Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization triflumizole_E CONF216 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941218/Gau-18596.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941218/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF216/opt-b #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 triflumizole_E CONF216 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 2 2 2 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 -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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7253 1.3348 1.3314 1.3452 1.3952 1.4096 1.3908 1.3833 1.3745 1.2615 1.3874 1.2913 1.3721 1.5091 1.1012 1.0963 1.5143 1.1013 1.0991 1.3997 1.3927 1.5223 1.0927 1.093 1.3875 1.5 1.3826 1.0817 1.3838 1.0804 1.3546 1.0743 1.0896 1.092 1.0892 1.0774 1.3849 1.0812 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.2424 128.6383 125.1698 106.1802 122.8311 105.8001 117.6704 116.2723 126.0514 108.0571 112.0396 111.8111 109.0068 109.1578 106.7135 109.2206 110.2564 110.2888 109.8306 110.3787 106.8442 121.385 119.7826 118.7137 113.4508 109.2926 107.3841 110.2306 109.9518 106.2438 120.2762 119.4555 120.2613 121.0261 118.931 120.0389 119.9625 120.6544 119.3829 105.3442 123.3325 131.3073 110.9533 111.2126 111.6801 107.3337 107.5525 107.9133 111.8624 121.4702 126.6655 107.3286 106.6852 112.0492 107.0544 112.2859 111.1196 119.5952 120.1206 120.2842 119.6261 119.9482 120.4257 110.8131 121.5508 127.6359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -178.237 -58.135 61.6134 174.6886 53.9172 -63.8407 -178.7871 0.3854 -0.2075 178.965 178.7817 -2.5226 -0.0093 178.6863 -178.8475 0.6697 -0.0027 179.5145 -178.0409 2.8769 -98.3271 85.6852 0.0134 -179.4732 -0.0197 -179.889 63.8396 -58.1488 -174.3594 -117.0669 120.9448 4.7341 -61.89 61.5599 176.4037 59.141 -177.4091 -62.5653 176.6938 -59.8563 54.9875 -176.3 4.6596 -0.2706 -179.3111 176.3715 -2.9037 0.2769 -178.9983 -176.9717 -57.5755 63.0448 60.0935 179.4897 -59.89 -56.7103 62.6859 -176.6938 0.1497 -179.7039 179.1823 -0.6713 179.8931 -59.2235 60.6498 0.8525 121.736 -118.3907 -0.1597 179.9063 179.1076 -0.8265 179.9568 -0.0285 -0.1877 179.827 0.0179 179.8773 -178.5313 1.3281 -179.9528 0.0325 -0.0189 179.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2132.7290919628 38 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= 604 RedAO= T EigKep= 1.51D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.32D-07 NBFU= 602 Berny optimization. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00416 0.00463 0.00573 0.00773 0.01235 0.01385 0.01656 0.01752 0.01914 0.02091 0.02138 0.02248 0.02259 0.02267 0.02276 0.02295 0.02297 0.02307 0.02319 0.02470 0.02571 0.02674 0.03273 0.03640 0.03680 0.04920 0.05419 0.05597 0.05631 0.05723 0.07154 0.07559 0.08486 0.10594 0.11104 0.11295 0.11360 0.12274 0.13723 0.14069 0.15452 0.15913 0.15977 0.15999 0.16000 0.16004 0.16006 0.16029 0.16036 0.21680 0.21939 0.22347 0.22627 0.22799 0.23605 0.23804 0.24205 0.24726 0.24851 0.24940 0.24990 0.25000 0.25014 0.25237 0.25419 0.27473 0.27987 0.30148 0.30509 0.31144 0.32003 0.33178 0.33539 0.33730 0.33892 0.34156 0.34485 0.34538 0.34656 0.34893 0.35196 0.35794 0.35852 0.35973 0.36177 0.36292 0.36451 0.38874 0.39793 0.43347 0.43519 0.44232 0.45792 0.46054 0.46970 0.47911 0.48011 0.48061 0.48492 0.50716 0.51209 0.53907 0.54793 0.56755 0.58818 0.67269 0.83613 -2.73701834e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31861 2.55048 2.54883 2.58029 2.67231 2.70097 2.65000 2.63948 2.62425 2.39971 2.64291 2.46037 2.62148 2.86532 2.07870 2.06905 2.87252 2.08169 2.07754 2.66030 2.64667 2.89357 2.06886 2.07041 2.63514 2.84623 2.62497 2.04658 2.62385 2.04256 2.57227 2.02984 2.06479 2.06961 2.06337 2.03592 2.63017 2.04570 2.03820 1.97539 2.23635 2.19459 1.85192 2.14372 1.84680 2.05979 2.02621 2.19681 1.89083 1.94269 1.94213 1.90128 1.90278 1.88350 1.89225 1.90957 1.91299 1.92927 1.93779 1.88191 2.12385 2.08925 2.06705 1.97234 1.89412 1.88090 1.92290 1.92532 1.86455 2.10561 2.08939 2.08801 2.11320 2.07002 2.09997 2.08753 2.09663 2.09902 1.84115 2.12889 2.31152 1.93852 1.93693 1.93395 1.87983 1.88573 1.88677 1.95057 2.11288 2.21954 1.86904 1.85762 1.96146 1.85875 1.96559 1.94452 2.08608 2.10179 2.09532 2.08587 2.09046 2.10686 1.93432 2.11768 2.23116 -3.11185 -1.02181 1.07980 3.09100 0.98571 -1.07444 3.02801 -0.14142 -0.14507 2.96869 3.11752 -0.07825 0.00253 3.08995 -3.11479 0.00704 0.00102 3.12285 3.13687 0.02612 -1.64812 1.57856 -0.00406 -3.12441 0.00578 -3.12968 1.16709 -0.94871 -3.00009 -2.00483 2.16256 0.11118 -1.08186 1.05633 3.06945 1.01116 -3.13383 -1.12071 3.09893 -1.04606 0.96706 -3.06720 0.09487 -0.00966 -3.13078 3.07111 -0.06821 0.01185 -3.12746 -3.12306 -1.03239 1.06399 1.03808 3.12875 -1.05805 -1.01628 1.07440 -3.11241 0.00390 -3.13451 3.12502 -0.01338 3.12473 -1.04564 1.04168 0.00341 2.11622 -2.07964 -0.00821 3.13550 3.13107 -0.00841 -3.14102 -0.00004 -0.00262 3.13836 -0.00512 3.12984 -3.08443 0.05053 -3.14005 0.00215 -0.00057 -3.14155 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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2.86530 2.07871 2.06906 2.87249 2.08169 2.07753 2.66027 2.64668 2.89355 2.06887 2.07041 2.63514 2.84628 2.62497 2.04658 2.62385 2.04256 2.57226 2.02985 2.06480 2.06961 2.06338 2.03592 2.63019 2.04570 2.03820 1.97538 2.23631 2.19463 1.85191 2.14370 1.84681 2.05984 2.02619 2.19677 1.89081 1.94267 1.94216 1.90131 1.90278 1.88349 1.89224 1.90954 1.91297 1.92929 1.93782 1.88192 2.12381 2.08927 2.06707 1.97235 1.89413 1.88091 1.92291 1.92532 1.86452 2.10559 2.08938 2.08804 2.11319 2.07001 2.09998 2.08754 2.09663 2.09901 1.84116 2.12888 2.31152 1.93853 1.93694 1.93396 1.87983 1.88572 1.88675 1.95057 2.11288 2.21954 1.86905 1.85763 1.96147 1.85876 1.96558 1.94449 2.08607 2.10179 2.09532 2.08588 2.09045 2.10686 1.93431 2.11768 2.23118 -3.11191 -1.02187 1.07974 3.09129 0.98600 -1.07413 3.02788 -0.14181 -0.14505 2.96845 3.11761 -0.07822 0.00249 3.08984 -3.11487 0.00693 0.00107 3.12287 3.13686 0.02641 -1.64866 1.57797 -0.00409 -3.12440 0.00578 -3.12968 1.16741 -0.94836 -2.99974 -2.00478 2.16263 0.11125 -1.08190 1.05630 3.06940 1.01109 -3.13389 -1.12079 3.09890 -1.04608 0.96702 -3.06718 0.09495 -0.00958 -3.13063 3.07106 -0.06821 0.01175 -3.12752 -3.12317 -1.03249 1.06389 1.03796 3.12864 -1.05817 -1.01637 1.07432 -3.11249 0.00388 -3.13449 3.12495 -0.01342 3.12446 -1.04591 1.04140 0.00320 2.11602 -2.07986 -0.00816 3.13553 3.13108 -0.00842 -3.14103 -0.00008 -0.00267 3.13828 -0.00509 3.12987 -3.08433 0.05063 -3.14006 0.00218 -0.00056 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001694 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.365840e-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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7561 1.3497 1.3488 1.3654 1.4141 1.4293 1.4023 1.3968 1.3887 1.2699 1.3986 1.302 1.3872 1.5163 1.1 1.0949 1.5201 1.1016 1.0994 1.4078 1.4006 1.5312 1.0948 1.0956 1.3945 1.5062 1.3891 1.083 1.3885 1.0809 1.3612 1.0741 1.0926 1.0952 1.0919 1.0774 1.3918 1.0825 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1816 128.1336 125.7405 106.107 122.8263 105.814 118.0171 116.0934 125.8678 108.3367 111.3078 111.2756 108.9356 109.0214 107.9168 108.4182 109.4101 109.6062 110.5389 111.0273 107.8258 121.6875 119.705 118.4331 113.007 108.5251 107.7676 110.1743 110.3128 106.8309 120.6423 119.7134 119.634 121.0774 118.6032 120.3194 119.6067 120.1279 120.2652 105.49 121.9763 132.4405 111.0691 110.9777 110.8073 107.7065 108.0443 108.1038 111.7596 121.0591 127.1702 107.0881 106.4336 112.3835 106.4985 112.6199 111.4127 119.5233 120.4238 120.0528 119.5115 119.7744 120.7141 110.8285 121.3342 127.