Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization triflumizole_E CONF8 water EM64L-G16RevC.01 13-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 scrf=(smd,Solvent=Water) 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-2950931/Gau-8088.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950931/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF8/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF8 water 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 1.7298 1.3344 1.3436 1.337 1.3988 1.4194 1.3949 1.3829 1.3696 1.2658 1.3904 1.2957 1.3766 1.5137 1.0944 1.0938 1.5198 1.0978 1.0924 1.3999 1.3926 1.5219 1.0935 1.0927 1.388 1.4973 1.3827 1.0821 1.3833 1.0808 1.3533 1.0745 1.0917 1.0894 1.0913 1.0769 1.3846 1.0811 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 115.9633 128.3471 125.2259 106.4268 122.5443 105.6419 117.1375 116.5951 126.1988 114.6088 111.383 107.2363 108.8298 107.7192 106.6958 114.3774 110.2564 105.6236 110.5073 108.9777 106.7003 121.161 119.9914 118.677 110.4694 111.3319 109.2695 109.0242 109.9384 106.734 120.4546 119.5045 120.0385 121.0819 119.4503 119.463 119.5787 120.8435 119.5777 105.4047 123.7908 130.7982 111.5733 111.1456 111.247 107.4839 107.5919 107.6001 111.8243 122.2262 125.9486 106.6502 106.8648 112.3369 106.7007 111.6791 112.2291 119.3525 119.824 120.8234 119.389 119.7581 120.8528 110.6992 121.8318 127.4686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -78.4885 45.6078 162.0001 87.7187 -37.5353 -152.4499 169.4099 -7.7662 -10.3923 172.4317 -179.4153 -0.2465 0.4162 179.585 179.72 -0.5996 -0.1182 179.5622 176.8307 -6.2988 100.7408 -84.0695 -0.2277 -179.8937 0.5065 -179.6972 -50.6159 -176.0587 68.6254 132.4986 7.0558 -108.26 171.873 -66.8415 50.8026 -63.0052 58.2803 175.9244 53.9357 175.2211 -67.1348 175.7557 -4.8047 0.5043 179.9439 -175.9163 3.2811 -0.6078 178.5895 59.3776 179.3329 -60.7839 -63.2669 56.6884 176.5716 -179.9504 -59.9952 59.8881 -0.2114 179.6797 -179.648 0.2431 -178.3864 -58.6054 61.1657 1.0556 120.8366 -119.3923 0.4129 -179.708 -178.7844 1.0948 -179.8594 0.0085 0.2481 -179.884 -0.5734 179.6446 -179.6609 0.5571 179.7607 -0.1067 -0.1172 -179.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2167.4453340042 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= 1.23D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.34D-07 NBFU= 602 Berny optimization. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00369 0.00468 0.00624 0.00816 0.01235 0.01648 0.01703 0.01927 0.02103 0.02156 0.02221 0.02265 0.02268 0.02277 0.02299 0.02302 0.02308 0.02403 0.02513 0.02528 0.02665 0.03725 0.04106 0.04715 0.04985 0.05156 0.05562 0.05596 0.05627 0.06230 0.07038 0.07460 0.08208 0.10526 0.11353 0.11865 0.12008 0.12028 0.14207 0.15089 0.15746 0.15968 0.15989 0.16001 0.16010 0.16012 0.16042 0.16064 0.16281 0.20666 0.21912 0.22388 0.22552 0.23236 0.23396 0.24088 0.24557 0.24640 0.24828 0.24919 0.25004 0.25024 0.25426 0.25687 0.26827 0.28755 0.29119 0.30142 0.30647 0.31106 0.31496 0.33471 0.33863 0.34249 0.34432 0.34523 0.34533 0.34619 0.34690 0.34741 0.35041 0.35682 0.35871 0.35912 0.36287 0.36398 0.36896 0.37904 0.42783 0.43395 0.43591 0.44268 0.46142 0.46703 0.47217 0.47755 0.47831 0.48338 0.49538 0.50710 0.52807 0.54686 0.56376 0.57670 0.58993 0.66446 0.84961 -5.08017543e-09 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 3.33271 2.55272 2.57388 2.56783 2.68038 2.73236 2.66320 2.63335 2.60480 2.40530 2.65582 2.47390 2.62936 2.87209 2.06418 2.06520 2.88123 2.07147 2.06513 2.65655 2.64485 2.89176 2.06495 2.06866 2.63606 2.83862 2.62432 2.04583 2.62149 2.04277 2.57023 2.03194 2.06881 2.06543 2.06856 2.03501 2.62891 2.04563 2.03749 2.00745 2.22739 2.19348 1.85909 2.12183 1.84294 2.05157 2.02007 2.21146 1.98780 1.93840 1.86608 1.89935 1.88413 1.88447 1.97944 1.90701 1.83469 1.93502 1.91724 1.88582 2.12332 2.08590 2.07103 1.93497 1.92526 1.89791 1.90750 1.92837 1.86875 2.10701 2.09024 2.08567 2.11121 2.07657 2.09538 2.07923 2.10032 2.10362 1.84321 2.13890 2.30086 1.93717 1.93662 1.94111 1.88183 1.88192 1.88277 1.94949 2.12635 2.20711 1.85598 1.85678 1.96911 1.85012 1.95794 1.96514 2.08119 2.09697 2.10502 2.08088 2.08565 2.11665 1.92984 2.12383 2.22951 -1.30208 0.84963 2.90151 1.56167 -0.60659 -2.62678 2.83481 -0.29358 -0.40484 2.74995 3.07704 -0.08454 0.01850 3.14009 -3.07311 0.04689 -0.01249 3.10751 3.01538 -0.14104 1.75515 -1.46984 0.00111 -3.11767 0.01123 -3.13217 -0.92850 -3.10130 1.14080 2.22769 0.05489 -1.98619 3.08999 -1.07781 0.96662 -1.04022 1.07516 3.11960 1.04286 -3.12494 -1.08051 3.06677 -0.09987 0.00788 3.12442 -3.06931 0.07961 -0.00860 3.14031 1.06282 -3.12828 -1.03238 -1.06300 1.02909 3.12499 -3.11496 -1.02287 1.07303 -0.00565 3.13115 -3.12226 0.01455 -3.08237 -0.98660 1.09876 0.03448 2.13025 -2.06758 0.00706 -3.13248 3.14126 0.00171 -3.13973 0.00405 0.00666 -3.13275 -0.01860 3.12493 -3.13758 0.00596 3.13905 -0.00474 -0.00461 3.13479 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00010 -0.00009 -0.00009 -0.00007 0.00011 -0.00026 -0.00008 -0.00018 -0.00014 -0.00001 0.00003 0.00004 0.00020 -0.00012 0.00004 0.00012 -0.00009 0.00025 0.00022 0.00020 0.00004 -0.00021 -0.00008 0.00001 -0.00001 0.00001 0.00021 0.00020 0.00022 0.00008 0.00011 0.00009 0.00007 0.00010 0.00008 0.00008 0.00011 0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00002 0.00025 0.00027 0.00025 0.00023 0.00025 0.00023 0.00025 0.00027 0.00025 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00010 0.00007 0.00007 0.00009 0.00007 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00014 -0.00001 0.00009 -0.00005 -0.00000 0.00000 -0.00000 0.00000 3.33271 2.55271 2.57386 2.56784 2.68037 2.73235 2.66318 2.63333 2.60482 2.40531 2.65581 2.47390 2.62937 2.87209 2.06418 2.06520 2.88122 2.07147 2.06513 2.65654 2.64485 2.89176 2.06496 2.06866 2.63606 2.83864 2.62431 2.04583 2.62148 2.04277 2.57023 2.03194 2.06881 2.06543 2.06857 2.03501 2.62892 2.04563 2.03749 2.00746 2.22737 2.19348 1.85909 2.12188 1.84294 2.05156 2.02008 2.21146 1.98783 1.93840 1.86608 1.89934 1.88412 1.88447 1.97941 1.90701 1.83471 1.93504 1.91725 1.88582 2.12329 2.08595 2.07101 1.93498 1.92526 1.89791 1.90751 1.92836 1.86873 2.10703 2.09023 2.08565 2.11122 2.07657 2.09537 2.07923 2.10032 2.10362 1.84321 2.13889 2.30087 1.93718 1.93660 1.94110 1.88184 1.88192 1.88277 1.94949 2.12634 2.20713 1.85600 1.85679 1.96911 1.85011 1.95793 1.96512 2.08120 2.09697 2.10501 2.08089 2.08565 2.11664 1.92984 2.12384 2.22951 -1.30211 0.84961 2.90149 1.56157 -0.60668 -2.62687 2.83474 -0.29347 -0.40511 2.74987 3.07687 -0.08468 0.01848 3.14012 -3.07307 0.04708 -0.01261 3.10755 3.01550 -0.14113 1.75539 -1.46962 0.00131 -3.11764 0.01102 -3.13224 -0.92849 -3.10131 1.14081 2.22790 0.05509 -1.98598 3.09007 -1.07770 0.96672 -1.04015 1.07526 3.11967 1.04294 -3.12483 -1.08042 3.06676 -0.09989 0.00789 3.12443 -3.06928 0.07962 -0.00861 3.14030 1.06307 -3.12801 -1.03213 -1.06277 1.02934 3.12522 -3.11471 -1.02261 1.07328 -0.00567 3.13114 -3.12227 0.01454 -3.08230 -0.98650 1.09883 0.03455 2.13034 -2.06751 0.00706 -3.13248 3.14126 0.00172 -3.13972 0.00405 0.00667 -3.13275 -0.01847 3.12493 -3.13749 0.00591 3.13904 -0.00473 -0.00461 3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000865 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.806332e-09 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 1.7636 1.3508 1.362 1.3588 1.4184 1.4459 1.4093 1.3935 1.3784 1.2728 1.4054 1.3091 1.3914 1.5198 1.0923 1.0929 1.5247 1.0962 1.0928 1.4058 1.3996 1.5303 1.0927 1.0947 1.3949 1.5021 1.3887 1.0826 1.3872 1.081 1.3601 1.0753 1.0948 1.093 1.0946 1.0769 1.3912 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.0184 127.6203 125.677 106.5179 121.5721 105.5927 117.5465 115.7413 126.7073 113.8928 111.0619 106.9186 108.825 107.9529 107.9724 113.4138 109.2636 105.1201 110.8687 109.8497 108.0498 121.6575 119.5133 118.661 110.8654 110.309 108.7424 109.2915 110.4877 107.0714 120.723 119.7618 119.4998 120.9637 118.9786 120.0564 119.1313 120.3396 120.5286 105.608 122.5498 131.8297 110.9916 110.9599 111.2173 107.8209 107.8261 107.875 111.6977 121.8309 126.4583 106.3397 106.3857 112.8215 106.0039 112.1815 112.5943 119.2436 120.1478 120.6085 119.2258 119.4989 121.2753 110.5717 121.6865 127.7416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -74.6038 48.6799 166.2445 89.4773 -34.755 -150.5033 162.4226 -16.821 -23.1957 157.5607 176.3016 -4.844 1.0597 179.9141 -176.0762 2.6865 -0.7154 178.0473 172.7688 -8.081 100.5624 -84.2155 0.0635 -178.6294 0.6437 -179.4599 -53.1993 -177.6916 65.363 127.6373 3.145 -113.8005 177.0436 -61.7539 55.3835 -59.6002 61.6024 178.7397 59.7516 -179.0459 -61.9085 175.7131 -5.7223 0.4515 179.0161 -175.8583 4.5611 -0.4928 179.9267 60.8949 -179.2371 -59.1509 -60.9055 58.9625 179.0488 -178.4743 -58.6063 61.4799 -0.324 179.4019 -178.8923 0.8335 -176.6068 -56.5282 62.9544 1.9755 122.0541 -118.4633 0.4047 -179.4778 179.9807 0.0982 -179.8933 0.2319 0.3814 -179.4934 -1.0659 179.0456 -179.77 0.3415 179.8541 -0.2715 -0.264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434043214 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.153609 0.000000 6.047019 2.147913 0.000000 6.039244 2.145539 2.150636 0.000000 7.523703 6.486479 4.618439 5.916421 0.000000 8.051693 5.770072 3.925129 4.328729 2.926157 0.000000 5.898264 4.182778 2.922606 2.895490 3.535970 2.271300 0.000000 9.920159 7.341012 5.657713 5.526485 4.845303 2.207739 4.037931 0.000000 6.709512 4.821988 3.076907 3.701729 2.451849 1.394934 1.265784 3.541233 0.000000 6.633300 5.095419 3.241809 4.575267 1.398840 2.475429 2.481269 4.658291 1.513710 0.000000 7.248308 7.177359 5.545373 6.599829 1.419379 3.712258 3.927076 5.486982 3.138007 2.389532 0.000000 4.510146 3.642960 2.942315 2.968355 4.027271 3.583737 1.390444 5.424792 2.330050 2.911146 4.189923 0.000000 7.718349 7.731676 6.163713 6.776485 2.470900 3.529890 3.897067 4.866220 3.285956 3.229598 1.519846 4.382958 0.000000 3.984722 2.353990 2.352343 2.354548 4.951797 4.515855 2.430503 6.323645 3.296368 3.665828 5.297135 1.399877 5.696742 0.000000 3.982294 4.755404 4.247724 4.269233 4.268325 4.381714 2.410076 6.174437 3.160117 3.499645 3.957734 1.392592 4.033990 2.402071 0.000000 2.693302 2.699557 3.430563 3.422551 5.879017 5.832973 3.695355 7.671655 4.547554 4.689839 6.035938 2.419930 6.517881 1.388046 2.771816 0.000000 9.190585 6.709000 4.682159 5.412172 2.953598 1.382925 3.585743 2.245759 2.500406 2.947484 3.955424 4.818869 3.909736 5.671868 5.578265 6.974648 0.000000 7.982500 8.842344 7.456420 7.967460 3.783174 4.999039 5.092031 6.154337 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7.089802 1.075257 5.838213 3.248323 5.621899 7.120255 7.635471 2.226377 3.790747 2.332530 4.708144 4.527283 4.197666 3.972596 5.722131 7.778213 0.000000 6.659850 8.208594 7.129193 7.545708 4.145388 5.293827 4.777857 6.438557 4.705036 4.683302 2.781448 4.640103 2.177260 5.891388 3.607878 6.269951 6.087439 1.094768 5.576477 7.098676 4.185540 5.531744 6.718952 4.570576 5.750343 2.584010 3.125361 2.509452 3.083413 2.647339 7.325610 6.372557 0.000000 8.213686 9.207127 7.925558 8.180395 4.644292 5.207412 5.282867 5.735518 5.085968 5.344808 3.471623 5.564551 2.175514 6.937891 4.770712 7.545564 5.855933 1.092981 5.146581 7.975390 5.606093 6.957877 6.141804 5.565080 6.346161 3.776711 3.753225 2.495708 2.512570 3.699520 8.622925 6.322330 1.767914 0.000000 8.215054 9.395138 8.018669 8.704597 4.109994 5.652669 5.801650 6.549771 5.362468 5.107544 2.770976 5.926790 2.179986 7.195863 5.114745 7.700843 6.072362 1.094637 5.982295 8.244567 5.792454 7.074010 6.598336 5.236323 6.046732 3.116630 2.556850 3.072767 2.535276 4.181429 8.734873 6.244344 1.769311 1.768416 0.000000 8.254705 6.480812 5.114214 4.625673 4.659731 2.150678 2.652581 2.132833 2.778233 4.219299 4.883852 3.906869 4.067502 4.977861 4.448154 6.212410 3.248512 5.088875 1.076880 5.162071 5.789713 6.537225 3.203707 4.836494 4.746446 5.195292 5.857414 3.089928 4.118211 4.080105 7.078929 4.229350 5.379819 4.978415 6.045756 0.000000 2.874762 6.022812 6.009301 6.042774 5.723228 6.454974 4.568297 8.142773 5.244517 5.296442 4.923731 3.405728 5.096223 3.871181 2.147184 3.401758 7.619621 4.871492 6.897427 5.373096 1.082502 2.154222 8.534396 4.512291 6.222020 3.944317 5.593971 4.756080 6.184158 2.474623 4.293769 7.829215 3.877502 5.398231 5.537007 6.413049 0.000000 11.343124 8.664482 6.646353 7.178074 4.956393 3.248474 5.521294 2.162059 4.594533 5.121909 5.830436 6.858656 5.443044 7.745948 7.562310 9.088814 2.192632 6.796223 3.174873 7.473669 8.926313 9.598329 1.078193 6.201290 4.973177 6.688107 6.310031 5.210089 4.718657 7.172190 9.832381 2.737666 7.558695 6.862793 7.245847 4.190259 9.566239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308820 0.1621372 0.1237307 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 2161.2750914731 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 -0.0444345221 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3684223061 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 -0.0434203721 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.0829973307 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 -0.0435245392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2160.4105745858 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 -0.0444976786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2164.0829455718 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 -0.0447326720 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.2151189496 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 -0.0444746080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2162.1217838990 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 -0.0446392505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2162.0607920869 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 -0.0446218304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.5459738170 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 -0.0445645792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.4771069679 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 -0.0445508813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.4600429350 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 -0.0445518758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.4837937604 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 -0.0445677885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.4784908744 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 -0.0445552871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.4556939150 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 -0.0445677642 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.3772887229 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 -0.0445637438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.4474211695 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 -0.0445545768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.3603532579 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 -0.0445623513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.24D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.31D-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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69551953710 -1579.89436698601 -0.198847448909 -1580.16844805249 -0.274081066482 -1580.19017593442 -0.021727881925 -1580.20248317607 -0.012307241656 -1580.20296948198 -0.000486305913 -1580.20303222423 -0.000062742247 -1580.20303874289 -0.000006518655 -1580.20303903569 -0.000000292800 -1580.20303910114 -0.000000065448 -1580.20303910558 -0.000000004447 -1580.20303910626 -0.000000000683 -1580.20303910612 0.000000000149 -1580.20303910604 0.000000000077 -1580.20303910610 -0.000000000062 -1580.20303911 15 1.575498708124e+03 -8.050433214288e+03 2.727319307295e+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. 5.74925053e-01 2.36232126e+00 1.11968652e+00 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 -0.014298834 0.005749423 -0.000675176 -0.012927661 -0.008466534 -0.004602420 0.010703380 -0.002504540 -0.011840635 0.006720466 -0.010268760 0.012737458 0.008970067 -0.000966096 -0.008819671 -0.001092320 0.000354651 -0.001034680 -0.000866339 -0.003636312 0.007643930 0.011099437 -0.006357316 0.009650385 -0.001885431 0.002216071 -0.005120299 -0.010156420 -0.007363723 -0.001886213 -0.002342392 0.012138827 0.002311103 -0.001237547 0.001576824 -0.000358282 0.000635573 -0.001793910 0.003605365 -0.001182874 0.000897133 0.000877697 0.002856070 0.004846333 0.002939228 -0.004771944 -0.003033111 -0.001730672 0.003276070 0.000633275 -0.010273637 0.000222806 0.003226638 0.001440477 -0.010957283 0.001739111 0.011336629 -0.004473031 0.014400726 0.001343113 0.000809964 0.004687369 0.001474755 0.007037920 -0.003230613 -0.000011650 0.011337487 -0.001999020 -0.006640789 0.000714943 0.000435636 0.001086238 0.001462518 -0.000986028 0.000534437 -0.000632800 -0.001648501 0.000358067 0.001231747 -0.000231555 -0.001137499 -0.001313984 -0.001555266 -0.001080086 0.001319441 -0.000881774 -0.001215429 0.001553715 -0.000204472 -0.000815736 0.000533115 -0.001387143 -0.000371748 -0.001645994 0.000625682 0.000343354 -0.002303483 0.000101585 -0.000046445 0.001087042 0.000115549 0.002305110 0.001081110 0.001266477 -0.001682410 -0.000400616 0.000589164 -0.000602664 -0.000704983 0.001037341 0.000179776 0.000541066 -0.000123139 -0.000220983 0.014400726 0.005075243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20750012160 -1580.20761821815 -0.000118096546 -1580.20761890168 -0.000000683529 -1580.20761945661 -0.000000554932 -1580.20761950213 -0.000000045522 -1580.20761951891 -0.000000016776 -1580.20761951956 -0.000000000646 -1580.20761951970 -0.000000000146 -1580.20761951950 0.000000000204 -1580.20761951962 -0.000000000118 -1580.20761951979 -0.000000000176 -1580.20761952 11 1.574853465868e+03 -8.037651658641e+03 2.721264860021e+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) PT151771.100S Mon Dec 13 18:25:49 2021 7.61517125e-01 2.08732434e+00 1.18678038e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2076195 2.634E-9 6.246E-6 -11.2346929,6.4730414,4.7616515,5.0213337,-8.0970823,6.8503589 C01 [X(C15H15Cl1F3N3O1)] -0.6731701 2.1645908 -1.0984843 0.000001538 -0.000009483 -0.000010409 0.000003768 -0.000004275 -0.000009224 0.000004735 0.000000449 -0.000000329 0.000006328 -0.000006231 0.000000165 -0.000001123 0.000003885 0.000011436 0.000001932 -0.000010674 -0.000002259 -0.000008785 -0.000006554 -0.000003074 -0.000004436 -0.000011775 0.000005120 0.000012778 0.000012358 0.000001648 0.000007453 0.000003759 -0.000008728 0.000001071 -0.000001985 -0.000003005 0.000005562 -0.000001145 -0.000000097 -0.000004198 0.000007620 0.000006217 -0.000000146 0.000002507 -0.000001506 -0.000006326 -0.000004519 -0.000004613 0.000003371 -0.000009960 -0.000009713 -0.000001795 0.000005062 0.000005814 -0.000007353 0.000000931 0.000006331 0.000005352 0.000015769 0.000012057 0.000003972 -0.000003714 -0.000020220 0.000000320 -0.000007232 -0.000005871 -0.000010371 -0.000002894 -0.000008332 0.000006858 0.000015433 0.000006882 0.000002766 -0.000000194 0.000000179 0.000006739 0.000002479 0.000001409 -0.000000049 0.000000997 0.000000889 -0.000000084 0.000005168 0.000005181 -0.000004109 -0.000002382 0.000003535 -0.000000909 0.000001998 0.000007552 -0.000004790 -0.000001196 -0.000000896 0.000002004 -0.000006518 -0.000010670 0.000003720 0.000003773 0.000003831 -0.000005920 -0.000000557 0.000003814 -0.000006455 0.000000853 0.000005367 -0.000006393 0.000003214 0.000005622 -0.000004722 0.000001151 0.000001663 -0.000005805 -0.000004512 -0.000004294 0.000003505 0.000008396 0.000008528 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-DEPAZ20 PAULAPLA Optimization triflumizole_E CONF8 water 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 CONF8 water 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/water/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7636 1.3508 1.362 1.3588 1.4184 1.4459 1.4093 1.3935 1.3784 1.2728 1.4054 1.3091 1.3914 1.5198 1.0923 1.0929 1.5247 1.0962 1.0928 1.4058 1.3996 1.5303 1.0927 1.0947 1.3949 1.5021 1.3887 1.0826 1.3872 1.081 1.3601 1.0753 1.0948 1.093 1.0946 1.0769 1.3912 1.0825 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 115.0184 127.6203 125.677 106.5179 121.5721 105.5927 117.5465 115.7413 126.7073 113.8928 111.0619 106.9186 108.825 107.9529 107.9724 113.4138 109.2636 105.1201 110.8687 109.8497 108.0498 121.6575 119.5133 118.661 110.8654 110.309 108.7424 109.2915 110.4877 107.0714 120.723 119.7618 119.4998 120.9637 118.9786 120.0564 119.1313 120.3396 120.5286 105.608 122.5498 131.8297 110.9916 110.9599 111.2173 107.8209 107.8261 107.875 111.6977 121.8309 126.4583 106.3397 106.3857 112.8215 106.0039 112.1815 112.5943 119.2436 120.1478 120.6085 119.2258 119.4989 121.2753 110.5717 121.6865 127.7416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -74.6038 48.6799 166.2445 89.4773 -34.755 -150.5033 162.4226 -16.821 -23.1957 157.5607 176.3016 -4.844 1.0597 179.9141 -176.0762 2.6865 -0.7154 178.0473 172.7688 -8.081 100.5624 -84.2155 0.0635 -178.6294 0.6437 -179.4599 -53.1993 -177.6916 65.363 127.6373 3.145 -113.8005 177.0436 -61.7539 55.3835 -59.6002 61.6024 178.7397 59.7516 -179.0459 -61.9085 175.7131 -5.7223 0.4515 179.0161 -175.8583 4.5611 -0.4928 179.9267 60.8949 -179.2371 -59.1509 -60.9055 58.9625 179.0488 -178.4743 -58.6063 61.4799 -0.324 179.4019 -178.8923 0.8335 -176.6068 -56.5282 62.9544 1.9755 122.0541 -118.4633 0.4047 -179.4778 179.9807 0.0982 -179.8933 0.2319 0.3814 -179.4934 -1.0659 179.0456 -179.77 0.3415 179.8541 -0.2715 -0.264 179.6104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00236 0.00312 0.00447 0.00569 0.00671 0.00933 0.01142 0.01219 0.01575 0.01672 0.01794 0.01971 0.02034 0.02289 0.02550 0.02652 0.02710 0.02737 0.02831 0.03055 0.03415 0.03672 0.03832 0.04468 0.04511 0.04734 0.05168 0.05725 0.05910 0.06134 0.06638 0.06724 0.07681 0.09965 0.10254 0.10272 0.10633 0.10738 0.11165 0.11301 0.11692 0.11950 0.11995 0.12079 0.12439 0.13715 0.14176 0.14900 0.15459 0.15820 0.16628 0.17959 0.18250 0.18854 0.19278 0.19632 0.20928 0.21800 0.22735 0.22998 0.23349 0.23447 0.23867 0.24177 0.24938 0.25456 0.26964 0.27261 0.27866 0.28112 0.30055 0.31081 0.31573 0.32143 0.32388 0.32713 0.32784 0.32932 0.33144 0.33487 0.33728 0.34036 0.34407 0.34584 0.35379 0.35865 0.36095 0.36218 0.36468 0.37254 0.37733 0.38047 0.38991 0.39309 0.39793 0.42134 0.44116 0.45027 0.45970 0.46569 0.46655 0.48219 0.50305 0.50977 0.53248 0.57850 0.86636 Angle between quadratic step and forces= 73.24 degrees. 1 2 0.00022021 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33271 2.55272 2.57388 2.56783 2.68038 2.73236 2.66320 2.63335 2.60480 2.40530 2.65582 2.47390 2.62936 2.87209 2.06418 2.06520 2.88123 2.07147 2.06513 2.65655 2.64485 2.89176 2.06495 2.06866 2.63606 2.83862 2.62432 2.04583 2.62149 2.04277 2.57023 2.03194 2.06881 2.06543 2.06856 2.03501 2.62891 2.04563 2.03749 2.00745 2.22739 2.19348 1.85909 2.12183 1.84294 2.05157 2.02007 2.21146 1.98780 1.93840 1.86608 1.89935 1.88413 1.88447 1.97944 1.90701 1.83469 1.93502 1.91724 1.88582 2.12332 2.08590 2.07103 1.93497 1.92526 1.89791 1.90750 1.92837 1.86875 2.10701 2.09024 2.08567 2.11121 2.07657 2.09538 2.07923 2.10032 2.10362 1.84321 2.13890 2.30086 1.93717 1.93662 1.94111 1.88183 1.88192 1.88277 1.94949 2.12635 2.20711 1.85598 1.85678 1.96911 1.85012 1.95794 1.96514 2.08119 2.09697 2.10502 2.08088 2.08565 2.11665 1.92984 2.12383 2.22951 -1.30208 0.84963 2.90151 1.56167 -0.60659 -2.62678 2.83481 -0.29358 -0.40484 2.74995 3.07704 -0.08454 0.01850 3.14009 -3.07311 0.04689 -0.01249 3.10751 3.01538 -0.14104 1.75515 -1.46984 0.00111 -3.11767 0.01123 -3.13217 -0.92850 -3.10130 1.14080 2.22769 0.05489 -1.98619 3.08999 -1.07781 0.96662 -1.04022 1.07516 3.11960 1.04286 -3.12494 -1.08051 3.06677 -0.09987 0.00788 3.12442 -3.06931 0.07961 -0.00860 3.14031 1.06282 -3.12828 -1.03238 -1.06300 1.02909 3.12499 -3.11496 -1.02287 1.07303 -0.00565 3.13115 -3.12226 0.01455 -3.08237 -0.98660 1.09876 0.03448 2.13025 -2.06758 0.00706 -3.13248 3.14126 0.00171 -3.13973 0.00405 0.00666 -3.13275 -0.01860 3.12493 -3.13758 0.00596 3.13905 -0.00474 -0.00461 3.13479 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 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 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0.00009 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00021 -0.00013 0.00004 -0.00012 -0.00015 0.00002 -0.00001 0.00004 0.00015 -0.00009 0.00001 0.00002 -0.00017 0.00037 0.00035 0.00012 0.00001 -0.00011 -0.00006 -0.00003 -0.00006 -0.00003 0.00015 0.00013 0.00016 0.00012 0.00015 0.00010 0.00011 0.00014 0.00009 0.00011 0.00013 0.00009 -0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00000 0.00034 0.00035 0.00034 0.00034 0.00035 0.00034 0.00035 0.00036 0.00035 -0.00001 -0.00001 0.00002 0.00002 0.00011 0.00013 0.00012 0.00007 0.00010 0.00009 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00000 0.00009 0.00003 0.00001 -0.00000 0.00001 0.00001 3.33269 2.55272 2.57386 2.56786 2.68036 2.73233 2.66320 2.63333 2.60482 2.40531 2.65579 2.47390 2.62936 2.87210 2.06418 2.06520 2.88124 2.07147 2.06513 2.65656 2.64484 2.89175 2.06496 2.06866 2.63605 2.83863 2.62432 2.04583 2.62150 2.04277 2.57023 2.03194 2.06881 2.06543 2.06857 2.03501 2.62891 2.04563 2.03749 2.00746 2.22738 2.19348 1.85910 2.12187 1.84294 2.05156 2.02009 2.21144 1.98784 1.93841 1.86609 1.89933 1.88410 1.88448 1.97940 1.90702 1.83472 1.93503 1.91724 1.88582 2.12329 2.08596 2.07101 1.93499 1.92524 1.89790 1.90751 1.92839 1.86873 2.10703 2.09023 2.08566 2.11122 2.07658 2.09537 2.07923 2.10033 2.10362 1.84321 2.13889 2.30087 1.93717 1.93660 1.94111 1.88185 1.88192 1.88277 1.94948 2.12634 2.20714 1.85599 1.85677 1.96911 1.85012 1.95794 1.96512 2.08121 2.09697 2.10501 2.08089 2.08565 2.11663 1.92984 2.12383 2.22951 -1.30208 0.84962 2.90153 1.56165 -0.60661 -2.62680 2.83485 -0.29338 -0.40497 2.75000 