Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF8 gas EM64L-G16RevC.01 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1794,.7837,2.9097;5.454,-.6568,.4031;-.3118,1.3725,-1.2739;-.3758,-1.8245,-1.5134;.1137,-3.0198,-1.1748;.3136,-2.6883,-3.3827;.0042,.3094,-.3929;-.5797,1.5658,.0967;-.8801,-.9117,-.5201;1.459,.0505,-.1891;-2.0038,1.6757,.5049;1.8824,-.8243,.8071;2.4104,.6773,-.9843;-2.3826,1.3587,1.8043;-2.9828,2.1099,-.3807;3.2291,-1.0658,1.0147;3.7631,.4433,-.7896;-.243,-1.6388,-2.8346;-3.6964,1.4716,2.2255;-4.3021,2.229,.0265;4.1518,-.426,.2091;-4.6575,1.9117,1.3288;.5132,-3.5026,-2.3262;.1021,2.2485,.6043;-1.9,-.6179,-.7702;-.9216,-1.4565,.4214;1.1621,-1.3284,1.4378;2.0984,1.3545,-1.7672;-2.702,2.355,-1.3964;3.5593,-1.7458,1.788;4.5054,.9262,-1.4105;-.5618,-.7403,-3.3403;-3.9631,1.2133,3.2409;-5.0526,2.5705,-.6733;-5.6857,2.0019,1.652;.9638,-4.4791,-2.407; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511804/Gau-40455.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511804/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF8/opt-b #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 epoxiconazole_RS CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.732 1.3366 1.4164 1.4098 1.3353 1.4402 1.3407 1.3109 1.3083 1.3488 1.4694 1.513 1.4917 1.4856 1.0902 1.0905 1.0886 1.3918 1.3893 1.3901 1.3896 1.3838 1.0821 1.3865 1.0812 1.3844 1.3859 1.0819 1.3819 1.0814 1.3799 1.0815 1.0793 1.3862 1.0811 1.3866 1.0814 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 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 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.3884 109.7274 128.794 102.6285 102.6508 115.0248 115.647 119.0682 119.3709 116.1949 117.3508 114.8161 122.3933 116.2347 115.1666 111.3992 109.8855 107.0192 110.3952 110.6963 107.3088 120.2371 120.7557 119.0071 120.0761 121.5561 118.3618 120.8735 120.499 118.6273 120.7683 119.9604 119.2711 118.8842 119.4826 121.6251 120.6783 119.0926 120.2292 118.7819 120.9434 120.2739 118.8632 120.9033 120.2324 110.1164 123.2196 126.6641 119.1502 120.0259 120.8231 120.0176 119.8408 120.1416 119.0715 119.2234 121.7051 120.1661 119.4897 120.3439 114.8747 121.7734 123.3518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -177.243 -0.4077 111.9308 -125.4008 -9.1951 -64.2463 58.4221 174.6278 0.5103 -179.5491 177.0438 -3.0156 0.1874 -179.7003 -0.3632 179.6988 0.1064 179.9921 1.5336 152.4749 -151.6395 -0.6983 87.9948 -34.3804 -153.0516 154.3497 31.9745 -86.6968 -51.6459 -174.0212 67.3076 169.9644 -9.8944 103.2753 -76.5835 -50.6464 129.4949 155.4208 -25.4779 86.5642 -94.3344 -64.661 114.4404 -179.4722 0.375 0.389 -179.7638 179.5906 -0.5623 -0.2698 179.5773 -2.1715 178.8703 178.6987 -0.2595 -178.8095 1.1899 0.3068 -179.6939 -0.2909 -179.96 179.8591 0.1901 0.0572 179.6918 -179.791 -0.1563 -178.9503 0.7411 0.0018 179.6932 -0.0991 179.8437 179.9015 -0.1556 -179.8856 0.0719 -0.2142 179.7433 -179.9988 0.0438 0.3641 -179.5934 0.2133 179.9993 -179.4755 0.3105 -0.166 -179.9502 179.8913 0.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2011.7282647236 36 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= 592 RedAO= T EigKep= 1.20D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.22D-07 NBFU= 589 Berny optimization. local minimum Step number 26 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00092 0.00215 0.00338 0.01652 0.01712 0.01721 0.02153 0.02217 0.02224 0.02248 0.02255 0.02267 0.02269 0.02273 0.02277 0.02279 0.02283 0.02305 0.02310 0.02314 0.02334 0.02370 0.02418 0.02595 0.02612 0.02853 0.03949 0.04311 0.04765 0.04999 0.06343 0.09330 0.12366 0.13229 0.14591 0.15679 0.15828 0.15910 0.15990 0.15998 0.16002 0.16003 0.16004 0.16060 0.16140 0.17124 0.18473 0.21148 0.21871 0.21946 0.22077 0.22636 0.22767 0.23214 0.23540 0.24079 0.24237 0.24911 0.25030 0.25169 0.25870 0.27031 0.29262 0.30700 0.31731 0.33525 0.33870 0.34718 0.34808 0.34861 0.35242 0.35760 0.35785 0.35804 0.35814 0.35824 0.35834 0.35855 0.35916 0.36148 0.36371 0.37185 0.39994 0.43388 0.43550 0.43639 0.44214 0.46508 0.47353 0.47845 0.47980 0.48187 0.48384 0.48534 0.48668 0.51320 0.53667 0.55499 0.56763 0.60395 0.70669 -2.52928088e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.33343 2.56089 2.72783 2.70640 2.56624 2.75009 2.55515 2.50006 2.49629 2.57403 2.79834 2.87106 2.83114 2.81866 