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -178.2957 -58.5456 61.868 177.1015 56.4773 -61.5608 173.4921 -8.1026 -8.3119 170.0933 178.6209 -4.4832 0.1449 177.0409 -178.4644 0.4033 0.0587 178.9263 179.7295 1.4968 -94.4306 90.4451 -0.2328 -179.0154 0.331 -179.3175 66.8691 -54.3573 -171.8924 -114.8682 123.9054 6.3703 -61.986 60.5234 175.8667 57.9354 -179.5553 -64.212 177.5556 -59.9351 55.4082 -175.7378 5.4356 -0.5536 -179.3802 175.9616 -3.9079 0.6792 -179.1903 -178.9383 -59.1514 60.9624 59.4775 179.2644 -60.6218 -58.2285 61.5584 -178.3278 0.2232 -179.5944 179.0507 -0.7669 179.034 -59.9107 59.6841 0.1954 121.2508 -119.1544 -0.4703 179.6508 179.397 -0.4819 -179.9673 -0.0024 -0.1499 179.8149 -0.2932 179.3267 -176.7247 2.8951 -179.9119 0.1234 -0.0325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0401304044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152948 0.000000 6.061281 2.147758 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7.223234 3.334365 5.107292 6.480196 6.261531 5.296416 4.407551 2.805947 7.135783 2.178246 8.011684 7.336551 8.934987 4.146564 1.095189 6.262790 8.228695 8.329198 9.071602 5.031245 4.301203 5.151531 2.602189 3.803536 3.081756 2.531264 6.923028 9.700713 3.130390 1.766692 0.000000 9.803130 8.876547 7.983061 6.885327 2.641397 4.123085 5.449833 5.238244 4.383876 3.885860 2.815882 6.205818 2.173623 7.298090 6.281596 8.274667 3.351720 1.091890 5.166979 7.678106 7.387467 8.306416 4.198241 4.150808 4.711429 3.155690 3.829657 2.518588 3.079178 5.689898 9.160182 2.603598 1.767819 1.770549 0.000000 8.293763 5.699431 3.676552 4.442825 4.891517 2.152430 2.594503 2.133263 2.772030 4.248899 6.277650 3.886470 7.099487 4.646131 4.788356 5.968542 3.250755 6.953223 1.077363 4.460235 6.076842 6.570072 3.200484 4.561241 4.851865 6.511710 6.764781 7.121624 8.132632 4.698393 6.690145 4.227081 7.792296 7.194481 6.033568 0.000000 2.866831 6.016051 6.038310 6.003758 5.603909 6.560109 4.568624 8.427994 5.310349 5.362158 6.173454 3.409765 6.875189 3.870855 2.150436 3.395015 7.625719 7.984821 7.207264 5.376879 1.082540 2.148996 8.652503 6.332594 4.620978 7.029113 5.562666 6.259830 7.440763 2.483997 4.286250 7.668612 8.620538 8.698014 7.704069 6.864996 0.000000 11.359497 8.557991 6.997704 6.585195 5.053421 3.251195 5.524084 2.154962 4.594646 5.134523 5.957234 6.861933 6.253760 7.705949 7.621380 9.059035 2.194825 5.278789 3.166913 7.375435 8.982257 9.619184 1.078570 4.911136 6.210887 5.779383 6.935546 6.689144 7.151237 7.269729 9.776578 2.748596 5.916856 5.081407 4.421539 4.185354 9.655656 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3104861 0.1463105 0.1148455 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.8044065446 38 38 38 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 -0.0401167523 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2118.7364813422 38 38 38 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 -0.0402609668 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2118.2139544233 38 38 38 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 -0.0402858153 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2118.6128391597 38 38 38 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 -0.0402536126 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2119.5486750247 38 38 38 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 -0.0402803519 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2119.7929859524 38 38 38 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 -0.0402628139 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2119.9713662080 38 38 38 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 -0.0402642029 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.2377181625 38 38 38 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 -0.0402859528 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.2200953515 38 38 38 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 -0.0402869822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.2194480514 38 38 38 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 -0.0402888759 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.2038860848 38 38 38 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 -0.0402867302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.1498651801 38 38 38 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 -0.0402811337 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= 604 RedAO= T EigKep= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.15D-07 NBFU= 603 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.66001836721 -1579.84098169443 -0.180963327221 -1580.13445836117 -0.293476666735 -1580.16879613903 -0.034337777865 -1580.18671748551 -0.017921346474 -1580.18740350762 -0.000686022113 -1580.18750454286 -0.000101035245 -1580.18752014141 -0.000015598547 -1580.18752102225 -0.000000880842 -1580.18752122805 -0.000000205797 -1580.18752124082 -0.000000012767 -1580.18752124270 -0.000000001885 -1580.18752124275 -0.000000000043 -1580.18752124304 -0.000000000291 -1580.18752124270 0.000000000337 -1580.18752124 15 1.575552516256e+03 -7.981766148483e+03 2.693337149425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. 2.12574119e-01 2.05432977e+00 7.30864878e-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 17 9 9 9 8 7 7 7 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 -0.013559157 0.005301044 0.001881698 -0.011036612 -0.006251730 0.008131632 0.004876291 -0.011415914 -0.009743378 0.012887446 0.002048228 0.010271632 0.005008357 0.001862304 -0.006940204 -0.002800488 0.002751618 0.002398962 -0.003358752 -0.004624484 -0.006209670 0.008094733 -0.009242380 -0.008823309 0.001024295 0.002896322 0.004214797 -0.006982438 -0.007093349 0.004578985 -0.000148372 0.007637543 0.008051766 0.000283920 0.000805234 0.000340058 -0.000486975 0.002977384 -0.000032407 -0.001685653 0.000368310 -0.000797098 0.001661249 0.003425611 -0.003928858 -0.004101792 -0.002899264 0.003474646 0.005989774 0.005457558 0.008861073 0.003425884 -0.000702961 -0.001108446 -0.011639386 -0.005416903 -0.009412736 -0.005666588 0.009762463 -0.004728327 0.000130321 0.004874909 -0.002990349 0.005927562 -0.002509323 -0.000668401 0.012271856 0.000579665 0.004078966 0.001426287 0.000036481 0.000019402 -0.000133879 0.000310912 -0.000874016 0.000776466 -0.001829645 0.000071159 -0.001607389 -0.000325913 -0.000596411 -0.001124893 -0.000299611 -0.001556342 0.000024408 0.001338565 0.001560920 0.001179516 0.000232514 -0.000229251 0.000559820 -0.001317718 0.000652479 -0.001483870 0.000818961 -0.000548954 0.001331402 0.001891168 -0.000551968 0.000526286 -0.001116749 0.001941558 -0.001180857 -0.001661958 -0.001150274 -0.000369669 0.000428860 0.000551842 -0.000761127 0.000893254 -0.000276319 0.000722029 0.000008993 0.000085140 0.013559157 0.004742095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19112283026 -1580.19114145801 -0.000018627758 -1580.19114120123 0.000000256780 -1580.19114169479 -0.000000493559 -1580.19114170055 -0.000000005758 -1580.19114170343 -0.000000002879 -1580.19114170337 0.000000000063 -1580.19114170364 -0.000000000277 -1580.19114170367 -0.000000000026 -1580.19114170 9 1.574900999196e+03 -7.956137900605e+03 2.680936175658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT102137.600S Fri Dec 10 14:19:56 2021 1.79325998e-01 2.10076717e+00 6.54392383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1911417 9.94E-9 7.885E-6 -2.0310423,-0.4128034,2.4438457,8.2235135,9.1133914,-1.7616287 C01 [X(C15H15Cl1F3N3O1)] 0.0449631 1.9894316 0.9559028 0.000006888 -0.000001400 -0.000001597 0.000010769 0.000005342 -0.000008038 -0.000004739 0.000012113 0.000008490 -0.000006308 0.000000173 -0.000009430 0.000006349 -0.000015911 0.000001065 -0.000012900 0.000004319 0.000004160 -0.000010236 -0.000007612 0.000017751 0.000000211 -0.000005291 -0.000005084 0.000013342 0.000011713 -0.000019608 -0.000004078 0.000008968 -0.000004034 0.000001327 0.000012643 -0.000003548 0.000002377 -0.000004442 -0.000000209 0.000000764 -0.000012256 -0.000001785 -0.000006137 0.000018427 -0.000014967 -0.000003503 0.000013111 0.000000104 0.000012259 -0.000002934 -0.000005728 -0.000005083 -0.000000205 0.000009576 -0.000008146 0.000004652 0.000002430 -0.000002206 -0.000007525 -0.000007733 0.000006281 -0.000035103 0.000019572 0.000012348 -0.000000185 -0.000005296 -0.000025692 0.000002979 0.000008383 0.000011058 0.000001783 0.000001868 0.000001778 -0.000000613 0.000005310 -0.000004250 -0.000004450 0.000001176 0.000002957 -0.000002473 0.000002681 -0.000001617 -0.000004072 0.000003117 -0.000000834 0.000003353 -0.000000478 -0.000000037 0.000002602 0.000001940 0.000001821 -0.000000202 0.000000656 -0.000002297 0.000000776 0.000001632 0.000002197 0.000005350 -0.000003128 0.000002466 0.000001005 -0.000000780 0.000002298 -0.000002418 0.000000932 0.000001145 -0.000004321 -0.000000040 -0.000000569 0.000001046 -0.000000471 0.000000230 0.000001633 -0.000000672 -0.000000235 -0.000000577 0.000001782 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization triflumizole_E CONF216 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF216 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF216/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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7561 1.3497 1.3488 1.3654 1.4141 1.4293 1.4023 1.3968 1.3887 1.2699 1.3986 1.302 1.3872 1.5163 1.1 1.0949 1.5201 1.1016 1.0994 1.4078 1.4006 1.5312 1.0948 1.0956 1.3945 1.5062 1.3891 1.083 1.3885 1.0809 1.3612 1.0741 1.0926 1.0952 1.0919 1.0774 1.3918 1.0825 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1816 128.1336 125.7405 106.107 122.8263 105.814 118.0171 116.0934 125.8678 108.3367 111.3078 111.2756 108.9356 109.0214 107.9168 108.4182 109.4101 109.6062 110.5389 111.0273 107.8258 121.6875 119.705 118.4331 113.007 108.5251 107.7676 110.1743 110.3128 106.8309 120.6423 119.7134 119.634 121.0774 118.6032 120.3194 119.6067 120.1279 120.2652 105.49 121.9763 132.4405 111.0691 110.9777 110.8073 107.7065 108.0443 108.1038 111.7596 121.0591 127.1702 107.0881 106.4336 112.3835 106.4985 112.6199 111.4127 119.5233 120.4238 120.0528 119.5115 119.7744 120.7141 110.8285 121.3342 127.8362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -178.2957 -58.5456 61.868 177.1015 56.4773 -61.5608 173.4921 -8.1026 -8.3119 170.0933 178.6209 -4.4832 0.1449 177.0409 -178.4644 0.4033 0.0587 178.9263 179.7295 1.4968 -94.4306 90.4451 -0.2328 -179.0154 0.331 -179.3175 66.8691 -54.3573 -171.8924 -114.8682 123.9054 6.3703 -61.986 60.5234 175.8667 57.9354 -179.5553 -64.212 177.5556 -59.9351 55.4082 -175.7378 5.4356 -0.5536 -179.3802 175.9616 -3.9079 0.6792 -179.1903 -178.9383 -59.1514 60.9624 59.4775 179.2644 -60.6218 -58.2285 61.5584 -178.3278 0.2232 -179.5944 179.0507 -0.7669 179.034 -59.9107 59.6841 0.1954 121.2508 -119.1544 -0.4703 179.6508 179.397 -0.4819 -179.9673 -0.0024 -0.1499 179.8149 -0.2932 179.3267 -176.7247 2.8951 -179.9119 0.1234 -0.0325 -179.9973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00252 0.00353 0.00362 0.00485 0.00515 0.00577 0.00675 0.00993 0.01277 0.01642 0.01677 0.01790 0.01989 0.02076 0.02265 0.02587 0.02604 0.02686 0.02741 0.02964 0.03297 0.03533 0.03858 0.04557 0.04660 0.04802 0.04890 0.05210 0.05803 0.05951 0.06364 0.07200 0.07624 0.09826 0.10170 0.10516 0.10607 0.10898 0.11291 0.11428 0.11853 0.11907 0.12206 0.12287 0.12907 0.13221 0.13609 0.14186 0.15928 0.16103 0.16672 0.18320 0.18398 0.19075 0.19370 0.20147 0.20791 0.21734 0.22206 0.22584 0.23143 0.23400 0.23703 0.23884 0.24202 0.24807 0.25464 0.27224 0.28534 0.28870 0.30358 0.31083 0.31186 0.31389 0.31982 0.32078 0.32599 0.32932 0.32982 0.33417 0.33671 0.33739 0.34314 0.35344 0.35543 0.35871 0.36085 0.36505 0.36756 0.37278 0.37664 0.38408 0.38848 0.39257 0.39678 0.41932 0.42478 0.44449 0.45627 0.46473 0.46811 0.47811 0.48938 0.50571 0.51236 0.58718 0.76060 Angle between quadratic step and forces= 72.35 degrees. 1 2 0.00119136 0.00000051 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31861 2.55048 2.54883 2.58029 2.67231 2.70097 2.65000 2.63948 2.62425 2.39971 2.64291 2.46037 2.62148 2.86532 2.07870 2.06905 2.87252 2.08169 2.07754 2.66030 2.64667 2.89357 2.06886 2.07041 2.63514 2.84623 2.62497 2.04658 2.62385 2.04256 2.57227 2.02984 2.06479 2.06961 2.06337 2.03592 2.63017 2.04570 2.03820 1.97539 2.23635 2.19459 1.85192 2.14372 1.84680 2.05979 2.02621 2.19681 1.89083 1.94269 1.94213 1.90128 1.90278 1.88350 1.89225 1.90957 1.91299 1.92927 1.93779 1.88191 2.12385 2.08925 2.06705 1.97234 1.89412 1.88090 1.92290 1.92532 1.86455 2.10561 2.08939 2.08801 2.11320 2.07002 2.09997 2.08753 2.09663 2.09902 1.84115 2.12889 2.31152 1.93852 1.93693 1.93395 1.87983 1.88573 1.88677 1.95057 2.11288 2.21954 1.86904 1.85762 1.96146 1.85875 1.96559 1.94452 2.08608 2.10179 2.09532 2.08587 2.09046 2.10686 1.93432 2.11768 2.23116 -3.11185 -1.02181 1.07980 3.09100 0.98571 -1.07444 3.02801 -0.14142 -0.14507 2.96869 3.11752 -0.07825 0.00253 3.08995 -3.11479 0.00704 0.00102 3.12285 3.13687 0.02612 -1.64812 1.57856 -0.00406 -3.12441 0.00578 -3.12968 1.16709 -0.94871 -3.00009 -2.00483 2.16256 0.11118 -1.08186 1.05633 3.06945 1.01116 -3.13383 -1.12071 3.09893 -1.04606 0.96706 -3.06720 0.09487 -0.00966 -3.13078 3.07111 -0.06821 0.01185 -3.12746 -3.12306 -1.03239 1.06399 1.03808 3.12875 -1.05805 -1.01628 1.07440 -3.11241 0.00390 -3.13451 3.12502 -0.01338 3.12473 -1.04564 1.04168 0.00341 2.11622 -2.07964 -0.00821 3.13550 3.13107 -0.00841 -3.14102 -0.00004 -0.00262 3.13836 -0.00512 3.12984 -3.08443 0.05053 -3.14005 0.00215 -0.00057 -3.14155 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00009 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00001 0.00005 0.00000 -0.00006 0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00004 -0.00001 -0.00009 0.00009 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00077 0.00078 0.00080 -0.00015 -0.00048 -0.00026 -0.00060 -0.00009 -0.00031 0.00000 -0.00021 0.00011 0.00008 0.00001 -0.00002 0.00022 0.00059 -0.00131 -0.00137 -0.00002 0.00001 0.00003 0.00001 0.00025 0.00026 0.00030 -0.00011 -0.00010 -0.00006 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00007 0.00024 0.00014 0.00031 -0.00012 -0.00006 -0.00018 -0.00011 -0.00023 -0.00022 -0.00025 -0.00025 -0.00023 -0.00026 -0.00022 -0.00021 -0.00024 -0.00001 0.00005 -0.00018 -0.00012 -0.00052 -0.00052 -0.00052 -0.00035 -0.00035 -0.00035 0.00008 0.00006 0.00002 -0.00000 -0.00004 -0.00009 -0.00010 -0.00015 -0.00002 -0.00000 0.00023 0.00025 0.00000 0.00005 0.00002 0.00007 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00009 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00001 0.00005 0.00000 -0.00006 0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00004 -0.00001 -0.00009 0.00009 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00077 0.00078 0.00080 -0.00015 -0.00048 -0.00026 -0.00060 -0.00009 -0.00031 0.00000 -0.00021 0.00011 0.00008 0.00001 -0.00002 0.00022 0.00059 -0.00131 -0.00137 -0.00002 0.00001 0.00003 0.00001 0.00025 0.00026 0.00030 -0.00011 -0.00010 -0.00006 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00007 0.00024 0.00014 0.00031 -0.00012 -0.00006 -0.00018 -0.00011 -0.00023 -0.00022 -0.00025 -0.00025 -0.00023 -0.00026 -0.00022 -0.00021 -0.00024 -0.00001 0.00005 -0.00018 -0.00012 -0.00052 -0.00052 -0.00052 -0.00035 -0.00035 -0.00035 0.00008 0.00006 0.00002 -0.00000 -0.00004 -0.00009 -0.00010 -0.00015 -0.00002 -0.00000 0.00023 0.00025 0.00000 0.00005 0.00002 0.00007 3.31856 2.55045 2.54879 2.58023 2.67228 2.70099 2.64998 2.63949 2.62428 2.39970 2.64289 2.46037 2.62150 2.86532 2.07872 2.06906 2.87249 2.08170 2.07754 2.66027 2.64669 2.89355 2.06887 2.07042 2.63511 2.84633 2.62497 2.04658 2.62387 2.04257 2.57228 2.02985 2.06480 2.06961 2.06338 2.03592 2.63020 2.04571 2.03820 1.97540 2.23630 2.19464 1.85192 2.14370 1.84681 2.05983 2.02621 2.19675 