Gaussian 16 GINC-CIBELES24 PAULAPLA Optimization fenbuconazole CONF16 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512708/Gau-6758.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512708/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF16/opt-b3l #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 fenbuconazole CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7283 1.3382 1.4358 1.3418 1.311 1.3068 1.3484 1.1501 1.5506 1.5625 1.5267 1.4651 1.5328 1.0901 1.0918 1.0901 1.0872 1.3917 1.3919 1.5045 1.0934 1.0916 1.3909 1.393 1.3868 1.0833 1.3863 1.0818 1.3875 1.083 1.384 1.0825 1.386 1.0819 1.3858 1.0817 1.0796 1.0818 1.3843 1.0812 1.3869 1.0811 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.1574 109.4196 128.3437 102.7166 102.6427 113.3926 112.0751 108.3772 107.5678 105.7999 109.3982 117.029 108.2315 107.4671 109.3755 107.4203 106.8642 112.8547 107.378 108.991 108.5612 111.0521 107.8152 120.964 120.2195 118.6089 115.6638 106.4162 109.7802 109.2112 109.587 105.6759 121.0509 120.7018 118.2367 120.7188 120.3276 118.9501 120.6628 120.593 118.7388 121.2553 119.6904 119.048 121.2517 119.9546 118.7694 120.253 119.5251 120.2217 120.3322 119.4623 120.2039 110.3445 122.9999 126.6554 119.4237 120.2952 120.2811 119.2931 120.3672 120.3395 119.3517 120.377 120.2707 114.8712 121.7599 123.3639 119.7488 119.6435 120.6076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 1 1 -1 -2 178.5537 estimate D2E/DX2|estimate D2E/DX2 180.1096 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.4562 0.4427 -79.2665 161.1385 44.6038 97.1416 -22.4535 -138.9881 -0.756 179.1027 -177.5321 2.3266 -0.0032 179.2098 0.6957 -179.1566 -0.4343 -179.633 79.1991 -44.868 -159.946 -158.7741 77.1587 -37.9192 -37.9505 -162.0177 82.9043 70.6361 -170.4541 -52.0907 -53.8681 65.0418 -176.5948 -170.7175 -51.8076 66.5558 149.6158 -35.6932 -85.0886 89.6023 29.3846 -155.9244 -61.0243 177.4996 63.59 62.4605 -59.0156 -172.9252 178.0963 56.6202 -57.2895 175.0887 -5.6089 0.3141 179.6164 -174.9978 4.1518 -0.183 178.9666 113.2703 -65.5215 -126.7652 54.443 -11.4439 169.7644 -178.1984 0.8785 0.6225 179.6993 178.0943 -0.0937 -0.7308 -178.9188 -0.2932 179.5177 -179.605 0.2059 0.0301 179.5621 -179.135 0.397 -0.1385 179.7186 -179.2212 0.636 0.3527 -179.3593 178.5616 -1.1503 0.1341 -179.853 -179.6755 0.3374 -0.0038 179.9833 -179.5323 0.4549 179.6207 -0.258 -0.2365 179.8848 -179.7261 0.1527 -0.0139 179.8649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2118.8837731887 41 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= 638 RedAO= T EigKep= 1.10D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 8.56D-07 NBFU= 636 Berny optimization. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00486 0.00673 0.00744 0.00995 0.01154 0.01610 0.01641 0.01825 0.02171 0.02202 0.02227 0.02230 0.02239 0.02250 0.02258 0.02259 0.02269 0.02273 0.02274 0.02275 0.02279 0.02279 0.02281 0.02286 0.02488 0.02614 0.02645 0.03714 0.04068 0.04758 0.04992 0.05158 0.05535 0.05689 0.05716 0.07043 0.08073 0.08478 0.08949 0.09471 0.09812 0.09908 0.12952 0.13066 0.13302 0.15640 0.15767 0.15981 0.15991 0.15997 0.16000 0.16000 0.16002 0.16011 0.16026 0.16044 0.18338 0.18909 0.20745 0.21992 0.22001 0.22012 0.23159 0.23332 0.23451 0.23975 0.24999 0.25006 0.25342 0.25514 0.26610 0.27677 0.28493 0.29621 0.31087 0.32301 0.32423 0.34398 0.34471 0.34611 0.34781 0.34808 0.34935 0.35547 0.35686 0.35742 0.35765 0.35783 0.35796 0.35805 0.35841 0.35859 0.36030 0.36086 0.36329 0.37385 0.40791 0.43059 0.43102 0.43239 0.43622 0.46214 0.46614 0.47167 0.47239 0.47703 0.47823 0.47898 0.48150 0.48810 0.49914 0.51677 0.55823 0.59049 0.67082 1.34148 -1.03035091e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32721 2.57219 2.73865 2.55652 2.50052 2.49273 2.57243 2.17869 2.95817 2.98216 2.90751 2.77756 2.91651 2.05980 2.06461 2.06053 2.05431 2.64202 2.64494 2.85994 2.06971 2.06476 2.64166 2.64480 2.63454 2.04845 2.63143 2.04529 2.63510 2.04854 2.62848 2.04778 2.63188 2.04854 2.63296 2.04816 2.03915 2.04826 2.62710 2.04561 2.63152 2.04537 2.03969 2.13312 1.90671 2.24182 1.78936 1.79318 1.96609 1.94943 1.89502 1.89251 1.84013 1.91736 2.04545 1.87560 1.86944 1.90970 1.88185 1.87508 1.97811 1.86811 1.89746 1.89450 1.92602 1.89736 2.11672 2.09243 2.07174 2.01933 1.85713 1.91190 1.90267 1.91040 1.85484 2.11194 2.10522 2.06570 2.10573 2.09545 2.08194 2.10516 2.10111 2.07672 2.11547 2.08804 2.07946 2.11627 2.09076 2.07562 2.09888 2.08605 2.09825 2.09992 2.08513 2.09809 1.92854 2.14238 2.21224 2.08493 2.09943 2.09883 2.07810 2.10752 2.09756 2.07855 2.10819 2.09641 2.00692 2.12336 2.15288 2.08643 2.08451 2.11225 3.10994 3.13841 3.09557 0.00890 -1.32504 2.87007 0.82347 1.75034 -0.33774 -2.38434 -0.01189 3.12370 -3.09416 0.04144 -0.00338 3.13039 0.00909 -3.12620 -0.00346 -3.13710 1.37786 -0.77948 -2.78977 -2.77035 1.35550 -0.65479 -0.65345 -2.81079 1.46211 1.23527 -2.97499 -0.89742 -0.93144 1.14148 -3.06414 -2.98410 -0.91118 1.16639 2.51865 -0.69669 -1.58791 1.47993 0.41476 -2.80058 -1.08000 3.08715 1.08895 1.05990 -1.05614 -3.05434 3.09412 0.97808 -1.02012 3.07498 -0.07960 0.00628 3.13488 -3.07349 0.04672 -0.00375 3.11646 1.96317 -1.15061 -2.22864 0.94077 -0.20656 2.96285 -3.10629 0.01255 0.00810 3.12694 3.10543 -0.00036 -0.00907 -3.11486 -0.00481 3.13283 -3.13351 0.00413 -0.00027 3.13229 -3.12078 0.01178 -0.00075 3.13646 -3.11970 0.01751 0.00266 -3.12987 3.10875 -0.02377 0.00068 -3.14000 -3.13692 0.00558 0.00183 -3.14067 -3.13066 0.01002 3.13402 -0.00594 -0.00322 3.14000 -3.13496 0.00501 -0.00237 3.13760 -0.00002 -0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 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 -0.00001 0.00000 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0.00002 -0.00014 -0.00007 0.00008 -0.00000 0.00011 -0.00014 -0.00001 -0.00004 0.00008 0.00002 0.00012 0.00001 -0.00010 -0.00003 -0.00001 0.00001 0.00012 0.00008 -0.00013 0.00005 -0.00005 -0.00001 -0.00004 0.00002 -0.00001 0.00010 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00009 0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00008 0.00003 0.00005 0.00003 0.00003 -0.00006 0.00007 0.00000 0.00002 -0.00011 0.00027 0.00035 0.00028 0.00043 0.00051 0.00044 -0.00008 0.00003 -0.00023 -0.00012 0.00028 -0.00004 0.00023 0.00012 -0.00033 -0.00001 -0.00001 0.00000 -0.00011 0.00002 0.00002 -0.00008 0.00002 0.00003 -0.00008 0.00001 -0.00012 0.00002 0.00011 -0.00002 0.00012 -0.00006 -0.00019 -0.00004 -0.00015 -0.00013 -0.00015 -0.00013 -0.00005 -0.00003 -0.00028 -0.00028 -0.00037 -0.00034 -0.00033 -0.00043 -0.00015 -0.00014 -0.00024 0.00005 0.00008 0.00003 0.00007 -0.00006 -0.00011 -0.00004 -0.00009 -0.00011 -0.00011 -0.00014 -0.00013 -0.00001 -0.00000 -0.00006 -0.00009 -0.00007 -0.00010 0.00006 0.00010 0.00007 0.00011 0.00001 -0.00000 -0.00003 -0.00004 0.00000 -0.00000 0.00005 0.00005 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00005 -0.00007 -0.00005 -0.00000 -0.00004 0.00001 0.00004 -0.00000 0.00005 0.00000 0.00001 0.00005 0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00003 3.32708 2.57210 2.73879 2.55660 2.50061 2.49275 2.57243 2.17870 2.95819 2.98213 2.90755 2.77754 2.91651 2.05978 2.06459 2.06051 2.05430 2.64199 2.64493 2.85993 2.06970 2.06475 2.64165 2.64480 2.63455 2.04844 2.63141 2.04529 2.63507 2.04854 2.62845 2.04778 2.63185 2.04853 2.63297 2.04816 2.03913 2.04826 2.62711 2.04562 2.63153 2.04539 2.03968 2.13325 1.90667 2.24173 1.78944 1.79322 1.96612 1.94929 1.89495 1.89259 1.84013 1.91747 2.04530 1.87558 1.86940 1.90978 1.88187 1.87519 1.97812 1.86801 1.89743 1.89449 1.92603 1.89748 2.11680 2.09230 2.07179 2.01928 1.85712 1.91186 1.90270 1.91039 1.85494 2.11193 2.10525 2.06569 2.10570 2.09546 2.08196 2.10513 2.10109 2.07678 2.11547 2.08805 2.07945 2.11626 2.09077 2.07561 2.09887 2.08604 2.09826 2.09993 2.08514 2.09808 1.92854 2.14230 2.21233 2.08494 2.09943 2.09882 2.07814 2.10753 2.09752 2.07858 2.10821 2.09636 2.00684 2.12339 2.15292 2.08646 2.08454 2.11219 3.11001 3.13841 3.09559 0.00879 -1.32477 2.87042 0.82375 1.75077 -0.33723 -2.38390 -0.01198 3.12373 -3.09439 0.04132 -0.00311 3.13036 0.00933 -3.12608 -0.00379 -3.13710 1.37785 -0.77948 -2.78988 -2.77033 1.35552 -0.65487 -0.65343 -2.81076 1.46203 1.23528 -2.97511 -0.89740 -0.93133 1.14146 -3.06401 -2.98416 -0.91137 1.16635 2.51851 -0.69682 -1.58806 1.47980 0.41471 -2.80061 -1.08028 3.08687 1.08858 1.05956 -1.05647 -3.05477 3.09397 0.97794 -1.02035 3.07503 -0.07952 0.00632 3.13496 -3.07355 0.04661 -0.00380 3.11636 1.96306 -1.15072 -2.22877 0.94064 -0.20656 2.96285 -3.10636 0.01245 0.00804 3.12685 3.10550 -0.00026 -0.00900 -3.11476 -0.00480 3.13283 -3.13354 0.00409 -0.00027 3.13229 -3.12072 0.01183 -0.00074 3.13647 -3.11966 0.01755 0.00265 -3.12990 3.10870 -0.02384 0.00064 -3.14000 -3.13696 0.00559 0.00188 -3.14067 -3.13061 0.01003 3.13403 -0.00589 -0.00321 3.14005 -3.13497 0.00496 -0.00236 3.13757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.001800 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.089269e-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 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3611 1.4492 1.3528 1.3232 1.3191 1.3613 1.1529 1.5654 1.5781 1.5386 1.4698 1.5434 1.09 1.0925 1.0904 1.0871 1.3981 1.3996 1.5134 1.0952 1.0926 1.3979 1.3996 1.3941 1.084 1.3925 1.0823 1.3944 1.084 1.3909 1.0836 1.3927 1.084 1.3933 1.0838 1.0791 1.0839 1.3902 1.0825 1.3925 1.0824 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.2187 109.2463 128.4469 102.5228 102.7415 112.6488 111.694 108.5766 108.4328 105.4317 109.8567 117.1954 107.4637 107.1108 109.4178 107.8219 107.4339 113.3376 107.0348 108.7164 108.547 110.3528 108.7109 121.2791 119.8873 118.7019 115.6992 106.4057 109.5438 109.0152 109.4578 106.2745 121.0055 120.6202 118.3557 120.6495 120.0602 119.2862 120.6167 120.385 118.9872 121.2074 119.6357 119.1442 121.2532 119.7915 118.9241 120.2568 119.5219 120.221 120.3167 119.4694 120.2118 110.4974 122.7495 126.752 119.4575 120.2883 120.2542 119.0663 120.7518 120.1814 119.0919 120.7906 120.1155 114.988 121.6597 123.3508 119.5435 119.4336 121.