Gaussian 16 GINC-BELVIS28 APULGAR Optimization oxyfluorfen CONF5 gas EM64L-G16RevC.01 19-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 92 92 602 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C15H11ClF3NO4)] C1[X(C15H11ClF3NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 350.61300959999977 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2978,2.1535,-.7314;-5.0079,-2.3967,-1.4646;-6.0192,-1.6485,.276;-5.7713,-.3829,-1.4455;-.218,.3815,1.3745;4.4363,1.0718,1.227;4.643,-.5503,-2.3557;5.6682,-.5096,-.4765;4.6759,-.421,-1.1531;.9425,.1716,.7008;3.3273,.55,.7187;-1.3972,-.0302,.8391;2.0718,.718,1.2933;3.4088,-.1742,-.486;-3.8587,-.8371,-.1523;1.0246,-.5425,-.4854;2.2668,-.6905,-1.0712;-2.0345,.7194,-.1431;-1.9958,-1.1844,1.3194;-3.2647,.3165,-.6384;-3.2243,-1.5873,.8306;4.388,1.7918,2.4471;-5.1722,-1.3118,-.7002;5.7986,2.2039,2.793;1.945,1.2815,2.2064;.1539,-.9772,-.955;2.3529,-1.2314,-2.0024;-1.4927,-1.7564,2.0875;-3.7433,.9165,-1.3993;-3.6802,-2.487,1.2208;3.7431,2.6719,2.3435;3.9682,1.1623,3.2397;6.444,1.3346,2.9099;6.2237,2.8452,2.0225;5.7985,2.7565,3.7319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890431/Gau-24472.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890431/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxyfluorfen CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 -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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7162 1.3372 1.3356 1.3332 1.3582 1.3589 1.3268 1.4175 1.2099 1.2043 1.4531 1.3874 1.3869 1.3909 1.408 1.3903 1.386 1.0805 1.3832 1.3857 1.3897 1.5003 1.3814 1.0806 1.0803 1.3861 1.3822 1.0818 1.0806 1.0815 1.5096 1.096 1.0958 1.089 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.9477 120.0688 124.9553 116.7949 118.2303 115.0114 123.6652 121.3206 123.279 118.7977 117.8888 120.8481 119.3743 119.7258 120.7144 118.0834 121.2008 122.0462 117.537 120.414 120.1279 120.7001 119.154 118.1054 122.0817 119.8129 121.5349 119.0613 119.4001 119.7336 120.0925 120.1721 120.2684 119.0458 120.6825 119.8059 121.2918 118.9021 119.8989 120.7886 119.3125 107.7017 110.2779 110.1092 110.6285 110.4262 107.711 106.9261 107.5145 110.9724 107.4127 111.5954 112.1603 111.1324 111.3101 109.6235 108.339 108.2086 108.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 175.5031 -5.1042 -79.8226 102.8051 2.9677 -179.215 177.5764 -61.6146 57.113 -151.4469 29.1573 30.082 -149.3138 178.6263 -1.8149 -0.782 178.7768 -179.7401 0.3503 -0.3844 179.7061 178.64 -0.9048 0.8041 -178.7408 3.0026 -177.6187 -179.0618 0.3169 2.2821 -177.2202 179.6452 0.1429 177.076 -2.2708 -0.3262 -179.673 177.8925 -1.4029 -1.5136 179.191 0.1039 -179.7201 -178.3396 1.8364 -0.2861 179.7267 178.1813 -1.8058 107.3562 -133.4963 -12.9169 -71.1022 48.0453 168.6247 1.5283 -179.1787 -178.5601 0.7329 -179.5332 0.2951 -0.0326 179.7956 0.3978 -179.6149 179.7338 -0.2789 -60.1053 60.7489 -179.6746 179.3059 -59.8399 59.7366 60.1582 -178.9875 -59.411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 602 A 969 626 2177.4691977881 35 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 7.02D-07 NBFU= 600 Berny optimization. local minimum Step number 20 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00308 0.00481 0.00641 0.01407 0.01680 0.01809 0.02100 0.02227 0.02232 0.02249 0.02250 0.02256 0.02261 0.02272 0.02275 0.02281 0.02289 0.02292 0.02296 0.02303 0.02308 0.02320 0.02405 0.03044 0.05434 0.05576 0.05802 0.05867 0.10688 0.11167 0.11218 0.11457 0.13575 0.15502 0.15950 0.15996 0.16000 0.16002 0.16004 0.16009 0.16028 0.16145 0.21598 0.21958 0.22273 0.22832 0.23453 0.24007 0.24052 0.24344 0.24563 0.24663 0.24915 0.24950 0.24998 0.25036 0.25078 0.25099 0.25337 0.29293 0.30729 0.31832 0.32706 0.33665 0.33921 0.34139 0.34674 0.34882 0.34906 0.34933 0.35082 0.35786 0.35828 0.35938 0.35987 0.36200 0.36909 0.40637 0.43271 0.43709 0.44368 0.44736 0.46924 0.47397 0.47707 0.48156 0.48238 0.48449 0.48548 0.51065 0.53130 0.55228 0.56482 0.58004 0.58270 0.64663 0.97003 1.01622 -6.33342412e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.29730 2.56438 2.55351 2.55242 2.60483 2.59910 2.53398 2.71670 2.32310 2.31055 2.77452 2.63090 2.63214 2.63998 2.67325 2.64620 2.62984 2.04009 2.62399 2.63207 2.63440 2.84516 2.62252 2.04264 2.04427 2.62750 2.62559 2.04602 2.04398 2.04493 2.86290 2.07189 2.07131 2.06243 2.06287 2.06554 2.08628 2.09371 2.17536 2.04122 2.06611 2.00633 2.15026 2.12648 2.16080 2.06581 2.05568 2.11900 2.07022 2.09206 2.09988 2.06064 2.12253 2.12452 2.04800 2.11065 2.10670 2.08462 2.09102 2.06019 2.11647 2.10653 2.11303 2.06464 2.10548 2.09882 2.08946 2.09487 2.10035 2.06388 2.11895 2.08693 2.10693 2.08923 2.08539 2.09748 2.10030 1.86581 1.91013 1.90691 1.94311 1.94151 1.89592 1.86224 1.86314 1.94501 1.87553 1.95407 1.95831 1.92799 1.92957 1.91660 1.89310 1.89909 1.89683 2.93783 -0.21982 -1.32765 1.88033 0.02558 3.12063 3.13428 -1.04240 1.03150 -2.56026 0.58651 0.61354 -2.52288 3.11085 -0.04814 -0.01493 3.10926 -3.12202 0.02031 0.00244 -3.13842 3.09810 -0.02547 0.00280 -3.12077 0.07073 -3.07623 -3.11458 0.02165 0.04552 -3.08685 3.11991 -0.01246 3.08415 -0.05443 0.00789 -3.13069 3.10158 -0.03092 -0.03488 3.11580 -0.00030 -3.12679 -3.09794 0.05875 -0.00426 3.13211 3.09322 -0.05360 1.57831 -2.62061 -0.50999 -1.51973 0.56453 2.67516 0.02233 -3.12857 -3.12000 0.01229 -3.12376 0.00288 0.00865 3.13530 0.00042 -3.13593 3.13891 0.00255 -1.04082 1.05477 -3.13552 -3.12618 -1.03059 1.06231 1.03971 3.13530 -1.05499 0.00000 0.00000 -0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00002 -0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00016 -0.00014 0.00010 0.00012 0.00010 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00027 0.00031 0.00030 0.00028 0.00032 0.00031 -0.00001 0.00001 -0.00000 0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00003 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-0.00004 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00004 0.00010 0.00011 -0.00006 -0.00008 -0.00010 -0.00011 0.00006 0.00004 -0.00004 -0.00004 0.00007 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00032 0.00025 -0.00012 -0.00004 -0.00056 -0.00048 0.00037 0.00037 0.00039 -0.00037 -0.00036 -0.00036 -0.00035 -0.00000 0.00003 0.00007 0.00009 0.00001 -0.00002 -0.00006 -0.00009 0.00009 0.00006 0.00001 -0.00003 -0.00015 -0.00015 -0.00007 -0.00008 0.00007 0.00002 -0.00001 -0.00006 -0.00003 -0.00005 0.00005 0.00003 0.00008 0.00004 0.00008 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00004 -0.00004 -0.00006 0.00036 0.00023 0.00020 0.00038 0.00025 0.00022 -0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00009 0.00006 0.00009 -0.00002 -0.00005 -0.00003 0.00020 0.00018 0.00020 3.29730 2.56438 2.55351 2.55251 2.60475 2.59909 2.53405 2.71648 2.32309 2.31058 2.77468 2.63092 2.63216 2.63996 2.67318 2.64619 2.62983 2.04009 2.62394 2.63205 2.63440 2.84515 2.62253 2.04264 2.04427 2.62749 2.62560 2.04602 2.04397 2.04493 2.86294 2.07192 2.07135 2.06244 2.06287 2.06554 2.08635 2.09376 2.17539 2.04124 2.06607 2.00631 2.15030 2.12645 2.16083 2.06577 2.05569 2.11896 2.07024 2.09208 2.09986 2.06067 2.12252 2.12446 2.04802 2.11070 2.10673 2.08463 2.09098 2.06021 2.11644 2.10653 2.11298 2.06467 2.10550 2.09880 2.08949 2.09486 2.10035 2.06386 2.11897 2.08692 2.10692 2.08924 2.08536 2.09750 2.10031 1.86585 1.91023 1.90702 1.94305 1.94143 1.89582 1.86213 1.86320 1.94505 1.87549 1.95403 1.95838 1.92797 1.92956 1.91658 1.89310 1.89911 1.89687 2.93815 -0.21957 -1.32777 1.88028 0.02502 3.12015 3.13465 -1.04202 1.03188 -2.56062 0.58615 0.61318 -2.52323 3.11085 -0.04811 -0.01487 3.10936 -3.12201 0.02029 0.00237 -3.13851 3.09818 -0.02542 0.00280 -3.12079 0.07058 -3.07638 -3.11465 0.02157 0.04559 -3.08683 3.11990 -0.01252 3.08412 -0.05448 0.00794 -3.13067 3.10165 -0.03089 -0.03480 3.11584 -0.00029 -3.12678 -3.09791 0.05878 -0.00428 3.13207 3.09318 -0.05365 1.57867 -2.62038 -0.50979 -1.51935 0.56478 2.67537 0.02231 -3.12854 -3.11999 0.01234 -3.12378 0.00286 0.00868 3.13533 0.00042 -3.13592 3.13892 0.00258 -1.04074 1.05483 -3.13544 -3.12620 -1.03064 1.06228 1.03991 3.13547 -1.05479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001028 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.121166e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7449 1.357 1.3513 1.3507 1.3784 1.3754 1.3409 1.4376 1.2293 1.2227 1.4682 1.3922 1.3929 1.397 1.4146 1.4003 1.3917 1.0796 1.3886 1.3928 1.3941 1.5056 1.3878 1.0809 1.0818 1.3904 1.3894 1.0827 1.0816 1.0821 1.515 1.0964 1.0961 1.0914 1.0916 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.5352 119.961 124.639 116.9534 118.3793 114.9542 123.201 121.8382 123.8048 118.3624 117.7815 121.4097 118.6148 119.8664 120.3141 118.0659 121.6122 121.7259 117.342 120.9314 120.7052 119.4401 119.8069 118.04 121.2647 120.6954 121.0676 118.2951 120.6353 120.2534 119.7172 120.0273 120.3412 118.2516 121.407 119.5724 120.7179 119.7041 119.484 120.177 120.3383 106.903 109.4423 109.2577 111.3321 111.2403 108.6281 106.6986 106.7501 111.4409 107.4597 111.96 112.2029 110.4655 110.5561 109.8133 108.4667 108.8099 108.6805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 168.3254 -12.5945 -76.0687 107.7348 1.4658 178.7988 179.581 -59.7248 59.1004 -146.6919 33.6047 35.1532 -144.5501 178.2383 -2.7583 -0.8556 178.1477 -178.8787 1.1637 0.1395 -179.8181 177.5079 -1.4594 0.1604 -178.8069 4.0523 -176.2549 -178.4523 1.2404 2.6078 -176.8634 178.7575 -0.7138 176.7088 -3.1187 0.452 -179.3755 177.7073 -1.7718 -1.9986 178.5223 -0.0174 -179.152 -177.4991 3.3663 -0.2439 179.4565 177.2286 -3.071 90.4305 -150.15 -29.2202 -87.0742 32.3453 153.2752 1.2792 -179.2539 -178.7629 0.704 -178.9782 0.1653 0.4959 179.6394 0.0243 -179.6756 179.8462 0.1463 -59.6348 60.4336 -179.6522 -179.1168 -59.0484 60.8659 59.5709 