235 2.151270 3.846113 7.895578 1.080945 3.392948 4.863489 2.150287 6.105444 4.869224 6.303524 6.276324 4.891516 4.782599 6.239740 6.909438 6.243505 6.065409 4.926647 8.378447 7.900489 8.648228 0.000000 5.622577 2.876923 4.676840 5.439216 5.238804 5.680985 4.686805 5.628272 5.718974 5.361313 3.427587 6.718957 3.852760 2.153260 7.884700 3.392316 1.082044 5.682565 2.149167 5.376109 6.050688 6.518203 6.537563 6.229874 4.608396 5.218285 6.751469 7.082131 4.674451 2.468173 7.803751 8.180019 8.795756 4.288778 0.000000 3.287540 6.336692 4.857076 2.134761 3.235707 2.150643 3.928135 4.991625 2.877418 6.257719 3.778954 7.432276 3.496548 4.686677 8.084867 4.208474 5.255260 1.079050 5.034434 3.154357 4.774476 5.395333 3.667058 2.560519 6.179831 6.681892 8.261702 7.289137 4.544387 5.283911 8.416856 7.558546 9.029935 4.490273 6.150088 0.000000 6.555207 7.120966 4.678757 3.138192 2.103962 2.151029 4.969836 6.483308 4.472276 7.358055 4.942896 8.829780 5.637371 4.784784 9.292466 6.121712 5.336971 3.138769 5.974626 1.079110 6.968788 6.705608 4.779657 5.198435 7.366177 7.136724 9.468627 9.195659 3.757617 4.639906 9.118321 8.953898 10.381219 6.879862 5.602099 4.167553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996324 0.2319051 0.1688562 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.97D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90253968982 -1703.90253969 1 1.698388672838e+03 -7.764074953144e+03 2.484491788832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT958S Mon Jul 12 18:33:10 2021 GINC-DUBNIO PAULAPLA 12-Jul-2021 0 Wavefunction hexaconazole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9025397 RMSD=4.600e-09 Dipole=0.7543266,-0.0537667,-0.3130507 Quadrupole=-4.9836321,-1.06824,6.0518721,-2.0735736,-3.7588365,2.4480496 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1788248255 0.2847525705 -2.5455488516 0 -2.9845137095 3.5983739336 0.2505268435 0 1.3696265022 -1.2750032348 1.7063076659 0 -0.6453370349 -2.5452303179 -0.0712257308 0 -0.9534156885 -2.8646455776 1.2148208518 0 -2.822513598 -2.8166761179 -0.0524892474 0 1.1710956814 -0.8972340605 0.3457389896 0 2.5534956769 -0.4545536379 -0.1703854052 0 0.7118525605 -2.1616888133 -0.4280323295 0 3.1326053391 0.7503017376 0.5792046684 0 0.1222543997 0.2358224651 0.2496736677 0 4.5191989823 1.1733000314 0.072282352 0 -0.3643056243 0.8025544574 -0.9375564894 0 -0.3895647083 0.774012885 1.4371609996 0 5.6232757079 0.1387346816 0.3195183906 0 -1.3106060623 1.824826009 -0.9490107136 0 -1.3313328621 1.7951418894 1.461736792 0 -1.777536895 -2.5093061014 -0.8030633216 0 -1.7906296979 2.3127373247 0.2582278097 0 -2.2687881887 -3.0196098874 1.1703866358 0 2.4900333418 -0.2260930646 -1.2367204002 0 3.2147252961 -1.3187170271 -0.0591160427 0 1.3881734144 -2.9760924217 -0.1632086093 0 0.738369445 -2.0134001721 -1.5034254065 0 2.4448334583 1.5963238505 0.4781629738 0 3.1849644404 0.5151628656 1.6465881518 0 4.7949751673 2.1116920737 0.565707527 0 4.460606549 1.3998072446 -0.9997883495 0 0.6292677738 -1.8464535993 1.9746892289 0 -0.0179453074 0.378364929 2.3716160812 0 5.684466311 -0.1199216802 1.3814870496 0 5.449263293 -0.7865757931 -0.2364413746 0 6.5993173775 0.5243724162 0.01244039 0 -1.6634909936 2.2305463804 -1.8867235696 0 -1.7016935307 2.1827952043 2.4016182042 0 -1.786447892 -2.2579117329 -1.8523821471 0 -2.8388206441 -3.2911098249 2.0455032425 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF3/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum hexaconazole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 578 A 558 A 558 890 578 82 82 1877.3384305662 37 37 37 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 -0.0464787829 0.000000 5.367014 0.000000 4.682855 6.695345 0.000000 3.848418 6.581728 2.972067 0.000000 5.033990 6.842941 2.857455 1.360461 0.000000 4.984199 6.424245 4.800433 2.194113 2.258739 0.000000 3.277383 6.122797 1.425928 2.487806 3.023171 4.448793 0.000000 3.439046 6.875532 2.365726 3.822734 4.475016 5.873244 1.540578 0.000000 3.279187 6.877637 2.402974 1.454778 2.442587 3.614109 1.551925 2.524350 0.000000 4.325002 6.755641 2.912098 5.055338 5.492488 6.970352 2.572236 1.532622 3.918451 0.000000 2.796223 4.578074 2.441375 2.902831 3.420742 4.252142 1.546969 2.562031 2.560268 3.071725 0.000000 5.146009 7.887868 4.310920 6.365571 6.896369 8.356807 3.946098 2.563744 5.086094 1.535754 4.499273 0.000000 1.774471 4.011688 3.783224 3.469463 4.292800 4.463738 2.625564 3.268400 3.194444 3.812044 1.402655 5.000584 0.000000 4.052705 4.014832 2.713975 3.654863 3.688794 4.585995 2.533758 3.571440 3.648344 3.625236 1.400619 5.110605 2.375023 0.000000 6.154021 9.277279 4.692054 6.830216 7.285241 8.955680 4.571195 3.164735 5.474747 2.577768 5.502321 1.533113 6.154025 6.148736 0.000000 2.671922 2.717780 4.882961 4.506715 5.176958 4.963180 3.904463 4.553363 4.500451 4.819976 2.452522 5.954339 1.393074 2.765202 7.247813 0.000000 4.540946 2.729777 4.096436 4.653966 4.681603 5.077929 3.841417 4.776698 4.837597 4.668758 2.452242 6.045328 2.770736 1.389329 7.239815 2.411019 0.000000 3.830192 6.314317 4.210117 1.348612 2.208461 1.322805 3.551473 4.835301 2.541367 6.053528 3.500456 7.346884 3.603295 4.210137 7.940046 4.361654 4.884331 0.000000 3.981537 1.754503 4.995602 5.002008 5.331162 5.241394 4.368454 5.168465 5.172413 5.175179 2.823610 6.414580 2.396863 2.391765 7.726321 1.387770 1.388270 4.937470 0.000000 5.542364 6.719830 4.070494 2.098149 1.325214 1.357652 4.125206 5.624198 3.489297 6.613379 4.142781 8.053763 4.762291 4.241960 8.543055 5.373874 4.913811 2.096722 5.430893 0.000000 2.704751 6.841719 3.319177 4.070298 4.982906 6.027991 2.166611 1.092379 2.749988 2.159590 2.833568 2.790932 3.048748 4.054866 3.517412 4.328268 5.096067 4.859349 5.196596 6.020322 0.000000 4.239122 7.918600 2.554021 4.050255 4.624523 6.220304 2.125553 1.093793 2.666659 2.166803 3.474956 2.815860 4.252166 4.428236 2.840536 5.581433 5.716271 5.185908 6.192071 5.871425 1.762316 0.000000 4.215588 7.906654 2.527675 2.080689 2.719269 4.215158 2.151233 2.777802 1.091235 4.180937 3.476984 5.203483 4.236622 4.448014 5.279324 5.563247 5.727202 3.263284 6.184991 3.892780 3.151035 2.468607 0.000000 2.584689 6.959038 3.353521 2.061233 3.312947 3.928149 2.202836 2.738920 1.085893 4.208059 2.917526 5.189661 3.076638 4.205824 5.640666 4.386075 5.251747 2.658235 5.311753 4.147858 2.516729 2.949738 1.773472 0.000000 3.999731 5.791186 3.302867 5.196485 