Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization triflumizole_E CONF64 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-2950821/Gau-3193.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950821/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF64/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 CONF64 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 1.7291 1.3408 1.3359 1.3374 1.3972 1.4177 1.397 1.3821 1.3698 1.2658 1.388 1.2969 1.3766 1.5152 1.0958 1.0935 1.5123 1.0976 1.0981 1.4007 1.3929 1.5206 1.0933 1.0928 1.3871 1.4982 1.3831 1.0822 1.3844 1.0807 1.3528 1.0753 1.0896 1.0911 1.0913 1.0755 1.3841 1.0811 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.1078 125.2372 128.2087 106.5002 122.8499 105.6403 116.4832 116.9486 126.5681 113.4772 111.4028 107.5007 108.457 108.6953 107.0822 108.7117 110.9076 110.0225 109.3008 110.7273 107.1696 120.0561 121.102 118.6426 111.3462 108.9599 109.5439 110.0058 109.7919 107.0931 120.4569 119.519 120.0203 121.115 119.4986 119.3792 119.5826 120.9038 119.5135 105.4134 122.337 132.2412 111.0016 111.4472 111.5854 107.4934 107.4596 107.6488 111.7244 123.3752 124.878 106.6144 106.8706 111.8488 106.7271 112.1661 112.235 119.3147 119.8029 120.8824 119.3651 119.756 120.878 110.7208 121.7264 127.5516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -68.1463 54.6037 171.63 178.7561 58.5599 -59.8352 -11.3579 168.7319 165.6058 -14.3043 177.6261 -3.3117 0.114 179.1762 -177.3338 1.0152 0.08 178.429 -178.7556 1.1447 -118.604 66.5948 -0.2354 -178.5547 0.312 -179.3134 -41.8737 -166.2343 77.6706 138.2265 13.8659 -102.2293 178.9318 -59.5583 57.2971 -59.8812 61.6287 178.4841 57.9554 179.4653 -63.6793 -176.1753 4.5253 -1.2472 179.4535 175.7315 -3.2885 0.8585 -178.1615 178.9199 -61.2947 59.0849 58.0209 177.8063 -61.8141 -59.5896 60.1957 -179.4246 0.8941 -179.2173 -179.8101 0.0785 58.5296 178.2648 -61.5831 -120.7729 -1.0376 119.1145 -0.1155 179.9185 178.9057 -1.0604 179.5087 -0.1302 -0.3816 179.9796 -0.2623 179.3358 -179.1919 0.4062 -179.8967 -0.2592 0.0689 179.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2153.1402132699 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= 1.55D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.62D-07 NBFU= 602 Berny optimization. local minimum Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00367 0.00484 0.00647 0.00764 0.00819 0.01584 0.01729 0.01767 0.01921 0.02085 0.02249 0.02274 0.02281 0.02291 0.02296 0.02302 0.02331 0.02385 0.02447 0.02526 0.02767 0.03808 0.04048 0.04791 0.04988 0.05197 0.05584 0.05609 0.05650 0.06139 0.07325 0.07917 0.08205 0.10633 0.11353 0.11548 0.12013 0.12077 0.13695 0.14358 0.15606 0.15893 0.15986 0.15998 0.16000 0.16004 0.16023 0.16059 0.16115 0.21519 0.22029 0.22224 0.22446 0.22884 0.23612 0.23710 0.24220 0.24535 0.24722 0.24965 0.25002 0.25083 0.25103 0.25570 0.26209 0.29441 0.30064 0.30607 0.31110 0.31793 0.33560 0.33889 0.33992 0.34409 0.34437 0.34476 0.34638 0.34674 0.34836 0.35142 0.35739 0.35853 0.35939 0.36277 0.36353 0.36664 0.37477 0.39466 0.42063 0.43502 0.43650 0.44650 0.45761 0.46676 0.47384 0.47586 0.48337 0.49111 0.49158 0.51001 0.51859 0.53627 0.54589 0.57398 0.57788 0.64911 0.85506 -2.99218786e-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 3.33109 2.56732 2.55671 2.56853 2.67957 2.72404 2.66534 2.63410 2.60678 2.40624 2.64592 2.47431 2.63067 2.87779 2.06491 2.06443 2.86626 2.07188 2.07429 2.66167 2.64633 2.89202 2.06915 2.06904 2.63325 2.84101 2.62552 2.04694 2.62338 2.04259 2.56873 2.03246 2.06533 2.06832 2.06827 2.03362 2.62698 2.04560 2.03776 1.97819 2.20213 2.22208 1.85895 2.14527 1.84163 2.03950 2.02067 2.22268 1.96965 1.93262 1.86953 1.89721 1.90241 1.89063 1.89646 1.91400 1.90373 1.92688 1.93835 1.88428 2.09451 2.11816 2.06665 1.94418 1.89906 1.90203 1.92171 1.92301 1.87220 2.10780 2.09263 2.08271 2.11469 2.07566 2.09282 2.08049 2.10163 2.10106 1.84282 2.12520 2.31504 1.93553 1.94001 1.93974 1.88221 1.88220 1.88171 1.94972 2.14020 2.19315 1.85535 1.85335 1.96416 1.85355 1.96531 1.96332 2.07973 2.09782 2.10563 2.07960 2.08687 2.11672 1.93161 2.12149 2.23008 -1.17771 0.95353 3.01171 -3.05448 1.12109 -0.93908 -0.24690 2.86878 2.88591 -0.28159 3.13508 -0.02170 0.00077 3.12717 -3.12951 -0.00345 0.00470 3.13076 -3.13521 0.03573 -2.09418 1.14319 -0.00796 -3.13345 0.00848 -3.12778 -0.86411 -3.01514 1.21064 2.24840 0.09737 -1.96003 -3.12890 -1.00721 1.02897 -1.02925 1.09244 3.12862 1.06028 -3.10121 -1.06503 -3.07588 0.07574 -0.02726 3.12436 3.06665 -0.07044 0.01935 -3.11775 -3.14027 -1.04653 1.04938 1.03444 3.12818 -1.05910 -1.02717 1.06657 -3.12071 0.01803 -3.12478 -3.13354 0.00684 0.98620 3.08292 -1.10649 -2.14550 -0.04878 2.04499 -0.00232 3.13639 3.13473 -0.00974 3.13823 -0.00036 -0.00214 -3.14074 -0.00565 3.13020 -3.12969 0.00616 3.13713 -0.00747 -0.00157 3.13701 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00006 0.00003 0.00005 -0.00024 -0.00025 -0.00024 0.00026 0.00024 0.00023 0.00020 0.00001 -0.00002 0.00004 0.00001 0.00007 0.00002 0.00005 -0.00001 0.00009 0.00011 -0.00023 -0.00016 -0.00011 -0.00005 0.00013 0.00004 -0.00018 -0.00015 -0.00018 -0.00021 -0.00017 -0.00021 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00009 -0.00003 -0.00002 0.00004 0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 -0.00001 -0.00001 0.00005 0.00005 0.00009 0.00008 0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00010 -0.00000 -0.00007 0.00003 0.00000 -0.00003 -0.00000 -0.00003 3.33108 2.56733 2.55671 2.56854 2.67957 2.72403 2.66535 2.63410 2.60679 2.40624 2.64590 2.47432 2.63067 2.87780 2.06490 2.06443 2.86627 2.07188 2.07429 2.66168 2.64633 2.89202 2.06915 2.06904 2.63323 2.84101 2.62552 2.04695 2.62339 2.04259 2.56873 2.03245 2.06533 2.06832 2.06827 2.03362 2.62697 2.04560 2.03776 1.97819 2.20214 2.22207 1.85895 2.14529 1.84163 2.03948 2.02067 2.22269 1.96961 1.93261 1.86954 1.89722 1.90243 1.89065 1.89645 1.91400 1.90372 1.92689 1.93835 1.88428 2.09453 2.11816 2.06663 1.94419 1.89905 1.90203 1.92171 1.92301 1.87220 2.10781 2.09263 2.08270 2.11470 2.07566 2.09282 2.08049 2.10163 2.10106 1.84283 2.12520 2.31503 1.93553 1.94001 1.93973 1.88221 1.88221 1.88171 1.94973 2.14020 2.19315 1.85534 1.85337 1.96418 1.85352 1.96530 1.96333 2.07974 2.09782 2.10563 2.07960 2.08688 2.11671 1.93161 2.12149 2.23008 -1.17765 0.95357 3.01176 -3.05472 1.12085 -0.93932 -0.24664 2.86902 2.88614 -0.28139 3.13509 -0.02172 0.00081 3.12718 -3.12943 -0.00343 0.00474 3.13074 -3.13513 0.03585 -2.09441 1.14303 -0.00807 -3.13350 0.00862 -3.12774 -0.86430 -3.01529 1.21046 2.24819 0.09719 -1.96024 -3.12887 -1.00717 1.02900 -1.02921 1.09248 3.12865 1.06032 -3.10117 -1.06499 -3.07584 0.07572 -0.02729 3.12427 3.06662 -0.07047 0.01939 -3.11770 -3.14021 -1.04648 1.04943 1.03450 3.12824 -1.05904 -1.02711 1.06663 -3.12065 0.01802 -3.12479 -3.13348 0.00689 0.98629 3.08300 -1.10644 -2.14547 -0.04876 2.04498 -0.00233 3.13638 3.13471 -0.00976 3.13824 -0.00032 -0.00213 -3.14069 -0.00575 3.13019 -3.12976 0.00619 3.13713 -0.00750 -0.00157 3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000787 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.024617e-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 1.7627 1.3586 1.353 1.3592 1.418 1.4415 1.4104 1.3939 1.3795 1.2733 1.4002 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3935 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0929 1.0945 1.0945 1.0761 1.3901 1.0825 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 38 113.3421 126.1725 127.3158 106.5102 122.9151 105.5178 116.8548 115.7757 127.35 112.8527 110.7312 107.1163 108.7021 108.9999 108.3252 108.6591 109.664 109.0756 110.4023 111.0594 107.9615 120.0067 121.3619 118.4104 111.3936 108.8082 108.9785 110.1058 110.1803 107.2691 120.768 119.8988 119.3307 121.163 118.9265 119.91 119.2035 120.4147 120.3818 105.5859 121.7648 132.6419 110.8977 111.1544 111.1387 107.8429 107.8421 107.8138 111.7108 122.6244 125.6581 106.3037 106.1893 112.5382 106.2005 112.604 112.4899 119.1599 120.1962 120.6437 119.1522 119.5687 121.2789 110.673 121.5521 127.774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -67.4778 54.6333 172.5582 -175.0086 64.2339 -53.8051 -14.1464 164.369 165.3507 -16.1338 179.627 -1.2432 0.0441 179.1739 -179.3075 -0.1975 0.2691 179.3792 -179.6345 2.0473 -119.9876 65.4999 -0.4561 -179.5336 0.4861 -179.2084 -49.5101 -172.755 69.3647 128.8237 5.5789 -112.3014 -179.2728 -57.7088 58.9556 -58.9718 62.5922 179.2567 60.7496 -177.6864 -61.022 -176.2351 4.3396 -1.562 179.0127 175.7063 -4.0362 1.1088 -178.6337 -179.9243 -59.9619 60.1249 59.2691 179.2315 -60.6817 -58.8524 61.11 -178.8032 1.0331 -179.0366 -179.5384 0.3919 56.5052 176.6385 -63.3973 -122.9283 -2.795 117.1692 -0.1331 179.7019 179.6069 -0.5581 179.8075 -0.0206 -0.1229 -179.9509 -0.3236 179.347 -179.3178 0.3528 179.7444 -0.4282 -0.