Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF8 gas EM64L-G16RevC.01 13-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-2523552/Gau-130431.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523552/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF8/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 CONF8 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 1.743 1.7236 1.4033 0.971 1.3375 1.441 1.3372 1.3131 1.3105 1.3443 1.537 1.5461 1.536 1.5308 1.0904 1.0945 1.0917 1.0855 1.529 1.0913 1.0942 1.3953 1.3945 1.5229 1.0933 1.0909 1.3871 1.3826 1.0794 1.0904 1.0901 1.092 1.3817 1.0806 1.3825 1.0809 1.079 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 37 108.4255 120.1696 109.3372 130.2323 102.9793 102.8302 106.3056 107.886 110.2958 108.5749 112.669 110.8955 115.9644 109.8423 106.137 110.3933 108.0211 105.9049 111.4426 109.102 107.886 108.0958 112.5111 107.6958 117.1074 109.3015 106.9922 109.6987 107.5923 105.4838 125.8744 118.4069 115.7114 114.0953 107.4436 111.0604 108.7543 109.5672 105.5175 122.84 114.5825 122.5749 123.0818 118.5054 118.3929 112.3878 110.9691 111.2714 106.922 107.5589 107.4833 119.4008 120.1009 120.4983 119.1213 120.3177 120.5608 110.3149 123.0948 126.5904 119.5468 120.3436 120.1096 114.5303 121.9236 123.5457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -160.7942 -44.4889 76.7721 175.3146 0.6012 -57.955 61.3308 178.0602 115.5059 -125.2082 -8.4788 -0.9532 179.0405 -174.9641 5.0297 -0.0736 179.7207 0.8415 -179.152 -0.4775 179.732 -55.7003 178.3008 64.2406 -171.5418 62.4593 -51.6009 65.2197 -60.7792 -174.8394 72.2463 -47.636 -166.4248 -172.9392 67.1785 -51.6103 -48.6407 -168.5231 72.6882 -175.6501 5.3779 65.738 -113.234 -56.198 124.83 -81.5814 43.9041 157.6574 44.1383 169.6238 -76.6229 159.5039 -75.0106 38.7427 -61.5223 177.8339 62.9046 173.1903 52.5464 -62.3828 58.9231 -61.7208 -176.65 0.5696 -178.8206 179.566 0.1759 178.8756 0.5278 -0.1999 -178.5477 66.1174 -174.2135 -54.5795 -173.9725 -54.3034 65.3306 -59.1041 60.565 -179.801 -179.5279 0.5269 -0.0913 179.9634 0.1373 -179.7244 178.4869 -1.3748 179.9709 0.0178 -0.084 179.9628 -179.9922 -0.0395 -0.1309 179.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1935.3479970958 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= 2.03D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.95D-07 NBFU= 555 Berny optimization. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00317 0.00446 0.00487 0.00600 0.00739 0.01294 0.01502 0.01563 0.01814 0.02188 0.02251 0.02277 0.02292 0.02318 0.02322 0.02328 0.02467 0.02613 0.02630 0.03197 0.03466 0.03748 0.03916 0.04554 0.04815 0.04864 0.04991 0.05407 0.05481 0.05535 0.05599 0.06477 0.07993 0.08525 0.08723 0.08892 0.09104 0.09579 0.12484 0.12637 0.12799 0.13050 0.15529 0.15948 0.16000 0.16003 0.16007 0.16017 0.16040 0.16066 0.16290 0.18610 0.20050 0.20240 0.21975 0.22449 0.24089 0.24728 0.24998 0.25153 0.25548 0.27043 0.27302 0.27523 0.28194 0.28622 0.29709 0.30092 0.30925 0.32038 0.32586 0.34204 0.34301 0.34347 0.34447 0.34574 0.34619 0.34688 0.34807 0.34829 0.35347 0.35473 0.35731 0.35895 0.35930 0.36135 0.36244 0.36481 0.41134 0.43128 0.43847 0.43972 0.44870 0.46381 0.48009 0.48520 0.49655 0.51175 0.53359 0.53665 0.57054 0.60351 0.63162 0.66173 -2.68495987e-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 3.35338 3.31489 2.69333 1.83866 2.57102 2.74863 2.54862 2.50423 2.49972 2.56560 2.91835 2.93653 2.92203 2.90980 2.06091 2.06921 2.06192 2.05199 2.90766 2.06539 2.07222 2.64991 2.64718 2.89583 2.07104 2.06407 2.63218 2.62447 2.04200 2.06457 2.06628 2.06980 2.62238 2.04263 2.62403 2.04473 2.03903 2.03923 1.88888 2.09862 1.90609 2.27064 1.79320 1.79639 1.84721 1.87443 1.92568 1.89826 1.97661 1.93687 2.02182 1.91133 1.84331 1.93201 1.88348 1.86315 1.94778 1.89759 1.87881 1.87898 1.95569 1.90407 2.04555 1.89261 1.86629 1.91375 1.88190 1.85417 2.19390 2.06757 2.02165 1.99516 1.87531 1.92846 1.90083 1.91052 1.84722 2.14550 1.99751 2.14016 2.14735 2.05708 2.07841 1.95488 1.93631 1.93863 1.87120 1.87932 1.88013 2.07816 2.09939 2.10563 2.07474 2.10694 2.10149 1.92739 2.14215 2.21365 2.08207 2.09686 2.10426 2.00152 2.12533 2.15632 -2.77650 -0.75094 1.36220 3.03453 0.01404 -1.05247 1.01746 3.07790 1.93942 -2.27383 -0.21339 -0.01961 3.12000 -3.02434 0.11528 -0.00439 3.13180 0.01573 -3.12379 -0.00691 3.14018 -0.95681 3.12674 1.12635 -2.96612 1.11743 -0.88297 1.15500 -1.04463 -3.04503 1.24957 -0.83143 -2.92510 -3.04203 1.16015 -0.93351 -0.85651 -2.93751 1.25200 -3.08908 0.06583 1.12722 -2.00106 -1.01358 2.14133 -1.37591 0.80127 2.79406 0.81321 2.99039 -1.30002 2.84621 -1.25980 0.73299 -1.05278 3.11888 1.11147 3.06387 0.95234 -1.05507 1.05227 -1.05926 -3.06667 0.01942 -3.11910 -3.13518 0.00949 3.12104 0.00777 -0.00854 -3.12181 1.14051 -3.05242 -0.96170 -3.04533 -0.95507 1.13565 -1.03331 1.05695 -3.13552 3.14078 -0.00082 -0.00365 3.13793 0.00174 -3.13497 3.11468 -0.02203 3.13866 -0.00376 -0.00292 3.13784 -3.13775 0.00469 -0.00102 3.14142 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 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 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00005 -0.00003 0.00006 -0.00002 -0.00002 0.00005 0.00005 0.00002 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00000 -0.00000 0.00009 -0.00003 -0.00003 -0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00015 0.00019 0.00015 0.00003 -0.00007 0.00002 0.00011 0.00008 0.00015 0.00024 0.00021 0.00013 -0.00006 0.00002 -0.00017 -0.00001 0.00004 -0.00013 0.00007 0.00009 0.00003 -0.00029 -0.00026 -0.00027 -0.00034 -0.00031 -0.00033 -0.00034 -0.00031 -0.00032 0.00008 0.00004 0.00004 0.00016 0.00012 0.00011 0.00016 0.00012 0.00012 0.00007 0.00008 0.00005 0.00006 0.00005 0.00006 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00021 -0.00018 -0.00019 -0.00020 -0.00006 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00016 -0.00022 -0.00021 -0.00018 -0.00024 -0.00023 -0.00022 -0.00028 -0.00027 0.00005 0.00005 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 3.35338 3.31492 2.69331 1.83864 2.57104 2.74861 2.54859 2.50421 2.49973 2.56564 2.91840 2.93645 2.92203 2.90981 2.06091 2.06920 2.06192 2.05199 2.90766 2.06540 2.07222 2.64993 2.64718 2.89583 2.07105 2.06407 2.63218 2.62447 2.04200 2.06457 2.06629 2.06979 2.62239 2.04262 2.62402 2.04473 2.03904 2.03923 1.88893 2.09859 1.90615 2.27062 1.79319 1.79643 1.84726 1.87445 1.92561 1.89827 1.97661 1.93686 2.02179 1.91135 1.84330 1.93199 1.88351 1.86316 1.94776 1.89759 1.87880 1.87907 1.95565 1.90405 2.04555 1.89262 1.86632 1.91374 1.88190 1.85414 2.19394 2.06753 2.02165 1.99518 1.87530 1.92849 1.90079 1.91052 1.84720 2.14553 1.99748 2.14017 2.14735 2.05706 2.07844 1.95488 1.93629 1.93864 1.87116 1.87936 1.88015 2.07814 2.09941 2.10564 2.07474 2.10693 2.10150 1.92733 2.14218 2.21368 2.08206 2.09685 2.10428 2.00149 2.12534 2.15634 -2.77635 -0.75075 1.36236 3.03456 0.01397 -1.05245 1.01757 3.07797 1.93957 -2.27359 -0.21319 -0.01948 3.11994 -3.02432 0.11510 -0.00441 3.13185 0.01559 -3.12372 -0.00682 3.14022 -0.95710 3.12648 1.12607 -2.96646 1.11711 -0.88329 1.15467 -1.04494 -3.04535 1.24966 -0.83138 -2.92505 -3.04187 1.16027 -0.93340 -0.85635 -2.93739 1.25212 -3.08901 0.06591 1.12727 -2.00099 -1.01353 2.14139 -1.37609 0.80108 2.79385 0.81302 2.99019 -1.30023 2.84603 -1.25999 0.73278 -1.05283 3.11886 1.11146 3.06381 0.95232 -1.05508 1.05225 -1.05925 -3.06664 0.01939 -3.11908 -3.13522 0.00950 3.12101 0.00773 -0.00856 -3.12184 1.14035 -3.05264 -0.96191 -3.04551 -0.95531 1.13542 -1.03353 1.05667 -3.13579 3.14082 -0.00078 -0.00365 3.13793 0.00176 -3.13496 3.11470 -0.02201 3.13867 -0.00377 -0.00291 3.13784 -3.13776 0.00468 -0.00103 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001757 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.319784e-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 1.7542 1.4253 0.973 1.3605 1.4545 1.3487 1.3252 1.3228 1.3577 1.5443 1.5539 1.5463 1.5398 1.0906 1.095 1.0911 1.0859 1.5387 1.093 1.0966 1.4023 1.4008 1.5324 1.0959 1.0923 1.3929 1.3888 1.0806 1.0925 1.0934 1.0953 1.3877 1.0809 1.3886 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 37 108.225 120.242 109.2111 130.0978 102.7429 102.9253 105.8374 107.3971 110.3333 108.7625 113.2515 110.9743 115.8415 109.511 105.6138 110.6961 107.9153 106.7507 111.5993 108.7239 107.6477 107.6578 112.0527 109.0954 117.2015 108.4388 106.9307 109.6495 107.8247 106.2361 125.7013 118.4629 115.8318 114.314 107.4476 110.4928 108.9093 109.4647 105.8381 122.9283 114.4491 122.6224 123.0342 117.862 119.0843 112.0065 110.9423 111.0756 107.212 107.6772 107.7237 119.0697 120.2864 120.644 118.8741 120.7186 120.4067 110.4311 122.7362 126.8326 119.2936 120.141 120.5653 114.6787 121.7725 123.