2.05726 2.05990 2.05840 2.64183 2.63615 2.64055 2.64004 2.62839 2.04861 2.63328 2.04576 2.62739 2.63113 2.04710 2.62135 2.04559 2.61727 2.04577 2.03891 2.63314 2.04552 2.63397 2.04755 2.04776 2.03921 2.11904 1.91259 2.24859 1.78811 1.79360 1.98543 2.01978 2.08671 2.09440 2.02242 2.04986 1.99164 2.15322 2.01571 2.00935 1.93156 1.91199 1.86290 1.92474 1.93189 1.89952 2.09309 2.10281 2.08706 2.10601 2.11419 2.06296 2.10443 2.09551 2.08323 2.10318 2.08257 2.09744 2.08074 2.07749 2.12483 2.10834 2.06394 2.11090 2.06680 2.12632 2.09006 2.06802 2.12492 2.09024 1.92377 2.14057 2.21879 2.07920 2.09055 2.11342 2.09386 2.09208 2.09725 2.07162 2.07469 2.13688 2.09717 2.08492 2.10110 2.00664 2.12351 2.15302 -3.07524 -0.00941 1.93755 -2.21970 -0.16583 -1.11237 1.01357 3.06744 0.01056 -3.12058 3.06912 -0.06202 0.00556 -3.13322 -0.00659 3.12396 0.00049 3.13921 0.05638 2.69744 -2.65007 -0.00900 1.36646 -0.75197 -2.85497 2.52113 0.40270 -1.70030 -1.03827 3.12649 1.02349 2.78303 -0.38121 1.61182 -1.55242 -1.11001 2.00893 2.80801 -0.34154 1.58954 -1.56000 -1.05317 2.08048 3.12102 -0.02659 0.00187 3.13745 -3.11721 0.02596 0.00181 -3.13821 -0.02969 3.12881 3.11962 -0.00506 -3.12875 0.01624 0.00509 -3.13312 -0.00446 3.13870 -3.14007 0.00308 -0.00276 3.13524 3.13724 -0.00794 -3.12328 0.01183 0.00144 3.13655 -0.00155 3.13924 3.13656 -0.00584 -3.13898 0.00352 0.00109 -3.13960 -3.14062 0.00007 0.00449 -3.13801 0.00225 3.14065 -3.13277 0.00563 -0.00220 -3.14057 3.14020 0.00183 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 3.33345 2.56089 2.72782 2.70643 2.56625 2.75008 2.55515 2.50006 2.49630 2.57403 2.79833 2.87109 2.83114 2.81866 2.05726 2.05990 2.05841 2.64184 2.63615 2.64056 2.64005 2.62840 2.04861 2.63329 2.04576 2.62740 2.63113 2.04710 2.62136 2.04559 2.61728 2.04577 2.03891 2.63314 2.04552 2.63398 2.04756 2.04777 2.03921 2.11904 1.91258 2.24860 1.78812 1.79359 1.98547 2.01980 2.08667 2.09441 2.02241 2.04987 1.99161 2.15320 2.01571 2.00937 1.93161 1.91200 1.86292 1.92471 1.93186 1.89949 2.09310 2.10280 2.08706 2.10603 2.11418 2.06295 2.10443 2.09549 2.08325 2.10318 2.08258 2.09742 2.08075 2.07748 2.12483 2.10835 2.06394 2.11089 2.06680 2.12631 2.09007 2.06802 2.12492 2.09025 1.92378 2.14059 2.21876 2.07920 2.09055 2.11342 2.09386 2.09208 2.09725 2.07162 2.07469 2.13687 2.09717 2.08493 2.10109 2.00665 2.12351 2.15302 -3.07518 -0.00942 1.93742 -2.21981 -0.16595 -1.11242 1.01353 3.06740 0.01056 -3.12062 3.06906 -0.06212 0.00556 -3.13321 -0.00660 3.12400 0.00049 3.13921 0.05630 2.69739 -2.65002 -0.00893 1.36676 -0.75170 -2.85464 2.52146 0.40300 -1.69993 -1.03804 3.12669 1.02375 2.78268 -0.38163 1.61144 -1.55287 -1.11028 2.00860 2.80783 -0.34170 1.58938 -1.56015 -1.05334 2.08031 3.12097 -0.02659 0.00188 3.13751 -3.11716 0.02601 0.00180 -3.13822 -0.02966 3.12882 3.11965 -0.00506 -3.12876 0.01623 0.00508 -3.13311 -0.00445 3.13871 -3.14012 0.00304 -0.00275 3.13526 3.13725 -0.00793 -3.12330 0.01181 0.00145 3.13656 -0.00155 3.13924 3.13655 -0.00585 -3.13899 0.00351 0.00108 -3.13962 -3.14062 0.00007 0.00448 -3.13801 0.00224 3.14064 -3.13278 0.00562 -0.00220 -3.14056 3.14020 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001390 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.725350e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.764 1.3552 1.4435 1.4322 1.358 1.4553 1.3521 1.323 1.321 1.3621 1.4808 1.5193 1.4982 1.4916 1.0887 1.0901 1.0893 1.398 1.395 1.3973 1.397 1.3909 1.0841 1.3935 1.0826 1.3904 1.3923 1.0833 1.3872 1.0825 1.385 1.0826 1.0789 1.3934 1.0824 1.3938 1.0835 1.0836 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 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 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.412 109.5832 128.8349 102.4514 102.7658 113.7565 115.7247 119.5597 120.0005 115.8763 117.4483 114.1123 123.3704 115.4915 115.1273 110.67 109.5489 106.7363 110.2793 110.6893 108.8342 119.9255 120.4821 119.5798 120.6656 121.134 118.1988 120.5751 120.0638 119.3602 120.5032 119.3222 120.1745 119.2176 119.0315 121.7439 120.7992 118.2548 120.9457 118.4187 121.8293 119.7519 118.4886 121.7492 119.7619 110.224 122.6457 127.1272 119.1293 119.7796 121.0901 119.9691 119.8673 120.1635 118.6952 118.8708 122.434 120.159 119.4569 120.3839 114.9723 121.6683 123.3592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -176.1983 -0.5394 111.0132 -127.1797 -9.5014 -63.7338 58.0733 175.7516 0.6049 -178.7962 175.8477 -3.5534 0.3187 -179.5202 -0.3776 178.9899 0.0279 179.8638 3.2301 154.5521 -151.8376 -0.5156 78.2922 -43.0848 -163.5778 144.4499 23.0729 -97.42 -59.4882 179.1348 58.6419 159.4559 -21.8419 92.3507 -88.947 -63.5989 115.1033 160.8868 -19.5686 91.0742 -89.3813 -60.3419 119.2026 178.8213 -1.5234 0.1073 179.7626 -178.6027 1.4873 0.104 -179.806 -1.7011 179.2674 178.7413 -0.2902 -179.264 0.9303 0.2914 -179.5143 -0.2553 179.8341 -179.913 0.1764 -0.1584 179.636 179.7508 -0.4548 -178.9505 0.678 0.0827 179.7112 -0.0889 179.865 179.7115 -0.3346 -179.8501 0.2017 0.0624 -179.8859 -179.9443 0.0039 0.2571 -179.7948 0.1288 179.9458 -179.4947 0.3223 -0.1259 -179.9411 179.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0402331521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 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0.3485699 0.1674861 0.1307016 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 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= 592 RedAO= T EigKep= 1.14D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.74D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 -2.00840898e+00 -4.47058942e-01 1.41886985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009396884 -0.004814821 0.010347710 0.013558210 -0.002435863 0.001968092 -0.000857904 0.008861399 -0.020868133 -0.006817671 0.009774089 0.002551542 0.002347832 -0.010643347 0.015802695 0.004498837 -0.004381808 -0.014339223 0.005239195 -0.009665634 0.006582767 -0.003164460 0.006349471 0.010251067 -0.006604265 0.002010905 0.006028672 -0.000795838 -0.000343028 0.000228719 0.001910769 0.001810525 -0.000843810 -0.003519403 -0.002524399 0.003822609 -0.000761312 0.003521992 -0.004031212 -0.004153359 0.001638755 -0.002809227 0.000193228 0.001742982 -0.005211024 0.001272248 -0.003690355 0.004113060 0.003590762 0.002626216 -0.003628591 -0.005514217 0.013960095 -0.007989166 -0.002556138 -0.000885227 0.004729023 -0.003538026 0.001573404 -0.003597074 -0.007867084 0.001407610 -0.000922836 -0.005063305 0.000352557 0.001724683 0.007850283 -0.015947614 -0.003955645 0.000084156 -0.000626990 -0.000334916 0.000529090 0.001250702 -0.000819107 0.000896724 -0.000467275 0.000491272 -0.000779647 -0.000306377 0.000048787 -0.001754015 0.000544609 -0.000331862 0.001589766 -0.000367686 -0.000874732 0.001471805 -0.000344219 0.000382036 0.001543073 -0.000172130 0.000061012 -0.000105297 0.000575469 0.000793988 0.000231314 -0.000400719 0.001112262 -0.001078269 0.000512786 -0.001013925 -0.001491159 0.000109660 0.000491353 0.000217191 -0.000605734 0.000039135 0.020868133 0.005343033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.42961417904 -1455.43051777216 -0.000903593118 -1455.43051551236 0.000002259802 -1455.43052714075 -0.000011628395 -1455.43052805296 -0.000000912212 -1455.43052816872 -0.000000115760 -1455.43052819141 -0.000000022691 -1455.43052819320 -0.000000001782 -1455.43052819348 -0.000000000279 -1455.43052819338 0.000000000095 -1455.43052819339 -0.000000000014 -1455.43052819340 -0.000000000005 -1455.43052819 12 1.450375574395e+03 -7.398414914784e+03 2.500515048786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT290574.700S Fri Jul 9 21:27:37 2021 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 36 Cl F O N N N C C 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 H H 0.322410 -0.172495 -0.028430 0.097863 -0.048647 -0.132611 0.774663 -0.533554 -1.008066 0.491352 0.227480 -0.318193 -0.130420 -0.014568 -0.306504 -0.075041 -0.034921 -0.047030 -0.244537 -0.239144 -0.312868 -0.149903 -0.065447 0.196494 0.188316 0.191484 0.121697 0.143585 0.139922 0.135710 0.136211 0.147682 0.147489 0.134267 0.135946 0.129810 -0.00000 -101.57548 -24.69520 -19.16871 -14.40831 -14.34309 -14.30910 -10.27060 -10.26998 -10.26339 -10.26264 -10.24314 -10.24200 -10.22189 -10.22020 -10.21020 -10.20711 -10.20661 -10.20418 -10.20289 -10.19966 -10.19635 -10.19510 -10.19384 -9.49021 -7.25468 -7.24512 -7.24471 -1.23393 -1.11379 -1.08772 -0.92040 -0.91578 -0.88464 -0.86243 -0.85435 -0.80131 -0.79467 -0.77479 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3.85804 3.86624 3.89451 3.94681 3.96254 3.97974 3.98309 4.00667 4.02249 4.06258 4.11450 4.13341 4.14911 4.16035 4.18334 4.19253 4.30435 4.46956 