3.07692 -0.08469 0.01851 3.14008 -3.07306 0.04704 -0.01258 3.10752 3.01540 -0.14121 1.75551 -1.46949 0.00123 -3.11766 0.01112 -3.13222 -0.92854 -3.10136 1.14077 2.22784 0.05502 -1.98604 3.09012 -1.07766 0.96672 -1.04011 1.07530 3.11968 1.04297 -3.12481 -1.08042 3.06676 -0.09992 0.00788 3.12439 -3.06927 0.07962 -0.00859 3.14031 1.06316 -3.12793 -1.03204 -1.06266 1.02944 3.12533 -3.11461 -1.02251 1.07338 -0.00567 3.13114 -3.12224 0.01457 -3.08226 -0.98647 1.09889 0.03455 2.13035 -2.06748 0.00705 -3.13250 3.14126 0.00171 -3.13972 0.00406 0.00666 -3.13274 -0.01855 3.12493 -3.13749 0.00599 3.13905 -0.00474 -0.00459 3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000972 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.383863e-09 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 1.7636 1.3508 1.362 1.3588 1.4184 1.4459 1.4093 1.3935 1.3784 1.2728 1.4054 1.3091 1.3914 1.5198 1.0923 1.0929 1.5247 1.0962 1.0928 1.4058 1.3996 1.5303 1.0927 1.0947 1.3949 1.5021 1.3887 1.0826 1.3872 1.081 1.3601 1.0753 1.0948 1.093 1.0946 1.0769 1.3912 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.0184 127.6203 125.677 106.5179 121.5721 105.5927 117.5465 115.7413 126.7073 113.8928 111.0619 106.9186 108.825 107.9529 107.9724 113.4138 109.2636 105.1201 110.8687 109.8497 108.0498 121.6575 119.5133 118.661 110.8654 110.309 108.7424 109.2915 110.4877 107.0714 120.723 119.7618 119.4998 120.9637 118.9786 120.0564 119.1313 120.3396 120.5286 105.608 122.5498 131.8297 110.9916 110.9599 111.2173 107.8209 107.8261 107.875 111.6977 121.8309 126.4583 106.3397 106.3857 112.8215 106.0039 112.1815 112.5943 119.2436 120.1478 120.6085 119.2258 119.4989 121.2753 110.5717 121.6865 127.7416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -74.6038 48.6799 166.2445 89.4773 -34.755 -150.5033 162.4226 -16.821 -23.1957 157.5607 176.3016 -4.844 1.0597 179.9141 -176.0762 2.6865 -0.7154 178.0473 172.7688 -8.081 100.5624 -84.2155 0.0635 -178.6294 0.6437 -179.4599 -53.1993 -177.6916 65.363 127.6373 3.145 -113.8005 177.0436 -61.7539 55.3835 -59.6002 61.6024 178.7397 59.7516 -179.0459 -61.9085 175.7131 -5.7223 0.4515 179.0161 -175.8583 4.5611 -0.4928 179.9267 60.8949 -179.2371 -59.1509 -60.9055 58.9625 179.0488 -178.4743 -58.6063 61.4799 -0.324 179.4019 -178.8923 0.8335 -176.6068 -56.5282 62.9544 1.9755 122.0541 -118.4633 0.4047 -179.4778 179.9807 0.0982 -179.8933 0.2319 0.3814 -179.4934 -1.0659 179.0456 -179.77 0.3415 179.8541 -0.2715 -0.264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.3603532579 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 -0.0445623513 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.190810 0.000000 6.109726 2.171444 0.000000 6.089986 2.169524 2.173045 0.000000 7.468349 6.475106 4.617886 5.970206 0.000000 8.111371 5.883931 4.002116 4.474100 2.940339 0.000000 5.954950 4.232775 2.940354 2.959254 3.534279 2.294646 0.000000 10.005359 7.687730 5.929878 5.919523 4.761689 2.224432 4.110533 0.000000 6.754479 4.856784 3.082077 3.767278 2.463340 1.409305 1.272832 3.574108 0.000000 6.672328 5.079779 3.208835 4.607057 1.418398 2.481244 2.498526 4.650862 1.519843 0.000000 7.057046 7.076524 5.484412 6.569575 1.445901 3.697874 3.850483 5.321380 3.111173 2.416017 0.000000 4.552069 3.673248 2.957877 3.013356 3.988952 3.611288 1.405398 5.493861 2.338463 2.922147 4.047793 0.000000 7.570804 7.663165 6.113969 6.761844 2.483408 3.479214 3.818396 4.594503 3.254763 3.256972 1.524682 4.261436 0.000000 4.021675 2.378072 2.378328 2.381445 4.919581 4.576188 2.454633 6.494373 3.313247 3.667017 5.158620 1.405787 5.585022 0.000000 4.021964 4.789458 4.269738 4.320726 4.198972 4.377175 2.423216 6.131696 3.165115 3.520953 3.761863 1.399593 3.862574 2.412976 0.000000 2.724650 2.713479 3.463774 3.442359 5.831358 5.890999 3.726544 7.823662 4.569186 4.696741 5.868954 2.434295 6.387056 1.394942 2.789893 0.000000 9.247199 6.745286 4.678525 5.482457 3.050597 1.393510 3.602954 2.261815 2.515078 2.954011 4.087685 4.842040 4.025708 5.699389 5.600377 7.006640 0.000000 7.605785 8.622215 7.307944 7.801634 3.819262 4.913546 4.892505 5.829216 4.592900 4.588073 2.515620 5.052239 1.530253 6.376173 4.248639 6.940434 5.530132 0.000000 8.709631 6.606790 4.954416 4.863207 4.106618 1.378400 2.838090 1.309131 2.480327 3.770596 4.572963 4.210241 3.903657 5.248084 4.858892 6.554509 2.221281 5.142836 0.000000 5.222795 1.350840 1.362041 1.358835 5.368300 4.581015 2.893744 6.402086 3.552685 3.968109 5.956791 2.515770 6.422696 1.502135 3.791942 2.503178 5.531782 7.434280 5.285248 0.000000 2.731623 4.969531 4.958092 4.986359 5.230540 5.731482 3.700693 7.518427 4.457065 4.578220 4.679556 2.426404 4.941204 2.788686 1.388731 2.421466 6.920269 5.044449 6.240423 4.290645 0.000000 1.763596 4.100209 4.619280 4.616775 5.951539 6.359272 4.191665 8.252221 5.014990 5.066227 5.651989 2.788473 6.102057 2.398821 2.398226 1.387231 7.519996 6.357259 6.958321 3.773767 1.391157 0.000000 10.301471 7.753110 5.774306 6.235460 4.222960 2.193548 4.454817 1.391396 3.569799 4.250952 5.060216 5.801085 4.650654 6.719708 6.509430 8.059612 1.360107 6.042499 2.151521 6.519874 7.878609 8.551548 0.000000 5.679148 4.581746 3.039179 4.486416 2.078124 3.387535 2.633753 5.587559 2.138800 1.092316 2.619217 2.484547 3.635793 3.047132 2.951924 3.855216 4.023965 4.722204 4.579449 3.597052 3.775888 4.151553 5.303267 0.000000 7.285977 4.980863 2.926922 4.644396 2.026915 2.772517 3.135236 4.855516 2.127954 1.092855 3.314194 3.632057 4.210935 4.075784 4.445693 5.139754 2.863322 5.598363 4.144954 3.996517 5.434010 5.719818 4.220603 1.767531 0.000000 6.008183 6.525776 5.193272 6.238729 2.082795 4.167918 3.683692 5.982159 3.238591 2.516523 1.096176 3.495472 2.171866 4.513477 3.009165 5.028173 4.785036 2.768409 5.054208 5.494727 3.727856 4.683561 5.836240 2.245649 3.491345 0.000000 7.714090 7.977367 6.368157 7.598101 2.027117 4.599781 4.933025 6.074712 4.130502 3.249332 1.092820 5.082716 2.156489 6.126583 4.714484 6.741177 4.751577 2.752784 5.474937 6.918080 5.480540 6.446190 5.674914 3.421831 3.973471 1.771495 0.000000 7.168231 6.985049 5.520023 5.892071 2.768878 2.843136 2.935072 3.989172 2.593711 3.069340 2.162228 3.508188 1.092726 4.888086 3.235580 5.785653 3.709652 2.154204 3.100704 5.698314 4.467103 5.597388 4.290561 3.456320 4.055276 2.522967 3.064140 0.000000 8.628044 8.327409 6.606228 7.294903 2.698087 3.436090 4.388036 4.139189 3.628003 3.663263 2.143728 5.073469 1.094685 6.383815 4.850332 7.299289 3.654872 2.170860 3.754586 7.053943 5.994118 7.117830 4.070563 4.282139 4.442915 3.063607 2.485740 1.759177 0.000000 4.877840 5.757652 4.980153 5.047588 3.928110 4.156179 2.632338 5.707211 3.156043 3.577908 3.231670 2.144545 3.008255 3.392114 1.082605 3.872487 5.349398 3.247949 4.499762 4.657573 2.146302 3.382510 6.142874 3.238940 4.617934 2.633268 4.169180 2.390479 4.017585 0.000000 2.862730 2.351524 3.712132 3.664832 6.671911 6.703320 4.604047 8.636505 5.411254 5.475315 6.816672 3.414202 7.415831 2.153547 3.870863 1.080987 7.756700 8.000398 7.394872 2.706731 3.400413 2.148585 8.827599 4.627493 5.759443 5.977130 7.654124 6.824595 8.305784 4.953455 0.000000 9.307672 6.734631 4.580127 5.781766 2.731512 2.170347 4.052472 3.318325 2.841349 2.722219 4.008479 5.117098 4.314835 5.844500 5.888015 7.089802 1.075257 5.838213 3.248323 5.621899 7.120255 7.635471 2.226377 3.790747 2.332530 4.708144 4.527283 4.197666 3.972596 5.722131 7.778213 0.000000 6.659850 8.208594 7.129193 7.545708 4.145388 5.293827 4.777857 6.438557 4.705036 4.683302 2.781448 4.640103 2.177260 5.891388 3.607878 6.269951 6.087439 1.094768 5.576477 7.098676 4.185540 5.531744 6.718952 4.570576 5.750343 2.584010 3.125361 2.509452 3.083413 2.647339 7.325610 6.372557 0.000000 8.213686 9.207127 7.925558 8.180395 4.644292 5.207412 5.282867 5.735518 5.085968 5.344808 3.471623 5.564551 2.175514 6.937891 4.770712 7.545564 5.855933 1.092981 5.146581 7.975390 5.606093 6.957877 6.141804 5.565080 6.346161 3.776711 3.753225 2.495708 2.512570 3.699520 8.622925 6.322330 1.767914 0.000000 8.215054 9.395138 8.018669 8.704597 4.109994 5.652669 5.801650 6.549771 5.362468 5.107544 2.770976 5.926790 2.179986 7.195863 5.114745 7.700843 6.072362 1.094637 5.982295 8.244567 5.792454 7.074010 6.598336 5.236323 6.046732 3.116630 2.556850 3.072767 2.535276 4.181429 8.734873 6.244344 1.769311 1.768416 0.000000 8.254705 6.480812 5.114214 4.625673 4.659731 2.150678 2.652581 2.132833 2.778233 4.219299 4.883852 3.906869 4.067502 4.977861 4.448154 6.212410 3.248512 5.088875 1.076880 5.162071 5.789713 6.537225 3.203707 4.836494 4.746446 5.195292 5.857414 3.089928 4.118211 4.080105 7.078929 4.229350 5.379819 4.978415 6.045756 0.000000 2.874762 6.022812 