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -159.0815 -43.0256 78.0484 173.8656 0.8045 -60.3023 58.2959 176.3505 111.1208 -130.2811 -12.2265 -1.1238 178.7631 -173.282 6.6049 -0.2518 179.4391 0.901 -178.9801 -0.3962 179.9192 -54.821 179.149 64.5349 -169.9462 64.0239 -50.5903 66.1768 -59.8532 -174.4673 71.5952 -47.6372 -167.5956 -174.2956 66.472 -53.4864 -49.0747 -168.3071 71.7345 -176.9911 3.7718 64.5849 -114.6522 -58.0737 122.6892 -78.8336 45.9096 160.0876 46.5934 171.3366 -74.4854 163.0758 -72.181 41.997 -60.3197 178.6986 63.6825 175.5466 54.5649 -60.4512 60.2906 -60.6911 -175.7072 1.1126 -178.7113 -179.6325 0.5436 178.8223 0.4451 -0.4894 -178.8666 65.3463 -174.8907 -55.1012 -174.4844 -54.7215 65.068 -59.2043 60.5587 -179.6518 179.9533 -0.0472 -0.2091 179.7903 0.0995 -179.6208 178.4578 -1.2625 179.8323 -0.2156 -0.1672 179.785 -179.7796 0.2686 -0.0584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0501900671 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2.926802 5.884049 4.867654 5.714375 6.596271 7.275142 3.778401 2.955231 4.691709 2.905080 3.487307 2.190106 3.088306 4.390037 1.092524 3.740946 4.887398 6.199624 4.595640 7.425403 2.279786 3.851800 5.345370 4.368312 3.899457 3.257531 3.076955 2.516935 5.631444 5.037726 0.000000 4.479470 5.870022 5.821498 7.120776 7.824380 8.573750 5.010923 4.214555 6.182202 3.521140 4.512779 2.177535 4.216722 4.974732 1.093427 4.439058 5.176714 7.626166 4.915786 8.626505 3.829951 5.121395 6.820418 6.011710 4.325558 3.773939 2.466958 2.510145 6.632794 5.539753 1.759595 0.000000 4.589534 7.274265 5.514387 6.961167 7.727620 8.732516 4.722714 3.480553 5.760421 2.814861 4.784097 2.180610 4.717687 5.523013 1.095290 5.387354 6.115701 7.650064 6.043313 8.713208 3.057764 4.107490 6.161937 5.548079 3.795165 2.597691 2.535959 3.074943 6.418600 5.921133 1.766350 1.767602 0.000000 2.758126 2.860543 5.863660 5.208508 6.002825 5.485327 4.773765 5.292254 5.205274 5.770463 3.424669 5.038340 2.151075 3.845856 4.736528 1.080912 3.393072 4.859211 2.150158 6.097516 4.834601 6.277745 6.279913 4.901601 6.316864 6.627682 5.897073 4.321049 6.066616 4.926244 4.006040 4.677135 5.705688 0.000000 5.622619 2.876902 4.675418 5.416460 5.207137 5.637132 4.685904 5.654584 5.709897 5.531383 3.427419 4.974693 3.852696 2.152863 5.851913 3.392401 1.082027 5.651600 2.149381 5.331556 6.030399 6.561385 6.525339 6.227975 5.296201 6.600225 5.349472 3.899426 4.666642 2.466922 5.800351 5.871449 6.888731 4.288867 0.000000 3.256994 6.335937 4.857640 2.134727 3.235692 2.150658 3.927494 4.985405 2.878654 6.331399 3.763158 6.716391 3.479501 4.659029 6.839637 4.199467 5.231955 1.079007 5.023894 3.154378 4.780721 5.320126 3.670299 2.564953 6.659707 7.102987 7.765837 6.265767 4.545919 5.255464 5.953962 7.461945 7.489418 4.487697 6.124396 0.000000 6.530538 7.109511 4.680046 3.138259 2.103933 2.151051 4.968175 6.483472 4.471220 7.396241 4.920799 7.966108 5.616659 4.738276 8.815944 6.105238 5.294187 3.138818 5.952500 1.079112 6.973480 6.685899 4.776452 5.199503 7.072755 8.318247 8.718977 7.295152 3.760563 4.585804 8.327425 9.425860 9.573834 6.870108 5.550731 4.167583 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087285 0.2706591 0.1934477 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= 575 574 574 575 575 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 1917.0660965807 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 -0.0498344951 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1901.7111064203 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 -0.0485805464 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1902.5699147660 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 -0.0480251517 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1912.1325734847 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 -0.0492591819 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1920.8544711219 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 -0.0500412189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1919.0101156173 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 -0.0497702728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1919.7518922803 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 -0.0499907959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1920.5761259733 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 -0.0499990461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1921.8740406675 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 -0.0501359085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1921.6962862539 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 -0.0501309136 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1922.1552797837 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 -0.0501880169 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1921.9743626325 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 -0.0501656425 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1922.0535593760 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 -0.0501715795 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1922.0576890268 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 -0.0501723801 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.50D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32218093860 -1703.50845351897 -0.186272580373 -1703.85893352504 -0.350480006067 -1703.88067850074 -0.021744975706 -1703.89792548352 -0.017246982770 -1703.89888110475 -0.000955621238 -1703.89900272651 -0.000121621757 -1703.89901751076 -0.000014784249 -1703.89901836454 -0.000000853778 -1703.89901849533 -0.000000130787 -1703.89901849970 -0.000000004379 -1703.89901850124 -0.000000001539 -1703.89901850139 -0.000000000150 -1703.89901850147 -0.000000000075 -1703.89901850141 0.000000000055 -1703.89901850149 -0.000000000081 -1703.89901850 16 1.698971714583e+03 -7.880545759342e+03 2.542377219228e+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. -8.92392928e-02 -7.31568946e-01 2.42281882e-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 0.003857692 -0.003409802 -0.012979335 -0.007939836 0.012029714 0.000081789 0.003280618 -0.004329369 0.011833943 0.009008770 -0.000109304 -0.007978925 0.007058133 -0.004162812 0.017648244 -0.015176248 0.001023753 -0.003561380 0.001223235 0.002604712 -0.009158908 0.003257514 -0.002273967 -0.003407924 0.006696207 -0.003828374 -0.005073720 0.002666468 -0.001033609 0.002854404 -0.000308647 