179.6393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0361345922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2978,2.1535,-.7314;-5.0079,-2.3967,-1.4646;-6.0192,-1.6485,.276;-5.7714,-.3829,-1.4455;-.218,.3815,1.3745;4.4363,1.0718,1.227;4.643,-.5503,-2.3557;5.6682,-.5096,-.4765;4.6759,-.421,-1.1531;.9425,.1716,.7008;3.3273,.55,.7187;-1.3972,-.0302,.8391;2.0718,.7181,1.2933;3.4088,-.1742,-.486;-3.8587,-.8371,-.1523;1.0246,-.5425,-.4854;2.2668,-.6905,-1.0712;-2.0345,.7194,-.1431;-1.9958,-1.1844,1.3194;-3.2647,.3165,-.6384;-3.2243,-1.5873,.8306;4.388,1.7918,2.4471;-5.1722,-1.3118,-.7002;5.7986,2.2039,2.793;1.945,1.2816,2.2064;.1539,-.9772,-.955;2.3529,-1.2314,-2.0024;-1.4927,-1.7564,2.0875;-3.7433,.9165,-1.3993;-3.6802,-2.487,1.2208;3.7431,2.6719,2.3435;3.9682,1.1623,3.2397;6.444,1.3346,2.9099;6.2238,2.8452,2.0224;5.7985,2.7565,3.732; 0.000000 5.916597 0.000000 6.145031 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1.394066 4.619388 5.946227 2.790890 1.389405 2.422053 0.000000 6.363584 11.055854 11.286432 11.104261 4.992946 1.437618 5.354954 4.011631 4.262122 4.229016 2.406302 6.330897 2.837568 3.695779 9.084496 5.081717 4.843853 6.969167 7.277676 8.356159 8.615415 0.000000 5.215711 1.357013 1.351261 1.350681 5.657711 10.122382 10.030231 10.938855 9.944240 6.481879 8.845222 4.283295 7.810588 8.688939 1.505592 6.286255 7.511556 3.781103 3.783375 2.503642 2.509354 10.578218 0.000000 7.732890 12.535837 12.800517 12.586891 6.507720 2.372429 5.922743 4.322008 4.877690 5.703904 3.648257 7.842545 4.319767 4.723384 10.589893 6.448463 6.013445 8.445662 8.785098 9.832770 10.126166 1.514984 12.080093 0.000000 4.350522 8.707572 8.779387 8.682253 2.499956 2.716058 5.634675 4.976766 4.675971 2.125560 2.167535 3.858021 1.079570 3.404213 6.625794 3.391712 3.858279 4.610525 4.808318 5.983154 6.136593 2.550348 8.129006 4.057113 0.000000 3.562974 5.369773 6.282306 6.173029 2.718429 5.251859 4.788126 5.578487 4.590629 2.161305 3.913176 2.558004 3.415406 3.397647 4.136443 1.080919 2.150771 2.943909 3.129821 3.734547 3.886826 6.139635 5.381682 7.523340 4.280380 0.000000 5.179122 7.463307 8.657357 8.425011 4.577255 4.491072 2.453665 3.708879 2.599807 3.375485 3.405796 4.899517 3.861360 2.126586 6.562626 2.150858 1.081780 5.194081 5.541946 6.040765 6.346730 5.785238 7.699341 6.847162 4.939784 2.490830 0.000000 4.862125 5.227916 4.836663 5.714993 2.576026 6.791326 7.801753 7.835798 7.211291 3.456050 5.638948 2.129641 4.515486 5.853015 3.396705 3.825400 5.085769 3.386442 1.082705 3.871507 2.161143 7.082907 4.667530 8.559541 4.699995 3.505068 5.699749 0.000000 2.850127 3.319826 3.932459 2.472309 4.559183 8.541695 8.565885 9.580940 8.525911 5.210818 7.356632 3.395906 6.388490 7.280702 2.156151 5.118598 6.258175 2.143266 3.870715 1.081626 3.404530 8.971676 2.713069 10.409831 6.697028 4.447986 6.556546 4.953004 0.000000 5.617648 3.270236 2.499701 3.951291 4.526318 9.023956 9.409510 9.857621 9.064751 5.434959 7.780916 3.394462 6.692611 7.761240 2.151990 5.431530 6.709587 3.872985 2.149495 3.401207 1.082133 9.404450 2.712557 10.905377 6.946579 4.675315 7.052583 2.500229 4.297629 0.000000 5.707086 10.744280 10.932412 10.598465 4.709817 2.078010 5.738197 4.738384 4.763548 4.106713 2.705438 6.003756 2.787696 4.026689 8.706568 5.078525 5.020196 6.486070 7.072231 7.873209 8.363114 1.096395 10.188156 2.169269 2.308778 6.088611 6.000421 7.008164 8.410820 9.219456 0.000000 6.562214 10.905826 10.972004 10.987085 4.723618 2.075473 5.914249 4.459031 4.747423 4.130432 2.698271 6.096683 2.795902 4.032310 8.875089 5.110773 5.049808 6.918377 6.886804 8.288433 8.261420 1.096091 10.379551 2.167895 2.321131 6.125833 6.037054 6.554134 9.003873 8.967896 1.780795 0.000000 8.427418 12.924331 13.223718 13.135178 6.962174 2.621608 5.845971 3.970371 4.760322 6.077018 3.901652 8.298085 4.730218 4.810922 11.048802 6.703712 6.144466 9.005983 9.133839 10.379980 10.491350 2.154656 12.536893 1.091393 4.594084 7.778460 6.902255 8.812001 11.013916 11.207375 3.073397 2.508395 0.000000 7.787106 12.793659 13.194408 12.817150 6.955802 2.629525 5.677688 4.288558 4.784903 6.065291 3.912365 8.233715 4.729213 4.813596 10.918255 6.685063 6.127327 8.683598 9.276939 10.056976 10.574617 2.155968 12.383539 1.091625 4.589711 7.755097 6.878098 9.155904 10.540985 11.411964 2.508136 3.073373 1.771310 0.000000 8.215897 13.123330 13.237617 13.042449 6.967849 3.329319 6.999564 5.401517 5.949119 6.338636 4.511830 8.320056 4.949654 5.695602 11.075057 7.229168 6.931714 8.935101 9.246325 10.324635 10.594882 2.147670 12.572753 1.093037 4.468066 8.286196 7.817655 8.995962 10.902850 11.361989 2.509177 2.504986 1.776272 1.775024 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9641,-.9721,2.1581;-5.5545,1.7173,-.1076;-6.245,-.0726,-1.1276;-6.0198,-.069,1.0391;-.0755,-1.2517,-.7096;4.6039,-.6757,-.1193;4.1362,3.1151,.8082;5.3623,1.8761,-.4866;4.3192,2.1272,.0998;.9643,-.3783,-.4728;3.3628,-.1794,-.2263;-1.3718,-.8245,-.5399;2.2254,-.9661,-.4234;3.1819,1.2158,-.078;-4.0383,-.0932,-.2651;.7864,.9938,-.3125;1.9122,1.7774,-.1017;-1.9307,-.6777,.7356;-2.157,-.6128,-1.6692;-3.2637,-.3067,.8727;-3.4911,-.2472,-1.5379;4.8237,-2.0914,-.2384;-5.465,.3633,-.114;6.3131,-2.3206,-.0825;2.2901,-2.039,-.525;-.1974,1.44,-.3496;1.8215,2.846,.04;-1.701,-.7435,-2.6424;-3.6916,-.2005,1.8603;-4.103,-.0878,-2.4161;4.256,-2.6156,.5395;4.4701,-2.431,-1.2187;6.8651,-1.7805,-.8538;6.6543,-1.973,.8944;6.5352,-3.3871,-.1718; 0.5045598 0.0839298 0.0796703 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= 610 610 610 610 610 MxSgAt= 35 MxSgA2= 35. 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= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 7.89D-07 NBFU= 600 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= 610 606 610 610 610 MxSgAt= 35 MxSgA2= 35. 1 -6.55154712e-01 -1.84541961e+00 -5.91518173e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 9 9 9 8 8 8 8 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 0.005247477 0.012533289 -0.005728802 0.001164394 -0.013466865 -0.009942484 -0.009995690 -0.004585421 0.011947662 -0.007109682 0.010208140 -0.009340712 -0.000388008 0.004235688 0.012451374 0.010100471 0.000938645 -0.002046165 0.000531214 -0.003061180 -0.030056726 0.025394711 -0.003045856 0.015640329 -0.014879892 0.003448765 0.007995187 0.007025422 -0.000660847 -0.002156406 -0.005700524 -0.001760973 -0.001252560 -0.004855481 -0.003943015 -0.002302729 -0.001019689 0.002938685 0.005147961 -0.004682564 -0.000049276 0.001153417 0.001217936 0.000921925 0.001029231 -0.003479197 -0.002786425 -0.003645352 -0.001715281 -0.003251103 -0.004327980 -0.003672999 -0.003768241 0.001654374 0.000780048 -0.002992593 0.004310924 -0.002833603 0.002697455 -0.004586699 -0.001676175 -0.005254401 0.002544423 -0.000795820 0.005508227 0.009171765 0.010499413 0.005931633 0.004437965 0.003153776 0.000979034 0.000971039 -0.000580431 -0.000485191 -0.000733870 -0.001023777 0.000518751 0.000959007 0.001988936 -0.000062127 -0.000817756 0.001435848 0.000334209 0.000381568 -0.001396671 -0.000419335 -0.000374965 -0.001653933 -0.000585280 -0.000498837 -0.000812892 0.000595168 -0.001384355 -0.000422771 -0.001625001 -0.000231621 0.000429362 -0.001989667 -0.000533845 0.000049164 0.000654605 -0.002100832 -0.000323094 0.001348577 0.002266471 0.030056726 0.006264144 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1693.89677244500 -1693.89682590412 -0.000053459125 -1693.89682539992 0.000000504201 -1693.89682643358 -0.000001033658 -1693.89682658550 -0.000000151922 -1693.89682662732 -0.000000041814 -1693.89682663079 -0.000000003477 -1693.89682663137 -0.000000000575 -1693.89682663131 0.000000000059 -1693.89682663121 0.000000000096 -1693.89682663142 -0.000000000204 -1693.89682663153 -0.000000000111 -1693.89682663 12 1.688455978181e+03 -8.314396902003e+03 2.768464797046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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) PT136751.200S 2023-03-19T16:06:23.000 Mulliken charges: 1 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.285305 -0.052852 -0.074529 -0.135044 0.012258 -0.034211 0.003694 0.055347 -0.386878 0.053245 -0.522968 -1.095379 -0.026297 0.146662 -1.022406 -0.387850 0.326326 0.931365 -0.058348 -0.298160 0.374586 -0.043900 0.870516 -0.600104 0.135722 0.159661 0.161723 0.141734 0.160521 0.149417 0.155812 0.158467 0.157654 0.152815 0.146093 -0.00000 -101.58393 -24.73241 -24.73206 -24.72724 -19.20528 -19.18228 -19.15739 -19.15567 -14.55338 -10.45133 -10.28729 -10.28281 -10.28043 -10.27782 -10.25217 -10.24311 -10.23851 -10.23125 -10.22702 -10.22408 -10.21680 -10.20466 -10.20332 -10.18090 -9.49858 -7.26342 -7.25332 -7.25282 -1.33714 -1.25132 -1.24585 -1.23499 -1.12826 -1.10396 -1.05999 -0.93485 -0.90256 -0.88536 -0.83698 -0.81174 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2.00325 2.00711 2.01832 2.03648 2.05475 2.06749 2.07774 2.08011 2.09254 2.11496 2.12148 2.13330 2.14196 2.15886 2.17218 2.18031 2.18957 2.20329 2.23121 2.25383 2.27150 2.27620 2.29538 2.30246 2.31069 2.33247 2.33508 2.38766 2.39459 2.42724 2.44456 2.45142 2.46063 2.46596 2.47600 2.50332 2.52087 2.54439 2.54806 2.57093 2.58330 2.59432 2.60749 2.63512 2.64106 2.65261 2.65563 2.66234 2.66989 2.67483 2.69966 2.70496 2.72674 2.73223 2.73981 2.75029 2.75852 2.76768 2.78347 2.79195 2.79624 2.81211 2.82564 2.82923 2.83387 2.84273 2.86612 2.86921 2.88269 2.89399 2.90565 2.91012 2.91523 2.92131 2.96101 2.98523 3.03256 3.04119 3.04987 3.06106 3.07051 3.07866 3.09768 3.10960 3.13662 3.14552 3.15857 3.18159 3.23212 3.24767 3.27550 3.29535 3.30906 3.31213 3.32911 3.37292 3.38364 3.39340 3.42371 3.43932 3.50461 3.51994 3.53931 3.58695 3.59641 3.63048 3.64074 3.66384 3.70088 3.73357 3.74013 3.74929 3.75352 3.76498 3.76560 3.77703 3.77983 3.79842 3.80372 