Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization triflumizole_E CONF70 water EM64L-G16RevC.01 12-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-2950822/Gau-12849.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950822/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF70/opt- #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 CONF70 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 1.7295 1.3369 1.3433 1.3343 1.3975 1.4179 1.3951 1.3819 1.3703 1.2649 1.3911 1.2961 1.3766 1.5151 1.0929 1.0948 1.5127 1.0982 1.0983 1.3998 1.3924 1.5215 1.0932 1.0922 1.388 1.4974 1.3828 1.0818 1.3831 1.0807 1.3525 1.0749 1.0898 1.0901 1.0915 1.0761 1.3846 1.0811 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.9963 125.6951 127.8256 106.4586 122.4509 105.6283 117.0391 116.4204 126.5246 112.946 107.5569 111.5491 108.7236 108.8424 107.0104 109.0391 109.9213 110.8264 110.2847 109.552 107.205 121.1406 119.97 118.7161 113.7672 109.3733 107.0522 110.3292 109.7693 106.2296 120.454 119.5553 119.9907 121.0276 119.419 119.5515 119.5616 120.8346 119.6038 105.4225 122.5777 131.9994 112.0462 110.7962 111.2363 107.3176 107.7468 107.4864 111.7587 123.4461 124.7905 106.6971 106.8852 112.1121 106.6369 111.7975 112.3329 119.3808 119.8316 120.7876 119.3557 119.7879 120.8561 110.7304 121.7068 127.5626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69.89 -170.1387 -53.0841 176.8315 55.8235 -62.5015 6.9336 -174.4191 -171.1839 7.4634 -178.6416 1.563 -0.192 -179.9874 178.3544 -0.8899 -0.0516 -179.2958 -177.9201 3.5875 -98.3088 86.5366 0.2682 179.5003 -0.397 179.7153 52.629 -66.6704 177.0951 -128.8704 111.8303 -4.4043 -62.0346 61.8306 176.5227 58.7511 -177.3837 -62.6916 176.5202 -59.6146 55.0774 -175.8871 4.1542 -0.6731 179.3681 176.0036 -3.49 0.7321 -178.7615 63.1347 -177.0416 -57.5415 -60.2111 59.6126 179.1126 -176.9472 -57.1235 62.3766 0.2694 -179.6698 -179.7721 0.2887 -61.0479 58.7203 178.5646 118.9932 -121.2386 -1.3943 -0.3823 179.717 179.1107 -0.7901 179.8952 0.0927 -0.1649 -179.9674 0.3638 -179.7567 -179.8683 0.0112 -179.8402 -0.0385 0.0596 179.8612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2144.5093051689 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= 1.31D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.96D-07 NBFU= 602 Berny optimization. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00435 0.00547 0.00792 0.00906 0.01144 0.01573 0.01689 0.01754 0.01909 0.02098 0.02147 0.02250 0.02261 0.02277 0.02292 0.02298 0.02303 0.02315 0.02454 0.02522 0.02569 0.03053 0.03507 0.03603 0.04488 0.04962 0.05366 0.05567 0.05617 0.05633 0.06625 0.07530 0.08570 0.10518 0.10943 0.11337 0.11801 0.12349 0.13715 0.14398 0.15699 0.15982 0.15998 0.16000 0.16000 0.16001 0.16011 0.16033 0.16089 0.20967 0.21730 0.21951 0.22221 0.22438 0.23348 0.23731 0.24448 0.24610 0.24936 0.24984 0.24993 0.25006 0.25071 0.25411 0.25687 0.27728 0.28454 0.29330 0.30307 0.31024 0.31582 0.33567 0.33882 0.33971 0.34288 0.34452 0.34554 0.34610 0.34705 0.34824 0.35057 0.35694 0.35851 0.35863 0.36070 0.36281 0.36655 0.37427 0.40126 0.43340 0.43565 0.44641 0.45762 0.46650 0.46786 0.47069 0.47718 0.48207 0.48592 0.49957 0.51693 0.54568 0.56640 0.57283 0.59496 0.65606 0.83779 -5.46539747e-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 3.33260 2.56788 2.57409 2.55286 2.67879 2.72615 2.66160 2.63453 2.60948 2.40517 2.65582 2.47286 2.63088 2.87749 2.06374 2.06515 2.86750 2.07403 2.07282 2.65807 2.64389 2.89131 2.07009 2.06967 2.63597 2.83938 2.62465 2.04563 2.62105 2.04265 2.56807 2.03174 2.06544 2.06637 2.06911 2.03364 2.62874 2.04580 2.03772 1.98021 2.20638 2.21911 1.85763 2.12434 1.84172 2.05087 2.02301 2.20929 1.96595 1.87126 1.93843 1.90052 1.89677 1.88906 1.89789 1.90099 1.91018 1.93784 1.92955 1.88709 2.12070 2.08942 2.07018 1.98111 1.89866 1.87071 1.92671 1.91911 1.86304 2.10696 2.09189 2.08425 2.11196 2.07591 2.09527 2.07967 2.10066 2.10285 1.84340 2.12738 2.31239 1.94375 1.93609 1.93403 1.88130 1.88289 1.88342 1.95014 2.13964 2.19339 1.84994 1.85652 1.96395 1.85519 1.96015 1.96920 2.08114 2.09713 2.10492 2.08025 2.08658 2.11636 1.93189 2.12149 2.22981 1.20014 -2.99269 -0.93216 3.08207 0.96807 -1.09168 0.16041 -2.98566 -2.96746 0.16965 -3.13069 0.01717 -0.00050 -3.13583 3.12745 -0.00810 -0.00263 -3.13818 -3.09305 0.05356 -1.67424 1.55002 0.00453 3.13986 -0.00488 3.13455 0.98800 -1.08536 -3.13957 -2.15855 2.05129 -0.00292 -1.12204 1.03032 3.03866 0.96919 3.12155 -1.15330 3.06366 -1.06716 0.94118 -3.07300 0.08237 -0.01320 -3.14101 3.07676 -0.07468 0.01545 -3.13599 1.08155 -3.10619 -1.01452 -1.05537 1.04008 3.13175 -3.10640 -1.01095 1.08072 0.00467 -3.13326 3.13254 -0.00538 -1.08216 1.00370 3.10011 2.07303 -2.12429 -0.02788 -0.00909 3.13106 -3.14073 -0.00058 -3.13977 0.00196 -0.00185 3.13988 0.00328 -3.13598 3.13766 -0.00160 -3.14126 0.00020 0.00179 -3.13994 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00012 -0.00013 -0.00016 -0.00015 -0.00014 -0.00015 -0.00046 -0.00045 -0.00039 -0.00038 0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00006 0.00009 -0.00000 -0.00007 -0.00009 -0.00001 0.00002 -0.00010 -0.00001 0.00008 0.00006 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00010 -0.00005 -0.00006 -0.00006 0.00004 0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 3.33264 2.56786 2.57409 2.55287 2.67882 2.72618 2.66158 2.63454 2.60948 2.40519 2.65583 2.47283 2.63088 2.87746 2.06374 2.06515 2.86750 2.07402 2.07281 2.65808 2.64388 2.89131 2.07009 2.06967 2.63599 2.83936 2.62466 2.04563 2.62104 2.04265 2.56806 2.03174 2.06544 2.06637 2.06910 2.03364 2.62873 2.04579 2.03772 1.98023 2.20637 2.21913 1.85762 2.12438 1.84173 2.05089 2.02301 2.20927 1.96598 1.87124 1.93840 1.90051 1.89680 1.88906 1.89787 1.90097 1.91017 1.93785 1.92956 1.88711 2.12070 2.08942 2.07019 1.98112 1.89865 1.87073 1.92671 1.91910 1.86303 2.10694 2.09191 2.08425 2.11197 2.07591 2.09527 2.07967 2.10066 2.10285 1.84340 2.12738 2.31238 1.94376 1.93609 1.93403 1.88129 1.88289 1.88342 1.95014 2.13966 2.19337 1.84994 1.85653 1.96397 1.85519 1.96015 1.96918 2.08113 2.09713 2.10493 2.08023 2.08657 2.11638 1.93188 2.12148 2.22983 1.20001 -2.99281 -0.93232 3.08192 0.96793 -1.09183 0.15995 -2.98611 -2.96785 0.16927 -3.13067 0.01720 -0.00054 -3.13586 3.12748 -0.00816 -0.00255 -3.13818 -3.09313 0.05347 -1.67425 1.55004 0.00443 3.13985 -0.00480 3.13462 0.98810 -1.08524 -3.13945 -2.15842 2.05142 -0.00280 -1.12211 1.03025 3.03859 0.96910 3.12146 -1.15339 3.06361 -1.06722 0.94112 -3.07296 0.08239 -0.01318 -3.14102 3.07673 -0.07470 0.01544 -3.13598 1.08160 -3.10614 -1.01448 -1.05531 1.04013 3.13180 -3.10633 -1.01088 1.08078 0.00465 -3.13328 3.13255 -0.00538 -1.08216 1.00371 3.10010 2.07301 -2.12431 -0.02791 -0.00910 3.13105 -3.14075 -0.00061 -3.13978 0.00196 -0.00185 3.13989 0.00326 -3.13599 3.13763 -0.00162 -3.14124 0.00021 0.00181 -3.13993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001497 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.874623e-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 1.7635 1.3589 1.3621 1.3509 1.4176 1.4426 1.4085 1.3941 1.3809 1.2728 1.4054 1.3086 1.3922 1.5227 1.0921 1.0928 1.5174 1.0975 1.0969 1.4066 1.3991 1.53 1.0954 1.0952 1.3949 1.5025 1.3889 1.0825 1.387 1.0809 1.359 1.0751 1.093 1.0935 1.0949 1.0762 1.3911 1.0826 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4577 126.4165 127.1457 106.4341 121.716 105.5227 117.5063 115.9102 126.5829 112.6409 107.2151 111.0636 108.8917 108.6771 108.2354 108.741 108.9186 109.4453 111.0303 110.5548 108.1225 121.5074 119.7151 118.6123 113.5095 108.785 107.184 110.3925 109.9569 106.7443 120.7202 119.8562 119.4189 121.0066 118.9406 120.0503 119.1565 120.3588 120.4843 105.6189 121.8899 132.49 111.3689 110.9297 110.8116 107.7904 107.8814 107.9121 111.7345 122.5924 125.672 105.9936 106.3709 112.5263 106.2944 112.3084 112.8267 119.2406 120.1566 120.6028 119.1894 119.5522 121.2584 110.6889 121.5523 127.