1.89086 1.94267 1.94217 1.90126 1.90276 1.88350 1.89223 1.90954 1.91299 1.92928 1.93783 1.88190 2.12376 2.08933 2.06705 1.97233 1.89413 1.88092 1.92292 1.92532 1.86453 2.10561 2.08934 2.08804 2.11318 2.07001 2.09999 2.08755 2.09663 2.09900 1.84115 2.12888 2.31152 1.93854 1.93693 1.93396 1.87983 1.88573 1.88673 1.95057 2.11287 2.21955 1.86905 1.85765 1.96146 1.85878 1.96558 1.94447 2.08610 2.10178 2.09531 2.08590 2.09047 2.10682 1.93432 2.11769 2.23116 -3.11183 -1.02182 1.07980 3.09177 0.98649 -1.07363 3.02786 -0.14190 -0.14534 2.96809 3.11743 -0.07856 0.00253 3.08973 -3.11468 0.00712 0.00104 3.12284 3.13709 0.02671 -1.64944 1.57719 -0.00409 -3.12440 0.00580 -3.12967 1.16733 -0.94845 -2.99979 -2.00494 2.16246 0.11112 -1.08185 1.05636 3.06946 1.01114 -3.13384 -1.12073 3.09893 -1.04605 0.96705 -3.06713 0.09511 -0.00952 -3.13047 3.07098 -0.06827 0.01168 -3.12757 -3.12330 -1.03261 1.06374 1.03783 3.12852 -1.05831 -1.01650 1.07419 -3.11265 0.00389 -3.13446 3.12485 -0.01350 3.12421 -1.04616 1.04116 0.00306 2.11588 -2.07999 -0.00812 3.13556 3.13109 -0.00841 -3.14106 -0.00013 -0.00272 3.13821 -0.00514 3.12984 -3.08420 0.05078 -3.14005 0.00220 -0.00054 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003632 0.001191 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.662332e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.1498651801 38 38 38 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 -0.0402811337 0.000000 5.183009 0.000000 6.109347 2.170394 0.000000 6.078854 2.174552 2.174774 0.000000 7.346662 6.383958 5.777878 4.527669 0.000000 8.123787 5.732528 4.246401 3.874247 2.950507 0.000000 5.950262 4.229833 2.913978 2.979747 3.367585 2.291733 0.000000 10.034456 7.210130 5.358083 5.528260 4.969381 2.228032 4.088426 0.000000 6.768700 4.790326 3.628252 3.026331 2.376538 1.402320 1.269869 3.570438 0.000000 6.681895 5.018680 4.473952 3.114148 1.414126 2.477093 2.483533 4.674367 1.516263 0.000000 7.731745 7.061730 6.815020 5.246371 1.429292 4.266483 4.646296 6.213169 3.687721 2.373584 0.000000 4.554068 3.672950 2.988604 2.974039 3.824425 3.611394 1.398565 5.486120 2.343942 2.917086 4.862799 0.000000 8.749290 8.517991 8.135881 6.703072 2.392985 5.104784 5.706351 6.791418 4.757995 3.687399 1.520072 5.996790 0.000000 4.021124 2.374510 2.377061 2.373719 4.773445 4.509871 2.450760 6.307880 3.280229 3.625698 5.618098 1.407769 6.916154 0.000000 4.020253 4.786231 4.302203 4.278843 4.045463 4.457836 2.420500 6.330372 3.220649 3.567697 4.964528 1.400557 5.868838 2.412657 0.000000 2.722893 2.709855 3.457315 3.441606 5.693544 5.843490 3.720713 7.681216 4.549599 4.669089 6.340805 2.434620 7.604824 1.394454 2.785547 0.000000 9.258133 6.797870 5.455689 4.761527 3.004701 1.396752 3.619156 2.262752 2.517220 2.948567 4.072557 4.852811 4.689634 5.721559 5.605326 7.025712 0.000000 9.974327 9.230281 8.565678 7.247588 2.938622 4.945484 6.113316 6.205571 5.029390 4.227428 2.544530 6.711177 1.531209 7.711727 6.733270 8.585683 4.172131 0.000000 8.746728 6.101464 4.245540 4.510579 4.294782 1.388695 2.814705 1.301970 2.483944 3.800710 5.638682 4.208352 6.388952 5.043984 5.091170 6.406364 2.226127 6.094178 0.000000 5.225428 1.349658 1.348783 1.365428 5.241861 4.434360 2.893793 5.989090 3.477908 3.888943 6.082294 2.520370 7.485430 1.506161 3.795926 2.507990 5.566091 8.112548 4.831924 0.000000 2.729236 4.963976 4.982010 4.951406 5.093312 5.799108 3.697833 7.695526 4.502830 4.620028 5.764608 2.428905 6.660837 2.788329 1.389075 2.416434 6.926539 7.712736 6.439754 4.294376 0.000000 1.756133 4.098186 4.632321 4.605083 5.822380 6.376975 4.194384 8.279687 5.035623 5.080328 6.399409 2.797938 7.483734 2.405304 2.402527 1.388481 7.538962 8.578973 6.994070 3.783268 1.391827 0.000000 10.317893 7.586596 5.995338 5.651868 4.324961 2.195283 4.452938 1.387225 3.567529 4.261498 5.387022 5.801605 5.853686 6.654672 6.590115 8.010503 1.361184 5.103782 2.145672 6.369438 7.952209 8.571860 0.000000 7.364966 5.017135 4.591797 2.924303 2.083326 2.709543 3.191570 4.700130 2.142784 1.099999 2.649327 3.705438 4.024711 4.128189 4.544582 5.199835 2.866289 4.398724 3.999817 4.012166 5.532581 5.806972 4.139405 0.000000 5.696002 4.466727 4.325449 2.863692 2.078985 3.382056 2.619669 5.600331 2.140094 1.094895 2.671937 2.483629 4.068971 2.976865 3.035826 3.807520 4.022834 4.917265 4.598860 3.468410 3.850445 4.172501 5.309512 1.774771 0.000000 8.325298 7.067756 6.906759 5.142143 2.074329 4.418043 5.070224 6.250884 3.994160 2.609529 1.101582 5.378314 2.167733 5.959939 5.708664 6.742964 4.023347 2.789623 5.792189 6.170279 6.517303 6.989052 5.305427 2.402560 3.004650 0.000000 6.933051 6.756588 6.799147 5.173794 2.075105 4.897405 4.782165 6.986993 4.038468 2.650570 1.099385 4.675625 2.172216 5.290285 4.638934 5.795714 4.939152 3.499239 6.261479 5.898395 5.203475 5.750520 6.285707 3.030857 2.476735 1.778651 0.000000 8.367582 8.684114 8.244984 7.008175 2.628921 5.303082 5.630647 7.005917 4.858710 3.969803 2.136979 5.820782 1.094796 6.853314 5.453686 7.456700 5.084317 2.167822 6.513868 7.615692 6.188916 7.154505 6.214998 4.556966 4.236605 3.060324 2.486298 0.000000 9.153076 9.110007 8.933059 7.348576 3.326785 6.105362 6.634871 7.807063 5.699655 4.487167 2.127770 6.803690 1.095611 7.610827 6.637363 8.183690 5.647850 2.170187 7.418362 8.176137 7.281733 8.027157 6.813311 4.704125 4.724897 2.497563 2.446097 1.758849 0.000000 4.878835 5.753807 5.016772 4.997117 3.784812 4.295034 2.626395 6.065302 3.241604 3.658489 4.777833 2.141673 5.440027 3.390443 1.083002 3.868495 5.345228 6.206819 4.912431 4.659296 2.149719 3.387947 6.281878 4.727358 3.370824 5.639765 4.590817 4.892671 6.278012 0.000000 2.860818 2.344150 3.689154 3.678074 6.544013 6.624479 4.597208 8.399866 5.375612 5.431768 7.100378 3.413472 8.430781 2.150778 3.866419 1.080876 7.779537 9.428713 7.149547 2.707748 3.395426 2.146850 8.742005 5.805317 4.552500 7.391825 6.514673 8.354837 8.945859 4.949370 0.000000 9.299588 7.079039 6.016268 4.959610 2.450545 2.166506 4.076412 3.318806 2.839092 2.691126 3.243747 5.127501 3.805266 5.975485 5.773685 7.191911 1.074147 3.262572 3.250362 5.899626 7.020036 7.640059 2.231581 2.498828 3.777325 3.087841 4.203932 4.353809 4.696911 5.507912 7.940527 0.000000 10.742283 10.277311 9.583428 8.319091 3.928107 5.870652 7.036893 6.961150 6.004111 5.267897 3.491533 7.619121 2.177470 8.676496 7.515724 9.508273 5.066919 1.092642 6.934578 9.146952 8.456074 9.401700 5.857635 5.487421 5.918709 3.788073 4.329548 2.515666 2.510393 6.894155 10.379907 4.219524 0.000000 10.485444 9.287411 8.685930 7.223234 3.334365 5.107292 6.480196 6.261531 5.296416 4.407551 2.805947 7.135783 2.178246 8.011684 7.336551 8.934987 4.146564 1.095189 6.262790 8.228695 8.329198 9.071602 5.031245 4.301203 5.151531 2.602189 3.803536 3.081756 2.531264 6.923028 9.700713 3.130390 1.766692 0.000000 9.803130 8.876547 7.983061 6.885327 2.641397 4.123085 5.449833 5.238244 4.383876 3.885860 2.815882 6.205818 2.173623 7.298090 6.281596 8.274667 3.351720 1.091890 5.166979 7.678106 7.387467 8.306416 4.198241 4.150808 4.711429 3.155690 3.829657 2.518588 3.079178 5.689898 9.160182 2.603598 1.767819 1.770549 0.000000 8.293763 5.699431 3.676552 4.442825 4.891517 2.152430 2.594503 2.133263 2.772030 4.248899 6.277650 3.886470 7.099487 4.646131 4.788356 5.968542 3.250755 6.953223 1.077363 4.460235 6.076842 6.570072 3.200484 4.561241 4.851865 6.511710 6.764781 7.121624 8.132632 4.698393 6.690145 4.227081 7.792296 7.194481 6.033568 0.000000 2.866831 6.016051 6.038310 6.003758 5.603909 6.560109 4.568624 8.427994 5.310349 5.362158 6.173454 3.409765 6.875189 3.870855 2.150436 3.395015 7.625719 7.984821 7.207264 5.376879 1.082540 2.148996 8.652503 6.332594 4.620978 7.029113 5.562666 6.259830 7.440763 2.483997 4.286250 7.668612 8.620538 8.698014 7.704069 6.864996 0.000000 11.359497 8.557991 6.997704 6.585195 5.053421 3.251195 