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409855350 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 6.050230 0.000000 5.149567 2.146285 0.000000 6.033388 2.151090 2.145169 0.000000 7.719981 4.255357 6.219264 5.690062 0.000000 8.051108 4.054459 5.867455 4.405297 2.851878 0.000000 5.895449 2.898322 4.161081 2.880483 3.550404 2.265225 0.000000 10.241846 5.935479 7.831739 6.244805 4.066760 2.207652 4.441697 0.000000 6.710825 3.339022 5.025546 3.878271 2.436143 1.397044 1.265826 3.558767 0.000000 6.643680 3.923709 5.649514 4.994524 1.397209 2.483175 2.486662 4.234443 1.515191 0.000000 7.752860 3.489903 5.517181 5.275333 1.417696 3.392627 3.839878 4.641402 2.987142 2.362246 0.000000 4.509743 2.944897 3.644139 2.973581 4.115835 3.580120 1.387969 5.777106 2.331272 2.921974 4.321061 0.000000 9.147473 4.679413 6.706725 6.527788 2.381705 4.389641 5.263931 5.026115 4.321589 3.667325 1.512299 5.828580 0.000000 3.983830 2.353181 2.353611 2.355801 4.905954 4.555275 2.415768 6.737577 3.397380 3.936107 4.723289 1.400721 6.180916 0.000000 3.981413 4.254266 4.755627 4.270319 4.570314 4.338246 2.421607 6.439856 3.058272 3.224767 5.070528 1.392949 6.562342 2.402677 0.000000 2.693315 3.429734 2.696553 3.420924 5.895803 5.862607 3.684277 8.063025 4.619740 4.902355 5.712032 2.419896 7.144507 1.387127 2.771799 0.000000 8.640597 4.277168 5.899535 4.106806 4.132977 1.382069 2.767991 2.245655 2.467765 3.793410 4.403590 4.149409 5.291830 4.929127 5.074205 6.293907 0.000000 9.550092 4.707816 6.559586 6.682338 3.736997 5.416237 6.055584 6.076302 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5.835192 1.075529 6.478030 3.245985 4.031375 6.243996 6.583558 2.232765 4.867653 4.787168 3.920682 5.336135 5.702803 6.755814 5.054417 6.467562 0.000000 10.088697 5.425846 7.084817 7.501728 4.572211 6.465354 7.001908 7.063038 6.340119 5.813408 3.469744 7.369254 2.174816 7.298093 8.245803 8.080388 7.040736 1.092926 6.504832 6.737956 8.953321 8.863341 7.361957 5.981645 6.591279 3.763728 3.784657 2.510242 2.508729 8.562385 8.274277 7.371677 0.000000 8.417089 4.247496 5.676422 6.412847 4.105953 6.096596 6.057383 7.233254 5.614039 5.066849 2.781525 6.140586 2.179224 5.895579 6.981123 6.512697 6.757998 1.094507 6.454077 5.441827 7.518424 7.291378 7.391094 4.946357 5.973508 3.119491 2.599288 3.081600 2.527581 7.447083 6.645917 6.918592 1.767907 0.000000 9.155992 3.864292 5.575167 5.849312 4.099033 5.364703 5.716874 6.208357 5.249241 5.100737 2.782554 6.150304 2.179007 5.971680 7.216581 6.875332 5.734944 1.094480 5.692612 5.204598 7.987541 7.820553 6.214620 5.287344 6.034842 2.573846 3.150663 2.523536 3.082017 7.627903 7.045124 5.895293 1.767876 1.768834 0.000000 9.288997 5.696199 7.691969 6.542097 2.571076 2.159084 4.047438 2.124923 2.822883 2.687586 3.742096 5.109090 4.381197 6.216260 5.485547 7.390935 3.252624 5.761358 1.076147 6.425799 6.785503 7.621466 3.200221 3.769906 2.402929 3.816247 4.566323 3.939406 4.686979 4.976214 8.268095 4.230180 6.397284 6.376115 5.846988 0.000000 2.875419 6.037567 6.020426 6.025290 6.234248 6.463691 4.586905 8.521462 5.153680 4.991770 6.598626 3.408955 7.999116 3.872502 2.148252 3.402155 7.292361 8.722919 7.376359 5.375828 1.082485 2.153658 8.472330 4.168649 5.078306 6.747006 5.967523 8.648494 8.072225 2.473957 4.292630 7.110288 9.739032 8.319437 8.885536 7.289534 0.000000 10.922680 6.108703 7.795889 5.962227 5.730968 3.248213 5.007782 2.161423 4.586971 5.694107 6.054625 6.399290 6.654891 7.116869 7.303338 8.499452 2.192328 7.385089 3.174148 6.647821 8.652564 9.167893 1.078338 6.619761 5.908897 5.314109 6.926735 6.024013 7.486347 7.079572 9.156736 2.749115 8.004301 8.143975 6.821183 4.184532 9.405390 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295966 0.1396364 0.1337031 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2145.2818570449 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 -0.0412478068 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 2126.5298399704 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 -0.0403787072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.5901519724 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 -0.0410155380 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.8317448405 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 -0.0410372964 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 2143.2288853746 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 -0.0409846712 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 2143.6611964739 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 -0.0410354980 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 2143.2655937979 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 -0.0410019659 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 2143.9612276867 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 -0.0410342047 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 2143.6047683424 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 -0.0410053363 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 2143.3838418090 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 -0.0409991511 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 2143.5359376508 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 -0.0410114863 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 2143.6436364871 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 -0.0410117108 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 2143.4669093701 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 -0.0410030431 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 2143.6416046679 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 -0.0410158245 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 2143.5348195453 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 -0.0410057556 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 2143.5687885213 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 -0.0410085943 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 2143.5796906007 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 -0.0410126863 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 2143.5296752188 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 -0.0410057592 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69585349886 -1579.89425741139 -0.198403912535 -1580.16931330282 -0.275055891428 -1580.19180542796 -0.022492125140 -1580.20385351668 -0.012048088722 -1580.20434340985 -0.000489893168 -1580.20439709099 -0.000053681139 -1580.20440345876 -0.000006367773 -1580.20440376066 -0.000000301902 -1580.20440382776 -0.000000067099 -1580.20440383256 -0.000000004797 -1580.20440383313 -0.000000000569 -1580.20440383305 0.000000000083 -1580.20440383296 0.000000000092 -1580.20440383312 -0.000000000161 -1580.20440383 15 1.575505755570e+03 -8.022173199179e+03 2.713353467386e+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. -1.25814127e+00 5.19568609e-01 -1.34694037e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014570883 0.004591259 0.001550590 0.013917423 0.005205717 0.008178865 -0.010210435 -0.005149795 0.011590317 0.005503780 -0.015015290 -0.006727925 0.009041142 0.007633786 -0.000950243 -0.001915028 0.001622780 0.000627909 -0.002397949 -0.008165937 -0.001768354 0.015440279 -0.000816665 -0.003694638 -0.000071437 0.005796935 -0.000244614 -0.009298490 0.002019326 -0.007431931 -0.001547353 -0.004319300 0.010554227 -0.000819512 0.000812514 -0.000201714 0.002009902 0.001123301 -0.000127651 -0.001702092 0.000407493 -0.000505214 0.000503013 0.002536435 -0.004860561 -0.003527393 -0.001799028 0.004177526 -0.004045610 -0.009672242 0.000865173 0.000479537 -0.000978471 0.003779225 