6.009301 6.042774 5.723228 6.454974 4.568297 8.142773 5.244517 5.296442 4.923731 3.405728 5.096223 3.871181 2.147184 3.401758 7.619621 4.871492 6.897427 5.373096 1.082502 2.154222 8.534396 4.512291 6.222020 3.944317 5.593971 4.756080 6.184158 2.474623 4.293769 7.829215 3.877502 5.398231 5.537007 6.413049 0.000000 11.343124 8.664482 6.646353 7.178074 4.956393 3.248474 5.521294 2.162059 4.594533 5.121909 5.830436 6.858656 5.443044 7.745948 7.562310 9.088814 2.192632 6.796223 3.174873 7.473669 8.926313 9.598329 1.078193 6.201290 4.973177 6.688107 6.310031 5.210089 4.718657 7.172190 9.832381 2.737666 7.558695 6.862793 7.245847 4.190259 9.566239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308820 0.1621372 0.1237307 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= 1.24D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.31D-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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20761951975 -1580.20761952 1 1.574853466303e+03 -8.037651658676e+03 2.721264859623e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.88D+02 6.10D+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= 3.97D+01 1.19D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.10D-01 6.05D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.24D-03 5.80D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.59D-06 2.47D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.45D-08 1.02D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.18D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.10D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.392 34.000 279.172 7.392 -10.712 246.548 398.232 29.790 293.285 8.536 -11.474 265.863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94128.200S Mon Dec 13 19:31:17 2021 7.61516862e-01 2.08732431e+00 1.18678049e+00 3.96391951e+02 3.40003252e+01 2.79171714e+02 7.39187632e+00 -1.07117409e+01 2.46548251e+02 -10.4885 0.0007 0.0014 0.0020 3.3079 8.4345 24.5087 28.2831 38.9342 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 23.5034 28.1183 38.8903 42.1245 49.1065 60.0588 64.9821 95.9971 112.7802 122.6740 129.7967 147.3956 151.3616 198.7483 221.3328 241.8237 265.1066 286.7292 294.3750 324.3288 350.5144 360.4800 367.1734 395.7982 441.8362 474.1159 483.4172 501.1435 516.0040 536.4458 588.2495 612.5840 615.5188 644.6395 658.6536 661.1890 679.5446 713.3676 744.4860 762.6608 768.5242 786.5991 845.1136 855.3438 864.0540 883.7087 887.0983 900.9700 901.6262 916.1559 936.6360 985.7532 988.2834 1028.4682 1039.1313 1042.6740 1055.0422 1076.6770 1082.5354 1110.1574 1121.9330 1122.4788 1125.5726 1147.9544 1167.7099 1192.7446 1231.0271 1264.0368 1270.3318 1281.7360 1302.1419 1307.3308 1321.4208 1325.2447 1332.1206 1335.2083 1347.1002 1402.1102 1404.7556 1417.2724 1423.8467 1437.4054 1470.3154 1477.9332 1480.9595 1487.2782 1499.8772 1501.8623 1511.3558 1562.7666 1599.5061 1633.1258 1849.1435 3017.5955 3021.4850 3037.3186 3054.9059 3066.1515 3077.1935 3090.0016 3096.5247 3101.3617 3200.0763 3212.6569 3221.6741 3256.5442 3282.6995 3294.6392 5.0173 5.3083 8.1254 6.7814 14.9360 4.3092 3.4686 2.2168 2.7464 5.4169 5.0718 9.1691 6.6883 7.4174 4.3054 1.1666 10.2692 7.9107 4.0158 5.0326 11.8170 8.7322 4.9817 3.0461 4.3622 6.9853 3.2198 6.6391 7.0366 4.4533 6.4657 5.1891 4.4138 5.7430 4.7529 4.1413 6.9785 5.7859 1.2530 1.4533 2.2194 4.9718 1.5033 1.9783 3.8971 2.1212 1.4490 1.2284 1.4642 6.4787 2.6388 1.3455 5.2596 2.4082 2.8532 11.2172 5.9630 9.0118 1.8133 4.4251 2.5755 1.8968 2.0777 2.4685 1.4667 1.9634 4.1025 3.6628 1.6213 1.2989 1.4879 1.3532 5.5334 4.7551 1.6006 1.3495 1.2246 1.2635 1.2308 3.3569 1.5387 3.8006 1.0546 1.0816 1.0385 1.0868 1.2906 2.1107 2.7856 4.5649 8.0349 6.2790 11.8514 1.0398 1.0584 1.0644 1.0582 1.0966 1.1030 1.1017 1.1033 1.1074 1.0897 1.0955 1.0926 1.0953 1.0986 1.1057 0.0016 0.0025 0.0072 0.0071 0.0212 0.0092 0.0086 0.0120 0.0206 0.0480 0.0503 0.1174 0.0903 0.1726 0.1243 0.0402 0.4252 0.3832 0.2050 0.3119 0.8554 0.6686 0.3957 0.2812 0.5017 0.9251 0.4433 0.9824 1.1039 0.7551 1.3182 1.1473 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-0.000001125 0.000003883 0.000011437 0.000001925 -0.000010677 -0.000002262 -0.000008790 -0.000006558 -0.000003067 -0.000004435 -0.000011775 0.000005121 0.000012785 0.000012364 0.000001631 0.000007456 0.000003764 -0.000008729 0.000001073 -0.000001986 -0.000003003 0.000005545 -0.000001137 -0.000000099 -0.000004200 0.000007621 0.000006218 -0.000000129 0.000002492 -0.000001507 -0.000006317 -0.000004527 -0.000004614 0.000003378 -0.000009978 -0.000009715 -0.000001790 0.000005061 0.000005808 -0.000007351 0.000000931 0.000006330 0.000005357 0.000015766 0.000012068 0.000003970 -0.000003705 -0.000020217 0.000000341 -0.000007228 -0.000005864 -0.000010404 -0.000002871 -0.000008334 0.000006855 0.000015433 0.000006883 0.000002766 -0.000000195 0.000000180 0.000006739 0.000002478 0.000001410 -0.000000049 0.000000997 0.000000889 -0.000000085 0.000005168 0.000005181 -0.000004109 -0.000002382 0.000003534 -0.000000910 0.000001998 0.000007552 -0.000004792 -0.000001196 -0.000000897 0.000002001 -0.000006519 -0.000010670 0.000003719 0.000003773 0.000003833 -0.000005920 -0.000000557 0.000003814 -0.000006456 0.000000853 0.000005366 -0.000006394 0.000003213 0.000005623 -0.000004724 0.000001151 0.000001665 -0.000005806 -0.000004510 -0.000004294 0.000003505 0.000008396 0.000008527 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 13-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 scrf=(smd,Solvent=Water) 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/water/CONF8/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF8 water 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 2161.3603532579 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 -0.0445623513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.190810 0.000000 6.109726 2.171444 0.000000 6.089986 2.169524 2.173045 0.000000 7.468349 6.475106 4.617886 5.970206 0.000000 8.111371 5.883931 4.002116 4.474100 2.940339 0.000000 5.954950 4.232775 2.940354 2.959254 3.534279 2.294646 0.000000 10.005359 7.687730 5.929878 5.919523 4.761689 2.224432 4.110533 0.000000 6.754479 4.856784 3.082077 3.767278 2.463340 1.409305 1.272832 3.574108 0.000000 6.672328 5.079779 3.208835 4.607057 1.418398 2.481244 2.498526 4.650862 1.519843 0.000000 7.057046 7.076524 5.484412 6.569575 1.445901 3.697874 3.850483 5.321380 3.111173 2.416017 0.000000 4.552069 3.673248 2.957877 3.013356 3.988952 3.611288 1.405398 5.493861 2.338463 2.922147 4.047793 0.000000 7.570804 7.663165 6.113969 6.761844 2.483408 3.479214 3.818396 4.594503 3.254763 3.256972 1.524682 4.261436 0.000000 4.021675 2.378072 2.378328 2.381445 4.919581 4.576188 2.454633 6.494373 3.313247 3.667017 5.158620 1.405787 5.585022 0.000000 4.021964 4.789458 4.269738 4.320726 4.198972 4.377175 2.423216 6.131696 3.165115 3.520953 3.761863 1.399593 3.862574 2.412976 0.000000 2.724650 2.713479 3.463774 3.442359 5.831358 5.890999 3.726544 7.823662 4.569186 4.696741 5.868954 2.434295 6.387056 1.394942 2.789893 0.000000 9.247199 6.745286 4.678525 5.482457 3.050597 1.393510 3.602954 2.261815 2.515078 2.954011 4.087685 4.842040 4.025708 5.699389 5.600377 7.006640 0.000000 7.605785 8.622215 7.307944 7.801634 3.819262 4.913546 4.892505 5.829216 4.592900 4.588073 2.515620 5.052239 1.530253 6.376173 4.248639 6.940434 5.530132 0.000000 8.709631 6.606790 4.954416 4.863207 4.106618 1.378400 2.838090 1.309131 2.480327 3.770596 4.572963 4.210241 3.903657 5.248084 4.858892 6.554509 2.221281 5.142836 0.000000 5.222795 1.350840 1.362041 1.358835 5.368300 4.581015 2.893744 6.402086 3.552685 3.968109 5.956791 2.515770 6.422696 1.502135 3.791942 2.503178 5.531782 7.434280 5.285248 0.000000 2.731623 4.969531 4.958092 4.986359 5.230540 5.731482 3.700693 7.518427 4.457065 4.578220 4.679556 2.426404 4.941204 2.788686 1.388731 2.421466 6.920269 5.044449 6.240423 4.290645 0.000000 1.763596 4.100209 4.619280 4.616775 5.951539 6.359272 4.191665 8.252221 5.014990 5.066227 5.651989 2.788473 6.102057 2.398821 2.398226 1.387231 7.519996 6.357259 6.958321 3.773767 1.391157 0.000000 10.301471 7.753110 5.774306 6.235460 4.222960 2.193548 4.454817 1.391396 3.569799 4.250952 5.060216 5.801085 4.650654 6.719708 6.509430 8.059612 1.360107 6.042499 2.151521 6.519874 7.878609 8.551548 0.000000 5.679148 4.581746 3.039179 4.486416 2.078124 3.387535 2.633753 5.587559 2.138800 1.092316 2.619217 2.484547 3.635793 3.047132 2.951924 3.855216 4.023965 4.722204 4.579449 3.597052 3.775888 4.151553 5.303267 0.000000 7.285977 4.980863 2.926922 4.644396 2.026915 2.772517 3.135236 4.855516 2.127954 1.092855 3.314194 3.632057 4.210935 4.075784 