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 1 -1 178.1867 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 177.3633 0.5099 -75.9192 164.4431 47.1815 100.2869 -19.3509 -136.6124 -0.6815 178.9748 -177.2822 2.3741 -0.1939 179.3584 0.5211 -179.1181 -0.1985 -179.7424 78.9455 -44.6611 -159.842 -158.7291 77.6643 -37.5166 -37.4399 -161.0464 83.7726 70.776 -170.4544 -51.4185 -53.3676 65.402 -175.562 -170.9763 -52.2067 66.8292 144.3081 -39.9173 -90.9808 84.7939 23.7639 -160.4615 -61.8795 176.8804 62.392 60.7278 -60.5123 -175.0007 177.28 56.0399 -58.4485 176.1834 -4.5609 0.36 179.6156 -176.0982 2.6767 -0.2151 178.5598 112.4814 -65.9251 -127.6915 53.902 -11.8348 169.7587 -177.9776 0.719 0.4641 179.1607 177.9282 -0.0206 -0.5197 -178.4685 -0.2754 179.4979 -179.5368 0.2365 -0.0156 179.467 -178.8074 0.6752 -0.043 179.706 -178.7458 1.0033 0.1523 -179.3283 178.1184 -1.3622 0.0392 -179.9085 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0523542400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 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2.588073 3.275807 4.731841 1.513416 0.000000 6.967758 3.737710 4.551650 5.776879 1.152914 1.469819 2.465119 2.425930 2.462503 2.879324 3.405493 0.000000 9.149281 3.908216 4.930107 5.085723 3.498434 2.560401 3.801297 3.371518 1.398094 5.026341 5.768952 2.820206 0.000000 8.948347 3.076342 3.506934 3.783921 4.806504 2.544090 2.967003 3.296138 1.399642 4.506740 5.349854 3.745317 2.406909 0.000000 4.023007 4.759047 4.913329 6.862748 3.612489 3.821726 3.615251 3.693422 5.357297 2.534593 1.397906 3.489564 6.148187 6.226704 0.000000 4.020561 3.934384 3.421759 5.630024 5.135971 3.949314 3.225257 3.596234 5.319653 2.531192 1.399567 4.482751 6.491512 5.669976 2.402363 0.000000 10.423767 4.784492 5.751248 5.443674 4.821135 3.843086 4.937285 4.553022 2.426018 6.269843 7.079820 4.204894 1.394137 2.781141 7.526469 7.717205 0.000000 10.245358 4.130126 4.587794 4.250041 5.838915 3.830645 4.326979 4.494971 2.425541 5.860692 6.741211 4.872570 2.780411 1.392494 7.589044 7.038471 2.406154 0.000000 7.309762 1.352850 2.212893 1.319098 5.668113 3.503008 4.340762 2.523614 3.354206 5.490574 5.427133 4.660889 4.046347 3.269860 6.043679 5.238849 4.581415 3.909451 0.000000 10.926906 4.881975 5.612735 5.076228 5.851090 4.345422 5.155067 5.020568 2.808633 6.627952 7.502786 5.063143 2.416613 2.416413 8.163199 7.958856 1.392729 1.393305 4.525866 0.000000 2.728829 5.244392 5.364292 7.210079 4.664843 4.862951 4.797538 4.325876 6.377660 3.821962 2.432817 4.591736 7.131862 7.224339 1.394437 2.785422 8.497324 8.573029 6.446172 9.144556 0.000000 2.729266 4.500497 4.027669 6.036039 5.930627 4.961773 4.505392 4.240141 6.342762 3.816994 2.431762 5.388851 7.429356 6.743177 2.785464 1.390933 8.665096 8.082415 5.689761 8.957965 2.422250 0.000000 7.099478 2.093962 1.323216 1.361273 6.748246 4.277479 4.373303 3.492266 4.388182 5.379942 5.265049 5.650302 5.482222 3.850217 6.216115 4.628553 6.036202 4.602476 2.094077 5.660865 6.580075 5.090978 0.000000 1.760682 5.115577 4.967659 6.818512 5.718068 5.338743 5.145201 4.555998 6.800785 4.307172 2.794203 5.420081 7.704804 7.438230 2.400144 2.399454 9.010763 8.781685 6.270995 9.495990 1.390202 1.392541 6.064925 0.000000 6.749343 2.765460 2.417074 4.294365 4.419900 2.159326 1.090000 2.701670 2.923612 2.165312 2.847713 3.366831 4.294232 2.886613 4.066928 2.980720 5.292296 4.229853 3.894231 5.271986 5.065491 4.232549 3.490067 5.117316 0.000000 7.893472 3.996900 4.035704 5.574416 3.761910 2.156502 1.092542 3.505610 2.606900 2.146560 3.492342 2.874415 3.740323 2.820899 4.483080 4.180928 4.716039 4.026015 4.983506 4.838025 5.750764 5.513296 5.016210 6.167430 1.759356 0.000000 6.253832 2.053065 3.308770 3.898698 3.328395 2.184943 3.534215 1.090384 2.785314 4.273568 4.106751 2.577774 3.173595 3.739300 4.221788 4.516702 4.307283 4.736808 2.633708 4.978855 4.718305 4.984018 4.125715 5.064714 3.742588 4.313765 0.000000 4.864985 2.071987 2.672795 4.208133 3.506482 2.205782 2.799609 1.087096 3.478876 3.071987 2.505435 2.723890 4.340479 4.229258 2.793989 2.769665 5.586671 5.498285 3.276266 6.080699 3.280322 3.257468 3.855463 3.473214 2.879477 3.838946 1.769526 0.000000 6.524411 4.897638 4.548952 6.653904 4.485712 3.543884 2.129863 4.315801 4.667482 1.095241 2.137781 3.894914 5.814733 4.969084 3.276415 2.779538 6.963497 6.274196 6.171025 7.165717 4.470856 4.115000 5.734076 4.790697 2.450277 2.397514 5.265481 4.000814 0.000000 6.520917 4.910175 5.040402 6.946855 2.897229 2.925234 2.168868 3.877210 4.168077 1.092624 2.141476 2.611197 5.003659 4.932157 2.612958 3.415177 6.277188 6.219725 6.154209 6.804842 4.004057 4.570078 6.304297 4.788907 3.063413 2.460368 4.567427 3.603328 1.750457 0.000000 8.939083 4.346537 5.469636 5.763783 2.822125 2.767118 4.131515 3.496303 2.155920 5.102691 5.735559 2.460110 1.083994 3.394118 5.869148 6.606602 2.144101 3.864311 4.593047 3.393005 6.814835 7.461751 6.152567 7.541794 4.791551 4.169118 3.088624 4.328035 5.997402 4.900023 0.000000 8.561491 2.898067 2.892804 3.520427 5.239141 2.743622 2.657218 3.355543 2.159368 4.160418 4.963507 4.117622 3.394323 1.082320 6.019780 5.081087 3.863176 2.138037 3.282156 3.389088 6.986784 6.186250 3.239409 7.044422 2.224264 2.594462 4.052729 4.119375 4.454180 4.785346 4.299190 0.000000 4.871537 5.260772 5.599505 7.436889 2.929335 3.853873 3.802529 4.007295 5.323148 2.736689 2.151267 3.123507 5.926062 6.348224 1.084040 3.387998 7.317044 7.661463 6.495796 8.088340 2.142884 3.869373 6.906508 3.379601 4.495144 4.506965 4.377161 3.291725 3.549342 2.365533 5.501092 6.293490 0.000000 4.866081 3.846408 3.015593 5.262965 5.687001 4.071202 3.111199 3.837405 5.248875 2.732897 2.154095 4.883881 6.540662 5.329685 3.388298 1.083640 7.656714 6.650617 5.086527 7.709276 3.868736 2.137044 4.108185 3.377338 2.552831 3.953496 4.865556 3.246517 2.693588 3.774427 6.826675 4.576857 4.289473 0.000000 11.129651 5.683539 6.734793 6.311139 5.233205 4.705470 5.880229 5.359386 3.403030 7.128428 7.911777 4.818259 2.146663 3.865136 8.227046 8.622362 1.084039 3.391912 5.404455 2.152831 9.168897 9.525164 7.005085 9.765052 6.310729 5.651594 4.948055 6.366687 7.865258 7.025645 2.458568 4.947207 7.921847 8.633034 0.000000 10.825570 4.672075 4.882070 4.368536 6.838530 4.687109 4.951085 5.266835 3.402380 6.480442 7.365503 5.834427 3.864175 2.144461 8.328745 7.513788 3.391556 1.083839 4.351723 2.153087 9.291917 8.559658 4.666292 9.382246 4.667265 4.607411 5.599336 6.223995 6.755599 6.937825 4.948109 2.450233 8.483734 6.988045 4.292740 0.000000 7.820833 2.138698 3.239860 2.146580 5.601627 3.769615 4.895557 2.847122 3.408913 6.061862 6.032443 4.704671 3.716430 3.538993 6.475408 6.015548 4.122404 3.959921 1.079071 4.238137 6.869692 6.432296 3.152188 6.838178 4.643296 5.473229 2.533279 3.701876 6.842564 6.581090 4.166430 3.855123 6.794622 5.981918 4.789995 4.527885 0.000000 11.957741 5.827061 6.520708 5.735167 6.855861 5.429128 6.204889 6.057034 3.892525 7.685062 8.578629 6.116217 3.399960 3.399159 9.246508 9.004763 2.153420 2.153579 5.316861 1.083892 10.218539 9.995352 6.418809 10.552048 6.279962 5.833702 5.965276 7.127052 8.183545 7.854156 4.287520 4.282051 9.162564 8.715142 2.485032 2.484814 4.963137 0.000000 2.865253 6.030443 6.292163 8.002850 4.919642 5.567504 5.669167 5.015975 7.050672 4.691919 3.414722 5.069303 7.647934 8.012798 2.158674 3.867896 9.020187 9.329421 7.156889 9.784909 1.082488 3.400983 7.481509 2.148851 6.032299 6.585125 5.214103 4.019355 5.382904 4.686298 7.194989 7.872107 2.475983 4.951159 9.596782 10.108481 7.460513 10.850414 0.000000 2.863789 4.846949 4.163091 6.037657 6.924247 5.718394 5.227258 4.881724 6.992966 4.685785 3.414050 6.306716 8.132104 7.230342 3.867796 2.155815 9.296449 8.516691 5.908899 9.472206 3.400046 1.082364 5.015636 2.150157 4.761033 6.215311 5.631652 3.983435 4.856321 5.529018 8.251861 6.578341 4.951655 2.469273 10.190607 8.888082 6.730435 10.473585 4.290169 0.000000 7.473188 3.134446 2.101233 2.152582 7.676400 5.171329 5.020601 4.481031 5.285605 5.937441 5.813871 6.569287 6.434068 4.583040 6.862195 4.992575 6.923776 5.246343 3.135442 6.406903 7.181382 5.404242 1.079357 6.517112 4.020940 5.597896 5.176963 4.733108 6.119041 6.933085 7.152988 3.818168 7.627385 4.304370 7.915804 5.113839 4.164578 7.094172 8.129920 5.142899 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125278 0.1406675 0.1202423 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= 657 656 657 657 657 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2099.0182937568 41 41 41 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 -0.0513967796 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2108.2935829406 41 41 41 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 -0.0524252674 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.3081984343 41 41 41 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 -0.0518595545 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.5339092531 41 41 41 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 -0.0518872803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.6503295751 41 41 41 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 -0.0517336523 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.7273903066 41 41 41 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 -0.0518013428 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6984313498 41 41 41 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 -0.0517031192 