0.000213372 0.016168838 -0.000349064 -0.007332422 0.010782959 -0.007594363 -0.000381576 0.003142323 -0.004066032 0.007411769 -0.002557060 -0.000418155 0.003398505 -0.012936217 -0.000515432 0.000866434 -0.000656618 0.000770906 0.001112081 -0.000516600 -0.000294191 -0.000455048 -0.000781889 -0.001900864 -0.000954366 0.000914375 -0.000895937 0.000754808 -0.000497057 -0.001182528 -0.000467854 0.001595566 -0.000913451 0.001533870 0.000070157 0.000051558 0.000763583 -0.000915384 0.000834072 -0.000225160 0.000588013 -0.000000054 0.001974610 0.000767252 0.001211148 -0.002134846 0.000911794 0.000619035 -0.000246696 -0.002334682 -0.000468374 -0.001913943 0.000289219 0.000705052 -0.001015444 0.000710851 -0.000428102 0.000309430 -0.000578657 0.000023790 0.016168838 0.005024967 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20808790512 -1580.20847225692 -0.000384351800 -1580.20847592748 -0.000003670565 -1580.20847695701 -0.000001029528 -1580.20847710965 -0.000000152640 -1580.20847714100 -0.000000031345 -1580.20847714340 -0.000000002406 -1580.20847714342 -0.000000000015 -1580.20847714336 0.000000000060 -1580.20847714340 -0.000000000040 -1580.20847714 10 1.574847147687e+03 -8.002465952168e+03 2.703911252581e+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) PT150201.700S Sun Dec 12 15:14:11 2021 -1.41855721e+00 2.90661104e-01 -1.44767318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2084771 3.225E-9 4.623E-6 -18.4209749,8.5036939,9.917281,-0.2365564,9.3397146,-3.834169 C01 [X(C15H15Cl1F3N3O1)] -1.3297388 1.5420105 -0.215741 0.000002975 -0.000002293 0.000005675 0.000005393 0.000004603 0.000007498 0.000002451 0.000000381 0.000004749 -0.000001093 -0.000007038 0.000005185 -0.000004145 -0.000000801 0.000001706 0.000000119 -0.000009623 -0.000004388 -0.000002967 -0.000003416 0.000008187 -0.000000681 -0.000010014 -0.000012260 -0.000004464 0.000006067 -0.000003638 -0.000003072 0.000003322 -0.000006873 0.000003743 -0.000000921 -0.000007967 0.000008856 -0.000003235 0.000001335 0.000003823 0.000002918 -0.000003261 -0.000013857 0.000005714 0.000007956 -0.000002558 -0.000003823 0.000003060 0.000009002 -0.000005307 0.000006351 0.000001642 0.000001250 -0.000002391 0.000005384 0.000003263 -0.000000765 -0.000008194 0.000001297 0.000005547 -0.000000486 0.000007615 -0.000002664 -0.000003386 -0.000005524 0.000006507 -0.000004915 0.000006919 -0.000002168 -0.000000746 0.000001166 0.000005518 0.000001888 -0.000001479 0.000000138 -0.000002197 -0.000002983 -0.000002589 -0.000000500 0.000002275 -0.000001383 0.000001672 0.000003321 -0.000001863 0.000001686 0.000002609 -0.000005953 0.000002233 0.000002481 -0.000005963 -0.000003959 -0.000003310 0.000000427 0.000001535 0.000000400 0.000006304 -0.000001762 -0.000001582 0.000001721 0.000003773 0.000005828 -0.000005049 0.000004496 0.000005034 -0.000003529 0.000004527 0.000005351 -0.000002945 -0.000001548 -0.000004255 -0.000004725 -0.000002505 -0.000003116 0.000002510 -0.000002163 -0.000003097 0.000000001 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-CIBELES2-332 PAULAPLA Optimization triflumizole_E CONF64 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 CONF64 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/CONF64/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 1.7627 1.3586 1.353 1.3592 1.418 1.4415 1.4104 1.3939 1.3795 1.2733 1.4002 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3935 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0929 1.0945 1.0945 1.0761 1.3901 1.0825 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 38 113.3421 126.1725 127.3158 106.5102 122.9151 105.5178 116.8548 115.7757 127.35 112.8527 110.7312 107.1163 108.7021 108.9999 108.3252 108.6591 109.664 109.0756 110.4023 111.0594 107.9615 120.0067 121.3619 118.4104 111.3936 108.8082 108.9785 110.1058 110.1803 107.2691 120.768 119.8988 119.3307 121.163 118.9265 119.91 119.2035 120.4147 120.3818 105.5859 121.7648 132.6419 110.8977 111.1544 111.1387 107.8429 107.8421 107.8138 111.7108 122.6244 125.6581 106.3037 106.1893 112.5382 106.2005 112.604 112.4899 119.1599 120.1962 120.6437 119.1522 119.5687 121.2789 110.673 121.5521 127.774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -67.4778 54.6333 172.5582 -175.0086 64.2339 -53.8051 -14.1464 164.369 165.3507 -16.1338 179.627 -1.2432 0.0441 179.1739 -179.3075 -0.1975 0.2691 179.3792 -179.6345 2.0473 -119.9876 65.4999 -0.4561 -179.5336 0.4861 -179.2084 -49.5101 -172.755 69.3647 128.8237 5.5789 -112.3014 -179.2728 -57.7088 58.9556 -58.9718 62.5922 179.2567 60.7496 -177.6864 -61.022 -176.2351 4.3396 -1.562 179.0127 175.7063 -4.0362 1.1088 -178.6337 -179.9243 -59.9619 60.1249 59.2691 179.2315 -60.6817 -58.8524 61.11 -178.8032 1.0331 -179.0366 -179.5384 0.3919 56.5052 176.6385 -63.3973 -122.9283 -2.795 117.1692 -0.1331 179.7019 179.6069 -0.5581 179.8075 -0.0206 -0.1229 -179.9509 -0.3236 179.347 -179.3178 0.3528 179.7444 -0.4282 -0.0898 179.7376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00224 0.00307 0.00452 0.00461 0.00573 0.00663 0.01030 0.01180 0.01351 0.01724 0.01799 0.01894 0.01985 0.02067 0.02316 0.02559 0.02636 0.02710 0.02783 0.03164 0.03604 0.03834 0.04250 0.04493 0.04523 0.04779 0.05169 0.05333 0.05895 0.05942 0.06217 0.06753 0.07818 0.09842 0.10018 0.10342 0.10546 0.10735 0.11351 0.11398 0.12037 0.12049 0.12086 0.12226 0.12522 0.13779 0.13915 0.14185 0.15486 0.15922 0.16623 0.17667 0.18174 0.18979 0.19484 0.19599 0.20736 0.21411 0.22569 0.22740 0.23352 0.23546 0.23623 0.23868 0.24534 0.25053 0.25866 0.27178 0.28886 0.28908 0.30086 0.31296 0.31700 0.31922 0.32093 0.32295 0.32553 0.32940 0.33174 0.33443 0.33681 0.33804 0.34126 0.34847 0.35080 0.35915 0.36193 0.36452 0.36949 0.37170 0.37730 0.38409 0.38982 0.39297 0.40481 0.42019 0.42738 0.43966 0.45463 0.46484 0.46667 0.47607 0.49614 0.50482 0.51623 0.57751 0.86228 Angle between quadratic step and forces= 73.02 degrees. 1 2 0.00022494 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33109 2.56732 2.55671 2.56853 2.67957 2.72404 2.66534 2.63410 2.60678 2.40624 2.64592 2.47431 2.63067 2.87779 2.06491 2.06443 2.86626 2.07188 2.07429 2.66167 2.64633 2.89202 2.06915 2.06904 2.63325 2.84101 2.62552 2.04694 2.62338 2.04259 2.56873 2.03246 2.06533 2.06832 2.06827 2.03362 2.62698 2.04560 2.03776 1.97819 2.20213 2.22208 1.85895 2.14527 1.84163 2.03950 2.02067 2.22268 1.96965 1.93262 1.86953 1.89721 1.90241 1.89063 1.89646 1.91400 1.90373 1.92688 1.93835 1.88428 2.09451 2.11816 2.06665 1.94418 1.89906 1.90203 1.92171 1.92301 1.87220 2.10780 2.09263 2.08271 2.11469 2.07566 2.09282 2.08049 2.10163 2.10106 1.84282 2.12520 2.31504 1.93553 1.94001 1.93974 1.88221 1.88220 1.88171 1.94972 2.14020 2.19315 1.85535 1.85335 1.96416 1.85355 1.96531 1.96332 2.07973 2.09782 2.10563 2.07960 2.08687 2.11672 1.93161 2.12149 2.23008 -1.17771 0.95353 3.01171 -3.05448 1.12109 -0.93908 -0.24690 2.86878 2.88591 -0.28159 3.13508 -0.02170 0.00077 3.12717 -3.12951 -0.00345 0.00470 3.13076 -3.13521 0.03573 -2.09418 1.14319 -0.00796 -3.13345 0.00848 -3.12778 -0.86411 -3.01514 1.21064 2.24840 0.09737 -1.96003 -3.12890 -1.00721 1.02897 -1.02925 1.09244 3.12862 1.06028 -3.10121 -1.06503 -3.07588 0.07574 -0.02726 3.12436 3.06665 -0.07044 0.01935 -3.11775 -3.14027 -1.04653 1.04938 1.03444 3.12818 -1.05910 -1.02717 1.06657 -3.12071 0.01803 -3.12478 -3.13354 0.00684 0.98620 3.08292 -1.10649 -2.14550 -0.04878 2.04499 -0.00232 3.13639 3.13473 -0.00974 3.13823 -0.00036 -0.00214 -3.14074 -0.00565 3.13020 -3.12969 0.00616 3.13713 -0.00747 -0.00157 3.13701 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00009 0.00003 0.00006 -0.00028 -0.00029 -0.00029 0.00015 0.00002 0.00019 0.00005 0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00014 0.00029 -0.00040 -0.00035 -0.00006 -0.00002 0.00006 0.00002 -0.00023 -0.00016 -0.00023 -0.00039 -0.00032 -0.00038 0.00010 0.00011 0.00010 0.00013 0.00013 0.00012 0.00011 0.00012 0.00011 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 0.00002 0.00003 0.00006 0.00016 0.00015 0.00015 0.00016 0.00016 0.00015 0.00016 0.00015 0.00015 0.00001 -0.00001 0.00005 0.00003 0.00007 0.00006 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00008 -0.00002 0.00001 0.00001 0.00005 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00009 0.00003 0.00006 -0.00028 -0.00029 -0.00029 0.00015 0.00002 0.00019 0.00005 0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00014 0.00029 -0.00040 -0.00035 -0.00006 -0.00002 0.00006 0.00002 -0.00023 -0.00016 -0.00023 -0.00039 -0.00032 -0.00038 0.00010 0.00011 0.00010 0.00013 0.00013 0.00012 0.00011 0.00012 0.00011 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 0.00002 0.00003 0.00006 0.00016 0.00015 0.00015 0.00016 0.00016 0.00015 0.00016 0.00015 0.00015 0.00001 -0.00001 0.00005 0.00003 0.00007 0.00006 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 3.33106 2.56733 2.55672 2.56854 2.67958 2.72402 2.66536 2.63409 2.60677 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66169 2.64633 2.89202 2.06915 2.06904 2.63322 2.84100 2.62552 2.04695 2.62340 2.04259 2.56873 2.03246 2.06533 2.06832 2.06826 2.03362 2.62696 2.04560 2.03776 1.97819 2.20214 2.22207 1.85895 2.14529 1.84163 2.03947 2.02067 2.22270 1.96957 1.93260 1.86955 1.89722 1.90246 1.89066 1.89646 1.91401 1.90372 1.92689 1.93834 1.88428 2.09452 2.11818 2.06663 1.94419 1.89905 1.90203 1.92172 1.92301 1.87220 2.10782 2.09261 2.08271 2.11470 2.07567 2.09281 2.08049 2.10163 2.10106 1.84283 2.12520 2.31504 1.93553 1.94000 1.93973 1.88221 1.88221 1.88171 1.94972 2.14021 2.19313 1.85534 1.85336 1.96417 1.85352 1.96531 1.96333 2.07974 2.09781 2.10563 2.07959 2.08689 2.11670 1.93161 2.12149 2.23007 -1.17762 0.95356 3.01177 -3.05476 1.12080 -0.93937 -0.24675 2.86880 2.88611 -0.28153 3.13511 -0.02166 0.00077 3.12718 -3.12950 -0.00348 0.00474 3.13076 -3.13508 0.03602 -2.09458 1.14283 -0.00802 -3.13347 0.00854 -3.12776 -0.86435 -3.01530 1.21042 2.24801 0.09705 -1.96041 -3.12880 -1.00710 1.02907 -1.02912 1.09257 3.12874 1.06039 -3.10109 -1.06492 -3.07588 0.07571 -0.02730 3.12429 3.06664 -0.07043 0.01938 -3.11769 -3.14011 -1.04638 1.04952 1.03460 3.12834 -1.05894 -1.02701 1.06672 -3.12056 0.01804 -3.12478 -3.13349 0.00687 0.98627 3.08299 -1.10645 -2.14547 -0.04876 2.04499 -0.00232 3.13639 3.13470 -0.00977 3.13824 -0.00033 -0.00213 -3.14070 -0.00568 3.13021 -3.12972 0.00616 3.13712 -0.00751 -0.00158 3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000955 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.067367e-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 1.7627 1.3586 1.353 1.3592 1.418 1.4415 1.4104 1.3939 1.3795 1.2733 1.4002 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3935 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0929 1.0945 1.0945 1.0761 1.3901 1.0825 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 38 113.3421 126.1725 127.3158 106.5102 122.9151 105.5178 116.8548 115.7757 127.35 112.8527 110.7312 107.1163 108.7021 108.9999 108.3252 108.6591 109.664 109.0756 110.4023 111.0594 107.9615 120.0067 121.3619 118.4104 111.3936 108.8082 108.9785 110.1058 110.1803 107.2691 120.768 119.8988 119.3307 121.163 118.9265 119.91 119.2035 120.4147 120.3818 105.5859 121.7648 132.6419 110.8977 111.1544 111.1387 107.8429 107.8421 107.8138 111.7108 122.6244 125.6581 106.3037 106.1893 112.5382 106.2005 112.604 112.4899 119.1599 120.1962 120.6437 119.1522 119.5687 121.2789 110.673 121.5521 127.774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -67.4778 54.6333 172.5582 -175.0086 64.2339 -53.8051 -14.1464 164.369 165.3507 -16.1338 179.627 -1.2432 0.0441 179.1739 -179.3075 -0.1975 0.2691 179.3792 -179.6345 2.0473 -119.9876 65.4999 -0.4561 -179.5336 0.4861 -179.2084 -49.5101 -172.755 69.3647 128.8237 5.5789 -112.3014 -179.2728 -57.7088 58.9556 -58.9718 62.5922 179.2567 60.7496 -177.6864 -61.022 -176.2351 4.3396 -1.562 179.0127 175.7063 -4.0362 1.1088 -178.6337 -179.9243 -59.9619 60.1249 59.2691 179.2315 -60.6817 -58.8524 61.11 -178.8032 1.0331 -179.0366 -179.5384 0.3919 56.5052 176.6385 -63.3973 -122.9283 -2.795 117.1692 -0.1331 179.7019 179.6069 -0.5581 179.8075 -0.0206 -0.1229 -179.9509 -0.3236 179.347 -179.3178 0.3528 179.7444 -0.4282 -0.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5296752188 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 -0.0410057592 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.122670 0.000000 5.179340 2.169837 0.000000 6.067896 2.173211 2.168884 0.000000 7.704863 4.175881 6.141287 5.695484 0.000000 8.128670 4.065260 5.925307 4.495794 2.895622 0.000000 5.952096 2.902812 4.202192 2.942802 3.534172 2.287632 0.000000 10.339666 5.943538 7.900023 6.356045 4.133900 2.225664 4.488274 0.000000 6.772870 3.370493 5.082803 3.965438 2.450912 1.410436 1.273326 3.585944 0.000000 6.726353 3.990000 5.722388 5.097984 1.417965 2.485250 2.508647 4.227574 1.522863 0.000000 7.535847 3.291514 5.277573 5.171573 1.441499 3.493288 3.748506 4.836507 2.992883 2.389202 0.000000 4.554133 2.967609 3.677548 3.020364 4.083401 3.613701 1.400158 5.832596 2.349340 2.958578 4.154928 0.000000 8.825757 4.415801 6.365452 6.407715 2.403645 4.582887 5.213421 5.386872 4.378010 3.698751 1.516761 5.665996 0.000000 4.020010 2.381523 2.377873 2.381375 4.848538 4.593970 2.432453 6.793909 3.428388 3.989979 4.502659 1.408498 5.921029 0.000000 4.021024 4.290205 4.789517 4.314853 4.570203 4.379932 2.441804 6.507086 3.077304 3.260046 4.928767 1.400376 6.420577 2.412844 0.000000 2.723697 3.468993 2.706884 3.430465 5.841286 5.909330 3.709733 8.127117 4.657352 4.965239 5.469327 2.435908 6.825978 1.393455 2.788023 0.000000 8.750579 4.237134 5.942578 4.187160 4.137459 1.393904 2.822136 2.263126 2.500611 3.808123 4.440265 4.214556 5.422023 4.980570 5.163209 6.356907 0.000000 9.082795 4.370749 6.078327 6.470002 3.770919 5.606694 5.959936 6.467345 5.367511 4.902469 2.517162 6.289660 1.530391 6.207279 7.194327 7.013372 6.209370 0.000000 9.241486 5.223996 7.199700 5.845063 2.961293 1.379451 3.587286 1.309351 2.500226 2.941997 3.848275 4.830368 4.597205 5.871601 5.409530 7.145009 2.222326 5.809481 0.000000 5.219112 1.358567 1.352954 1.359207 5.078872 4.613662 2.861142 6.644532 3.766921 4.543233 4.412649 2.520936 5.665593 1.503396 3.794971 2.500861 4.688296 5.674754 5.915228 0.000000 2.730960 4.982004 4.967480 4.972675 5.614846 5.741883 3.713358 7.885691 4.403523 4.400423 5.830199 2.430024 7.269425 2.790024 1.389365 2.421492 6.497893 7.907887 6.767662 4.293367 0.000000 1.762735 4.635185 4.094961 4.601646 6.160615 6.374891 4.189552 8.589613 5.033847 5.120386 6.050578 2.791412 7.436700 2.399287 2.396867 1.388232 6.991884 7.811539 7.514562 3.774014 1.390137 0.000000 10.065556 5.413663 7.204949 5.461406 4.706207 2.192917 4.114853 1.392091 3.564899 4.624553 5.126673 5.514344 5.830072 6.322560 6.372708 7.699218 1.359315 6.679686 2.151190 5.987577 7.737047 8.303467 0.000000 5.751396 3.827503 5.275222 4.995759 2.074022 3.387557 2.647714 5.285149 2.140153 1.092704 2.622082 2.536449 3.993609 3.430337 2.652702 4.181694 4.605423 5.021719 4.013877 4.216792 3.573693 4.226760 5.566968 0.000000 7.182701 5.043710 6.709442 5.963777 2.028764 2.822189 3.148500 4.222074 2.143785 1.092449 3.304727 3.604111 4.424570 4.803466 3.553694 5.696771 4.198632 5.762954 2.925055 5.500054 4.689364 5.634272 4.834186 1.771465 0.000000 7.572051 2.521214 4.649101 4.315062 2.084143 3.012324 3.261512 4.438621 2.681150 2.687000 1.096394 3.861181 2.159189 4.104649 4.886053 5.233497 3.685396 2.759494 3.609526 3.731761 5.870753 6.002202 4.456466 3.019920 3.685508 0.000000 6.658123 3.096029 4.789606 5.063951 2.077743 4.167600 3.819602 5.774613 3.326055 2.599103 1.097666 3.839284 2.168397 3.997277 4.517568 4.751474 5.129454 2.784138 4.705041 4.069956 5.203620 5.291295 5.982583 2.350533 3.557544 1.774598 0.000000 9.665575 4.926189 6.997637 6.750877 2.619248 4.366514 5.462178 4.723118 4.501630 3.978283 2.137838 6.147662 1.094949 6.529544 6.937620 7.561925 5.107034 2.166350 4.125162 6.200151 7.921506 8.186811 5.269579 4.526288 4.574339 2.494225 3.061360 0.000000 8.976385 5.236514 7.084048 7.248443 2.631813 5.239820 5.820974 6.003990 4.924472 3.937831 2.139979 6.142974 1.094891 6.465788 6.697798 7.240530 6.233563 2.167250 5.123244 6.405533 7.454661 7.689922 6.614163 4.127899 4.495323 3.056303 2.496824 1.763373 0.000000 4.876671 5.006970 5.760311 5.042343 4.469895 4.152624 2.665583 6.107123 2.984924 3.065631 5.132798 2.145172 6.587339 3.393095 1.083197 3.871183 5.046201 7.550855 4.998176 4.662714 2.145812 3.380890 6.123927 2.684233 3.024621 5.169425 4.879678 6.990030 6.796909 