5.524084 2.154962 4.594646 5.134523 5.957234 6.861933 6.253760 7.705949 7.621380 9.059035 2.194825 5.278789 3.166913 7.375435 8.982257 9.619184 1.078570 4.911136 6.210887 5.779383 6.935546 6.689144 7.151237 7.269729 9.776578 2.748596 5.916856 5.081407 4.421539 4.185354 9.655656 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3104861 0.1463105 0.1148455 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= 604 RedAO= T EigKep= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.15D-07 NBFU= 603 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19114170348 -1580.19114170350 -0.000000000015 -1580.19114170 2 1.574900999704e+03 -7.956137904420e+03 2.680936178966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 780000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.98% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.83D+02 6.04D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.63D+01 1.59D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 6.47D-01 7.63D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.75D-03 5.98D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.11D-05 2.95D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.70D-08 1.07D-05. 46 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.70D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.53D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.399 -34.707 207.576 -2.726 -0.976 161.843 392.889 -45.797 302.451 -8.085 -6.664 265.539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84182.100S Fri Dec 10 15:23:48 2021 1.79326362e-01 2.10076732e+00 6.54391092e-01 2.98398691e+02 -3.47072034e+01 2.07575927e+02 -2.72618039e+00 -9.75515771e-01 1.61842832e+02 0.0024 0.0027 0.0030 1.4097 1.5571 3.9614 15.1448 28.0281 34.3625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1329 28.0275 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0.000002300 -0.000002421 0.000000937 0.000001145 -0.000004321 -0.000000039 -0.000000573 0.000001048 -0.000000470 0.000000233 0.000001623 -0.000000664 -0.000000242 -0.000000574 0.000001783 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF216/op #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 triflumizole_E CONF216 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.1498651801 38 38 38 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 -0.0402811337 0.000000 5.183009 0.000000 6.109347 2.170394 0.000000 6.078854 2.174552 2.174774 0.000000 7.346662 6.383958 5.777878 4.527669 0.000000 8.123787 5.732528 4.246401 3.874247 2.950507 0.000000 5.950262 4.229833 2.913978 2.979747 3.367585 2.291733 0.000000 10.034456 7.210130 5.358083 5.528260 4.969381 2.228032 4.088426 0.000000 6.768700 4.790326 3.628252 3.026331 2.376538 1.402320 1.269869 3.570438 0.000000 6.681895 5.018680 4.473952 3.114148 1.414126 2.477093 2.483533 4.674367 1.516263 0.000000 7.731745 7.061730 6.815020 5.246371 1.429292 4.266483 4.646296 6.213169 3.687721 2.373584 0.000000 4.554068 3.672950 2.988604 2.974039 3.824425 3.611394 1.398565 5.486120 2.343942 2.917086 4.862799 0.000000 8.749290 8.517991 8.135881 6.703072 2.392985 5.104784 5.706351 6.791418 4.757995 3.687399 1.520072 5.996790 0.000000 4.021124 2.374510 2.377061 2.373719 4.773445 4.509871 2.450760 6.307880 3.280229 3.625698 5.618098 1.407769 6.916154 0.000000 4.020253 4.786231 4.302203 4.278843 4.045463 4.457836 2.420500 6.330372 3.220649 3.567697 4.964528 1.400557 5.868838 2.412657 0.000000 2.722893 2.709855 3.457315 3.441606 5.693544 5.843490 3.720713 7.681216 4.549599 4.669089 6.340805 2.434620 7.604824 1.394454 2.785547 0.000000 9.258133 6.797870 5.455689 4.761527 3.004701 1.396752 3.619156 2.262752 2.517220 2.948567 4.072557 4.852811 4.689634 5.721559 5.605326 7.025712 0.000000 9.974327 9.230281 8.565678 7.247588 2.938622 4.945484 6.113316 6.205571 5.029390 4.227428 2.544530 6.711177 1.531209 7.711727 6.733270 8.585683 4.172131 0.000000 8.746728 6.101464 4.245540 4.510579 4.294782 1.388695 2.814705 1.301970 2.483944 3.800710 5.638682 4.208352 6.388952 5.043984 5.091170 6.406364 2.226127 6.094178 0.000000 5.225428 1.349658 1.348783 1.365428 5.241861 4.434360 2.893793 5.989090 3.477908 3.888943 6.082294 2.520370 7.485430 1.506161 3.795926 2.507990 5.566091 8.112548 4.831924 0.000000 2.729236 4.963976 4.982010 4.951406 5.093312 5.799108 3.697833 7.695526 4.502830 4.620028 5.764608 2.428905 6.660837 2.788329 1.389075 2.416434 6.926539 7.712736 6.439754 4.294376 0.000000 1.756133 4.098186 4.632321 4.605083 5.822380 6.376975 4.194384 8.279687 5.035623 5.080328 6.399409 2.797938 7.483734 2.405304 2.402527 1.388481 7.538962 8.578973 6.994070 3.783268 1.391827 0.000000 10.317893 7.586596 5.995338 5.651868 4.324961 2.195283 4.452938 1.387225 3.567529 4.261498 5.387022 5.801605 5.853686 6.654672 6.590115 8.010503 1.361184 5.103782 2.145672 6.369438 7.952209 8.571860 0.000000 7.364966 5.017135 4.591797 2.924303 2.083326 2.709543 3.191570 4.700130 2.142784 1.099999 2.649327 3.705438 4.024711 4.128189 4.544582 5.199835 2.866289 4.398724 3.999817 4.012166 5.532581 5.806972 4.139405 0.000000 5.696002 4.466727 4.325449 2.863692 2.078985 3.382056 2.619669 5.600331 2.140094 1.094895 2.671937 2.483629 4.068971 2.976865 3.035826 3.807520 4.022834 4.917265 4.598860 3.468410 3.850445 4.172501 5.309512 1.774771 0.000000 8.325298 7.067756 6.906759 5.142143 2.074329 4.418043 5.070224 6.250884 3.994160 2.609529 1.101582 5.378314 2.167733 5.959939 5.708664 6.742964 4.023347 2.789623 5.792189 6.170279 6.517303 6.989052 5.305427 2.402560 3.004650 0.000000 6.933051 6.756588 6.799147 5.173794 2.075105 4.897405 4.782165 6.986993 4.038468 2.650570 1.099385 4.675625 2.172216 5.290285 4.638934 5.795714 4.939152 3.499239 6.261479 5.898395 5.203475 5.750520 6.285707 3.030857 2.476735 1.778651 0.000000 8.367582 8.684114 8.244984 7.008175 2.628921 5.303082 5.630647 7.005917 4.858710 3.969803 2.136979 5.820782 1.094796 6.853314 5.453686 7.456700 5.084317 2.167822 6.513868 7.615692 6.188916 7.154505 6.214998 4.556966 4.236605 3.060324 2.486298 0.000000 9.153076 9.110007 8.933059 7.348576 3.326785 6.105362 6.634871 7.807063 5.699655 4.487167 2.127770 6.803690 1.095611 7.610827 6.637363 8.183690 5.647850 2.170187 7.418362 8.176137 7.281733 8.027157 6.813311 4.704125 4.724897 2.497563 2.446097 1.758849 0.000000 4.878835 5.753807 5.016772 4.997117 3.784812 4.295034 2.626395 6.065302 3.241604 3.658489 4.777833 2.141673 5.440027 3.390443 1.083002 3.868495 5.345228 6.206819 4.912431 4.659296 2.149719 3.387947 6.281878 4.727358 3.370824 5.639765 4.590817 4.892671 6.278012 0.000000 2.860818 2.344150 3.689154 3.678074 6.544013 6.624479 4.597208 8.399866 5.375612 5.431768 7.100378 3.413472 8.430781 2.150778 3.866419 1.080876 7.779537 9.428713 7.149547 2.707748 3.395426 2.146850 8.742005 5.805317 4.552500 7.391825 6.514673 8.354837 8.945859 4.949370 0.000000 9.299588 7.079039 6.016268 4.959610 2.450545 2.166506 4.076412 3.318806 2.839092 2.691126 3.243747 5.127501 3.805266 5.975485 5.773685 7.191911 1.074147 3.262572 3.250362 5.899626 7.020036 7.640059 2.231581 2.498828 3.777325 3.087841 4.203932 4.353809 4.696911 5.507912 7.940527 0.000000 10.742283 10.277311 9.583428 8.319091 3.928107 5.870652 7.036893 6.961150 6.004111 5.267897 3.491533 7.619121 2.177470 8.676496 7.515724 9.508273 5.066919 1.092642 6.934578 9.146952 8.456074 9.401700 5.857635 5.487421 5.918709 3.788073 4.329548 2.515666 2.510393 6.894155 10.379907 4.219524 0.000000 10.485444 9.287411 8.685930 7.223234 3.334365 5.107292 6.480196 6.261531 5.296416 4.407551 2.805947 7.135783 2.178246 8.011684 7.336551 8.934987 4.146564 1.095189 6.262790 8.228695 8.329198 9.071602 5.031245 4.301203 5.151531 2.602189 3.803536 3.081756 2.531264 6.923028 9.700713 3.130390 1.766692 0.000000 9.803130 8.876547 7.983061 6.885327 2.641397 4.123085 5.449833 5.238244 4.383876 3.885860 2.815882 6.205818 2.173623 7.298090 