4.445693 5.139754 2.863322 5.598363 4.144954 3.996517 5.434010 5.719818 4.220603 1.767531 0.000000 6.008183 6.525776 5.193272 6.238729 2.082795 4.167918 3.683692 5.982159 3.238591 2.516523 1.096176 3.495472 2.171866 4.513477 3.009165 5.028173 4.785036 2.768409 5.054208 5.494727 3.727856 4.683561 5.836240 2.245649 3.491345 0.000000 7.714090 7.977367 6.368157 7.598101 2.027117 4.599781 4.933025 6.074712 4.130502 3.249332 1.092820 5.082716 2.156489 6.126583 4.714484 6.741177 4.751577 2.752784 5.474937 6.918080 5.480540 6.446190 5.674914 3.421831 3.973471 1.771495 0.000000 7.168231 6.985049 5.520023 5.892071 2.768878 2.843136 2.935072 3.989172 2.593711 3.069340 2.162228 3.508188 1.092726 4.888086 3.235580 5.785653 3.709652 2.154204 3.100704 5.698314 4.467103 5.597388 4.290561 3.456320 4.055276 2.522967 3.064140 0.000000 8.628044 8.327409 6.606228 7.294903 2.698087 3.436090 4.388036 4.139189 3.628003 3.663263 2.143728 5.073469 1.094685 6.383815 4.850332 7.299289 3.654872 2.170860 3.754586 7.053943 5.994118 7.117830 4.070563 4.282139 4.442915 3.063607 2.485740 1.759177 0.000000 4.877840 5.757652 4.980153 5.047588 3.928110 4.156179 2.632338 5.707211 3.156043 3.577908 3.231670 2.144545 3.008255 3.392114 1.082605 3.872487 5.349398 3.247949 4.499762 4.657573 2.146302 3.382510 6.142874 3.238940 4.617934 2.633268 4.169180 2.390479 4.017585 0.000000 2.862730 2.351524 3.712132 3.664832 6.671911 6.703320 4.604047 8.636505 5.411254 5.475315 6.816672 3.414202 7.415831 2.153547 3.870863 1.080987 7.756700 8.000398 7.394872 2.706731 3.400413 2.148585 8.827599 4.627493 5.759443 5.977130 7.654124 6.824595 8.305784 4.953455 0.000000 9.307672 6.734631 4.580127 5.781766 2.731512 2.170347 4.052472 3.318325 2.841349 2.722219 4.008479 5.117098 4.314835 5.844500 5.888015 7.089802 1.075257 5.838213 3.248323 5.621899 7.120255 7.635471 2.226377 3.790747 2.332530 4.708144 4.527283 4.197666 3.972596 5.722131 7.778213 0.000000 6.659850 8.208594 7.129193 7.545708 4.145388 5.293827 4.777857 6.438557 4.705036 4.683302 2.781448 4.640103 2.177260 5.891388 3.607878 6.269951 6.087439 1.094768 5.576477 7.098676 4.185540 5.531744 6.718952 4.570576 5.750343 2.584010 3.125361 2.509452 3.083413 2.647339 7.325610 6.372557 0.000000 8.213686 9.207127 7.925558 8.180395 4.644292 5.207412 5.282867 5.735518 5.085968 5.344808 3.471623 5.564551 2.175514 6.937891 4.770712 7.545564 5.855933 1.092981 5.146581 7.975390 5.606093 6.957877 6.141804 5.565080 6.346161 3.776711 3.753225 2.495708 2.512570 3.699520 8.622925 6.322330 1.767914 0.000000 8.215054 9.395138 8.018669 8.704597 4.109994 5.652669 5.801650 6.549771 5.362468 5.107544 2.770976 5.926790 2.179986 7.195863 5.114745 7.700843 6.072362 1.094637 5.982295 8.244567 5.792454 7.074010 6.598336 5.236323 6.046732 3.116630 2.556850 3.072767 2.535276 4.181429 8.734873 6.244344 1.769311 1.768416 0.000000 8.254705 6.480812 5.114214 4.625673 4.659731 2.150678 2.652581 2.132833 2.778233 4.219299 4.883852 3.906869 4.067502 4.977861 4.448154 6.212410 3.248512 5.088875 1.076880 5.162071 5.789713 6.537225 3.203707 4.836494 4.746446 5.195292 5.857414 3.089928 4.118211 4.080105 7.078929 4.229350 5.379819 4.978415 6.045756 0.000000 2.874762 6.022812 6.009301 6.042774 5.723228 6.454974 4.568297 8.142773 5.244517 5.296442 4.923731 3.405728 5.096223 3.871181 2.147184 3.401758 7.619621 4.871492 6.897427 5.373096 1.082502 2.154222 8.534396 4.512291 6.222020 3.944317 5.593971 4.756080 6.184158 2.474623 4.293769 7.829215 3.877502 5.398231 5.537007 6.413049 0.000000 11.343124 8.664482 6.646353 7.178074 4.956393 3.248474 5.521294 2.162059 4.594533 5.121909 5.830436 6.858656 5.443044 7.745948 7.562310 9.088814 2.192632 6.796223 3.174873 7.473669 8.926313 9.598329 1.078193 6.201290 4.973177 6.688107 6.310031 5.210089 4.718657 7.172190 9.832381 2.737666 7.558695 6.862793 7.245847 4.190259 9.566239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308820 0.1621372 0.1237307 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= 1.24D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.31D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20761951987 -1580.20761952 1 1.574853465823e+03 -8.037651659014e+03 2.721264860440e+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. PT929.700S Mon Dec 13 19:32:00 2021 GINC-DEPAZ20 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2076195 RMSD=4.341e-09 Dipole=-0.6731704,2.1645909,-1.0984842 Quadrupole=-11.2346935,6.4730417,4.7616518,5.0213339,-8.0970825,6.8503589 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8579755154 1.9578386656 0.3017988092 0 -2.7869788595 -2.7056518459 -0.6507451105 0 -0.7423351245 -2.2835244437 -1.2477470636 0 -1.1805193364 -2.8710388212 0.797967432 0 2.2172648057 1.1885480282 -1.962137621 0 2.7482476158 -0.8517469336 0.0874590591 0 0.5613707784 -0.4818797735 0.6758190442 0 4.521511395 -1.3713907542 1.3258468611 0 1.4564486647 -0.3820290704 -0.2236063744 0 1.2781912912 0.1807051204 -1.6241339164 0 1.9860205275 2.4731873581 -1.3401589801 0 -0.7113048045 0.0920167436 0.5143196807 0 2.6776496226 2.6258883694 0.010021781 0 -1.8243829753 -0.6770202012 0.132383863 0 -0.9050658562 1.4407466125 0.8340759191 0 -3.0953345915 -0.1061866244 0.0638644231 0 3.7773981006 -1.1610963611 -0.7996838293 0 2.4552858825 4.0281824609 0.5808106776 0 3.2694429874 -0.9902854947 1.3559816742 0 -1.6413098332 -2.1213599722 -0.2374482954 0 -2.1669901526 2.0166731007 0.7675273636 0 -3.25177753 1.2343026886 0.3848391574 0 4.8442745652 -1.489116522 -0.0224659151 0 0.2544591999 0.5468846989 -1.7291973767 0 1.418720557 -0.6365489789 -2.3359473077 0 0.9067531408 2.6409635188 -1.2472369665 0 2.3832781004 3.2071274806 -2.0456898237 0 2.2978547861 1.8840441783 0.7167564967 0 3.7469141872 2.4295696957 -0.118307011 0 -0.051624631 2.0374715183 1.1300324875 0 -3.9453765897 -0.7009150133 -0.2398783288 0 3.6483096197 -1.1361441072 -1.8668722566 0 1.3895382197 4.2232469226 0.7378089753 0 2.9617022261 4.1437004856 1.5424784439 0 2.8405155519 4.7971808477 -0.0962931793 0 2.6860122808 -0.7784596332 2.2359864393 0 -2.3003960887 3.0632846508 1.0096367685 0 5.8247125452 -1.8009267072 -0.3449813435 Gaussian 16 13-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 scrf=(smd,Solvent=Water) 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/water/CONF8/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF8 water 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 2161.3603532579 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 -0.0445623513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.190810 0.000000 6.109726 2.171444 0.000000 6.089986 2.169524 2.173045 0.000000 7.468349 6.475106 4.617886 5.970206 0.000000 8.111371 5.883931 4.002116 4.474100 2.940339 0.000000 5.954950 4.232775 2.940354 2.959254 3.534279 2.294646 0.000000 10.005359 7.687730 5.929878 5.919523 4.761689 2.224432 4.110533 0.000000 6.754479 4.856784 3.082077 3.767278 2.463340 1.409305 1.272832 3.574108 0.000000 6.672328 5.079779 3.208835 4.607057 1.418398 2.481244 2.498526 4.650862 1.519843 0.000000 7.057046 7.076524 5.484412 6.569575 1.445901 3.697874 3.850483 5.321380 3.111173 2.416017 0.000000 4.552069 3.673248 2.957877 3.013356 3.988952 3.611288 1.405398 5.493861 2.338463 2.922147 4.047793 0.000000 7.570804 7.663165 6.113969 6.761844 2.483408 3.479214 3.818396 4.594503 3.254763 3.256972 1.524682 4.261436 0.000000 4.021675 2.378072 2.378328 2.381445 4.919581 4.576188 2.454633 6.494373 3.313247 3.667017 5.158620 1.405787 5.585022 0.000000 4.021964 4.789458 4.269738 4.320726 4.198972 4.377175 2.423216 6.131696 3.165115 3.520953 3.761863 1.399593 3.862574 2.412976 0.000000 2.724650 2.713479 3.463774 3.442359 5.831358 5.890999 3.726544 7.823662 4.569186 4.696741 5.868954 2.434295 6.387056 1.394942 2.789893 0.000000 9.247199 6.745286 4.678525 5.482457 3.050597 1.393510 3.602954 2.261815 2.515078 2.954011 4.087685 4.842040 4.025708 5.699389 5.600377 7.006640 0.000000 7.605785 8.622215 7.307944 7.801634 3.819262 4.913546 4.892505 5.829216 4.592900 4.588073 2.515620 5.052239 1.530253 6.376173 4.248639 6.940434 5.530132 0.000000 8.709631 6.606790 4.954416 4.863207 4.106618 1.378400 2.838090 1.309131 2.480327 3.770596 4.572963 4.210241 3.903657 5.248084 4.858892 6.554509 2.221281 5.142836 0.000000 5.222795 1.350840 1.362041 1.358835 5.368300 4.581015 2.893744 6.402086 3.552685 3.968109 5.956791 2.515770 6.422696 1.502135 3.791942 2.503178 5.531782 7.434280 5.285248 0.000000 2.731623 4.969531 4.958092 4.986359 5.230540 5.731482 3.700693 7.518427 4.457065 4.578220 4.679556 2.426404 4.941204 2.788686 1.388731 2.421466 6.920269 5.044449 6.240423 4.290645 0.000000 1.763596 4.100209 4.619280 4.616775 5.951539 