4.59683 4.65124 4.80958 4.82043 4.83941 4.87207 5.09699 5.18713 5.44069 5.55392 5.63973 6.33309 6.44042 6.73597 9.81247 23.52256 23.60153 23.79490 23.85471 23.89380 23.90026 23.93436 23.93952 23.94885 23.95798 23.96416 24.04392 24.06210 24.07429 24.09312 24.15845 24.17920 25.92756 26.29862 26.75026 35.47587 35.53806 35.68448 49.96089 66.79507 215.81207 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 36 Cl F O N N N C C 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 H H 0.458461 -0.179376 0.005369 0.122699 -0.100132 -0.133651 0.512432 -1.110287 -0.799607 0.789479 0.885686 -0.618303 -0.154420 -0.345448 -0.080809 -0.056695 -0.001951 -0.053904 -0.368670 -0.213568 -0.352185 -0.141391 -0.074950 0.203529 0.197107 0.188855 0.134816 0.146198 0.145647 0.139328 0.140088 0.156858 0.149892 0.136437 0.138372 0.134095 -0.00000 -2.03788080e+00 -4.46712147e-01 6.22264595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1798 -1.1354 0.1582 5.3051 -134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490 7.1941 -10.5687 3.3747 -6.9019 1.2740 3.2490 -117.1315 -62.4500 7.4203 -36.8766 30.1633 -9.8127 19.1131 -12.8534 -11.9348 -12.7099 -6634.9873 -3293.0122 -956.0920 46.0967 92.4221 -183.9715 -0.7125 43.8848 37.5332 -1773.4134 -1249.6494 -618.1468 25.4681 -93.1817 -33.0274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.4305282 6.406E-9 3.165E-6 6.5112646,-2.7241095,-3.7871551,-2.4172183,-1.7586417,-6.3537199 C01 [X(C17H13Cl1F1N3O1)] -1.568412 1.0422986 0.9000441 0.000002620 -0.000000621 0.000003803 -0.000000141 -0.000001172 -0.000001206 0.000001621 0.000004950 -0.000002899 -0.000009235 0.000007703 0.000002491 -0.000001237 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-0.000001707 -0.000000880 -0.000001973 0.000001157 -0.000000196 0.000001327 -0.000000257 0.000001442 0.000001116 -0.000000150 0.000000361 0.000001154 -0.000001319 0.000000019 -0.000001695 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.186,1.0362,3.0681;5.503,-.7301,.4703;-.2981,1.3148,-1.2473;-.3901,-1.7794,-1.5973;.1978,-2.9909,-1.4219;.1768,-2.4258,-3.6145;.0323,.2622,-.3165;-.5827,1.5296,.1397;-.831,-.9792,-.4646;1.495,.0195,-.1018;-2.0153,1.6499,.5371;1.9306,-.6417,1.0504;2.4273,.4247,-1.0572;-2.4045,1.4627,1.866;-3.0017,1.961,-.4021;3.2832,-.8957,1.2518;3.7853,.1733,-.8715;-.3847,-1.459,-2.9109;-3.7311,1.5843,2.2638;-4.3349,2.0865,-.0207;4.1841,-.4827,.2813;-4.6985,1.8995,1.3118;.5149,-3.3359,-2.6591;.0931,2.2287,.6293;-1.8756,-.6988,-.6007;-.749,-1.6125,.4178;1.2133,-.9566,1.7997;2.0857,.9391,-1.9464;-2.7022,2.0984,-1.434;3.643,-1.4036,2.1374;4.5253,.4736,-1.6023;-.7841,-.529,-3.2848;-3.9979,1.4278,3.3011;-5.0873,2.3304,-.7613;-5.7343,1.9947,1.6158;1.0024,-4.2732,-2.8786; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF8 gas EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.186,1.0362,3.0681;5.503,-.7301,.4703;-.2981,1.3148,-1.2473;-.3901,-1.7794,-1.5973;.1978,-2.9909,-1.4219;.1768,-2.4258,-3.6145;.0323,.2622,-.3165;-.5827,1.5296,.1397;-.831,-.9792,-.4646;1.495,.0195,-.1018;-2.0153,1.6499,.5371;1.9306,-.6417,1.0504;2.4273,.4247,-1.0572;-2.4045,1.4627,1.866;-3.0017,1.961,-.4021;3.2832,-.8957,1.2518;3.7853,.1733,-.8715;-.3847,-1.459,-2.9109;-3.7311,1.5843,2.2638;-4.3349,2.0865,-.0207;4.1841,-.4827,.2813;-4.6985,1.8995,1.3118;.5149,-3.3359,-2.6591;.0931,2.2287,.6293;-1.8756,-.6988,-.6007;-.749,-1.6125,.4178;1.2133,-.9566,1.7997;2.0857,.9391,-1.9464;-2.7022,2.0984,-1.434;3.643,-1.4036,2.1374;4.5253,.4736,-1.6023;-.7841,-.529,-3.2848;-3.9979,1.4278,3.3011;-5.0873,2.3304,-.7613;-5.7343,1.9947,1.6158;1.0024,-4.2732,-2.8786; Optimization epoxiconazole_RS CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.764 1.3552 1.4435 1.4322 1.358 1.4553 1.3521 1.323 1.321 1.3621 1.4808 1.5193 1.4982 1.4916 1.0887 1.0901 1.0893 1.398 1.395 1.3973 1.397 1.3909 1.0841 1.3935 1.0826 1.3904 1.3923 1.0833 1.3872 1.0825 1.385 1.0826 1.0789 1.3934 1.0824 1.3938 1.0835 1.0836 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 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 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.412 109.5832 128.8349 102.4514 102.7658 113.7565 115.7247 119.5597 120.0005 115.8763 117.4483 114.1123 123.3704 115.4915 115.1273 110.67 109.5489 106.7363 110.2793 110.6893 108.8342 119.9255 120.4821 119.5798 120.6656 121.134 