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 68.7628 -171.4683 -53.4089 176.5894 55.4664 -62.5487 9.1908 -171.066 -170.023 9.7203 -179.3755 0.9837 -0.0289 -179.6697 179.1895 -0.4642 -0.1509 -179.8045 -177.2189 3.0687 -95.9269 88.8098 0.2597 179.9005 -0.2794 179.5966 56.608 -62.1864 -179.8839 -123.6756 117.53 -0.1675 -64.2882 59.0331 174.1024 55.5302 178.8515 -66.0791 175.535 -61.1437 53.9257 -176.0702 4.7192 -0.7562 -179.9668 176.2852 -4.2789 0.885 -179.679 61.9681 -177.9716 -58.1278 -60.4681 59.5922 179.436 -177.9837 -57.9234 61.9204 0.2675 -179.5223 179.4815 -0.3083 -62.0032 57.508 177.6232 118.7759 -121.7129 -1.5977 -0.521 179.3963 -179.9508 -0.0335 -179.8954 0.1124 -0.1059 179.9019 0.1882 -179.6782 179.7746 -0.0918 -179.9807 0.0114 0.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412936768 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 6.030962 0.000000 6.052497 2.150289 0.000000 5.151434 2.145730 2.147384 0.000000 7.503190 5.891689 4.602471 6.463411 0.000000 8.050270 4.301676 3.878976 5.733401 2.907074 0.000000 5.898234 2.897315 2.921580 4.183154 3.498924 2.269542 0.000000 10.251227 6.036584 5.583492 7.539720 4.145359 2.207758 4.454456 0.000000 6.706709 3.679973 3.040560 4.791673 2.428817 1.395119 1.264912 3.555180 0.000000 6.631310 4.565699 3.220661 5.072820 1.397458 2.474418 2.485273 4.206142 1.515058 0.000000 7.217423 6.457046 5.470893 7.095887 1.417874 3.553621 3.741332 4.893107 2.993255 2.361114 0.000000 4.509356 2.966231 2.946047 3.643241 3.995659 3.582790 1.391070 5.787924 2.328815 2.914330 4.049981 0.000000 8.480053 7.925610 6.872436 8.569350 2.387072 4.612656 5.187383 5.419361 4.354717 3.670039 1.512737 5.554204 0.000000 3.983892 2.352993 2.353785 2.353942 4.920619 4.498142 2.430723 6.630908 3.278559 3.652874 5.190210 1.399783 6.697715 0.000000 3.982630 4.263338 4.254902 4.755698 4.244943 4.397816 2.410207 6.567486 3.175854 3.518545 3.835695 1.392418 5.236250 2.402327 0.000000 2.692488 3.417992 3.433942 2.698567 5.851534 5.819137 3.695740 7.977116 4.533883 4.678488 5.960825 2.419807 7.422627 1.388006 2.772450 0.000000 8.652128 4.432751 4.631427 6.231952 4.199335 1.381871 2.779760 2.245538 2.470960 3.794745 4.611624 4.164141 5.584629 5.075140 4.954539 6.410935 0.000000 8.881127 8.720406 7.358994 9.056805 2.947067 5.642025 6.186719 6.350976 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6.161360 1.075150 7.370404 3.246731 4.900747 5.965929 6.605594 2.230817 4.739527 4.904042 5.571069 4.168716 5.848203 6.417170 4.389367 6.968852 0.000000 8.881255 8.492228 6.906512 8.661825 2.705591 5.509106 6.136716 6.156446 5.151534 3.945765 2.838999 6.353780 2.180417 7.174298 6.245112 7.801505 6.703156 1.092985 5.169357 7.719748 6.948371 7.686612 7.010172 4.208213 4.204748 3.156910 3.852529 2.529030 3.080538 5.889167 8.574178 7.359541 0.000000 9.575637 9.765376 8.378795 10.046964 3.968582 6.586858 7.154722 7.149204 6.293865 5.305524 3.492861 7.333204 2.175296 8.309255 6.934073 8.846424 7.599300 1.093475 6.323198 9.048022 7.559963 8.492866 7.877841 5.770060 5.508861 3.782794 4.318589 2.517251 2.500127 6.367448 9.701858 8.170670 1.766529 0.000000 7.923831 8.709526 7.290796 8.738894 3.374637 6.225546 6.270460 7.293368 5.571598 4.440392 2.802140 6.158453 2.174907 6.996340 5.687078 7.359562 7.355009 1.094925 6.242867 7.844921 6.119510 6.948156 7.906441 4.995214 4.321857 2.589556 3.786566 3.081710 2.524396 5.297002 8.172264 7.799397 1.768724 1.769466 0.000000 9.258200 5.823622 4.604893 6.757202 2.570085 2.160062 4.057332 2.124359 2.819345 2.655999 3.781150 5.101713 4.414426 5.832224 5.857924 7.063773 3.252820 5.011291 1.076155 5.640480 7.079070 7.595859 3.199887 2.332665 3.733562 4.587317 3.892863 3.997296 5.357051 5.692456 7.755892 4.231237 4.436103 5.757600 5.682559 0.000000 2.875787 6.034170 6.021315 6.022635 5.746575 6.522344 4.570775 8.666175 5.284011 5.328547 4.934768 3.405888 6.013661 3.871155 2.147505 3.401386 7.077083 6.667056 7.643172 5.373640 1.082590 2.154158 8.353139 6.249623 4.530170 4.094069 4.726195 6.866006 5.785918 2.474834 4.293029 6.661443 7.156426 7.530689 6.095645 7.781460 0.000000 10.939549 6.382576 6.587433 8.265997 5.838857 3.248520 5.017769 2.161505 4.586719 5.701340 6.305866 6.415882 6.933187 7.305818 7.144577 8.662075 2.191843 8.133353 3.173630 7.042826 8.520706 9.183509 1.078316 5.820430 6.635990 7.179146 5.636357 6.284513 7.405405 6.772211 9.411155 2.746127 7.955966 8.722980 8.856912 4.184126 9.180274 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969178 0.1578009 0.1176168 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2128.2057273262 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 -0.0411296364 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 2131.7921016485 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 -0.0414858066 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 2132.6902088951 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 -0.0414938713 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 2132.5468462603 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 -0.0414862151 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 2132.8762581768 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 -0.0415041377 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 2133.0313323726 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 -0.0415011736 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 2133.0700937001 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 -0.0415010569 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 2133.1805287771 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 -0.0415055146 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 2133.2256714325 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 -0.0415075236 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 2133.2647579717 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 -0.0415099777 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 2133.2894569810 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 -0.0415115057 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= 1.39D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.64D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69478503783 -1579.89268232705 -0.197897289224 -1580.16963342250 -0.276951095448 -1580.19326722882 -0.023633806317 -1580.20406417162 -0.010796942798 -1580.20454557761 -0.000481405993 -1580.20460759439 -0.000062016776 -1580.20461390271 -0.000006308322 -1580.20461420714 -0.000000304435 -1580.20461427652 -0.000000069373 -1580.20461428074 -0.000000004221 -1580.20461428127 -0.000000000535 -1580.20461428139 -0.000000000120 -1580.20461428125 0.000000000142 -1580.20461428127 -0.000000000016 -1580.20461428 15 1.575509138611e+03 -8.004743973529e+03 2.704552129716e+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. -8.39830799e-01 2.10043530e+00 -5.86732271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014229924 0.005824336 0.001806380 0.005108652 -0.012100518 -0.012019464 0.012383581 -0.000762556 0.010709379 -0.012083792 -0.007816645 0.007505305 0.009312956 0.001667661 0.007205573 -0.001740582 0.001218007 0.000824141 -0.002027344 -0.004373331 -0.007702384 0.015590111 -0.004204246 0.001557183 -0.000363974 0.002201472 0.005428927 -0.009507388 -0.007064907 0.004541517 -0.002420697 0.009520119 -0.008861049 -0.001286658 0.001460363 0.000224832 0.001576328 0.001116982 -0.001794787 -0.001383112 