6.359272 4.191665 8.252221 5.014990 5.066227 5.651989 2.788473 6.102057 2.398821 2.398226 1.387231 7.519996 6.357259 6.958321 3.773767 1.391157 0.000000 10.301471 7.753110 5.774306 6.235460 4.222960 2.193548 4.454817 1.391396 3.569799 4.250952 5.060216 5.801085 4.650654 6.719708 6.509430 8.059612 1.360107 6.042499 2.151521 6.519874 7.878609 8.551548 0.000000 5.679148 4.581746 3.039179 4.486416 2.078124 3.387535 2.633753 5.587559 2.138800 1.092316 2.619217 2.484547 3.635793 3.047132 2.951924 3.855216 4.023965 4.722204 4.579449 3.597052 3.775888 4.151553 5.303267 0.000000 7.285977 4.980863 2.926922 4.644396 2.026915 2.772517 3.135236 4.855516 2.127954 1.092855 3.314194 3.632057 4.210935 4.075784 4.445693 5.139754 2.863322 5.598363 4.144954 3.996517 5.434010 5.719818 4.220603 1.767531 0.000000 6.008183 6.525776 5.193272 6.238729 2.082795 4.167918 3.683692 5.982159 3.238591 2.516523 1.096176 3.495472 2.171866 4.513477 3.009165 5.028173 4.785036 2.768409 5.054208 5.494727 3.727856 4.683561 5.836240 2.245649 3.491345 0.000000 7.714090 7.977367 6.368157 7.598101 2.027117 4.599781 4.933025 6.074712 4.130502 3.249332 1.092820 5.082716 2.156489 6.126583 4.714484 6.741177 4.751577 2.752784 5.474937 6.918080 5.480540 6.446190 5.674914 3.421831 3.973471 1.771495 0.000000 7.168231 6.985049 5.520023 5.892071 2.768878 2.843136 2.935072 3.989172 2.593711 3.069340 2.162228 3.508188 1.092726 4.888086 3.235580 5.785653 3.709652 2.154204 3.100704 5.698314 4.467103 5.597388 4.290561 3.456320 4.055276 2.522967 3.064140 0.000000 8.628044 8.327409 6.606228 7.294903 2.698087 3.436090 4.388036 4.139189 3.628003 3.663263 2.143728 5.073469 1.094685 6.383815 4.850332 7.299289 3.654872 2.170860 3.754586 7.053943 5.994118 7.117830 4.070563 4.282139 4.442915 3.063607 2.485740 1.759177 0.000000 4.877840 5.757652 4.980153 5.047588 3.928110 4.156179 2.632338 5.707211 3.156043 3.577908 3.231670 2.144545 3.008255 3.392114 1.082605 3.872487 5.349398 3.247949 4.499762 4.657573 2.146302 3.382510 6.142874 3.238940 4.617934 2.633268 4.169180 2.390479 4.017585 0.000000 2.862730 2.351524 3.712132 3.664832 6.671911 6.703320 4.604047 8.636505 5.411254 5.475315 6.816672 3.414202 7.415831 2.153547 3.870863 1.080987 7.756700 8.000398 7.394872 2.706731 3.400413 2.148585 8.827599 4.627493 5.759443 5.977130 7.654124 6.824595 8.305784 4.953455 0.000000 9.307672 6.734631 4.580127 5.781766 2.731512 2.170347 4.052472 3.318325 2.841349 2.722219 4.008479 5.117098 4.314835 5.844500 5.888015 7.089802 1.075257 5.838213 3.248323 5.621899 7.120255 7.635471 2.226377 3.790747 2.332530 4.708144 4.527283 4.197666 3.972596 5.722131 7.778213 0.000000 6.659850 8.208594 7.129193 7.545708 4.145388 5.293827 4.777857 6.438557 4.705036 4.683302 2.781448 4.640103 2.177260 5.891388 3.607878 6.269951 6.087439 1.094768 5.576477 7.098676 4.185540 5.531744 6.718952 4.570576 5.750343 2.584010 3.125361 2.509452 3.083413 2.647339 7.325610 6.372557 0.000000 8.213686 9.207127 7.925558 8.180395 4.644292 5.207412 5.282867 5.735518 5.085968 5.344808 3.471623 5.564551 2.175514 6.937891 4.770712 7.545564 5.855933 1.092981 5.146581 7.975390 5.606093 6.957877 6.141804 5.565080 6.346161 3.776711 3.753225 2.495708 2.512570 3.699520 8.622925 6.322330 1.767914 0.000000 8.215054 9.395138 8.018669 8.704597 4.109994 5.652669 5.801650 6.549771 5.362468 5.107544 2.770976 5.926790 2.179986 7.195863 5.114745 7.700843 6.072362 1.094637 5.982295 8.244567 5.792454 7.074010 6.598336 5.236323 6.046732 3.116630 2.556850 3.072767 2.535276 4.181429 8.734873 6.244344 1.769311 1.768416 0.000000 8.254705 6.480812 5.114214 4.625673 4.659731 2.150678 2.652581 2.132833 2.778233 4.219299 4.883852 3.906869 4.067502 4.977861 4.448154 6.212410 3.248512 5.088875 1.076880 5.162071 5.789713 6.537225 3.203707 4.836494 4.746446 5.195292 5.857414 3.089928 4.118211 4.080105 7.078929 4.229350 5.379819 4.978415 6.045756 0.000000 2.874762 6.022812 6.009301 6.042774 5.723228 6.454974 4.568297 8.142773 5.244517 5.296442 4.923731 3.405728 5.096223 3.871181 2.147184 3.401758 7.619621 4.871492 6.897427 5.373096 1.082502 2.154222 8.534396 4.512291 6.222020 3.944317 5.593971 4.756080 6.184158 2.474623 4.293769 7.829215 3.877502 5.398231 5.537007 6.413049 0.000000 11.343124 8.664482 6.646353 7.178074 4.956393 3.248474 5.521294 2.162059 4.594533 5.121909 5.830436 6.858656 5.443044 7.745948 7.562310 9.088814 2.192632 6.796223 3.174873 7.473669 8.926313 9.598329 1.078193 6.201290 4.973177 6.688107 6.310031 5.210089 4.718657 7.172190 9.832381 2.737666 7.558695 6.862793 7.245847 4.190259 9.566239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308820 0.1621372 0.1237307 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= 1.24D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.31D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20761951987 -1580.20761952 1 1.574853465823e+03 -8.037651659014e+03 2.721264860440e+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 3.9677 312.49 0.0268 0.000 89 90 0.68159 89 91 -0.12849 -1580.06180993 2 Singlet-A 4.4004 281.75 0.0448 0.000 88 90 0.69377 88 91 -0.10021 3 Singlet-A 4.6261 268.01 0.0653 0.000 86 92 -0.18883 89 90 0.11927 89 91 0.65150 4 Singlet-A 5.0344 246.27 0.0102 0.000 88 90 0.10452 88 91 0.68996 5 Singlet-A 5.0932 243.43 0.0226 0.000 87 90 0.67948 87 91 -0.11370 6 Singlet-A 5.1297 241.70 0.3932 0.000 85 90 0.18337 86 90 0.20277 89 92 0.62887 7 Singlet-A 5.3603 231.30 0.0009 0.000 88 92 0.69966 8 Singlet-A 5.4624 226.98 0.1828 0.000 85 90 -0.20059 86 90 0.63224 86 91 -0.17826 89 92 -0.12109 9 Singlet-A 5.4784 226.32 0.0035 0.000 84 90 0.64616 84 91 -0.20557 85 90 -0.14220 10 Singlet-A 5.5954 221.58 0.1169 0.000 84 90 0.15631 85 90 0.60164 86 90 0.11798 86 91 -0.13592 89 92 -0.17613 PT35375S Mon Dec 13 19:56:42 2021 GINC-DEPAZ20 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2076195 RMSD=2.089e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8579755154 1.9578386656 0.3017988092 0 -2.7869788595 -2.7056518459 -0.6507451105 0 -0.7423351245 -2.2835244437 -1.2477470636 0 -1.1805193364 -2.8710388212 0.797967432 0 2.2172648057 1.1885480282 -1.962137621 0 2.7482476158 -0.8517469336 0.0874590591 0 0.5613707784 -0.4818797735 0.6758190442 0 4.521511395 -1.3713907542 1.3258468611 0 1.4564486647 -0.3820290704 -0.2236063744 0 1.2781912912 0.1807051204 -1.6241339164 0 1.9860205275 2.4731873581 -1.3401589801 0 -0.7113048045 0.0920167436 0.5143196807 0 2.6776496226 2.6258883694 0.010021781 0 -1.8243829753 -0.6770202012 0.132383863 0 -0.9050658562 1.4407466125 0.8340759191 0 -3.0953345915 -0.1061866244 0.0638644231 0 3.7773981006 -1.1610963611 -0.7996838293 0 2.4552858825 4.0281824609 0.5808106776 0 3.2694429874 -0.9902854947 1.3559816742 0 -1.6413098332 -2.1213599722 -0.2374482954 0 -2.1669901526 2.0166731007 0.7675273636 0 -3.25177753 1.2343026886 0.3848391574 0 4.8442745652 -1.489116522 -0.0224659151 0 0.2544591999 0.5468846989 -1.7291973767 0 1.418720557 -0.6365489789 -2.3359473077 0 0.9067531408 2.6409635188 -1.2472369665 0 2.3832781004 3.2071274806 -2.0456898237 0 2.2978547861 1.8840441783 0.7167564967 0 3.7469141872 2.4295696957 -0.118307011 0 -0.051624631 2.0374715183 1.1300324875 0 -3.9453765897 -0.7009150133 -0.2398783288 0 3.6483096197 -1.1361441072 -1.8668722566 0 1.3895382197 4.2232469226 0.7378089753 0 2.9617022261 4.1437004856 1.5424784439 0 2.8405155519 4.7971808477 -0.0962931793 0 2.6860122808 -0.7784596332 2.2359864393 0 -2.3003960887 3.0632846508 1.0096367685 0 5.8247125452 -1.8009267072 -0.3449813435 Gaussian 16 13-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 scrf=(smd,Solvent=Water) 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/water/CONF8/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF8 water 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 2161.3603532579 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 -0.0445623513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.190810 0.000000 6.109726 2.171444 0.000000 6.089986 2.169524 2.173045 0.000000 7.468349 6.475106 4.617886 5.970206 0.000000 8.111371 5.883931 4.002116 4.474100 2.940339 0.000000 5.954950 4.232775 2.940354 2.959254 3.534279 2.294646 0.000000 10.005359 7.687730 5.929878 5.919523 4.761689 2.224432 4.110533 0.000000 6.754479 4.856784 3.082077 3.767278 2.463340 1.409305 1.272832 3.574108 0.000000 6.672328 5.079779 3.208835 4.607057 1.418398 2.481244 2.498526 4.650862 1.519843 0.000000 7.057046 7.076524 5.484412 6.569575 1.445901 3.697874 3.850483 5.321380 3.111173 2.416017 0.000000 4.552069 3.673248 2.957877 3.013356 3.988952 3.611288 1.405398 5.493861 2.338463 2.922147 4.047793 0.000000 7.570804 7.663165 6.113969 6.761844 2.483408 3.479214 3.818396 