118.1988 120.5751 120.0638 119.3602 120.5032 119.3222 120.1745 119.2176 119.0315 121.7439 120.7992 118.2548 120.9457 118.4187 121.8293 119.7519 118.4886 121.7492 119.7619 110.224 122.6457 127.1272 119.1293 119.7796 121.0901 119.9691 119.8673 120.1635 118.6952 118.8708 122.434 120.159 119.4569 120.3839 114.9723 121.6683 123.3592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -176.1983 -0.5394 111.0132 -127.1797 -9.5014 -63.7338 58.0733 175.7516 0.6049 -178.7962 175.8477 -3.5534 0.3187 -179.5202 -0.3776 178.9899 0.0279 179.8638 3.2301 154.5521 -151.8376 -0.5156 78.2922 -43.0848 -163.5778 144.4499 23.0729 -97.42 -59.4882 179.1348 58.6419 159.4559 -21.8419 92.3507 -88.947 -63.5989 115.1033 160.8868 -19.5686 91.0742 -89.3813 -60.3419 119.2026 178.8213 -1.5234 0.1073 179.7626 -178.6027 1.4873 0.104 -179.806 -1.7011 179.2674 178.7413 -0.2902 -179.264 0.9303 0.2914 -179.5143 -0.2553 179.8341 -179.913 0.1764 -0.1584 179.636 179.7508 -0.4548 -178.9505 0.678 0.0827 179.7112 -0.0889 179.865 179.7115 -0.3346 -179.8501 0.2017 0.0624 -179.8859 -179.9443 0.0039 0.2571 -179.7948 0.1288 179.9458 -179.4947 0.3223 -0.1259 -179.9411 179.9204 0.1051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00111 0.00274 0.00312 0.00682 0.01491 0.01508 0.01702 0.01724 0.01754 0.01759 0.01955 0.02063 0.02196 0.02292 0.02335 0.02371 0.02504 0.02518 0.02689 0.02704 0.02789 0.02933 0.02996 0.03080 0.03340 0.03667 0.03830 0.04213 0.04833 0.05812 0.07256 0.08108 0.09202 0.10426 0.10509 0.10773 0.10927 0.11043 0.11549 0.11594 0.11797 0.11992 0.12206 0.12316 0.12527 0.12783 0.13595 0.15616 0.16823 0.17547 0.18578 0.18785 0.19246 0.19306 0.19363 0.19576 0.21162 0.21646 0.21731 0.22125 0.23361 0.23823 0.24984 0.25781 0.27431 0.28197 0.29919 0.30294 0.30561 0.32074 0.33073 0.33902 0.34464 0.34968 0.35370 0.35599 0.35689 0.35824 0.35959 0.36087 0.36112 0.36258 0.36386 0.36758 0.37083 0.37350 0.37551 0.41173 0.41288 0.41681 0.42508 0.43960 0.45927 0.46346 0.46913 0.46962 0.47113 0.50557 0.50866 0.51472 0.60042 Angle between quadratic step and forces= 79.85 degrees. 1 2 0.00042432 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.33343 2.56089 2.72783 2.70640 2.56624 2.75009 2.55515 2.50006 2.49629 2.57403 2.79834 2.87106 2.83114 2.81866 2.05726 2.05990 2.05840 2.64183 2.63615 2.64055 2.64004 2.62839 2.04861 2.63328 2.04576 2.62739 2.63113 2.04710 2.62135 2.04559 2.61727 2.04577 2.03891 2.63314 2.04552 2.63397 2.04755 2.04776 2.03921 2.11904 1.91259 2.24859 1.78811 1.79360 1.98543 2.01978 2.08671 2.09440 2.02242 2.04986 1.99164 2.15322 2.01571 2.00935 1.93156 1.91199 1.86290 1.92474 1.93189 1.89952 2.09309 2.10281 2.08706 2.10601 2.11419 2.06296 2.10443 2.09551 2.08323 2.10318 2.08257 2.09744 2.08074 2.07749 2.12483 2.10834 2.06394 2.11090 2.06680 2.12632 2.09006 2.06802 2.12492 2.09024 1.92377 2.14057 2.21879 2.07920 2.09055 2.11342 2.09386 2.09208 2.09725 2.07162 2.07469 2.13688 2.09717 2.08492 2.10110 2.00664 2.12351 2.15302 -3.07524 -0.00941 1.93755 -2.21970 -0.16583 -1.11237 1.01357 3.06744 0.01056 -3.12058 3.06912 -0.06202 0.00556 -3.13322 -0.00659 3.12396 0.00049 3.13921 0.05638 2.69744 -2.65007 -0.00900 1.36646 -0.75197 -2.85497 2.52113 0.40270 -1.70030 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2724,-2.3618,-1.0532;5.0055,-2.5462,.2153;-.3832,.5601,1.6638;.8616,2.1532,-.7063;1.8051,2.2507,-1.6781;2.185,3.7711,-.0436;.0583,.1061,.3667;-1.1103,-.5047,1.0405;-.1618,1.1192,-.7439;1.3709,-.6158,.3424;-2.5218,-.2326,.6423;1.6862,-1.4537,-.7312;2.2955,-.4378,1.3717;-3.1644,-1.0391,-.3006;-3.2399,.8253,1.2053;2.9109,-2.1113,-.7795;3.5282,-1.0865,1.3352;1.112,3.0635,.2616;-4.484,-.8149,-.677;-4.5621,1.0638,.8397;3.8093,-1.9106,.2582;-5.1835,.243,-.0999;2.5697,3.2355,-1.2354;-.936,-1.4827,1.4859;-1.1465,1.5769,-.6481;-.0896,.6417,-1.7203;.972,-1.6007,-1.5335;2.0457,.2095,2.2027;-2.74,1.456,1.9304;3.175,-2.7667,-1.5995;4.2628,-.9583,2.1199;.5009,3.1558,1.146;-4.9492,-1.4567,-1.4141;-5.1056,1.8872,1.2875;-6.212,.423,-.3901;3.4291,3.5789,-1.7905; 0.3485699 0.1674861 0.1307016 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= 592 RedAO= T EigKep= 1.14D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.74D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43052819339 -1455.43052819347 -0.000000000088 -1455.43052819 2 1.450375574489e+03 -7.398414914954e+03 2.500515048861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.94% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.82D+02 5.39D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 6.17D+01 9.65D-01. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 5.65D-01 7.37D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 3.48D-03 6.19D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 1.07D-05 3.36D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 2.06D-08 1.00D-05. 52 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 2.66D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 3.51D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 702 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.318 -15.184 207.517 3.109 29.683 182.568 395.922 -27.094 325.409 10.820 76.680 330.006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT114048S Fri Jul 9 23:26:34 2021 -101.57548 -24.69520 -19.16871 -14.40831 -14.34309 -14.30910 -10.27060 -10.26998 -10.26339 -10.26264 -10.24314 -10.24200 -10.22189 -10.22020 -10.21020 -10.20711 -10.20661 -10.20418 -10.20289 -10.19966 -10.19635 -10.19510 -10.19383 -9.49021 -7.25468 -7.24512 -7.24471 -1.23393 -1.11379 -1.08772 -0.92040 -0.91578 -0.88464 -0.86243 -0.85435 -0.80131 -0.79467 -0.77479 -0.76411 -0.75211 -0.70278 -0.66796 -0.64415 -0.63746 -0.63522 -0.61971 -0.61493 -0.59081 -0.56478 -0.55591 -0.54677 -0.52717 -0.51613 -0.50809 -0.50277 -0.48559 -0.47781 -0.47686 -0.47217 -0.46550 -0.45661 -0.45264 -0.44686 -0.44125 -0.42728 -0.42325 -0.42007 -0.41176 -0.39968 -0.38831 -0.38423 -0.37973 -0.36594 -0.35952 -0.35108 -0.33794 -0.33484 -0.31573 -0.29867 -0.28669 -0.28438 -0.27908 -0.27460 -0.27217 -0.25769 -0.04957 -0.04689 -0.03570 -0.02627 -0.01477 -0.01221 -0.00733 0.00603 0.01247 0.01608 0.01799 0.02480 0.02516 0.02980 0.03256 0.03679 0.03780 0.04320 0.04896 0.05357 0.05850 0.06115 0.06306 0.06650 0.06734 0.07095 0.07502 0.07920 0.08340 0.08799 0.09358 0.09456 0.09850 0.10061 0.10530 0.10905 0.11466 0.11701 0.12101 0.12321 0.12626 0.12852 0.13241 0.13681 0.13795 0.13984 0.14289 0.14480 0.14914 0.15088 0.15591 0.15845 0.16259 0.16535 0.16738 0.17070 0.17158 0.17674 0.17957 0.18235 0.18500 0.18700 0.18949 0.19260 0.19662 0.19964 0.20035 0.20294 0.20603 0.20750 0.20951 0.21223 0.21388 0.21742 0.21873 0.21953 0.22541 0.22666 0.22916 0.23372 0.23596 0.23736 0.23923 0.24164 0.24716 0.24923 0.25350 0.25644 0.26015 0.26396 0.26650 0.26792 0.27143 0.27400 0.27610 0.28104 0.28480 0.28708 0.29223 0.29424 0.29969 0.30405 0.30644 0.30836 0.31156 0.31530 0.31935 0.32863 0.33214 0.33560 0.33630 0.34232 0.34612 0.34834 0.35562 0.35898 0.36278 0.36564 0.37157 0.37434 0.38077 0.38463 0.39450 0.40185 0.40211 0.40967 0.42112 0.43686 0.44633 0.44777 0.45314 0.46032 0.46600 0.46958 0.48404 0.49200 0.49722 0.49999 0.51237 0.51676 0.53136 0.53549 0.54448 0.54994 0.55490 0.55977 0.56830 0.57464 0.57901 0.58894 0.59245 0.59585 0.59981 0.60284 0.60883 0.61287 0.61571 0.62279 0.62555 0.62975 0.63254 0.64414 0.64908 0.65067 0.65818 0.65982 0.66524 0.67115 0.67342 0.67896 0.68112 0.68753 0.69643 0.70083 0.70824 0.70952 0.71472 0.72101 0.72908 0.73078 0.73200 0.74194 0.74847 0.75332 0.75984 0.76727 0.77627 0.77928 0.78630 0.79600 0.80258 0.81170 0.81904 0.83085 0.83418 0.84078 0.84944 0.85163 0.86201 0.86814 0.87232 0.88034 0.88151 0.88451 0.89384 0.89616 0.89850 0.90437 0.91684 0.92115 0.93030 0.93655 0.94833 0.96017 0.96666 0.97111 0.97216 0.97882 0.98740 0.99660 1.00229 1.00459 1.01570 1.02634 1.02681 1.03622 1.04271 1.04913 1.06570 1.07225 1.07510 1.08577 1.08907 1.09882 1.10673 1.12154 1.13367 1.15174 1.15468 1.16376 1.19045 1.19176 1.19658 1.21487 1.22957 1.24028 1.25637 1.28291 1.28762 1.29712 1.30472 1.31784 1.33083 1.33820 1.36306 1.38025 1.39113 1.40247 1.41243 1.41740 1.42293 1.44565 1.44767 1.45970 1.47334 1.48015 1.48944 1.49992 1.51175 1.51853 1.51959 1.53385 1.54161 1.54687 1.56269 1.56644 1.56946 1.58221 1.59264 1.60636 1.60949 1.61347 1.63496 1.64001 1.65299 1.66123 1.66953 1.67456 1.67583 1.68729 1.70908 1.71544 1.72200 1.72461 1.73306 1.73576 1.74236 1.75332 1.76512 1.77552 1.79058 1.79970 1.80333 1.81260 1.82779 1.84155 1.85307 1.86095 1.86401 1.87743 1.89273 1.89501 1.90214 1.90717 1.91045 1.92080 1.93022 1.93997 1.94292 1.95020 1.96232 1.97404 1.97512 1.99232 2.00626 2.01041 