3.81903 3.86457 3.87953 3.90656 3.91359 3.94067 4.04067 4.06001 4.08607 4.09420 4.10606 4.14828 4.15948 4.16709 4.18494 4.19657 4.22588 4.29679 4.52064 4.67626 4.71226 4.80340 4.83489 4.89628 4.92217 5.02065 5.04943 5.06144 5.10189 5.12682 5.18296 5.40056 5.42762 5.68299 5.82001 5.89144 6.25095 6.31420 6.32311 6.35435 6.37296 6.37492 6.39491 6.45152 6.71999 6.73286 9.80183 23.45175 23.57425 23.58074 23.83657 23.87757 23.88795 23.90048 23.91351 23.96181 23.99725 24.01314 24.04625 24.07075 24.13432 24.15743 25.90830 26.28418 26.73949 35.40465 49.89314 49.95338 49.97424 49.99193 66.74088 66.75126 66.80116 215.80146 1-A. Mulliken charges: 1 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.308742 -0.061210 -0.105134 -0.109713 0.010343 -0.052211 0.006591 0.044219 -0.355230 0.007407 -0.433484 -1.240639 0.002783 0.003398 -0.860729 -0.311968 0.316772 1.075003 -0.080809 -0.057283 0.018077 -0.027790 0.788919 -0.593072 0.138003 0.161787 0.162898 0.145251 0.165725 0.153900 0.157889 0.160707 0.159323 0.153851 0.147685 -0.00000 -6.11688552e-01 -1.84522922e+00 -7.04364674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5548 -4.6901 -1.7903 5.2554 -173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747 -19.6888 5.6721 14.0166 -25.2111 1.1382 -1.2747 -35.4700 -23.7711 -2.0216 -27.3504 -155.9250 -2.4384 -36.0780 -1.0274 -8.6063 -7.0573 -14143.4186 -1795.7409 -876.7335 -707.0282 19.2053 -219.1330 -35.3646 36.8282 0.4262 -2576.8731 -2250.4654 -460.4686 -9.6619 -51.9377 -20.6900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1693.8968266 3.1E-9 1.5E-5 -21.045266,12.3388278,8.7064382,7.3770899,11.5327792,0.6090873 C01 [X(C15H11Cl1F3N1O4)] -0.9154126 0.4348839 1.8022372 0.000004553 0.000003651 -0.000000035 -0.000005335 -0.000009324 0.000005676 0.000000833 -0.000001841 -0.000006912 -0.000025913 0.000028994 -0.000007082 0.000021197 0.000004778 -0.000013172 0.000027242 0.000017070 0.000060022 -0.000001561 -0.000003448 -0.000006060 0.000020923 0.000003486 0.000025229 0.000004730 0.000002255 -0.000031745 -0.000025996 0.000004616 0.000011449 -0.000027310 -0.000012644 -0.000029665 -0.000008880 -0.000010592 -0.000004602 0.000003610 -0.000005496 0.000002884 -0.000040322 0.000016358 0.000032159 0.000004609 0.000002305 0.000005382 0.000009788 0.000000281 -0.000006564 0.000005055 -0.000000046 -0.000000443 -0.000006426 -0.000006091 0.000005449 0.000000903 0.000005793 0.000000473 0.000002345 -0.000000325 0.000000583 -0.000004275 -0.000005245 -0.000001206 -0.000000478 -0.000034420 -0.000070426 0.000036830 -0.000011585 0.000004590 0.000009107 0.000008792 0.000006959 0.000002430 -0.000001193 -0.000000233 0.000000035 0.000000172 0.000001993 0.000000977 0.000000213 0.000000094 0.000002001 0.000001264 -0.000000971 -0.000001403 -0.000000209 0.000000666 -0.000001287 0.000001441 0.000000104 -0.000003851 0.000005113 0.000007564 -0.000000065 0.000002718 0.000011229 -0.000000378 -0.000002598 -0.000001794 -0.000000778 -0.000001496 -0.000001599 -0.000002912 -0.000002747 0.000000001 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1932,2.1392,-.592;-5.0302,-1.9993,-1.8524;-5.9933,-1.8592,.0903;-5.9012,-.1146,-1.2109;-.2064,.189,1.4852;4.452,1.0882,1.2258;4.6752,-.5004,-2.3625;5.7123,-.586,-.4566;4.7047,-.4446,-1.1347;.9672,.0312,.7798;3.3397,.5047,.7564;-1.4028,-.1443,.8942;2.0848,.6266,1.3583;3.4247,-.2336,-.4472;-3.888,-.8013,-.1606;1.05,-.6837,-.4128;2.292,-.7948,-1.0219;-1.9976,.6827,-.0666;-2.0632,-1.2905,1.3265;-3.2388,.3508,-.5979;-3.3062,-1.624,.8028;4.3993,1.8683,2.4322;-5.2052,-1.1883,-.7785;5.8038,2.3733,2.6919;1.9458,1.1919,2.2674;.1757,-1.1398,-.8553;2.4023,-1.3302,-1.9553;-1.584,-1.9056,2.0777;-3.6961,.9964,-1.3355;-3.8221,-2.5124,1.1428;3.6952,2.6983,2.2996;4.0456,1.2372,3.2556;6.4951,1.5365,2.8061;6.1471,2.9948,1.8628;5.8194,2.9707,3.6072; Gaussian 16 GINC-BELVIS28 APULGAR Optimization oxyfluorfen CONF5 gas EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1932,2.1392,-.592;-5.0302,-1.9993,-1.8524;-5.9932,-1.8592,.0903;-5.9012,-.1146,-1.2109;-.2064,.189,1.4852;4.452,1.0882,1.2258;4.6752,-.5004,-2.3625;5.7123,-.586,-.4566;4.7047,-.4446,-1.1347;.9672,.0312,.7798;3.3397,.5047,.7564;-1.4028,-.1443,.8942;2.0848,.6266,1.3583;3.4247,-.2336,-.4472;-3.888,-.8013,-.1606;1.05,-.6837,-.4128;2.292,-.7948,-1.0219;-1.9976,.6827,-.0666;-2.0632,-1.2905,1.3265;-3.2388,.3508,-.5979;-3.3062,-1.624,.8028;4.3993,1.8683,2.4322;-5.2052,-1.1883,-.7785;5.8038,2.3733,2.6919;1.9458,1.1919,2.2674;.1757,-1.1398,-.8553;2.4023,-1.3302,-1.9553;-1.584,-1.9056,2.0777;-3.6961,.9964,-1.3355;-3.8221,-2.5124,1.1428;3.6952,2.6983,2.2996;4.0456,1.2372,3.2556;6.4951,1.5365,2.8061;6.1471,2.9948,1.8628;5.8194,2.9707,3.6072; Optimization oxyfluorfen CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/gas/CONF5/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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7449 1.357 1.3513 1.3507 1.3784 1.3754 1.3409 1.4376 1.2293 1.2227 1.4682 1.3922 1.3929 1.397 1.4146 1.4003 1.3917 1.0796 1.3886 1.3928 1.3941 1.5056 1.3878 1.0809 1.0818 1.3904 1.3894 1.0827 1.0816 1.0821 1.515 1.0964 1.0961 1.0914 1.0916 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.5352 119.961 124.639 116.9534 118.3793 114.9542 123.201 121.8382 123.8048 118.3624 117.7815 121.4097 118.6148 119.8664 120.3141 118.0659 121.6122 121.7259 117.342 120.9314 120.7052 119.4401 119.8069 118.04 121.2647 120.6954 121.0676 118.2951 120.6353 120.2534 119.7172 120.0273 120.3412 118.2516 121.407 119.5724 120.7179 119.7041 119.484 120.177 120.3383 106.903 109.4423 109.2577 111.3321 111.2403 108.6281 106.6986 106.7501 111.4409 107.4597 111.96 112.2029 110.4655 110.5561 109.8133 108.4667 108.8099 108.6805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 168.3254 -12.5945 -76.0687 107.7348 1.4658 178.7988 179.581 -59.7248 59.1004 -146.6919 33.6047 35.1532 -144.5501 178.2383 -2.7583 -0.8556 178.1477 -178.8787 1.1637 0.1395 -179.8181 177.5079 -1.4594 0.1604 -178.8069 4.0523 -176.2549 -178.4523 1.2404 2.6078 -176.8634 178.7575 -0.7138 176.7088 -3.1187 0.452 -179.3755 177.7073 -1.7718 -1.9986 178.5223 -0.0174 -179.152 -177.4991 3.3663 -0.2439 179.4565 177.2286 -3.071 90.4305 -150.15 -29.2202 -87.0742 32.3453 153.2752 1.2792 -179.2539 -178.7629 0.704 -178.9782 0.1653 0.4959 179.6394 0.0243 -179.6756 179.8462 0.1463 -59.6348 60.4336 -179.6522 -179.1168 -59.0484 60.8659 59.5709 179.6393 -60.4465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00250 0.00303 0.00328 0.00386 0.01307 0.01461 0.01503 0.01538 0.01669 0.01738 0.01804 0.01919 0.01952 0.01982 0.02039 0.02192 0.02348 0.02488 0.02737 0.02798 0.02839 0.02994 0.03276 0.03355 0.04378 0.04466 0.04782 0.06299 0.09894 0.11124 0.11134 0.11363 0.11459 0.11776 0.12045 0.12120 0.12312 0.12357 0.12572 0.13056 0.13726 0.15987 0.16692 0.17411 0.17705 0.18077 0.18840 0.19138 0.19768 0.20145 0.20761 0.21277 0.21954 0.22841 0.23312 0.23358 0.23818 0.24849 0.25593 0.26059 0.26466 0.28580 0.29555 0.30791 0.31723 0.32101 0.32209 0.33152 0.33652 0.33763 0.34231 0.34442 0.34847 0.34900 0.35971 0.36083 0.36182 0.36375 0.36584 0.36806 0.36950 0.38281 0.40180 0.41464 0.42082 0.42340 0.45422 0.46667 0.46853 0.47209 0.48915 0.49466 0.50448 0.51129 0.52108 0.56207 0.57264 0.76021 Angle between quadratic step and forces= 77.05 degrees. 1 2 3 0.00062088 0.00000126 0.00000000 0.00000029 0.00000000 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 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 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 3.29730 2.56438 2.55351 2.55242 2.60483 2.59910 2.53398 2.71670 2.32310 2.31055 2.77452 2.63090 2.63214 2.63998 2.67325 2.64620 2.62984 2.04009 2.62399 2.63207 2.63440 2.84516 2.62252 2.04264 2.04427 2.62750 2.62559 2.04602 2.04398 2.04493 2.86290 2.07189 2.07131 2.06243 2.06287 2.06554 2.08628 2.09371 2.17536 2.04122 2.06611 2.00633 2.15026 2.12648 2.16080 2.06581 2.05568 2.11900 2.07022 2.09206 2.09988 2.06064 2.12253 2.12452 2.04800 2.11065 2.10670 2.08462 2.09102 2.06019 2.11647 2.10653 2.11303 2.06464 2.10548 2.09882 2.08946 2.09487 2.10035 2.06388 2.11895 2.08693 2.10693 2.08923 2.08539 2.09748 2.10030 1.86581 1.91013 1.90691 1.94311 1.94151 1.89592 1.86224 1.86314 1.94501 1.87553 1.95407 1.95831 1.92799 1.92957 1.91660 1.89310 1.89909 1.89683 2.93783 -0.21982 -1.32765 1.88033 0.02558 3.12063 3.13428 -1.04240 1.03150 -2.56026 0.58651 0.61354 -2.52288 3.11085 -0.04814 -0.01493 3.10926 -3.12202 0.02031 0.00244 -3.13842 3.09810 -0.02547 0.00280 -3.12077 0.07073 -3.07623 -3.11458 0.02165 0.04552 -3.08685 3.11991 -0.01246 3.08415 -0.05443 0.00789 -3.13069 3.10158 -0.03092 -0.03488 3.11580 -0.00030 -3.12679 -3.09794 0.05875 -0.00426 3.13211 3.09322 -0.05360 1.57831 -2.62061 -0.50999 -1.51973 0.56453 2.67516 0.02233 -3.12857 -3.12000 0.01229 -3.12376 0.00288 0.00865 3.13530 0.00042 -3.13593 3.13891 0.00255 -1.04082 1.05477 -3.13552 -3.12618 -1.03059 1.06231 1.03971 3.13530 -1.05499 0.00000 0.00000 -0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00010 -0.00010 0.00002 0.00006 -0.00025 0.00001 0.00004 0.00012 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00006 -0.00004 -0.00006 0.00005 0.00002 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00011 0.00013 -0.00005 -0.00011 -0.00010 -0.00005 0.00003 0.00004 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00074 0.00070 -0.00043 -0.00037 -0.00212 -0.00191 0.00154 0.00156 0.00158 -0.00110 -0.00115 -0.00116 -0.00121 0.00006 0.00018 0.00010 0.00021 -0.00001 -0.00004 -0.00005 -0.00008 0.00020 0.00007 -0.00002 -0.00014 -0.00035 -0.00030 -0.00014 -0.00010 0.00007 0.00002 0.00001 -0.00004 -0.00002 -0.00004 0.00004 0.00002 0.00019 0.00011 0.00014 0.00006 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00004 -0.00003 -0.00007 0.00043 0.00038 0.00035 0.00045 0.00040 