4.594503 3.254763 3.256972 1.524682 4.261436 0.000000 4.021675 2.378072 2.378328 2.381445 4.919581 4.576188 2.454633 6.494373 3.313247 3.667017 5.158620 1.405787 5.585022 0.000000 4.021964 4.789458 4.269738 4.320726 4.198972 4.377175 2.423216 6.131696 3.165115 3.520953 3.761863 1.399593 3.862574 2.412976 0.000000 2.724650 2.713479 3.463774 3.442359 5.831358 5.890999 3.726544 7.823662 4.569186 4.696741 5.868954 2.434295 6.387056 1.394942 2.789893 0.000000 9.247199 6.745286 4.678525 5.482457 3.050597 1.393510 3.602954 2.261815 2.515078 2.954011 4.087685 4.842040 4.025708 5.699389 5.600377 7.006640 0.000000 7.605785 8.622215 7.307944 7.801634 3.819262 4.913546 4.892505 5.829216 4.592900 4.588073 2.515620 5.052239 1.530253 6.376173 4.248639 6.940434 5.530132 0.000000 8.709631 6.606790 4.954416 4.863207 4.106618 1.378400 2.838090 1.309131 2.480327 3.770596 4.572963 4.210241 3.903657 5.248084 4.858892 6.554509 2.221281 5.142836 0.000000 5.222795 1.350840 1.362041 1.358835 5.368300 4.581015 2.893744 6.402086 3.552685 3.968109 5.956791 2.515770 6.422696 1.502135 3.791942 2.503178 5.531782 7.434280 5.285248 0.000000 2.731623 4.969531 4.958092 4.986359 5.230540 5.731482 3.700693 7.518427 4.457065 4.578220 4.679556 2.426404 4.941204 2.788686 1.388731 2.421466 6.920269 5.044449 6.240423 4.290645 0.000000 1.763596 4.100209 4.619280 4.616775 5.951539 6.359272 4.191665 8.252221 5.014990 5.066227 5.651989 2.788473 6.102057 2.398821 2.398226 1.387231 7.519996 6.357259 6.958321 3.773767 1.391157 0.000000 10.301471 7.753110 5.774306 6.235460 4.222960 2.193548 4.454817 1.391396 3.569799 4.250952 5.060216 5.801085 4.650654 6.719708 6.509430 8.059612 1.360107 6.042499 2.151521 6.519874 7.878609 8.551548 0.000000 5.679148 4.581746 3.039179 4.486416 2.078124 3.387535 2.633753 5.587559 2.138800 1.092316 2.619217 2.484547 3.635793 3.047132 2.951924 3.855216 4.023965 4.722204 4.579449 3.597052 3.775888 4.151553 5.303267 0.000000 7.285977 4.980863 2.926922 4.644396 2.026915 2.772517 3.135236 4.855516 2.127954 1.092855 3.314194 3.632057 4.210935 4.075784 4.445693 5.139754 2.863322 5.598363 4.144954 3.996517 5.434010 5.719818 4.220603 1.767531 0.000000 6.008183 6.525776 5.193272 6.238729 2.082795 4.167918 3.683692 5.982159 3.238591 2.516523 1.096176 3.495472 2.171866 4.513477 3.009165 5.028173 4.785036 2.768409 5.054208 5.494727 3.727856 4.683561 5.836240 2.245649 3.491345 0.000000 7.714090 7.977367 6.368157 7.598101 2.027117 4.599781 4.933025 6.074712 4.130502 3.249332 1.092820 5.082716 2.156489 6.126583 4.714484 6.741177 4.751577 2.752784 5.474937 6.918080 5.480540 6.446190 5.674914 3.421831 3.973471 1.771495 0.000000 7.168231 6.985049 5.520023 5.892071 2.768878 2.843136 2.935072 3.989172 2.593711 3.069340 2.162228 3.508188 1.092726 4.888086 3.235580 5.785653 3.709652 2.154204 3.100704 5.698314 4.467103 5.597388 4.290561 3.456320 4.055276 2.522967 3.064140 0.000000 8.628044 8.327409 6.606228 7.294903 2.698087 3.436090 4.388036 4.139189 3.628003 3.663263 2.143728 5.073469 1.094685 6.383815 4.850332 7.299289 3.654872 2.170860 3.754586 7.053943 5.994118 7.117830 4.070563 4.282139 4.442915 3.063607 2.485740 1.759177 0.000000 4.877840 5.757652 4.980153 5.047588 3.928110 4.156179 2.632338 5.707211 3.156043 3.577908 3.231670 2.144545 3.008255 3.392114 1.082605 3.872487 5.349398 3.247949 4.499762 4.657573 2.146302 3.382510 6.142874 3.238940 4.617934 2.633268 4.169180 2.390479 4.017585 0.000000 2.862730 2.351524 3.712132 3.664832 6.671911 6.703320 4.604047 8.636505 5.411254 5.475315 6.816672 3.414202 7.415831 2.153547 3.870863 1.080987 7.756700 8.000398 7.394872 2.706731 3.400413 2.148585 8.827599 4.627493 5.759443 5.977130 7.654124 6.824595 8.305784 4.953455 0.000000 9.307672 6.734631 4.580127 5.781766 2.731512 2.170347 4.052472 3.318325 2.841349 2.722219 4.008479 5.117098 4.314835 5.844500 5.888015 7.089802 1.075257 5.838213 3.248323 5.621899 7.120255 7.635471 2.226377 3.790747 2.332530 4.708144 4.527283 4.197666 3.972596 5.722131 7.778213 0.000000 6.659850 8.208594 7.129193 7.545708 4.145388 5.293827 4.777857 6.438557 4.705036 4.683302 2.781448 4.640103 2.177260 5.891388 3.607878 6.269951 6.087439 1.094768 5.576477 7.098676 4.185540 5.531744 6.718952 4.570576 5.750343 2.584010 3.125361 2.509452 3.083413 2.647339 7.325610 6.372557 0.000000 8.213686 9.207127 7.925558 8.180395 4.644292 5.207412 5.282867 5.735518 5.085968 5.344808 3.471623 5.564551 2.175514 6.937891 4.770712 7.545564 5.855933 1.092981 5.146581 7.975390 5.606093 6.957877 6.141804 5.565080 6.346161 3.776711 3.753225 2.495708 2.512570 3.699520 8.622925 6.322330 1.767914 0.000000 8.215054 9.395138 8.018669 8.704597 4.109994 5.652669 5.801650 6.549771 5.362468 5.107544 2.770976 5.926790 2.179986 7.195863 5.114745 7.700843 6.072362 1.094637 5.982295 8.244567 5.792454 7.074010 6.598336 5.236323 6.046732 3.116630 2.556850 3.072767 2.535276 4.181429 8.734873 6.244344 1.769311 1.768416 0.000000 8.254705 6.480812 5.114214 4.625673 4.659731 2.150678 2.652581 2.132833 2.778233 4.219299 4.883852 3.906869 4.067502 4.977861 4.448154 6.212410 3.248512 5.088875 1.076880 5.162071 5.789713 6.537225 3.203707 4.836494 4.746446 5.195292 5.857414 3.089928 4.118211 4.080105 7.078929 4.229350 5.379819 4.978415 6.045756 0.000000 2.874762 6.022812 6.009301 6.042774 5.723228 6.454974 4.568297 8.142773 5.244517 5.296442 4.923731 3.405728 5.096223 3.871181 2.147184 3.401758 7.619621 4.871492 6.897427 5.373096 1.082502 2.154222 8.534396 4.512291 6.222020 3.944317 5.593971 4.756080 6.184158 2.474623 4.293769 7.829215 3.877502 5.398231 5.537007 6.413049 0.000000 11.343124 8.664482 6.646353 7.178074 4.956393 3.248474 5.521294 2.162059 4.594533 5.121909 5.830436 6.858656 5.443044 7.745948 7.562310 9.088814 2.192632 6.796223 3.174873 7.473669 8.926313 9.598329 1.078193 6.201290 4.973177 6.688107 6.310031 5.210089 4.718657 7.172190 9.832381 2.737666 7.558695 6.862793 7.245847 4.190259 9.566239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308820 0.1621372 0.1237307 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= 1.36D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.77D-07 NBFU= 1036 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= 1154 1154 1154 1154 1154 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21185943492 -1580.28735462889 -0.075495193967 -1580.28731654211 0.000038086775 -1580.28794482398 -0.000628281871 -1580.28798291440 -0.000038090416 -1580.28798649163 -0.000003577232 -1580.28798773831 -0.000001246674 -1580.28798777446 -0.000000036155 -1580.28798778159 -0.000000007133 -1580.28798778184 -0.000000000244 -1580.28798778179 0.000000000048 -1580.28798778241 -0.000000000617 -1580.28798778 12 1.574474332793e+03 -8.037862679766e+03 2.721774645959e+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. PT39001.800S Mon Dec 13 20:23:52 2021 GINC-DEPAZ20 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2879878 RMSD=3.062e-09 Dipole=-0.591308,2.0833834,-1.0994702 Quadrupole=-11.2813217,6.3281791,4.9531426,5.1692976,-8.0891724,6.6030607 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8579755154 1.9578386656 0.3017988092 0 -2.7869788595 -2.7056518459 -0.6507451105 0 -0.7423351245 -2.2835244437 -1.2477470636 0 -1.1805193364 -2.8710388212 0.797967432 0 2.2172648057 1.1885480282 -1.962137621 0 2.7482476158 -0.8517469336 0.0874590591 0 0.5613707784 -0.4818797735 0.6758190442 0 4.521511395 -1.3713907542 1.3258468611 0 1.4564486647 -0.3820290704 -0.2236063744 0 1.2781912912 0.1807051204 -1.6241339164 0 1.9860205275 2.4731873581 -1.3401589801 0 -0.7113048045 0.0920167436 0.5143196807 0 2.6776496226 2.6258883694 0.010021781 0 -1.8243829753 -0.6770202012 0.132383863 0 -0.9050658562 1.4407466125 0.8340759191 0 -3.0953345915 -0.1061866244 0.0638644231 0 3.7773981006 -1.1610963611 -0.7996838293 0 2.4552858825 4.0281824609 0.5808106776 0 3.2694429874 -0.9902854947 1.3559816742 0 -1.6413098332 -2.1213599722 -0.2374482954 0 -2.1669901526 2.0166731007 0.7675273636 0 -3.25177753 1.2343026886 0.3848391574 0 4.8442745652 -1.489116522 -0.0224659151 0 0.2544591999 0.5468846989 -1.7291973767 0 1.418720557 -0.6365489789 -2.3359473077 0 0.9067531408 2.6409635188 -1.2472369665 0 2.3832781004 3.2071274806 -2.0456898237 0 2.2978547861 1.8840441783 0.7167564967 0 3.7469141872 2.4295696957 -0.118307011 0 -0.051624631 2.0374715183 1.1300324875 0 -3.9453765897 -0.7009150133 -0.2398783288 0 3.6483096197 -1.1361441072 -1.8668722566 0 1.3895382197 4.2232469226 0.7378089753 0 2.9617022261 4.1437004856 1.5424784439 0 2.8405155519 4.7971808477 -0.0962931793 0 2.6860122808 -0.7784596332 2.2359864393 0 -2.3003960887 3.0632846508 1.0096367685 0 5.8247125452 -1.8009267072 -0.3449813435