Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF63 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-2941207/Gau-9207.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941207/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF63/opt-b3 #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 CONF63 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 1.725 1.3358 1.3333 1.3407 1.3886 1.4146 1.3918 1.3823 1.3773 1.2631 1.3838 1.291 1.3732 1.5212 1.0976 1.0946 1.5135 1.0982 1.0995 1.4013 1.3938 1.5221 1.0925 1.0925 1.3861 1.5012 1.383 1.0824 1.385 1.0803 1.3539 1.075 1.0908 1.0891 1.091 1.0767 1.3839 1.0812 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 114.3616 124.8815 128.7595 106.2441 123.9937 105.8112 116.9433 116.9356 126.1133 114.0152 111.8206 107.0718 107.7327 109.0785 106.8693 108.8826 110.9227 110.1306 109.6102 110.3779 106.9073 120.0764 121.269 118.4391 111.4427 109.1088 109.3628 109.9032 110.1089 106.7967 120.3585 119.4822 120.1593 121.2555 119.1406 119.5868 120.0234 120.6705 119.3058 105.3328 121.6069 133.0573 111.5485 111.0165 111.6357 107.4167 107.5712 107.4361 111.7367 123.0001 125.2632 107.1132 106.7459 111.8482 107.2518 112.0101 111.5633 119.4872 120.1838 120.3288 119.6143 119.9648 120.4196 110.8705 121.3829 127.7464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -66.4869 56.0311 172.7719 -176.3371 62.9647 -55.1834 -10.4819 168.5656 165.073 -15.8796 176.7562 -3.7958 0.3653 179.8133 -176.1436 3.8958 0.0593 -179.9013 -178.9249 2.1262 -117.7722 67.6462 -0.4525 179.507 0.6996 -179.196 -41.0041 -165.7332 78.6107 137.9448 13.2157 -102.4404 -179.5501 -58.0065 58.4755 -58.0485 63.495 179.977 59.4476 -179.0089 -62.5269 -176.2794 3.8456 -1.5459 178.5792 175.7839 -2.7088 1.116 -177.3767 60.4845 -179.7495 -59.9006 -60.5965 59.1696 179.0185 -177.9735 -58.2074 61.6415 0.9494 -179.26 -179.1765 0.6141 177.9496 -61.7834 58.462 -1.9256 118.3414 -121.4132 -0.0788 -179.9163 178.4073 -1.4303 179.7069 0.1172 -0.0866 -179.6763 -0.6582 179.2291 179.9853 -0.1274 179.859 -0.5527 -0.3036 179.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2152.9113033954 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= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.63D-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) 0.00111 0.00466 0.00520 0.00698 0.00821 0.01573 0.01597 0.01784 0.01878 0.01944 0.02126 0.02236 0.02261 0.02266 0.02280 0.02293 0.02297 0.02308 0.02369 0.02452 0.02533 0.02669 0.03734 0.03757 0.03982 0.04350 0.04968 0.05374 0.05543 0.05588 0.05726 0.06984 0.07361 0.08284 0.10646 0.10931 0.11270 0.12123 0.12129 0.13709 0.14583 0.15587 0.15867 0.15991 0.16000 0.16000 0.16001 0.16005 0.16021 0.16106 0.20948 0.21839 0.22016 0.22304 0.22540 0.23323 0.23588 0.24314 0.24700 0.24787 0.24943 0.25000 0.25002 0.25012 0.25245 0.27314 0.28346 0.29758 0.29923 0.30394 0.31470 0.33293 0.33690 0.33724 0.33976 0.34370 0.34527 0.34583 0.34709 0.34869 0.35144 0.35372 0.35746 0.35845 0.35983 0.36175 0.36281 0.36736 0.40240 0.40412 0.43260 0.43791 0.45363 0.46228 0.46691 0.47409 0.47637 0.48340 0.49116 0.49253 0.50512 0.51421 0.54098 0.56918 0.58493 0.59398 0.66580 0.84124 -7.14750812e-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 3.31671 2.55426 2.55106 2.57092 2.65941 2.71076 2.65081 2.63817 2.63196 2.40365 2.63627 2.45934 2.62433 2.89255 2.07083 2.06726 2.86840 2.07437 2.07779 2.66301 2.64920 2.89414 2.06810 2.06826 2.63244 2.84826 2.62554 2.04756 2.62604 2.04251 2.57011 2.03154 2.06752 2.06417 2.06800 2.03390 2.62864 2.04569 2.03820 1.99097 2.18687 2.24333 1.85172 2.16067 1.84633 2.04763 2.03620 2.19925 1.99180 1.94441 1.85813 1.88062 1.90193 1.88405 1.89023 1.92090 1.90908 1.92916 1.93910 1.87550 2.10346 2.11300 2.06255 1.95079 1.89311 1.89732 1.92565 1.92823 1.86634 2.10637 2.09022 2.08655 2.11715 2.07225 2.09365 2.08959 2.09624 2.09736 1.84152 2.11138 2.33028 1.94232 1.93537 1.94342 1.88014 1.87976 1.88003 1.94915 2.12903 2.20461 1.86532 1.85859 1.95751 1.86286 1.96254 1.95038 2.08445 2.10264 2.09610 2.08597 2.09122 2.10599 1.93604 2.11513 2.23202 -1.14852 0.98601 3.03591 -3.13274 1.03973 -1.01701 -0.09674 3.03058 2.98291 -0.17296 3.09461 -0.04862 0.00344 -3.13979 -3.08937 0.08035 -0.00039 -3.11386 -3.10991 0.04746 -2.00681 1.23456 -0.00278 3.10921 0.00511 -3.13360 -0.77753 -2.94662 1.29653 2.34838 0.17929 -1.86074 3.14103 -1.01531 1.00808 -1.03656 1.09028 3.11367 1.04395 -3.11239 -1.08900 -3.07038 0.08166 -0.02572 3.12631 3.06325 -0.06101 0.01915 -3.10511 1.04613 3.13869 -1.05135 -1.06188 1.03068 3.12382 -3.12192 -1.02936 1.06379 0.01609 -3.12690 -3.13593 0.00427 3.09289 -1.08739 1.00724 -0.03838 2.06453 -2.12403 -0.00287 3.14003 3.12118 -0.01910 3.13888 0.00082 -0.00131 -3.13938 -0.00530 3.13316 3.13823 -0.00649 3.13771 -0.00742 -0.00518 3.13287 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00002 0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 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-0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00003 0.00003 -0.00001 -0.00000 -0.00005 0.00001 -0.00005 0.00002 0.00003 -0.00003 -0.00003 0.00006 -0.00001 -0.00003 0.00005 0.00006 0.00015 0.00006 0.00042 0.00043 0.00041 -0.00002 -0.00003 -0.00036 -0.00036 -0.00043 -0.00018 -0.00015 0.00010 0.00033 0.00040 0.00005 0.00011 0.00018 0.00019 -0.00016 -0.00015 0.00007 0.00001 -0.00018 0.00004 -0.00013 -0.00014 -0.00018 -0.00014 -0.00015 -0.00018 0.00025 0.00024 0.00025 0.00018 0.00017 0.00018 0.00031 0.00030 0.00031 -0.00001 -0.00008 -0.00001 -0.00008 -0.00000 0.00004 0.00001 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00008 0.00007 0.00006 -0.00000 0.00002 0.00007 0.00009 -0.00017 -0.00018 -0.00021 -0.00024 -0.00025 -0.00028 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00021 -0.00003 -0.00009 -0.00033 -0.00001 -0.00002 -0.00001 -0.00002 3.31679 2.55422 2.55105 2.57087 2.65947 2.71090 2.65077 2.63820 2.63194 2.40369 2.63632 2.45929 2.62436 2.89248 2.07082 2.06728 2.86837 2.07435 2.07776 2.66300 2.64920 2.89415 2.06810 2.06825 2.63249 2.84827 2.62556 2.04756 2.62602 2.04250 2.57011 2.03154 2.06752 2.06417 2.06800 2.03391 2.62864 2.04568 2.03820 1.99090 2.18686 2.24332 1.85172 2.16066 1.84634 2.04764 2.03613 2.19932 1.99174 1.94438 1.85809 1.88074 1.90198 1.88400 1.89019 1.92085 1.90903 1.92919 1.93914 1.87557 2.10340 2.11301 2.06261 1.95080 1.89311 1.89734 1.92563 1.92821 1.86634 2.10631 2.09025 2.08657 2.11715 2.07226 2.09365 2.08959 2.09625 2.09735 1.84152 2.11137 2.33030 1.94234 1.93537 1.94344 1.88013 1.87975 1.88001 1.94916 2.12908 2.20455 1.86535 1.85862 1.95751 1.86286 1.96250 1.95038 2.08440 2.10265 2.09613 2.08594 2.09119 2.10605 1.93602 2.11510 2.23206 -1.14846 0.98616 3.03597 -3.13232 1.04016 -1.01660 -0.09677 3.03055 2.98255 -0.17332 3.09418 -0.04880 0.00328 -3.13969 -3.08904 0.08074 -0.00034 -3.11374 -3.10972 0.04764 -2.00696 1.23440 -0.00270 3.10922 0.00493 -3.13356 -0.77766 -2.94677 1.29635 2.34825 0.17914 -1.86092 3.14128 -1.01507 1.00833 -1.03639 1.09045 3.11385 1.04426 -3.11209 -1.08869 -3.07039 0.08158 -0.02574 3.12623 3.06325 -0.06097 0.01915 -3.10506 1.04619 3.13874 -1.05131 -1.06182 1.03073 3.12386 -3.12183 -1.02928 1.06385 0.01609 -3.12688 -3.13586 0.00436 3.09272 -1.08757 1.00703 -0.03862 2.06428 -2.12431 -0.00286 3.14004 3.12115 -0.01914 3.13889 0.00084 -0.00132 -3.13938 -0.00509 3.13314 3.13814 -0.00682 3.13770 -0.00744 -0.00519 3.13285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.001380 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.449711e-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 1.7551 1.3517 1.35 1.3605 1.4073 1.4345 1.4027 1.3961 1.3928 1.272 1.3951 1.3014 1.3887 1.5307 1.0958 1.0939 1.5179 1.0977 1.0995 1.4092 1.4019 1.5315 1.0944 1.0945 1.393 1.5072 1.3894 1.0835 1.3896 1.0808 1.36 1.075 1.0941 1.0923 1.0943 1.0763 1.391 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 38 114.074 125.2982 128.5331 106.0957 123.7971 105.7871 117.3208 116.6659 126.0075 114.1217 111.4063 106.4628 107.7515 108.9724 107.9482 108.3022 110.0597 109.3821 110.5327 111.1024 107.4584 120.5195 121.0661 118.1756 111.7718 108.4671 108.7082 110.3314 110.4794 106.9336 120.6862 119.7608 119.5503 121.3039 118.7314 119.9572 119.7248 120.1055 120.1696 105.5114 120.973 133.5155 111.2869 110.8888 111.3497 107.7244 107.7021 107.7178 111.6781 121.9846 126.3151 106.8752 106.4895 112.1573 106.7342 112.4455 111.7484 119.4301 120.4723 120.0976 119.5171 119.818 120.6646 110.9268 121.1879 127.