0.00037 -0.00007 0.00001 -0.00004 0.00004 -0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00020 0.00016 0.00021 0.00008 0.00004 0.00008 0.00031 0.00028 0.00032 0.00002 -0.00002 0.00000 0.00010 -0.00010 0.00002 0.00006 -0.00025 0.00001 0.00004 0.00012 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00006 -0.00004 -0.00006 0.00005 0.00002 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00011 0.00013 -0.00005 -0.00011 -0.00010 -0.00005 0.00003 0.00004 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00074 0.00070 -0.00043 -0.00037 -0.00212 -0.00191 0.00154 0.00156 0.00158 -0.00110 -0.00115 -0.00116 -0.00121 0.00006 0.00018 0.00010 0.00021 -0.00001 -0.00004 -0.00005 -0.00008 0.00020 0.00007 -0.00002 -0.00014 -0.00035 -0.00030 -0.00014 -0.00010 0.00007 0.00002 0.00001 -0.00004 -0.00002 -0.00004 0.00004 0.00002 0.00019 0.00011 0.00014 0.00006 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00004 -0.00003 -0.00007 0.00043 0.00038 0.00035 0.00045 0.00040 0.00037 -0.00007 0.00001 -0.00004 0.00004 -0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00020 0.00016 0.00021 0.00008 0.00004 0.00008 0.00031 0.00028 0.00032 3.29732 2.56437 2.55352 2.55252 2.60473 2.59912 2.53405 2.71646 2.32311 2.31059 2.77464 2.63091 2.63217 2.63997 2.67321 2.64617 2.62983 2.04009 2.62399 2.63205 2.63441 2.84513 2.62250 2.04264 2.04426 2.62748 2.62559 2.04602 2.04397 2.04493 2.86296 2.07192 2.07135 2.06244 2.06287 2.06553 2.08633 2.09374 2.17535 2.04124 2.06611 2.00631 2.15032 2.12644 2.16074 2.06586 2.05569 2.11894 2.07024 2.09210 2.09989 2.06066 2.12250 2.12455 2.04798 2.11064 2.10674 2.08463 2.09097 2.06021 2.11644 2.10653 2.11303 2.06462 2.10549 2.09880 2.08949 2.09487 2.10033 2.06387 2.11898 2.08691 2.10692 2.08926 2.08536 2.09749 2.10032 1.86584 1.91024 1.90704 1.94307 1.94140 1.89582 1.86219 1.86317 1.94505 1.87549 1.95406 1.95834 1.92796 1.92956 1.91658 1.89309 1.89911 1.89688 2.93857 -0.21912 -1.32808 1.87995 0.02346 3.11872 3.13582 -1.04083 1.03308 -2.56136 0.58537 0.61238 -2.52408 3.11090 -0.04797 -0.01484 3.10948 -3.12203 0.02027 0.00239 -3.13850 3.09829 -0.02540 0.00278 -3.12091 0.07038 -3.07653 -3.11472 0.02155 0.04559 -3.08683 3.11992 -0.01250 3.08413 -0.05448 0.00793 -3.13067 3.10177 -0.03082 -0.03474 3.11586 -0.00030 -3.12678 -3.09791 0.05879 -0.00426 3.13207 3.09319 -0.05367 1.57874 -2.62023 -0.50964 -1.51928 0.56494 2.67553 0.02226 -3.12856 -3.12004 0.01233 -3.12379 0.00284 0.00868 3.13531 0.00041 -3.13591 3.13891 0.00259 -1.04063 1.05493 -3.13532 -3.12610 -1.03055 1.06239 1.04002 3.13557 -1.05467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.002899 0.000621 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.937458e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2163.6155547947 35 35 35 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 -0.0362546509 0.000000 5.782587 0.000000 6.284363 2.172823 0.000000 5.256229 2.173084 2.178405 0.000000 3.015292 6.260790 6.295088 6.308093 0.000000 6.023084 10.436526 10.912389 10.703923 4.751545 0.000000 6.673854 9.833748 11.030798 10.645948 6.253851 3.930515 0.000000 7.425028 10.924604 11.787253 11.647524 6.277170 2.687373 2.171394 0.000000 6.461903 9.884435 10.860432 10.611382 5.602276 2.825836 1.229334 1.222689 0.000000 3.315570 6.857161 7.245479 7.152599 1.378416 3.668803 4.889336 4.942205 4.226220 0.000000 5.003674 9.117639 9.650654 9.468269 3.633964 1.340925 3.538573 2.879352 2.518169 2.419361 0.000000 2.732655 4.913568 4.965812 4.966731 1.375384 5.992331 6.904716 7.255639 6.442747 2.379257 4.788656 0.000000 4.103357 8.235785 8.546487 8.421854 2.336142 2.415412 4.671636 4.233526 3.771804 1.392214 1.397018 3.601849 0.000000 5.193918 8.750920 9.572339 9.357943 4.135014 2.366742 2.302853 2.314547 1.468214 2.759532 1.414621 5.011233 2.407297 0.000000 4.011800 2.366848 2.369455 2.372356 4.152493 8.663007 8.846832 9.607202 8.655091 5.014988 7.401705 2.778556 6.326168 7.340281 0.000000 3.610105 6.385385 7.158412 7.020049 2.437778 4.171080 4.120287 4.663465 3.733000 1.392869 2.832263 2.831177 2.433980 2.417203 4.945823 0.000000 4.576011 7.467029 8.427106 8.223640 3.673672 3.641842 2.750146 3.472896 2.440590 2.383982 2.438965 4.212650 2.779992 1.388553 6.239725 1.387779 0.000000 1.744856 4.424849 4.738275 4.145319 2.420739 6.590291 7.155221 7.823289 6.879895 3.151313 5.403256 1.400306 4.324306 5.512360 2.405149 3.357803 4.636429 0.000000 4.024981 4.405807 4.158934 4.748859 2.379439 6.936628 7.722652 8.008390 7.251125 3.351011 5.721798 1.391653 4.569743 5.863497 2.404266 3.617426 4.972835 2.416283 0.000000 2.717180 3.210232 3.597848 2.771398 3.682552 7.938449 8.152930 9.001111 8.001323 4.437464 6.718232 2.417170 5.678426 6.690846 1.392830 4.415745 5.664154 1.390412 2.789143 0.000000 4.535619 3.188028 2.789846 3.614927 3.655280 8.229514 8.659365 9.164964 8.325897 4.582811 6.978614 2.412596 5.868291 6.985776 1.394066 4.619388 5.946227 2.790890 1.389405 2.422053 0.000000 6.363584 11.055854 11.286432 11.104261 4.992946 1.437618 5.354954 4.011631 4.262122 4.229016 2.406302 6.330897 2.837568 3.695779 9.084496 5.081717 4.843853 6.969167 7.277676 8.356159 8.615415 0.000000 5.215711 1.357013 1.351261 1.350681 5.657711 10.122382 10.030231 10.938855 9.944240 6.481879 8.845222 4.283295 7.810588 8.688939 1.505592 6.286255 7.511556 3.781103 3.783375 2.503642 2.509354 10.578218 0.000000 7.732890 12.535837 12.800517 12.586891 6.507720 2.372429 5.922743 4.322008 4.877690 5.703904 3.648257 7.842545 4.319767 4.723384 10.589893 6.448463 6.013445 8.445662 8.785098 9.832770 10.126166 1.514984 12.080093 0.000000 4.350522 8.707572 8.779387 8.682253 2.499956 2.716058 5.634675 4.976766 4.675971 2.125560 2.167535 3.858021 1.079570 3.404213 6.625794 3.391712 3.858279 4.610525 4.808318 5.983154 6.136593 2.550348 8.129006 4.057113 0.000000 3.562974 5.369773 6.282306 6.173029 2.718429 5.251859 4.788126 5.578487 4.590629 2.161305 3.913176 2.558004 3.415406 3.397647 4.136443 1.080919 2.150771 2.943909 3.129821 3.734547 3.886826 6.139635 5.381682 7.523340 4.280380 0.000000 5.179122 7.463307 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0.000000 5.707086 10.744280 10.932412 10.598465 4.709817 2.078010 5.738197 4.738384 4.763548 4.106713 2.705438 6.003756 2.787696 4.026689 8.706568 5.078525 5.020196 6.486070 7.072231 7.873209 8.363114 1.096395 10.188156 2.169269 2.308778 6.088611 6.000421 7.008164 8.410820 9.219456 0.000000 6.562214 10.905826 10.972004 10.987085 4.723618 2.075473 5.914249 4.459031 4.747423 4.130432 2.698271 6.096683 2.795902 4.032310 8.875089 5.110773 5.049808 6.918377 6.886804 8.288433 8.261420 1.096091 10.379551 2.167895 2.321131 6.125833 6.037054 6.554134 9.003873 8.967896 1.780795 0.000000 8.427418 12.924331 13.223718 13.135178 6.962174 2.621608 5.845971 3.970371 4.760322 6.077018 3.901652 8.298085 4.730218 4.810922 11.048802 6.703712 6.144466 9.005983 9.133839 10.379980 10.491350 2.154656 12.536893 1.091393 4.594084 7.778460 6.902255 8.812001 11.013916 11.207375 3.073397 2.508395 0.000000 7.787106 12.793659 13.194408 12.817150 6.955802 2.629525 5.677688 4.288558 4.784903 6.065291 3.912365 8.233715 4.729213 4.813596 10.918255 6.685063 6.127327 8.683598 9.276939 10.056976 10.574617 2.155968 12.383539 1.091625 4.589711 7.755097 6.878098 9.155904 10.540985 11.411964 2.508136 3.073373 1.771310 0.000000 8.215897 13.123330 13.237617 13.042449 6.967849 3.329319 6.999564 5.401517 5.949119 6.338636 4.511830 8.320056 4.949654 5.695602 11.075057 7.229168 6.931714 8.935101 9.246325 10.324635 10.594882 2.147670 12.572753 1.093037 4.468066 8.286196 7.817655 8.995962 10.902850 11.361989 2.509177 2.504986 1.776272 1.775024 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9641,-.9721,2.1581;-5.5545,1.7173,-.1076;-6.245,-.0726,-1.1276;-6.0198,-.069,1.0391;-.0755,-1.2517,-.7096;4.6039,-.6757,-.1193;4.1362,3.1151,.8082;5.3623,1.8761,-.4866;4.3192,2.1272,.0998;.9643,-.3783,-.4728;3.3628,-.1794,-.2263;-1.3718,-.8245,-.5399;2.2254,-.9661,-.4234;3.1819,1.2158,-.078;-4.0383,-.0932,-.2651;.7864,.9938,-.3125;1.9122,1.7774,-.1017;-1.9307,-.6777,.7356;-2.157,-.6128,-1.6692;-3.2637,-.3067,.8727;-3.4911,-.2472,-1.5379;4.8237,-2.0914,-.2384;-5.465,.3633,-.114;6.3131,-2.3206,-.0825;2.2901,-2.039,-.525;-.1974,1.44,-.3496;1.8215,2.846,.04;-1.701,-.7435,-2.6424;-3.6916,-.2005,1.8603;-4.103,-.0878,-2.4161;4.256,-2.6156,.5395;4.4701,-2.431,-1.2187;6.8651,-1.7805,-.8538;6.6543,-1.973,.8944;6.5352,-3.3871,-.1718; 0.5045598 0.0839298 0.0796703 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= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 7.89D-07 NBFU= 600 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= 610 610 610 610 610 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.89682663130 -1693.89682663135 -0.000000000054 -1693.89682663 2 1.688455978126e+03 -8.314396901407e+03 2.768464796505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 730000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.48% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.67D-14 1.00D-09 XBig12= 3.26D+02 6.90D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.67D-14 1.00D-09 XBig12= 1.12D+02 2.98D+00. 105 vectors produced by pass 2 Test12= 4.67D-14 1.00D-09 XBig12= 9.61D-01 9.04D-02. 105 vectors produced by pass 3 Test12= 4.67D-14 1.00D-09 XBig12= 5.64D-03 5.97D-03. 105 vectors produced by pass 4 Test12= 4.67D-14 1.00D-09 XBig12= 2.84D-05 4.10D-04. 102 vectors produced by pass 5 Test12= 4.67D-14 1.00D-09 XBig12= 5.51D-08 1.54D-05. 60 vectors produced by pass 6 Test12= 4.67D-14 1.00D-09 XBig12= 8.04D-11 6.25D-07. 