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.2308545711 41 41 41 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 -0.0517463245 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.8992093845 41 41 41 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 -0.0517336637 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.7860997926 41 41 41 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 -0.0517166865 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.8392977240 41 41 41 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 -0.0519036353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.8385893903 41 41 41 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 -0.0518088505 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.1141493262 41 41 41 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 -0.0518695904 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.1530923222 41 41 41 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 -0.0518606006 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.1385844988 41 41 41 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 -0.0518566934 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 8.89D-07 NBFU= 636 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.19582943120 -1413.40133007715 -0.205500645952 -1413.66323180647 -0.261901729317 -1413.19170324270 0.471528563772 -1413.70212382328 -0.510420580583 -1413.74988926882 -0.047765445539 -1413.75034832550 -0.000459056685 -1413.75036312425 -0.000014798743 -1413.75036601601 -0.000002891763 -1413.75036638940 -0.000000373386 -1413.75036642525 -0.000000035853 -1413.75036642862 -0.000000003371 -1413.75036642914 -0.000000000518 -1413.75036642913 0.000000000004 -1413.75036642911 0.000000000026 -1413.75036642918 -0.000000000075 -1413.75036643 16 1.409144574834e+03 -7.545938855065e+03 2.604212494854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. 1.04653518e+00 4.47648769e-02 5.42601208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000895400 -0.001362841 0.014669406 -0.001807831 -0.011555394 0.000091359 0.019321206 0.002959771 0.000734543 -0.011002633 0.010950202 0.000474908 0.001122624 -0.006399373 -0.000309367 0.000744873 -0.003439941 -0.001887007 0.002196309 0.004585342 -0.002719016 0.000894634 -0.007319424 0.005400953 0.000187675 0.000030526 -0.001163452 0.003662337 -0.001085798 -0.002547438 0.001176136 0.000197800 -0.001748458 -0.000627496 0.001834435 0.000138744 -0.000571149 -0.005420233 0.001439394 0.004112042 0.004127745 0.000221823 -0.000126596 -0.004578455 -0.002818627 0.000337351 0.004754841 -0.001920584 -0.003788412 -0.003406490 -0.001010319 -0.000060535 0.004853464 -0.001733984 -0.014148985 -0.010125646 -0.001112287 -0.004209617 0.001785241 -0.002950534 -0.000016602 -0.005524785 0.000860499 0.000645881 0.005136817 0.001960215 0.003915488 0.017130425 0.003164611 -0.000750190 0.000777637 -0.006351192 -0.000678450 -0.000108531 0.000883501 -0.000541132 -0.000143793 -0.000897327 -0.000677510 -0.000082600 -0.000395906 0.000672661 0.000638205 -0.000395730 0.001218331 0.001117719 -0.000064760 -0.000599761 -0.000960912 -0.000120875 0.000627053 -0.000556817 0.000534744 0.000111961 0.000170726 0.000526235 -0.000422332 -0.000562611 -0.000569695 -0.000308471 0.000627376 -0.000578063 -0.001126829 -0.001003426 -0.000363186 -0.000100713 0.001499192 -0.000460607 0.000524389 -0.000244239 -0.000127321 -0.001192418 0.000481440 -0.000845322 0.000075685 -0.000744360 0.000936670 0.000059686 0.000541389 0.001084693 0.000255944 0.000425378 -0.000031243 0.019321206 0.004167639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75318192728 -1413.75321119681 -0.000029269522 -1413.75321126563 -0.000000068828 -1413.75321151497 -0.000000249340 -1413.75321153888 -0.000000023906 -1413.75321154502 -0.000000006144 -1413.75321154623 -0.000000001207 -1413.75321154649 -0.000000000262 -1413.75321154650 -0.000000000010 -1413.75321154625 0.000000000254 -1413.75321154643 -0.000000000178 -1413.75321155 11 1.408525939534e+03 -7.513988449812e+03 2.588622570926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT93566.200S Mon Jul 12 18:49:02 2021 1.08099016e+00 4.78913814e-02 5.49090919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7532115 2.763E-9 1.586E-5 4.4437354,-3.2437653,-1.1999701,7.2791193,0.7562169,-5.0500055 C01 [X(C19H17Cl1N4)] -0.3621959 0.5430786 -1.022846 -0.000001305 0.000001900 -0.000019507 0.000059102 0.000049065 0.000007804 -0.000027328 -0.000055506 0.000001134 0.000018255 -0.000007187 0.000026770 0.000001806 -0.000010405 -0.000003343 -0.000005332 -0.000019903 0.000013524 0.000004459 0.000035784 -0.000022405 0.000010655 -0.000068849 0.000008101 -0.000015080 0.000007564 -0.000024202 0.000013211 -0.000020377 -0.000006420 -0.000001637 0.000003136 -0.000000022 0.000012227 0.000017318 0.000008694 0.000006102 -0.000008686 0.000003853 0.000009939 0.000001542 -0.000002017 -0.000000520 -0.000001181 0.000006373 0.000003361 0.000001608 0.000008091 -0.000005889 0.000010401 -0.000002461 0.000005240 -0.000002969 0.000004892 -0.000039475 0.000020262 -0.000007931 0.000000171 -0.000009170 0.000001940 -0.000000457 0.000002014 -0.000021901 -0.000002576 -0.000000041 -0.000020588 -0.000025851 0.000055754 -0.000017378 0.000004243 -0.000002877 0.000038429 -0.000005352 -0.000008482 0.000002429 -0.000003054 -0.000007614 0.000003788 -0.000004256 0.000012753 -0.000007297 -0.000000962 0.000007352 -0.000002723 -0.000006065 0.000003572 0.000000684 -0.000010142 -0.000000188 0.000004560 -0.000001128 0.000003670 0.000000746 0.000003974 -0.000001541 0.000008251 -0.000004011 -0.000000209 0.000000431 -0.000003187 -0.000000637 0.000000666 -0.000000088 -0.000000281 0.000000842 -0.000000982 0.000000425 -0.000000269 0.000009649 -0.000006480 -0.000003319 0.000000841 0.000001150 -0.000000144 -0.000000460 -0.000000402 0.000004609 0.000001506 -0.000000056 0.000004851 0.000000398 -0.000002230 0.000000465 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES24 PAULAPLA Optimization fenbuconazole CONF16 gas EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 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/fenbuconazole/gas/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3611 1.4492 1.3528 1.3232 1.3191 1.3613 1.1529 1.5654 1.5781 1.5386 1.4698 1.5434 1.09 1.0925 1.0904 1.0871 1.3981 1.3996 1.5134 1.0952 1.0926 1.3979 1.3996 1.3941 1.084 1.3925 1.0823 1.3944 1.084 1.3909 1.0836 1.3927 1.084 1.3933 1.0838 1.0791 1.0839 1.3902 1.0825 1.3925 1.0824 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.2187 109.2463 128.4469 102.5228 102.7415 112.6488 111.694 108.5766 108.4328 105.4317 109.8567 117.1954 107.4637 107.1108 109.4178 107.8219 107.4339 113.3376 107.0348 108.7164 108.547 110.3528 108.7109 121.2791 119.8873 118.7019 115.6992 106.4057 109.5438 109.0152 109.4578 106.2745 121.0055 120.6202 118.3557 120.6495 120.0602 119.2862 120.6167 120.385 118.9872 121.2074 119.6357 119.1442 121.2532 119.7915 118.9241 120.2568 119.5219 120.221 120.3167 119.4694 120.2118 110.4974 122.7495 126.752 119.4575 120.2883 120.2542 119.0663 120.7518 120.1814 119.0919 120.7906 120.1155 114.988 121.6597 123.3508 119.5435 119.4336 121.0229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 1 1 -1 -2 178.1867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8177 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.3633 0.5099 -75.9192 164.4431 47.1815 100.2869 -19.3509 -136.6124 -0.6815 178.9748 -177.2822 2.3741 -0.1939 179.3584 0.5211 -179.1181 -0.1985 -179.7424 78.9455 -44.6611 -159.842 -158.7291 77.6643 -37.5166 -37.4399 -161.0464 83.7726 70.776 -170.4544 -51.4185 -53.3676 65.402 -175.562 -170.9763 -52.2067 66.8292 144.3081 -39.9173 -90.9808 84.7939 23.7639 -160.4615 -61.8795 176.8804 62.392 60.7278 -60.5123 -175.0007 177.28 56.0399 -58.4485 176.1834 -4.5609 0.36 179.6156 -176.0982 2.6767 -0.2151 178.5598 112.4814 -65.9251 -127.6915 53.902 -11.8348 169.7587 -177.9776 0.719 0.4641 179.1607 177.9282 -0.0206 -0.5197 -178.4685 -0.2754 179.4979 -179.5368 0.2365 -0.0156 179.467 -178.8074 0.6752 -0.043 179.706 -178.7458 1.0033 0.1523 -179.3283 178.1184 -1.3622 0.0392 -179.9085 -179.7326 0.3197 0.1051 -179.9471 -179.3735 0.5742 179.566 -0.3406 -0.1845 179.9089 -179.6197 0.287 -0.1356 179.7711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00248 0.00399 0.00455 0.00690 0.00734 0.00917 0.01283 0.01535 0.01605 0.01718 0.01722 0.01753 0.01782 0.02028 0.02192 0.02251 0.02309 0.02347 0.02477 0.02527 0.02578 0.02641 0.02824 0.02830 0.02866 0.02955 0.03689 0.03870 0.04123 0.04304 0.04494 0.04684 0.05574 0.05782 0.06118 0.06197 0.07079 0.07214 0.07667 0.08241 0.08355 0.08451 0.08643 0.10892 0.11074 0.11303 0.11576 0.11654 0.11798 0.11866 0.12052 0.12164 0.12329 0.12755 0.12795 0.13009 0.13770 0.15895 0.17629 0.18077 0.18140 0.18568 0.19247 0.19325 0.19375 0.19449 0.19974 0.20599 0.22528 0.23221 0.23619 0.25285 0.25522 0.25778 0.25926 0.28081 0.28218 0.29276 0.30655 0.30782 0.31351 0.32493 0.32774 0.33312 0.33876 0.34025 0.34220 0.34882 0.35510 0.35598 0.35630 0.35774 0.35830 0.35884 0.35988 0.36024 0.36164 0.36639 0.36917 0.37052 0.40533 0.41000 0.41213 0.41500 0.41829 0.42485 0.46105 0.46346 0.46451 0.46508 0.46925 0.48874 0.50472 0.50499 0.50945 0.60074 1.24693 Angle between quadratic step and forces= 72.33 degrees. 