0.000259277 0.001642578 -0.000823323 0.002654519 0.002163987 -0.001228065 0.001764257 0.003730820 0.000528673 -0.001192623 0.004847619 0.000129794 0.001773839 -0.003400179 -0.001500727 0.002419988 -0.004424636 -0.001040929 0.000788907 0.005442070 0.001246834 0.003387064 -0.017154873 0.003583634 -0.005205371 -0.000144452 -0.012442912 -0.002735425 0.012383172 -0.000797865 0.000452724 -0.000149455 -0.000611050 -0.001001683 0.000933689 0.000098525 0.000172140 0.001827908 -0.000440497 0.001100389 0.000117012 -0.001531405 -0.001010406 0.001000970 0.001718713 -0.000221201 -0.000550494 0.001131299 0.000956821 0.001291635 -0.001301229 -0.000293670 0.000137671 -0.001518794 -0.000856061 0.000525366 0.000627407 -0.001285556 0.000116224 -0.001275194 -0.001008124 -0.000922090 -0.000182087 0.002369524 -0.000227952 0.002108031 -0.000818306 -0.000316619 -0.000083965 0.000250123 -0.000390026 -0.000509377 0.000804017 0.000652737 0.000704048 0.000138346 0.000048026 -0.000213443 -0.000174450 0.000561100 0.017648244 0.004649961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90212734360 -1703.90212858760 -0.000001243996 -1703.90212857150 0.000000016095 -1703.90212860670 -0.000000035194 -1703.90212860750 -0.000000000799 -1703.90212860776 -0.000000000267 -1703.90212860779 -0.000000000026 -1703.90212860769 0.000000000103 -1703.90212860781 -0.000000000127 -1703.90212861 9 1.698392805249e+03 -7.853499163493e+03 2.529196712990e+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) PT153718.700S Tue Jul 13 06:15:39 2021 -4.80223377e-02 -7.30833066e-01 2.43519009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9021286 3.981E-9 7.032E-6 -4.942439,-0.4861958,5.4286349,-2.1426701,-3.9160159,2.8983944 C01 [X(C14H17Cl2N3O1)] 0.7000932 -0.1814546 -0.2695708 -0.000000816 0.000004919 -0.000006863 -0.000004796 0.000006110 -0.000001926 -0.000023179 0.000011820 -0.000005528 -0.000019509 0.000014611 -0.000008860 -0.000002376 -0.000003739 0.000015744 0.000005447 0.000006480 -0.000007044 -0.000003439 -0.000021110 0.000001970 0.000010570 -0.000000927 -0.000010279 -0.000000786 0.000009175 0.000017310 -0.000002105 0.000000256 -0.000002751 0.000002237 -0.000004005 0.000009081 -0.000005058 -0.000005113 -0.000005682 -0.000005214 0.000002352 0.000001203 -0.000000236 0.000000074 0.000004851 0.000009162 -0.000003359 -0.000000463 0.000001007 0.000001492 -0.000012785 -0.000003503 0.000004742 -0.000005758 0.000016686 -0.000009427 -0.000021139 0.000007142 -0.000011268 0.000005794 0.000010704 -0.000007197 0.000019428 0.000003474 -0.000000544 0.000002730 -0.000000704 0.000000988 0.000000321 -0.000002754 -0.000004802 -0.000004912 0.000001319 -0.000002412 0.000004553 0.000000647 0.000000842 0.000002585 0.000000829 0.000000470 0.000004601 0.000002307 0.000001874 0.000000343 0.000000586 0.000004213 0.000001583 0.000007551 -0.000001502 0.000003939 0.000001112 -0.000004958 -0.000000956 -0.000002488 0.000001992 -0.000000503 -0.000004658 0.000002513 -0.000001342 -0.000000972 0.000001994 0.000003015 -0.000000092 -0.000001006 -0.000000029 0.000000510 0.000000071 -0.000000179 0.000001706 0.000004506 -0.000003893 -0.000000311 -0.000000123 0.000001840 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-COPERNICIO PAULAPLA Optimization hexaconazole CONF8 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 CONF8 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/CONF8/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 1.7542 1.4253 0.973 1.3605 1.4545 1.3487 1.3252 1.3228 1.3577 1.5443 1.5539 1.5463 1.5398 1.0906 1.095 1.0911 1.0859 1.5387 1.093 1.0966 1.4023 1.4008 1.5324 1.0959 1.0923 1.3929 1.3888 1.0806 1.0925 1.0934 1.0953 1.3877 1.0809 1.3886 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 37 108.225 120.242 109.2111 130.0978 102.7429 102.9253 105.8374 107.3971 110.3333 108.7625 113.2515 110.9743 115.8415 109.511 105.6138 110.6961 107.9153 106.7507 111.5993 108.7239 107.6477 107.6578 112.0527 109.0954 117.2015 108.4388 106.9307 109.6495 107.8247 106.2361 125.7013 118.4629 115.8318 114.314 107.4476 110.4928 108.9093 109.4647 105.8381 122.9283 114.4491 122.6224 123.0342 117.862 119.0843 112.0065 110.9423 111.0756 107.212 107.6772 107.7237 119.0697 120.2864 120.644 118.8741 120.7186 120.4067 110.4311 122.7362 126.8326 119.2936 120.141 120.5653 114.6787 121.7725 123.548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -159.0815 -43.0256 78.0484 173.8656 0.8045 -60.3023 58.2959 176.3505 111.1208 -130.2811 -12.2265 -1.1238 178.7631 -173.282 6.6049 -0.2518 179.4391 0.901 -178.9801 -0.3962 179.9192 -54.821 179.149 64.5349 -169.9462 64.0239 -50.5903 66.1768 -59.8532 -174.4673 71.5952 -47.6372 -167.5956 -174.2956 66.472 -53.4864 -49.0747 -168.3071 71.7345 -176.9911 3.7718 64.5849 -114.6522 -58.0737 122.6892 -78.8336 45.9096 160.0876 46.5934 171.3366 -74.4854 163.0758 -72.181 41.997 -60.3197 178.6986 63.6825 175.5466 54.5649 -60.4512 60.2906 -60.6911 -175.7072 1.1126 -178.7113 -179.6325 0.5436 178.8223 0.4451 -0.4894 -178.8666 65.3463 -174.8907 -55.1012 -174.4844 -54.7215 65.068 -59.2043 60.5587 -179.6518 179.9533 -0.0472 -0.2091 179.7903 0.0995 -179.6208 178.4578 -1.2625 179.8323 -0.2156 -0.1672 179.785 -179.7796 0.2686 -0.0584 179.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00232 0.00329 0.00383 0.00574 0.00602 0.00885 0.01085 0.01528 0.01727 0.01777 0.01849 0.02127 0.02329 0.02420 0.02539 0.02651 0.02979 0.03254 0.03676 0.03723 0.03890 0.03932 0.04013 0.04315 0.04383 0.04574 0.04629 0.04955 0.05707 0.05874 0.06184 0.07236 0.07239 0.07505 0.07704 0.07952 0.08091 0.08441 0.10529 0.10886 0.11359 0.11622 0.11702 0.11779 0.12065 0.12267 0.12566 0.13024 0.14109 0.14826 0.15928 0.16094 0.17379 0.18106 0.18677 0.19360 0.19712 0.20553 0.20947 0.21945 0.22274 0.23700 0.24119 0.24593 0.25505 0.25950 0.26059 0.26482 0.26911 0.28540 0.29309 0.30588 0.30772 0.32297 0.32338 0.32758 0.32858 0.33254 0.33590 0.33932 0.34065 0.34144 0.34832 0.35284 0.35303 0.36155 0.36465 0.36719 0.36874 0.37105 0.37622 0.39714 0.40089 0.41558 0.43592 0.44714 0.45830 0.46535 0.47722 0.48610 0.50592 0.51478 0.59876 0.62847 Angle between quadratic step and forces= 79.83 degrees. 1 2 0.00067322 0.00000025 0.00000015 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 3.35338 3.31489 2.69333 1.83866 2.57102 2.74863 2.54862 2.50423 2.49972 2.56560 2.91835 2.93653 2.92203 2.90980 2.06091 2.06921 2.06192 2.05199 2.90766 2.06539 2.07222 2.64991 2.64718 2.89583 2.07104 2.06407 2.63218 2.62447 2.04200 2.06457 2.06628 2.06980 2.62238 2.04263 2.62403 2.04473 2.03903 2.03923 1.88888 2.09862 1.90609 2.27064 1.79320 1.79639 1.84721 1.87443 1.92568 1.89826 1.97661 1.93687 2.02182 1.91133 1.84331 1.93201 1.88348 1.86315 1.94778 1.89759 1.87881 1.87898 1.95569 1.90407 2.04555 1.89261 1.86629 1.91375 1.88190 1.85417 2.19390 2.06757 2.02165 1.99516 1.87531 1.92846 1.90083 1.91052 1.84722 2.14550 1.99751 2.14016 2.14735 2.05708 2.07841 1.95488 1.93631 1.93863 1.87120 1.87932 1.88013 2.07816 2.09939 2.10563 2.07474 2.10694 2.10149 1.92739 2.14215 2.21365 2.08207 2.09686 2.10426 2.00152 2.12533 2.15632 -2.77650 -0.75094 1.36220 3.03453 0.01404 -1.05247 1.01746 3.07790 1.93942 -2.27383 -0.21339 -0.01961 3.12000 -3.02434 0.11528 -0.00439 3.13180 0.01573 -3.12379 -0.00691 3.14018 -0.95681 3.12674 1.12635 -2.96612 1.11743 -0.88297 1.15500 -1.04463 -3.04503 1.24957 -0.83143 -2.92510 -3.04203 1.16015 -0.93351 -0.85651 -2.93751 1.25200 -3.08908 0.06583 1.12722 -2.00106 -1.01358 2.14133 -1.37591 0.80127 2.79406 0.81321 2.99039 -1.30002 2.84621 -1.25980 0.73299 -1.05278 3.11888 1.11147 3.06387 0.95234 -1.05507 1.05227 -1.05926 -3.06667 0.01942 -3.11910 -3.13518 0.00949 3.12104 0.00777 -0.00854 -3.12181 1.14051 -3.05242 -0.96170 -3.04533 -0.95507 1.13565 -1.03331 1.05695 -3.13552 3.14078 -0.00082 -0.00365 3.13793 0.00174 -3.13497 3.11468 -0.02203 3.13866 -0.00376 -0.00292 3.13784 -3.13775 0.00469 -0.00102 3.14142 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 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 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 -0.00005 0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00013 0.00020 0.00022 0.00011 -0.00005 -0.00007 0.00005 -0.00003 0.00013 0.00025 0.00017 0.00007 -0.00010 -0.00011 -0.00027 0.00001 0.00003 -0.00006 0.00011 0.00003 0.00001 -0.00044 -0.00040 -0.00041 -0.00052 -0.00048 -0.00049 -0.00055 -0.00051 -0.00052 0.00005 -0.00002 0.00001 0.00013 0.00006 0.00009 0.00011 0.00004 0.00007 0.00005 0.00013 0.00009 0.00018 0.00007 0.00015 -0.00052 -0.00052 -0.00055 -0.00055 -0.00056 -0.00058 -0.00049 -0.00050 -0.00053 -0.00008 -0.00003 -0.00001 -0.00008 -0.00003 -0.00001 -0.00001 0.00004 0.00006 0.00001 0.00008 -0.00008 -0.00001 -0.00009 -0.00011 -0.00001 -0.00003 -0.00021 -0.00030 -0.00029 -0.00025 -0.00033 -0.00032 -0.00030 -0.00038 -0.00037 0.00008 0.00008 0.00002 0.00001 0.00002 0.00003 0.00004 0.00005 -0.00000 -0.00001 0.00000 -0.00000 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-1.30060 2.84572 -1.26030 0.73246 -1.05285 3.11885 1.11146 3.06379 0.95230 -1.05508 1.05226 -1.05922 -3.06661 0.01943 -3.11902 -3.13526 0.00948 3.12095 0.00766 -0.00855 -3.12184 1.14029 -3.05272 -0.96199 -3.04557 -0.95540 1.13533 -1.03361 1.05657 -3.13589 3.14086 -0.00075 -0.00363 3.13794 0.00176 -3.13495 3.11472 -0.02199 3.13866 -0.00377 -0.00291 3.13784 -3.13776 0.00468 -0.00104 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003027 0.000673 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.651664e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1922.0576890268 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 -0.0501723801 0.000000 5.365901 0.000000 4.682123 6.694120 0.000000 3.829906 6.581235 2.974055 0.000000 5.015982 6.838508 2.859693 1.360525 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6.171264 2.119950 1.094978 2.603291 2.146452 3.480339 3.513226 4.233275 4.464816 4.052132 5.568279 5.747140 5.124541 6.200241 5.841159 1.754052 0.000000 4.214975 7.907106 2.523105 2.079677 2.715299 4.215103 2.152649 2.770846 1.091121 4.145084 3.471512 5.287029 4.234972 4.434892 5.848980 5.563649 5.717323 3.264662 6.182535 3.890345 3.190905 2.406357 0.000000 2.582684 6.968457 3.352284 2.062123 3.312916 3.930933 2.204751 2.728252 1.085868 4.237836 2.917618 4.976683 3.080136 4.201377 5.137676 4.393484 5.251205 2.661494 5.317733 4.149179 2.542307 2.857172 1.773375 0.000000 5.218737 7.121367 2.463318 5.141676 5.290103 7.034694 2.747378 2.151778 4.138197 1.092959 3.415016 2.166345 4.459005 3.648950 3.508976 5.428524 4.774285 6.270366 5.549380 6.457469 3.060138 2.537349 4.236315 4.687224 0.000000 5.111270 7.927633 3.738322 5.894561 6.364662 7.931330 3.490924 2.134687 4.611019 1.096570 4.247080 2.145441 4.901319 4.880693 2.805601 5.943881 5.925755 6.947007 6.383740 7.560375 2.570379 2.320283 4.645039 4.811025 1.751349 0.000000 5.451257 6.509439 4.524861 6.742361 7.085358 8.407480 4.312718 3.527380 5.775576 2.140049 4.219429 1.095947 4.702510 4.324045 2.153576 5.222799 4.880519 7.598260 5.294348 8.069768 3.817056 4.272305 6.167550 6.016126 2.428789 2.442797 0.000000 4.133721 4.986055 3.638173 5.393469 5.779610 6.851982 3.183518 2.927488 4.643341 2.176523 2.635563 1.092257 3.067952 2.735364 2.157962 3.541733 3.255301 6.098639 3.613796 6.621362 3.159989 3.937263 5.272857 4.887779 2.511007 3.059340 1.745716 0.000000 5.012597 6.761066 0.972975 2.511259 2.031845 4.121556 1.960974 3.202077 2.421496 3.861663 2.745899 4.759260 4.056905 2.850793 5.843377 5.077923 4.160867 3.736702 5.108331 3.231121 4.054953 3.347639 2.524216 3.481391 3.408610 4.704539 5.418232 4.394737 0.000000 4.923064 4.863724 2.257590 3.831129 3.526447 4.848142 2.673489 3.742232 3.836178 3.768653 2.131855 3.887841 3.354275 1.080577 5.077715 3.845369 2.134342 4.603158 3.368397 4.199274 4.432770 4.443531 4.416560 4.609206 3.326317 4.832464 4.395167 3.089562 2.333198 0.000000 2.926802 5.884049 4.867654 5.714375 6.596271 7.275142 3.778401 2.955231 4.691709 2.905080 3.487307 2.190106 3.088306 4.390037 1.092524 3.740946 4.887398 6.199624 4.595640 7.425403 2.279786 3.851800 5.345370 4.368312 3.899457 3.257531 3.076955 2.516935 5.631444 5.037726 0.000000 4.479470 5.870022 5.821498 7.120776 7.824380 8.573750 5.010923 4.214555 6.182202 3.521140 4.512779 2.177535 4.216722 4.974732 1.093427 4.439058 5.176714 7.626166 4.915786 8.626505 3.829951 5.121395 6.820418 6.011710 4.325558 3.773939 2.466958 2.510145 6.632794 5.539753 1.759595 0.000000 4.589534 7.274265 5.514387 6.961167 7.727620 8.732516 4.722714 3.480553 5.760421 2.814861 4.784097 2.180610 4.717687 5.523013 1.095290 5.387354 6.115701 7.650064 6.043313 8.713208 3.057764 4.107490 6.161937 5.548079 3.795165 2.597691 2.535959 3.074943 6.418600 5.921133 1.766350 1.767602 0.000000 2.758126 2.860543 5.863660 5.208508 6.002825 5.485327 4.773765 5.292254 5.205274 5.770463 3.424669 5.038340 2.151075 3.845856 4.736528 1.080912 3.393072 4.859211 2.150158 6.097516 4.834601 6.277745 6.279913 4.901601 6.316864 6.627682 5.897073 4.321049 6.066616 4.926244 4.006040 4.677135 5.705688 0.000000 5.622619 2.876902 4.675418 5.416460 5.207137 5.637132 4.685904 5.654584 5.709897 5.531383 3.427419 4.974693 3.852696 2.152863 5.851913 3.392401 1.082027 5.651600 2.149381 5.331556 6.030399 6.561385 6.525339 6.227975 5.296201 6.600225 5.349472 3.899426 4.666642 2.466922 5.800351 5.871449 6.888731 4.288867 0.000000 3.256994 6.335937 4.857640 2.134727 3.235692 2.150658 3.927494 4.985405 2.878654 6.331399 3.763158 6.716391 3.479501 4.659029 6.839637 4.199467 5.231955 1.079007 5.023894 3.154378 4.780721 5.320126 3.670299 2.564953 6.659707 7.102987 7.765837 6.265767 4.545919 5.255464 5.953962 7.461945 7.489418 4.487697 6.124396 0.000000 6.530538 7.109511 4.680046 3.138259 2.103933 2.151051 4.968175 6.483472 4.471220 7.396241 4.920799 7.966108 5.616659 4.738276 8.815944 6.105238 5.294187 3.138818 5.952500 1.079112 6.973480 6.685899 4.776452 5.199503 7.072755 8.318247 8.718977 7.295152 3.760563 4.585804 8.327425 9.425860 9.573834 6.870108 5.550731 4.167583 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087285 0.2706591 0.1934477 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.50D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90212860782 -1703.90212861 1 1.698392805584e+03 -7.853499162492e+03 2.529196711653e+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. 11426 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= 850000000 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 83.30% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 2.14D+02 5.85D+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= 5.52D+01 1.33D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 5.83D-01 5.88D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 3.46D-03 4.18D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 7.81D-06 2.28D-04. 104 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.16D-08 7.31D-06. 38 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.46D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.93D-14 8.30D-09. 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 205.