3 vectors produced by pass 7 Test12= 4.67D-14 1.00D-09 XBig12= 9.95D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 690 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.746 -6.583 186.003 9.765 6.850 172.279 409.822 -17.734 302.184 8.538 23.813 296.438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70463.900S 2023-03-19T17:19:54.000 -101.58393 -24.73241 -24.73206 -24.72724 -19.20528 -19.18228 -19.15739 -19.15567 -14.55338 -10.45133 -10.28729 -10.28281 -10.28043 -10.27782 -10.25217 -10.24311 -10.23851 -10.23125 -10.22702 -10.22408 -10.21680 -10.20466 -10.20332 -10.18090 -9.49858 -7.26342 -7.25332 -7.25282 -1.33714 -1.25132 -1.24585 -1.23499 -1.12826 -1.10396 -1.05999 -0.93485 -0.90256 -0.88536 -0.83698 -0.81174 -0.80487 -0.78390 -0.77121 -0.74218 -0.70754 -0.67911 -0.67091 -0.66345 -0.62979 -0.61965 -0.61516 -0.61487 -0.59536 -0.59229 -0.56302 -0.55180 -0.53869 -0.53523 -0.52726 -0.51132 -0.50699 -0.50069 -0.49530 -0.49143 -0.48957 -0.47773 -0.47600 -0.46543 -0.45763 -0.45336 -0.44566 -0.44321 -0.43364 -0.42951 -0.42340 -0.41845 -0.41223 -0.40875 -0.40222 -0.39198 -0.37650 -0.37202 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Mulliken charges: 1 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.308742 -0.061210 -0.105134 -0.109713 0.010343 -0.052211 0.006591 0.044219 -0.355230 0.007407 -0.433484 -1.240639 0.002783 0.003398 -0.860729 -0.311968 0.316772 1.075003 -0.080809 -0.057283 0.018077 -0.027790 0.788919 -0.593072 0.138003 0.161787 0.162898 0.145251 0.165725 0.153900 0.157889 0.160707 0.159323 0.153851 0.147685 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F F F O O O O N C C C C C C C C C C C C C C C 0.308742 -0.061210 -0.105134 -0.109713 0.010343 -0.052211 0.006591 0.044219 -0.355230 0.007407 -0.433484 -1.240639 0.140786 0.003398 -0.860729 -0.150181 0.479670 1.075003 0.064442 0.108442 0.171977 0.290806 0.788919 -0.132213 0.00000 -6.11688565e-01 -1.84522907e+00 -7.04364686e-01 3.09746373e+02 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxyfluorfen CONF5 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9641,-.9721,2.1581;-5.5545,1.7173,-.1076;-6.245,-.0726,-1.1276;-6.0198,-.069,1.0391;-.0755,-1.2517,-.7096;4.6039,-.6757,-.1193;4.1362,3.1151,.8082;5.3623,1.8761,-.4866;4.3192,2.1272,.0998;.9643,-.3783,-.4728;3.3628,-.1794,-.2263;-1.3718,-.8245,-.5399;2.2254,-.9661,-.4234;3.1819,1.2158,-.078;-4.0383,-.0932,-.2651;.7864,.9938,-.3125;1.9122,1.7774,-.1017;-1.9307,-.6777,.7356;-2.157,-.6128,-1.6692;-3.2637,-.3067,.8727;-3.4911,-.2472,-1.5379;4.8237,-2.0914,-.2384;-5.465,.3633,-.114;6.3131,-2.3206,-.0825;2.2901,-2.039,-.525;-.1974,1.44,-.3496;1.8215,2.846,.04;-1.701,-.7435,-2.6424;-3.6916,-.2005,1.8603;-4.103,-.0878,-2.4161;4.256,-2.6156,.5395;4.4701,-2.431,-1.2187;6.8651,-1.7805,-.8538;6.6543,-1.973,.8944;6.5352,-3.3871,-.1718; 0.5045598 0.0839298 0.0796703 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= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 7.89D-07 NBFU= 600 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= 610 604 606 610 610 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.89682663147 -1693.89682663 1 1.688455978161e+03 -8.314396901097e+03 2.768464796161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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. PT634.900S 2023-03-19T17:20:37.000 -101.58393 -24.73241 -24.73206 -24.72724 -19.20528 -19.18228 -19.15739 -19.15567 -14.55338 -10.45133 -10.28729 -10.28281 -10.28043 -10.27782 -10.25217 -10.24311 -10.23851 -10.23125 -10.22702 -10.22408 -10.21680 -10.20466 -10.20332 -10.18090 -9.49858 -7.26342 -7.25332 -7.25282 -1.33714 -1.25132 -1.24585 -1.23499 -1.12826 -1.10396 -1.05999 -0.93485 -0.90256 -0.88536 -0.83698 -0.81174 -0.80487 -0.78390 -0.77121 -0.74218 -0.70754 -0.67911 -0.67091 -0.66345 -0.62979 -0.61965 -0.61516 -0.61487 -0.59536 -0.59229 -0.56302 -0.55180 -0.53869 -0.53523 -0.52726 -0.51132 -0.50699 -0.50069 -0.49530 -0.49143 -0.48957 -0.47773 -0.47600 -0.46543 -0.45763 -0.45336 -0.44566 -0.44321 -0.43364 -0.42951 -0.42340 -0.41845 -0.41223 -0.40875 -0.40222 -0.39198 -0.37650 -0.37202 -0.36722 -0.34690 -0.34356 -0.31528 -0.31304 -0.30372 -0.30028 -0.28708 -0.27417 -0.25731 -0.09106 -0.06835 -0.06368 -0.03620 -0.02021 -0.01492 -0.01243 -0.00189 0.00945 0.01289 0.01425 0.01891 0.02746 0.03009 0.03481 0.04000 0.04344 0.04787 0.05165 0.05645 0.06339 0.06439 0.06899 0.07131 0.07658 0.08044 0.08412 0.08669 0.08791 0.09295 0.09472 0.10157 0.10532 0.10704 0.10814 0.11139 0.11697 0.12050 0.12170 0.12575 0.12741 0.13268 0.13464 0.13636 0.14142 0.14444 0.14821 0.15359 0.15694 0.16048 0.16318 0.16660 0.16699 0.17145 0.17388 0.17774 0.17829 0.18128 0.18499 0.18708 0.18728 0.18979 0.19315 0.19417 0.19759 0.20106 0.20263 0.20587 0.20804 0.21215 0.21381 0.21576 0.22027 0.22501 0.22893 0.23033 0.23195 0.23628 0.24312 0.24713 0.25025 0.25198 0.25525 0.25600 0.25826 0.26316 0.26643 0.26931 0.27329 0.27536 0.27725 0.28082 0.28462 0.28607 0.28935 0.29568 0.30114 0.30668 0.31030 0.31299 0.31656 0.32004 0.32621 0.32783 0.33391 0.34174 0.34305 0.34535 0.35175 0.35283 0.35337 0.36587 0.36946 0.37007 0.37305 0.38082 0.38734 0.39187 0.39585 0.39786 0.39940 0.40581 0.41157 0.41376 0.42270 0.43229 0.43671 0.43924 0.44607 0.44664 0.45474 0.45929 0.46933 0.47602 0.48158 0.48859 0.49810 0.50080 0.50703 0.51186 0.51842 0.52744 0.52916 0.53637 0.54049 0.54638 0.55578 0.56209 0.56829 0.58352 0.58825 0.58973 0.59639 0.60452 0.60757 0.61110 0.61338 0.61939 0.62514 0.63416 0.63950 0.64721 0.65460 0.65838 0.66205 0.66791 0.67217 0.67876 0.68156 0.68572 0.68728 0.69153 0.69524 0.70213 0.71025 0.71749 0.72538 0.73128 0.74760 0.75147 0.75683 0.77119 0.78010 0.78985 0.79967 0.81204 0.82264 0.82551 0.82979 0.84600 0.85416 0.85742 0.86585 0.86838 0.87557 0.88240 0.89174 0.90142 0.91104 0.91264 0.92546 0.93701 0.94399 0.94752 0.95365 0.96187 0.96983 0.97678 0.98264 0.98489 0.99639 1.00541 1.01422 1.01780 1.02758 1.03090 1.04054 1.04630 1.06505 1.06711 1.07167 1.07496 1.08587 1.10144 1.10524 1.11865 1.14340 1.14884 1.15064 1.18041 1.19666 1.20886 1.21737 1.22094 1.23327 1.23782 1.24885 1.25572 1.26139 1.26982 1.27865 1.28551 1.29901 1.31921 1.33486 1.34304 1.34773 1.37668 1.38592 1.38791 1.40525 1.41562 1.41751 1.42547 1.42916 1.44451 1.44806 1.47112 1.47546 1.48606 1.49692 1.50232 1.50455 1.51254 1.51319 1.52024 1.52591 1.53612 1.53883 1.54311 1.55337 1.56114 1.56681 1.57654 1.57722 1.59458 1.60274 1.61091 1.62457 1.62645 1.63441 1.65463 1.66333 1.66710 1.67603 1.68861 1.69845 1.70917 1.71487 1.73269 1.74069 1.75516 1.76409 1.77880 1.79254 1.79673 1.81156 1.81773 1.83079 1.83434 1.85107 1.85933 1.86635 1.87428 1.89056 1.90226 1.90934 1.92024 1.93021 1.94279 1.95046 1.96075 1.97420 1.98854 1.99437 2.00325 2.00711 2.01832 2.03648 2.05475 2.06749 2.07774 2.08011 2.09254 2.11496 2.12148 2.13330 2.14196 2.15886 2.17218 2.18031 2.18957 2.20329 2.23121 2.25383 2.27150 2.27620 2.29538 2.30246 2.31069 2.33247 2.33508 2.38766 2.39459 2.42724 2.44456 2.45142 2.46063 2.46596 2.47600 2.50332 2.52087 2.54439 2.54806 2.57093 2.58330 2.59432 2.60749 2.63512 2.64106 2.65261 2.65563 2.66234 2.66989 2.67483 2.69966 2.70496 2.72674 2.73223 2.73981 2.75029 2.75852 2.76768 2.78347 2.79195 2.79624 2.81211 2.82564 2.82923 2.83387 2.84273 2.86612 2.86921 2.88269 2.89399 2.90565 2.91012 2.91523 2.92131 2.96101 2.98523 3.03256 3.04119 3.04987 3.06106 3.07051 3.07866 3.09768 3.10960 3.13662 3.14552 3.15857 3.18159 3.23212 3.24767 3.27550 3.29535 3.30906 3.31213 3.32911 3.37292 3.38364 3.39340 3.42371 3.43932 3.50461 3.51994 3.53931 3.58695 3.59641 3.63048 3.64074 3.66384 3.70088 3.73357 3.74013 3.74929 3.75352 3.76498 3.76560 3.77703 3.77983 3.79842 3.80372 3.81903 3.86457 3.87953 3.90656 3.91359 3.94067 4.04067 4.06001 4.08607 4.09420 4.10606 4.14828 4.15948 4.16709 4.18494 4.19657 4.22588 4.29679 4.52064 4.67626 4.71226 4.80340 4.83489 4.89628 4.92217 5.02065 5.04943 5.06144 5.10189 5.12682 5.18296 5.40056 5.42762 5.68299 5.82001 5.89144 6.25095 6.31420 6.32311 6.35435 6.37296 6.37492 6.39491 6.45152 6.71999 6.73286 9.80183 23.45175 23.57425 23.58074 23.83657 23.87757 23.88795 23.90048 23.91351 23.96181 23.99725 24.01314 24.04625 24.07075 24.13432 24.15743 25.90830 26.28418 26.73949 35.40465 49.89314 49.95338 49.97424 49.99193 66.74088 66.75126 66.80116 215.80146 1-A. Mulliken charges: 1 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.308742 -0.061210 -0.105134 -0.109713 0.010343 -0.052211 0.006591 0.044219 -0.355230 0.007407 -0.433484 -1.240639 0.002783 0.003398 -0.860729 -0.311968 0.316772 1.075003 -0.080809 -0.057283 0.018077 -0.027790 0.788919 -0.593072 0.138003 0.161787 0.162898 0.145251 0.165725 0.153900 0.157889 0.160707 0.159323 0.153851 0.147685 -0.00000 -1.5548 -4.6901 -1.7903 5.2554 -173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747 -19.6888 5.6721 14.0166 -25.2111 1.1382 -1.2747 -35.4700 -23.7711 -2.0216 -27.3504 -155.9250 -2.4384 -36.0780 -1.0274 -8.6063 -7.0573 -14143.4185 -1795.7409 -876.7335 -707.0282 19.2053 -219.1330 -35.3646 36.8282 0.4262 -2576.8730 -2250.4654 -460.4686 -9.6619 -51.9377 -20.6900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 APULGAR 2023-03-19T00:00:00.000 0 Wavefunction oxyfluorfen CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.8968266 RMSD=6.058e-09 Dipole=-0.9154126,0.4348838,1.8022371 Quadrupole=-21.045264,12.3388268,8.7064372,7.3770902,11.5327789,0.6090874 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -1.1932143168 2.139202495 -0.5920327978 0 -5.0302397945 -1.999272472 -1.8524210606 0 -5.9932502093 -1.8592096975 0.0902967885 0 -5.9012364273 -0.1145594179 -1.2109247431 0 -0.2064490367 0.1890123774 1.4852347814 0 4.4520125816 1.088231285 1.2257729318 0 4.6752140991 -0.5003945106 -2.3624578023 0 5.7122719871 -0.5860437533 -0.4566432623 0 4.7047400515 -0.4445505425 -1.1347482687 0 0.9672056842 0.0311933991 0.7797851402 0 3.3396559582 0.5047367415 0.7564351759 0 -1.4028065029 -0.1443283368 0.8942248214 0 2.0848388421 0.6265638891 1.3583092076 0 3.4247282912 -0.2336458484 -0.4471867153 0 -3.8879553403 -0.8013433759 -0.1606398845 0 1.0500346616 -0.683661863 -0.4127776938 0 2.2920443775 -0.7947510841 -1.0218769564 0 -1.9975893824 0.6827068039 -0.0665583097 0 -2.0632303253 -1.2904811255 1.3265110405 0 -3.2388394273 0.3507815925 -0.5979419834 0 -3.3062093391 -1.6239656993 0.802834812 0 4.3992768857 1.8683253976 2.4321800361 0 -5.2052458093 -1.1883275232 -0.7785373438 0 5.8038030502 2.3733035757 2.6919492492 0 1.9457816174 1.1919459858 2.2674169134 0 0.1756697555 -1.1397634098 -0.8553204337 0 2.402305951 -1.3302241354 -1.9553433954 0 -1.5840101206 -1.9055574605 2.0776968211 0 -3.6961217314 0.9964150815 -1.3354813063 0 -3.8220646704 -2.5124007662 1.1428173873 0 3.6951956624 2.6982549298 2.2996347545 0 4.0455660944 1.2372256694 3.2555984177 0 6.4951403494 1.5365485662 2.8061113125 0 6.147127596 2.9948420853 1.8628156725 0 5.8193751582 2.9707097474 3.6071508751 Gaussian 16 19-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1932,2.1392,-.592;-5.0302,-1.9993,-1.8524;-5.9932,-1.8592,.0903;-5.9012,-.1146,-1.2109;-.2064,.189,1.4852;4.452,1.0882,1.2258;4.6752,-.5004,-2.3625;5.7123,-.586,-.4566;4.7047,-.4446,-1.1347;.9672,.0312,.7798;3.3397,.5047,.7564;-1.4028,-.1443,.8942;2.0848,.6266,1.3583;3.4247,-.2336,-.4472;-3.888,-.8013,-.1606;1.05,-.6837,-.4128;2.292,-.7948,-1.0219;-1.9976,.6827,-.0666;-2.0632,-1.2905,1.3265;-3.2388,.3508,-.5979;-3.3062,-1.624,.8028;4.3993,1.8683,2.4322;-5.2052,-1.1883,-.7785;5.8038,2.3733,2.6919;1.9458,1.1919,2.2674;.1757,-1.1398,-.8553;2.4023,-1.3302,-1.9553;-1.584,-1.9056,2.0777;-3.6961,.9964,-1.3355;-3.8221,-2.5124,1.1428;3.6952,2.6983,2.2996;4.0456,1.2372,3.2556;6.4951,1.5365,2.8061;6.1471,2.9948,1.8628;5.8194,2.9707,3.6072; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxyfluorfen CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2163.6155547947 35 35 35 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 -0.0362546509 0.000000 5.782587 0.000000 6.284363 2.172823 0.000000 5.256229 2.173084 2.178405 0.000000 3.015292 6.260790 6.295088 6.308093 0.000000 6.023084 10.436526 10.912389 10.703923 4.751545 0.000000 6.673854 9.833748 11.030798 10.645948 6.253851 3.930515 0.000000 7.425028 10.924604 11.787253 11.647524 6.277170 2.687373 2.171394 0.000000 6.461903 9.884435 10.860432 10.611382 5.602276 2.825836 1.229334 1.222689 0.000000 3.315570 6.857161 7.245479 7.152599 1.378416 3.668803 4.889336 4.942205 4.226220 0.000000 5.003674 9.117639 9.650654 9.468269 3.633964 1.340925 3.538573 2.879352 2.518169 2.419361 0.000000 2.732655 4.913568 4.965812 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1.093037 4.468066 8.286196 7.817655 8.995962 10.902850 11.361989 2.509177 2.504986 1.776272 1.775024 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9641,-.9721,2.1581;-5.5545,1.7173,-.1076;-6.245,-.0726,-1.1276;-6.0198,-.069,1.0391;-.0755,-1.2517,-.7096;4.6039,-.6757,-.1193;4.1362,3.1151,.8082;5.3623,1.8761,-.4866;4.3192,2.1272,.0998;.9643,-.3783,-.4728;3.3628,-.1794,-.2263;-1.3718,-.8245,-.5399;2.2254,-.9661,-.4234;3.1819,1.2158,-.078;-4.0383,-.0932,-.2651;.7864,.9938,-.3125;1.9122,1.7774,-.1017;-1.9307,-.6777,.7356;-2.157,-.6128,-1.6692;-3.2637,-.3067,.8727;-3.4911,-.2472,-1.5379;4.8237,-2.0914,-.2384;-5.465,.3633,-.114;6.3131,-2.3206,-.0825;2.2901,-2.039,-.525;-.1974,1.44,-.3496;1.8215,2.846,.04;-1.701,-.7435,-2.6424;-3.6916,-.2005,1.8603;-4.103,-.0878,-2.4161;4.256,-2.6156,.5395;4.4701,-2.431,-1.2187;6.8651,-1.7805,-.8538;6.6543,-1.973,.8944;6.5352,-3.3871,-.1718; 0.5045598 0.0839298 0.0796703 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= 602 RedAO= T EigKep= 1.15D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 7.89D-07 NBFU= 600 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= 610 604 606 610 610 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.89682663147 -1693.89682663142 0.000000000051 -1693.89682663 2 1.688455978145e+03 -8.314396901288e+03 2.768464796368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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 3.6844 336.52 0.0748 0.000 88 93 0.18019 89 93 0.35916 91 93 0.22750 92 93 0.49723 -1693.76142923 2 Singlet-A 3.9630 312.86 0.0411 0.000 88 93 -0.12228 89 93 -0.24864 91 93 -0.43881 92 93 0.45311 3 Singlet-A 4.3392 285.73 0.0153 0.000 86 93 0.14838 87 93 0.55786 88 93 0.14402 89 93 0.23793 91 93 -0.23765 4 Singlet-A 4.5138 274.68 0.0514 0.000 87 93 0.14187 89 93 -0.10482 91 93 0.16770 92 94 0.64216 5 Singlet-A 4.5915 270.03 0.0980 0.000 87 93 0.32284 88 93 -0.13777 89 93 -0.29534 90 93 -0.12219 91 93 0.36375 92 93 0.15542 92 94 -0.27345 92 95 0.10397 92 96 0.11796 6 Singlet-A 4.6810 264.87 0.0373 0.000 91 93 -0.10400 92 95 0.67709 7 Singlet-A 4.8404 256.14 0.0035 0.000 88 93 -0.10770 89 93 -0.14360 90 93 0.64666 8 Singlet-A 4.9901 248.46 0.0042 0.000 91 94 0.68869 9 Singlet-A 5.0508 245.47 0.0006 0.000 88 94 0.13536 88 95 0.19775 89 94 -0.13741 89 95 -0.13397 90 93 -0.16862 90 94 0.40414 90 95 -0.22079 91 95 0.38005 10 Singlet-A 5.1818 239.27 0.0039 0.000 88 95 -0.17584 90 94 -0.24246 90 95 0.20091 91 95 0.54542 92 96 0.18243 PT27151.300S 2023-03-19T17:48:57.000 -101.58393 -24.73241 -24.73206 -24.72724 -19.20528 -19.18228 -19.15739 -19.15567 -14.55338 -10.45133 -10.28729 -10.28281 -10.28043 -10.27782 -10.25217 -10.24311 -10.23851 -10.23125 -10.22702 -10.22408 -10.21680 -10.20466 -10.20332 -10.18090 -9.49858 -7.26342 -7.25332 -7.25282 -1.33714 -1.25132 -1.24585 -1.23499 -1.12826 -1.10396 -1.05999 -0.93485 -0.90256 -0.88536 -0.83698 -0.81174 -0.80487 -0.78390 -0.77121 -0.74218 -0.70754 -0.67911 -0.67091 -0.66345 -0.62979 -0.61965 -0.61516 -0.61487 -0.59536 -0.59229 -0.56302 -0.55180 -0.53869 -0.53523 -0.52726 -0.51132 -0.50699 -0.50069 -0.49530 -0.49143 -0.48957 -0.47773 -0.47600 -0.46543 -0.45763 -0.45336 -0.44566 -0.44321 -0.43364 -0.42951 -0.42340 -0.41845 -0.41223 -0.40875 -0.40222 -0.39198 -0.37650 -0.37202 -0.36722 -0.34690 -0.34356 -0.31528 -0.31304 -0.30372 -0.30028 -0.28708 -0.27417 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2.78347 2.79195 2.79624 2.81211 2.82564 2.82923 2.83387 2.84273 2.86612 2.86921 2.88269 2.89399 2.90565 2.91012 2.91523 2.92131 2.96101 2.98523 3.03256 3.04119 3.04987 3.06106 3.07051 3.07866 3.09768 3.10960 3.13662 3.14552 3.15857 3.18159 3.23212 3.24767 3.27550 3.29535 3.30906 3.31213 3.32911 3.37292 3.38364 3.39340 3.42371 3.43932 3.50461 3.51994 3.53931 3.58695 3.59641 3.63048 3.64074 3.66384 3.70088 3.73357 3.74013 3.74929 3.75352 3.76498 3.76560 3.77703 3.77983 3.79842 3.80372 3.81903 3.86457 3.87953 3.90656 3.91359 3.94067 4.04067 4.06001 4.08607 4.09420 4.10606 4.14828 4.15948 4.16709 4.18494 4.19657 4.22588 4.29679 4.52064 4.67626 4.71226 4.80340 4.83489 4.89628 4.92217 5.02065 5.04943 5.06144 5.10189 5.12682 5.18296 5.40056 5.42762 5.68299 5.82001 5.89144 6.25095 6.31420 6.32311 6.35435 6.37296 6.37492 6.39491 6.45152 6.71999 6.73286 9.80183 23.45175 23.57425 23.58074 23.83657 23.87757 23.88795 23.90048 23.91351 23.96181 23.99725 24.01314 24.04625 24.07075 24.13432 24.15743 25.90830 26.28418 26.73949 35.40465 49.89314 49.95338 49.97424 49.99193 66.74088 66.75126 66.80116 215.80146 1-A. Mulliken charges: 1 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.308742 -0.061210 -0.105134 -0.109713 0.010343 -0.052211 0.006591 0.044219 -0.355230 0.007407 -0.433484 -1.240639 0.002783 0.003398 -0.860729 -0.311968 0.316772 1.075003 -0.080809 -0.057283 0.018077 -0.027790 0.788919 -0.593072 0.138003 0.161787 0.162898 0.145251 0.165725 0.153900 0.157889 0.160707 0.159323 0.153851 0.147685 -0.00000 -1.5548 -4.6901 -1.7903 5.2554 -173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747 -19.6888 5.6721 14.0166 -25.2111 1.1382 -1.2747 -35.4700 -23.7711 -2.0216 -27.3504 -155.9250 -2.4384 -36.0780 -1.0274 -8.6063 -7.0573 -14143.4185 -1795.7409 -876.7335 -707.0282 19.2053 -219.1330 -35.3646 36.8282 0.4262 -2576.8731 -2250.4654 -460.4686 -9.6619 -51.9377 -20.6900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 APULGAR 2023-03-19T00:00:00.000 0 Electronic spectrum oxyfluorfen CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.8968266 RMSD=3.657e-10 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -1.1932143168 2.139202495 -0.5920327978 0 -5.0302397945 -1.999272472 -1.8524210606 0 -5.9932502093 -1.8592096975 0.0902967885 0 -5.9012364273 -0.1145594179 -1.2109247431 0 -0.2064490367 0.1890123774 1.4852347814 0 4.4520125816 1.088231285 1.2257729318 0 4.6752140991 -0.5003945106 -2.3624578023 0 5.7122719871 -0.5860437533 -0.4566432623 0 4.7047400515 -0.4445505425 -1.1347482687 0 0.9672056842 0.0311933991 0.7797851402 0 3.3396559582 0.5047367415 0.7564351759 0 -1.4028065029 -0.1443283368 0.8942248214 0 2.0848388421 0.6265638891 1.3583092076 0 3.4247282912 -0.2336458484 -0.4471867153 0 -3.8879553403 -0.8013433759 -0.1606398845 0 1.0500346616 -0.683661863 -0.4127776938 0 2.2920443775 -0.7947510841 -1.0218769564 0 -1.9975893824 0.6827068039 -0.0665583097 0 -2.0632303253 -1.2904811255 1.3265110405 0 -3.2388394273 0.3507815925 -0.5979419834 0 -3.3062093391 -1.6239656993 0.802834812 0 4.3992768857 1.8683253976 2.4321800361 0 -5.2052458093 -1.1883275232 -0.7785373438 0 5.8038030502 2.3733035757 2.6919492492 0 1.9457816174 1.1919459858 2.2674169134 0 0.1756697555 -1.1397634098 -0.8553204337 0 2.402305951 -1.3302241354 -1.9553433954 0 -1.5840101206 -1.9055574605 2.0776968211 0 -3.6961217314 0.9964150815 -1.3354813063 0 -3.8220646704 -2.5124007662 1.1428173873 0 3.6951956624 2.6982549298 2.2996347545 0 4.0455660944 1.2372256694 3.2555984177 0 6.4951403494 1.5365485662 2.8061113125 0 6.147127596 2.9948420853 1.8628156725 0 5.8193751582 2.9707097474 3.6071508751 Gaussian 16 