2.01478 2.02826 2.03996 2.05392 2.05776 2.06562 2.08254 2.08812 2.10793 2.11234 2.15084 2.16258 2.19050 2.20580 2.23136 2.26637 2.27365 2.29290 2.29668 2.30538 2.31282 2.31933 2.32940 2.34015 2.34820 2.36207 2.37481 2.38737 2.39807 2.40905 2.41970 2.42918 2.44030 2.44508 2.46788 2.47240 2.53916 2.54291 2.55368 2.57735 2.58750 2.60326 2.60700 2.62211 2.62846 2.64042 2.64816 2.66020 2.66970 2.68066 2.68418 2.70232 2.70752 2.71427 2.71999 2.72145 2.72813 2.74047 2.75595 2.75958 2.76564 2.76790 2.78075 2.78539 2.79046 2.79581 2.81180 2.81682 2.82412 2.82911 2.84049 2.85064 2.86005 2.87769 2.88077 2.90648 2.91604 2.92843 2.94240 2.94365 2.96464 2.96832 2.98337 2.99593 3.01473 3.04812 3.08598 3.10105 3.11392 3.12271 3.12649 3.14752 3.17565 3.17808 3.20161 3.21329 3.22484 3.25512 3.28730 3.31984 3.35286 3.37245 3.40358 3.41016 3.49297 3.51242 3.52553 3.53120 3.55028 3.58341 3.60619 3.66034 3.66751 3.67634 3.68282 3.74208 3.77560 3.78468 3.80945 3.83059 3.85804 3.86624 3.89451 3.94681 3.96254 3.97974 3.98309 4.00667 4.02249 4.06258 4.11450 4.13341 4.14911 4.16035 4.18334 4.19253 4.30435 4.46956 4.59683 4.65124 4.80958 4.82043 4.83941 4.87207 5.09699 5.18713 5.44069 5.55392 5.63973 6.33309 6.44042 6.73597 9.81247 23.52256 23.60153 23.79490 23.85471 23.89380 23.90026 23.93436 23.93952 23.94885 23.95798 23.96416 24.04392 24.06210 24.07429 24.09312 24.15845 24.17920 25.92756 26.29862 26.75026 35.47587 35.53806 35.68448 49.96089 66.79507 215.81207 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 36 Cl F O N N N C C 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 H H 0.458461 -0.179376 0.005369 0.122699 -0.100132 -0.133651 0.512432 -1.110287 -0.799607 0.789479 0.885686 -0.618303 -0.154420 -0.345448 -0.080809 -0.056695 -0.001951 -0.053903 -0.368670 -0.213568 -0.352185 -0.141391 -0.074950 0.203529 0.197107 0.188855 0.134816 0.146198 0.145647 0.139328 0.140088 0.156858 0.149892 0.136437 0.138372 0.134095 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 Cl F O N N N C C C C C C C C C C C C C C C C C 0.458461 -0.179376 0.005369 0.122699 -0.100132 -0.133651 0.512432 -0.906758 -0.413644 0.789479 0.885686 -0.483487 -0.008222 -0.345448 0.064837 0.082633 0.138137 0.102954 -0.218778 -0.077132 -0.352185 -0.003019 0.059144 0.00000 -2.03788066e+00 -4.46712294e-01 6.22264892e-02 2.83318304e+02 -1.51843060e+01 2.07516754e+02 3.10912748e+00 2.96832904e+01 1.82568489e+02 -3.3531 -0.0014 -0.0013 0.0013 2.1869 3.1735 16.2017 21.4863 26.8499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1732 21.4640 26.8445 34.6696 41.0584 48.9368 77.1118 98.2224 146.1911 171.8640 181.8382 201.9497 246.7202 266.7248 313.4258 339.9139 371.5620 399.1586 421.3101 425.9278 430.3129 460.1365 471.6423 501.4790 513.9100 562.7428 592.8025 632.5511 645.9535 651.8051 683.1881 692.0233 706.2681 736.3514 739.7695 765.9376 779.9858 824.4306 829.4509 837.1052 858.7661 862.3715 865.0843 888.8529 897.8836 956.3511 967.7643 970.3921 974.7136 976.3936 983.4362 1004.1390 1022.9358 1032.4794 1043.2718 1052.3920 1070.8529 1124.3477 1137.1170 1151.2502 1158.3848 1180.4476 1186.2448 1193.7037 1221.8782 1225.5427 1243.0914 1283.8908 1297.4045 1307.1591 1310.0996 1322.8761 1325.4402 1333.1617 1349.0561 1384.0152 1387.4154 1434.2390 1450.1132 1451.8495 1469.0911 1482.7799 1506.2700 1538.7436 1542.6339 1608.4241 1633.8805 1634.7825 1648.9463 3083.8290 3107.7639 3138.9636 3172.7259 3174.3072 3185.1560 3192.0076 3195.4321 3202.4008 3202.6188 3205.7898 3247.4274 3252.9490 5.0373 6.6935 7.4616 4.9013 7.6609 6.5468 7.0646 6.9196 4.9665 6.7641 7.6141 7.3388 6.2114 7.1055 7.6852 4.8806 4.5649 4.2375 3.8401 4.5132 4.1730 4.7057 4.9933 4.3673 3.2880 3.8478 4.1094 5.8298 7.1109 4.5962 4.6042 3.4672 5.9759 4.0451 5.0711 1.3004 3.7808 4.7789 1.2998 2.8088 2.3257 1.5054 2.9794 1.4797 1.4040 1.8883 2.9895 1.3860 2.2518 4.9243 1.6630 1.3116 3.6913 2.7190 2.8011 4.4360 2.3918 1.3117 1.5885 1.6870 2.0008 1.3659 1.5919 1.1251 1.5933 2.4931 3.1522 2.3338 2.5793 2.8119 2.0395 1.3188 3.3457 8.2977 2.4026 1.5039 3.3572 3.0785 2.9631 3.1858 2.1440 1.2037 2.6588 3.9700 2.7135 5.7378 7.1174 6.3143 5.8559 1.0599 1.0875 1.1059 1.0866 1.0895 1.0903 1.0886 1.0942 1.0964 1.0944 1.0954 1.0961 1.1009 0.0008 0.0018 0.0032 0.0035 0.0076 0.0092 0.0248 0.0393 0.0625 0.1177 0.1483 0.1763 0.2228 0.2978 0.4448 0.3322 0.3713 