1 2 0.00056256 0.00000016 0.00000012 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 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32721 2.57219 2.73865 2.55652 2.50052 2.49273 2.57243 2.17869 2.95817 2.98216 2.90751 2.77756 2.91651 2.05980 2.06461 2.06053 2.05431 2.64202 2.64494 2.85994 2.06971 2.06476 2.64166 2.64480 2.63454 2.04845 2.63143 2.04529 2.63510 2.04854 2.62848 2.04778 2.63188 2.04854 2.63296 2.04816 2.03915 2.04826 2.62710 2.04561 2.63152 2.04537 2.03969 2.13312 1.90671 2.24182 1.78936 1.79318 1.96609 1.94943 1.89502 1.89251 1.84013 1.91736 2.04545 1.87560 1.86944 1.90970 1.88185 1.87508 1.97811 1.86811 1.89746 1.89450 1.92602 1.89736 2.11672 2.09243 2.07174 2.01933 1.85713 1.91190 1.90267 1.91040 1.85484 2.11194 2.10522 2.06570 2.10573 2.09545 2.08194 2.10516 2.10111 2.07672 2.11547 2.08804 2.07946 2.11627 2.09076 2.07562 2.09888 2.08605 2.09825 2.09992 2.08513 2.09809 1.92854 2.14238 2.21224 2.08493 2.09943 2.09883 2.07810 2.10752 2.09756 2.07855 2.10819 2.09641 2.00692 2.12336 2.15288 2.08643 2.08451 2.11225 3.10994 3.13841 3.09557 0.00890 -1.32504 2.87007 0.82347 1.75034 -0.33774 -2.38434 -0.01189 3.12370 -3.09416 0.04144 -0.00338 3.13039 0.00909 -3.12620 -0.00346 -3.13710 1.37786 -0.77948 -2.78977 -2.77035 1.35550 -0.65479 -0.65345 -2.81079 1.46211 1.23527 -2.97499 -0.89742 -0.93144 1.14148 -3.06414 -2.98410 -0.91118 1.16639 2.51865 -0.69669 -1.58791 1.47993 0.41476 -2.80058 -1.08000 3.08715 1.08895 1.05990 -1.05614 -3.05434 3.09412 0.97808 -1.02012 3.07498 -0.07960 0.00628 3.13488 -3.07349 0.04672 -0.00375 3.11646 1.96317 -1.15061 -2.22864 0.94077 -0.20656 2.96285 -3.10629 0.01255 0.00810 3.12694 3.10543 -0.00036 -0.00907 -3.11486 -0.00481 3.13283 -3.13351 0.00413 -0.00027 3.13229 -3.12078 0.01178 -0.00075 3.13646 -3.11970 0.01751 0.00266 -3.12987 3.10875 -0.02377 0.00068 -3.14000 -3.13692 0.00558 0.00183 -3.14067 -3.13066 0.01002 3.13402 -0.00594 -0.00322 3.14000 -3.13496 0.00501 -0.00237 3.13760 -0.00002 -0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 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-0.00003 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00007 0.00001 0.00006 0.00003 0.00003 -0.00006 0.00008 -0.00004 0.00022 -0.00005 0.00060 0.00071 0.00065 0.00092 0.00104 0.00098 -0.00006 -0.00000 -0.00036 -0.00030 0.00014 -0.00001 0.00013 0.00008 -0.00018 -0.00003 -0.00002 -0.00000 -0.00010 0.00002 0.00004 -0.00006 -0.00002 -0.00000 -0.00010 -0.00006 -0.00026 -0.00008 0.00004 -0.00016 0.00002 -0.00009 -0.00029 -0.00011 -0.00057 -0.00049 -0.00052 -0.00045 -0.00044 -0.00036 -0.00019 -0.00018 -0.00027 -0.00026 -0.00024 -0.00033 -0.00006 -0.00005 -0.00014 0.00007 0.00012 0.00001 0.00005 -0.00009 -0.00017 -0.00001 -0.00010 0.00004 0.00007 0.00000 0.00003 0.00013 0.00016 -0.00004 -0.00008 -0.00006 -0.00011 0.00004 0.00007 0.00007 0.00010 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00008 0.00007 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00003 -0.00005 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00004 0.00003 0.00006 -0.00001 -0.00004 0.00001 -0.00003 -0.00011 -0.00017 0.00019 0.00009 0.00010 -0.00001 -0.00004 0.00001 0.00008 -0.00004 0.00004 -0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00016 0.00000 -0.00015 0.00006 0.00004 0.00007 -0.00016 -0.00006 0.00008 -0.00000 0.00008 -0.00012 -0.00002 -0.00006 0.00006 0.00004 0.00012 0.00003 -0.00016 -0.00002 -0.00002 0.00004 0.00013 0.00007 -0.00013 0.00006 -0.00006 -0.00001 -0.00003 0.00003 -0.00000 0.00010 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00003 -0.00009 0.00012 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00007 0.00001 0.00006 0.00003 0.00003 -0.00006 0.00008 -0.00004 0.00022 -0.00005 0.00060 0.00071 0.00065 0.00092 0.00104 0.00098 -0.00006 -0.00000 -0.00036 -0.00030 0.00014 -0.00001 0.00013 0.00008 -0.00018 -0.00003 -0.00002 -0.00000 -0.00010 0.00002 0.00004 -0.00006 -0.00002 -0.00000 -0.00010 -0.00006 -0.00026 -0.00008 0.00004 -0.00016 0.00002 -0.00009 -0.00029 -0.00011 -0.00057 -0.00049 -0.00052 -0.00045 -0.00044 -0.00036 -0.00019 -0.00018 -0.00027 -0.00026 -0.00024 -0.00033 -0.00006 -0.00005 -0.00014 0.00007 0.00012 0.00001 0.00005 -0.00009 -0.00017 -0.00001 -0.00010 0.00004 0.00007 0.00000 0.00003 0.00013 0.00016 -0.00004 -0.00008 -0.00006 -0.00011 0.00004 0.00007 0.00007 0.00010 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00008 0.00007 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00003 -0.00005 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00004 0.00003 0.00006 -0.00001 -0.00004 0.00001 -0.00003 3.32709 2.57202 2.73885 2.55660 2.50062 2.49272 2.57239 2.17870 2.95825 2.98212 2.90755 2.77753 2.91653 2.05977 2.06458 2.06050 2.05430 2.64199 2.64494 2.85995 2.06970 2.06474 2.64166 2.64480 2.63456 2.04844 2.63141 2.04529 2.63508 2.04854 2.62846 2.04778 2.63185 2.04854 2.63298 2.04816 2.03914 2.04826 2.62712 2.04562 2.63154 2.04538 2.03968 2.13328 1.90671 2.24167 1.78942 1.79322 1.96617 1.94927 1.89496 1.89259 1.84013 1.91744 2.04532 1.87557 1.86938 1.90976 1.88188 1.87520 1.97814 1.86795 1.89744 1.89449 1.92606 1.89750 2.11679 2.09230 2.07180 2.01927 1.85712 1.91187 1.90270 1.91040 1.85494 2.11192 2.10525 2.06569 2.10569 2.09546 2.08196 2.10512 2.10108 2.07679 2.11547 2.08804 2.07946 2.11626 2.09076 2.07562 2.09887 2.08605 2.09826 2.09992 2.08515 2.09807 1.92852 2.14229 2.21236 2.08495 2.09943 2.09881 2.07813 2.10754 2.09751 2.07858 2.10821 2.09635 2.00685 2.12337 2.15294 2.08646 2.08454 2.11219 3.11002 3.13837 3.09579 0.00885 -1.32444 2.87078 0.82412 1.75126 -0.33670 -2.38336 -0.01195 3.12369 -3.09452 0.04113 -0.00324 3.13039 0.00923 -3.12612 -0.00364 -3.13712 1.37784 -0.77948 -2.78987 -2.77033 1.35554 -0.65485 -0.65347 -2.81079 1.46201 1.23522 -2.97525 -0.89750 -0.93140 1.14132 -3.06412 -2.98419 -0.91147 1.16628 2.51808 -0.69718 -1.58844 1.47948 0.41432 -2.80094 -1.08019 3.08697 1.08868 1.05964 -1.05638 -3.05467 3.09406 0.97803 -1.02026 3.07506 -0.07949 0.00629 3.13493 -3.07358 0.04655 -0.00377 3.11636 1.96321 -1.15054 -2.22864 0.94080 -0.20643 2.96301 -3.10633 0.01247 0.00804 3.12684 3.10547 -0.00029 -0.00901 -3.11476 -0.00479 3.13284 -3.13353 0.00410 -0.00028 3.13228 -3.12070 0.01186 -0.00074 3.13646 -3.11965 0.01755 0.00264 -3.12990 3.10870 -0.02384 0.00064 -3.14002 -3.13696 0.00556 0.00187 -3.14065 -3.13062 0.01004 3.13403 -0.00590 -0.00319 3.14006 -3.13496 0.00497 -0.00236 3.13757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.003292 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.200794e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.1385844988 41 41 41 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 -0.0518566934 0.000000 6.332536 0.000000 6.190154 1.361146 0.000000 7.770664 2.195448 2.264016 0.000000 7.187446 4.780392 5.627653 6.838830 0.000000 6.913543 2.530346 3.233301 4.481701 2.622406 0.000000 6.849646 3.190908 3.237765 4.990689 3.451377 1.565397 0.000000 5.917301 1.449233 2.460977 3.604516 3.390281 1.578092 2.615990 0.000000 8.319424 2.923368 3.726899 4.271743 3.476639 1.538590 2.568722 2.528455 0.000000 6.067661 4.197862 4.115792 6.148178 3.490379 2.653434 1.543351 3.394737 3.955816 0.000000 4.554859 4.077833 3.952560 6.078693 3.907205 3.241308 2.588073 3.275807 4.731841 1.513416 0.000000 6.967758 3.737710 4.551650 5.776879 1.152914 1.469819 2.465119 2.425930 2.462503 2.879324 3.405493 0.000000 9.149281 3.908216 4.930107 5.085723 3.498434 2.560401 3.801297 3.371518 1.398094 5.026341 5.768952 2.820206 0.000000 8.948347 3.076342 3.506934 3.783921 4.806504 2.544090 2.967003 3.296138 1.399642 4.506740 5.349854 3.745317 2.406909 0.000000 4.023007 4.759047 4.913329 6.862748 3.612489 3.821726 3.615251 3.693422 5.357297 2.534593 1.397906 3.489564 6.148187 6.226704 0.000000 4.020561 3.934384 3.421759 5.630024 5.135971 3.949314 3.225257 3.596234 5.319653 2.531192 1.399567 4.482751 6.491512 5.669976 2.402363 0.000000 10.423767 4.784492 5.751248 5.443674 4.821135 3.843086 4.937285 4.553022 2.426018 6.269843 7.079820 4.204894 1.394137 2.781141 7.526469 7.717205 0.000000 10.245358 4.130126 4.587794 4.250041 5.838915 3.830645 4.326979 4.494971 2.425541 5.860692 6.741211 4.872570 2.780411 1.392494 7.589044 7.038471 2.406154 0.000000 7.309762 1.352850 2.212893 1.319098 5.668113 3.503008 4.340762 2.523614 3.354206 5.490574 5.427133 4.660889 4.046347 3.269860 6.043679 5.238849 4.581415 3.909451 0.000000 10.926906 4.881975 5.612735 5.076228 5.851090 4.345422 5.155067 5.020568 2.808633 6.627952 7.502786 5.063143 2.416613 2.416413 8.163199 7.958856 1.392729 1.393305 4.525866 0.000000 2.728829 5.244392 5.364292 7.210079 4.664843 4.862951 4.797538 4.325876 6.377660 3.821962 2.432817 4.591736 7.131862 7.224339 1.394437 2.785422 8.497324 8.573029 6.446172 9.144556 0.000000 2.729266 4.500497 4.027669 6.036039 5.930627 4.961773 4.505392 4.240141 6.342762 3.816994 2.431762 5.388851 7.429356 6.743177 2.785464 1.390933 8.665096 8.082415 5.689761 8.957965 2.422250 0.000000 7.099478 2.093962 1.323216 1.361273 6.748246 4.277479 4.373303 3.492266 4.388182 5.379942 5.265049 5.650302 5.482222 3.850217 6.216115 4.628553 6.036202 4.602476 2.094077 5.660865 6.580075 5.090978 0.000000 1.760682 5.115577 4.967659 6.818512 5.718068 5.338743 5.145201 4.555998 6.800785 4.307172 2.794203 5.420081 7.704804 7.438230 2.400144 2.399454 9.010763 8.781685 6.270995 9.495990 1.390202 1.392541 6.064925 0.000000 6.749343 2.765460 2.417074 4.294365 4.419900 2.159326 1.090000 2.701670 2.923612 2.165312 2.847713 3.366831 4.294232 2.886613 4.066928 2.980720 5.292296 4.229853 3.894231 5.271986 5.065491 4.232549 3.490067 5.117316 0.000000 7.893472 3.996900 4.035704 5.574416 3.761910 2.156502 1.092542 3.505610 2.606900 2.146560 3.492342 2.874415 3.740323 2.820899 4.483080 4.180928 4.716039 4.026015 4.983506 4.838025 5.750764 5.513296 5.016210 6.167430 1.759356 0.000000 6.253832 2.053065 3.308770 3.898698 3.328395 2.184943 3.534215 1.090384 2.785314 4.273568 4.106751 2.577774 3.173595 3.739300 4.221788 4.516702 4.307283 4.736808 2.633708 4.978855 4.718305 4.984018 4.125715 5.064714 3.742588 4.313765 0.000000 4.864985 2.071987 2.672795 4.208133 3.506482 2.205782 2.799609 1.087096 3.478876 3.071987 2.505435 2.723890 4.340479 4.229258 2.793989 2.769665 5.586671 5.498285 3.276266 