0.000735294 -0.000710889 0.002161327 0.003928201 -0.003529286 -0.004345933 -0.002707953 0.002680336 -0.003486890 -0.003086964 -0.009628172 0.000800632 0.002003170 0.002680188 -0.000605906 0.006730809 0.015116553 -0.004896292 0.014125339 -0.002818451 0.000531240 0.004586198 -0.002234420 0.007068829 -0.003251151 -0.000484149 0.003779176 -0.006956995 -0.010908527 0.001333510 -0.000866192 -0.000483575 0.000523051 0.000395274 -0.001050674 -0.000827458 -0.000781037 0.001411820 -0.000135241 -0.002247575 0.000347029 0.001095601 -0.001618978 0.000056170 -0.000514716 0.001549001 -0.001430565 0.001404369 -0.000123895 0.000379853 0.000506558 -0.001251220 0.000421480 -0.000356321 0.000515133 0.000486029 0.000166059 -0.002191557 0.000982937 0.001784781 0.001764967 0.000004309 -0.002422721 0.000591055 0.000180705 -0.002017547 0.000705803 -0.000184578 -0.000733750 0.001025626 -0.000231903 0.000259484 -0.000259089 -0.000477774 0.015590111 0.005115182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20858375696 -1580.20858453552 -0.000000778556 -1580.20858453975 -0.000000004229 -1580.20858454626 -0.000000006512 -1580.20858454653 -0.000000000272 -1580.20858454677 -0.000000000236 -1580.20858454664 0.000000000127 -1580.20858454681 -0.000000000173 -1580.20858455 8 1.574848126570e+03 -7.981765465567e+03 2.693450760214e+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) PT90263.700S Sun Dec 12 14:32:10 2021 -9.54370509e-01 2.10323522e+00 -6.60783691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2085845 3.805E-9 6.659E-6 -17.5623059,6.3076174,11.2546885,6.160455,-2.1721405,-2.5239862 C01 [X(C15H15Cl1F3N3O1)] -0.9538535 2.1732743 -0.3716165 -0.000010218 -0.000000930 0.000006866 0.000000215 0.000006499 0.000002898 0.000000411 -0.000001087 -0.000006598 0.000006037 -0.000000229 -0.000004571 0.000003726 -0.000004323 0.000014087 0.000003110 0.000014837 0.000007346 -0.000005010 0.000003255 -0.000002589 -0.000006690 0.000017919 0.000000245 0.000012142 -0.000003546 0.000002246 0.000000548 -0.000008711 -0.000020192 -0.000002147 0.000015809 -0.000013509 -0.000009583 0.000010043 -0.000003293 -0.000009002 -0.000002077 0.000004102 0.000013121 -0.000016243 0.000005160 0.000007180 -0.000005467 0.000003537 -0.000010306 0.000004540 0.000000243 -0.000004505 -0.000001273 -0.000005620 -0.000002819 -0.000001153 0.000002075 0.000008000 -0.000009147 -0.000010860 0.000004418 -0.000018454 -0.000001402 -0.000012141 0.000005635 0.000002744 0.000012508 -0.000011056 0.000003156 0.000001783 0.000000204 -0.000011822 0.000001223 -0.000004669 0.000000004 0.000000592 -0.000000849 0.000005077 -0.000000679 -0.000003121 0.000005038 -0.000002333 0.000001234 0.000003075 -0.000001611 0.000002562 0.000000573 0.000000038 0.000003098 0.000003460 -0.000002607 0.000002033 0.000001661 0.000001851 -0.000004628 0.000001491 0.000001493 0.000004868 -0.000004816 0.000000102 -0.000000304 0.000002810 -0.000002252 0.000000674 0.000004653 -0.000001253 -0.000001209 0.000004862 0.000004274 0.000000406 -0.000002714 -0.000001332 -0.000001467 0.000006637 0.000001714 0.000006330 -0.000006059 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization triflumizole_E CONF70 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 CONF70 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/CONF70/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 1.7635 1.3589 1.3621 1.3509 1.4176 1.4426 1.4085 1.3941 1.3809 1.2728 1.4054 1.3086 1.3922 1.5227 1.0921 1.0928 1.5174 1.0975 1.0969 1.4066 1.3991 1.53 1.0954 1.0952 1.3949 1.5025 1.3889 1.0825 1.387 1.0809 1.359 1.0751 1.093 1.0935 1.0949 1.0762 1.3911 1.0826 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4577 126.4165 127.1457 106.4341 121.716 105.5227 117.5063 115.9102 126.5829 112.6409 107.2151 111.0636 108.8917 108.6771 108.2354 108.741 108.9186 109.4453 111.0303 110.5548 108.1225 121.5074 119.7151 118.6123 113.5095 108.785 107.184 110.3925 109.9569 106.7443 120.7202 119.8562 119.4189 121.0066 118.9406 120.0503 119.1565 120.3588 120.4843 105.6189 121.8899 132.49 111.3689 110.9297 110.8116 107.7904 107.8814 107.9121 111.7345 122.5924 125.672 105.9936 106.3709 112.5263 106.2944 112.3084 112.8267 119.2406 120.1566 120.6028 119.1894 119.5522 121.2584 110.6889 121.5523 127.7587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 68.7628 -171.4683 -53.4089 176.5894 55.4664 -62.5487 9.1908 -171.066 -170.023 9.7203 -179.3755 0.9837 -0.0289 -179.6697 179.1895 -0.4642 -0.1509 -179.8045 -177.2189 3.0687 -95.9269 88.8098 0.2597 179.9005 -0.2794 179.5966 56.608 -62.1864 -179.8839 -123.6756 117.53 -0.1675 -64.2882 59.0331 174.1024 55.5302 178.8515 -66.0791 175.535 -61.1437 53.9257 -176.0702 4.7192 -0.7562 -179.9668 176.2852 -4.2789 0.885 -179.679 61.9681 -177.9716 -58.1278 -60.4681 59.5922 179.436 -177.9837 -57.9234 61.9204 0.2675 -179.5223 179.4815 -0.3083 -62.0032 57.508 177.6232 118.7759 -121.7129 -1.5977 -0.521 179.3963 -179.9508 -0.0335 -179.8954 0.1124 -0.1059 179.9019 0.1882 -179.6782 179.7746 -0.0918 -179.9807 0.0114 0.1023 -179.9055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00293 0.00352 0.00471 0.00508 0.00627 0.00760 0.01006 0.01194 0.01334 0.01662 0.01774 0.01812 0.01966 0.02092 0.02327 0.02600 0.02645 0.02716 0.02785 0.03130 0.03464 0.03485 0.03767 0.04480 0.04497 0.04757 0.05110 0.05478 0.05883 0.05963 0.06291 0.07127 0.07633 0.09696 0.09835 0.10417 0.10719 0.10806 0.11153 0.11308 0.11974 0.11998 0.12113 0.12161 0.12522 0.13040 0.13957 0.14083 0.15455 0.15561 0.16690 0.18219 0.18990 0.19493 0.19668 0.20319 0.21022 0.21807 0.22226 0.22994 0.23320 0.23454 0.23523 0.23795 0.24020 0.24551 0.25172 0.27126 0.28647 0.28887 0.30572 0.30996 0.31436 0.31663 0.31967 0.32358 0.32608 0.32966 0.33251 0.33433 0.33721 0.33835 0.34170 0.34935 0.35274 0.36047 0.36214 0.36499 0.37130 0.37376 0.37917 0.38840 0.39047 0.39284 0.40495 0.42052 0.43363 0.44346 0.45414 0.46650 0.46695 0.48009 0.49645 0.50386 0.51412 0.57891 0.87200 Angle between quadratic step and forces= 72.68 degrees. 1 2 0.00037121 0.00000007 0.00000005 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 3.33260 2.56788 2.57409 2.55286 2.67879 2.72615 2.66160 2.63453 2.60948 2.40517 2.65582 2.47286 2.63088 2.87749 2.06374 2.06515 2.86750 2.07403 2.07282 2.65807 2.64389 2.89131 2.07009 2.06967 2.63597 2.83938 2.62465 2.04563 2.62105 2.04265 2.56807 2.03174 2.06544 2.06637 2.06911 2.03364 2.62874 2.04580 2.03772 1.98021 2.20638 2.21911 1.85763 2.12434 1.84172 2.05087 2.02301 2.20929 1.96595 1.87126 1.93843 1.90052 1.89677 1.88906 1.89789 1.90099 1.91018 1.93784 1.92955 1.88709 2.12070 2.08942 2.07018 1.98111 1.89866 1.87071 1.92671 1.91911 1.86304 2.10696 2.09189 2.08425 2.11196 2.07591 2.09527 2.07967 2.10066 2.10285 1.84340 2.12738 2.31239 1.94375 1.93609 1.93403 1.88130 1.88289 1.88342 1.95014 2.13964 2.19339 1.84994 1.85652 1.96395 1.85519 1.96015 1.96920 2.08114 2.09713 2.10492 2.08025 2.08658 2.11636 1.93189 2.12149 2.22981 1.20014 -2.99269 -0.93216 3.08207 0.96807 -1.09168 0.16041 -2.98566 -2.96746 0.16965 -3.13069 0.01717 -0.00050 -3.13583 3.12745 -0.00810 -0.00263 -3.13818 -3.09305 0.05356 -1.67424 1.55002 0.00453 3.13986 -0.00488 3.13455 0.98800 -1.08536 -3.13957 -2.15855 2.05129 -0.00292 -1.12204 1.03032 3.03866 0.96919 3.12155 -1.15330 3.06366 -1.06716 0.94118 -3.07300 0.08237 -0.01320 -3.14101 3.07676 -0.07468 0.01545 -3.13599 1.08155 -3.10619 -1.01452 -1.05537 1.04008 3.13175 -3.10640 -1.01095 1.08072 0.00467 -3.13326 3.13254 -0.00538 -1.08216 1.00370 3.10011 2.07303 -2.12429 -0.02788 -0.00909 3.13106 -3.14073 -0.00058 -3.13977 0.00196 -0.00185 3.13988 0.00328 -3.13598 3.13766 -0.00160 -3.14126 0.00020 0.00179 -3.13994 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00007 