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.281 -14.895 223.296 -4.016 -6.049 192.693 273.578 -38.501 332.449 -13.095 -11.073 343.714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106498.100S Tue Jul 13 08:06:54 2021 -4.80223684e-02 -7.30832886e-01 2.43519385e-01 2.00281306e+02 -1.48946827e+01 2.23296048e+02 -4.01602144e+00 -6.04866038e+00 1.92693131e+02 -5.3142 -4.6015 -2.1704 0.0011 0.0022 0.0028 21.7938 29.7542 40.4684 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 21.7424 29.7470 40.4619 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0.0597252 -0.0088242 0.2716794 0.1115235 0.0058067 -0.0029993 0.0141498 0.1149937 0.0206951 0.0007084 0.0236544 0.0252456 -0.0129144 -0.0415257 -0.0781169 -0.040125 0.0225116 -0.0547783 -0.0769538 -0.03355 -0.0435043 0.0638569 0.0286459 0.0075954 -0.0236188 -0.1682724 0.0482791 0.0072527 0.0131411 0.0419884 -0.159226 0.0264499 0.0873981 0.0809051 0.0500567 -0.0221675 0.0428729 0.0058896 0.0260935 0.115433 0.0273122 -0.0071597 0.0266719 0.083728 0.0205044 -0.0085359 0.0261953 0.0388343 0.101772 0.043445 0.034171 0.0413625 0.0702697 -0.0339341 0.0348454 -0.0368732 0.0139228 0.0882977 0.0216018 0.0409999 0.0153901 0.159129 0.0453529 0.0438154 0.0419483 0.0480139 0.0608683 -0.0136498 0.034593 -0.0001251 0.1311184 0.0208654 0.035304 0.0305036 0.0251096 212.150401|-19.1628375|210.6147651|-7.1275402|-1.842444|193.5053188 -0.000000814 0.000004916 -0.000006871 -0.000004795 0.000006110 -0.000001928 -0.000023167 0.000011822 -0.000005524 -0.000019516 0.000014628 -0.000008875 -0.000002359 -0.000003748 0.000015738 0.000005455 0.000006481 -0.000007050 -0.000003440 -0.000021101 0.000001960 0.000010577 -0.000000925 -0.000010278 -0.000000803 0.000009163 0.000017310 -0.000002105 0.000000257 -0.000002752 0.000002248 -0.000004013 0.000009108 -0.000005058 -0.000005114 -0.000005682 -0.000005219 0.000002355 0.000001185 -0.000000245 0.000000085 0.000004844 0.000009162 -0.000003360 -0.000000463 0.000000995 0.000001504 -0.000012779 -0.000003511 0.000004755 -0.000005769 0.000016700 -0.000009432 -0.000021132 0.000007152 -0.000011282 0.000005808 0.000010686 -0.000007193 0.000019425 0.000003475 -0.000000544 0.000002729 -0.000000702 0.000000984 0.000000322 -0.000002752 -0.000004802 -0.000004910 0.000001320 -0.000002413 0.000004560 0.000000646 0.000000841 0.000002589 0.000000831 0.000000469 0.000004600 0.000002309 0.000001874 0.000000345 0.000000584 0.000004213 0.000001584 0.000007541 -0.000001508 0.000003943 0.000001113 -0.000004960 -0.000000954 -0.000002490 0.000001991 -0.000000505 -0.000004658 0.000002515 -0.000001341 -0.000000970 0.000001992 0.000003015 -0.000000091 -0.000001006 -0.000000033 0.000000513 0.000000068 -0.000000185 0.000001704 0.000004502 -0.000003880 -0.000000315 -0.000000125 0.000001846 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 13-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/CONF8/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 CONF8 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 1922.0576890268 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 -0.0501723801 0.000000 5.365901 0.000000 4.682123 6.694120 0.000000 3.829906 6.581235 2.974055 0.000000 5.015982 6.838508 2.859693 1.360525 0.000000 4.954525 6.416259 4.801306 2.194137 2.258702 0.000000 3.277679 6.121244 1.425250 2.488851 3.023253 4.447152 0.000000 3.449337 6.887067 2.370157 3.819748 4.474759 5.870257 1.544325 0.000000 3.273342 6.880154 2.402180 1.454511 2.441309 3.614064 1.553942 2.518620 0.000000 4.466046 6.939299 2.897287 5.092136 5.514815 7.033770 2.613226 1.539802 3.933686 0.000000 2.796536 4.577411 2.440052 2.887910 3.403308 4.229709 1.546269 2.580940 2.554575 3.214683 0.000000 4.371353 6.000365 3.875264 5.798358 6.269608 7.479933 3.401870 2.627649 4.810856 1.538666 3.288193 0.000000 1.774530 4.011238 3.781655 3.456981 4.278310 4.441355 2.624492 3.281637 3.191495 3.977830 1.402270 3.699330 0.000000 4.053177 4.014203 2.712482 3.627667 3.653727 4.543053 2.533359 3.599991 3.636708 3.784521 1.400828 3.650328 2.374979 0.000000 3.953707 6.185952 4.992516 6.351437 7.081522 7.980749 4.153760 3.191973 5.293720 2.580196 3.929453 1.532409 3.806236 4.584771 0.000000 2.671166 2.717519 4.881548 4.500721 5.167605 4.947134 3.903160 4.564508 4.500991 5.000934 2.452031 4.361576 1.392892 2.764977 4.367086 0.000000 4.540971 2.729727 4.094846 4.633523 4.653896 5.039223 3.840367 4.800791 4.829918 4.845654 2.451983 4.320322 2.770681 1.388807 5.070917 2.411149 0.000000 3.802370 6.311364 4.211144 1.348672 2.208504 1.322797 3.550817 4.830926 2.541949 6.115917 3.481655 6.604900 3.584638 4.176546 6.968831 4.350751 4.856237 0.000000 3.980979 1.754164 4.994442 4.994085 5.318705 5.221254 4.367296 5.184066 5.171527 5.359706 2.823285 4.628765 2.396701 2.391525 4.961948 1.387704 1.388577 4.924252 0.000000 5.517791 6.711349 4.071872 2.098214 1.325181 1.357659 4.123897 5.623289 3.488473 6.656010 4.121019 7.239677 4.742283 4.197902 7.981325 5.359233 4.875319 2.096771 5.411675 0.000000 2.703815 6.802433 3.321758 4.084423 4.994473 6.031921 2.167797 1.090589 2.774349 2.178837 2.820186 2.811453 3.027454 4.043988 2.812141 4.296576 5.074405 4.866769 5.164578 6.026537 0.000000 4.188358 7.924885 2.590894 3.999559 4.600191 6.171264 2.119950 1.094978 2.603291 2.146452 3.480339 3.513226 4.233275 4.464816 4.052132 5.568279 5.747140 5.124541 6.200241 5.841159 1.754052 0.000000 4.214975 7.907106 2.523105 2.079677 2.715299 4.215103 2.152649 2.770846 1.091121 4.145084 3.471512 5.287029 4.234972 4.434892 5.848980 5.563649 5.717323 3.264662 6.182535 3.890345 3.190905 2.406357 0.000000 2.582684 6.968457 3.352284 2.062123 3.312916 3.930933 2.204751 2.728252 1.085868 4.237836 2.917618 4.976683 3.080136 4.201377 5.137676 4.393484 5.251205 2.661494 5.317733 4.149179 2.542307 2.857172 1.773375 0.000000 5.218737 7.121367 2.463318 5.141676 5.290103 7.034694 2.747378 2.151778 4.138197 1.092959 3.415016 2.166345 4.459005 3.648950 3.508976 5.428524 4.774285 6.270366 5.549380 6.457469 3.060138 2.537349 4.236315 4.687224 0.000000 5.111270 7.927633 3.738322 5.894561 6.364662 7.931330 3.490924 2.134687 4.611019 1.096570 4.247080 2.145441 4.901319 4.880693 2.805601 5.943881 5.925755 6.947007 6.383740 7.560375 2.570379 2.320283 4.645039 4.811025 1.751349 0.000000 5.451257 6.509439 4.524861 6.742361 7.085358 8.407480 4.312718 3.527380 5.775576 2.140049 4.219429 1.095947 4.702510 4.324045 2.153576 5.222799 4.880519 7.598260 5.294348 8.069768 3.817056 4.272305 6.167550 6.016126 2.428789 2.442797 0.000000 4.133721 4.986055 3.638173 5.393469 5.779610 6.851982 3.183518 2.927488 4.643341 2.176523 2.635563 1.092257 3.067952 2.735364 2.157962 3.541733 3.255301 6.098639 3.613796 6.621362 3.159989 3.937263 5.272857 4.887779 2.511007 3.059340 1.745716 0.000000 5.012597 6.761066 0.972975 2.511259 2.031845 4.121556 1.960974 3.202077 2.421496 3.861663 2.745899 4.759260 4.056905 2.850793 5.843377 5.077923 4.160867 3.736702 5.108331 3.231121 4.054953 3.347639 2.524216 3.481391 3.408610 4.704539 5.418232 4.394737 0.000000 4.923064 4.863724 2.257590 3.831129 3.526447 4.848142 2.673489 3.742232 3.836178 3.768653 2.131855 3.887841 3.354275 1.080577 5.077715 3.845369 2.134342 4.603158 3.368397 4.199274 4.432770 4.443531 4.416560 4.609206 3.326317 4.832464 4.395167 3.089562 2.333198 0.000000 2.926802 5.884049 4.867654 5.714375 6.596271 7.275142 3.778401 2.955231 4.691709 2.905080 3.487307 2.190106 3.088306 4.390037 1.092524 3.740946 4.887398 6.199624 4.595640 7.425403 2.279786 3.851800 5.345370 4.368312 3.899457 3.257531 3.076955 2.516935 5.631444 5.037726 0.000000 4.479470 5.870022 5.821498 7.120776 7.824380 8.573750 5.010923 4.214555 6.182202 3.521140 4.512779 2.177535 4.216722 