6.080699 3.280322 3.257468 3.855463 3.473214 2.879477 3.838946 1.769526 0.000000 6.524411 4.897638 4.548952 6.653904 4.485712 3.543884 2.129863 4.315801 4.667482 1.095241 2.137781 3.894914 5.814733 4.969084 3.276415 2.779538 6.963497 6.274196 6.171025 7.165717 4.470856 4.115000 5.734076 4.790697 2.450277 2.397514 5.265481 4.000814 0.000000 6.520917 4.910175 5.040402 6.946855 2.897229 2.925234 2.168868 3.877210 4.168077 1.092624 2.141476 2.611197 5.003659 4.932157 2.612958 3.415177 6.277188 6.219725 6.154209 6.804842 4.004057 4.570078 6.304297 4.788907 3.063413 2.460368 4.567427 3.603328 1.750457 0.000000 8.939083 4.346537 5.469636 5.763783 2.822125 2.767118 4.131515 3.496303 2.155920 5.102691 5.735559 2.460110 1.083994 3.394118 5.869148 6.606602 2.144101 3.864311 4.593047 3.393005 6.814835 7.461751 6.152567 7.541794 4.791551 4.169118 3.088624 4.328035 5.997402 4.900023 0.000000 8.561491 2.898067 2.892804 3.520427 5.239141 2.743622 2.657218 3.355543 2.159368 4.160418 4.963507 4.117622 3.394323 1.082320 6.019780 5.081087 3.863176 2.138037 3.282156 3.389088 6.986784 6.186250 3.239409 7.044422 2.224264 2.594462 4.052729 4.119375 4.454180 4.785346 4.299190 0.000000 4.871537 5.260772 5.599505 7.436889 2.929335 3.853873 3.802529 4.007295 5.323148 2.736689 2.151267 3.123507 5.926062 6.348224 1.084040 3.387998 7.317044 7.661463 6.495796 8.088340 2.142884 3.869373 6.906508 3.379601 4.495144 4.506965 4.377161 3.291725 3.549342 2.365533 5.501092 6.293490 0.000000 4.866081 3.846408 3.015593 5.262965 5.687001 4.071202 3.111199 3.837405 5.248875 2.732897 2.154095 4.883881 6.540662 5.329685 3.388298 1.083640 7.656714 6.650617 5.086527 7.709276 3.868736 2.137044 4.108185 3.377338 2.552831 3.953496 4.865556 3.246517 2.693588 3.774427 6.826675 4.576857 4.289473 0.000000 11.129651 5.683539 6.734793 6.311139 5.233205 4.705470 5.880229 5.359386 3.403030 7.128428 7.911777 4.818259 2.146663 3.865136 8.227046 8.622362 1.084039 3.391912 5.404455 2.152831 9.168897 9.525164 7.005085 9.765052 6.310729 5.651594 4.948055 6.366687 7.865258 7.025645 2.458568 4.947207 7.921847 8.633034 0.000000 10.825570 4.672075 4.882070 4.368536 6.838530 4.687109 4.951085 5.266835 3.402380 6.480442 7.365503 5.834427 3.864175 2.144461 8.328745 7.513788 3.391556 1.083839 4.351723 2.153087 9.291917 8.559658 4.666292 9.382246 4.667265 4.607411 5.599336 6.223995 6.755599 6.937825 4.948109 2.450233 8.483734 6.988045 4.292740 0.000000 7.820833 2.138698 3.239860 2.146580 5.601627 3.769615 4.895557 2.847122 3.408913 6.061862 6.032443 4.704671 3.716430 3.538993 6.475408 6.015548 4.122404 3.959921 1.079071 4.238137 6.869692 6.432296 3.152188 6.838178 4.643296 5.473229 2.533279 3.701876 6.842564 6.581090 4.166430 3.855123 6.794622 5.981918 4.789995 4.527885 0.000000 11.957741 5.827061 6.520708 5.735167 6.855861 5.429128 6.204889 6.057034 3.892525 7.685062 8.578629 6.116217 3.399960 3.399159 9.246508 9.004763 2.153420 2.153579 5.316861 1.083892 10.218539 9.995352 6.418809 10.552048 6.279962 5.833702 5.965276 7.127052 8.183545 7.854156 4.287520 4.282051 9.162564 8.715142 2.485032 2.484814 4.963137 0.000000 2.865253 6.030443 6.292163 8.002850 4.919642 5.567504 5.669167 5.015975 7.050672 4.691919 3.414722 5.069303 7.647934 8.012798 2.158674 3.867896 9.020187 9.329421 7.156889 9.784909 1.082488 3.400983 7.481509 2.148851 6.032299 6.585125 5.214103 4.019355 5.382904 4.686298 7.194989 7.872107 2.475983 4.951159 9.596782 10.108481 7.460513 10.850414 0.000000 2.863789 4.846949 4.163091 6.037657 6.924247 5.718394 5.227258 4.881724 6.992966 4.685785 3.414050 6.306716 8.132104 7.230342 3.867796 2.155815 9.296449 8.516691 5.908899 9.472206 3.400046 1.082364 5.015636 2.150157 4.761033 6.215311 5.631652 3.983435 4.856321 5.529018 8.251861 6.578341 4.951655 2.469273 10.190607 8.888082 6.730435 10.473585 4.290169 0.000000 7.473188 3.134446 2.101233 2.152582 7.676400 5.171329 5.020601 4.481031 5.285605 5.937441 5.813871 6.569287 6.434068 4.583040 6.862195 4.992575 6.923776 5.246343 3.135442 6.406903 7.181382 5.404242 1.079357 6.517112 4.020940 5.597896 5.176963 4.733108 6.119041 6.933085 7.152988 3.818168 7.627385 4.304370 7.915804 5.113839 4.164578 7.094172 8.129920 5.142899 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125278 0.1406675 0.1202423 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 8.89D-07 NBFU= 636 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75321154652 -1413.75321155 1 1.408525939354e+03 -7.513988449808e+03 2.588622571102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12681 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 123 IRICut= 307 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.72% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.82D-14 1.00D-09 XBig12= 2.71D+02 4.93D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.82D-14 1.00D-09 XBig12= 7.32D+01 1.40D+00. 123 vectors produced by pass 2 Test12= 4.82D-14 1.00D-09 XBig12= 1.20D+00 6.18D-02. 123 vectors produced by pass 3 Test12= 4.82D-14 1.00D-09 XBig12= 4.36D-03 3.52D-03. 123 vectors produced by pass 4 Test12= 4.82D-14 1.00D-09 XBig12= 1.19D-05 2.03D-04. 119 vectors produced by pass 5 Test12= 4.82D-14 1.00D-09 XBig12= 2.19D-08 8.61D-06. 45 vectors produced by pass 6 Test12= 4.82D-14 1.00D-09 XBig12= 2.76D-11 4.46D-07. 4 vectors produced by pass 7 Test12= 4.82D-14 1.00D-09 XBig12= 3.44D-14 2.23D-08. 1 vectors produced by pass 8 Test12= 4.82D-14 1.00D-09 XBig12= 5.34D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 784 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.734 -2.512 239.237 11.226 22.090 200.350 399.202 4.312 399.382 21.064 61.955 356.199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67818.400S Mon Jul 12 19:59:43 2021 1.08099029e+00 4.78911717e-02 5.49090465e-01 2.96734083e+02 -2.51221443e+00 2.39237070e+02 1.12255384e+01 2.20901384e+01 2.00350221e+02 -1.5939 -0.0013 -0.0010 0.0009 3.6358 4.5611 26.4981 27.7225 33.9687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4956 27.7209 33.9684 54.1664 60.2901 68.3178 76.5745 112.5409 124.4634 130.7147 144.7847 176.8331 190.1776 260.3443 269.4228 282.6800 301.5899 351.8274 374.0270 384.9685 391.1552 413.4244 418.0947 419.8609 434.6546 479.6763 516.2554 545.5963 582.2507 628.5382 635.2273 645.0964 652.7717 660.9959 690.4075 704.1601 715.6189 729.3892 770.3821 781.8362 792.5203 827.3116 839.7164 856.1484 860.1402 860.8069 897.3863 901.6281 934.6783 950.5649 967.2656 971.9243 984.4048 993.6073 995.3466 1011.9970 1018.5478 1021.0073 1033.9781 1039.7267 1060.5757 1082.3928 1087.5733 1102.0809 1125.9434 1146.5934 1164.9153 1185.6044 1195.1207 1215.8460 1220.4931 1225.9210 1229.8319 1234.9405 1241.4011 1298.7816 1307.9973 1320.2522 1326.3669 1340.6642 1354.4160 1367.2023 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF16/opt- #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 fenbuconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 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 662 A 638 A 638 1017 662 88 88 2103.1385844988 41 41 41 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 -0.0518566934 0.000000 6.332536 0.000000 6.190154 1.361146 0.000000 7.770664 2.195448 2.264016 0.000000 7.187446 4.780392 5.627653 6.838830 0.000000 6.913543 2.530346 3.233301 4.481701 2.622406 0.000000 6.849646 3.190908 3.237765 4.990689 3.451377 1.565397 0.000000 5.917301 1.449233 2.460977 3.604516 3.390281 1.578092 2.615990 0.000000 8.319424 2.923368 3.726899 4.271743 3.476639 1.538590 2.568722 2.528455 0.000000 6.067661 4.197862 4.115792 6.148178 3.490379 2.653434 1.543351 3.394737 3.955816 0.000000 4.554859 4.077833 3.952560 6.078693 3.907205 3.241308 2.588073 3.275807 4.731841 1.513416 0.000000 6.967758 3.737710 4.551650 5.776879 1.152914 1.469819 2.465119 2.425930 2.462503 2.879324 3.405493 0.000000 9.149281 3.908216 4.930107 5.085723 3.498434 2.560401 3.801297 3.371518 1.398094 5.026341 5.768952 2.820206 0.000000 8.948347 3.076342 3.506934 3.783921 4.806504 2.544090 2.967003 3.296138 1.399642 4.506740 5.349854 3.745317 2.406909 0.000000 4.023007 4.759047 4.913329 6.862748 3.612489 3.821726 3.615251 3.693422 5.357297 2.534593 1.397906 3.489564 6.148187 6.226704 0.000000 4.020561 3.934384 3.421759 5.630024 5.135971 3.949314 3.225257 3.596234 5.319653 2.531192 1.399567 4.482751 6.491512 5.669976 2.402363 0.000000 10.423767 4.784492 5.751248 5.443674 4.821135 3.843086 4.937285 4.553022 2.426018 6.269843 7.079820 4.204894 1.394137 2.781141 7.526469 7.717205 0.000000 10.245358 4.130126 4.587794 4.250041 5.838915 3.830645 4.326979 4.494971 2.425541 5.860692 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5.090978 0.000000 1.760682 5.115577 4.967659 6.818512 5.718068 5.338743 5.145201 4.555998 6.800785 4.307172 2.794203 5.420081 7.704804 7.438230 2.400144 2.399454 9.010763 8.781685 6.270995 9.495990 1.390202 1.392541 6.064925 0.000000 6.749343 2.765460 2.417074 4.294365 4.419900 2.159326 1.090000 2.701670 2.923612 2.165312 2.847713 3.366831 4.294232 2.886613 4.066928 2.980720 5.292296 4.229853 3.894231 5.271986 5.065491 4.232549 3.490067 5.117316 0.000000 7.893472 3.996900 4.035704 5.574416 3.761910 2.156502 1.092542 3.505610 2.606900 2.146560 3.492342 2.874415 3.740323 2.820899 4.483080 4.180928 4.716039 4.026015 4.983506 4.838025 5.750764 5.513296 5.016210 6.167430 1.759356 0.000000 6.253832 2.053065 3.308770 3.898698 3.328395 2.184943 3.534215 1.090384 2.785314 4.273568 4.106751 2.577774 3.173595 3.739300 4.221788 4.516702 4.307283 4.736808 2.633708 4.978855 4.718305 4.984018 4.125715 5.064714 3.742588 4.313765 0.000000 4.864985 2.071987 2.672795 4.208133 3.506482 2.205782 2.799609 1.087096 3.478876 3.071987 2.505435 2.723890 4.340479 4.229258 2.793989 2.769665 5.586671 5.498285 3.276266 6.080699 3.280322 3.257468 3.855463 3.473214 