6.281596 8.274667 3.351720 1.091890 5.166979 7.678106 7.387467 8.306416 4.198241 4.150808 4.711429 3.155690 3.829657 2.518588 3.079178 5.689898 9.160182 2.603598 1.767819 1.770549 0.000000 8.293763 5.699431 3.676552 4.442825 4.891517 2.152430 2.594503 2.133263 2.772030 4.248899 6.277650 3.886470 7.099487 4.646131 4.788356 5.968542 3.250755 6.953223 1.077363 4.460235 6.076842 6.570072 3.200484 4.561241 4.851865 6.511710 6.764781 7.121624 8.132632 4.698393 6.690145 4.227081 7.792296 7.194481 6.033568 0.000000 2.866831 6.016051 6.038310 6.003758 5.603909 6.560109 4.568624 8.427994 5.310349 5.362158 6.173454 3.409765 6.875189 3.870855 2.150436 3.395015 7.625719 7.984821 7.207264 5.376879 1.082540 2.148996 8.652503 6.332594 4.620978 7.029113 5.562666 6.259830 7.440763 2.483997 4.286250 7.668612 8.620538 8.698014 7.704069 6.864996 0.000000 11.359497 8.557991 6.997704 6.585195 5.053421 3.251195 5.524084 2.154962 4.594646 5.134523 5.957234 6.861933 6.253760 7.705949 7.621380 9.059035 2.194825 5.278789 3.166913 7.375435 8.982257 9.619184 1.078570 4.911136 6.210887 5.779383 6.935546 6.689144 7.151237 7.269729 9.776578 2.748596 5.916856 5.081407 4.421539 4.185354 9.655656 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3104861 0.1463105 0.1148455 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= 604 RedAO= T EigKep= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.15D-07 NBFU= 603 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19114170353 -1580.19114170343 0.000000000104 -1580.19114170 2 1.574900999512e+03 -7.956137900845e+03 2.680936175583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1308.200S Fri Dec 10 15:24:48 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF216 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1911417 RMSD=1.408e-09 Dipole=0.0449634,1.9894317,0.9559017 Quadrupole=-2.0310432,-0.4128031,2.4438463,8.2235095,9.1133882,-1.7616267 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1815189127 1.5643218019 -0.1257717407 0 -2.4612156487 -2.5221481474 1.5368453872 0 -1.0904365074 -2.9727984582 -0.0844161634 0 -0.4159715716 -1.7870275813 1.6093033711 0 2.1351302093 1.7851740807 0.499780451 0 2.5458461794 -0.8722727346 -0.7146257092 0 0.2931504432 -0.5866169769 -1.0241450039 0 3.9539429528 -2.2587373263 -1.7437536489 0 1.3269412879 -0.2805413785 -0.3532038383 0 1.3660522155 0.6494125651 0.8437540937 0 2.2723284896 2.7181021396 1.5738829914 0 -0.9731121218 -0.0611007127 -0.7477459019 0 3.1718484466 3.8531512925 1.1122050784 0 -1.8927068226 -0.740783114 0.0733451993 0 -1.3866753592 1.1200958226 -1.3764740364 0 -3.1804977411 -0.2408284502 0.2634522746 0 3.8199697093 -0.5987325838 -0.211930844 0 4.5853771889 3.3877738233 0.7517046653 0 2.7085485213 -1.892976814 -1.6420764959 0 -1.4740749337 -2.0062928555 0.7745972668 0 -2.6678776427 1.6223749841 -1.1873574677 0 -3.5593803575 0.9364861877 -0.3676252321 0 4.6575434937 -1.4546407637 -0.8590118787 0 1.8049421616 0.1132891196 1.6981219714 0 0.3420394768 0.9293341569 1.1117775673 0 2.7098825066 2.2090229236 2.4473057163 0 1.2810208824 3.0938498426 1.8650375952 0 2.7033558915 4.3398348393 0.2506763743 0 3.2097168778 4.5975133333 1.9152337013 0 -0.6857372076 1.6380972031 -2.0193220708 0 -3.8777471745 -0.7660066566 0.9008873116 0 3.9947484725 0.1892477461 0.4968219047 0 5.2092765401 4.2298368512 0.4426012648 0 5.0714790225 2.9100990636 1.6090085628 0 4.5591946091 2.6672970185 -0.0683273095 0 1.8639206601 -2.3054899885 -2.1685242648 0 -2.9745773697 2.5393711656 -1.6741276021 0 5.7270442906 -1.5423223355 -0.7504136967 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF216/op #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 triflumizole_E CONF216 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2120.1498651801 38 38 38 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 -0.0402811337 0.000000 5.183009 0.000000 6.109347 2.170394 0.000000 6.078854 2.174552 2.174774 0.000000 7.346662 6.383958 5.777878 4.527669 0.000000 8.123787 5.732528 4.246401 3.874247 2.950507 0.000000 5.950262 4.229833 2.913978 2.979747 3.367585 2.291733 0.000000 10.034456 7.210130 5.358083 5.528260 4.969381 2.228032 4.088426 0.000000 6.768700 4.790326 3.628252 3.026331 2.376538 1.402320 1.269869 3.570438 0.000000 6.681895 5.018680 4.473952 3.114148 1.414126 2.477093 2.483533 4.674367 1.516263 0.000000 7.731745 7.061730 6.815020 5.246371 1.429292 4.266483 4.646296 6.213169 3.687721 2.373584 0.000000 4.554068 3.672950 2.988604 2.974039 3.824425 3.611394 1.398565 5.486120 2.343942 2.917086 4.862799 0.000000 8.749290 8.517991 8.135881 6.703072 2.392985 5.104784 5.706351 6.791418 4.757995 3.687399 1.520072 5.996790 0.000000 4.021124 2.374510 2.377061 2.373719 4.773445 4.509871 2.450760 6.307880 3.280229 3.625698 5.618098 1.407769 6.916154 0.000000 4.020253 4.786231 4.302203 4.278843 4.045463 4.457836 2.420500 6.330372 3.220649 3.567697 4.964528 1.400557 5.868838 2.412657 0.000000 2.722893 2.709855 3.457315 3.441606 5.693544 5.843490 3.720713 7.681216 4.549599 4.669089 6.340805 2.434620 7.604824 1.394454 2.785547 0.000000 9.258133 6.797870 5.455689 4.761527 3.004701 1.396752 3.619156 2.262752 2.517220 2.948567 4.072557 4.852811 4.689634 5.721559 5.605326 7.025712 0.000000 9.974327 9.230281 8.565678 7.247588 2.938622 4.945484 6.113316 6.205571 5.029390 4.227428 2.544530 6.711177 1.531209 7.711727 6.733270 8.585683 4.172131 0.000000 8.746728 6.101464 4.245540 4.510579 4.294782 1.388695 2.814705 1.301970 2.483944 3.800710 5.638682 4.208352 6.388952 5.043984 5.091170 6.406364 2.226127 6.094178 0.000000 5.225428 1.349658 1.348783 1.365428 5.241861 4.434360 2.893793 5.989090 3.477908 3.888943 6.082294 2.520370 7.485430 1.506161 3.795926 2.507990 5.566091 8.112548 4.831924 0.000000 2.729236 4.963976 4.982010 4.951406 5.093312 5.799108 3.697833 7.695526 4.502830 4.620028 5.764608 2.428905 6.660837 2.788329 1.389075 2.416434 6.926539 7.712736 6.439754 4.294376 0.000000 1.756133 4.098186 4.632321 4.605083 5.822380 6.376975 4.194384 8.279687 5.035623 5.080328 6.399409 2.797938 7.483734 2.405304 2.402527 1.388481 7.538962 8.578973 6.994070 3.783268 1.391827 0.000000 10.317893 7.586596 5.995338 5.651868 4.324961 2.195283 4.452938 1.387225 3.567529 4.261498 5.387022 5.801605 5.853686 6.654672 6.590115 8.010503 1.361184 5.103782 2.145672 6.369438 7.952209 8.571860 0.000000 7.364966 5.017135 4.591797 2.924303 2.083326 2.709543 3.191570 4.700130 2.142784 1.099999 2.649327 3.705438 4.024711 4.128189 4.544582 5.199835 2.866289 4.398724 3.999817 4.012166 5.532581 5.806972 4.139405 0.000000 5.696002 4.466727 4.325449 2.863692 2.078985 3.382056 2.619669 5.600331 2.140094 1.094895 2.671937 2.483629 4.068971 2.976865 3.035826 3.807520 4.022834 4.917265 4.598860 3.468410 3.850445 4.172501 5.309512 1.774771 0.000000 8.325298 7.067756 6.906759 5.142143 2.074329 4.418043 5.070224 6.250884 3.994160 2.609529 1.101582 5.378314 2.167733 5.959939 5.708664 6.742964 4.023347 2.789623 5.792189 6.170279 6.517303 6.989052 5.305427 2.402560 3.004650 0.000000 6.933051 6.756588 6.799147 5.173794 2.075105 4.897405 4.782165 6.986993 4.038468 2.650570 1.099385 4.675625 2.172216 5.290285 4.638934 5.795714 4.939152 3.499239 6.261479 5.898395 5.203475 5.750520 6.285707 3.030857 2.476735 1.778651 0.000000 8.367582 8.684114 8.244984 7.008175 2.628921 5.303082 5.630647 7.005917 4.858710 3.969803 2.136979 5.820782 1.094796 6.853314 5.453686 7.456700 5.084317 2.167822 6.513868 7.615692 6.188916 7.154505 6.214998 4.556966 4.236605 3.060324 2.486298 0.000000 9.153076 9.110007 8.933059 7.348576 3.326785 6.105362 6.634871 7.807063 5.699655 4.487167 2.127770 6.803690 1.095611 7.610827 6.637363 8.183690 5.647850 2.170187 7.418362 8.176137 7.281733 8.027157 6.813311 4.704125 4.724897 2.497563 2.446097 1.758849 0.000000 4.878835 5.753807 5.016772 4.997117 3.784812 4.295034 2.626395 