4.974732 1.093427 4.439058 5.176714 7.626166 4.915786 8.626505 3.829951 5.121395 6.820418 6.011710 4.325558 3.773939 2.466958 2.510145 6.632794 5.539753 1.759595 0.000000 4.589534 7.274265 5.514387 6.961167 7.727620 8.732516 4.722714 3.480553 5.760421 2.814861 4.784097 2.180610 4.717687 5.523013 1.095290 5.387354 6.115701 7.650064 6.043313 8.713208 3.057764 4.107490 6.161937 5.548079 3.795165 2.597691 2.535959 3.074943 6.418600 5.921133 1.766350 1.767602 0.000000 2.758126 2.860543 5.863660 5.208508 6.002825 5.485327 4.773765 5.292254 5.205274 5.770463 3.424669 5.038340 2.151075 3.845856 4.736528 1.080912 3.393072 4.859211 2.150158 6.097516 4.834601 6.277745 6.279913 4.901601 6.316864 6.627682 5.897073 4.321049 6.066616 4.926244 4.006040 4.677135 5.705688 0.000000 5.622619 2.876902 4.675418 5.416460 5.207137 5.637132 4.685904 5.654584 5.709897 5.531383 3.427419 4.974693 3.852696 2.152863 5.851913 3.392401 1.082027 5.651600 2.149381 5.331556 6.030399 6.561385 6.525339 6.227975 5.296201 6.600225 5.349472 3.899426 4.666642 2.466922 5.800351 5.871449 6.888731 4.288867 0.000000 3.256994 6.335937 4.857640 2.134727 3.235692 2.150658 3.927494 4.985405 2.878654 6.331399 3.763158 6.716391 3.479501 4.659029 6.839637 4.199467 5.231955 1.079007 5.023894 3.154378 4.780721 5.320126 3.670299 2.564953 6.659707 7.102987 7.765837 6.265767 4.545919 5.255464 5.953962 7.461945 7.489418 4.487697 6.124396 0.000000 6.530538 7.109511 4.680046 3.138259 2.103933 2.151051 4.968175 6.483472 4.471220 7.396241 4.920799 7.966108 5.616659 4.738276 8.815944 6.105238 5.294187 3.138818 5.952500 1.079112 6.973480 6.685899 4.776452 5.199503 7.072755 8.318247 8.718977 7.295152 3.760563 4.585804 8.327425 9.425860 9.573834 6.870108 5.550731 4.167583 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087285 0.2706591 0.1934477 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.50D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90212860786 -1703.90212861 1 1.698392805096e+03 -7.853499163258e+03 2.529196712908e+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. PT828.100S Tue Jul 13 08:07:48 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9021286 RMSD=6.983e-09 Dipole=0.7000934,-0.1814549,-0.2695707 Quadrupole=-4.9424391,-0.4861955,5.4286345,-2.1426695,-3.9160164,2.8983914 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5042175718 0.134894737 -2.4827557395 0 -2.1984108965 3.834083633 0.3109319844 0 1.2711049988 -1.7060385373 1.7534129857 0 -0.8381127956 -2.5886235248 -0.1484938032 0 -1.2512745532 -2.8909723882 1.112025877 0 -3.0292816526 -2.5054079716 -0.2265419372 0 1.1936050224 -1.260580576 0.4017845271 0 2.6527254012 -1.0408601146 -0.053879672 0 0.5777422282 -2.4168918267 -0.4339155039 0 3.4957101486 -0.0986607184 0.8251119656 0 0.3253480394 0.0152740703 0.3054893741 0 3.2823323513 1.4139176091 0.6405284938 0 -0.0121056421 0.6880752654 -0.8776520331 0 -0.1680490938 0.5779972912 1.4896437391 0 3.5855591595 1.9262094183 -0.7715220041 0 -0.7793245501 1.8505815179 -0.8877429588 0 -0.9362831007 1.7346880961 1.5154988174 0 -1.9157444303 -2.3489812025 -0.9232172876 0 -1.2354557407 2.3678708745 0.3164485475 0 -2.5710901966 -2.8304029608 1.0094506594 0 2.663964776 -0.7110676592 -1.0933481812 0 3.1206045014 -2.0305950428 -0.0317328322 0 1.1029306372 -3.3350155084 -0.1660162232 0 0.6801646583 -2.2476809529 -1.5016174591 0 3.3354817073 -0.3673313423 1.8723477414 0 4.548380953 -0.3178742324 0.6099488076 0 3.9377159829 1.9275931313 1.3530656447 0 2.2634388711 1.6930248585 0.9179819171 0 0.4411752443 -2.1650976049 1.9705788261 0 0.0879351695 0.0964902782 2.4225266622 0 2.8940830813 1.5180323781 -1.5123734059 0 3.5035709009 3.0155657193 -0.8180438714 0 4.6010609325 1.6548114382 -1.0793506733 0 -1.0143597765 2.3405158003 -1.8221372357 0 -1.2931317955 2.1403662843 2.4529774978 0 -1.8367485112 -2.068958878 -1.9622569174 0 -3.2162251298 -3.031640029 1.8507521967 Gaussian 16 13-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/CONF8/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 CONF8 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 1922.0576890268 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 -0.0501723801 0.000000 5.365901 0.000000 4.682123 6.694120 0.000000 3.829906 6.581235 2.974055 0.000000 5.015982 6.838508 2.859693 1.360525 0.000000 4.954525 6.416259 4.801306 2.194137 2.258702 0.000000 3.277679 6.121244 1.425250 2.488851 3.023253 4.447152 0.000000 3.449337 6.887067 2.370157 3.819748 4.474759 5.870257 1.544325 0.000000 3.273342 6.880154 2.402180 1.454511 2.441309 3.614064 1.553942 2.518620 0.000000 4.466046 6.939299 2.897287 5.092136 5.514815 7.033770 2.613226 1.539802 3.933686 0.000000 2.796536 4.577411 2.440052 2.887910 3.403308 4.229709 1.546269 2.580940 2.554575 3.214683 0.000000 4.371353 6.000365 3.875264 5.798358 6.269608 7.479933 3.401870 2.627649 4.810856 1.538666 3.288193 0.000000 1.774530 4.011238 3.781655 3.456981 4.278310 4.441355 2.624492 3.281637 3.191495 3.977830 1.402270 3.699330 0.000000 4.053177 4.014203 2.712482 3.627667 3.653727 4.543053 2.533359 3.599991 3.636708 3.784521 1.400828 3.650328 2.374979 0.000000 3.953707 6.185952 4.992516 6.351437 7.081522 7.980749 4.153760 3.191973 5.293720 2.580196 3.929453 1.532409 3.806236 4.584771 0.000000 2.671166 2.717519 4.881548 4.500721 5.167605 4.947134 3.903160 4.564508 4.500991 5.000934 2.452031 4.361576 1.392892 2.764977 4.367086 0.000000 4.540971 2.729727 4.094846 4.633523 4.653896 5.039223 3.840367 4.800791 4.829918 4.845654 2.451983 4.320322 2.770681 1.388807 5.070917 2.411149 0.000000 3.802370 6.311364 4.211144 1.348672 2.208504 1.322797 3.550817 4.830926 2.541949 6.115917 3.481655 6.604900 3.584638 4.176546 6.968831 4.350751 4.856237 0.000000 3.980979 1.754164 4.994442 4.994085 5.318705 5.221254 4.367296 5.184066 5.171527 5.359706 2.823285 4.628765 2.396701 2.391525 4.961948 1.387704 1.388577 4.924252 0.000000 5.517791 6.711349 4.071872 2.098214 1.325181 1.357659 4.123897 5.623289 3.488473 6.656010 4.121019 7.239677 4.742283 4.197902 7.981325 5.359233 4.875319 2.096771 5.411675 0.000000 2.703815 6.802433 3.321758 4.084423 4.994473 6.031921 2.167797 1.090589 2.774349 2.178837 2.820186 2.811453 3.027454 4.043988 2.812141 4.296576 5.074405 4.866769 5.164578 6.026537 0.000000 4.188358 7.924885 2.590894 3.999559 4.600191 6.171264 2.119950 1.094978 2.603291 2.146452 3.480339 3.513226 4.233275 4.464816 4.052132 5.568279 5.747140 5.124541 6.200241 5.841159 1.754052 0.000000 4.214975 7.907106 2.523105 2.079677 2.715299 4.215103 2.152649 2.770846 1.091121 4.145084 3.471512 5.287029 4.234972 4.434892 5.848980 5.563649 5.717323 3.264662 6.182535 3.890345 3.190905 2.406357 0.000000 2.582684 6.968457 3.352284 2.062123 3.312916 3.930933 2.204751 2.728252 1.085868 4.237836 2.917618 4.976683 3.080136 4.201377 5.137676 4.393484 5.251205 2.661494 5.317733 4.149179 2.542307 2.857172 1.773375 0.000000 5.218737 7.121367 2.463318 5.141676 5.290103 7.034694 2.747378 2.151778 4.138197 1.092959 3.415016 2.166345 4.459005 3.648950 3.508976 5.428524 4.774285 6.270366 5.549380 6.457469 3.060138 2.537349 4.236315 4.687224 0.000000 5.111270 7.927633 3.738322 5.894561 6.364662 7.931330 3.490924 2.134687 4.611019 1.096570 4.247080 2.145441 4.901319 4.880693 2.805601 5.943881 5.925755 6.947007 6.383740 7.560375 2.570379 2.320283 4.645039 4.811025 1.751349 0.000000 5.451257 6.509439 4.524861 6.742361 7.085358 8.407480 4.312718 3.527380 5.775576 2.140049 4.219429 1.095947 4.702510 4.324045 2.153576 5.222799 4.880519 7.598260 5.294348 8.069768 3.817056 4.272305 6.167550 6.016126 2.428789 2.442797 0.000000 