2.879477 3.838946 1.769526 0.000000 6.524411 4.897638 4.548952 6.653904 4.485712 3.543884 2.129863 4.315801 4.667482 1.095241 2.137781 3.894914 5.814733 4.969084 3.276415 2.779538 6.963497 6.274196 6.171025 7.165717 4.470856 4.115000 5.734076 4.790697 2.450277 2.397514 5.265481 4.000814 0.000000 6.520917 4.910175 5.040402 6.946855 2.897229 2.925234 2.168868 3.877210 4.168077 1.092624 2.141476 2.611197 5.003659 4.932157 2.612958 3.415177 6.277188 6.219725 6.154209 6.804842 4.004057 4.570078 6.304297 4.788907 3.063413 2.460368 4.567427 3.603328 1.750457 0.000000 8.939083 4.346537 5.469636 5.763783 2.822125 2.767118 4.131515 3.496303 2.155920 5.102691 5.735559 2.460110 1.083994 3.394118 5.869148 6.606602 2.144101 3.864311 4.593047 3.393005 6.814835 7.461751 6.152567 7.541794 4.791551 4.169118 3.088624 4.328035 5.997402 4.900023 0.000000 8.561491 2.898067 2.892804 3.520427 5.239141 2.743622 2.657218 3.355543 2.159368 4.160418 4.963507 4.117622 3.394323 1.082320 6.019780 5.081087 3.863176 2.138037 3.282156 3.389088 6.986784 6.186250 3.239409 7.044422 2.224264 2.594462 4.052729 4.119375 4.454180 4.785346 4.299190 0.000000 4.871537 5.260772 5.599505 7.436889 2.929335 3.853873 3.802529 4.007295 5.323148 2.736689 2.151267 3.123507 5.926062 6.348224 1.084040 3.387998 7.317044 7.661463 6.495796 8.088340 2.142884 3.869373 6.906508 3.379601 4.495144 4.506965 4.377161 3.291725 3.549342 2.365533 5.501092 6.293490 0.000000 4.866081 3.846408 3.015593 5.262965 5.687001 4.071202 3.111199 3.837405 5.248875 2.732897 2.154095 4.883881 6.540662 5.329685 3.388298 1.083640 7.656714 6.650617 5.086527 7.709276 3.868736 2.137044 4.108185 3.377338 2.552831 3.953496 4.865556 3.246517 2.693588 3.774427 6.826675 4.576857 4.289473 0.000000 11.129651 5.683539 6.734793 6.311139 5.233205 4.705470 5.880229 5.359386 3.403030 7.128428 7.911777 4.818259 2.146663 3.865136 8.227046 8.622362 1.084039 3.391912 5.404455 2.152831 9.168897 9.525164 7.005085 9.765052 6.310729 5.651594 4.948055 6.366687 7.865258 7.025645 2.458568 4.947207 7.921847 8.633034 0.000000 10.825570 4.672075 4.882070 4.368536 6.838530 4.687109 4.951085 5.266835 3.402380 6.480442 7.365503 5.834427 3.864175 2.144461 8.328745 7.513788 3.391556 1.083839 4.351723 2.153087 9.291917 8.559658 4.666292 9.382246 4.667265 4.607411 5.599336 6.223995 6.755599 6.937825 4.948109 2.450233 8.483734 6.988045 4.292740 0.000000 7.820833 2.138698 3.239860 2.146580 5.601627 3.769615 4.895557 2.847122 3.408913 6.061862 6.032443 4.704671 3.716430 3.538993 6.475408 6.015548 4.122404 3.959921 1.079071 4.238137 6.869692 6.432296 3.152188 6.838178 4.643296 5.473229 2.533279 3.701876 6.842564 6.581090 4.166430 3.855123 6.794622 5.981918 4.789995 4.527885 0.000000 11.957741 5.827061 6.520708 5.735167 6.855861 5.429128 6.204889 6.057034 3.892525 7.685062 8.578629 6.116217 3.399960 3.399159 9.246508 9.004763 2.153420 2.153579 5.316861 1.083892 10.218539 9.995352 6.418809 10.552048 6.279962 5.833702 5.965276 7.127052 8.183545 7.854156 4.287520 4.282051 9.162564 8.715142 2.485032 2.484814 4.963137 0.000000 2.865253 6.030443 6.292163 8.002850 4.919642 5.567504 5.669167 5.015975 7.050672 4.691919 3.414722 5.069303 7.647934 8.012798 2.158674 3.867896 9.020187 9.329421 7.156889 9.784909 1.082488 3.400983 7.481509 2.148851 6.032299 6.585125 5.214103 4.019355 5.382904 4.686298 7.194989 7.872107 2.475983 4.951159 9.596782 10.108481 7.460513 10.850414 0.000000 2.863789 4.846949 4.163091 6.037657 6.924247 5.718394 5.227258 4.881724 6.992966 4.685785 3.414050 6.306716 8.132104 7.230342 3.867796 2.155815 9.296449 8.516691 5.908899 9.472206 3.400046 1.082364 5.015636 2.150157 4.761033 6.215311 5.631652 3.983435 4.856321 5.529018 8.251861 6.578341 4.951655 2.469273 10.190607 8.888082 6.730435 10.473585 4.290169 0.000000 7.473188 3.134446 2.101233 2.152582 7.676400 5.171329 5.020601 4.481031 5.285605 5.937441 5.813871 6.569287 6.434068 4.583040 6.862195 4.992575 6.923776 5.246343 3.135442 6.406903 7.181382 5.404242 1.079357 6.517112 4.020940 5.597896 5.176963 4.733108 6.119041 6.933085 7.152988 3.818168 7.627385 4.304370 7.915804 5.113839 4.164578 7.094172 8.129920 5.142899 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125278 0.1406675 0.1202423 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 8.89D-07 NBFU= 636 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75321154631 -1413.75321155 1 1.408525939467e+03 -7.513988449680e+03 2.588622570861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT439.500S Mon Jul 12 20:00:12 2021 GINC-CIBELES24 PAULAPLA 12-Jul-2021 0 Wavefunction fenbuconazole CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7532115 RMSD=7.021e-09 Dipole=-0.3621954,0.543079,-1.0228461 Quadrupole=4.4437333,-3.2437636,-1.1999697,7.2791183,0.756216,-5.0500077 PG=C01 [X(C19H17Cl1N4)] 0 2.730684904 -0.9806512984 4.8184127922 0 -1.2900449876 1.0961048139 0.3887602031 0 -0.4195049346 2.1368656908 0.4969090463 0 -2.5563244142 2.873777587 0.6262611758 0 -0.0181064234 -3.1212463706 -1.4681906923 0 -0.3955141669 -0.529745576 -1.331435733 0 0.950150977 0.1839314482 -1.6924311964 0 -0.8441716479 -0.2633720922 0.1579012525 0 -1.5373001635 -0.0981258352 -2.2680726485 0 2.2547697963 -0.484919263 -1.2102071838 0 2.4100316756 -0.6151276678 0.2895817561 0 -0.1948472382 -1.9827594003 -1.4255198977 0 -2.5276098457 -0.9999690847 -2.6688629093 0 -1.6469502772 1.2400356578 -2.6634169043 0 2.3964480194 -1.8683232871 0.9088208874 0 2.5378174805 0.5226799403 1.0944751694 0 -3.5993729441 -0.5762321015 -3.4533303397 0 -2.7193118795 1.6631854256 -3.4444571211 0 -2.5569575911 1.5651500259 0.4603908344 0 -3.6994215641 0.7569263514 -3.8436789704 0 2.4972959864 -1.9908008947 2.2942030783 0 2.6384351642 0.4203395824 2.4779838172 0 -1.2286594585 3.1741060407 0.6393967151 0 2.6140906418 -0.8411966795 3.0671387443 0 0.8972217106 1.1995756807 -1.3003007591 0 0.993909289 0.2554907017 -2.7817488975 0 -1.6842596013 -0.918757101 0.389547021 0 -0.0299432123 -0.4845910764 0.8433731467 0 3.0772382981 0.1225719509 -1.6027033771 0 2.3534371659 -1.469673015 -1.6731893916 0 -2.4612999208 -2.0427612913 -2.3803664185 0 -0.9082687256 1.9659989269 -2.3491812057 0 2.2846967952 -2.7626743242 0.3065000165 0 2.5260207459 1.5069045004 0.6412216332 0 -4.3526324688 -1.292727856 -3.7605350299 0 -2.7904004635 2.7055566854 -3.7327544702 0 -3.4218502545 0.924669745 0.3820303164 0 -4.5332447888 1.0872248371 -4.4523364794 0 2.4812468757 -2.9647458085 2.7663837122 0 2.7261466151 1.3058683715 3.0941466927 0 -0.8482379443 4.176558407 0.7634109844 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF16/opt- #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 fenbuconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 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 662 A 638 A 638 1017 662 88 88 2103.1385844988 41 41 41 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 -0.0518566934 0.000000 6.332536 0.000000 6.190154 1.361146 0.000000 7.770664 2.195448 2.264016 0.000000 7.187446 4.780392 5.627653 6.838830 0.000000 6.913543 2.530346 3.233301 4.481701 2.622406 0.000000 6.849646 3.190908 3.237765 4.990689 3.451377 1.565397 0.000000 5.917301 1.449233 2.460977 3.604516 3.390281 1.578092 2.615990 0.000000 8.319424 2.923368 3.726899 4.271743 3.476639 1.538590 2.568722 2.528455 0.000000 6.067661 4.197862 4.115792 6.148178 3.490379 2.653434 1.543351 3.394737 3.955816 0.000000 4.554859 4.077833 3.952560 6.078693 3.907205 3.241308 2.588073 3.275807 4.731841 1.513416 0.000000 6.967758 3.737710 4.551650 5.776879 1.152914 1.469819 2.465119 2.425930 2.462503 2.879324 3.405493 0.000000 9.149281 3.908216 4.930107 5.085723 3.498434 2.560401 3.801297 3.371518 1.398094 5.026341 5.768952 2.820206 0.000000 8.948347 3.076342 3.506934 3.783921 4.806504 2.544090 2.967003 3.296138 1.399642 4.506740 5.349854 3.745317 2.406909 0.000000 4.023007 4.759047 4.913329 6.862748 3.612489 3.821726 3.615251 3.693422 5.357297 2.534593 1.397906 3.489564 6.148187 6.226704 0.000000 4.020561 3.934384 3.421759 5.630024 5.135971 3.949314 3.225257 3.596234 5.319653 2.531192 1.399567 4.482751 6.491512 5.669976 2.402363 0.000000 10.423767 4.784492 5.751248 5.443674 4.821135 3.843086 4.937285 4.553022 2.426018 6.269843 7.079820 4.204894 1.394137 2.781141 7.526469 7.717205 0.000000 10.245358 4.130126 4.587794 4.250041 5.838915 3.830645 4.326979 4.494971 2.425541 5.860692 6.741211 4.872570 2.780411 1.392494 7.589044 7.038471 2.406154 0.000000 7.309762 1.352850 2.212893 1.319098 5.668113 3.503008 4.340762 2.523614 3.354206 5.490574 5.427133 4.660889 4.046347 3.269860 6.043679 5.238849 4.581415 3.909451 0.000000 10.926906 4.881975 5.612735 5.076228 5.851090 4.345422 5.155067 5.020568 2.808633 6.627952 7.502786 5.063143 2.416613 2.416413 8.163199 7.958856 1.392729 1.393305 4.525866 0.000000 2.728829 5.244392 5.364292 7.210079 4.664843 4.862951 4.797538 4.325876 6.377660 3.821962 2.432817 4.591736 7.131862 7.224339 1.394437 2.785422 8.497324 8.573029 6.446172 9.144556 0.000000 2.729266 4.500497 4.027669 6.036039 5.930627 4.961773 4.505392 4.240141 6.342762 3.816994 2.431762 5.388851 7.429356 6.743177 2.785464 1.390933 8.665096 8.082415 5.689761 8.957965 2.422250 0.000000 7.099478 2.093962 1.323216 1.361273 6.748246 4.277479 4.373303 3.492266 4.388182 5.379942 5.265049 5.650302 5.482222 3.850217 6.216115 4.628553 6.036202 4.602476 2.094077 5.660865 6.580075 5.090978 0.000000 1.760682 5.115577 4.967659 6.818512 5.718068 5.338743 5.145201 4.555998 6.800785 4.307172 2.794203 5.420081 7.704804 7.438230 2.400144 2.399454 9.010763 8.781685 6.270995 9.495990 1.390202 1.392541 6.064925 0.000000 6.749343 2.765460 2.417074 4.294365 4.419900 2.159326 1.090000 2.701670 2.923612 2.165312 2.847713 3.366831 4.294232 2.886613 4.066928 2.980720 5.292296 4.229853 