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00004 0.00001 0.00002 0.00001 -0.00004 0.00007 -0.00002 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00002 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2.06911 2.03364 2.62874 2.04579 2.03772 1.98021 2.20636 2.21915 1.85762 2.12438 1.84173 2.05090 2.02303 2.20925 1.96603 1.87124 1.93840 1.90049 1.89680 1.88904 1.89786 1.90096 1.91016 1.93787 1.92958 1.88711 2.12068 2.08942 2.07020 1.98113 1.89864 1.87075 1.92671 1.91910 1.86301 2.10693 2.09191 2.08426 2.11197 2.07591 2.09527 2.07968 2.10066 2.10284 1.84340 2.12739 2.31237 1.94377 1.93609 1.93403 1.88129 1.88289 1.88341 1.95014 2.13965 2.19337 1.84995 1.85654 1.96395 1.85520 1.96014 1.96918 2.08112 2.09713 2.10494 2.08023 2.08657 2.11638 1.93188 2.12148 2.22983 1.19996 -2.99287 -0.93240 3.08200 0.96800 -1.09174 0.15988 -2.98626 -2.96792 0.16913 -3.13067 0.01721 -0.00054 -3.13584 3.12746 -0.00814 -0.00256 -3.13816 -3.09311 0.05358 -1.67432 1.54996 0.00446 3.13984 -0.00483 3.13461 0.98816 -1.08519 -3.13937 -2.15845 2.05138 -0.00280 -1.12218 1.03017 3.03849 0.96901 3.12136 -1.15351 3.06355 -1.06728 0.94104 -3.07294 0.08240 -0.01315 -3.14100 3.07671 -0.07471 0.01541 -3.13600 1.08155 -3.10620 -1.01454 -1.05536 1.04008 3.13175 -3.10635 -1.01091 1.08075 0.00464 -3.13328 3.13255 -0.00537 -1.08225 1.00362 3.10002 2.07291 -2.12441 -0.02801 -0.00909 3.13104 -3.14076 -0.00063 -3.13978 0.00196 -0.00187 3.13987 0.00328 -3.13599 3.13762 -0.00165 -3.14123 0.00022 0.00183 -3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001879 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.527600e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.2894569810 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 -0.0415115057 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.089211 0.000000 6.108660 2.173007 0.000000 5.187377 2.169398 2.170948 0.000000 7.454864 5.910169 4.566313 6.427361 0.000000 8.118000 4.367182 3.891640 5.782879 2.948766 0.000000 5.956119 2.950155 2.949480 4.231931 3.497238 2.293364 0.000000 10.333230 6.130655 5.608817 7.610051 4.210328 2.226541 4.500023 0.000000 6.754822 3.705412 3.021672 4.801034 2.447436 1.408457 1.272764 3.583772 0.000000 6.658143 4.559967 3.155933 5.029796 1.417554 2.485286 2.499728 4.218928 1.522702 0.000000 7.061524 6.430960 5.399813 7.001632 1.442617 3.615373 3.693449 5.016990 3.004172 2.391382 0.000000 4.552723 3.007125 2.970205 3.675517 3.961842 3.613872 1.405399 5.838619 2.340040 2.919948 3.940566 0.000000 8.271008 7.918347 6.819542 8.483081 2.406314 4.688603 5.145546 5.582146 4.374385 3.702536 1.517418 5.443761 0.000000 4.021253 2.380870 2.380520 2.378547 4.875969 4.532007 2.453537 6.685440 3.282124 3.631951 5.069702 1.406589 6.577440 0.000000 4.022480 4.310704 4.284139 4.790150 4.205939 4.432234 2.425265 6.618424 3.202492 3.551767 3.699527 1.399087 5.077099 2.412624 0.000000 2.723908 3.443097 3.462639 2.712162 5.795702 5.859002 3.726100 8.035121 4.546717 4.664440 5.815680 2.434919 7.262460 1.394895 2.789358 0.000000 8.760554 4.595371 4.730587 6.380623 4.223129 1.394135 2.829668 2.263146 2.501744 3.819536 4.636365 4.227859 5.612680 5.169038 4.995634 6.508297 0.000000 8.628403 8.712643 7.309566 8.954900 2.980971 5.734774 6.161848 6.529729 5.315136 4.264743 2.548672 6.297029 1.530013 7.235491 5.959454 7.785323 6.824787 0.000000 9.224152 5.417575 4.596494 6.668776 3.010729 1.380878 3.597643 1.308580 2.497882 2.927469 3.967815 4.829713 4.713698 5.655142 5.618588 6.964167 2.222549 5.578937 0.000000 5.221168 1.358864 1.362150 1.350915 5.315538 4.487300 2.892799 6.407307 3.496517 3.919036 5.857207 2.518009 7.355037 1.502537 3.792888 2.502460 5.081968 7.965953 5.463348 0.000000 2.732226 4.978975 4.968470 4.969301 5.236712 5.776233 3.702678 7.973356 4.483821 4.596445 4.659831 2.426629 5.927511 2.788568 1.388904 2.420992 6.365697 6.606942 6.928470 4.291064 0.000000 1.763535 4.614355 4.622671 4.098948 5.935715 6.365561 4.192772 8.585500 5.016287 5.055843 5.627213 2.789195 6.964006 2.398893 2.398266 1.387002 7.001440 7.489300 7.500464 3.773478 1.391071 0.000000 10.074085 5.684632 5.668325 7.448047 4.802262 2.193303 4.125062 1.392200 3.564290 4.628741 5.349008 5.527277 6.066209 6.426070 6.287840 7.786465 1.358963 7.221395 2.150745 6.199264 7.666869 8.312003 0.000000 7.262790 4.620397 2.886487 4.937634 2.029397 2.767636 3.167139 4.131299 2.141988 1.092083 3.305961 3.647636 4.428736 4.053124 4.481623 5.109390 4.135257 4.765638 2.846197 3.962233 5.451283 5.707354 4.750069 0.000000 5.657619 4.452095 3.010757 4.547570 2.077805 3.389778 2.631247 5.278185 2.139783 1.092829 2.620807 2.477131 4.006904 3.012678 2.970724 3.820850 4.625264 4.420130 3.998720 3.561417 3.782640 4.133616 5.578000 1.770265 0.000000 6.137195 6.357846 5.300618 6.653228 2.076635 4.295900 3.801840 5.937881 3.366021 2.611672 1.097530 3.642096 2.168509 4.650360 3.179758 5.167332 5.338461 2.783783 4.809839 5.619191 3.886919 4.828574 6.202589 3.558964 2.361248 0.000000 7.048366 6.078542 5.408461 6.943440 2.082759 3.168300 3.168371 4.680678 2.678148 2.673474 1.096889 3.587317 2.162060 4.884819 3.310116 5.722040 3.936599 3.494421 3.773973 5.706519 4.443375 5.523900 4.746249 3.679158 2.988818 1.776700 0.000000 9.154244 8.157562 7.108631 8.920494 2.632466 4.451319 5.371026 4.928973 4.477076 3.981942 2.138480 5.923086 1.095443 7.100186 5.714006 7.933450 5.263240 2.170016 4.249100 7.731767 6.711257 7.748306 5.490592 4.588697 4.537956 3.061905 2.487696 0.000000 8.260406 8.412819 7.508113 9.024069 3.333996 5.333116 5.553615 6.301964 4.980715 4.495288 2.117561 5.745969 1.095223 6.952040 5.133491 7.531545 6.092452 2.164332 5.518290 7.885861 5.883472 7.049556 6.611440 5.337960 4.672487 2.503913 2.416541 1.758070 0.000000 4.878442 5.035153 4.997943 5.758735 3.959859 4.253658 2.634991 6.314605 3.220592 3.636995 3.169520 2.143599 4.414223 3.391683 1.082503 3.871852 4.727318 5.472650 5.397610 4.658791 2.146310 3.382403 5.956813 4.679733 3.279378 2.802687 2.583908 5.005927 4.329976 0.000000 2.860803 3.669277 3.705797 2.349134 6.629257 6.651011 4.603236 8.765912 5.377401 5.431275 6.768423 3.414970 8.208274 2.153655 3.870275 1.080924 7.302556 8.632022 7.699596 2.705515 3.399668 2.147862 8.546215 5.713455 4.585556 6.108098 6.736073 8.880779 8.524687 4.952772 0.000000 8.335929 4.259215 4.844627 6.192245 4.812613 2.164086 2.634320 3.321313 2.806988 4.286848 5.006919 3.933207 6.080833 4.879451 4.637116 6.161360 1.075150 7.370404 3.246731 4.900747 5.965929 6.605594 2.230817 4.739527 4.904042 5.571069 4.168716 5.848203 6.417170 4.389367 6.968852 0.000000 8.881255 8.492228 6.906512 8.661825 2.705591 5.509106 6.136716 6.156446 5.151534 3.945765 2.838999 6.353780 2.180417 7.174298 6.245112 7.801505 6.703156 1.092985 5.169357 7.719748 6.948371 7.686612 7.010172 4.208213 4.204748 3.156910 3.852529 2.529030 3.080538 5.889167 8.574178 7.359541 0.000000 9.575637 9.765376 8.378795 10.046964 3.968582 6.586858 7.154722 7.149204 6.293865 5.305524 3.492861 7.333204 2.175296 8.309255 6.934073 8.846424 7.599300 1.093475 6.323198 9.048022 7.559963 8.492866 7.877841 5.770060 5.508861 3.782794 4.318589 2.517251 2.500127 6.367448 9.701858 8.170670 1.766529 0.000000 7.923831 8.709526 7.290796 8.738894 3.374637 6.225546 6.270460 7.293368 5.571598 4.440392 2.802140 6.158453 2.174907 6.996340 5.687078 7.359562 7.355009 1.094925 6.242867 7.844921 6.119510 6.948156 7.906441 4.995214 4.321857 2.589556 3.786566 3.081710 2.524396 5.297002 8.172264 7.799397 1.768724 1.769466 0.000000 9.258200 5.823622 4.604893 6.757202 2.570085 2.160062 4.057332 2.124359 2.819345 2.655999 3.781150 5.101713 4.414426 5.832224 5.857924 7.063773 3.252820 5.011291 1.076155 