4.133721 4.986055 3.638173 5.393469 5.779610 6.851982 3.183518 2.927488 4.643341 2.176523 2.635563 1.092257 3.067952 2.735364 2.157962 3.541733 3.255301 6.098639 3.613796 6.621362 3.159989 3.937263 5.272857 4.887779 2.511007 3.059340 1.745716 0.000000 5.012597 6.761066 0.972975 2.511259 2.031845 4.121556 1.960974 3.202077 2.421496 3.861663 2.745899 4.759260 4.056905 2.850793 5.843377 5.077923 4.160867 3.736702 5.108331 3.231121 4.054953 3.347639 2.524216 3.481391 3.408610 4.704539 5.418232 4.394737 0.000000 4.923064 4.863724 2.257590 3.831129 3.526447 4.848142 2.673489 3.742232 3.836178 3.768653 2.131855 3.887841 3.354275 1.080577 5.077715 3.845369 2.134342 4.603158 3.368397 4.199274 4.432770 4.443531 4.416560 4.609206 3.326317 4.832464 4.395167 3.089562 2.333198 0.000000 2.926802 5.884049 4.867654 5.714375 6.596271 7.275142 3.778401 2.955231 4.691709 2.905080 3.487307 2.190106 3.088306 4.390037 1.092524 3.740946 4.887398 6.199624 4.595640 7.425403 2.279786 3.851800 5.345370 4.368312 3.899457 3.257531 3.076955 2.516935 5.631444 5.037726 0.000000 4.479470 5.870022 5.821498 7.120776 7.824380 8.573750 5.010923 4.214555 6.182202 3.521140 4.512779 2.177535 4.216722 4.974732 1.093427 4.439058 5.176714 7.626166 4.915786 8.626505 3.829951 5.121395 6.820418 6.011710 4.325558 3.773939 2.466958 2.510145 6.632794 5.539753 1.759595 0.000000 4.589534 7.274265 5.514387 6.961167 7.727620 8.732516 4.722714 3.480553 5.760421 2.814861 4.784097 2.180610 4.717687 5.523013 1.095290 5.387354 6.115701 7.650064 6.043313 8.713208 3.057764 4.107490 6.161937 5.548079 3.795165 2.597691 2.535959 3.074943 6.418600 5.921133 1.766350 1.767602 0.000000 2.758126 2.860543 5.863660 5.208508 6.002825 5.485327 4.773765 5.292254 5.205274 5.770463 3.424669 5.038340 2.151075 3.845856 4.736528 1.080912 3.393072 4.859211 2.150158 6.097516 4.834601 6.277745 6.279913 4.901601 6.316864 6.627682 5.897073 4.321049 6.066616 4.926244 4.006040 4.677135 5.705688 0.000000 5.622619 2.876902 4.675418 5.416460 5.207137 5.637132 4.685904 5.654584 5.709897 5.531383 3.427419 4.974693 3.852696 2.152863 5.851913 3.392401 1.082027 5.651600 2.149381 5.331556 6.030399 6.561385 6.525339 6.227975 5.296201 6.600225 5.349472 3.899426 4.666642 2.466922 5.800351 5.871449 6.888731 4.288867 0.000000 3.256994 6.335937 4.857640 2.134727 3.235692 2.150658 3.927494 4.985405 2.878654 6.331399 3.763158 6.716391 3.479501 4.659029 6.839637 4.199467 5.231955 1.079007 5.023894 3.154378 4.780721 5.320126 3.670299 2.564953 6.659707 7.102987 7.765837 6.265767 4.545919 5.255464 5.953962 7.461945 7.489418 4.487697 6.124396 0.000000 6.530538 7.109511 4.680046 3.138259 2.103933 2.151051 4.968175 6.483472 4.471220 7.396241 4.920799 7.966108 5.616659 4.738276 8.815944 6.105238 5.294187 3.138818 5.952500 1.079112 6.973480 6.685899 4.776452 5.199503 7.072755 8.318247 8.718977 7.295152 3.760563 4.585804 8.327425 9.425860 9.573834 6.870108 5.550731 4.167583 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087285 0.2706591 0.1934477 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.50D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90212860787 -1703.90212861 1 1.698392805096e+03 -7.853499163258e+03 2.529196712908e+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 4.9756 249.19 0.0027 0.000 81 83 0.22046 81 84 0.32560 82 83 0.49079 82 84 -0.30687 -1703.71927952 2 Singlet-A 5.4953 225.62 0.0856 0.000 81 83 -0.26942 81 84 0.15569 82 83 0.35043 82 84 0.51336 3 Singlet-A 5.6258 220.38 0.0006 0.000 82 85 0.22892 82 86 0.65011 4 Singlet-A 5.7908 214.11 0.0115 0.000 80 83 0.62830 80 84 0.10412 81 83 0.25726 5 Singlet-A 5.8399 212.30 0.0126 0.000 82 85 0.64518 82 86 -0.22453 6 Singlet-A 5.8679 211.29 0.0107 0.000 80 84 0.60850 81 84 0.24273 82 83 -0.12159 82 85 0.12261 7 Singlet-A 5.9523 208.30 0.0006 0.000 80 86 -0.13405 81 85 0.20948 81 86 0.63828 8 Singlet-A 6.0247 205.79 0.0265 0.000 78 83 0.35000 79 83 0.55024 79 84 0.10887 81 83 0.16407 9 Singlet-A 6.0683 204.31 0.0162 0.000 78 83 0.10780 78 84 -0.15649 78 85 0.50257 78 86 -0.11826 79 85 -0.35670 80 85 0.10021 81 84 -0.10302 81 85 0.12228 10 Singlet-A 6.0848 203.76 0.0234 0.000 78 84 0.29687 78 85 0.10735 79 83 -0.11763 79 84 0.50629 81 84 0.27160 82 83 -0.14183 PT46136.300S Tue Jul 13 08:55:55 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9021286 RMSD=7.168e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5042175718 0.134894737 -2.4827557395 0 -2.1984108965 3.834083633 0.3109319844 0 1.2711049988 -1.7060385373 1.7534129857 0 -0.8381127956 -2.5886235248 -0.1484938032 0 -1.2512745532 -2.8909723882 1.112025877 0 -3.0292816526 -2.5054079716 -0.2265419372 0 1.1936050224 -1.260580576 0.4017845271 0 2.6527254012 -1.0408601146 -0.053879672 0 0.5777422282 -2.4168918267 -0.4339155039 0 3.4957101486 -0.0986607184 0.8251119656 0 0.3253480394 0.0152740703 0.3054893741 0 3.2823323513 1.4139176091 0.6405284938 0 -0.0121056421 0.6880752654 -0.8776520331 0 -0.1680490938 0.5779972912 1.4896437391 0 3.5855591595 1.9262094183 -0.7715220041 0 -0.7793245501 1.8505815179 -0.8877429588 0 -0.9362831007 1.7346880961 1.5154988174 0 -1.9157444303 -2.3489812025 -0.9232172876 0 -1.2354557407 2.3678708745 0.3164485475 0 -2.5710901966 -2.8304029608 1.0094506594 0 2.663964776 -0.7110676592 -1.0933481812 0 3.1206045014 -2.0305950428 -0.0317328322 0 1.1029306372 -3.3350155084 -0.1660162232 0 0.6801646583 -2.2476809529 -1.5016174591 0 3.3354817073 -0.3673313423 1.8723477414 0 4.548380953 -0.3178742324 0.6099488076 0 3.9377159829 1.9275931313 1.3530656447 0 2.2634388711 1.6930248585 0.9179819171 0 0.4411752443 -2.1650976049 1.9705788261 0 0.0879351695 0.0964902782 2.4225266622 0 2.8940830813 1.5180323781 -1.5123734059 0 3.5035709009 3.0155657193 -0.8180438714 0 4.6010609325 1.6548114382 -1.0793506733 0 -1.0143597765 2.3405158003 -1.8221372357 0 -1.2931317955 2.1403662843 2.4529774978 0 -1.8367485112 -2.068958878 -1.9622569174 0 -3.2162251298 -3.031640029 1.8507521967 Gaussian 16 13-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/CONF8/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 CONF8 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 1922.0576890268 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 -0.0501723801 0.000000 5.365901 0.000000 4.682123 6.694120 0.000000 3.829906 6.581235 2.974055 0.000000 5.015982 6.838508 2.859693 1.360525 0.000000 4.954525 6.416259 4.801306 2.194137 2.258702 0.000000 3.277679 6.121244 1.425250 2.488851 3.023253 4.447152 0.000000 3.449337 6.887067 2.370157 3.819748 4.474759 5.870257 1.544325 0.000000 3.273342 6.880154 2.402180 1.454511 2.441309 3.614064 1.553942 2.518620 0.000000 4.466046 6.939299 2.897287 5.092136 5.514815 7.033770 2.613226 1.539802 3.933686 0.000000 2.796536 4.577411 2.440052 2.887910 3.403308 4.229709 1.546269 2.580940 2.554575 3.214683 0.000000 4.371353 6.000365 3.875264 5.798358 6.269608 7.479933 3.401870 2.627649 4.810856 1.538666 3.288193 0.000000 1.774530 4.011238 3.781655 3.456981 4.278310 4.441355 2.624492 3.281637 3.191495 3.977830 1.402270 3.699330 0.000000 4.053177 4.014203 2.712482 3.627667 3.653727 4.543053 2.533359 3.599991 3.636708 3.784521 1.400828 3.650328 2.374979 0.000000 3.953707 6.185952 4.992516 6.351437 7.081522 7.980749 4.153760 3.191973 5.293720 2.580196 3.929453 1.532409 3.806236 4.584771 0.000000 2.671166 2.717519 4.881548 4.500721 5.167605 4.947134 3.903160 4.564508 4.500991 5.000934 2.452031 4.361576 1.392892 2.764977 4.367086 0.000000 4.540971 2.729727 4.094846 4.633523 4.653896 5.039223 3.840367 4.800791 4.829918 4.845654 2.451983 4.320322 2.770681 1.388807 5.070917 2.411149 