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -65.8055 56.4943 173.945 -179.4929 59.5721 -58.2702 -5.5429 173.6392 170.908 -9.9099 177.308 -2.7858 0.197 -179.8968 -177.0079 4.6034 -0.0222 -178.4109 -178.1845 2.719 -114.9815 70.7349 -0.159 178.1448 0.2925 -179.5421 -44.5492 -168.8292 74.2855 134.5525 10.2725 -106.6128 179.9678 -58.1731 57.7585 -59.3908 62.4684 178.3999 59.8141 -178.3268 -62.3952 -175.9197 4.6787 -1.4739 179.1245 175.5111 -3.4959 1.0971 -177.9099 59.9391 179.8339 -60.2379 -60.841 59.0537 178.982 -178.8726 -58.9778 60.9504 0.9218 -179.1583 -179.6754 0.2445 177.2097 -62.3029 57.7105 -2.1987 118.2886 -121.698 -0.1644 179.9106 178.8306 -1.0945 179.8447 0.0469 -0.0751 -179.873 -0.3036 179.5171 179.8074 -0.3719 179.7776 -0.4251 -0.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409601245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.145535 0.000000 6.022547 2.147117 0.000000 6.056034 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4.563430 6.329492 7.085641 6.717594 6.327384 5.809454 3.475018 7.583635 2.175230 7.548164 8.537806 8.435091 7.054770 1.092313 6.138317 6.876971 9.336706 9.280372 7.243836 6.038324 6.573347 3.775109 3.788983 2.512595 2.514393 8.829914 8.641567 7.554032 1.765737 0.000000 8.978318 5.842896 6.394770 4.287358 4.105185 6.018696 6.198183 6.982966 5.653035 5.095037 2.795377 6.421809 2.182527 6.189470 7.363062 6.920423 6.818089 1.094339 6.181516 5.574227 7.993959 7.784101 7.332676 5.029004 5.989894 3.141699 2.609241 3.085513 2.534651 7.813766 7.044922 7.133189 1.767123 1.765869 0.000000 9.347856 7.534618 6.411593 5.485946 2.371998 2.164780 4.081416 2.123957 2.843866 2.712879 3.385128 5.149823 3.875132 6.179150 5.626146 7.371779 3.256189 5.235501 1.076292 6.294729 6.915077 7.683727 3.197115 3.800945 2.621538 3.442366 4.310902 3.339461 4.228043 5.203384 8.207146 4.229179 5.316692 5.823219 5.920423 0.000000 2.867179 6.013611 6.023865 6.026696 6.368526 6.477998 4.583182 8.543889 5.199926 5.084820 6.874377 3.413492 8.309242 3.872321 2.151213 3.395340 7.199923 9.138258 7.467024 5.379483 1.082535 2.148738 8.399138 4.333829 5.059688 6.969351 6.371201 8.856832 8.410202 2.479484 4.285910 6.928057 9.265524 10.158943 8.838592 7.473247 0.000000 10.885047 7.940227 6.027472 6.322706 5.812543 3.250209 4.984955 2.154812 4.575845 5.724030 6.084001 6.369352 6.637939 7.149637 7.212952 8.517755 2.194226 7.346284 3.166517 6.759286 8.567971 9.140279 1.078570 6.627728 5.958020 5.330866 6.969569 5.981077 7.473385 6.936573 9.206118 2.763529 6.774647 7.937296 8.129419 4.179040 9.290264 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387734 0.1381861 0.1302015 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 2143.7748253184 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 -0.0412286227 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2136.5909265678 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 -0.0408602245 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5151527733 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 -0.0413277161 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.2028013654 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 -0.0411717195 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3353224747 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 -0.0411495187 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.0725074928 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 -0.0412002399 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.6158843711 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 -0.0411689341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3378653208 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 -0.0411501750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3673533687 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 -0.0411502497 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.4126953078 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 -0.0411478447 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3915506351 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 -0.0411426818 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3531451884 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 -0.0411359964 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= 1.61D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.71D-07 NBFU= 602 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= 615 614 614 614 615 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.66172511385 -1579.84385218880 -0.182127074954 -1580.13321504335 -0.289362854546 -1580.16423947922 -0.031024435876 -1580.18800608977 -0.023766610548 -1580.18863832499 -0.000632235221 -1580.18872118568 -0.000082860684 -1580.18873563405 -0.000014448375 -1580.18873648057 -0.000000846517 -1580.18873673227 -0.000000251695 -1580.18873674291 -0.000000010646 -1580.18873674427 -0.000000001358 -1580.18873674440 -0.000000000126 -1580.18873674439 0.000000000010 -1580.18873674448 -0.000000000090 -1580.18873674447 0.000000000011 -1580.18873674 16 1.575554878740e+03 -8.022127616309e+03 2.713513657554e+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. -7.33092641e-01 4.23644620e-01 -8.87904809e-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 -0.013588172 0.004401411 0.001820016 -0.009532991 -0.003854714 0.011426916 0.004552297 -0.013841514 -0.006235649 0.014043943 0.005846696 0.007016477 0.008356142 0.006962490 -0.001559688 -0.003538633 0.002122264 0.001756735 -0.003243508 -0.008149073 -0.001029721 0.015012319 -0.000655697 -0.003497246 0.000640298 0.005124679 -0.000771914 -0.008292449 0.001988609 -0.006310232 -0.000718794 -0.003578184 0.009226586 0.000226941 0.000387099 -0.000246369 0.002122805 0.001451080 -0.000142414 -0.001795608 0.000296558 -0.000138609 0.000884270 0.002473276 -0.005020050 -0.003276381 -0.001818777 0.004628026 -0.004913670 -0.010664737 0.001342376 0.000525743 -0.000955568 0.003596569 0.002678545 0.016232007 -0.001143484 -0.006754800 0.007700616 -0.006773101 -0.000569397 0.003339960 -0.004562887 0.005690220 -0.002013777 -0.000423536 0.003185293 -0.012288799 -0.001294756 0.000346623 -0.000318137 0.000582460 0.000914956 -0.000156475 -0.000259940 -0.000457969 -0.001072906 -0.001676860 -0.001128594 0.000727824 -0.000606378 0.000608185 -0.000454999 -0.001710037 -0.000709910 0.001405010 -0.001014379 0.001110434 0.000100988 -0.000315007 0.000751302 -0.000999806 0.000974603 -0.000438541 0.000630397 -0.000060971 0.000005261 -0.002344440 -0.000226322 0.001830623 0.000915261 0.001157349 -0.002168083 0.000686153 0.000860838 -0.001783525 0.000366530 0.001144465 -0.000873217 0.000684669 -0.000462847 0.000298042 -0.000675975 -0.000051021 0.016232007 0.004775304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19233337789 -1580.19236250455 -0.000029126662 -1580.19236248917 0.000000015386 -1580.19236282221 -0.000000333047 -1580.19236284709 -0.000000024879 -1580.19236285549 -0.000000008392 -1580.19236285589 -0.000000000404 -1580.19236285625 -0.000000000358 -1580.19236285609 0.000000000157 -1580.19236285619 -0.000000000105 -1580.19236286 10 1.574902314257e+03 -8.000566805296e+03 2.703160118990e+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) PT97505.200S