19-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1932,2.1392,-.592;-5.0302,-1.9993,-1.8524;-5.9932,-1.8592,.0903;-5.9012,-.1146,-1.2109;-.2064,.189,1.4852;4.452,1.0882,1.2258;4.6752,-.5004,-2.3625;5.7123,-.586,-.4566;4.7047,-.4446,-1.1347;.9672,.0312,.7798;3.3397,.5047,.7564;-1.4028,-.1443,.8942;2.0848,.6266,1.3583;3.4247,-.2336,-.4472;-3.888,-.8013,-.1606;1.05,-.6837,-.4128;2.292,-.7948,-1.0219;-1.9976,.6827,-.0666;-2.0632,-1.2905,1.3265;-3.2388,.3508,-.5979;-3.3062,-1.624,.8028;4.3993,1.8683,2.4322;-5.2052,-1.1883,-.7785;5.8038,2.3733,2.6919;1.9458,1.1919,2.2674;.1757,-1.1398,-.8553;2.4023,-1.3302,-1.9553;-1.584,-1.9056,2.0777;-3.6961,.9964,-1.3355;-3.8221,-2.5124,1.1428;3.6952,2.6983,2.2996;4.0456,1.2372,3.2556;6.4951,1.5365,2.8061;6.1471,2.9948,1.8628;5.8194,2.9707,3.6072; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxyfluorfen CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1187 A 1043 A 1043 1530 1187 92 92 2163.6155547947 35 35 35 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 -0.0362546509 0.000000 5.782587 0.000000 6.284363 2.172823 0.000000 5.256229 2.173084 2.178405 0.000000 3.015292 6.260790 6.295088 6.308093 0.000000 6.023084 10.436526 10.912389 10.703923 4.751545 0.000000 6.673854 9.833748 11.030798 10.645948 6.253851 3.930515 0.000000 7.425028 10.924604 11.787253 11.647524 6.277170 2.687373 2.171394 0.000000 6.461903 9.884435 10.860432 10.611382 5.602276 2.825836 1.229334 1.222689 0.000000 3.315570 6.857161 7.245479 7.152599 1.378416 3.668803 4.889336 4.942205 4.226220 0.000000 5.003674 9.117639 9.650654 9.468269 3.633964 1.340925 3.538573 2.879352 2.518169 2.419361 0.000000 2.732655 4.913568 4.965812 4.966731 1.375384 5.992331 6.904716 7.255639 6.442747 2.379257 4.788656 0.000000 4.103357 8.235785 8.546487 8.421854 2.336142 2.415412 4.671636 4.233526 3.771804 1.392214 1.397018 3.601849 0.000000 5.193918 8.750920 9.572339 9.357943 4.135014 2.366742 2.302853 2.314547 1.468214 2.759532 1.414621 5.011233 2.407297 0.000000 4.011800 2.366848 2.369455 2.372356 4.152493 8.663007 8.846832 9.607202 8.655091 5.014988 7.401705 2.778556 6.326168 7.340281 0.000000 3.610105 6.385385 7.158412 7.020049 2.437778 4.171080 4.120287 4.663465 3.733000 1.392869 2.832263 2.831177 2.433980 2.417203 4.945823 0.000000 4.576011 7.467029 8.427106 8.223640 3.673672 3.641842 2.750146 3.472896 2.440590 2.383982 2.438965 4.212650 2.779992 1.388553 6.239725 1.387779 0.000000 1.744856 4.424849 4.738275 4.145319 2.420739 6.590291 7.155221 7.823289 6.879895 3.151313 5.403256 1.400306 4.324306 5.512360 2.405149 3.357803 4.636429 0.000000 4.024981 4.405807 4.158934 4.748859 2.379439 6.936628 7.722652 8.008390 7.251125 3.351011 5.721798 1.391653 4.569743 5.863497 2.404266 3.617426 4.972835 2.416283 0.000000 2.717180 3.210232 3.597848 2.771398 3.682552 7.938449 8.152930 9.001111 8.001323 4.437464 6.718232 2.417170 5.678426 6.690846 1.392830 4.415745 5.664154 1.390412 2.789143 0.000000 4.535619 3.188028 2.789846 3.614927 3.655280 8.229514 8.659365 9.164964 8.325897 4.582811 6.978614 2.412596 5.868291 6.985776 1.394066 4.619388 5.946227 2.790890 1.389405 2.422053 0.000000 6.363584 11.055854 11.286432 11.104261 4.992946 1.437618 5.354954 4.011631 4.262122 4.229016 2.406302 6.330897 2.837568 3.695779 9.084496 5.081717 4.843853 6.969167 7.277676 8.356159 8.615415 0.000000 5.215711 1.357013 1.351261 1.350681 5.657711 10.122382 10.030231 10.938855 9.944240 6.481879 8.845222 4.283295 7.810588 8.688939 1.505592 6.286255 7.511556 3.781103 3.783375 2.503642 2.509354 10.578218 0.000000 7.732890 12.535837 12.800517 12.586891 6.507720 2.372429 5.922743 4.322008 4.877690 5.703904 3.648257 7.842545 4.319767 4.723384 10.589893 6.448463 6.013445 8.445662 8.785098 9.832770 10.126166 1.514984 12.080093 0.000000 4.350522 8.707572 8.779387 8.682253 2.499956 2.716058 5.634675 4.976766 4.675971 2.125560 2.167535 3.858021 1.079570 3.404213 6.625794 3.391712 3.858279 4.610525 4.808318 5.983154 6.136593 2.550348 8.129006 4.057113 0.000000 3.562974 5.369773 6.282306 6.173029 2.718429 5.251859 4.788126 5.578487 4.590629 2.161305 3.913176 2.558004 3.415406 3.397647 4.136443 1.080919 2.150771 2.943909 3.129821 3.734547 3.886826 6.139635 5.381682 7.523340 4.280380 0.000000 5.179122 7.463307 8.657357 8.425011 4.577255 4.491072 2.453665 3.708879 2.599807 3.375485 3.405796 4.899517 3.861360 2.126586 6.562626 2.150858 1.081780 5.194081 5.541946 6.040765 6.346730 5.785238 7.699341 6.847162 4.939784 2.490830 0.000000 4.862125 5.227916 4.836663 5.714993 2.576026 6.791326 7.801753 7.835798 7.211291 3.456050 5.638948 2.129641 4.515486 5.853015 3.396705 3.825400 5.085769 3.386442 1.082705 3.871507 2.161143 7.082907 4.667530 8.559541 4.699995 3.505068 5.699749 0.000000 2.850127 3.319826 3.932459 2.472309 4.559183 8.541695 8.565885 9.580940 8.525911 5.210818 7.356632 3.395906 6.388490 7.280702 2.156151 5.118598 6.258175 2.143266 3.870715 1.081626 3.404530 8.971676 2.713069 10.409831 6.697028 4.447986 6.556546 4.953004 0.000000 5.617648 3.270236 2.499701 3.951291 4.526318 9.023956 9.409510 9.857621 9.064751 5.434959 7.780916 3.394462 6.692611 7.761240 2.151990 5.431530 6.709587 3.872985 2.149495 3.401207 1.082133 9.404450 2.712557 10.905377 6.946579 4.675315 7.052583 2.500229 4.297629 0.000000 5.707086 10.744280 10.932412 10.598465 4.709817 2.078010 5.738197 4.738384 4.763548 4.106713 2.705438 6.003756 2.787696 4.026689 8.706568 5.078525 5.020196 6.486070 7.072231 7.873209 8.363114 1.096395 10.188156 2.169269 2.308778 6.088611 6.000421 7.008164 8.410820 9.219456 0.000000 6.562214 10.905826 10.972004 10.987085 4.723618 2.075473 5.914249 4.459031 4.747423 4.130432 2.698271 6.096683 2.795902 4.032310 8.875089 5.110773 5.049808 6.918377 6.886804 8.288433 8.261420 1.096091 10.379551 2.167895 2.321131 6.125833 6.037054 6.554134 9.003873 8.967896 1.780795 0.000000 8.427418 12.924331 13.223718 13.135178 6.962174 2.621608 5.845971 3.970371 4.760322 6.077018 3.901652 8.298085 4.730218 4.810922 11.048802 6.703712 6.144466 9.005983 9.133839 10.379980 10.491350 2.154656 12.536893 1.091393 4.594084 7.778460 6.902255 8.812001 11.013916 11.207375 3.073397 2.508395 0.000000 7.787106 12.793659 13.194408 12.817150 6.955802 2.629525 5.677688 4.288558 4.784903 6.065291 3.912365 8.233715 4.729213 4.813596 10.918255 6.685063 6.127327 8.683598 9.276939 10.056976 10.574617 2.155968 12.383539 1.091625 4.589711 7.755097 6.878098 9.155904 10.540985 11.411964 2.508136 3.073373 1.771310 0.000000 8.215897 13.123330 13.237617 13.042449 6.967849 3.329319 6.999564 5.401517 5.949119 6.338636 4.511830 8.320056 4.949654 5.695602 11.075057 7.229168 6.931714 8.935101 9.246325 10.324635 10.594882 2.147670 12.572753 1.093037 4.468066 8.286196 7.817655 8.995962 10.902850 11.361989 2.509177 2.504986 1.776272 1.775024 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9641,-.9721,2.1581;-5.5545,1.7173,-.1076;-6.245,-.0726,-1.1276;-6.0198,-.069,1.0391;-.0755,-1.2517,-.7096;4.6039,-.6757,-.1193;4.1362,3.1151,.8082;5.3623,1.8761,-.4866;4.3192,2.1272,.0998;.9643,-.3783,-.4728;3.3628,-.1794,-.2263;-1.3718,-.8245,-.5399;2.2254,-.9661,-.4234;3.1819,1.2158,-.078;-4.0383,-.0932,-.2651;.7864,.9938,-.3125;1.9122,1.7774,-.1017;-1.9307,-.6777,.7356;-2.157,-.6128,-1.6692;-3.2637,-.3067,.8727;-3.4911,-.2472,-1.5379;4.8237,-2.0914,-.2384;-5.465,.3633,-.114;6.3131,-2.3206,-.0825;2.2901,-2.039,-.525;-.1974,1.44,-.3496;1.8215,2.846,.04;-1.701,-.7435,-2.6424;-3.6916,-.2005,1.8603;-4.103,-.0878,-2.4161;4.256,-2.6156,.5395;4.4701,-2.431,-1.2187;6.8651,-1.7805,-.8538;6.6543,-1.973,.8944;6.5352,-3.3871,-.1718; 0.5045598 0.0839298 0.0796703 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= 1043 RedAO= T EigKep= 1.30D-06 NBF= 1043 NBsUse= 1037 1.00D-06 EigRej= 9.30D-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= 1130 1130 1130 1130 1130 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.90006530973 -1693.94422003018 -0.044154720446 -1693.98808924358 -0.043869213400 -1693.98913449117 -0.001045247588 -1693.98924746697 -0.000112975805 -1693.98925489820 -0.000007431231 -1693.98925824584 -0.000003347641 -1693.98925877416 -0.000000528321 -1693.98925881029 -0.000000036121 -1693.98925881397 -0.000000003689 -1693.98925881419 -0.000000000212 -1693.98925881419 -0.000000000006 -1693.98925881449 -0.000000000301 -1693.98925881 13 1.687984139670e+03 -8.314646693434e+03 2.769093994806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772026171 LenY= 3770616015 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. PT32787S 2023-03-19T18:23:08.000 -101.58085 -24.72986 -24.72955 -24.72490 -19.20360 -19.18122 -19.15628 -19.15464 -14.55102 -10.44564 -10.28330 -10.27939 -10.27705 -10.27392 -10.24937 -10.23984 -10.23456 -10.22763 -10.22364 -10.22060 -10.21371 -10.20145 -10.20004 -10.17922 -9.49561 -7.25970 -7.25079 -7.25025 -1.33063 -1.24616 -1.24094 -1.22914 -1.12356 -1.09986 -1.05490 -0.93028 -0.89863 -0.88114 -0.83295 -0.80823 -0.80159 -0.78027 -0.76837 -0.73826 -0.70400 -0.67639 -0.66718 -0.65974 -0.62668 -0.61656 -0.61127 -0.61097 -0.59162 -0.58917 -0.56109 -0.54894 -0.53504 -0.53211 -0.52520 -0.50989 -0.50532 -0.49790 -0.49240 -0.48896 -0.48694 -0.47443 -0.47303 -0.46261 -0.45555 -0.45127 -0.44359 -0.44069 -0.43214 -0.42743 -0.42177 -0.41651 -0.41073 -0.40594 -0.39975 -0.38944 -0.37504 -0.37045 -0.36603 -0.34510 -0.34196 -0.31484 -0.31159 -0.30203 -0.29915 -0.28499 -0.27258 -0.25564 -0.08899 -0.06624 -0.06272 -0.03497 -0.01923 -0.01449 -0.01280 -0.00240 0.00892 0.01275 0.01373 0.01819 0.02649 0.02857 0.03417 0.03937 0.04240 0.04726 0.05112 0.05603 0.06253 0.06359 0.06893 0.07060 0.07629 0.07938 0.08354 0.08520 0.08804 0.09234 0.09487 0.10186 0.10339 0.10580 0.10902 0.11175 0.11613 0.11837 0.11899 0.12512 0.12621 0.13086 0.13275 0.13462 0.13893 0.14249 0.14635 0.15133 0.15402 0.15801 0.15985 0.16180 0.16593 0.16875 0.17241 0.17473 0.17612 0.17824 0.17956 0.18342 0.18536 