0.000000 2.858770 3.712534 2.342309 3.652774 6.592026 6.727024 4.582578 8.915946 5.535645 5.855726 6.024945 3.416355 7.272340 2.152919 3.868898 1.080892 7.070434 7.239200 7.983300 2.703740 3.399201 2.147866 8.412892 5.071892 6.658297 5.742144 5.254722 8.056987 7.717295 4.952064 0.000000 8.311988 3.793525 5.231867 3.306442 4.722329 2.162909 2.628933 3.322067 2.801632 4.263894 4.803372 3.912094 5.883903 4.469011 4.994730 5.835192 1.075529 6.478030 3.245985 4.031375 6.243996 6.583558 2.232765 4.867653 4.787168 3.920682 5.336135 5.702803 6.755814 5.054417 6.467562 0.000000 10.088697 5.425846 7.084817 7.501728 4.572211 6.465354 7.001908 7.063038 6.340119 5.813408 3.469744 7.369254 2.174816 7.298093 8.245803 8.080388 7.040736 1.092926 6.504832 6.737956 8.953321 8.863341 7.361957 5.981645 6.591279 3.763728 3.784657 2.510242 2.508729 8.562385 8.274277 7.371677 0.000000 8.417089 4.247496 5.676422 6.412847 4.105953 6.096596 6.057383 7.233254 5.614039 5.066849 2.781525 6.140586 2.179224 5.895579 6.981123 6.512697 6.757998 1.094507 6.454077 5.441827 7.518424 7.291378 7.391094 4.946357 5.973508 3.119491 2.599288 3.081600 2.527581 7.447083 6.645917 6.918592 1.767907 0.000000 9.155992 3.864292 5.575167 5.849312 4.099033 5.364703 5.716874 6.208357 5.249241 5.100737 2.782554 6.150304 2.179007 5.971680 7.216581 6.875332 5.734944 1.094480 5.692612 5.204598 7.987541 7.820553 6.214620 5.287344 6.034842 2.573846 3.150663 2.523536 3.082017 7.627903 7.045124 5.895293 1.767876 1.768834 0.000000 9.288997 5.696199 7.691969 6.542097 2.571076 2.159084 4.047438 2.124923 2.822883 2.687586 3.742096 5.109090 4.381197 6.216260 5.485547 7.390935 3.252624 5.761358 1.076147 6.425799 6.785503 7.621466 3.200221 3.769906 2.402929 3.816247 4.566323 3.939406 4.686979 4.976214 8.268095 4.230180 6.397284 6.376115 5.846988 0.000000 2.875419 6.037567 6.020426 6.025290 6.234248 6.463691 4.586905 8.521462 5.153680 4.991770 6.598626 3.408955 7.999116 3.872502 2.148252 3.402155 7.292361 8.722919 7.376359 5.375828 1.082485 2.153658 8.472330 4.168649 5.078306 6.747006 5.967523 8.648494 8.072225 2.473957 4.292630 7.110288 9.739032 8.319437 8.885536 7.289534 0.000000 10.922680 6.108703 7.795889 5.962227 5.730968 3.248213 5.007782 2.161423 4.586971 5.694107 6.054625 6.399290 6.654891 7.116869 7.303338 8.499452 2.192328 7.385089 3.174148 6.647821 8.652564 9.167893 1.078338 6.619761 5.908897 5.314109 6.926735 6.024013 7.486347 7.079572 9.156736 2.749115 8.004301 8.143975 6.821183 4.184532 9.405390 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295966 0.1396364 0.1337031 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 617 616 616 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847714348 -1580.20847714 1 1.574847148793e+03 -8.002465957866e+03 2.703911257172e+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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.23D+02 8.87D+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= 4.57D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.08D-01 7.67D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.29D-03 6.46D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.57D-06 2.73D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.94D-08 1.10D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.92D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.08D-14 2.32D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.46D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.17D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.225 -34.239 239.015 12.621 11.921 282.267 416.972 -35.358 248.295 7.898 14.141 305.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92911.800S Sun Dec 12 16:18:48 2021 -1.41855837e+00 2.90660947e-01 -1.44767280e+00 4.16225271e+02 -3.42386603e+01 2.39015139e+02 1.26209063e+01 1.19213989e+01 2.82266786e+02 -5.0240 0.0010 0.0012 0.0013 5.6883 10.2070 19.6825 30.1692 41.3424 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 19.5100 30.0975 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0.000005034 -0.000003530 0.000004527 0.000005348 -0.000002946 -0.000001543 -0.000004255 -0.000004726 -0.000002503 -0.000003120 0.000002514 -0.000002153 -0.000003097 -0.000000001 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/CONF64/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 CONF64 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 2143.5296752188 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 -0.0410057592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122670 0.000000 5.179340 2.169837 0.000000 6.067896 2.173211 2.168884 0.000000 7.704863 4.175881 6.141287 5.695484 0.000000 8.128670 4.065260 5.925307 4.495794 2.895622 0.000000 5.952096 2.902812 4.202192 2.942802 3.534172 2.287632 0.000000 10.339666 5.943538 7.900023 6.356045 4.133900 2.225664 4.488274 0.000000 6.772870 3.370493 5.082803 3.965438 2.450912 1.410436 1.273326 3.585944 0.000000 6.726353 3.990000 5.722388 5.097984 1.417965 2.485250 2.508647 4.227574 1.522863 0.000000 7.535847 3.291514 5.277573 5.171573 1.441499 3.493288 3.748506 4.836507 2.992883 2.389202 0.000000 4.554133 2.967609 3.677548 3.020364 4.083401 3.613701 1.400158 5.832596 2.349340 2.958578 4.154928 0.000000 8.825757 4.415801 6.365452 6.407715 2.403645 4.582887 5.213421 5.386872 4.378010 3.698751 1.516761 5.665996 0.000000 4.020010 2.381523 2.377873 2.381375 4.848538 4.593970 2.432453 6.793909 3.428388 3.989979 4.502659 1.408498 5.921029 0.000000 4.021024 4.290205 4.789517 4.314853 4.570203 4.379932 2.441804 6.507086 3.077304 3.260046 4.928767 1.400376 6.420577 2.412844 0.000000 2.723697 3.468993 2.706884 3.430465 5.841286 5.909330 3.709733 8.127117 4.657352 4.965239 5.469327 2.435908 6.825978 1.393455 2.788023 0.000000 8.750579 4.237134 5.942578 4.187160 4.137459 1.393904 2.822136 2.263126 2.500611 3.808123 4.440265 4.214556 5.422023 4.980570 5.163209 6.356907 0.000000 9.082795 4.370749 6.078327 6.470002 3.770919 5.606694 5.959936 6.467345 5.367511 4.902469 2.517162 6.289660 1.530391 6.207279 7.194327 7.013372 6.209370 0.000000 9.241486 5.223996 7.199700 5.845063 2.961293 1.379451 3.587286 1.309351 2.500226 2.941997 3.848275 4.830368 4.597205 5.871601 5.409530 7.145009 2.222326 5.809481 0.000000 5.219112 1.358567 1.352954 1.359207 5.078872 4.613662 2.861142 6.644532 3.766921 4.543233 4.412649 2.520936 5.665593 1.503396 3.794971 2.500861 4.688296 5.674754 5.915228 0.000000 2.730960 4.982004 4.967480 4.972675 5.614846 5.741883 3.713358 7.885691 4.403523 4.400423 5.830199 2.430024 7.269425 2.790024 1.389365 2.421492 6.497893 7.907887 6.767662 4.293367 0.000000 1.762735 4.635185 4.094961 4.601646 6.160615 6.374891 4.189552 8.589613 5.033847 5.120386 6.050578 2.791412 7.436700 2.399287 2.396867 1.388232 6.991884 7.811539 7.514562 3.774014 1.390137 0.000000 10.065556 5.413663 7.204949 5.461406 4.706207 2.192917 4.114853 1.392091 3.564899 4.624553 5.126673 5.514344 5.830072 6.322560 6.372708 7.699218 1.359315 6.679686 2.151190 5.987577 7.737047 8.303467 0.000000 5.751396 3.827503 5.275222 4.995759 2.074022 3.387557 2.647714 5.285149 2.140153 1.092704 2.622082 2.536449 3.993609 3.430337 2.652702 4.181694 4.605423 5.021719 4.013877 4.216792 3.573693 4.226760 5.566968 0.000000 7.182701 5.043710 6.709442 5.963777 2.028764 2.822189 3.148500 4.222074 2.143785 1.092449 3.304727 3.604111 4.424570 4.803466 3.553694 5.696771 4.198632 5.762954 2.925055 5.500054 4.689364 5.634272 4.834186 1.771465 0.000000 7.572051 2.521214 4.649101 4.315062 2.084143 3.012324 3.261512 4.438621 2.681150 2.687000 1.096394 3.861181 2.159189 4.104649 4.886053 5.233497 3.685396 2.759494 3.609526 3.731761 5.870753 6.002202 4.456466 3.019920 3.685508 0.000000 6.658123 3.096029 4.789606 5.063951 2.077743 4.167600 3.819602 5.774613 3.326055 2.599103 1.097666 3.839284 2.168397 3.997277 4.517568 4.751474 5.129454 2.784138 4.705041 4.069956 5.203620 5.291295 5.982583 2.350533 3.557544 1.774598 0.000000 9.665575 4.926189 6.997637 6.750877 2.619248 4.366514 5.462178 4.723118 4.501630 3.978283 2.137838 6.147662 1.094949 6.529544 6.937620 7.561925 5.107034 2.166350 4.125162 6.200151 7.921506 8.186811 5.269579 4.526288 4.574339 2.494225 3.061360 0.000000 8.976385 5.236514 7.084048 7.248443 2.631813 5.239820 5.820974 6.003990 4.924472 3.937831 