Fri Dec 10 12:45:24 2021 -7.61133705e-01 1.64896955e-01 -8.95565736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1923629 4.378E-9 1.71E-5 -11.5538681,5.0953906,6.4584775,0.0794603,7.6218597,-0.9276738 C01 [X(C15H15Cl1F3N3O1)] -0.7181852 0.9352266 -0.1345912 -0.000016743 0.000007349 0.000000296 0.000012154 0.000009639 -0.000024330 -0.000005307 0.000022620 -0.000001312 -0.000017869 -0.000008978 -0.000017032 0.000029099 0.000021250 -0.000033335 -0.000012289 0.000024921 0.000021475 0.000003086 -0.000031390 0.000006659 -0.000005544 0.000035084 0.000018719 0.000031458 0.000024699 -0.000007375 -0.000016631 -0.000047208 0.000000712 -0.000010235 -0.000023675 0.000061187 -0.000045244 0.000016008 0.000001516 -0.000011346 0.000001456 -0.000017356 0.000043449 -0.000011891 -0.000008586 0.000012421 0.000000448 -0.000006905 -0.000026530 0.000012935 -0.000011433 -0.000006929 -0.000018354 0.000025182 -0.000002637 0.000000673 -0.000008201 0.000013785 -0.000019048 -0.000017746 0.000011421 -0.000031658 0.000058120 -0.000013177 0.000013776 -0.000018164 0.000017622 -0.000013327 0.000012540 -0.000012009 -0.000016607 -0.000031554 0.000006124 0.000013674 -0.000003863 -0.000000334 0.000010270 -0.000004065 0.000003264 0.000002821 -0.000005868 0.000002360 0.000003023 -0.000008432 0.000002521 0.000001042 0.000000593 0.000002751 0.000000826 0.000004372 0.000000525 -0.000001822 -0.000002024 -0.000001444 0.000003281 -0.000000644 -0.000002046 -0.000002925 -0.000002688 -0.000000512 -0.000002718 0.000004408 0.000000833 0.000000964 0.000002448 -0.000002118 -0.000000275 0.000004636 0.000009416 0.000001469 0.000003376 0.000002809 -0.000000278 -0.000001069 0.000003847 0.000001926 0.000005744 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-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF63 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 CONF63 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/CONF63/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 1.7551 1.3517 1.35 1.3605 1.4073 1.4345 1.4027 1.3961 1.3928 1.272 1.3951 1.3014 1.3887 1.5307 1.0958 1.0939 1.5179 1.0977 1.0995 1.4092 1.4019 1.5315 1.0944 1.0945 1.393 1.5072 1.3894 1.0835 1.3896 1.0808 1.36 1.075 1.0941 1.0923 1.0943 1.0763 1.391 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 38 114.074 125.2982 128.5331 106.0957 123.7971 105.7871 117.3208 116.6659 126.0075 114.1217 111.4063 106.4628 107.7515 108.9724 107.9482 108.3022 110.0597 109.3821 110.5327 111.1024 107.4584 120.5195 121.0661 118.1756 111.7718 108.4671 108.7082 110.3314 110.4794 106.9336 120.6862 119.7608 119.5503 121.3039 118.7314 119.9572 119.7248 120.1055 120.1696 105.5114 120.973 133.5155 111.2869 110.8888 111.3497 107.7244 107.7021 107.7178 111.6781 121.9846 126.3151 106.8752 106.4895 112.1573 106.7342 112.4455 111.7484 119.4301 120.4723 120.0976 119.5171 119.818 120.6646 110.9268 121.1879 127.8851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -65.8055 56.4943 173.945 -179.4929 59.5721 -58.2702 -5.5429 173.6392 170.908 -9.9099 177.308 -2.7858 0.197 -179.8968 -177.0079 4.6034 -0.0222 -178.4109 -178.1845 2.719 -114.9815 70.7349 -0.159 178.1448 0.2925 -179.5421 -44.5492 -168.8292 74.2855 134.5525 10.2725 -106.6128 179.9678 -58.1731 57.7585 -59.3908 62.4684 178.3999 59.8141 -178.3268 -62.3952 -175.9197 4.6787 -1.4739 179.1245 175.5111 -3.4959 1.0971 -177.9099 59.9391 179.8339 -60.2379 -60.841 59.0537 178.982 -178.8726 -58.9778 60.9504 0.9218 -179.1583 -179.6754 0.2445 177.2097 -62.3029 57.7105 -2.1987 118.2886 -121.698 -0.1644 179.9106 178.8306 -1.0945 179.8447 0.0469 -0.0751 -179.873 -0.3036 179.5171 179.8074 -0.3719 179.7776 -0.4251 -0.2971 179.5002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00199 0.00284 0.00388 0.00422 0.00630 0.00770 0.00940 0.01182 0.01256 0.01664 0.01779 0.01859 0.01978 0.02111 0.02246 0.02597 0.02619 0.02693 0.02703 0.03009 0.03580 0.03716 0.03909 0.04163 0.04566 0.04579 0.04853 0.05110 0.05818 0.05950 0.06143 0.06852 0.07616 0.09812 0.10063 0.10426 0.10551 0.10648 0.11329 0.11763 0.11888 0.12015 0.12188 0.12311 0.12815 0.13783 0.13868 0.14243 0.16065 0.16137 0.16449 0.17748 0.18319 0.18770 0.19150 0.19419 0.20472 0.21815 0.22249 0.22706 0.23269 0.23472 0.23614 0.24190 0.24368 0.25271 0.25458 0.27187 0.28608 0.28859 0.30155 0.31105 0.31490 0.31842 0.32601 0.32655 0.33012 0.33029 0.33106 0.33259 0.33636 0.33668 0.34190 0.35054 0.35388 0.35718 0.36074 0.36487 0.36904 0.37229 0.37795 0.38465 0.38691 0.39688 0.40936 0.42345 0.43630 0.44734 0.46021 0.46312 0.47170 0.49267 0.50327 0.50639 0.51454 0.58862 0.76126 Angle between quadratic step and forces= 73.31 degrees. 1 2 0.00076599 0.00000037 0.00000028 0.00000002 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 3.31671 2.55426 2.55106 2.57092 2.65941 2.71076 2.65081 2.63817 2.63196 2.40365 2.63627 2.45934 2.62433 2.89255 2.07083 2.06726 2.86840 2.07437 2.07779 2.66301 2.64920 2.89414 2.06810 2.06826 2.63244 2.84826 2.62554 2.04756 2.62604 2.04251 2.57011 2.03154 2.06752 2.06417 2.06800 2.03390 2.62864 2.04569 2.03820 1.99097 2.18687 2.24333 1.85172 2.16067 1.84633 2.04763 2.03620 2.19925 1.99180 1.94441 1.85813 1.88062 1.90193 1.88405 1.89023 1.92090 1.90908 1.92916 1.93910 1.87550 2.10346 2.11300 2.06255 1.95079 1.89311 1.89732 1.92565 1.92823 1.86634 2.10637 2.09022 2.08655 2.11715 2.07225 2.09365 2.08959 2.09624 2.09736 1.84152 2.11138 2.33028 1.94232 1.93537 1.94342 1.88014 1.87976 1.88003 1.94915 2.12903 2.20461 1.86532 1.85859 1.95751 1.86286 1.96254 1.95038 2.08445 2.10264 2.09610 2.08597 2.09122 2.10599 1.93604 2.11513 2.23202 -1.14852 0.98601 3.03591 -3.13274 1.03973 -1.01701 -0.09674 3.03058 2.98291 -0.17296 3.09461 -0.04862 0.00344 -3.13979 -3.08937 0.08035 -0.00039 -3.11386 -3.10991 0.04746 -2.00681 1.23456 -0.00278 3.10921 0.00511 -3.13360 -0.77753 -2.94662 1.29653 2.34838 0.17929 -1.86074 3.14103 -1.01531 1.00808 -1.03656 1.09028 3.11367 1.04395 -3.11239 -1.08900 -3.07038 0.08166 -0.02572 3.12631 3.06325 -0.06101 0.01915 -3.10511 1.04613 3.13869 -1.05135 -1.06188 1.03068 3.12382 -3.12192 -1.02936 1.06379 0.01609 -3.12690 -3.13593 0.00427 3.09289 -1.08739 1.00724 -0.03838 2.06453 -2.12403 -0.00287 3.14003 3.12118 -0.01910 3.13888 0.00082 -0.00131 -3.13938 -0.00530 3.13316 3.13823 -0.00649 3.13771 -0.00742 -0.00518 3.13287 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -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 -0.00001 -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 0.00010 -0.00009 -0.00003 -0.00009 0.00009 0.00019 -0.00005 0.00005 0.00003 0.00005 0.00009 -0.00006 0.00006 -0.00012 -0.00001 0.00003 -0.00006 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00008 0.00008 0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00010 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00000 -0.00009 0.00009 -0.00006 -0.00004 -0.00005 0.00017 0.00008 -0.00010 -0.00005 -0.00009 -0.00006 0.00006 0.00006 0.00009 -0.00006 -0.00002 0.00008 0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00009 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00006 0.00005 0.00006 -0.00002 0.00001 -0.00010 0.00001 -0.00006 0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00005 0.00005 0.00012 0.00027 0.00010 0.00097 0.00098 0.00097 0.00059 0.00053 -0.00043 -0.00049 -0.00093 -0.00061 -0.00009 0.00022 0.00085 0.00106 -0.00003 0.00019 0.00022 0.00029 -0.00021 -0.00018 0.00013 -0.00009 -0.00020 0.00008 -0.00021 -0.00024 -0.00026 -0.00028 -0.00031 -0.00033 0.00051 0.00050 0.00052 0.00040 0.00039 0.00041 0.00058 0.00057 0.00059 0.00002 -0.00014 -0.00001 -0.00017 -0.00002 0.00004 0.00001 0.00007 0.00016 0.00016 0.00014 0.00016 0.00015 0.00013 0.00021 0.00021 0.00019 -0.00002 0.00002 0.00014 0.00018 -0.00027 -0.00029 -0.00034 -0.00043 -0.00044 -0.00049 0.00001 0.00001 -0.00004 -0.00005 0.00003 0.00004 -0.00001 0.00000 0.00018 -0.00012 -0.00020 -0.00050 -0.00003 -0.00004 -0.00002 -0.00003 0.00010 -0.00009 -0.00003 -0.00009 0.00009 0.00019 -0.00005 0.00005 0.00003 0.00005 0.00009 -0.00006 0.00006 -0.00012 -0.00001 0.00003 -0.00006 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00008 0.00008 0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00010 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00000 -0.00009 0.00009 -0.00006 -0.00004 -0.00005 0.00017 0.00008 -0.00010 -0.00005 -0.00009 -0.00006 0.00006 0.00006 0.00009 -0.00006 -0.00002 0.00008 0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00009 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00006 0.00005 0.00006 -0.00002 0.00001 -0.00010 0.00001 -0.00006 0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00005 0.00005 0.00012 0.00027 0.00010 0.00097 0.00098 0.00097 0.00059 0.00053 -0.00043 -0.00049 -0.00093 -0.00061 -0.00009 0.00022 0.00085 0.00106 -0.00003 0.00019 0.00022 0.00029 -0.00021 -0.00018 0.00013 -0.00009 -0.00020 0.00008 -0.00021 -0.00024 -0.00026 -0.00028 -0.00031 -0.00033 0.00051 0.00050 0.00052 0.00040 0.00039 0.00041 0.00058 0.00057 0.00059 0.00002 -0.00014 -0.00001 -0.00017 -0.00002 0.00004 0.00001 0.00007 0.00016 0.00016 0.00014 0.00016 0.00015 0.00013 0.00021 0.00021 0.00019 -0.00002 0.00002 0.00014 0.00018 -0.00027 -0.00029 -0.00034 -0.00043 -0.00044 -0.00049 0.00001 0.00001 -0.00004 -0.00005 0.00003 0.00004 -0.00001 0.00000 0.00018 -0.00012 -0.00020 -0.00050 -0.00003 -0.00004 -0.00002 -0.00003 3.31680 2.55417 2.55103 2.57083 2.65950 2.71095 2.65076 2.63822 2.63199 2.40370 2.63636 2.45928 2.62439 2.89243 2.07082 2.06729 2.86834 2.07436 2.07776 2.66297 2.64921 2.89415 2.06811 2.06826 2.63251 2.84835 2.62556 2.04756 2.62601 2.04251 2.57012 2.03154 2.06753 2.06418 2.06801 2.03391 2.62868 2.04569 2.03820 1.99087 2.18685 2.24331 1.85171 2.16062 1.84634 2.04763 2.03612 2.19934 1.99174 1.94436 1.85808 1.88079 1.90200 1.88395 1.89018 1.92081 1.90902 1.92922 1.93916 1.87559 2.10340 2.11298 2.06264 1.95079 1.89312 1.89737 1.92563 1.92819 1.86633 2.10629 2.09029 2.08656 2.11714 2.07225 2.09366 2.08961 2.09624 2.09733 1.84151 2.11139 2.33028 1.94236 1.93536 1.94345 1.88013 1.87974 1.88000 1.94917 2.12907 2.20456 1.86538 1.85865 1.95749 1.86288 1.96244 1.95038 2.08439 2.10266 2.09613 2.08595 2.09119 2.10604 1.93603 2.11508 2.23207 -1.14840 0.98628 3.03601 -3.13177 1.04071 -1.01604 -0.09615 3.03111 2.98248 -0.17345 3.09368 -0.04923 0.00334 -3.13957 -3.08853 0.08140 -0.00041 -3.11367 -3.10969 0.04775 -2.00701 1.23438 -0.00264 3.10913 0.00491 -3.13352 -0.77774 -2.94687 1.29627 2.34810 0.17898 -1.86107 3.14154 -1.01481 1.00859 -1.03616 1.09067 3.11407 1.04454 -3.11182 -1.08841 -3.07036 0.08152 -0.02574 3.12615 3.06323 -0.06097 0.01916 -3.10504 1.04630 3.13885 -1.05121 -1.06172 1.03083 3.12396 -3.12170 -1.02915 1.06397 0.01607 -3.12688 -3.13579 0.00445 3.09262 -1.08768 1.00690 -0.03880 2.06408 -2.12452 -0.00285 3.14004 3.12114 -0.01916 3.13891 0.00086 -0.00132 -3.13937 -0.00512 3.13305 3.13803 -0.00699 3.13768 -0.00746 -0.00521 3.13284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.003553 0.000766 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.974588e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3531451884 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 -0.0411359964 0.000000 5.174742 0.000000 6.075855 2.169964 0.000000 6.106594 2.172961 2.175066 0.000000 7.775146 6.075876 5.607781 4.068587 0.000000 8.129323 5.909507 4.449941 4.061130 2.899716 0.000000 5.949093 4.207847 2.929888 2.922598 3.564503 2.285481 0.000000 10.345880 7.884332 6.308483 5.943242 4.123641 2.229944 4.489526 0.000000 6.784008 5.034585 3.896072 3.310107 2.466602 1.402750 1.271959 3.586815 0.000000 6.724889 5.586663 4.974264 3.811214 1.407300 2.497578 2.500007 4.259660 1.530673 0.000000 7.776733 5.287418 5.093351 3.229330 1.434474 3.432881 3.821449 4.695684 3.003520 2.384357 0.000000 4.556410 3.674551 3.007419 2.964857 4.130489 3.609859 1.395053 5.832845 2.353326 2.949436 4.301896 0.000000 9.143474 6.444816 6.346983 4.423259 2.393584 4.474543 5.271520 5.139736 4.363455 3.688787 1.517894 5.818386 0.000000 4.020558 2.373910 2.376530 2.375339 4.852681 4.585777 2.434901 6.788859 3.408405 3.920019 4.620356 1.409205 6.075302 0.000000 4.018694 4.784493 4.306636 4.283761 4.675735 4.387746 2.435137 6.520422 3.115760 3.331903 5.146770 1.401895 6.643624 2.411802 0.000000 2.723025 2.704746 3.435221 3.457693 5.861891 5.902168 3.708407 8.123536 4.645063 4.908361 5.633289 2.435163 7.046953 1.393026 2.782490 0.000000 8.719219 6.055905 4.236304 4.424323 4.217855 1.396059 2.795402 2.264406 2.485931 3.828350 4.500809 4.184264 5.450954 5.006766 5.082732 6.368985 0.000000 9.548908 6.254865 6.444488 4.452897 3.766303 5.491080 6.057365 6.167943 5.368800 4.904715 2.524683 6.513150 1.531511 6.456179 7.494961 7.357777 6.242921 0.000000 9.276727 7.136514 5.771187 5.145643 2.901676 1.392774 3.611368 1.301427 2.518278 2.977897 3.654635 4.855987 4.298874 5.863171 5.480515 7.144848 2.228663 5.480910 0.000000 5.223907 1.351656 1.349964 1.360472 5.020671 4.596431 2.869630 6.627479 3.719325 4.419189 4.418451 2.523142 5.718552 1.507237 3.797520 2.506650 4.782910 5.803862 5.860947 0.000000 2.728252 4.961780 4.970880 4.970688 5.719927 5.748839 3.708376 7.898963 4.435294 4.455634 6.077291 2.433044 7.547342 2.789817 1.389376 2.416144 6.426728 8.289838 6.833659 4.297011 0.000000 1.755125 4.094170 4.611177 4.627821 6.233228 6.382563 4.194175 8.602337 5.051573 5.124142 6.279524 2.801298 7.718500 2.406512 2.400948 1.389641 6.968701 8.218472 7.555459 3.784579 1.391018 0.000000 10.040040 7.292908 5.486442 5.558549 4.765138 2.194139 4.096314 1.388736 3.554171 4.651268 5.119232 5.491028 5.766463 6.341066 6.311549 7.707879 1.360045 6.590789 2.146095 6.055466 7.681204 8.286545 0.000000 5.755574 5.046447 4.804505 3.540521 2.075351 3.383674 2.619178 5.305797 2.136971 1.095838 2.646617 2.514172 4.035440 3.302663 2.779603 4.081851 4.601110 5.076224 4.043324 4.007663 3.676589 4.231458 5.573290 0.000000 7.077809 6.552681 5.850414 4.867717 2.012409 2.875539 3.110643 4.337071 2.151387 1.093947 3.293926 3.528232 4.403068 4.682167 3.524145 5.566230 4.218607 5.753969 3.068485 5.362415 4.636373 5.540039 4.890824 1.770991 0.000000 7.793461 4.711575 4.248306 2.549572 2.083958 2.917602 3.321430 4.262901 2.662463 2.657184 1.097710 3.995625 2.162820 4.237039 5.063247 5.404826 3.737708 2.774226 3.377630 3.778166 6.077973 6.213427 4.428772 3.001181 3.658349 0.000000 6.984015 4.744382 4.970967 2.933954 2.076900 4.151406 3.943566 5.679047 3.386632 2.637827 1.099518 4.058523 2.171337 4.150195 4.846118 4.965302 5.208727 2.786996 4.580358 4.045138 5.566459 5.608693 5.997014 2.423093 3.587556 1.771471 0.000000 9.907142 7.093629 6.690986 4.977253 2.607792 4.216264 5.472004 4.415165 4.444015 3.938821 2.134029 6.239781 1.094392 6.645033 7.074439 7.733178 5.103649 2.169775 3.755864 6.255849 8.108909 8.394865 5.171868 4.536385 4.522914 2.491650 3.060709 0.000000 9.299678 7.122324 7.176259 5.189445 2.608203 5.149097 5.877944 5.789358 4.918442 3.935372 2.137192 6.291019 1.094473 6.600488 6.933898 7.445200 6.260979 2.171705 4.864214 6.427491 7.747872 7.972301 6.561066 4.189341 4.475996 3.056494 2.504148 1.758781 0.000000 4.874725 5.755403 5.028205 5.004739 4.615773 4.167089 2.654749 6.127745 3.047694 3.211440 5.362750 2.144691 6.807683 3.391648 1.083524 3.865838 4.921392 7.831342 5.105271 4.664219 2.146593 3.384649 6.027647 2.920425 3.076994 5.339492 5.230306 7.112724 7.044010 0.000000 2.859690 2.336151 3.658200 3.697013 6.588353 6.715091 4.580862 8.906533 5.511905 5.772678 6.161513 3.413879 7.483382 2.149232 3.863332 1.080847 7.106210 7.585909 7.963486 2.704808 3.394482 2.146862 8.440087 4.930715 6.509698 5.899199 5.412505 8.233693 7.904234 4.946674 0.000000 8.242938 5.445451 3.450090 