5.656060 6.892105 2.803172 2.153723 4.236398 1.094985 2.701397 2.155616 3.244317 3.103173 3.500318 4.023974 3.907221 6.027118 4.301252 6.633570 2.502813 3.062493 4.736547 4.457445 0.000000 5.163717 7.036877 2.550238 5.195007 5.360571 7.076567 2.782578 2.154181 4.193551 1.094230 3.377809 2.166048 4.399740 3.590003 2.801459 5.353737 4.697814 6.306713 5.469493 6.516502 3.057100 2.504681 4.323504 4.722504 1.755540 0.000000 5.858879 7.926538 4.950120 7.189548 7.630811 9.093795 4.715350 3.485926 5.993429 2.148730 5.045105 1.095491 5.530987 5.424783 2.153892 6.297205 6.199574 8.150158 6.595844 8.751723 3.745229 3.828224 6.166293 6.144408 2.407579 2.511841 0.000000 4.686830 7.863002 4.902216 6.518912 7.238901 8.468763 4.231752 2.786330 5.202338 2.163022 4.662329 1.097303 4.862135 5.463927 2.163949 5.787064 6.305708 7.364394 6.441584 8.338205 2.565706 3.134878 5.411858 5.075301 2.507249 3.068089 1.751959 0.000000 5.017718 6.758572 0.972993 2.509716 2.029532 4.118929 1.961651 3.200216 2.424719 3.867456 2.751112 5.279169 4.060247 2.862482 5.623227 5.078329 4.167528 3.734701 5.108915 3.228301 4.049836 3.331585 2.534291 3.483828 4.169962 3.495206 5.916525 5.836513 0.000000 4.921991 4.864977 2.258676 3.861153 3.567968 4.893892 2.673041 3.710503 3.850001 3.643768 2.131341 5.148256 3.354180 1.080669 6.007654 3.845749 2.135445 4.638254 3.369068 4.249174 4.435698 4.386195 4.433384 4.616113 3.336745 3.286793 5.424936 5.697994 2.350798 0.000000 6.774766 9.500316 4.478567 6.932453 7.184898 9.038666 4.695477 3.510451 5.671866 2.812995 5.687333 2.178138 6.543437 6.139713 1.094726 7.625241 7.272919 8.134059 7.940819 8.467999 4.131669 3.100334 5.385344 6.030908 3.775806 2.592512 2.537083 3.078617 5.374740 5.809143 0.000000 5.852969 9.518063 4.544917 6.345417 6.886133 8.519239 4.319016 2.915488 4.936669 2.897270 5.445974 2.191220 6.067494 6.271228 1.093422 7.281690 7.451547 7.450873 7.890912 8.156833 3.173601 2.303862 4.614304 5.030196 3.900701 3.219841 3.077579 2.518017 5.407846 6.168421 1.765628 0.000000 6.915450 10.067571 5.784169 7.868575 8.365102 9.996886 5.621178 4.166581 6.486230 3.519994 6.487826 2.179812 7.033628 7.136990 1.093467 8.073565 8.161527 8.946504 8.581950 9.619976 4.360025 3.854551 6.280138 6.564210 4.315752 3.785278 2.466037 2.522910 6.716601 7.026748 1.768150 1.761576 0.000000 2.759401 2.860750 5.865028 5.209675 6.007060 5.493833 4.775121 5.285693 5.202093 5.592358 3.425201 6.571235 2.151270 3.846113 7.895578 1.080945 3.392948 4.863489 2.150287 6.105444 4.869224 6.303524 6.276324 4.891516 4.782599 6.239740 6.909438 6.243505 6.065409 4.926647 8.378447 7.900489 8.648228 0.000000 5.622577 2.876923 4.676840 5.439216 5.238804 5.680985 4.686805 5.628272 5.718974 5.361313 3.427587 6.718957 3.852760 2.153260 7.884700 3.392316 1.082044 5.682565 2.149167 5.376109 6.050688 6.518203 6.537563 6.229874 4.608396 5.218285 6.751469 7.082131 4.674451 2.468173 7.803751 8.180019 8.795756 4.288778 0.000000 3.287540 6.336692 4.857076 2.134761 3.235707 2.150643 3.928135 4.991625 2.877418 6.257719 3.778954 7.432276 3.496548 4.686677 8.084867 4.208474 5.255260 1.079050 5.034434 3.154357 4.774476 5.395333 3.667058 2.560519 6.179831 6.681892 8.261702 7.289137 4.544387 5.283911 