5.640480 7.079070 7.595859 3.199887 2.332665 3.733562 4.587317 3.892863 3.997296 5.357051 5.692456 7.755892 4.231237 4.436103 5.757600 5.682559 0.000000 2.875787 6.034170 6.021315 6.022635 5.746575 6.522344 4.570775 8.666175 5.284011 5.328547 4.934768 3.405888 6.013661 3.871155 2.147505 3.401386 7.077083 6.667056 7.643172 5.373640 1.082590 2.154158 8.353139 6.249623 4.530170 4.094069 4.726195 6.866006 5.785918 2.474834 4.293029 6.661443 7.156426 7.530689 6.095645 7.781460 0.000000 10.939549 6.382576 6.587433 8.265997 5.838857 3.248520 5.017769 2.161505 4.586719 5.701340 6.305866 6.415882 6.933187 7.305818 7.144577 8.662075 2.191843 8.133353 3.173630 7.042826 8.520706 9.183509 1.078316 5.820430 6.635990 7.179146 5.636357 6.284513 7.405405 6.772211 9.411155 2.746127 7.955966 8.722980 8.856912 4.184126 9.180274 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969178 0.1578009 0.1176168 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= 1.39D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.64D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20858454670 -1580.20858455 1 1.574848126229e+03 -7.981765467864e+03 2.693450762852e+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= 790000000 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= 2.89D+02 5.79D+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= 4.33D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.62D-01 4.95D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D-03 4.42D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.05D-06 1.93D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.73D-08 8.86D-06. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.70D-11 4.53D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.14D-14 2.31D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.12D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.668 -45.531 278.607 -2.566 -8.986 251.392 395.789 -41.845 290.483 -1.926 -11.576 271.073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92150.800S Sun Dec 12 15:36:14 2021 -9.54370820e-01 2.10323512e+00 -6.60783794e-01 3.92668159e+02 -4.55305200e+01 2.78606585e+02 -2.56621397e+00 -8.98586390e+00 2.51391550e+02 -4.5135 -0.0012 -0.0009 0.0006 5.0605 8.7882 22.9932 26.7605 37.6515 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 22.9467 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-0.000000303 0.000002809 -0.000002255 0.000000671 0.000004653 -0.000001253 -0.000001208 0.000004863 0.000004279 0.000000403 -0.000002718 -0.000001335 -0.000001461 0.000006635 0.000001720 0.000006327 -0.000006060 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 12-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/CONF70/o #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 CONF70 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 2133.2894569810 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 -0.0415115057 PCM SMD-Coulomb. 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6.577440 0.000000 4.022480 4.310704 4.284139 4.790150 4.205939 4.432234 2.425265 6.618424 3.202492 3.551767 3.699527 1.399087 5.077099 2.412624 0.000000 2.723908 3.443097 3.462639 2.712162 5.795702 5.859002 3.726100 8.035121 4.546717 4.664440 5.815680 2.434919 7.262460 1.394895 2.789358 0.000000 8.760554 4.595371 4.730587 6.380623 4.223129 1.394135 2.829668 2.263146 2.501744 3.819536 4.636365 4.227859 5.612680 5.169038 4.995634 6.508297 0.000000 8.628403 8.712643 7.309566 8.954900 2.980971 5.734774 6.161848 6.529729 5.315136 4.264743 2.548672 6.297029 1.530013 7.235491 5.959454 7.785323 6.824787 0.000000 9.224152 5.417575 4.596494 6.668776 3.010729 1.380878 3.597643 1.308580 2.497882 2.927469 3.967815 4.829713 4.713698 5.655142 5.618588 6.964167 2.222549 5.578937 0.000000 5.221168 1.358864 1.362150 1.350915 5.315538 4.487300 2.892799 6.407307 3.496517 3.919036 5.857207 2.518009 7.355037 1.502537 3.792888 2.502460 5.081968 7.965953 5.463348 0.000000 2.732226 4.978975 4.968470 4.969301 5.236712 5.776233 3.702678 7.973356 4.483821 4.596445 4.659831 2.426629 5.927511 2.788568 1.388904 2.420992 6.365697 6.606942 6.928470 4.291064 0.000000 1.763535 4.614355 4.622671 4.098948 5.935715 6.365561 4.192772 8.585500 5.016287 5.055843 5.627213 2.789195 6.964006 2.398893 2.398266 1.387002 7.001440 7.489300 7.500464 3.773478 1.391071 0.000000 10.074085 5.684632 5.668325 7.448047 4.802262 2.193303 4.125062 1.392200 3.564290 4.628741 5.349008 5.527277 6.066209 6.426070 6.287840 7.786465 1.358963 7.221395 2.150745 6.199264 7.666869 8.312003 0.000000 7.262790 4.620397 2.886487 4.937634 2.029397 2.767636 3.167139 4.131299 2.141988 1.092083 3.305961 3.647636 4.428736 4.053124 4.481623 5.109390 4.135257 4.765638 2.846197 3.962233 5.451283 5.707354 4.750069 0.000000 5.657619 4.452095 3.010757 4.547570 2.077805 3.389778 2.631247 5.278185 2.139783 1.092829 2.620807 2.477131 4.006904 3.012678 2.970724 3.820850 4.625264 4.420130 3.998720 3.561417 3.782640 4.133616 5.578000 1.770265 0.000000 6.137195 6.357846 5.300618 6.653228 2.076635 4.295900 3.801840 5.937881 3.366021 2.611672 1.097530 3.642096 2.168509 4.650360 3.179758 5.167332 5.338461 2.783783 4.809839 5.619191 3.886919 4.828574 6.202589 3.558964 2.361248 0.000000 7.048366 6.078542 5.408461 6.943440 2.082759 3.168300 3.168371 4.680678 2.678148 2.673474 1.096889 3.587317 2.162060 4.884819 3.310116 5.722040 3.936599 3.494421 3.773973 5.706519 4.443375 5.523900 4.746249 3.679158 2.988818 1.776700 0.000000 9.154244 8.157562 7.108631 8.920494 2.632466 4.451319 5.371026 4.928973 4.477076 3.981942 2.138480 5.923086 1.095443 7.100186 5.714006 7.933450 5.263240 2.170016 4.249100 7.731767 6.711257 7.748306 5.490592 4.588697 4.537956 3.061905 2.487696 0.000000 8.260406 8.412819 7.508113 9.024069 3.333996 5.333116 5.553615 6.301964 4.980715 4.495288 2.117561 5.745969 1.095223 6.952040 5.133491 7.531545 6.092452 2.164332 5.518290 7.885861 5.883472 7.049556 6.611440 5.337960 4.672487 2.503913 2.416541 1.758070 0.000000 4.878442 5.035153 4.997943 5.758735 3.959859 4.253658 2.634991 6.314605 3.220592 3.636995 3.169520 2.143599 4.414223 3.391683 1.082503 3.871852 4.727318 5.472650 5.397610 4.658791 2.146310 3.382403 5.956813 4.679733 3.279378 2.802687 2.583908 5.005927 4.329976 0.000000 2.860803 3.669277 3.705797 2.349134 6.629257 6.651011 4.603236 8.765912 5.377401 5.431275 6.768423 3.414970 8.208274 2.153655 3.870275 1.080924 7.302556 8.632022 7.699596 2.705515 3.399668 2.147862 8.546215 5.713455 4.585556 6.108098 6.736073 8.880779 8.524687 4.952772 0.000000 8.335929 4.259215 4.844627 6.192245 4.812613 2.164086 2.634320 3.321313 2.806988 4.286848 5.006919 3.933207 6.080833 4.879451 4.637116 6.161360 1.075150 7.370404 3.246731 4.900747 5.965929 6.605594 2.230817 4.739527 4.904042 5.571069 4.168716 5.848203 6.417170 4.389367 6.968852 0.000000 8.881255 8.492228 6.906512 8.661825 2.705591 5.509106 6.136716 6.156446 5.151534 3.945765 2.838999 6.353780 2.180417 7.174298 6.245112 7.801505 6.703156 1.092985 5.169357 7.719748 6.948371 7.686612 7.010172 4.208213 4.204748 3.156910 3.852529 2.529030 3.080538 5.889167 8.574178 7.359541 0.000000 9.575637 9.765376 8.378795 10.046964 3.968582 6.586858 7.154722 7.149204 6.293865 5.305524 3.492861 7.333204 2.175296 8.309255 6.934073 8.846424 7.599300 1.093475 6.323198 9.048022 7.559963 8.492866 7.877841 5.770060 5.508861 3.782794 4.318589 2.517251 2.500127 6.367448 9.701858 8.170670 1.766529 0.000000 7.923831 8.709526 7.290796 8.738894 3.374637 6.225546 6.270460 7.293368 5.571598 4.440392 2.802140 6.158453 2.174907 6.996340 5.687078 7.359562 7.355009 1.094925 6.242867 7.844921 6.119510 6.948156 7.906441 4.995214 4.321857 2.589556 3.786566 3.081710 2.524396 5.297002 