4.120100 4.832439 2.156259 2.568413 3.324689 2.769322 4.267664 4.955997 3.846708 6.034559 4.510275 4.836454 5.849110 1.075044 6.672196 3.249862 4.215382 6.101583 6.522731 2.240293 4.840694 4.753965 4.091798 5.498337 5.824402 6.886374 4.823570 6.529022 0.000000 9.609072 5.809611 5.843285 4.028002 4.102891 5.237282 5.811867 5.886183 5.241994 5.095854 2.791996 6.370777 2.181552 6.237432 7.495133 7.231179 5.766881 1.094086 5.346719 5.375568 8.345201 8.218211 6.113306 5.321496 6.022898 2.592326 3.149371 2.530649 3.086130 7.874525 7.415340 6.108245 0.000000 10.579965 7.284493 7.481338 5.524321 4.563430 6.329492 7.085641 6.717594 6.327384 5.809454 3.475018 7.583635 2.175230 7.548164 8.537806 8.435091 7.054770 1.092313 6.138317 6.876971 9.336706 9.280372 7.243836 6.038324 6.573347 3.775109 3.788983 2.512595 2.514393 8.829914 8.641567 7.554032 1.765737 0.000000 8.978318 5.842896 6.394770 4.287358 4.105185 6.018696 6.198183 6.982966 5.653035 5.095037 2.795377 6.421809 2.182527 6.189470 7.363062 6.920423 6.818089 1.094339 6.181516 5.574227 7.993959 7.784101 7.332676 5.029004 5.989894 3.141699 2.609241 3.085513 2.534651 7.813766 7.044922 7.133189 1.767123 1.765869 0.000000 9.347856 7.534618 6.411593 5.485946 2.371998 2.164780 4.081416 2.123957 2.843866 2.712879 3.385128 5.149823 3.875132 6.179150 5.626146 7.371779 3.256189 5.235501 1.076292 6.294729 6.915077 7.683727 3.197115 3.800945 2.621538 3.442366 4.310902 3.339461 4.228043 5.203384 8.207146 4.229179 5.316692 5.823219 5.920423 0.000000 2.867179 6.013611 6.023865 6.026696 6.368526 6.477998 4.583182 8.543889 5.199926 5.084820 6.874377 3.413492 8.309242 3.872321 2.151213 3.395340 7.199923 9.138258 7.467024 5.379483 1.082535 2.148738 8.399138 4.333829 5.059688 6.969351 6.371201 8.856832 8.410202 2.479484 4.285910 6.928057 9.265524 10.158943 8.838592 7.473247 0.000000 10.885047 7.940227 6.027472 6.322706 5.812543 3.250209 4.984955 2.154812 4.575845 5.724030 6.084001 6.369352 6.637939 7.149637 7.212952 8.517755 2.194226 7.346284 3.166517 6.759286 8.567971 9.140279 1.078570 6.627728 5.958020 5.330866 6.969569 5.981077 7.473385 6.936573 9.206118 2.763529 6.774647 7.937296 8.129419 4.179040 9.290264 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387734 0.1381861 0.1302015 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= 1.61D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.71D-07 NBFU= 602 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= 618 614 614 614 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19236285626 -1580.19236286 1 1.574902314390e+03 -8.000566807792e+03 2.703160121353e+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. 11759 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= 790000000 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 77.76% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.29D+02 7.93D+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= 6.02D+01 1.22D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.50D-01 6.44D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.54D-03 7.51D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.66D-05 3.22D-04. 108 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.99D-08 1.03D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 4.07D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.11D-14 2.77D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.11D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 729 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.066 -20.609 179.299 15.479 4.824 180.865 420.690 -37.336 259.578 11.912 14.258 295.052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89618.700S Fri Dec 10 13:47:44 2021 -7.61135167e-01 1.64898265e-01 -8.95565113e-01 3.11065689e+02 -2.06087490e+01 1.79298928e+02 1.54794569e+01 4.82449508e+00 1.80864647e+02 -3.2403 -1.6347 0.0016 0.0017 0.0018 2.3746 15.1625 29.3714 39.4990 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 15.1557 29.3675 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-0.000002722 0.000004408 0.000000834 0.000000964 0.000002448 -0.000002116 -0.000000276 0.000004635 0.000009426 0.000001454 0.000003371 0.000002803 -0.000000268 -0.000001082 0.000003869 0.000001903 0.000005736 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/CONF63/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF63 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 2142.3531451884 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 -0.0411359964 0.000000 5.174742 0.000000 6.075855 2.169964 0.000000 6.106594 2.172961 2.175066 0.000000 7.775146 6.075876 5.607781 4.068587 0.000000 8.129323 5.909507 4.449941 4.061130 2.899716 0.000000 5.949093 4.207847 2.929888 2.922598 3.564503 2.285481 0.000000 10.345880 7.884332 6.308483 5.943242 4.123641 2.229944 4.489526 0.000000 6.784008 5.034585 3.896072 3.310107 2.466602 1.402750 1.271959 3.586815 0.000000 6.724889 5.586663 4.974264 3.811214 1.407300 2.497578 2.500007 4.259660 1.530673 0.000000 7.776733 5.287418 5.093351 3.229330 1.434474 3.432881 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5.305797 2.136971 1.095838 2.646617 2.514172 4.035440 3.302663 2.779603 4.081851 4.601110 5.076224 4.043324 4.007663 3.676589 4.231458 5.573290 0.000000 7.077809 6.552681 5.850414 4.867717 2.012409 2.875539 3.110643 4.337071 2.151387 1.093947 3.293926 3.528232 4.403068 4.682167 3.524145 5.566230 4.218607 5.753969 3.068485 5.362415 4.636373 5.540039 4.890824 1.770991 0.000000 7.793461 4.711575 4.248306 2.549572 2.083958 2.917602 3.321430 4.262901 2.662463 2.657184 1.097710 3.995625 2.162820 4.237039 5.063247 5.404826 3.737708 2.774226 3.377630 3.778166 6.077973 6.213427 4.428772 3.001181 3.658349 0.000000 6.984015 4.744382 4.970967 2.933954 2.076900 4.151406 3.943566 5.679047 3.386632 2.637827 1.099518 4.058523 2.171337 4.150195 4.846118 4.965302 5.208727 2.786996 4.580358 4.045138 5.566459 5.608693 5.997014 2.423093 3.587556 1.771471 0.000000 9.907142 7.093629 6.690986 4.977253 2.607792 4.216264 5.472004 4.415165 4.444015 3.938821 2.134029 6.239781 1.094392 6.645033 7.074439 7.733178 5.103649 2.169775 3.755864 6.255849 8.108909 8.394865 5.171868 4.536385 4.522914 2.491650 3.060709 0.000000 9.299678 7.122324 7.176259 5.189445 2.608203 5.149097 5.877944 5.789358 4.918442 3.935372 2.137192 6.291019 1.094473 6.600488 6.933898 7.445200 6.260979 2.171705 4.864214 6.427491 7.747872 7.972301 6.561066 4.189341 4.475996 3.056494 2.504148 1.758781 0.000000 4.874725 5.755403 5.028205 5.004739 4.615773 4.167089 2.654749 6.127745 3.047694 3.211440 5.362750 2.144691 6.807683 3.391648 1.083524 3.865838 4.921392 7.831342 5.105271 4.664219 2.146593 3.384649 6.027647 2.920425 3.076994 5.339492 5.230306 7.112724 7.044010 0.000000 2.859690 2.336151 3.658200 3.697013 6.588353 6.715091 4.580862 8.906533 5.511905 5.772678 6.161513 3.413879 7.483382 2.149232 3.863332 1.080847 7.106210 7.585909 7.963486 2.704808 3.394482 2.146862 8.440087 4.930715 6.509698 5.899199 5.412505 8.233693 7.904234 4.946674 0.000000 8.242938 5.445451 3.450090 4.120100 4.832439 2.156259 2.568413 3.324689 2.769322 4.267664 4.955997 3.846708 6.034559 4.510275 4.836454 5.849110 1.075044 6.672196 3.249862 4.215382 6.101583 6.522731 2.240293 4.840694 4.753965 4.091798 5.498337 5.824402 6.886374 4.823570 6.529022 0.000000 9.609072 5.809611 5.843285 4.028002 4.102891 5.237282 5.811867 5.886183 5.241994 5.095854 2.791996 6.370777 2.181552 6.237432 7.495133 7.231179 5.766881 1.094086 5.346719 5.375568 8.345201 8.218211 6.113306 5.321496 6.022898 2.592326 3.149371 2.530649 3.086130 7.874525 7.415340 6.108245 0.000000 10.579965 7.284493 7.481338 5.524321 4.563430 6.329492 7.085641 6.717594 6.327384 5.809454 3.475018 7.583635 2.175230 7.548164 8.537806 8.435091 7.054770 1.092313 6.138317 6.876971 9.336706 9.280372 7.243836 6.038324 6.573347 3.775109 3.788983 2.512595 