8.416856 7.558546 9.029935 4.490273 6.150088 0.000000 6.555207 7.120966 4.678757 3.138192 2.103962 2.151029 4.969836 6.483308 4.472276 7.358055 4.942896 8.829780 5.637371 4.784784 9.292466 6.121712 5.336971 3.138769 5.974626 1.079110 6.968788 6.705608 4.779657 5.198435 7.366177 7.136724 9.468627 9.195659 3.757617 4.639906 9.118321 8.953898 10.381219 6.879862 5.602099 4.167553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996324 0.2319051 0.1688562 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.97D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90253968982 -1703.90253969 1 1.698388672838e+03 -7.764074953144e+03 2.484491788832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0042 247.76 0.0023 0.000 81 83 -0.24830 81 84 -0.31801 82 83 0.46603 82 84 -0.33139 -1703.71863795 2 Singlet-A 5.5395 223.82 0.0812 0.000 81 83 0.27604 81 84 -0.18186 82 83 0.37597 82 84 0.48262 3 Singlet-A 5.6521 219.36 0.0006 0.000 82 85 0.22598 82 86 0.64841 4 Singlet-A 5.8092 213.43 0.0163 0.000 79 83 0.10022 80 83 0.62793 80 84 0.11436 81 83 0.25523 5 Singlet-A 5.8659 211.36 0.0096 0.000 82 85 0.64766 82 86 -0.22877 6 Singlet-A 5.8912 210.46 0.0093 0.000 79 84 0.10666 80 83 -0.10297 80 84 0.61413 81 84 0.24456 82 83 0.11994 82 85 -0.10794 7 Singlet-A 5.9534 208.26 0.0007 0.000 80 86 -0.12815 81 85 0.20519 81 86 0.64068 8 Singlet-A 6.0550 204.76 0.0053 0.000 78 83 -0.33619 79 83 0.56405 80 83 -0.11111 9 Singlet-A 6.0719 204.19 0.0153 0.000 78 83 0.14705 78 84 -0.10418 78 85 0.50159 78 86 -0.11415 79 85 0.36609 80 85 0.10182 81 85 0.11346 10 Singlet-A 6.1257 202.40 0.0152 0.000 78 84 -0.33861 79 84 0.54008 81 84 -0.19396 PT42511.100S Mon Jul 12 19:21:35 2021 GINC-DUBNIO PAULAPLA 12-Jul-2021 0 Electronic spectrum hexaconazoleCONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9025397 RMSD=5.078e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1788248255 0.2847525705 -2.5455488516 0 -2.9845137095 3.5983739336 0.2505268435 0 1.3696265022 -1.2750032348 1.7063076659 0 -0.6453370349 -2.5452303179 -0.0712257308 0 -0.9534156885 -2.8646455776 1.2148208518 0 -2.822513598 -2.8166761179 -0.0524892474 0 1.1710956814 -0.8972340605 0.3457389896 0 2.5534956769 -0.4545536379 -0.1703854052 0 0.7118525605 -2.1616888133 -0.4280323295 0 3.1326053391 0.7503017376 0.5792046684 0 0.1222543997 0.2358224651 0.2496736677 0 4.5191989823 1.1733000314 0.072282352 0 -0.3643056243 0.8025544574 -0.9375564894 0 -0.3895647083 0.774012885 1.4371609996 0 5.6232757079 0.1387346816 0.3195183906 0 -1.3106060623 1.824826009 -0.9490107136 0 -1.3313328621 1.7951418894 1.461736792 0 -1.777536895 -2.5093061014 -0.8030633216 0 -1.7906296979 2.3127373247 0.2582278097 0 -2.2687881887 -3.0196098874 1.1703866358 0 2.4900333418 -0.2260930646 -1.2367204002 0 3.2147252961 -1.3187170271 -0.0591160427 0 1.3881734144 -2.9760924217 -0.1632086093 0 0.738369445 -2.0134001721 -1.5034254065 0 2.4448334583 1.5963238505 0.4781629738 0 3.1849644404 0.5151628656 1.6465881518 0 4.7949751673 2.1116920737 0.565707527 0 4.460606549 1.3998072446 -0.9997883495 0 0.6292677738 -1.8464535993 1.9746892289 0 -0.0179453074 0.378364929 2.3716160812 0 5.684466311 -0.1199216802 1.3814870496 0 5.449263293 -0.7865757931 -0.2364413746 0 6.5993173775 0.5243724162 0.01244039 0 -1.6634909936 2.2305463804 -1.8867235696 0 -1.7016935307 2.1827952043 2.4016182042 0 -1.786447892 -2.2579117329 -1.8523821471 0 -2.8388206441 -3.2911098249 2.0455032425 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF3/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point hexaconazole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1069 A 949 A 949 1381 1069 82 82 1877.3384305662 37 37 37 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 -0.0464787829 0.000000 5.367014 0.000000 4.682855 6.695345 0.000000 3.848418 6.581728 2.972067 0.000000 5.033990 6.842941 2.857455 1.360461 0.000000 4.984199 6.424245 4.800433 2.194113 2.258739 0.000000 3.277383 6.122797 1.425928 2.487806 3.023171 4.448793 0.000000 3.439046 6.875532 2.365726 3.822734 4.475016 5.873244 1.540578 0.000000 3.279187 6.877637 2.402974 1.454778 2.442587 3.614109 1.551925 2.524350 0.000000 4.325002 6.755641 2.912098 5.055338 5.492488 6.970352 2.572236 1.532622 3.918451 0.000000 2.796223 4.578074 2.441375 2.902831 3.420742 4.252142 1.546969 2.562031 2.560268 3.071725 0.000000 5.146009 7.887868 4.310920 6.365571 6.896369 8.356807 3.946098 2.563744 5.086094 1.535754 4.499273 0.000000 1.774471 4.011688 3.783224 3.469463 4.292800 4.463738 2.625564 3.268400 3.194444 3.812044 1.402655 5.000584 0.000000 4.052705 4.014832 2.713975 3.654863 3.688794 4.585995 2.533758 3.571440 3.648344 3.625236 1.400619 5.110605 2.375023 0.000000 6.154021 9.277279 4.692054 6.830216 7.285241 8.955680 4.571195 3.164735 5.474747 2.577768 5.502321 1.533113 6.154025 6.148736 0.000000 2.671922 2.717780 4.882961 4.506715 5.176958 4.963180 3.904463 4.553363 4.500451 4.819976 2.452522 5.954339 1.393074 2.765202 7.247813 0.000000 4.540946 2.729777 4.096436 4.653966 4.681603 5.077929 3.841417 4.776698 4.837597 4.668758 2.452242 6.045328 2.770736 1.389329 7.239815 2.411019 0.000000 3.830192 6.314317 4.210117 1.348612 2.208461 1.322805 3.551473 4.835301 2.541367 6.053528 3.500456 7.346884 3.603295 4.210137 7.940046 4.361654 4.884331 0.000000 3.981537 1.754503 4.995602 5.002008 5.331162 5.241394 4.368454 5.168465 5.172413 5.175179 2.823610 6.414580 2.396863 2.391765 7.726321 1.387770 1.388270 4.937470 0.000000 5.542364 6.719830 4.070494 2.098149 1.325214 1.357652 4.125206 5.624198 3.489297 6.613379 4.142781 8.053763 4.762291 4.241960 8.543055 5.373874 4.913811 2.096722 5.430893 0.000000 2.704751 6.841719 3.319177 4.070298 4.982906 6.027991 2.166611 1.092379 2.749988 2.159590 2.833568 2.790932 3.048748 4.054866 3.517412 4.328268 5.096067 4.859349 5.196596 6.020322 0.000000 4.239122 7.918600 2.554021 4.050255 4.624523 6.220304 2.125553 1.093793 2.666659 2.166803 3.474956 2.815860 4.252166 4.428236 2.840536 5.581433 5.716271 5.185908 6.192071 5.871425 1.762316 0.000000 4.215588 7.906654 2.527675 2.080689 2.719269 4.215158 2.151233 2.777802 1.091235 4.180937 3.476984 5.203483 4.236622 4.448014 5.279324 5.563247 5.727202 3.263284 6.184991 3.892780 3.151035 2.468607 0.000000 2.584689 6.959038 3.353521 2.061233 3.312947 3.928149 2.202836 2.738920 1.085893 4.208059 2.917526 5.189661 3.076638 4.205824 5.640666 4.386075 5.251747 2.658235 5.311753 4.147858 2.516729 