8.172264 7.799397 1.768724 1.769466 0.000000 9.258200 5.823622 4.604893 6.757202 2.570085 2.160062 4.057332 2.124359 2.819345 2.655999 3.781150 5.101713 4.414426 5.832224 5.857924 7.063773 3.252820 5.011291 1.076155 5.640480 7.079070 7.595859 3.199887 2.332665 3.733562 4.587317 3.892863 3.997296 5.357051 5.692456 7.755892 4.231237 4.436103 5.757600 5.682559 0.000000 2.875787 6.034170 6.021315 6.022635 5.746575 6.522344 4.570775 8.666175 5.284011 5.328547 4.934768 3.405888 6.013661 3.871155 2.147505 3.401386 7.077083 6.667056 7.643172 5.373640 1.082590 2.154158 8.353139 6.249623 4.530170 4.094069 4.726195 6.866006 5.785918 2.474834 4.293029 6.661443 7.156426 7.530689 6.095645 7.781460 0.000000 10.939549 6.382576 6.587433 8.265997 5.838857 3.248520 5.017769 2.161505 4.586719 5.701340 6.305866 6.415882 6.933187 7.305818 7.144577 8.662075 2.191843 8.133353 3.173630 7.042826 8.520706 9.183509 1.078316 5.820430 6.635990 7.179146 5.636357 6.284513 7.405405 6.772211 9.411155 2.746127 7.955966 8.722980 8.856912 4.184126 9.180274 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969178 0.1578009 0.1176168 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= 1.39D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.64D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20858454682 -1580.20858455 1 1.574848126669e+03 -7.981765466534e+03 2.693450761081e+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. PT892.100S Sun Dec 12 15:36:55 2021 GINC-CIBELES2-330 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2085845 RMSD=3.981e-09 Dipole=-0.9538531,2.1732745,-0.3716163 Quadrupole=-17.5622971,6.3076141,11.254683,6.1604501,-2.1721413,-2.5239865 PG=C01[X(C15H15Cl1F3N3O1)] 0 -4.962628066 1.8215729971 -0.0680869718 0 -1.2278283822 -2.9749691987 -0.4187277899 0 -0.5151622377 -2.0878918009 1.4325317854 0 -2.6089300152 -2.6191666596 1.2159739359 0 2.3803691125 1.4323182364 1.1582378687 0 2.6475951829 -0.9651813547 -0.5375822744 0 0.4199647781 -0.580616946 -0.9239677105 0 4.7600465532 -1.6595765843 -0.424223732 0 1.4178934954 -0.3940024763 -0.1563475648 0 1.4236341385 0.3863409132 1.1511897463 0 2.0575181767 2.5119630548 0.2575282529 0 -0.8338410813 -0.0034889877 -0.6593164843 0 3.0997705189 3.6039371829 0.4119938428 0 -1.8440771786 -0.7158928221 0.0117993348 0 -1.1289291796 1.2713237016 -1.154514853 0 -3.1091013686 -0.1571497106 0.1941512362 0 2.9360580282 -1.5684965674 -1.7608616308 0 3.1032147724 4.2527561464 1.7976206957 0 3.7970103136 -1.0540573302 0.2225290076 0 -1.5574642532 -2.086943549 0.5555727645 0 -2.3852447715 1.8355886216 -0.9747054937 0 -3.3644317458 1.1132138364 -0.3005785871 0 4.2276503877 -1.9811370377 -1.6697649345 0 1.6809426558 -0.2925443677 1.9670042457 0 0.417672807 0.7729572036 1.332421514 0 1.0546983817 2.8878479309 0.4975996581 0 2.0433615459 2.1360571017 -0.7728406289 0 4.0859907066 3.1850318458 0.1842126371 0 2.8931691977 4.359108702 -0.3538682143 0 -0.3569486014 1.8221550198 -1.6764763629 0 -3.8788044883 -0.7067376219 0.7175125994 0 2.2072760299 -1.6318850578 -2.5487740052 0 3.3425142027 3.5252587683 2.5774279255 0 3.8436335451 5.0556276434 1.8511520862 0 2.1230097603 4.6826923403 2.0282998142 0 3.860370554 -0.6677959151 1.2249749018 0 -2.5956425643 2.8270465736 -1.3551581932 0 4.81332248 -2.4881158582 -2.4199156234 Gaussian 16 12-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/CONF70/o #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 CONF70 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 2133.2894569810 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 -0.0415115057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.089211 0.000000 6.108660 2.173007 0.000000 5.187377 2.169398 2.170948 0.000000 7.454864 5.910169 4.566313 6.427361 0.000000 8.118000 4.367182 3.891640 5.782879 2.948766 0.000000 5.956119 2.950155 2.949480 4.231931 3.497238 2.293364 0.000000 10.333230 6.130655 5.608817 7.610051 4.210328 2.226541 4.500023 0.000000 6.754822 3.705412 3.021672 4.801034 2.447436 1.408457 1.272764 3.583772 0.000000 6.658143 4.559967 3.155933 5.029796 1.417554 2.485286 2.499728 4.218928 1.522702 0.000000 7.061524 6.430960 5.399813 7.001632 1.442617 3.615373 3.693449 5.016990 3.004172 2.391382 0.000000 4.552723 3.007125 2.970205 3.675517 3.961842 3.613872 1.405399 5.838619 2.340040 2.919948 3.940566 0.000000 8.271008 7.918347 6.819542 8.483081 2.406314 4.688603 5.145546 5.582146 4.374385 3.702536 1.517418 5.443761 0.000000 4.021253 2.380870 2.380520 2.378547 4.875969 4.532007 2.453537 6.685440 3.282124 3.631951 5.069702 1.406589 6.577440 0.000000 4.022480 4.310704 4.284139 4.790150 4.205939 4.432234 2.425265 6.618424 3.202492 3.551767 3.699527 1.399087 5.077099 2.412624 0.000000 2.723908 3.443097 3.462639 2.712162 5.795702 5.859002 3.726100 8.035121 4.546717 4.664440 5.815680 2.434919 7.262460 1.394895 2.789358 0.000000 8.760554 4.595371 4.730587 6.380623 4.223129 1.394135 2.829668 2.263146 2.501744 3.819536 4.636365 4.227859 5.612680 5.169038 4.995634 6.508297 0.000000 8.628403 8.712643 7.309566 8.954900 2.980971 5.734774 6.161848 6.529729 5.315136 4.264743 2.548672 6.297029 1.530013 7.235491 5.959454 7.785323 6.824787 0.000000 9.224152 5.417575 4.596494 6.668776 3.010729 1.380878 3.597643 1.308580 2.497882 2.927469 3.967815 4.829713 4.713698 5.655142 5.618588 6.964167 2.222549 5.578937 0.000000 5.221168 1.358864 1.362150 1.350915 5.315538 4.487300 2.892799 6.407307 3.496517 3.919036 5.857207 2.518009 7.355037 1.502537 3.792888 2.502460 5.081968 7.965953 5.463348 0.000000 2.732226 4.978975 4.968470 4.969301 5.236712 5.776233 3.702678 7.973356 4.483821 4.596445 4.659831 2.426629 5.927511 2.788568 1.388904 2.420992 6.365697 6.606942 6.928470 4.291064 0.000000 1.763535 4.614355 4.622671 4.098948 5.935715 6.365561 4.192772 8.585500 5.016287 5.055843 5.627213 2.789195 6.964006 2.398893 2.398266 1.387002 7.001440 7.489300 7.500464 3.773478 1.391071 0.000000 10.074085 5.684632 5.668325 7.448047 4.802262 2.193303 4.125062 1.392200 3.564290 4.628741 5.349008 5.527277 6.066209 6.426070 6.287840 7.786465 1.358963 7.221395 2.150745 6.199264 7.666869 8.312003 0.000000 7.262790 4.620397 2.886487 4.937634 2.029397 2.767636 3.167139 4.131299 2.141988 1.092083 3.305961 3.647636 4.428736 4.053124 4.481623 5.109390 4.135257 4.765638 2.846197 3.962233 5.451283 5.707354 4.750069 0.000000 5.657619 4.452095 3.010757 4.547570 2.077805 3.389778 2.631247 5.278185 2.139783 1.092829 2.620807 2.477131 4.006904 3.012678 2.970724 3.820850 4.625264 4.420130 3.998720 3.561417 3.782640 4.133616 5.578000 1.770265 0.000000 6.137195 6.357846 5.300618 6.653228 2.076635 4.295900 3.801840 5.937881 3.366021 2.611672 1.097530 3.642096 2.168509 4.650360 3.179758 5.167332 5.338461 2.783783 4.809839 5.619191 3.886919 4.828574 6.202589 3.558964 2.361248 0.000000 7.048366 6.078542 5.408461 6.943440 2.082759 3.168300 3.168371 4.680678 2.678148 2.673474 1.096889 3.587317 2.162060 4.884819 3.310116 5.722040 3.936599 3.494421 3.773973 5.706519 4.443375 5.523900 4.746249 3.679158 2.988818 1.776700 0.000000 9.154244 8.157562 7.108631 8.920494 2.632466 4.451319 5.371026 4.928973 4.477076 3.981942 2.138480 5.923086 1.095443 7.100186 5.714006 7.933450 5.263240 2.170016 4.249100 7.731767 6.711257 7.748306 5.490592 4.588697 4.537956 3.061905 2.487696 0.000000 8.260406 8.412819 7.508113 9.024069 3.333996 5.333116 5.553615 6.301964 4.980715 4.495288 2.117561 5.745969 1.095223 6.952040 5.133491 7.531545 6.092452 2.164332 5.518290 7.885861 5.883472 7.049556 6.611440 5.337960 4.672487 2.503913 2.416541 1.758070 0.000000 4.878442 5.035153 4.997943 5.758735 3.959859 4.253658 2.634991 6.314605 3.220592 3.636995 3.169520 2.143599 4.414223 