2.139979 6.142974 1.094891 6.465788 6.697798 7.240530 6.233563 2.167250 5.123244 6.405533 7.454661 7.689922 6.614163 4.127899 4.495323 3.056303 2.496824 1.763373 0.000000 4.876671 5.006970 5.760311 5.042343 4.469895 4.152624 2.665583 6.107123 2.984924 3.065631 5.132798 2.145172 6.587339 3.393095 1.083197 3.871183 5.046201 7.550855 4.998176 4.662714 2.145812 3.380890 6.123927 2.684233 3.024621 5.169425 4.879678 6.990030 6.796909 0.000000 2.858770 3.712534 2.342309 3.652774 6.592026 6.727024 4.582578 8.915946 5.535645 5.855726 6.024945 3.416355 7.272340 2.152919 3.868898 1.080892 7.070434 7.239200 7.983300 2.703740 3.399201 2.147866 8.412892 5.071892 6.658297 5.742144 5.254722 8.056987 7.717295 4.952064 0.000000 8.311988 3.793525 5.231867 3.306442 4.722329 2.162909 2.628933 3.322067 2.801632 4.263894 4.803372 3.912094 5.883903 4.469011 4.994730 5.835192 1.075529 6.478030 3.245985 4.031375 6.243996 6.583558 2.232765 4.867653 4.787168 3.920682 5.336135 5.702803 6.755814 5.054417 6.467562 0.000000 10.088697 5.425846 7.084817 7.501728 4.572211 6.465354 7.001908 7.063038 6.340119 5.813408 3.469744 7.369254 2.174816 7.298093 8.245803 8.080388 7.040736 1.092926 6.504832 6.737956 8.953321 8.863341 7.361957 5.981645 6.591279 3.763728 3.784657 2.510242 2.508729 8.562385 8.274277 7.371677 0.000000 8.417089 4.247496 5.676422 6.412847 4.105953 6.096596 6.057383 7.233254 5.614039 5.066849 2.781525 6.140586 2.179224 5.895579 6.981123 6.512697 6.757998 1.094507 6.454077 5.441827 7.518424 7.291378 7.391094 4.946357 5.973508 3.119491 2.599288 3.081600 2.527581 7.447083 6.645917 6.918592 1.767907 0.000000 9.155992 3.864292 5.575167 5.849312 4.099033 5.364703 5.716874 6.208357 5.249241 5.100737 2.782554 6.150304 2.179007 5.971680 7.216581 6.875332 5.734944 1.094480 5.692612 5.204598 7.987541 7.820553 6.214620 5.287344 6.034842 2.573846 3.150663 2.523536 3.082017 7.627903 7.045124 5.895293 1.767876 1.768834 0.000000 9.288997 5.696199 7.691969 6.542097 2.571076 2.159084 4.047438 2.124923 2.822883 2.687586 3.742096 5.109090 4.381197 6.216260 5.485547 7.390935 3.252624 5.761358 1.076147 6.425799 6.785503 7.621466 3.200221 3.769906 2.402929 3.816247 4.566323 3.939406 4.686979 4.976214 8.268095 4.230180 6.397284 6.376115 5.846988 0.000000 2.875419 6.037567 6.020426 6.025290 6.234248 6.463691 4.586905 8.521462 5.153680 4.991770 6.598626 3.408955 7.999116 3.872502 2.148252 3.402155 7.292361 8.722919 7.376359 5.375828 1.082485 2.153658 8.472330 4.168649 5.078306 6.747006 5.967523 8.648494 8.072225 2.473957 4.292630 7.110288 9.739032 8.319437 8.885536 7.289534 0.000000 10.922680 6.108703 7.795889 5.962227 5.730968 3.248213 5.007782 2.161423 4.586971 5.694107 6.054625 6.399290 6.654891 7.116869 7.303338 8.499452 2.192328 7.385089 3.174148 6.647821 8.652564 9.167893 1.078338 6.619761 5.908897 5.314109 6.926735 6.024013 7.486347 7.079572 9.156736 2.749115 8.004301 8.143975 6.821183 4.184532 9.405390 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295966 0.1396364 0.1337031 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847714356 -1580.20847714 1 1.574847147008e+03 -8.002465955761e+03 2.703911256853e+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. PT961.700S Sun Dec 12 16:19:32 2021 GINC-CIBELES2-332 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084771 RMSD=5.912e-09 Dipole=-1.3297377,1.5420108,-0.2157409 Quadrupole=-18.4209618,8.5036875,9.9172743,-0.236557,9.3397077,-3.834169 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2311683598 1.3835289132 -0.1962624485 0 0.0303590072 -1.0916875714 1.7212160412 0 -1.95143505 -1.8553245382 2.1656742529 0 -0.8073346551 -2.7055056865 0.5309619216 0 2.4416649717 1.9608469845 0.2027901822 0 2.5969140791 -0.4662409674 -1.3687602788 0 0.3248197313 -0.5441061216 -1.1142319626 0 4.7401326604 -0.7647325654 -1.8894322176 0 1.3726022045 0.1792332421 -1.0971823704 0 1.4637773224 1.6660779908 -0.7808113453 0 2.108722627 1.451879133 1.509702246 0 -0.9560038262 -0.0338839047 -0.8700847889 0 3.155602026 1.9297609899 2.4977493616 0 -1.7184321397 -0.5295151997 0.2055166645 0 -1.5523255224 0.8860868956 -1.7413516583 0 -3.0237161736 -0.0896644928 0.4164235214 0 2.8160787938 -1.8427457186 -1.3818446056 0 2.8713108675 1.4082441163 3.9081730058 0 3.8031626197 0.12575733 -1.6808299974 0 -1.1188533725 -1.5353707322 1.1483634296 0 -2.8564168227 1.3225789101 -1.5434753028 0 -3.5780956078 0.8319028707 -0.4613949343 0 4.1289319769 -2.0005624154 -1.6968816706 0 0.4788117199 2.0180691809 -0.4646662163 0 1.7467477676 2.2059159773 -1.6874250929 0 2.0805633166 0.3561779471 1.4827491002 0 1.1094833427 1.8093727947 1.7900408453 0 4.1401696599 1.5884023721 2.1615726931 0 3.1731794021 3.0245100334 2.4962480899 0 -0.9810836336 1.2556391826 -2.5842209735 0 -3.5983028645 -0.4622201111 1.2527123248 0 2.0316999646 -2.5431308113 -1.1560701124 0 3.6293293394 1.7583021287 4.6134074349 0 1.8957319861 1.7510611232 4.2668762204 0 2.8711373906 0.3140192524 3.9318093984 0 3.9246380931 1.1926563846 -1.7519742195 0 -3.3003307387 2.0378222875 -2.2240202213 0 4.6786956073 -2.9231621588 -1.793741196 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/CONF64/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 CONF64 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 2143.5296752188 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 -0.0410057592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122670 0.000000 5.179340 2.169837 0.000000 6.067896 2.173211 2.168884 0.000000 7.704863 4.175881 6.141287 5.695484 0.000000 8.128670 4.065260 5.925307 4.495794 2.895622 0.000000 5.952096 2.902812 4.202192 2.942802 3.534172 2.287632 0.000000 10.339666 5.943538 7.900023 6.356045 4.133900 2.225664 4.488274 0.000000 6.772870 3.370493 5.082803 3.965438 2.450912 1.410436 1.273326 3.585944 0.000000 6.726353 3.990000 5.722388 5.097984 1.417965 2.485250 2.508647 4.227574 1.522863 0.000000 7.535847 3.291514 5.277573 5.171573 1.441499 3.493288 3.748506 4.836507 2.992883 2.389202 0.000000 4.554133 2.967609 3.677548 3.020364 4.083401 3.613701 1.400158 5.832596 2.349340 2.958578 4.154928 0.000000 8.825757 4.415801 6.365452 6.407715 2.403645 4.582887 5.213421 5.386872 4.378010 3.698751 1.516761 5.665996 0.000000 4.020010 2.381523 2.377873 2.381375 4.848538 4.593970 2.432453 6.793909 3.428388 3.989979 4.502659 1.408498 5.921029 0.000000 4.021024 4.290205 4.789517 4.314853 4.570203 4.379932 2.441804 6.507086 3.077304 3.260046 4.928767 1.400376 6.420577 2.412844 0.000000 2.723697 3.468993 2.706884 3.430465 5.841286 5.909330 3.709733 8.127117 4.657352 4.965239 5.469327 2.435908 6.825978 1.393455 2.788023 0.000000 8.750579 4.237134 5.942578 4.187160 4.137459 1.393904 2.822136 2.263126 2.500611 3.808123 4.440265 4.214556 5.422023 4.980570 5.163209 6.356907 0.000000 9.082795 4.370749 6.078327 6.470002 3.770919 5.606694 5.959936 6.467345 5.367511 4.902469 2.517162 6.289660 1.530391 6.207279 7.194327 7.013372 6.209370 0.000000 9.241486 5.223996 7.199700 5.845063 2.961293 1.379451 3.587286 1.309351 2.500226 2.941997 3.848275 4.830368 4.597205 5.871601 5.409530 7.145009 2.222326 5.809481 0.000000 5.219112 1.358567 1.352954 1.359207 5.078872 4.613662 2.861142 6.644532 3.766921 4.543233 4.412649 2.520936 5.665593 1.503396 3.794971 2.500861 4.688296 5.674754 5.915228 0.000000 2.730960 4.982004 4.967480 4.972675 5.614846 5.741883 3.713358 7.885691 4.403523 4.400423 5.830199 2.430024 7.269425 2.790024 1.389365 2.421492 6.497893 7.907887 6.767662 4.293367 0.000000 1.762735 4.635185 4.094961 4.601646 6.160615 6.374891 4.189552 8.589613 5.033847 5.120386 6.050578 2.791412 7.436700 2.399287 2.396867 1.388232 6.991884 7.811539 7.514562 3.774014 1.390137 0.000000 10.065556 5.413663 7.204949 5.461406 4.706207 2.192917 4.114853 1.392091 3.564899 4.624553 5.126673 5.514344 5.830072 6.322560 6.372708 7.699218 1.359315 6.679686 2.151190 5.987577 7.737047 8.303467 0.000000 5.751396 3.827503 5.275222 4.995759 2.074022 3.387557 2.647714 5.285149 2.140153 1.092704 2.622082 2.536449 3.993609 3.430337 2.652702 4.181694 4.605423 5.021719 4.013877 4.216792 3.573693 4.226760 5.566968 0.000000 7.182701 5.043710 6.709442 5.963777 2.028764 2.822189 3.148500 4.222074 2.143785 1.092449 3.304727 3.604111 4.424570 4.803466 3.553694 5.696771 4.198632 