6.065302 3.241604 3.658489 4.777833 2.141673 5.440027 3.390443 1.083002 3.868495 5.345228 6.206819 4.912431 4.659296 2.149719 3.387947 6.281878 4.727358 3.370824 5.639765 4.590817 4.892671 6.278012 0.000000 2.860818 2.344150 3.689154 3.678074 6.544013 6.624479 4.597208 8.399866 5.375612 5.431768 7.100378 3.413472 8.430781 2.150778 3.866419 1.080876 7.779537 9.428713 7.149547 2.707748 3.395426 2.146850 8.742005 5.805317 4.552500 7.391825 6.514673 8.354837 8.945859 4.949370 0.000000 9.299588 7.079039 6.016268 4.959610 2.450545 2.166506 4.076412 3.318806 2.839092 2.691126 3.243747 5.127501 3.805266 5.975485 5.773685 7.191911 1.074147 3.262572 3.250362 5.899626 7.020036 7.640059 2.231581 2.498828 3.777325 3.087841 4.203932 4.353809 4.696911 5.507912 7.940527 0.000000 10.742283 10.277311 9.583428 8.319091 3.928107 5.870652 7.036893 6.961150 6.004111 5.267897 3.491533 7.619121 2.177470 8.676496 7.515724 9.508273 5.066919 1.092642 6.934578 9.146952 8.456074 9.401700 5.857635 5.487421 5.918709 3.788073 4.329548 2.515666 2.510393 6.894155 10.379907 4.219524 0.000000 10.485444 9.287411 8.685930 7.223234 3.334365 5.107292 6.480196 6.261531 5.296416 4.407551 2.805947 7.135783 2.178246 8.011684 7.336551 8.934987 4.146564 1.095189 6.262790 8.228695 8.329198 9.071602 5.031245 4.301203 5.151531 2.602189 3.803536 3.081756 2.531264 6.923028 9.700713 3.130390 1.766692 0.000000 9.803130 8.876547 7.983061 6.885327 2.641397 4.123085 5.449833 5.238244 4.383876 3.885860 2.815882 6.205818 2.173623 7.298090 6.281596 8.274667 3.351720 1.091890 5.166979 7.678106 7.387467 8.306416 4.198241 4.150808 4.711429 3.155690 3.829657 2.518588 3.079178 5.689898 9.160182 2.603598 1.767819 1.770549 0.000000 8.293763 5.699431 3.676552 4.442825 4.891517 2.152430 2.594503 2.133263 2.772030 4.248899 6.277650 3.886470 7.099487 4.646131 4.788356 5.968542 3.250755 6.953223 1.077363 4.460235 6.076842 6.570072 3.200484 4.561241 4.851865 6.511710 6.764781 7.121624 8.132632 4.698393 6.690145 4.227081 7.792296 7.194481 6.033568 0.000000 2.866831 6.016051 6.038310 6.003758 5.603909 6.560109 4.568624 8.427994 5.310349 5.362158 6.173454 3.409765 6.875189 3.870855 2.150436 3.395015 7.625719 7.984821 7.207264 5.376879 1.082540 2.148996 8.652503 6.332594 4.620978 7.029113 5.562666 6.259830 7.440763 2.483997 4.286250 7.668612 8.620538 8.698014 7.704069 6.864996 0.000000 11.359497 8.557991 6.997704 6.585195 5.053421 3.251195 5.524084 2.154962 4.594646 5.134523 5.957234 6.861933 6.253760 7.705949 7.621380 9.059035 2.194825 5.278789 3.166913 7.375435 8.982257 9.619184 1.078570 4.911136 6.210887 5.779383 6.935546 6.689144 7.151237 7.269729 9.776578 2.748596 5.916856 5.081407 4.421539 4.185354 9.655656 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3104861 0.1463105 0.1148455 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= 604 RedAO= T EigKep= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.15D-07 NBFU= 603 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19114170353 -1580.19114170346 0.000000000066 -1580.19114170 2 1.574900999512e+03 -7.956137900845e+03 2.680936175583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0412 306.80 0.0075 0.000 88 90 0.60575 88 91 0.14738 89 90 0.29776 -1580.04263169 2 Singlet-A 4.2220 293.66 0.0370 0.000 88 90 -0.29138 89 90 0.62537 3 Singlet-A 4.6083 269.05 0.0491 0.000 84 92 -0.17793 88 90 -0.14563 88 91 0.57174 88 92 0.11773 89 91 0.28679 4 Singlet-A 4.7160 262.90 0.0087 0.000 88 91 -0.28628 89 90 -0.10764 89 91 0.62726 5 Singlet-A 4.9368 251.14 0.0042 0.000 86 90 -0.18550 87 90 0.62454 87 91 0.23305 6 Singlet-A 5.0522 245.41 0.0196 0.000 89 92 0.69524 7 Singlet-A 5.1528 240.62 0.4297 0.000 84 90 -0.17005 86 90 0.42907 87 90 0.11946 88 92 0.47940 8 Singlet-A 5.2385 236.68 0.0509 0.000 84 91 -0.10768 85 90 0.47091 86 90 0.29010 87 90 0.10644 88 92 -0.37998 9 Singlet-A 5.4762 226.41 0.0598 0.000 84 90 0.32541 85 90 -0.33753 86 90 0.38010 86 91 -0.26817 87 90 0.12228 88 92 -0.13538 10 Singlet-A 5.6099 221.01 0.0957 0.000 84 90 0.55552 84 91 0.22827 85 90 0.21527 86 91 0.22197 87 91 0.12144 88 92 0.10429 PT35749.300S Fri Dec 10 15:52:00 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF216 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1911417 RMSD=1.398e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1815189127 1.5643218019 -0.1257717407 0 -2.4612156487 -2.5221481474 1.5368453872 0 -1.0904365074 -2.9727984582 -0.0844161634 0 -0.4159715716 -1.7870275813 1.6093033711 0 2.1351302093 1.7851740807 0.499780451 0 2.5458461794 -0.8722727346 -0.7146257092 0 0.2931504432 -0.5866169769 -1.0241450039 0 3.9539429528 -2.2587373263 -1.7437536489 0 1.3269412879 -0.2805413785 -0.3532038383 0 1.3660522155 0.6494125651 0.8437540937 0 2.2723284896 2.7181021396 1.5738829914 0 -0.9731121218 -0.0611007127 -0.7477459019 0 3.1718484466 3.8531512925 1.1122050784 0 -1.8927068226 -0.740783114 0.0733451993 0 -1.3866753592 1.1200958226 -1.3764740364 0 -3.1804977411 -0.2408284502 0.2634522746 0 3.8199697093 -0.5987325838 -0.211930844 0 4.5853771889 3.3877738233 0.7517046653 0 2.7085485213 -1.892976814 -1.6420764959 0 -1.4740749337 -2.0062928555 0.7745972668 0 -2.6678776427 1.6223749841 -1.1873574677 0 -3.5593803575 0.9364861877 -0.3676252321 0 4.6575434937 -1.4546407637 -0.8590118787 0 1.8049421616 0.1132891196 1.6981219714 0 0.3420394768 0.9293341569 1.1117775673 0 2.7098825066 2.2090229236 2.4473057163 0 1.2810208824 3.0938498426 1.8650375952 0 2.7033558915 4.3398348393 0.2506763743 0 3.2097168778 4.5975133333 1.9152337013 0 -0.6857372076 1.6380972031 -2.0193220708 0 -3.8777471745 -0.7660066566 0.9008873116 0 3.9947484725 0.1892477461 0.4968219047 0 5.2092765401 4.2298368512 0.4426012648 0 5.0714790225 2.9100990636 1.6090085628 0 4.5591946091 2.6672970185 -0.0683273095 0 1.8639206601 -2.3054899885 -2.1685242648 0 -2.9745773697 2.5393711656 -1.6741276021 0 5.7270442906 -1.5423223355 -0.7504136967 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF216/op #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 triflumizole_E CONF216 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2120.1498651801 38 38 38 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 -0.0402811337 0.000000 5.183009 0.000000 6.109347 2.170394 0.000000 6.078854 2.174552 2.174774 0.000000 7.346662 6.383958 5.777878 4.527669 0.000000 8.123787 5.732528 4.246401 3.874247 2.950507 0.000000 5.950262 4.229833 2.913978 2.979747 3.367585 2.291733 0.000000 10.034456 7.210130 5.358083 5.528260 4.969381 2.228032 4.088426 0.000000 6.768700 4.790326 3.628252 3.026331 2.376538 1.402320 1.269869 3.570438 0.000000 6.681895 5.018680 4.473952 3.114148 1.414126 2.477093 2.483533 4.674367 1.516263 0.000000 7.731745 7.061730 6.815020 5.246371 1.429292 4.266483 4.646296 6.213169 3.687721 2.373584 0.000000 4.554068 3.672950 2.988604 2.974039 3.824425 3.611394 1.398565 5.486120 2.343942 2.917086 4.862799 0.000000 8.749290 8.517991 8.135881 6.703072 2.392985 5.104784 5.706351 6.791418 4.757995 3.687399 1.520072 5.996790 0.000000 4.021124 2.374510 2.377061 2.373719 4.773445 4.509871 2.450760 6.307880 3.280229 3.625698 5.618098 1.407769 6.916154 0.000000 4.020253 4.786231 4.302203 4.278843 4.045463 4.457836 2.420500 6.330372 3.220649 3.567697 4.964528 1.400557 5.868838 2.412657 0.000000 2.722893 2.709855 3.457315 3.441606 5.693544 5.843490 3.720713 7.681216 4.549599 4.669089 6.340805 2.434620 7.604824 1.394454 2.785547 0.000000 9.258133 6.797870 5.455689 4.761527 3.004701 1.396752 3.619156 2.262752 2.517220 2.948567 4.072557 4.852811 4.689634 5.721559 5.605326 7.025712 0.000000 9.974327 9.230281 8.565678 7.247588 2.938622 4.945484 6.113316 6.205571 5.029390 4.227428 2.544530 6.711177 1.531209 7.711727 6.733270 8.585683 4.172131 0.000000 8.746728 6.101464 4.245540 4.510579 4.294782 1.388695 2.814705 1.301970 2.483944 3.800710 5.638682 4.208352 