2.949738 1.773472 0.000000 3.999731 5.791186 3.302867 5.196485 5.656060 6.892105 2.803172 2.153723 4.236398 1.094985 2.701397 2.155616 3.244317 3.103173 3.500318 4.023974 3.907221 6.027118 4.301252 6.633570 2.502813 3.062493 4.736547 4.457445 0.000000 5.163717 7.036877 2.550238 5.195007 5.360571 7.076567 2.782578 2.154181 4.193551 1.094230 3.377809 2.166048 4.399740 3.590003 2.801459 5.353737 4.697814 6.306713 5.469493 6.516502 3.057100 2.504681 4.323504 4.722504 1.755540 0.000000 5.858879 7.926538 4.950120 7.189548 7.630811 9.093795 4.715350 3.485926 5.993429 2.148730 5.045105 1.095491 5.530987 5.424783 2.153892 6.297205 6.199574 8.150158 6.595844 8.751723 3.745229 3.828224 6.166293 6.144408 2.407579 2.511841 0.000000 4.686830 7.863002 4.902216 6.518912 7.238901 8.468763 4.231752 2.786330 5.202338 2.163022 4.662329 1.097303 4.862135 5.463927 2.163949 5.787064 6.305708 7.364394 6.441584 8.338205 2.565706 3.134878 5.411858 5.075301 2.507249 3.068089 1.751959 0.000000 5.017718 6.758572 0.972993 2.509716 2.029532 4.118929 1.961651 3.200216 2.424719 3.867456 2.751112 5.279169 4.060247 2.862482 5.623227 5.078329 4.167528 3.734701 5.108915 3.228301 4.049836 3.331585 2.534291 3.483828 4.169962 3.495206 5.916525 5.836513 0.000000 4.921991 4.864977 2.258676 3.861153 3.567968 4.893892 2.673041 3.710503 3.850001 3.643768 2.131341 5.148256 3.354180 1.080669 6.007654 3.845749 2.135445 4.638254 3.369068 4.249174 4.435698 4.386195 4.433384 4.616113 3.336745 3.286793 5.424936 5.697994 2.350798 0.000000 6.774766 9.500316 4.478567 6.932453 7.184898 9.038666 4.695477 3.510451 5.671866 2.812995 5.687333 2.178138 6.543437 6.139713 1.094726 7.625241 7.272919 8.134059 7.940819 8.467999 4.131669 3.100334 5.385344 6.030908 3.775806 2.592512 2.537083 3.078617 5.374740 5.809143 0.000000 5.852969 9.518063 4.544917 6.345417 6.886133 8.519239 4.319016 2.915488 4.936669 2.897270 5.445974 2.191220 6.067494 6.271228 1.093422 7.281690 7.451547 7.450873 7.890912 8.156833 3.173601 2.303862 4.614304 5.030196 3.900701 3.219841 3.077579 2.518017 5.407846 6.168421 1.765628 0.000000 6.915450 10.067571 5.784169 7.868575 8.365102 9.996886 5.621178 4.166581 6.486230 3.519994 6.487826 2.179812 7.033628 7.136990 1.093467 8.073565 8.161527 8.946504 8.581950 9.619976 4.360025 3.854551 6.280138 6.564210 4.315752 3.785278 2.466037 2.522910 6.716601 7.026748 1.768150 1.761576 0.000000 2.759401 2.860750 5.865028 5.209675 6.007060 5.493833 4.775121 5.285693 5.202093 5.592358 3.425201 6.571235 2.151270 3.846113 7.895578 1.080945 3.392948 4.863489 2.150287 6.105444 4.869224 6.303524 6.276324 4.891516 4.782599 6.239740 6.909438 6.243505 6.065409 4.926647 8.378447 7.900489 8.648228 0.000000 5.622577 2.876923 4.676840 5.439216 5.238804 5.680985 4.686805 5.628272 5.718974 5.361313 3.427587 6.718957 3.852760 2.153260 7.884700 3.392316 1.082044 5.682565 2.149167 5.376109 6.050688 6.518203 6.537563 6.229874 4.608396 5.218285 6.751469 7.082131 4.674451 2.468173 7.803751 8.180019 8.795756 4.288778 0.000000 3.287540 6.336692 4.857076 2.134761 3.235707 2.150643 3.928135 4.991625 2.877418 6.257719 3.778954 7.432276 3.496548 4.686677 8.084867 4.208474 5.255260 1.079050 5.034434 3.154357 4.774476 5.395333 3.667058 