5.762954 2.925055 5.500054 4.689364 5.634272 4.834186 1.771465 0.000000 7.572051 2.521214 4.649101 4.315062 2.084143 3.012324 3.261512 4.438621 2.681150 2.687000 1.096394 3.861181 2.159189 4.104649 4.886053 5.233497 3.685396 2.759494 3.609526 3.731761 5.870753 6.002202 4.456466 3.019920 3.685508 0.000000 6.658123 3.096029 4.789606 5.063951 2.077743 4.167600 3.819602 5.774613 3.326055 2.599103 1.097666 3.839284 2.168397 3.997277 4.517568 4.751474 5.129454 2.784138 4.705041 4.069956 5.203620 5.291295 5.982583 2.350533 3.557544 1.774598 0.000000 9.665575 4.926189 6.997637 6.750877 2.619248 4.366514 5.462178 4.723118 4.501630 3.978283 2.137838 6.147662 1.094949 6.529544 6.937620 7.561925 5.107034 2.166350 4.125162 6.200151 7.921506 8.186811 5.269579 4.526288 4.574339 2.494225 3.061360 0.000000 8.976385 5.236514 7.084048 7.248443 2.631813 5.239820 5.820974 6.003990 4.924472 3.937831 2.139979 6.142974 1.094891 6.465788 6.697798 7.240530 6.233563 2.167250 5.123244 6.405533 7.454661 7.689922 6.614163 4.127899 4.495323 3.056303 2.496824 1.763373 0.000000 4.876671 5.006970 5.760311 5.042343 4.469895 4.152624 2.665583 6.107123 2.984924 3.065631 5.132798 2.145172 6.587339 3.393095 1.083197 3.871183 5.046201 7.550855 4.998176 4.662714 2.145812 3.380890 6.123927 2.684233 3.024621 5.169425 4.879678 6.990030 6.796909 0.000000 2.858770 3.712534 2.342309 3.652774 6.592026 6.727024 4.582578 8.915946 5.535645 5.855726 6.024945 3.416355 7.272340 2.152919 3.868898 1.080892 7.070434 7.239200 7.983300 2.703740 3.399201 2.147866 8.412892 5.071892 6.658297 5.742144 5.254722 8.056987 7.717295 4.952064 0.000000 8.311988 3.793525 5.231867 3.306442 4.722329 2.162909 2.628933 3.322067 2.801632 4.263894 4.803372 3.912094 5.883903 4.469011 4.994730 5.835192 1.075529 6.478030 3.245985 4.031375 6.243996 6.583558 2.232765 4.867653 4.787168 3.920682 5.336135 5.702803 6.755814 5.054417 6.467562 0.000000 10.088697 5.425846 7.084817 7.501728 4.572211 6.465354 7.001908 7.063038 6.340119 5.813408 3.469744 7.369254 2.174816 7.298093 8.245803 8.080388 7.040736 1.092926 6.504832 6.737956 8.953321 8.863341 7.361957 5.981645 6.591279 3.763728 3.784657 2.510242 2.508729 8.562385 8.274277 7.371677 0.000000 8.417089 4.247496 5.676422 6.412847 4.105953 6.096596 6.057383 7.233254 5.614039 5.066849 2.781525 6.140586 2.179224 5.895579 6.981123 6.512697 6.757998 1.094507 6.454077 5.441827 7.518424 7.291378 7.391094 4.946357 5.973508 3.119491 2.599288 3.081600 2.527581 7.447083 6.645917 6.918592 1.767907 0.000000 9.155992 3.864292 5.575167 5.849312 4.099033 5.364703 5.716874 6.208357 5.249241 5.100737 2.782554 6.150304 2.179007 5.971680 7.216581 6.875332 5.734944 1.094480 5.692612 5.204598 7.987541 7.820553 6.214620 5.287344 6.034842 2.573846 3.150663 2.523536 3.082017 7.627903 7.045124 5.895293 1.767876 1.768834 0.000000 9.288997 5.696199 7.691969 6.542097 2.571076 2.159084 4.047438 2.124923 2.822883 2.687586 3.742096 5.109090 4.381197 6.216260 5.485547 7.390935 3.252624 5.761358 1.076147 6.425799 6.785503 7.621466 3.200221 3.769906 2.402929 3.816247 4.566323 3.939406 4.686979 4.976214 8.268095 4.230180 6.397284 6.376115 5.846988 0.000000 2.875419 6.037567 6.020426 6.025290 6.234248 6.463691 4.586905 8.521462 5.153680 4.991770 6.598626 3.408955 7.999116 3.872502 2.148252 3.402155 7.292361 8.722919 7.376359 5.375828 1.082485 2.153658 8.472330 4.168649 5.078306 6.747006 5.967523 8.648494 8.072225 2.473957 4.292630 7.110288 9.739032 8.319437 8.885536 7.289534 0.000000 10.922680 6.108703 7.795889 5.962227 5.730968 3.248213 5.007782 2.161423 4.586971 5.694107 6.054625 6.399290 6.654891 7.116869 7.303338 8.499452 2.192328 7.385089 3.174148 6.647821 8.652564 9.167893 1.078338 6.619761 5.908897 5.314109 6.926735 6.024013 7.486347 7.079572 9.156736 2.749115 8.004301 8.143975 6.821183 4.184532 9.405390 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295966 0.1396364 0.1337031 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847714356 -1580.20847714 1 1.574847147008e+03 -8.002465955761e+03 2.703911256853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9522 313.71 0.1842 0.000 89 90 0.67750 -1580.06323798 2 Singlet-A 4.3485 285.12 0.0289 0.000 88 90 0.69335 3 Singlet-A 4.6237 268.15 0.0221 0.000 86 90 0.19631 86 92 -0.13547 89 91 0.64140 4 Singlet-A 5.0079 247.58 0.2493 0.000 87 90 0.66551 89 90 0.10708 89 92 -0.13553 5 Singlet-A 5.1139 242.44 0.0308 0.000 88 91 0.68070 89 91 -0.12982 6 Singlet-A 5.2098 237.98 0.2226 0.000 85 90 -0.38947 89 92 0.55721 7 Singlet-A 5.3312 232.56 0.0534 0.000 84 90 0.33381 85 90 -0.32237 86 90 0.45676 89 91 -0.10608 89 92 -0.14874 8 Singlet-A 5.4265 228.48 0.0830 0.000 84 90 0.47257 84 91 0.10982 85 90 -0.10200 86 90 -0.41955 87 91 -0.12413 88 92 0.12653 89 91 0.10368 89 92 -0.11550 9 Singlet-A 5.5026 225.32 0.0595 0.000 85 90 0.10067 86 90 0.13137 88 92 0.67057 10 Singlet-A 5.5403 223.78 0.0376 0.000 84 90 0.33605 85 90 0.41567 86 90 0.13166 86 91 0.17733 87 90 0.14383 88 92 -0.11431 89 92 0.28243 PT34709.300S Sun Dec 12 16:43:45 2021 GINC-CIBELES2-332 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084771 RMSD=4.660e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2311683598 1.3835289132 -0.1962624485 0 0.0303590072 -1.0916875714 1.7212160412 0 -1.95143505 -1.8553245382 2.1656742529 0 -0.8073346551 -2.7055056865 0.5309619216 0 2.4416649717 1.9608469845 0.2027901822 0 2.5969140791 -0.4662409674 -1.3687602788 0 0.3248197313 -0.5441061216 -1.1142319626 0 4.7401326604 -0.7647325654 -1.8894322176 0 1.3726022045 0.1792332421 -1.0971823704 0 1.4637773224 1.6660779908 -0.7808113453 0 2.108722627 1.451879133 1.509702246 0 -0.9560038262 -0.0338839047 -0.8700847889 0 3.155602026 1.9297609899 2.4977493616 0 -1.7184321397 -0.5295151997 0.2055166645 0 -1.5523255224 0.8860868956 -1.7413516583 0 -3.0237161736 -0.0896644928 0.4164235214 0 2.8160787938 -1.8427457186 -1.3818446056 0 2.8713108675 1.4082441163 3.9081730058 0 3.8031626197 0.12575733 -1.6808299974 0 -1.1188533725 -1.5353707322 1.1483634296 0 -2.8564168227 1.3225789101 -1.5434753028 0 -3.5780956078 0.8319028707 -0.4613949343 0 4.1289319769 -2.0005624154 -1.6968816706 0 0.4788117199 2.0180691809 -0.4646662163 0 1.7467477676 2.2059159773 -1.6874250929 0 2.0805633166 0.3561779471 1.4827491002 0 1.1094833427 1.8093727947 1.7900408453 0 4.1401696599 1.5884023721 2.1615726931 0 3.1731794021 3.0245100334 2.4962480899 0 -0.9810836336 1.2556391826 -2.5842209735 0 -3.5983028645 -0.4622201111 1.2527123248 0 2.0316999646 -2.5431308113 -1.1560701124 0 3.6293293394 1.7583021287 4.6134074349 0 1.8957319861 1.7510611232 4.2668762204 0 2.8711373906 0.3140192524 3.9318093984 0 3.9246380931 1.1926563846 -1.7519742195 0 -3.3003307387 2.0378222875 -2.2240202213 0 4.6786956073 -2.9231621588 -1.793741196 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/CONF64/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 CONF64 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 2143.5296752188 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 -0.0410057592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122670 0.000000 5.179340 2.169837 0.000000 6.067896 2.173211 2.168884 0.000000 7.704863 4.175881 6.141287 5.695484 0.000000 8.128670 4.065260 5.925307 4.495794 2.895622 0.000000 5.952096 2.902812 4.202192 2.942802 3.534172 2.287632 0.000000 10.339666 5.943538 7.900023 6.356045 4.133900 2.225664 4.488274 0.000000 6.772870 3.370493 5.082803 3.965438 2.450912 1.410436 1.273326 3.585944 0.000000 6.726353 3.990000 5.722388 5.097984 1.417965 2.485250 2.508647 4.227574 1.522863 0.000000 7.535847 3.291514 5.277573 5.171573 1.441499 3.493288 3.748506 4.836507 2.992883 2.389202 0.000000 4.554133 2.967609 3.677548 3.020364 4.083401 3.613701 1.400158 5.832596 2.349340 2.958578 4.154928 0.000000 8.825757 4.415801 6.365452 6.407715 2.403645 4.582887 5.213421 5.386872 4.378010 3.698751 1.516761 5.665996 0.000000 4.020010 2.381523 2.377873 2.381375 4.848538 4.593970 2.432453 6.793909 3.428388 3.989979 4.502659 1.408498 5.921029 0.000000 4.021024 4.290205 4.789517 4.314853 4.570203 4.379932 2.441804 6.507086 3.077304 3.260046 4.928767 1.400376 6.420577 2.412844 0.000000 2.723697 3.468993 2.706884 3.430465 5.841286 5.909330 3.709733 8.127117 4.657352 4.965239 5.469327 2.435908 6.825978 