3.391683 1.082503 3.871852 4.727318 5.472650 5.397610 4.658791 2.146310 3.382403 5.956813 4.679733 3.279378 2.802687 2.583908 5.005927 4.329976 0.000000 2.860803 3.669277 3.705797 2.349134 6.629257 6.651011 4.603236 8.765912 5.377401 5.431275 6.768423 3.414970 8.208274 2.153655 3.870275 1.080924 7.302556 8.632022 7.699596 2.705515 3.399668 2.147862 8.546215 5.713455 4.585556 6.108098 6.736073 8.880779 8.524687 4.952772 0.000000 8.335929 4.259215 4.844627 6.192245 4.812613 2.164086 2.634320 3.321313 2.806988 4.286848 5.006919 3.933207 6.080833 4.879451 4.637116 6.161360 1.075150 7.370404 3.246731 4.900747 5.965929 6.605594 2.230817 4.739527 4.904042 5.571069 4.168716 5.848203 6.417170 4.389367 6.968852 0.000000 8.881255 8.492228 6.906512 8.661825 2.705591 5.509106 6.136716 6.156446 5.151534 3.945765 2.838999 6.353780 2.180417 7.174298 6.245112 7.801505 6.703156 1.092985 5.169357 7.719748 6.948371 7.686612 7.010172 4.208213 4.204748 3.156910 3.852529 2.529030 3.080538 5.889167 8.574178 7.359541 0.000000 9.575637 9.765376 8.378795 10.046964 3.968582 6.586858 7.154722 7.149204 6.293865 5.305524 3.492861 7.333204 2.175296 8.309255 6.934073 8.846424 7.599300 1.093475 6.323198 9.048022 7.559963 8.492866 7.877841 5.770060 5.508861 3.782794 4.318589 2.517251 2.500127 6.367448 9.701858 8.170670 1.766529 0.000000 7.923831 8.709526 7.290796 8.738894 3.374637 6.225546 6.270460 7.293368 5.571598 4.440392 2.802140 6.158453 2.174907 6.996340 5.687078 7.359562 7.355009 1.094925 6.242867 7.844921 6.119510 6.948156 7.906441 4.995214 4.321857 2.589556 3.786566 3.081710 2.524396 5.297002 8.172264 7.799397 1.768724 1.769466 0.000000 9.258200 5.823622 4.604893 6.757202 2.570085 2.160062 4.057332 2.124359 2.819345 2.655999 3.781150 5.101713 4.414426 5.832224 5.857924 7.063773 3.252820 5.011291 1.076155 5.640480 7.079070 7.595859 3.199887 2.332665 3.733562 4.587317 3.892863 3.997296 5.357051 5.692456 7.755892 4.231237 4.436103 5.757600 5.682559 0.000000 2.875787 6.034170 6.021315 6.022635 5.746575 6.522344 4.570775 8.666175 5.284011 5.328547 4.934768 3.405888 6.013661 3.871155 2.147505 3.401386 7.077083 6.667056 7.643172 5.373640 1.082590 2.154158 8.353139 6.249623 4.530170 4.094069 4.726195 6.866006 5.785918 2.474834 4.293029 6.661443 7.156426 7.530689 6.095645 7.781460 0.000000 10.939549 6.382576 6.587433 8.265997 5.838857 3.248520 5.017769 2.161505 4.586719 5.701340 6.305866 6.415882 6.933187 7.305818 7.144577 8.662075 2.191843 8.133353 3.173630 7.042826 8.520706 9.183509 1.078316 5.820430 6.635990 7.179146 5.636357 6.284513 7.405405 6.772211 9.411155 2.746127 7.955966 8.722980 8.856912 4.184126 9.180274 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969178 0.1578009 0.1176168 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= 1.39D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.64D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20858454682 -1580.20858455 1 1.574848126669e+03 -7.981765466534e+03 2.693450761081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0054 309.54 0.0079 0.000 89 90 0.68305 89 91 0.12156 -1580.06138904 2 Singlet-A 4.5005 275.49 0.0993 0.000 88 90 0.68426 89 91 -0.12120 3 Singlet-A 4.6226 268.21 0.0649 0.000 86 92 0.15313 88 90 0.11689 89 90 -0.11362 89 91 0.64228 89 92 0.11091 4 Singlet-A 5.0579 245.13 0.0222 0.000 88 91 0.68581 89 92 0.11047 5 Singlet-A 5.1512 240.69 0.4389 0.000 85 90 -0.25263 86 91 -0.11140 87 90 0.11565 88 91 -0.11148 89 92 0.61444 6 Singlet-A 5.1774 239.47 0.0025 0.000 85 90 0.18588 87 90 0.65431 87 91 0.11020 7 Singlet-A 5.4277 228.43 0.0033 0.000 88 92 0.69402 8 Singlet-A 5.4589 227.12 0.0877 0.000 84 90 0.48178 84 91 0.14514 86 90 -0.47142 9 Singlet-A 5.4703 226.65 0.1296 0.000 84 90 0.44508 84 91 0.12988 86 90 0.48886 10 Singlet-A 5.5719 222.52 0.0708 0.000 84 90 0.10224 85 90 0.57827 86 91 -0.21539 87 90 -0.14956 89 92 0.19700 PT36190.700S Sun Dec 12 16:02:09 2021 GINC-CIBELES2-330 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2085845 RMSD=4.210e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.962628066 1.8215729971 -0.0680869718 0 -1.2278283822 -2.9749691987 -0.4187277899 0 -0.5151622377 -2.0878918009 1.4325317854 0 -2.6089300152 -2.6191666596 1.2159739359 0 2.3803691125 1.4323182364 1.1582378687 0 2.6475951829 -0.9651813547 -0.5375822744 0 0.4199647781 -0.580616946 -0.9239677105 0 4.7600465532 -1.6595765843 -0.424223732 0 1.4178934954 -0.3940024763 -0.1563475648 0 1.4236341385 0.3863409132 1.1511897463 0 2.0575181767 2.5119630548 0.2575282529 0 -0.8338410813 -0.0034889877 -0.6593164843 0 3.0997705189 3.6039371829 0.4119938428 0 -1.8440771786 -0.7158928221 0.0117993348 0 -1.1289291796 1.2713237016 -1.154514853 0 -3.1091013686 -0.1571497106 0.1941512362 0 2.9360580282 -1.5684965674 -1.7608616308 0 3.1032147724 4.2527561464 1.7976206957 0 3.7970103136 -1.0540573302 0.2225290076 0 -1.5574642532 -2.086943549 0.5555727645 0 -2.3852447715 1.8355886216 -0.9747054937 0 -3.3644317458 1.1132138364 -0.3005785871 0 4.2276503877 -1.9811370377 -1.6697649345 0 1.6809426558 -0.2925443677 1.9670042457 0 0.417672807 0.7729572036 1.332421514 0 1.0546983817 2.8878479309 0.4975996581 0 2.0433615459 2.1360571017 -0.7728406289 0 4.0859907066 3.1850318458 0.1842126371 0 2.8931691977 4.359108702 -0.3538682143 0 -0.3569486014 1.8221550198 -1.6764763629 0 -3.8788044883 -0.7067376219 0.7175125994 0 2.2072760299 -1.6318850578 -2.5487740052 0 3.3425142027 3.5252587683 2.5774279255 0 3.8436335451 5.0556276434 1.8511520862 0 2.1230097603 4.6826923403 2.0282998142 0 3.860370554 -0.6677959151 1.2249749018 0 -2.5956425643 2.8270465736 -1.3551581932 0 4.81332248 -2.4881158582 -2.4199156234 Gaussian 16 12-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/CONF70/o #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 CONF70 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 2133.2894569810 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 -0.0415115057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.089211 0.000000 6.108660 2.173007 0.000000 5.187377 2.169398 2.170948 0.000000 7.454864 5.910169 4.566313 6.427361 0.000000 8.118000 4.367182 3.891640 5.782879 2.948766 0.000000 5.956119 2.950155 2.949480 4.231931 3.497238 2.293364 0.000000 10.333230 6.130655 5.608817 7.610051 4.210328 2.226541 4.500023 0.000000 6.754822 3.705412 3.021672 4.801034 2.447436 1.408457 1.272764 3.583772 0.000000 6.658143 4.559967 3.155933 5.029796 1.417554 2.485286 2.499728 4.218928 1.522702 0.000000 7.061524 6.430960 5.399813 7.001632 1.442617 3.615373 3.693449 5.016990 3.004172 2.391382 0.000000 4.552723 3.007125 2.970205 3.675517 3.961842 3.613872 1.405399 5.838619 2.340040 2.919948 3.940566 0.000000 8.271008 7.918347 6.819542 8.483081 2.406314 4.688603 5.145546 5.582146 4.374385 3.702536 1.517418 5.443761 0.000000 4.021253 2.380870 2.380520 2.378547 4.875969 4.532007 2.453537 6.685440 3.282124 3.631951 5.069702 1.406589 6.577440 0.000000 4.022480 4.310704 4.284139 4.790150 4.205939 4.432234 2.425265 6.618424 3.202492 3.551767 3.699527 1.399087 5.077099 2.412624 0.000000 2.723908 3.443097 3.462639 2.712162 5.795702 5.859002 3.726100 8.035121 4.546717 4.664440 5.815680 2.434919 7.262460 1.394895 2.789358 0.000000 8.760554 4.595371 4.730587 6.380623 4.223129 1.394135 2.829668 2.263146 2.501744 3.819536 4.636365 4.227859 5.612680 5.169038 4.995634 6.508297 0.000000 8.628403 8.712643 7.309566 8.954900 2.980971 5.734774 6.161848 6.529729 5.315136 4.264743 2.548672 6.297029 1.530013 7.235491 5.959454 7.785323 6.824787 0.000000 9.224152 5.417575 4.596494 6.668776 3.010729 1.380878 3.597643 1.308580 2.497882 2.927469 3.967815 4.829713 4.713698 5.655142 5.618588 6.964167 2.222549 5.578937 0.000000 