2.560519 6.179831 6.681892 8.261702 7.289137 4.544387 5.283911 8.416856 7.558546 9.029935 4.490273 6.150088 0.000000 6.555207 7.120966 4.678757 3.138192 2.103962 2.151029 4.969836 6.483308 4.472276 7.358055 4.942896 8.829780 5.637371 4.784784 9.292466 6.121712 5.336971 3.138769 5.974626 1.079110 6.968788 6.705608 4.779657 5.198435 7.366177 7.136724 9.468627 9.195659 3.757617 4.639906 9.118321 8.953898 10.381219 6.879862 5.602099 4.167553 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996324 0.2319051 0.1688562 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= 949 RedAO= T EigKep= 1.07D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.68D-07 NBFU= 945 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= 1051 1051 1051 1051 1051 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90722445707 -1703.96474748959 -0.057523032521 -1703.96447272854 0.000274761052 -1703.96516679239 -0.000694063850 -1703.96519579187 -0.000028999480 -1703.96520243021 -0.000006638341 -1703.96520375175 -0.000001321538 -1703.96520380331 -0.000000051565 -1703.96520381993 -0.000000016619 -1703.96520382095 -0.000000001018 -1703.96520382103 -0.000000000083 -1703.96520382113 -0.000000000099 -1703.96520382 12 1.698120891378e+03 -7.764239853200e+03 2.484861806217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT41128.600S Mon Jul 12 20:04:27 2021 GINC-DUBNIO PAULAPLA 12-Jul-2021 0 Single Point hexaconazole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9652038 RMSD=8.355e-09 Dipole=0.7617757,-0.0527701,-0.2998805 Quadrupole=-4.8438177,-1.0591343,5.902952,-1.9361022,-3.5885793,2.3443242 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1788248255 0.2847525705 -2.5455488516 0 -2.9845137095 3.5983739336 0.2505268435 0 1.3696265022 -1.2750032348 1.7063076659 0 -0.6453370349 -2.5452303179 -0.0712257308 0 -0.9534156885 -2.8646455776 1.2148208518 0 -2.822513598 -2.8166761179 -0.0524892474 0 1.1710956814 -0.8972340605 0.3457389896 0 2.5534956769 -0.4545536379 -0.1703854052 0 0.7118525605 -2.1616888133 -0.4280323295 0 3.1326053391 0.7503017376 0.5792046684 0 0.1222543997 0.2358224651 0.2496736677 0 4.5191989823 1.1733000314 0.072282352 0 -0.3643056243 0.8025544574 -0.9375564894 0 -0.3895647083 0.774012885 1.4371609996 0 5.6232757079 0.1387346816 0.3195183906 0 -1.3106060623 1.824826009 -0.9490107136 0 -1.3313328621 1.7951418894 1.461736792 0 -1.777536895 -2.5093061014 -0.8030633216 0 -1.7906296979 2.3127373247 0.2582278097 0 -2.2687881887 -3.0196098874 1.1703866358 0 2.4900333418 -0.2260930646 -1.2367204002 0 3.2147252961 -1.3187170271 -0.0591160427 0 1.3881734144 -2.9760924217 -0.1632086093 0 0.738369445 -2.0134001721 -1.5034254065 0 2.4448334583 1.5963238505 0.4781629738 0 3.1849644404 0.5151628656 1.6465881518 0 4.7949751673 2.1116920737 0.565707527 0 4.460606549 1.3998072446 -0.9997883495 0 0.6292677738 -1.8464535993 1.9746892289 0 -0.0179453074 0.378364929 2.3716160812 0 5.684466311 -0.1199216802 1.3814870496 0 5.449263293 -0.7865757931 -0.2364413746 0 6.5993173775 0.5243724162 0.01244039 0 -1.6634909936 2.2305463804 -1.8867235696 0 -1.7016935307 2.1827952043 2.4016182042 0 -1.786447892 -2.2579117329 -1.8523821471 0 -2.8388206441 -3.2911098249 2.0455032425