2.514393 8.829914 8.641567 7.554032 1.765737 0.000000 8.978318 5.842896 6.394770 4.287358 4.105185 6.018696 6.198183 6.982966 5.653035 5.095037 2.795377 6.421809 2.182527 6.189470 7.363062 6.920423 6.818089 1.094339 6.181516 5.574227 7.993959 7.784101 7.332676 5.029004 5.989894 3.141699 2.609241 3.085513 2.534651 7.813766 7.044922 7.133189 1.767123 1.765869 0.000000 9.347856 7.534618 6.411593 5.485946 2.371998 2.164780 4.081416 2.123957 2.843866 2.712879 3.385128 5.149823 3.875132 6.179150 5.626146 7.371779 3.256189 5.235501 1.076292 6.294729 6.915077 7.683727 3.197115 3.800945 2.621538 3.442366 4.310902 3.339461 4.228043 5.203384 8.207146 4.229179 5.316692 5.823219 5.920423 0.000000 2.867179 6.013611 6.023865 6.026696 6.368526 6.477998 4.583182 8.543889 5.199926 5.084820 6.874377 3.413492 8.309242 3.872321 2.151213 3.395340 7.199923 9.138258 7.467024 5.379483 1.082535 2.148738 8.399138 4.333829 5.059688 6.969351 6.371201 8.856832 8.410202 2.479484 4.285910 6.928057 9.265524 10.158943 8.838592 7.473247 0.000000 10.885047 7.940227 6.027472 6.322706 5.812543 3.250209 4.984955 2.154812 4.575845 5.724030 6.084001 6.369352 6.637939 7.149637 7.212952 8.517755 2.194226 7.346284 3.166517 6.759286 8.567971 9.140279 1.078570 6.627728 5.958020 5.330866 6.969569 5.981077 7.473385 6.936573 9.206118 2.763529 6.774647 7.937296 8.129419 4.179040 9.290264 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387734 0.1381861 0.1302015 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= 1.61D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.71D-07 NBFU= 602 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= 615 614 614 614 615 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19236285627 -1580.19236286 1 1.574902313929e+03 -8.000566803854e+03 2.703160117876e+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. PT667.900S Fri Dec 10 13:48:12 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1923629 RMSD=7.435e-09 Dipole=-0.7181834,0.9352268,-0.1345927 Quadrupole=-11.5538503,5.095381,6.4584693,0.079449,7.6218552,-0.9276717 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3259427471 1.2800898533 -0.2911704005 0 -1.9499679048 -1.6286102447 2.3394597832 0 -0.7686940146 -2.58920085 0.7933026575 0 0.0024895795 -0.8313032841 1.8160354841 0 2.4056274752 1.9858670644 0.1302483438 0 2.5341364237 -0.5084214196 -1.3429659743 0 0.2648122715 -0.5921075751 -1.0849219231 0 4.6830447414 -0.8266165709 -1.8465463931 0 1.3140019422 0.1267818719 -1.0682005272 0 1.3740388538 1.6240734928 -0.7559934161 0 2.2499729714 1.4594211197 1.4555192177 0 -1.0202762868 -0.0946413173 -0.8675542068 0 3.4185282966 1.9369499262 2.2983999713 0 -1.7618708807 -0.4967330949 0.261258601 0 -1.6514324898 0.7191915266 -1.8186740105 0 -3.0757193932 -0.0688546548 0.4380139252 0 2.7054696641 -1.8818709263 -1.5253481386 0 3.3307155882 1.4185352689 3.7368235076 0 3.7839328414 0.068239248 -1.5557820979 0 -1.124771646 -1.3881147541 1.2962976022 0 -2.9642357742 1.1416570432 -1.6500439354 0 -3.6689313452 0.747529945 -0.5173485727 0 4.021422836 -2.0474504569 -1.8263025213 0 0.3928343361 1.9248583255 -0.3717694695 0 1.555637779 2.1739054272 -1.6841240623 0 2.2208845922 0.3625514646 1.4239238074 0 1.2931921191 1.8028481418 1.8745267913 0 4.3466759614 1.5978839297 1.8280059982 0 3.4361913558 3.0312123123 2.2861505967 0 -1.100785476 1.0054372696 -2.7068602339 0 -3.6313798967 -0.3719549531 1.3141429841 0 1.8794997636 -2.5615381226 -1.4179011777 0 3.3322344211 0.3248301603 3.7656398824 0 4.179288261 1.767979495 4.3292420961 0 2.4162528404 1.7631125454 4.2293710969 0 3.9480458943 1.1270624688 -1.4539781948 0 -3.4380129951 1.7711671937 -2.3924273788 0 4.5436081527 -2.9691562766 -2.029018721 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/CONF63/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF63 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 2142.3531451884 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 -0.0411359964 0.000000 5.174742 0.000000 6.075855 2.169964 0.000000 6.106594 2.172961 2.175066 0.000000 7.775146 6.075876 5.607781 4.068587 0.000000 8.129323 5.909507 4.449941 4.061130 2.899716 0.000000 5.949093 4.207847 2.929888 2.922598 3.564503 2.285481 0.000000 10.345880 7.884332 6.308483 5.943242 4.123641 2.229944 4.489526 0.000000 6.784008 5.034585 3.896072 3.310107 2.466602 1.402750 1.271959 3.586815 0.000000 6.724889 5.586663 4.974264 3.811214 1.407300 2.497578 2.500007 4.259660 1.530673 0.000000 7.776733 5.287418 5.093351 3.229330 1.434474 3.432881 3.821449 4.695684 3.003520 2.384357 0.000000 4.556410 3.674551 3.007419 2.964857 4.130489 3.609859 1.395053 5.832845 2.353326 2.949436 4.301896 0.000000 9.143474 6.444816 6.346983 4.423259 2.393584 4.474543 5.271520 5.139736 4.363455 3.688787 1.517894 5.818386 0.000000 4.020558 2.373910 2.376530 2.375339 4.852681 4.585777 2.434901 6.788859 3.408405 3.920019 4.620356 1.409205 6.075302 0.000000 4.018694 4.784493 4.306636 4.283761 4.675735 4.387746 2.435137 6.520422 3.115760 3.331903 5.146770 1.401895 6.643624 2.411802 0.000000 2.723025 2.704746 3.435221 3.457693 5.861891 5.902168 3.708407 8.123536 4.645063 4.908361 5.633289 2.435163 7.046953 1.393026 2.782490 0.000000 8.719219 6.055905 4.236304 4.424323 4.217855 1.396059 2.795402 2.264406 2.485931 3.828350 4.500809 4.184264 5.450954 5.006766 5.082732 6.368985 0.000000 9.548908 6.254865 6.444488 4.452897 3.766303 5.491080 6.057365 6.167943 5.368800 4.904715 2.524683 6.513150 1.531511 6.456179 7.494961 7.357777 6.242921 0.000000 9.276727 7.136514 5.771187 5.145643 2.901676 1.392774 3.611368 1.301427 2.518278 2.977897 3.654635 4.855987 4.298874 5.863171 5.480515 7.144848 2.228663 5.480910 0.000000 5.223907 1.351656 1.349964 1.360472 5.020671 4.596431 2.869630 6.627479 3.719325 4.419189 4.418451 2.523142 5.718552 1.507237 3.797520 2.506650 4.782910 5.803862 5.860947 0.000000 2.728252 4.961780 4.970880 4.970688 5.719927 5.748839 3.708376 7.898963 4.435294 4.455634 6.077291 2.433044 7.547342 2.789817 1.389376 2.416144 6.426728 8.289838 6.833659 4.297011 0.000000 1.755125 4.094170 4.611177 4.627821 6.233228 6.382563 4.194175 8.602337 5.051573 5.124142 6.279524 2.801298 7.718500 2.406512 2.400948 1.389641 6.968701 8.218472 7.555459 3.784579 1.391018 0.000000 10.040040 7.292908 5.486442 5.558549 4.765138 2.194139 4.096314 1.388736 3.554171 4.651268 5.119232 5.491028 5.766463 6.341066 6.311549 7.707879 1.360045 6.590789 2.146095 6.055466 7.681204 8.286545 0.000000 5.755574 5.046447 4.804505 3.540521 2.075351 3.383674 2.619178 5.305797 2.136971 1.095838 2.646617 2.514172 4.035440 3.302663 2.779603 4.081851 4.601110 5.076224 4.043324 4.007663 3.676589 4.231458 5.573290 0.000000 7.077809 6.552681 5.850414 4.867717 2.012409 2.875539 3.110643 4.337071 2.151387 1.093947 3.293926 3.528232 4.403068 4.682167 3.524145 5.566230 4.218607 5.753969 3.068485 5.362415 4.636373 5.540039 4.890824 1.770991 0.000000 7.793461 4.711575 4.248306 2.549572 2.083958 2.917602 3.321430 4.262901 2.662463 2.657184 1.097710 3.995625 2.162820 4.237039 5.063247 5.404826 3.737708 2.774226 3.377630 3.778166 6.077973 6.213427 4.428772 3.001181 3.658349 0.000000 6.984015 4.744382 4.970967 2.933954 2.076900 4.151406 3.943566 5.679047 3.386632 2.637827 1.099518 4.058523 2.171337 4.150195 4.846118 4.965302 5.208727 2.786996 4.580358 4.045138 5.566459 5.608693 5.997014 2.423093 3.587556 1.771471 0.000000 9.907142 7.093629 6.690986 4.977253 2.607792 4.216264 5.472004 4.415165 4.444015 3.938821 2.134029 6.239781 1.094392 6.645033 7.074439 7.733178 5.103649 2.169775 3.755864 6.255849 8.108909 8.394865 5.171868 4.536385 4.522914 2.491650 3.060709 0.000000 9.299678 7.122324 7.176259 5.189445 2.608203 5.149097 5.877944 5.789358 4.918442 3.935372 2.137192 6.291019 1.094473 6.600488 6.933898 7.445200 6.260979 2.171705 4.864214 6.427491 7.747872 7.972301 