0.18620 0.18906 0.19506 0.19743 0.19911 0.20070 0.20217 0.20383 0.20628 0.20802 0.21328 0.21649 0.22070 0.22208 0.22373 0.22680 0.23113 0.23829 0.23983 0.24228 0.24411 0.24650 0.25002 0.25337 0.25712 0.25879 0.26290 0.26511 0.26657 0.27170 0.27553 0.27882 0.28005 0.28646 0.28768 0.29209 0.29954 0.30154 0.30529 0.30740 0.31190 0.31501 0.31761 0.32055 0.32450 0.32492 0.32710 0.32937 0.33749 0.33833 0.34037 0.34594 0.34768 0.34904 0.35784 0.35981 0.36385 0.36464 0.36820 0.37316 0.37944 0.38061 0.38252 0.38673 0.38970 0.39156 0.39627 0.40153 0.40289 0.40715 0.41159 0.41479 0.41506 0.41983 0.42148 0.42664 0.42992 0.43533 0.43625 0.44298 0.45015 0.45088 0.45507 0.45860 0.46364 0.46380 0.46772 0.47337 0.47784 0.48281 0.48918 0.49187 0.49676 0.50305 0.50407 0.51539 0.51801 0.51913 0.52822 0.53004 0.53587 0.53966 0.54033 0.54262 0.54513 0.54851 0.55493 0.55648 0.55778 0.56549 0.56736 0.57147 0.57206 0.57558 0.57910 0.58481 0.58522 0.59523 0.59848 0.60344 0.60444 0.61686 0.61979 0.62108 0.62399 0.63319 0.63654 0.64010 0.64723 0.65032 0.65271 0.65973 0.66787 0.66983 0.67226 0.67697 0.68143 0.68598 0.69130 0.69394 0.69740 0.70215 0.70335 0.70556 0.71827 0.72373 0.72629 0.73170 0.73561 0.74521 0.74839 0.75449 0.76062 0.76415 0.76830 0.76959 0.77526 0.78572 0.79080 0.79972 0.80545 0.81245 0.81434 0.82591 0.83120 0.83914 0.84351 0.85164 0.85295 0.85727 0.86341 0.86493 0.87182 0.87558 0.88508 0.88586 0.89605 0.90028 0.90746 0.91196 0.91876 0.92491 0.93350 0.94379 0.95107 0.95646 0.96226 0.96879 0.97509 0.98216 0.99633 1.00092 1.01286 1.01554 1.02546 1.03062 1.03892 1.04912 1.05552 1.06088 1.06336 1.06827 1.07321 1.07597 1.08203 1.08475 1.09308 1.09798 1.09865 1.10596 1.10766 1.11274 1.11737 1.11775 1.13368 1.13428 1.13623 1.14081 1.14817 1.15300 1.15869 1.16485 1.16861 1.16897 1.17409 1.18407 1.18755 1.19080 1.19408 1.19770 1.20192 1.20993 1.21562 1.22054 1.22458 1.22598 1.22815 1.23570 1.24130 1.24537 1.24757 1.25279 1.25990 1.26401 1.26751 1.26984 1.27290 1.27782 1.28417 1.28901 1.29175 1.29355 1.29804 1.30237 1.30559 1.31080 1.31602 1.32050 1.32739 1.33438 1.33601 1.34023 1.34160 1.34881 1.34931 1.35574 1.36555 1.36806 1.37591 1.37797 1.38012 1.38500 1.39066 1.39726 1.40090 1.40187 1.40647 1.41661 1.41876 1.42070 1.42761 1.43651 1.44012 1.44663 1.44901 1.44971 1.45909 1.46243 1.46529 1.47572 1.47628 1.48432 1.49321 1.50019 1.50302 1.50544 1.51089 1.51406 1.52983 1.53579 1.54244 1.54620 1.55358 1.56265 1.57012 1.57475 1.58260 1.59244 1.59278 1.59512 1.59944 1.60474 1.62040 1.62447 1.63756 1.64285 1.64473 1.64833 1.65011 1.66046 1.66716 1.67715 1.68446 1.69632 1.69851 1.70557 1.70975 1.71084 1.72394 1.73134 1.74317 1.74765 1.76222 1.76464 1.77351 1.78623 1.79552 1.80878 1.81798 1.83412 1.84440 1.85143 1.86378 1.87595 1.88261 1.89906 1.90564 1.91481 1.92398 1.93565 1.94976 1.95747 1.96024 1.96756 1.98971 1.99489 2.00128 2.01533 2.02149 2.02338 2.03419 2.04720 2.05509 2.06959 2.07364 2.08428 2.09551 2.10188 2.10657 2.11819 2.12325 2.13982 2.15020 2.15264 2.16018 2.16774 2.16783 2.17727 2.19934 2.20518 2.21598 2.23121 2.23202 2.23624 2.24311 2.27333 2.28710 2.30078 2.30677 2.31479 2.31691 2.32692 2.34444 2.35233 2.36202 2.36705 2.37855 2.38884 2.39729 2.40731 2.41302 2.42831 2.43569 2.45115 2.46306 2.48180 2.50624 2.50990 2.52954 2.53397 2.53968 2.58154 2.58741 2.59577 2.59929 2.61561 2.61896 2.62635 2.63022 2.64903 2.65391 2.67464 2.68436 2.68905 2.69863 2.72045 2.73316 2.74004 2.77506 2.78280 2.79083 2.79473 2.80959 2.81619 2.83375 2.84185 2.84246 2.84800 2.85924 2.86585 2.87375 2.87549 2.88697 2.89105 2.89612 2.90258 2.91218 2.91829 2.92067 2.92912 2.93911 2.95257 2.95505 2.95987 2.97339 2.97788 2.98647 2.99454 3.00307 3.01090 3.03310 3.04541 3.05254 3.06058 3.07004 3.08965 3.09396 3.09849 3.10701 3.11186 3.12304 3.13296 3.14137 3.15156 3.16023 3.16659 3.17031 3.17715 3.19104 3.19638 3.19776 3.20595 3.21927 3.23078 3.23462 3.23995 3.24765 3.25739 3.26724 3.27378 3.28998 3.30181 3.30614 3.31422 3.31939 3.33762 3.34127 3.35386 3.36263 3.37333 3.37481 3.38449 3.38952 3.39366 3.40181 3.41323 3.41841 3.42808 3.43667 3.44976 3.45427 3.46492 3.46990 3.47743 3.48032 3.48982 3.50706 3.51616 3.52433 3.53437 3.54559 3.55654 3.56391 3.57751 3.58131 3.59812 3.60394 3.61416 3.62532 3.63042 3.63418 3.64767 3.65912 3.66173 3.67066 3.67925 3.69106 3.69939 3.70045 3.71726 3.72953 3.73647 3.73915 3.78935 3.79696 3.80366 3.80711 3.81900 3.82863 3.85409 3.88925 3.90064 3.90819 3.91727 3.92400 3.92895 3.96021 3.97998 3.99560 4.00302 4.01568 4.04145 4.05659 4.07371 4.07476 4.08684 4.08985 4.10920 4.12361 4.13270 4.13875 4.15089 4.17910 4.20833 4.22786 4.23697 4.24203 4.25132 4.26301 4.26863 4.27735 4.28681 4.29524 4.29609 4.30413 4.31168 4.31432 4.32852 4.33933 4.34453 4.35075 4.36130 4.36646 4.37665 4.39191 4.43163 4.45510 4.46025 4.46418 4.47679 4.47933 4.50185 4.50924 4.52378 4.53716 4.54294 4.55685 4.57352 4.57866 4.58960 4.60284 4.60777 4.62220 4.63295 4.63886 4.65287 4.65553 4.66856 4.67470 4.68758 4.69685 4.70171 4.72078 4.72875 4.74118 4.75104 4.75731 4.78515 4.79288 4.80119 4.82379 4.85217 4.85829 4.88913 4.90322 4.90717 4.92120 4.92967 4.94824 4.96898 4.97832 5.03637 5.05578 5.07185 5.07687 5.08889 5.12005 5.12443 5.15765 5.16875 5.17811 5.19156 5.20260 5.22155 5.23882 5.25902 5.27253 5.27701 5.29238 5.29975 5.33406 5.34702 5.36810 5.40248 5.42073 5.43744 5.46469 5.48427 5.49980 5.51403 5.54372 5.55187 5.56827 5.62250 5.63200 5.64132 5.64544 5.66276 5.67769 5.72164 5.72989 5.74108 5.75752 5.78930 5.84190 5.85566 5.86497 5.87647 5.89946 5.90897 5.92106 5.93737 5.98257 6.02107 6.08397 6.09105 6.25139 6.29333 6.35660 6.39105 6.40089 6.41200 6.46431 6.46668 6.47077 6.51241 6.51487 6.52135 6.54472 6.55830 6.57742 6.58278 6.59010 6.59934 6.61104 6.61432 6.66225 6.66420 6.69342 6.70981 6.72164 6.72422 6.75479 6.77546 6.81618 6.82248 6.82744 6.83642 6.88360 6.88814 6.91400 6.99926 7.04261 7.07514 7.09343 7.11333 7.12092 7.13513 7.14770 7.16548 7.16810 7.17986 7.21059 7.21600 7.23206 7.25082 7.25500 7.26749 7.28324 7.29446 7.31703 7.32982 7.33232 7.34482 7.35470 7.37424 7.38951 7.40991 7.41761 7.42665 7.43261 7.44863 7.46191 7.47456 7.48216 7.49947 7.52047 7.53610 7.55590 7.56051 7.59049 7.59211 7.64901 7.65410 7.66344 7.67802 7.68312 7.70784 7.75313 7.82692 7.83510 7.84770 7.85706 7.89014 7.89112 7.91617 7.92307 7.93354 7.93656 7.96865 7.98035 8.02746 8.06086 8.08478 8.09365 8.11612 8.15586 8.20957 8.22944 8.25689 8.27920 8.30155 8.31418 8.33470 8.38296 8.40574 8.42181 8.48787 8.50460 8.62472 8.71495 8.98038 9.08356 9.10848 9.35019 9.36224 10.08690 10.34952 10.40792 10.74736 11.19014 11.22152 14.32760 14.34120 14.34858 14.35589 14.43170 14.44253 14.49191 14.53091 14.54496 14.60356 14.61244 14.61556 14.68358 14.88888 14.98015 15.02101 15.05171 15.10290 15.13059 15.42514 19.27635 19.28576 19.30013 19.33419 19.33715 19.34286 19.35767 19.36059 19.38867 19.43907 19.44412 19.45361 19.61372 19.84055 19.85334 23.96303 24.15235 24.25648 24.40719 24.48773 24.89590 24.92598 24.96844 24.99276 25.32020 25.32903 25.38439 25.41612 25.75824 25.77130 26.23265 27.11721 28.41605 36.15623 50.27137 50.28624 50.33665 50.51834 66.95156 67.02182 67.03944 216.10464 1-A. Mulliken charges: 1 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.514235 -0.440360 -0.491260 -0.499873 -0.721475 -0.636197 -0.403233 -0.371720 -0.053206 0.982196 0.645587 -0.435665 -0.742830 0.417155 0.046186 -0.597278 0.145049 1.344117 -0.246190 -0.286792 0.024675 0.085810 1.514568 -0.508682 0.148338 0.172331 0.165197 0.154680 0.159566 0.148685 0.171333 0.168950 0.154371 0.150856 0.149346 -0.00000 -1.5118 -4.6052 -1.7376 5.1490 -171.1507 -147.4840 -139.5281 -24.4732 1.1013 -1.1171 -18.4298 5.2369 13.1929 -24.4732 1.1013 -1.1171 -36.5384 -21.6010 -1.5311 -28.3151 -151.0076 -2.4702 -35.9725 -0.6231 -7.8289 -6.5982 -13984.1741 -1785.4572 -876.9717 -683.1627 16.3236 -209.2287 -32.4844 35.1629 0.7439 -2559.1577 -2238.2551 -457.9346 -9.0391 -48.4773 -18.3249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 APULGAR 2023-03-19T00:00:00.000 0 Single Point oxyfluorfen CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.9892588 RMSD=5.227e-09 Dipole=-0.8936229,0.4342811,1.7654046 Quadrupole=-19.9530941,11.645932,8.3071621,7.2956981,11.2682554,0.6340404 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -1.1932143168 2.139202495 -0.5920327978 0 -5.0302397945 -1.999272472 -1.8524210606 0 -5.9932502093 -1.8592096975 0.0902967885 0 -5.9012364273 -0.1145594179 -1.2109247431 0 -0.2064490367 0.1890123774 1.4852347814 0 4.4520125816 1.088231285 1.2257729318 0 4.6752140991 -0.5003945106 -2.3624578023 0 5.7122719871 -0.5860437533 -0.4566432623 0 4.7047400515 -0.4445505425 -1.1347482687 0 0.9672056842 0.0311933991 0.7797851402 0 3.3396559582 0.5047367415 0.7564351759 0 -1.4028065029 -0.1443283368 0.8942248214 0 2.0848388421 0.6265638891 1.3583092076 0 3.4247282912 -0.2336458484 -0.4471867153 0 -3.8879553403 -0.8013433759 -0.1606398845 0 1.0500346616 -0.683661863 -0.4127776938 0 2.2920443775 -0.7947510841 -1.0218769564 0 -1.9975893824 0.6827068039 -0.0665583097 0 -2.0632303253 -1.2904811255 1.3265110405 0 -3.2388394273 0.3507815925 -0.5979419834 0 -3.3062093391 -1.6239656993 0.802834812 0 4.3992768857 1.8683253976 2.4321800361 0 -5.2052458093 -1.1883275232 -0.7785373438 0 5.8038030502 2.3733035757 2.6919492492 0 1.9457816174 1.1919459858 2.2674169134 0 0.1756697555 -1.1397634098 -0.8553204337 0 2.402305951 -1.3302241354 -1.9553433954 0 -1.5840101206 -1.9055574605 2.0776968211 0 -3.6961217314 0.9964150815 -1.3354813063 0 -3.8220646704 -2.5124007662 1.1428173873 0 3.6951956624 2.6982549298 2.2996347545 0 4.0455660944 1.2372256694 3.2555984177 0 6.4951403494 1.5365485662 2.8061113125 0 6.147127596 2.9948420853 1.8628156725 0 5.8193751582 2.9707097474 3.6071508751