3.894231 5.271986 5.065491 4.232549 3.490067 5.117316 0.000000 7.893472 3.996900 4.035704 5.574416 3.761910 2.156502 1.092542 3.505610 2.606900 2.146560 3.492342 2.874415 3.740323 2.820899 4.483080 4.180928 4.716039 4.026015 4.983506 4.838025 5.750764 5.513296 5.016210 6.167430 1.759356 0.000000 6.253832 2.053065 3.308770 3.898698 3.328395 2.184943 3.534215 1.090384 2.785314 4.273568 4.106751 2.577774 3.173595 3.739300 4.221788 4.516702 4.307283 4.736808 2.633708 4.978855 4.718305 4.984018 4.125715 5.064714 3.742588 4.313765 0.000000 4.864985 2.071987 2.672795 4.208133 3.506482 2.205782 2.799609 1.087096 3.478876 3.071987 2.505435 2.723890 4.340479 4.229258 2.793989 2.769665 5.586671 5.498285 3.276266 6.080699 3.280322 3.257468 3.855463 3.473214 2.879477 3.838946 1.769526 0.000000 6.524411 4.897638 4.548952 6.653904 4.485712 3.543884 2.129863 4.315801 4.667482 1.095241 2.137781 3.894914 5.814733 4.969084 3.276415 2.779538 6.963497 6.274196 6.171025 7.165717 4.470856 4.115000 5.734076 4.790697 2.450277 2.397514 5.265481 4.000814 0.000000 6.520917 4.910175 5.040402 6.946855 2.897229 2.925234 2.168868 3.877210 4.168077 1.092624 2.141476 2.611197 5.003659 4.932157 2.612958 3.415177 6.277188 6.219725 6.154209 6.804842 4.004057 4.570078 6.304297 4.788907 3.063413 2.460368 4.567427 3.603328 1.750457 0.000000 8.939083 4.346537 5.469636 5.763783 2.822125 2.767118 4.131515 3.496303 2.155920 5.102691 5.735559 2.460110 1.083994 3.394118 5.869148 6.606602 2.144101 3.864311 4.593047 3.393005 6.814835 7.461751 6.152567 7.541794 4.791551 4.169118 3.088624 4.328035 5.997402 4.900023 0.000000 8.561491 2.898067 2.892804 3.520427 5.239141 2.743622 2.657218 3.355543 2.159368 4.160418 4.963507 4.117622 3.394323 1.082320 6.019780 5.081087 3.863176 2.138037 3.282156 3.389088 6.986784 6.186250 3.239409 7.044422 2.224264 2.594462 4.052729 4.119375 4.454180 4.785346 4.299190 0.000000 4.871537 5.260772 5.599505 7.436889 2.929335 3.853873 3.802529 4.007295 5.323148 2.736689 2.151267 3.123507 5.926062 6.348224 1.084040 3.387998 7.317044 7.661463 6.495796 8.088340 2.142884 3.869373 6.906508 3.379601 4.495144 4.506965 4.377161 3.291725 3.549342 2.365533 5.501092 6.293490 0.000000 4.866081 3.846408 3.015593 5.262965 5.687001 4.071202 3.111199 3.837405 5.248875 2.732897 2.154095 4.883881 6.540662 5.329685 3.388298 1.083640 7.656714 6.650617 5.086527 7.709276 3.868736 2.137044 4.108185 3.377338 2.552831 3.953496 4.865556 3.246517 2.693588 3.774427 6.826675 4.576857 4.289473 0.000000 11.129651 5.683539 6.734793 6.311139 5.233205 4.705470 5.880229 5.359386 3.403030 7.128428 7.911777 4.818259 2.146663 3.865136 8.227046 8.622362 1.084039 3.391912 5.404455 2.152831 9.168897 9.525164 7.005085 9.765052 6.310729 5.651594 4.948055 6.366687 7.865258 7.025645 2.458568 4.947207 7.921847 8.633034 0.000000 10.825570 4.672075 4.882070 4.368536 6.838530 4.687109 4.951085 5.266835 3.402380 6.480442 7.365503 5.834427 3.864175 2.144461 8.328745 7.513788 3.391556 1.083839 4.351723 2.153087 9.291917 8.559658 4.666292 9.382246 4.667265 4.607411 5.599336 6.223995 6.755599 6.937825 4.948109 2.450233 8.483734 6.988045 4.292740 0.000000 7.820833 2.138698 3.239860 2.146580 5.601627 3.769615 4.895557 2.847122 3.408913 6.061862 6.032443 4.704671 3.716430 3.538993 6.475408 6.015548 4.122404 3.959921 1.079071 4.238137 6.869692 6.432296 3.152188 6.838178 4.643296 5.473229 2.533279 3.701876 6.842564 6.581090 4.166430 3.855123 6.794622 5.981918 4.789995 4.527885 0.000000 11.957741 5.827061 6.520708 5.735167 6.855861 5.429128 6.204889 6.057034 3.892525 7.685062 8.578629 6.116217 3.399960 3.399159 9.246508 9.004763 2.153420 2.153579 5.316861 1.083892 10.218539 9.995352 6.418809 10.552048 6.279962 5.833702 5.965276 7.127052 8.183545 7.854156 4.287520 4.282051 9.162564 8.715142 2.485032 2.484814 4.963137 0.000000 2.865253 6.030443 6.292163 8.002850 4.919642 5.567504 5.669167 5.015975 7.050672 4.691919 3.414722 5.069303 7.647934 8.012798 2.158674 3.867896 9.020187 9.329421 7.156889 9.784909 1.082488 3.400983 7.481509 2.148851 6.032299 6.585125 5.214103 4.019355 5.382904 4.686298 7.194989 7.872107 2.475983 4.951159 9.596782 10.108481 7.460513 10.850414 0.000000 2.863789 4.846949 4.163091 6.037657 6.924247 5.718394 5.227258 4.881724 6.992966 4.685785 3.414050 6.306716 8.132104 7.230342 3.867796 2.155815 9.296449 8.516691 5.908899 9.472206 3.400046 1.082364 5.015636 2.150157 4.761033 6.215311 5.631652 3.983435 4.856321 5.529018 8.251861 6.578341 4.951655 2.469273 10.190607 8.888082 6.730435 10.473585 4.290169 0.000000 7.473188 3.134446 2.101233 2.152582 7.676400 5.171329 5.020601 4.481031 5.285605 5.937441 5.813871 6.569287 6.434068 4.583040 6.862195 4.992575 6.923776 5.246343 3.135442 6.406903 7.181382 5.404242 1.079357 6.517112 4.020940 5.597896 5.176963 4.733108 6.119041 6.933085 7.152988 3.818168 7.627385 4.304370 7.915804 5.113839 4.164578 7.094172 8.129920 5.142899 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125278 0.1406675 0.1202423 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= 638 RedAO= T EigKep= 1.13D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 8.89D-07 NBFU= 636 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75321154631 -1413.75321155 1 1.408525939467e+03 -7.513988449680e+03 2.588622570861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0420 245.90 0.0052 0.000 86 92 -0.12614 87 90 -0.16663 87 91 0.15696 87 92 -0.20146 88 89 0.19929 88 91 0.48803 88 92 0.29473 -1413.56792311 2 Singlet-A 5.2900 234.38 0.0022 0.000 85 89 0.44198 85 91 -0.10705 86 90 0.35921 86 91 0.11752 86 92 -0.11379 87 90 -0.18372 88 89 0.11773 88 90 0.23414 3 Singlet-A 5.3322 232.52 0.0021 0.000 88 89 0.65934 88 91 -0.17856 4 Singlet-A 5.4387 227.97 0.0657 0.000 85 89 -0.14993 86 90 -0.13633 87 91 0.10506 88 90 0.64287 5 Singlet-A 5.5604 222.98 0.0495 0.000 87 91 0.14695 88 91 -0.35329 88 92 0.51548 88 93 0.22683 6 Singlet-A 5.6006 221.38 0.0644 0.000 87 91 -0.10360 88 91 0.12000 88 92 -0.15543 88 93 0.65131 7 Singlet-A 5.8653 211.39 0.0209 0.000 85 90 -0.34614 86 89 0.42798 87 89 -0.36258 87 90 0.11160 8 Singlet-A 5.9163 209.56 0.0070 0.000 83 89 0.14135 83 93 -0.27760 85 90 -0.10345 86 89 0.33547 86 93 -0.10417 87 89 0.43512 87 93 -0.17736 9 Singlet-A 5.9300 209.08 0.0031 0.000 88 94 0.42725 88 95 0.11586 88 96 0.41196 88 97 -0.16756 88 100 -0.22605 10 Singlet-A 5.9828 207.23 0.0012 0.000 83 89 -0.12265 83 93 0.35063 84 89 -0.12714 85 93 0.12561 86 89 0.20361 87 89 0.33957 87 90 0.19874 87 93 0.24311 PT29867.300S Mon Jul 12 20:31:20 2021 GINC-CIBELES24 PAULAPLA 12-Jul-2021 0 Electronic spectrum fenbuconazole CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7532115 RMSD=7.347e-09 PG=C01 [X(C19H17Cl1N4)] 0 2.730684904 -0.9806512984 4.8184127922 0 -1.2900449876 1.0961048139 0.3887602031 0 -0.4195049346 2.1368656908 0.4969090463 0 -2.5563244142 2.873777587 0.6262611758 0 -0.0181064234 -3.1212463706 -1.4681906923 0 -0.3955141669 -0.529745576 -1.331435733 0 0.950150977 0.1839314482 -1.6924311964 0 -0.8441716479 -0.2633720922 0.1579012525 0 -1.5373001635 -0.0981258352 -2.2680726485 0 2.2547697963 -0.484919263 -1.2102071838 0 2.4100316756 -0.6151276678 0.2895817561 0 -0.1948472382 -1.9827594003 -1.4255198977 0 -2.5276098457 -0.9999690847 -2.6688629093 0 -1.6469502772 1.2400356578 -2.6634169043 0 2.3964480194 -1.8683232871 0.9088208874 0 2.5378174805 0.5226799403 1.0944751694 0 -3.5993729441 -0.5762321015 -3.4533303397 0 -2.7193118795 1.6631854256 -3.4444571211 0 -2.5569575911 1.5651500259 0.4603908344 0 -3.6994215641 0.7569263514 -3.8436789704 0 2.4972959864 -1.9908008947 2.2942030783 0 2.6384351642 0.4203395824 2.4779838172 0 -1.2286594585 3.1741060407 0.6393967151 0 2.6140906418 -0.8411966795 3.0671387443 0 0.8972217106 1.1995756807 -1.3003007591 0 0.993909289 0.2554907017 -2.7817488975 0 -1.6842596013 -0.918757101 0.389547021 0 -0.0299432123 -0.4845910764 0.8433731467 0 3.0772382981 0.1225719509 -1.6027033771 0 2.3534371659 -1.469673015 -1.6731893916 0 -2.4612999208 -2.0427612913 -2.3803664185 0 -0.9082687256 1.9659989269 -2.3491812057 0 2.2846967952 -2.7626743242 0.3065000165 0 2.5260207459 1.5069045004 0.6412216332 0 -4.3526324688 -1.292727856 -3.7605350299 0 -2.7904004635 2.7055566854 -3.7327544702 0 -3.4218502545 0.924669745 0.3820303164 0 -4.5332447888 1.0872248371 -4.4523364794 0 2.4812468757 -2.9647458085 2.7663837122 0 2.7261466151 1.3058683715 3.0941466927 0 -0.8482379443 4.176558407 0.7634109844 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF16/opt- #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 fenbuconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 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 1241 A 1097 A 1097 1596 1241 88 88 2103.1385844988 41 41 41 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 -0.0518566934 0.000000 6.332536 0.000000 6.190154 1.361146 0.000000 7.770664 2.195448 2.264016 0.000000 7.187446 4.780392 5.627653 6.838830 0.000000 6.913543 2.530346 3.233301 4.481701 2.622406 0.000000 6.849646 3.190908 3.237765 4.990689 3.451377 1.565397 0.000000 5.917301 1.449233 2.460977 3.604516 3.390281 1.578092 2.615990 0.000000 8.319424 2.923368 3.726899 4.271743 3.476639 1.538590 2.568722 2.528455 0.000000 6.067661 4.197862 4.115792 6.148178 3.490379 2.653434 1.543351 3.394737 3.955816 0.000000 4.554859 4.077833 3.952560 6.078693 3.907205 3.241308 2.588073 3.275807 4.731841 1.513416 0.000000 6.967758 3.737710 4.551650 5.776879 1.152914 1.469819 2.465119 2.425930 2.462503 2.879324 3.405493 0.000000 9.149281 3.908216 4.930107 5.085723 3.498434 2.560401 3.801297 3.371518 1.398094 5.026341 5.768952 2.820206 0.000000 8.948347 3.076342 3.506934 3.783921 4.806504 2.544090 2.967003 3.296138 1.399642 4.506740 5.349854 3.745317 2.406909 0.000000 4.023007 4.759047 