1.393455 2.788023 0.000000 8.750579 4.237134 5.942578 4.187160 4.137459 1.393904 2.822136 2.263126 2.500611 3.808123 4.440265 4.214556 5.422023 4.980570 5.163209 6.356907 0.000000 9.082795 4.370749 6.078327 6.470002 3.770919 5.606694 5.959936 6.467345 5.367511 4.902469 2.517162 6.289660 1.530391 6.207279 7.194327 7.013372 6.209370 0.000000 9.241486 5.223996 7.199700 5.845063 2.961293 1.379451 3.587286 1.309351 2.500226 2.941997 3.848275 4.830368 4.597205 5.871601 5.409530 7.145009 2.222326 5.809481 0.000000 5.219112 1.358567 1.352954 1.359207 5.078872 4.613662 2.861142 6.644532 3.766921 4.543233 4.412649 2.520936 5.665593 1.503396 3.794971 2.500861 4.688296 5.674754 5.915228 0.000000 2.730960 4.982004 4.967480 4.972675 5.614846 5.741883 3.713358 7.885691 4.403523 4.400423 5.830199 2.430024 7.269425 2.790024 1.389365 2.421492 6.497893 7.907887 6.767662 4.293367 0.000000 1.762735 4.635185 4.094961 4.601646 6.160615 6.374891 4.189552 8.589613 5.033847 5.120386 6.050578 2.791412 7.436700 2.399287 2.396867 1.388232 6.991884 7.811539 7.514562 3.774014 1.390137 0.000000 10.065556 5.413663 7.204949 5.461406 4.706207 2.192917 4.114853 1.392091 3.564899 4.624553 5.126673 5.514344 5.830072 6.322560 6.372708 7.699218 1.359315 6.679686 2.151190 5.987577 7.737047 8.303467 0.000000 5.751396 3.827503 5.275222 4.995759 2.074022 3.387557 2.647714 5.285149 2.140153 1.092704 2.622082 2.536449 3.993609 3.430337 2.652702 4.181694 4.605423 5.021719 4.013877 4.216792 3.573693 4.226760 5.566968 0.000000 7.182701 5.043710 6.709442 5.963777 2.028764 2.822189 3.148500 4.222074 2.143785 1.092449 3.304727 3.604111 4.424570 4.803466 3.553694 5.696771 4.198632 5.762954 2.925055 5.500054 4.689364 5.634272 4.834186 1.771465 0.000000 7.572051 2.521214 4.649101 4.315062 2.084143 3.012324 3.261512 4.438621 2.681150 2.687000 1.096394 3.861181 2.159189 4.104649 4.886053 5.233497 3.685396 2.759494 3.609526 3.731761 5.870753 6.002202 4.456466 3.019920 3.685508 0.000000 6.658123 3.096029 4.789606 5.063951 2.077743 4.167600 3.819602 5.774613 3.326055 2.599103 1.097666 3.839284 2.168397 3.997277 4.517568 4.751474 5.129454 2.784138 4.705041 4.069956 5.203620 5.291295 5.982583 2.350533 3.557544 1.774598 0.000000 9.665575 4.926189 6.997637 6.750877 2.619248 4.366514 5.462178 4.723118 4.501630 3.978283 2.137838 6.147662 1.094949 6.529544 6.937620 7.561925 5.107034 2.166350 4.125162 6.200151 7.921506 8.186811 5.269579 4.526288 4.574339 2.494225 3.061360 0.000000 8.976385 5.236514 7.084048 7.248443 2.631813 5.239820 5.820974 6.003990 4.924472 3.937831 2.139979 6.142974 1.094891 6.465788 6.697798 7.240530 6.233563 2.167250 5.123244 6.405533 7.454661 7.689922 6.614163 4.127899 4.495323 3.056303 2.496824 1.763373 0.000000 4.876671 5.006970 5.760311 5.042343 4.469895 4.152624 2.665583 6.107123 2.984924 3.065631 5.132798 2.145172 6.587339 3.393095 1.083197 3.871183 5.046201 7.550855 4.998176 4.662714 2.145812 3.380890 6.123927 2.684233 3.024621 5.169425 4.879678 6.990030 6.796909 0.000000 2.858770 3.712534 2.342309 3.652774 6.592026 6.727024 4.582578 8.915946 5.535645 5.855726 6.024945 3.416355 7.272340 2.152919 3.868898 1.080892 7.070434 7.239200 7.983300 2.703740 3.399201 2.147866 8.412892 5.071892 6.658297 5.742144 5.254722 8.056987 7.717295 4.952064 0.000000 8.311988 3.793525 5.231867 3.306442 4.722329 2.162909 2.628933 3.322067 2.801632 4.263894 4.803372 3.912094 5.883903 4.469011 4.994730 5.835192 1.075529 6.478030 3.245985 4.031375 6.243996 6.583558 2.232765 4.867653 4.787168 3.920682 5.336135 5.702803 6.755814 5.054417 6.467562 0.000000 10.088697 5.425846 7.084817 7.501728 4.572211 6.465354 7.001908 7.063038 6.340119 5.813408 3.469744 7.369254 2.174816 7.298093 8.245803 8.080388 7.040736 1.092926 6.504832 6.737956 8.953321 8.863341 7.361957 5.981645 6.591279 3.763728 3.784657 2.510242 2.508729 8.562385 8.274277 7.371677 0.000000 8.417089 4.247496 5.676422 6.412847 4.105953 6.096596 6.057383 7.233254 5.614039 5.066849 2.781525 6.140586 2.179224 5.895579 6.981123 6.512697 6.757998 1.094507 6.454077 5.441827 7.518424 7.291378 7.391094 4.946357 5.973508 3.119491 2.599288 3.081600 2.527581 7.447083 6.645917 6.918592 1.767907 0.000000 9.155992 3.864292 5.575167 5.849312 4.099033 5.364703 5.716874 6.208357 5.249241 5.100737 2.782554 6.150304 2.179007 5.971680 7.216581 6.875332 5.734944 1.094480 5.692612 5.204598 7.987541 7.820553 6.214620 5.287344 6.034842 2.573846 3.150663 2.523536 3.082017 7.627903 7.045124 5.895293 1.767876 1.768834 0.000000 9.288997 5.696199 7.691969 6.542097 2.571076 2.159084 4.047438 2.124923 2.822883 2.687586 3.742096 5.109090 4.381197 6.216260 5.485547 7.390935 3.252624 5.761358 1.076147 6.425799 6.785503 7.621466 3.200221 3.769906 2.402929 3.816247 4.566323 3.939406 4.686979 4.976214 8.268095 4.230180 6.397284 6.376115 5.846988 0.000000 2.875419 6.037567 6.020426 6.025290 6.234248 6.463691 4.586905 8.521462 5.153680 4.991770 6.598626 3.408955 7.999116 3.872502 2.148252 3.402155 7.292361 8.722919 7.376359 5.375828 1.082485 2.153658 8.472330 4.168649 5.078306 6.747006 5.967523 8.648494 8.072225 2.473957 4.292630 7.110288 9.739032 8.319437 8.885536 7.289534 0.000000 10.922680 6.108703 7.795889 5.962227 5.730968 3.248213 5.007782 2.161423 4.586971 5.694107 6.054625 6.399290 6.654891 7.116869 7.303338 8.499452 2.192328 7.385089 3.174148 6.647821 8.652564 9.167893 1.078338 6.619761 5.908897 5.314109 6.926735 6.024013 7.486347 7.079572 9.156736 2.749115 8.004301 8.143975 6.821183 4.184532 9.405390 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295966 0.1396364 0.1337031 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= 1.11D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.52D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1143 1142 1143 1143 1143 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21272390431 -1580.28825330798 -0.075529403669 -1580.28822260392 0.000030704055 -1580.28883683587 -0.000614231943 -1580.28887483337 -0.000037997507 -1580.28887832515 -0.000003491773 -1580.28887948569 -0.000001160540 -1580.28887952067 -0.000000034986 -1580.28887952766 -0.000000006987 -1580.28887952777 -0.000000000107 -1580.28887952797 -0.000000000199 -1580.28887952785 0.000000000117 -1580.28887952783 0.000000000015 -1580.28887953 13 1.574464762678e+03 -8.002656787884e+03 2.704404070921e+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. PT40287.300S Sun Dec 12 17:11:47 2021 GINC-CIBELES2-332 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2888795 RMSD=1.423e-09 Dipole=-1.2213005,1.5172749,-0.2141799 Quadrupole=-18.3037022,8.5524639,9.7512383,0.1733355,9.1464354,-3.7041463 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2311683598 1.3835289132 -0.1962624485 0 0.0303590072 -1.0916875714 1.7212160412 0 -1.95143505 -1.8553245382 2.1656742529 0 -0.8073346551 -2.7055056865 0.5309619216 0 2.4416649717 1.9608469845 0.2027901822 0 2.5969140791 -0.4662409674 -1.3687602788 0 0.3248197313 -0.5441061216 -1.1142319626 0 4.7401326604 -0.7647325654 -1.8894322176 0 1.3726022045 0.1792332421 -1.0971823704 0 1.4637773224 1.6660779908 -0.7808113453 0 2.108722627 1.451879133 1.509702246 0 -0.9560038262 -0.0338839047 -0.8700847889 0 3.155602026 1.9297609899 2.4977493616 0 -1.7184321397 -0.5295151997 0.2055166645 0 -1.5523255224 0.8860868956 -1.7413516583 0 -3.0237161736 -0.0896644928 0.4164235214 0 2.8160787938 -1.8427457186 -1.3818446056 0 2.8713108675 1.4082441163 3.9081730058 0 3.8031626197 0.12575733 -1.6808299974 0 -1.1188533725 -1.5353707322 1.1483634296 0 -2.8564168227 1.3225789101 -1.5434753028 0 -3.5780956078 0.8319028707 -0.4613949343 0 4.1289319769 -2.0005624154 -1.6968816706 0 0.4788117199 2.0180691809 -0.4646662163 0 1.7467477676 2.2059159773 -1.6874250929 0 2.0805633166 0.3561779471 1.4827491002 0 1.1094833427 1.8093727947 1.7900408453 0 4.1401696599 1.5884023721 2.1615726931 0 3.1731794021 3.0245100334 2.4962480899 0 -0.9810836336 1.2556391826 -2.5842209735 0 -3.5983028645 -0.4622201111 1.2527123248 0 2.0316999646 -2.5431308113 -1.1560701124 0 3.6293293394 1.7583021287 4.6134074349 0 1.8957319861 1.7510611232 4.2668762204 0 2.8711373906 0.3140192524 3.9318093984 0 3.9246380931 1.1926563846 -1.7519742195 0 -3.3003307387 2.0378222875 -2.2240202213 0 4.6786956073 -2.9231621588 -1.793741196