6.561066 4.189341 4.475996 3.056494 2.504148 1.758781 0.000000 4.874725 5.755403 5.028205 5.004739 4.615773 4.167089 2.654749 6.127745 3.047694 3.211440 5.362750 2.144691 6.807683 3.391648 1.083524 3.865838 4.921392 7.831342 5.105271 4.664219 2.146593 3.384649 6.027647 2.920425 3.076994 5.339492 5.230306 7.112724 7.044010 0.000000 2.859690 2.336151 3.658200 3.697013 6.588353 6.715091 4.580862 8.906533 5.511905 5.772678 6.161513 3.413879 7.483382 2.149232 3.863332 1.080847 7.106210 7.585909 7.963486 2.704808 3.394482 2.146862 8.440087 4.930715 6.509698 5.899199 5.412505 8.233693 7.904234 4.946674 0.000000 8.242938 5.445451 3.450090 4.120100 4.832439 2.156259 2.568413 3.324689 2.769322 4.267664 4.955997 3.846708 6.034559 4.510275 4.836454 5.849110 1.075044 6.672196 3.249862 4.215382 6.101583 6.522731 2.240293 4.840694 4.753965 4.091798 5.498337 5.824402 6.886374 4.823570 6.529022 0.000000 9.609072 5.809611 5.843285 4.028002 4.102891 5.237282 5.811867 5.886183 5.241994 5.095854 2.791996 6.370777 2.181552 6.237432 7.495133 7.231179 5.766881 1.094086 5.346719 5.375568 8.345201 8.218211 6.113306 5.321496 6.022898 2.592326 3.149371 2.530649 3.086130 7.874525 7.415340 6.108245 0.000000 10.579965 7.284493 7.481338 5.524321 4.563430 6.329492 7.085641 6.717594 6.327384 5.809454 3.475018 7.583635 2.175230 7.548164 8.537806 8.435091 7.054770 1.092313 6.138317 6.876971 9.336706 9.280372 7.243836 6.038324 6.573347 3.775109 3.788983 2.512595 2.514393 8.829914 8.641567 7.554032 1.765737 0.000000 8.978318 5.842896 6.394770 4.287358 4.105185 6.018696 6.198183 6.982966 5.653035 5.095037 2.795377 6.421809 2.182527 6.189470 7.363062 6.920423 6.818089 1.094339 6.181516 5.574227 7.993959 7.784101 7.332676 5.029004 5.989894 3.141699 2.609241 3.085513 2.534651 7.813766 7.044922 7.133189 1.767123 1.765869 0.000000 9.347856 7.534618 6.411593 5.485946 2.371998 2.164780 4.081416 2.123957 2.843866 2.712879 3.385128 5.149823 3.875132 6.179150 5.626146 7.371779 3.256189 5.235501 1.076292 6.294729 6.915077 7.683727 3.197115 3.800945 2.621538 3.442366 4.310902 3.339461 4.228043 5.203384 8.207146 4.229179 5.316692 5.823219 5.920423 0.000000 2.867179 6.013611 6.023865 6.026696 6.368526 6.477998 4.583182 8.543889 5.199926 5.084820 6.874377 3.413492 8.309242 3.872321 2.151213 3.395340 7.199923 9.138258 7.467024 5.379483 1.082535 2.148738 8.399138 4.333829 5.059688 6.969351 6.371201 8.856832 8.410202 2.479484 4.285910 6.928057 9.265524 10.158943 8.838592 7.473247 0.000000 10.885047 7.940227 6.027472 6.322706 5.812543 3.250209 4.984955 2.154812 4.575845 5.724030 6.084001 6.369352 6.637939 7.149637 7.212952 8.517755 2.194226 7.346284 3.166517 6.759286 8.567971 9.140279 1.078570 6.627728 5.958020 5.330866 6.969569 5.981077 7.473385 6.936573 9.206118 2.763529 6.774647 7.937296 8.129419 4.179040 9.290264 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387734 0.1381861 0.1302015 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= 1.61D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.71D-07 NBFU= 602 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= 615 614 614 614 615 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19236285627 -1580.19236286 1 1.574902313929e+03 -8.000566803854e+03 2.703160117876e+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 3.9395 314.72 0.1224 0.000 88 90 -0.38273 89 90 0.55592 -1580.04758857 2 Singlet-A 4.1551 298.39 0.0136 0.000 88 90 0.56470 89 90 0.40578 3 Singlet-A 4.5373 273.26 0.0186 0.000 84 90 -0.14892 84 92 0.13840 88 91 -0.39495 89 91 0.52389 4 Singlet-A 4.7911 258.78 0.0064 0.000 88 91 0.54326 89 91 0.43491 5 Singlet-A 4.8900 253.55 0.0343 0.000 86 90 -0.30728 86 91 -0.10450 87 90 0.58607 87 91 0.13806 87 92 0.10086 6 Singlet-A 5.0480 245.61 0.3128 0.000 85 90 0.12479 86 90 0.47358 87 90 0.21188 89 92 0.42345 7 Singlet-A 5.1552 240.50 0.0243 0.000 84 90 0.12146 85 90 -0.27884 86 90 -0.24526 87 90 -0.13472 88 92 0.29247 89 92 0.48341 8 Singlet-A 5.1790 239.40 0.1395 0.000 84 90 -0.21455 85 90 0.25313 88 92 0.58810 9 Singlet-A 5.3415 232.11 0.0223 0.000 85 90 0.52298 86 90 -0.24308 87 90 -0.21323 87 91 0.15555 88 92 -0.10926 89 92 0.18545 10 Singlet-A 5.5795 222.22 0.0181 0.000 84 90 0.45320 84 91 0.11462 85 91 0.20036 86 90 0.10300 86 91 0.18967 87 91 0.36521 89 92 -0.11129 PT34503.400S Fri Dec 10 14:12:11 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1923629 RMSD=7.597e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3259427471 1.2800898533 -0.2911704005 0 -1.9499679048 -1.6286102447 2.3394597832 0 -0.7686940146 -2.58920085 0.7933026575 0 0.0024895795 -0.8313032841 1.8160354841 0 2.4056274752 1.9858670644 0.1302483438 0 2.5341364237 -0.5084214196 -1.3429659743 0 0.2648122715 -0.5921075751 -1.0849219231 0 4.6830447414 -0.8266165709 -1.8465463931 0 1.3140019422 0.1267818719 -1.0682005272 0 1.3740388538 1.6240734928 -0.7559934161 0 2.2499729714 1.4594211197 1.4555192177 0 -1.0202762868 -0.0946413173 -0.8675542068 0 3.4185282966 1.9369499262 2.2983999713 0 -1.7618708807 -0.4967330949 0.261258601 0 -1.6514324898 0.7191915266 -1.8186740105 0 -3.0757193932 -0.0688546548 0.4380139252 0 2.7054696641 -1.8818709263 -1.5253481386 0 3.3307155882 1.4185352689 3.7368235076 0 3.7839328414 0.068239248 -1.5557820979 0 -1.124771646 -1.3881147541 1.2962976022 0 -2.9642357742 1.1416570432 -1.6500439354 0 -3.6689313452 0.747529945 -0.5173485727 0 4.021422836 -2.0474504569 -1.8263025213 0 0.3928343361 1.9248583255 -0.3717694695 0 1.555637779 2.1739054272 -1.6841240623 0 2.2208845922 0.3625514646 1.4239238074 0 1.2931921191 1.8028481418 1.8745267913 0 4.3466759614 1.5978839297 1.8280059982 0 3.4361913558 3.0312123123 2.2861505967 0 -1.100785476 1.0054372696 -2.7068602339 0 -3.6313798967 -0.3719549531 1.3141429841 0 1.8794997636 -2.5615381226 -1.4179011777 0 3.3322344211 0.3248301603 3.7656398824 0 4.179288261 1.767979495 4.3292420961 0 2.4162528404 1.7631125454 4.2293710969 0 3.9480458943 1.1270624688 -1.4539781948 0 -3.4380129951 1.7711671937 -2.3924273788 0 4.5436081527 -2.9691562766 -2.029018721 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/CONF63/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF63 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 2142.3531451884 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 -0.0411359964 0.000000 5.174742 0.000000 6.075855 2.169964 0.000000 6.106594 2.172961 2.175066 0.000000 7.775146 6.075876 5.607781 4.068587 0.000000 8.129323 5.909507 4.449941 4.061130 2.899716 0.000000 5.949093 4.207847 2.929888 2.922598 3.564503 2.285481 0.000000 10.345880 7.884332 6.308483 5.943242 4.123641 2.229944 4.489526 0.000000 6.784008 5.034585 3.896072 3.310107 2.466602 1.402750 1.271959 3.586815 0.000000 6.724889 5.586663 4.974264 3.811214 1.407300 2.497578 2.500007 4.259660 1.530673 0.000000 7.776733 5.287418 5.093351 3.229330 1.434474 3.432881 3.821449 4.695684 3.003520 2.384357 0.000000 4.556410 3.674551 3.007419 2.964857 4.130489 3.609859 1.395053 5.832845 2.353326 2.949436 4.301896 0.000000 9.143474 6.444816 6.346983 4.423259 2.393584 4.474543 5.271520 5.139736 4.363455 3.688787 1.517894 5.818386 0.000000 4.020558 2.373910 2.376530 2.375339 4.852681 4.585777 2.434901 6.788859 3.408405 3.920019 4.620356 1.409205 6.075302 0.000000 4.018694 4.784493 4.306636 4.283761 4.675735 4.387746 2.435137 6.520422 3.115760 3.331903 5.146770 1.401895 6.643624 2.411802 0.000000 2.723025 2.704746 3.435221 3.457693 5.861891 5.902168 3.708407 8.123536 4.645063 4.908361 5.633289 2.435163 7.046953 1.393026 2.782490 0.000000 8.719219 6.055905 4.236304 4.424323 4.217855 1.396059 2.795402 2.264406 2.485931 3.828350 4.500809 4.184264 5.450954 5.006766 5.082732 6.368985 0.000000 9.548908 6.254865 6.444488 4.452897 3.766303 5.491080 6.057365 6.167943 5.368800 4.904715 2.524683 6.513150 1.531511 6.456179 7.494961 7.357777 6.242921 0.000000 