0.000000 3.802370 6.311364 4.211144 1.348672 2.208504 1.322797 3.550817 4.830926 2.541949 6.115917 3.481655 6.604900 3.584638 4.176546 6.968831 4.350751 4.856237 0.000000 3.980979 1.754164 4.994442 4.994085 5.318705 5.221254 4.367296 5.184066 5.171527 5.359706 2.823285 4.628765 2.396701 2.391525 4.961948 1.387704 1.388577 4.924252 0.000000 5.517791 6.711349 4.071872 2.098214 1.325181 1.357659 4.123897 5.623289 3.488473 6.656010 4.121019 7.239677 4.742283 4.197902 7.981325 5.359233 4.875319 2.096771 5.411675 0.000000 2.703815 6.802433 3.321758 4.084423 4.994473 6.031921 2.167797 1.090589 2.774349 2.178837 2.820186 2.811453 3.027454 4.043988 2.812141 4.296576 5.074405 4.866769 5.164578 6.026537 0.000000 4.188358 7.924885 2.590894 3.999559 4.600191 6.171264 2.119950 1.094978 2.603291 2.146452 3.480339 3.513226 4.233275 4.464816 4.052132 5.568279 5.747140 5.124541 6.200241 5.841159 1.754052 0.000000 4.214975 7.907106 2.523105 2.079677 2.715299 4.215103 2.152649 2.770846 1.091121 4.145084 3.471512 5.287029 4.234972 4.434892 5.848980 5.563649 5.717323 3.264662 6.182535 3.890345 3.190905 2.406357 0.000000 2.582684 6.968457 3.352284 2.062123 3.312916 3.930933 2.204751 2.728252 1.085868 4.237836 2.917618 4.976683 3.080136 4.201377 5.137676 4.393484 5.251205 2.661494 5.317733 4.149179 2.542307 2.857172 1.773375 0.000000 5.218737 7.121367 2.463318 5.141676 5.290103 7.034694 2.747378 2.151778 4.138197 1.092959 3.415016 2.166345 4.459005 3.648950 3.508976 5.428524 4.774285 6.270366 5.549380 6.457469 3.060138 2.537349 4.236315 4.687224 0.000000 5.111270 7.927633 3.738322 5.894561 6.364662 7.931330 3.490924 2.134687 4.611019 1.096570 4.247080 2.145441 4.901319 4.880693 2.805601 5.943881 5.925755 6.947007 6.383740 7.560375 2.570379 2.320283 4.645039 4.811025 1.751349 0.000000 5.451257 6.509439 4.524861 6.742361 7.085358 8.407480 4.312718 3.527380 5.775576 2.140049 4.219429 1.095947 4.702510 4.324045 2.153576 5.222799 4.880519 7.598260 5.294348 8.069768 3.817056 4.272305 6.167550 6.016126 2.428789 2.442797 0.000000 4.133721 4.986055 3.638173 5.393469 5.779610 6.851982 3.183518 2.927488 4.643341 2.176523 2.635563 1.092257 3.067952 2.735364 2.157962 3.541733 3.255301 6.098639 3.613796 6.621362 3.159989 3.937263 5.272857 4.887779 2.511007 3.059340 1.745716 0.000000 5.012597 6.761066 0.972975 2.511259 2.031845 4.121556 1.960974 3.202077 2.421496 3.861663 2.745899 4.759260 4.056905 2.850793 5.843377 5.077923 4.160867 3.736702 5.108331 3.231121 4.054953 3.347639 2.524216 3.481391 3.408610 4.704539 5.418232 4.394737 0.000000 4.923064 4.863724 2.257590 3.831129 3.526447 4.848142 2.673489 3.742232 3.836178 3.768653 2.131855 3.887841 3.354275 1.080577 5.077715 3.845369 2.134342 4.603158 3.368397 4.199274 4.432770 4.443531 4.416560 4.609206 3.326317 4.832464 4.395167 3.089562 2.333198 0.000000 2.926802 5.884049 4.867654 5.714375 6.596271 7.275142 3.778401 2.955231 4.691709 2.905080 3.487307 2.190106 3.088306 4.390037 1.092524 3.740946 4.887398 6.199624 4.595640 7.425403 2.279786 3.851800 5.345370 4.368312 3.899457 3.257531 3.076955 2.516935 5.631444 5.037726 0.000000 4.479470 5.870022 5.821498 7.120776 7.824380 8.573750 5.010923 4.214555 6.182202 3.521140 4.512779 2.177535 4.216722 4.974732 1.093427 4.439058 5.176714 7.626166 4.915786 8.626505 3.829951 5.121395 6.820418 6.011710 4.325558 3.773939 2.466958 2.510145 6.632794 5.539753 1.759595 0.000000 4.589534 7.274265 5.514387 6.961167 7.727620 8.732516 4.722714 3.480553 5.760421 2.814861 4.784097 2.180610 4.717687 5.523013 1.095290 5.387354 6.115701 7.650064 6.043313 8.713208 3.057764 4.107490 6.161937 5.548079 3.795165 2.597691 2.535959 3.074943 6.418600 5.921133 1.766350 1.767602 0.000000 2.758126 2.860543 5.863660 5.208508 6.002825 5.485327 4.773765 5.292254 5.205274 5.770463 3.424669 5.038340 2.151075 3.845856 4.736528 1.080912 3.393072 4.859211 2.150158 6.097516 4.834601 6.277745 6.279913 4.901601 6.316864 6.627682 5.897073 4.321049 6.066616 4.926244 4.006040 4.677135 5.705688 0.000000 5.622619 2.876902 4.675418 5.416460 5.207137 5.637132 4.685904 5.654584 5.709897 5.531383 3.427419 4.974693 3.852696 2.152863 5.851913 3.392401 1.082027 5.651600 2.149381 5.331556 6.030399 6.561385 6.525339 6.227975 5.296201 6.600225 5.349472 3.899426 4.666642 2.466922 5.800351 5.871449 6.888731 4.288867 0.000000 3.256994 6.335937 4.857640 2.134727 3.235692 2.150658 3.927494 4.985405 2.878654 6.331399 3.763158 6.716391 3.479501 4.659029 6.839637 4.199467 5.231955 1.079007 5.023894 3.154378 4.780721 5.320126 3.670299 2.564953 6.659707 7.102987 7.765837 6.265767 4.545919 5.255464 5.953962 7.461945 7.489418 4.487697 6.124396 0.000000 6.530538 7.109511 4.680046 3.138259 2.103933 2.151051 4.968175 6.483472 4.471220 7.396241 4.920799 7.966108 5.616659 4.738276 8.815944 6.105238 5.294187 3.138818 5.952500 1.079112 6.973480 6.685899 4.776452 5.199503 7.072755 8.318247 8.718977 7.295152 3.760563 4.585804 8.327425 9.425860 9.573834 6.870108 5.550731 4.167583 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087285 0.2706591 0.1934477 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= 1.20D-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= 1059 1059 1059 1059 1059 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90676761546 -1703.96420759866 -0.057439983206 -1703.96390747524 0.000300123427 -1703.96463274248 -0.000725267240 -1703.96466029459 -0.000027552113 -1703.96466709411 -0.000006799524 -1703.96466847332 -0.000001379208 -1703.96466852376 -0.000000050435 -1703.96466854068 -0.000000016923 -1703.96466854170 -0.000000001016 -1703.96466854163 0.000000000071 -1703.96466854161 0.000000000019 -1703.96466854 12 1.698130071023e+03 -7.853672435118e+03 2.529570178908e+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. PT45430.400S Tue Jul 13 09:43:16 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9646685 RMSD=6.384e-09 Dipole=0.7057896,-0.1826764,-0.258024 Quadrupole=-4.754523,-0.5431087,5.2976317,-2.0395671,-3.7458303,2.7816734 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5042175718 0.134894737 -2.4827557395 0 -2.1984108965 3.834083633 0.3109319844 0 1.2711049988 -1.7060385373 1.7534129857 0 -0.8381127956 -2.5886235248 -0.1484938032 0 -1.2512745532 -2.8909723882 1.112025877 0 -3.0292816526 -2.5054079716 -0.2265419372 0 1.1936050224 -1.260580576 0.4017845271 0 2.6527254012 -1.0408601146 -0.053879672 0 0.5777422282 -2.4168918267 -0.4339155039 0 3.4957101486 -0.0986607184 0.8251119656 0 0.3253480394 0.0152740703 0.3054893741 0 3.2823323513 1.4139176091 0.6405284938 0 -0.0121056421 0.6880752654 -0.8776520331 0 -0.1680490938 0.5779972912 1.4896437391 0 3.5855591595 1.9262094183 -0.7715220041 0 -0.7793245501 1.8505815179 -0.8877429588 0 -0.9362831007 1.7346880961 1.5154988174 0 -1.9157444303 -2.3489812025 -0.9232172876 0 -1.2354557407 2.3678708745 0.3164485475 0 -2.5710901966 -2.8304029608 1.0094506594 0 2.663964776 -0.7110676592 -1.0933481812 0 3.1206045014 -2.0305950428 -0.0317328322 0 1.1029306372 -3.3350155084 -0.1660162232 0 0.6801646583 -2.2476809529 -1.5016174591 0 3.3354817073 -0.3673313423 1.8723477414 0 4.548380953 -0.3178742324 0.6099488076 0 3.9377159829 1.9275931313 1.3530656447 0 2.2634388711 1.6930248585 0.9179819171 0 0.4411752443 -2.1650976049 1.9705788261 0 0.0879351695 0.0964902782 2.4225266622 0 2.8940830813 1.5180323781 -1.5123734059 0 3.5035709009 3.0155657193 -0.8180438714 0 4.6010609325 1.6548114382 -1.0793506733 0 -1.0143597765 2.3405158003 -1.8221372357 0 -1.2931317955 2.1403662843 2.4529774978 0 -1.8367485112 -2.068958878 -1.9622569174 0 -3.2162251298 -3.031640029 1.8507521967