4.913329 6.862748 3.612489 3.821726 3.615251 3.693422 5.357297 2.534593 1.397906 3.489564 6.148187 6.226704 0.000000 4.020561 3.934384 3.421759 5.630024 5.135971 3.949314 3.225257 3.596234 5.319653 2.531192 1.399567 4.482751 6.491512 5.669976 2.402363 0.000000 10.423767 4.784492 5.751248 5.443674 4.821135 3.843086 4.937285 4.553022 2.426018 6.269843 7.079820 4.204894 1.394137 2.781141 7.526469 7.717205 0.000000 10.245358 4.130126 4.587794 4.250041 5.838915 3.830645 4.326979 4.494971 2.425541 5.860692 6.741211 4.872570 2.780411 1.392494 7.589044 7.038471 2.406154 0.000000 7.309762 1.352850 2.212893 1.319098 5.668113 3.503008 4.340762 2.523614 3.354206 5.490574 5.427133 4.660889 4.046347 3.269860 6.043679 5.238849 4.581415 3.909451 0.000000 10.926906 4.881975 5.612735 5.076228 5.851090 4.345422 5.155067 5.020568 2.808633 6.627952 7.502786 5.063143 2.416613 2.416413 8.163199 7.958856 1.392729 1.393305 4.525866 0.000000 2.728829 5.244392 5.364292 7.210079 4.664843 4.862951 4.797538 4.325876 6.377660 3.821962 2.432817 4.591736 7.131862 7.224339 1.394437 2.785422 8.497324 8.573029 6.446172 9.144556 0.000000 2.729266 4.500497 4.027669 6.036039 5.930627 4.961773 4.505392 4.240141 6.342762 3.816994 2.431762 5.388851 7.429356 6.743177 2.785464 1.390933 8.665096 8.082415 5.689761 8.957965 2.422250 0.000000 7.099478 2.093962 1.323216 1.361273 6.748246 4.277479 4.373303 3.492266 4.388182 5.379942 5.265049 5.650302 5.482222 3.850217 6.216115 4.628553 6.036202 4.602476 2.094077 5.660865 6.580075 5.090978 0.000000 1.760682 5.115577 4.967659 6.818512 5.718068 5.338743 5.145201 4.555998 6.800785 4.307172 2.794203 5.420081 7.704804 7.438230 2.400144 2.399454 9.010763 8.781685 6.270995 9.495990 1.390202 1.392541 6.064925 0.000000 6.749343 2.765460 2.417074 4.294365 4.419900 2.159326 1.090000 2.701670 2.923612 2.165312 2.847713 3.366831 4.294232 2.886613 4.066928 2.980720 5.292296 4.229853 3.894231 5.271986 5.065491 4.232549 3.490067 5.117316 0.000000 7.893472 3.996900 4.035704 5.574416 3.761910 2.156502 1.092542 3.505610 2.606900 2.146560 3.492342 2.874415 3.740323 2.820899 4.483080 4.180928 4.716039 4.026015 4.983506 4.838025 5.750764 5.513296 5.016210 6.167430 1.759356 0.000000 6.253832 2.053065 3.308770 3.898698 3.328395 2.184943 3.534215 1.090384 2.785314 4.273568 4.106751 2.577774 3.173595 3.739300 4.221788 4.516702 4.307283 4.736808 2.633708 4.978855 4.718305 4.984018 4.125715 5.064714 3.742588 4.313765 0.000000 4.864985 2.071987 2.672795 4.208133 3.506482 2.205782 2.799609 1.087096 3.478876 3.071987 2.505435 2.723890 4.340479 4.229258 2.793989 2.769665 5.586671 5.498285 3.276266 6.080699 3.280322 3.257468 3.855463 3.473214 2.879477 3.838946 1.769526 0.000000 6.524411 4.897638 4.548952 6.653904 4.485712 3.543884 2.129863 4.315801 4.667482 1.095241 2.137781 3.894914 5.814733 4.969084 3.276415 2.779538 6.963497 6.274196 6.171025 7.165717 4.470856 4.115000 5.734076 4.790697 2.450277 2.397514 5.265481 4.000814 0.000000 6.520917 4.910175 5.040402 6.946855 2.897229 2.925234 2.168868 3.877210 4.168077 1.092624 2.141476 2.611197 5.003659 4.932157 2.612958 3.415177 6.277188 6.219725 6.154209 6.804842 4.004057 4.570078 6.304297 4.788907 3.063413 2.460368 4.567427 3.603328 1.750457 0.000000 8.939083 4.346537 5.469636 5.763783 2.822125 2.767118 4.131515 3.496303 2.155920 5.102691 5.735559 2.460110 1.083994 3.394118 5.869148 6.606602 2.144101 3.864311 4.593047 3.393005 6.814835 7.461751 6.152567 7.541794 4.791551 4.169118 3.088624 4.328035 5.997402 4.900023 0.000000 8.561491 2.898067 2.892804 3.520427 5.239141 2.743622 2.657218 3.355543 2.159368 4.160418 4.963507 4.117622 3.394323 1.082320 6.019780 5.081087 3.863176 2.138037 3.282156 3.389088 6.986784 6.186250 3.239409 7.044422 2.224264 2.594462 4.052729 4.119375 4.454180 4.785346 4.299190 0.000000 4.871537 5.260772 5.599505 7.436889 2.929335 3.853873 3.802529 4.007295 5.323148 2.736689 2.151267 3.123507 5.926062 6.348224 1.084040 3.387998 7.317044 7.661463 6.495796 8.088340 2.142884 3.869373 6.906508 3.379601 4.495144 4.506965 4.377161 3.291725 3.549342 2.365533 5.501092 6.293490 0.000000 4.866081 3.846408 3.015593 5.262965 5.687001 4.071202 3.111199 3.837405 5.248875 2.732897 2.154095 4.883881 6.540662 5.329685 3.388298 1.083640 7.656714 6.650617 5.086527 7.709276 3.868736 2.137044 4.108185 3.377338 2.552831 3.953496 4.865556 3.246517 2.693588 3.774427 6.826675 4.576857 4.289473 0.000000 11.129651 5.683539 6.734793 6.311139 5.233205 4.705470 5.880229 5.359386 3.403030 7.128428 7.911777 4.818259 2.146663 3.865136 8.227046 8.622362 1.084039 3.391912 5.404455 2.152831 9.168897 9.525164 7.005085 9.765052 6.310729 5.651594 4.948055 6.366687 7.865258 7.025645 2.458568 4.947207 7.921847 8.633034 0.000000 10.825570 4.672075 4.882070 4.368536 6.838530 4.687109 4.951085 5.266835 3.402380 6.480442 7.365503 5.834427 3.864175 2.144461 8.328745 7.513788 3.391556 1.083839 4.351723 2.153087 9.291917 8.559658 4.666292 9.382246 4.667265 4.607411 5.599336 6.223995 6.755599 6.937825 4.948109 2.450233 8.483734 6.988045 4.292740 0.000000 7.820833 2.138698 3.239860 2.146580 5.601627 3.769615 4.895557 2.847122 3.408913 6.061862 6.032443 4.704671 3.716430 3.538993 6.475408 6.015548 4.122404 3.959921 1.079071 4.238137 6.869692 6.432296 3.152188 6.838178 4.643296 5.473229 2.533279 3.701876 6.842564 6.581090 4.166430 3.855123 6.794622 5.981918 4.789995 4.527885 0.000000 11.957741 5.827061 6.520708 5.735167 6.855861 5.429128 6.204889 6.057034 3.892525 7.685062 8.578629 6.116217 3.399960 3.399159 9.246508 9.004763 2.153420 2.153579 5.316861 1.083892 10.218539 9.995352 6.418809 10.552048 6.279962 5.833702 5.965276 7.127052 8.183545 7.854156 4.287520 4.282051 9.162564 8.715142 2.485032 2.484814 4.963137 0.000000 2.865253 6.030443 6.292163 8.002850 4.919642 5.567504 5.669167 5.015975 7.050672 4.691919 3.414722 5.069303 7.647934 8.012798 2.158674 3.867896 9.020187 9.329421 7.156889 9.784909 1.082488 3.400983 7.481509 2.148851 6.032299 6.585125 5.214103 4.019355 5.382904 4.686298 7.194989 7.872107 2.475983 4.951159 9.596782 10.108481 7.460513 10.850414 0.000000 2.863789 4.846949 4.163091 6.037657 6.924247 5.718394 5.227258 4.881724 6.992966 4.685785 3.414050 6.306716 8.132104 7.230342 3.867796 2.155815 9.296449 8.516691 5.908899 9.472206 3.400046 1.082364 5.015636 2.150157 4.761033 6.215311 5.631652 3.983435 4.856321 5.529018 8.251861 6.578341 4.951655 2.469273 10.190607 8.888082 6.730435 10.473585 4.290169 0.000000 7.473188 3.134446 2.101233 2.152582 7.676400 5.171329 5.020601 4.481031 5.285605 5.937441 5.813871 6.569287 6.434068 4.583040 6.862195 4.992575 6.923776 5.246343 3.135442 6.406903 7.181382 5.404242 1.079357 6.517112 4.020940 5.597896 5.176963 4.733108 6.119041 6.933085 7.152988 3.818168 7.627385 4.304370 7.915804 5.113839 4.164578 7.094172 8.129920 5.142899 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125278 0.1406675 0.1202423 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= 1097 RedAO= T EigKep= 1.09D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.80D-07 NBFU= 1092 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= 1222 1219 1219 1222 1222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75792067453 -1413.82294479934 -0.065024124809 -1413.82283584229 0.000108957054 -1413.82322293501 -0.000387092726 -1413.82328657046 -0.000063635451 -1413.82329504247 -0.000008472010 -1413.82329668776 -0.000001645282 -1413.82329681633 -0.000000128573 -1413.82329682919 -0.000000012858 -1413.82329682986 -0.000000000669 -1413.82329682964 0.000000000221 -1413.82329682982 -0.000000000184 -1413.82329682977 0.000000000054 -1413.82329683 13 1.408211949085e+03 -7.514073381660e+03 2.588951407940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT28592S Mon Jul 12 21:01:09 2021 GINC-CIBELES24 PAULAPLA 12-Jul-2021 0 Single Point fenbuconazole CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8232968 RMSD=2.742e-09 Dipole=-0.3535898,0.5579994,-1.0045969 Quadrupole=4.5430885,-3.4146021,-1.1284864,7.0714421,0.6765389,-4.9543998 PG=C01 [X(C19H17Cl1N4)] 0 2.730684904 -0.9806512984 4.8184127922 0 -1.2900449876 1.0961048139 0.3887602031 0 -0.4195049346 2.1368656908 0.4969090463 0 -2.5563244142 2.873777587 0.6262611758 0 -0.0181064234 -3.1212463706 -1.4681906923 0 -0.3955141669 -0.529745576 -1.331435733 0 0.950150977 0.1839314482 -1.6924311964 0 -0.8441716479 -0.2633720922 0.1579012525 0 -1.5373001635 -0.0981258352 -2.2680726485 0 2.2547697963 -0.484919263 -1.2102071838 0 2.4100316756 -0.6151276678 0.2895817561 0 -0.1948472382 -1.9827594003 -1.4255198977 0 -2.5276098457 -0.9999690847 -2.6688629093 0 -1.6469502772 1.2400356578 -2.6634169043 0 2.3964480194 -1.8683232871 0.9088208874 0 2.5378174805 0.5226799403 1.0944751694 0 -3.5993729441 -0.5762321015 -3.4533303397 0 -2.7193118795 1.6631854256 -3.4444571211 0 -2.5569575911 1.5651500259 0.4603908344 0 -3.6994215641 0.7569263514 -3.8436789704 0 2.4972959864 -1.9908008947 2.2942030783 0 2.6384351642 0.4203395824 2.4779838172 0 -1.2286594585 3.1741060407 0.6393967151 0 2.6140906418 -0.8411966795 3.0671387443 0 0.8972217106 1.1995756807 -1.3003007591 0 0.993909289 0.2554907017 -2.7817488975 0 -1.6842596013 -0.918757101 0.389547021 0 -0.0299432123 -0.4845910764 0.8433731467 0 3.0772382981 0.1225719509 -1.6027033771 0 2.3534371659 -1.469673015 -1.6731893916 0 -2.4612999208 -2.0427612913 -2.3803664185 0 -0.9082687256 1.9659989269 -2.3491812057 0 2.2846967952 -2.7626743242 0.3065000165 0 2.5260207459 1.5069045004 0.6412216332 0 -4.3526324688 -1.292727856 -3.7605350299 0 -2.7904004635 2.7055566854 -3.7327544702 0 -3.4218502545 0.924669745 0.3820303164 0 -4.5332447888 1.0872248371 -4.4523364794 0 2.4812468757 -2.9647458085 2.7663837122 0 2.7261466151 1.3058683715 3.0941466927 0 -0.8482379443 4.176558407 0.7634109844