6.388952 5.043984 5.091170 6.406364 2.226127 6.094178 0.000000 5.225428 1.349658 1.348783 1.365428 5.241861 4.434360 2.893793 5.989090 3.477908 3.888943 6.082294 2.520370 7.485430 1.506161 3.795926 2.507990 5.566091 8.112548 4.831924 0.000000 2.729236 4.963976 4.982010 4.951406 5.093312 5.799108 3.697833 7.695526 4.502830 4.620028 5.764608 2.428905 6.660837 2.788329 1.389075 2.416434 6.926539 7.712736 6.439754 4.294376 0.000000 1.756133 4.098186 4.632321 4.605083 5.822380 6.376975 4.194384 8.279687 5.035623 5.080328 6.399409 2.797938 7.483734 2.405304 2.402527 1.388481 7.538962 8.578973 6.994070 3.783268 1.391827 0.000000 10.317893 7.586596 5.995338 5.651868 4.324961 2.195283 4.452938 1.387225 3.567529 4.261498 5.387022 5.801605 5.853686 6.654672 6.590115 8.010503 1.361184 5.103782 2.145672 6.369438 7.952209 8.571860 0.000000 7.364966 5.017135 4.591797 2.924303 2.083326 2.709543 3.191570 4.700130 2.142784 1.099999 2.649327 3.705438 4.024711 4.128189 4.544582 5.199835 2.866289 4.398724 3.999817 4.012166 5.532581 5.806972 4.139405 0.000000 5.696002 4.466727 4.325449 2.863692 2.078985 3.382056 2.619669 5.600331 2.140094 1.094895 2.671937 2.483629 4.068971 2.976865 3.035826 3.807520 4.022834 4.917265 4.598860 3.468410 3.850445 4.172501 5.309512 1.774771 0.000000 8.325298 7.067756 6.906759 5.142143 2.074329 4.418043 5.070224 6.250884 3.994160 2.609529 1.101582 5.378314 2.167733 5.959939 5.708664 6.742964 4.023347 2.789623 5.792189 6.170279 6.517303 6.989052 5.305427 2.402560 3.004650 0.000000 6.933051 6.756588 6.799147 5.173794 2.075105 4.897405 4.782165 6.986993 4.038468 2.650570 1.099385 4.675625 2.172216 5.290285 4.638934 5.795714 4.939152 3.499239 6.261479 5.898395 5.203475 5.750520 6.285707 3.030857 2.476735 1.778651 0.000000 8.367582 8.684114 8.244984 7.008175 2.628921 5.303082 5.630647 7.005917 4.858710 3.969803 2.136979 5.820782 1.094796 6.853314 5.453686 7.456700 5.084317 2.167822 6.513868 7.615692 6.188916 7.154505 6.214998 4.556966 4.236605 3.060324 2.486298 0.000000 9.153076 9.110007 8.933059 7.348576 3.326785 6.105362 6.634871 7.807063 5.699655 4.487167 2.127770 6.803690 1.095611 7.610827 6.637363 8.183690 5.647850 2.170187 7.418362 8.176137 7.281733 8.027157 6.813311 4.704125 4.724897 2.497563 2.446097 1.758849 0.000000 4.878835 5.753807 5.016772 4.997117 3.784812 4.295034 2.626395 6.065302 3.241604 3.658489 4.777833 2.141673 5.440027 3.390443 1.083002 3.868495 5.345228 6.206819 4.912431 4.659296 2.149719 3.387947 6.281878 4.727358 3.370824 5.639765 4.590817 4.892671 6.278012 0.000000 2.860818 2.344150 3.689154 3.678074 6.544013 6.624479 4.597208 8.399866 5.375612 5.431768 7.100378 3.413472 8.430781 2.150778 3.866419 1.080876 7.779537 9.428713 7.149547 2.707748 3.395426 2.146850 8.742005 5.805317 4.552500 7.391825 6.514673 8.354837 8.945859 4.949370 0.000000 9.299588 7.079039 6.016268 4.959610 2.450545 2.166506 4.076412 3.318806 2.839092 2.691126 3.243747 5.127501 3.805266 5.975485 5.773685 7.191911 1.074147 3.262572 3.250362 5.899626 7.020036 7.640059 2.231581 2.498828 3.777325 3.087841 4.203932 4.353809 4.696911 5.507912 7.940527 0.000000 10.742283 10.277311 9.583428 8.319091 3.928107 5.870652 7.036893 6.961150 6.004111 5.267897 3.491533 7.619121 2.177470 8.676496 7.515724 9.508273 5.066919 1.092642 6.934578 9.146952 8.456074 9.401700 5.857635 5.487421 5.918709 3.788073 4.329548 2.515666 2.510393 6.894155 10.379907 4.219524 0.000000 10.485444 9.287411 8.685930 7.223234 3.334365 5.107292 6.480196 6.261531 5.296416 4.407551 2.805947 7.135783 2.178246 8.011684 7.336551 8.934987 4.146564 1.095189 6.262790 8.228695 8.329198 9.071602 5.031245 4.301203 5.151531 2.602189 3.803536 3.081756 2.531264 6.923028 9.700713 3.130390 1.766692 0.000000 9.803130 8.876547 7.983061 6.885327 2.641397 4.123085 5.449833 5.238244 4.383876 3.885860 2.815882 6.205818 2.173623 7.298090 6.281596 8.274667 3.351720 1.091890 5.166979 7.678106 7.387467 8.306416 4.198241 4.150808 4.711429 3.155690 3.829657 2.518588 3.079178 5.689898 9.160182 2.603598 1.767819 1.770549 0.000000 8.293763 5.699431 3.676552 4.442825 4.891517 2.152430 2.594503 2.133263 2.772030 4.248899 6.277650 3.886470 7.099487 4.646131 4.788356 5.968542 3.250755 6.953223 1.077363 4.460235 6.076842 6.570072 3.200484 4.561241 4.851865 6.511710 6.764781 7.121624 8.132632 4.698393 6.690145 4.227081 7.792296 7.194481 6.033568 0.000000 2.866831 6.016051 6.038310 6.003758 5.603909 6.560109 4.568624 8.427994 5.310349 5.362158 6.173454 3.409765 6.875189 3.870855 2.150436 3.395015 7.625719 7.984821 7.207264 5.376879 1.082540 2.148996 8.652503 6.332594 4.620978 7.029113 5.562666 6.259830 7.440763 2.483997 4.286250 7.668612 8.620538 8.698014 7.704069 6.864996 0.000000 11.359497 8.557991 6.997704 6.585195 5.053421 3.251195 5.524084 2.154962 4.594646 5.134523 5.957234 6.861933 6.253760 7.705949 7.621380 9.059035 2.194825 5.278789 3.166913 7.375435 8.982257 9.619184 1.078570 4.911136 6.210887 5.779383 6.935546 6.689144 7.151237 7.269729 9.776578 2.748596 5.916856 5.081407 4.421539 4.185354 9.655656 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3104861 0.1463105 0.1148455 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= 1040 RedAO= T EigKep= 1.14D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.54D-07 NBFU= 1037 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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19529851511 -1580.27273750119 -0.077438986083 -1580.27255591584 0.000181585357 -1580.27339232118 -0.000836405338 -1580.27342840224 -0.000036081060 -1580.27343557900 -0.000007176760 -1580.27343743424 -0.000001855243 -1580.27343750706 -0.000000072822 -1580.27343753453 -0.000000027471 -1580.27343753555 -0.000000001015 -1580.27343753562 -0.000000000077 -1580.27343753558 0.000000000046 -1580.27343753553 0.000000000046 -1580.27343754 13 1.574514013376e+03 -7.956329913100e+03 2.681432878142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT38322S Fri Dec 10 16:21:11 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF216 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2734375 RMSD=2.437e-09 Dipole=0.0869435,1.9148505,0.9184694 Quadrupole=-2.2878398,-0.1786403,2.4664801,8.2832123,8.8403468,-1.7009053 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1815189127 1.5643218019 -0.1257717407 0 -2.4612156487 -2.5221481474 1.5368453872 0 -1.0904365074 -2.9727984582 -0.0844161634 0 -0.4159715716 -1.7870275813 1.6093033711 0 2.1351302093 1.7851740807 0.499780451 0 2.5458461794 -0.8722727346 -0.7146257092 0 0.2931504432 -0.5866169769 -1.0241450039 0 3.9539429528 -2.2587373263 -1.7437536489 0 1.3269412879 -0.2805413785 -0.3532038383 0 1.3660522155 0.6494125651 0.8437540937 0 2.2723284896 2.7181021396 1.5738829914 0 -0.9731121218 -0.0611007127 -0.7477459019 0 3.1718484466 3.8531512925 1.1122050784 0 -1.8927068226 -0.740783114 0.0733451993 0 -1.3866753592 1.1200958226 -1.3764740364 0 -3.1804977411 -0.2408284502 0.2634522746 0 3.8199697093 -0.5987325838 -0.211930844 0 4.5853771889 3.3877738233 0.7517046653 0 2.7085485213 -1.892976814 -1.6420764959 0 -1.4740749337 -2.0062928555 0.7745972668 0 -2.6678776427 1.6223749841 -1.1873574677 0 -3.5593803575 0.9364861877 -0.3676252321 0 4.6575434937 -1.4546407637 -0.8590118787 0 1.8049421616 0.1132891196 1.6981219714 0 0.3420394768 0.9293341569 1.1117775673 0 2.7098825066 2.2090229236 2.4473057163 0 1.2810208824 3.0938498426 1.8650375952 0 2.7033558915 4.3398348393 0.2506763743 0 3.2097168778 4.5975133333 1.9152337013 0 -0.6857372076 1.6380972031 -2.0193220708 0 -3.8777471745 -0.7660066566 0.9008873116 0 3.9947484725 0.1892477461 0.4968219047 0 5.2092765401 4.2298368512 0.4426012648 0 5.0714790225 2.9100990636 1.6090085628 0 4.5591946091 2.6672970185 -0.0683273095 0 1.8639206601 -2.3054899885 -2.1685242648 0 -2.9745773697 2.5393711656 -1.6741276021 0 5.7270442906 -1.5423223355 -0.7504136967