9.276727 7.136514 5.771187 5.145643 2.901676 1.392774 3.611368 1.301427 2.518278 2.977897 3.654635 4.855987 4.298874 5.863171 5.480515 7.144848 2.228663 5.480910 0.000000 5.223907 1.351656 1.349964 1.360472 5.020671 4.596431 2.869630 6.627479 3.719325 4.419189 4.418451 2.523142 5.718552 1.507237 3.797520 2.506650 4.782910 5.803862 5.860947 0.000000 2.728252 4.961780 4.970880 4.970688 5.719927 5.748839 3.708376 7.898963 4.435294 4.455634 6.077291 2.433044 7.547342 2.789817 1.389376 2.416144 6.426728 8.289838 6.833659 4.297011 0.000000 1.755125 4.094170 4.611177 4.627821 6.233228 6.382563 4.194175 8.602337 5.051573 5.124142 6.279524 2.801298 7.718500 2.406512 2.400948 1.389641 6.968701 8.218472 7.555459 3.784579 1.391018 0.000000 10.040040 7.292908 5.486442 5.558549 4.765138 2.194139 4.096314 1.388736 3.554171 4.651268 5.119232 5.491028 5.766463 6.341066 6.311549 7.707879 1.360045 6.590789 2.146095 6.055466 7.681204 8.286545 0.000000 5.755574 5.046447 4.804505 3.540521 2.075351 3.383674 2.619178 5.305797 2.136971 1.095838 2.646617 2.514172 4.035440 3.302663 2.779603 4.081851 4.601110 5.076224 4.043324 4.007663 3.676589 4.231458 5.573290 0.000000 7.077809 6.552681 5.850414 4.867717 2.012409 2.875539 3.110643 4.337071 2.151387 1.093947 3.293926 3.528232 4.403068 4.682167 3.524145 5.566230 4.218607 5.753969 3.068485 5.362415 4.636373 5.540039 4.890824 1.770991 0.000000 7.793461 4.711575 4.248306 2.549572 2.083958 2.917602 3.321430 4.262901 2.662463 2.657184 1.097710 3.995625 2.162820 4.237039 5.063247 5.404826 3.737708 2.774226 3.377630 3.778166 6.077973 6.213427 4.428772 3.001181 3.658349 0.000000 6.984015 4.744382 4.970967 2.933954 2.076900 4.151406 3.943566 5.679047 3.386632 2.637827 1.099518 4.058523 2.171337 4.150195 4.846118 4.965302 5.208727 2.786996 4.580358 4.045138 5.566459 5.608693 5.997014 2.423093 3.587556 1.771471 0.000000 9.907142 7.093629 6.690986 4.977253 2.607792 4.216264 5.472004 4.415165 4.444015 3.938821 2.134029 6.239781 1.094392 6.645033 7.074439 7.733178 5.103649 2.169775 3.755864 6.255849 8.108909 8.394865 5.171868 4.536385 4.522914 2.491650 3.060709 0.000000 9.299678 7.122324 7.176259 5.189445 2.608203 5.149097 5.877944 5.789358 4.918442 3.935372 2.137192 6.291019 1.094473 6.600488 6.933898 7.445200 6.260979 2.171705 4.864214 6.427491 7.747872 7.972301 6.561066 4.189341 4.475996 3.056494 2.504148 1.758781 0.000000 4.874725 5.755403 5.028205 5.004739 4.615773 4.167089 2.654749 6.127745 3.047694 3.211440 5.362750 2.144691 6.807683 3.391648 1.083524 3.865838 4.921392 7.831342 5.105271 4.664219 2.146593 3.384649 6.027647 2.920425 3.076994 5.339492 5.230306 7.112724 7.044010 0.000000 2.859690 2.336151 3.658200 3.697013 6.588353 6.715091 4.580862 8.906533 5.511905 5.772678 6.161513 3.413879 7.483382 2.149232 3.863332 1.080847 7.106210 7.585909 7.963486 2.704808 3.394482 2.146862 8.440087 4.930715 6.509698 5.899199 5.412505 8.233693 7.904234 4.946674 0.000000 8.242938 5.445451 3.450090 4.120100 4.832439 2.156259 2.568413 3.324689 2.769322 4.267664 4.955997 3.846708 6.034559 4.510275 4.836454 5.849110 1.075044 6.672196 3.249862 4.215382 6.101583 6.522731 2.240293 4.840694 4.753965 4.091798 5.498337 5.824402 6.886374 4.823570 6.529022 0.000000 9.609072 5.809611 5.843285 4.028002 4.102891 5.237282 5.811867 5.886183 5.241994 5.095854 2.791996 6.370777 2.181552 6.237432 7.495133 7.231179 5.766881 1.094086 5.346719 5.375568 8.345201 8.218211 6.113306 5.321496 6.022898 2.592326 3.149371 2.530649 3.086130 7.874525 7.415340 6.108245 0.000000 10.579965 7.284493 7.481338 5.524321 4.563430 6.329492 7.085641 6.717594 6.327384 5.809454 3.475018 7.583635 2.175230 7.548164 8.537806 8.435091 7.054770 1.092313 6.138317 6.876971 9.336706 9.280372 7.243836 6.038324 6.573347 3.775109 3.788983 2.512595 2.514393 8.829914 8.641567 7.554032 1.765737 0.000000 8.978318 5.842896 6.394770 4.287358 4.105185 6.018696 6.198183 6.982966 5.653035 5.095037 2.795377 6.421809 2.182527 6.189470 7.363062 6.920423 6.818089 1.094339 6.181516 5.574227 7.993959 7.784101 7.332676 5.029004 5.989894 3.141699 2.609241 3.085513 2.534651 7.813766 7.044922 7.133189 1.767123 1.765869 0.000000 9.347856 7.534618 6.411593 5.485946 2.371998 2.164780 4.081416 2.123957 2.843866 2.712879 3.385128 5.149823 3.875132 6.179150 5.626146 7.371779 3.256189 5.235501 1.076292 6.294729 6.915077 7.683727 3.197115 3.800945 2.621538 3.442366 4.310902 3.339461 4.228043 5.203384 8.207146 4.229179 5.316692 5.823219 5.920423 0.000000 2.867179 6.013611 6.023865 6.026696 6.368526 6.477998 4.583182 8.543889 5.199926 5.084820 6.874377 3.413492 8.309242 3.872321 2.151213 3.395340 7.199923 9.138258 7.467024 5.379483 1.082535 2.148738 8.399138 4.333829 5.059688 6.969351 6.371201 8.856832 8.410202 2.479484 4.285910 6.928057 9.265524 10.158943 8.838592 7.473247 0.000000 10.885047 7.940227 6.027472 6.322706 5.812543 3.250209 4.984955 2.154812 4.575845 5.724030 6.084001 6.369352 6.637939 7.149637 7.212952 8.517755 2.194226 7.346284 3.166517 6.759286 8.567971 9.140279 1.078570 6.627728 5.958020 5.330866 6.969569 5.981077 7.473385 6.936573 9.206118 2.763529 6.774647 7.937296 8.129419 4.179040 9.290264 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387734 0.1381861 0.1302015 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= 1.12D-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= 1149 1146 1146 1149 1149 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19652493228 -1580.27398036742 -0.077455435139 -1580.27378269339 0.000197674027 -1580.27464341606 -0.000860722675 -1580.27467876164 -0.000035345572 -1580.27468630000 -0.000007538368 -1580.27468798235 -0.000001682350 -1580.27468803857 -0.000000056221 -1580.27468806362 -0.000000025047 -1580.27468806474 -0.000000001121 -1580.27468806477 -0.000000000029 -1580.27468806475 0.000000000019 -1580.27468806457 0.000000000185 -1580.27468806 13 1.574513994491e+03 -8.000768470291e+03 2.703667778543e+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. PT39353.500S Fri Dec 10 14:40:58 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2746881 RMSD=2.547e-09 Dipole=-0.6353601,0.9131528,-0.1142057 Quadrupole=-11.4511908,5.1351524,6.3160384,0.4340781,7.4264694,-0.8647153 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3259427471 1.2800898533 -0.2911704005 0 -1.9499679048 -1.6286102447 2.3394597832 0 -0.7686940146 -2.58920085 0.7933026575 0 0.0024895795 -0.8313032841 1.8160354841 0 2.4056274752 1.9858670644 0.1302483438 0 2.5341364237 -0.5084214196 -1.3429659743 0 0.2648122715 -0.5921075751 -1.0849219231 0 4.6830447414 -0.8266165709 -1.8465463931 0 1.3140019422 0.1267818719 -1.0682005272 0 1.3740388538 1.6240734928 -0.7559934161 0 2.2499729714 1.4594211197 1.4555192177 0 -1.0202762868 -0.0946413173 -0.8675542068 0 3.4185282966 1.9369499262 2.2983999713 0 -1.7618708807 -0.4967330949 0.261258601 0 -1.6514324898 0.7191915266 -1.8186740105 0 -3.0757193932 -0.0688546548 0.4380139252 0 2.7054696641 -1.8818709263 -1.5253481386 0 3.3307155882 1.4185352689 3.7368235076 0 3.7839328414 0.068239248 -1.5557820979 0 -1.124771646 -1.3881147541 1.2962976022 0 -2.9642357742 1.1416570432 -1.6500439354 0 -3.6689313452 0.747529945 -0.5173485727 0 4.021422836 -2.0474504569 -1.8263025213 0 0.3928343361 1.9248583255 -0.3717694695 0 1.555637779 2.1739054272 -1.6841240623 0 2.2208845922 0.3625514646 1.4239238074 0 1.2931921191 1.8028481418 1.8745267913 0 4.3466759614 1.5978839297 1.8280059982 0 3.4361913558 3.0312123123 2.2861505967 0 -1.100785476 1.0054372696 -2.7068602339 0 -3.6313798967 -0.3719549531 1.3141429841 0 1.8794997636 -2.5615381226 -1.4179011777 0 3.3322344211 0.3248301603 3.7656398824 0 4.179288261 1.767979495 4.3292420961 0 2.4162528404 1.7631125454 4.2293710969 0 3.9480458943 1.1270624688 -1.4539781948 0 -3.4380129951 1.7711671937 -2.3924273788 0 4.5436081527 -2.9691562766 -2.029018721