5.221168 1.358864 1.362150 1.350915 5.315538 4.487300 2.892799 6.407307 3.496517 3.919036 5.857207 2.518009 7.355037 1.502537 3.792888 2.502460 5.081968 7.965953 5.463348 0.000000 2.732226 4.978975 4.968470 4.969301 5.236712 5.776233 3.702678 7.973356 4.483821 4.596445 4.659831 2.426629 5.927511 2.788568 1.388904 2.420992 6.365697 6.606942 6.928470 4.291064 0.000000 1.763535 4.614355 4.622671 4.098948 5.935715 6.365561 4.192772 8.585500 5.016287 5.055843 5.627213 2.789195 6.964006 2.398893 2.398266 1.387002 7.001440 7.489300 7.500464 3.773478 1.391071 0.000000 10.074085 5.684632 5.668325 7.448047 4.802262 2.193303 4.125062 1.392200 3.564290 4.628741 5.349008 5.527277 6.066209 6.426070 6.287840 7.786465 1.358963 7.221395 2.150745 6.199264 7.666869 8.312003 0.000000 7.262790 4.620397 2.886487 4.937634 2.029397 2.767636 3.167139 4.131299 2.141988 1.092083 3.305961 3.647636 4.428736 4.053124 4.481623 5.109390 4.135257 4.765638 2.846197 3.962233 5.451283 5.707354 4.750069 0.000000 5.657619 4.452095 3.010757 4.547570 2.077805 3.389778 2.631247 5.278185 2.139783 1.092829 2.620807 2.477131 4.006904 3.012678 2.970724 3.820850 4.625264 4.420130 3.998720 3.561417 3.782640 4.133616 5.578000 1.770265 0.000000 6.137195 6.357846 5.300618 6.653228 2.076635 4.295900 3.801840 5.937881 3.366021 2.611672 1.097530 3.642096 2.168509 4.650360 3.179758 5.167332 5.338461 2.783783 4.809839 5.619191 3.886919 4.828574 6.202589 3.558964 2.361248 0.000000 7.048366 6.078542 5.408461 6.943440 2.082759 3.168300 3.168371 4.680678 2.678148 2.673474 1.096889 3.587317 2.162060 4.884819 3.310116 5.722040 3.936599 3.494421 3.773973 5.706519 4.443375 5.523900 4.746249 3.679158 2.988818 1.776700 0.000000 9.154244 8.157562 7.108631 8.920494 2.632466 4.451319 5.371026 4.928973 4.477076 3.981942 2.138480 5.923086 1.095443 7.100186 5.714006 7.933450 5.263240 2.170016 4.249100 7.731767 6.711257 7.748306 5.490592 4.588697 4.537956 3.061905 2.487696 0.000000 8.260406 8.412819 7.508113 9.024069 3.333996 5.333116 5.553615 6.301964 4.980715 4.495288 2.117561 5.745969 1.095223 6.952040 5.133491 7.531545 6.092452 2.164332 5.518290 7.885861 5.883472 7.049556 6.611440 5.337960 4.672487 2.503913 2.416541 1.758070 0.000000 4.878442 5.035153 4.997943 5.758735 3.959859 4.253658 2.634991 6.314605 3.220592 3.636995 3.169520 2.143599 4.414223 3.391683 1.082503 3.871852 4.727318 5.472650 5.397610 4.658791 2.146310 3.382403 5.956813 4.679733 3.279378 2.802687 2.583908 5.005927 4.329976 0.000000 2.860803 3.669277 3.705797 2.349134 6.629257 6.651011 4.603236 8.765912 5.377401 5.431275 6.768423 3.414970 8.208274 2.153655 3.870275 1.080924 7.302556 8.632022 7.699596 2.705515 3.399668 2.147862 8.546215 5.713455 4.585556 6.108098 6.736073 8.880779 8.524687 4.952772 0.000000 8.335929 4.259215 4.844627 6.192245 4.812613 2.164086 2.634320 3.321313 2.806988 4.286848 5.006919 3.933207 6.080833 4.879451 4.637116 6.161360 1.075150 7.370404 3.246731 4.900747 5.965929 6.605594 2.230817 4.739527 4.904042 5.571069 4.168716 5.848203 6.417170 4.389367 6.968852 0.000000 8.881255 8.492228 6.906512 8.661825 2.705591 5.509106 6.136716 6.156446 5.151534 3.945765 2.838999 6.353780 2.180417 7.174298 6.245112 7.801505 6.703156 1.092985 5.169357 7.719748 6.948371 7.686612 7.010172 4.208213 4.204748 3.156910 3.852529 2.529030 3.080538 5.889167 8.574178 7.359541 0.000000 9.575637 9.765376 8.378795 10.046964 3.968582 6.586858 7.154722 7.149204 6.293865 5.305524 3.492861 7.333204 2.175296 8.309255 6.934073 8.846424 7.599300 1.093475 6.323198 9.048022 7.559963 8.492866 7.877841 5.770060 5.508861 3.782794 4.318589 2.517251 2.500127 6.367448 9.701858 8.170670 1.766529 0.000000 7.923831 8.709526 7.290796 8.738894 3.374637 6.225546 6.270460 7.293368 5.571598 4.440392 2.802140 6.158453 2.174907 6.996340 5.687078 7.359562 7.355009 1.094925 6.242867 7.844921 6.119510 6.948156 7.906441 4.995214 4.321857 2.589556 3.786566 3.081710 2.524396 5.297002 8.172264 7.799397 1.768724 1.769466 0.000000 9.258200 5.823622 4.604893 6.757202 2.570085 2.160062 4.057332 2.124359 2.819345 2.655999 3.781150 5.101713 4.414426 5.832224 5.857924 7.063773 3.252820 5.011291 1.076155 5.640480 7.079070 7.595859 3.199887 2.332665 3.733562 4.587317 3.892863 3.997296 5.357051 5.692456 7.755892 4.231237 4.436103 5.757600 5.682559 0.000000 2.875787 6.034170 6.021315 6.022635 5.746575 6.522344 4.570775 8.666175 5.284011 5.328547 4.934768 3.405888 6.013661 3.871155 2.147505 3.401386 7.077083 6.667056 7.643172 5.373640 1.082590 2.154158 8.353139 6.249623 4.530170 4.094069 4.726195 6.866006 5.785918 2.474834 4.293029 6.661443 7.156426 7.530689 6.095645 7.781460 0.000000 10.939549 6.382576 6.587433 8.265997 5.838857 3.248520 5.017769 2.161505 4.586719 5.701340 6.305866 6.415882 6.933187 7.305818 7.144577 8.662075 2.191843 8.133353 3.173630 7.042826 8.520706 9.183509 1.078316 5.820430 6.635990 7.179146 5.636357 6.284513 7.405405 6.772211 9.411155 2.746127 7.955966 8.722980 8.856912 4.184126 9.180274 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969178 0.1578009 0.1176168 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= 1.62D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.74D-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= 1155 1154 1154 1155 1155 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21284906352 -1580.28837804305 -0.075528979530 -1580.28833963181 0.000038411243 -1580.28896879528 -0.000629163474 -1580.28900733294 -0.000038537655 -1580.28901096169 -0.000003628749 -1580.28901221036 -0.000001248673 -1580.28901224568 -0.000000035317 -1580.28901225274 -0.000000007062 -1580.28901225259 0.000000000148 -1580.28901225285 -0.000000000257 -1580.28901225 11 1.574466218669e+03 -7.981963136422e+03 2.693949911263e+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. PT34376.300S Sun Dec 12 16:26:05 2021 GINC-CIBELES2-330 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2890123 RMSD=6.998e-09 Dipole=-0.8610469,2.1063219,-0.3393114 Quadrupole=-17.4318553,6.2619675,11.1698878,6.3406728,-1.9413456,-2.4257973 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.962628066 1.8215729971 -0.0680869718 0 -1.2278283822 -2.9749691987 -0.4187277899 0 -0.5151622377 -2.0878918009 1.4325317854 0 -2.6089300152 -2.6191666596 1.2159739359 0 2.3803691125 1.4323182364 1.1582378687 0 2.6475951829 -0.9651813547 -0.5375822744 0 0.4199647781 -0.580616946 -0.9239677105 0 4.7600465532 -1.6595765843 -0.424223732 0 1.4178934954 -0.3940024763 -0.1563475648 0 1.4236341385 0.3863409132 1.1511897463 0 2.0575181767 2.5119630548 0.2575282529 0 -0.8338410813 -0.0034889877 -0.6593164843 0 3.0997705189 3.6039371829 0.4119938428 0 -1.8440771786 -0.7158928221 0.0117993348 0 -1.1289291796 1.2713237016 -1.154514853 0 -3.1091013686 -0.1571497106 0.1941512362 0 2.9360580282 -1.5684965674 -1.7608616308 0 3.1032147724 4.2527561464 1.7976206957 0 3.7970103136 -1.0540573302 0.2225290076 0 -1.5574642532 -2.086943549 0.5555727645 0 -2.3852447715 1.8355886216 -0.9747054937 0 -3.3644317458 1.1132138364 -0.3005785871 0 4.2276503877 -1.9811370377 -1.6697649345 0 1.6809426558 -0.2925443677 1.9670042457 0 0.417672807 0.7729572036 1.332421514 0 1.0546983817 2.8878479309 0.4975996581 0 2.0433615459 2.1360571017 -0.7728406289 0 4.0859907066 3.1850318458 0.1842126371 0 2.8931691977 4.359108702 -0.3538682143 0 -0.3569486014 1.8221550198 -1.6764763629 0 -3.8788044883 -0.7067376219 0.7175125994 0 2.2072760299 -1.6318850578 -2.5487740052 0 3.3425142027 3.5252587683 2.5774279255 0 3.8436335451 5.0556276434 1.8511520862 0 2.1230097603 4.6826923403 2.0282998142 0 3.860370554 -0.6677959151 1.2249749018 0 -2.5956425643 2.8270465736 -1.3551581932 0 4.81332248 -2.4881158582 -2.4199156234