0.3978 0.4016 0.4824 0.4553 0.5870 0.6544 0.6471 0.5116 0.7179 0.8508 1.3743 1.7481 1.1505 1.2662 0.9783 1.7563 1.2922 1.6351 0.4495 1.3552 1.9137 0.5269 1.1597 1.0106 0.6596 1.3137 0.6888 0.6669 1.0176 1.6496 0.7690 1.2605 2.7660 0.9476 0.7792 2.2758 1.7077 1.7963 2.8947 1.6160 0.9770 1.2101 1.3173 1.5818 1.1214 1.3198 0.9446 1.4015 2.2062 2.8699 2.2665 2.5580 2.8307 2.0624 1.3597 3.4630 8.6891 2.5762 1.6973 3.8075 3.7310 3.6712 3.9565 2.7263 1.5593 3.5542 5.5382 3.8045 8.7458 11.1947 9.9425 9.3811 5.9388 6.1883 6.4198 6.4445 6.4682 6.5173 6.5352 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF8/op #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 epoxiconazole_RS CONF8 gas Redundant internal coordinates found in file. 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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 615 A 592 A 592 949 615 85 85 1992.1335147253 36 36 36 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 -0.0397513152 0.000000 7.389900 0.000000 4.414597 6.386313 0.000000 5.506994 6.332876 3.115302 0.000000 6.188084 6.069387 4.337696 1.357994 0.000000 7.648469 6.923142 4.452076 2.192742 2.264330 0.000000 3.679502 5.615323 1.443507 2.446843 3.439747 4.257080 0.000000 3.030274 6.500088 1.432166 3.742207 4.845932 5.506018 1.480820 0.000000 4.082580 6.407517 2.481729 1.455287 2.453982 3.609736 1.519298 2.592469 0.000000 4.274335 4.117383 2.491105 3.004393 3.533827 4.478386 1.498175 2.579907 2.557260 0.000000 2.733207 7.886329 2.499043 4.354026 5.502108 6.217119 2.616764 1.491571 3.052576 3.922935 0.000000 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6.269018 7.550674 8.657723 4.301831 9.987647 10.859537 7.408752 2.485308 2.486364 0.000000 8.266926 6.635101 5.964791 3.130504 2.100889 2.153218 5.298620 6.730236 4.476592 5.136192 7.473820 5.430176 5.236258 8.186551 7.812293 5.802518 5.616473 3.137719 9.119303 8.780763 5.871666 9.389523 1.079105 7.443648 5.123335 4.583984 5.738575 5.404770 7.510605 6.353561 6.047540 4.168436 9.782355 9.229075 10.240602 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2724,-2.3618,-1.0532;5.0055,-2.5462,.2153;-.3832,.5601,1.6638;.8616,2.1532,-.7063;1.8051,2.2507,-1.6781;2.185,3.7711,-.0436;.0583,.1061,.3667;-1.1103,-.5047,1.0405;-.1618,1.1192,-.7439;1.3709,-.6158,.3424;-2.5218,-.2326,.6423;1.6862,-1.4537,-.7312;2.2955,-.4378,1.3717;-3.1644,-1.0391,-.3006;-3.2399,.8253,1.2053;2.9109,-2.1113,-.7795;3.5282,-1.0865,1.3352;1.112,3.0635,.2616;-4.484,-.8149,-.677;-4.5621,1.0638,.8397;3.8093,-1.9106,.2582;-5.1835,.243,-.0999;2.5697,3.2355,-1.2354;-.936,-1.4827,1.4859;-1.1465,1.5769,-.6481;-.0896,.6417,-1.7203;.972,-1.6007,-1.5335;2.0457,.2095,2.2027;-2.74,1.456,1.9304;3.175,-2.7667,-1.5995;4.2628,-.9583,2.1199;.5009,3.1558,1.146;-4.9492,-1.4567,-1.4141;-5.1056,1.8872,1.2875;-6.212,.423,-.3901;3.4291,3.5789,-1.7905; 0.3485699 0.1674861 0.1307016 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= 592 RedAO= T EigKep= 1.14D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.74D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43052819326 -1455.43052819 1 1.450375574528e+03 -7.398414915113e+03 2.500515048982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. 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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 36 Cl F O N N N C C 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 H H 0.458461 -0.179376 0.005369 0.122699 -0.100132 -0.133651 0.512432 -1.110287 -0.799607 0.789479 0.885686 -0.618303 -0.154420 -0.345448 -0.080809 -0.056695 -0.001951 -0.053904 -0.368670 -0.213568 -0.352185 -0.141391 -0.074950 0.203529 0.197107 0.188855 0.134816 0.146198 0.145647 0.139328 0.140088 0.156858 0.149892 0.136437 0.138372 0.134095 -0.00000 -5.1798 -1.1354 0.1582 5.3051 -134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490 7.1941 -10.5687 3.3747 -6.9019 1.2740 3.2490 -117.1314 -62.4500 7.4203 -36.8766 30.1633 -9.8127 19.1131 -12.8534 -11.9348 -12.7099 -6634.9874 -3293.0121 -956.0920 46.0967 92.4221 -183.9715 -0.7125 43.8848 37.5332 -1773.4134 -1249.6494 -618.1468 25.4681 -93.1817 -33.0274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-09T00:00:00.000 0 Wavefunction epoxiconazole_RS CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4305282 RMSD=4.000e-09 Dipole=-1.5684118,1.0422986,0.9000441 Quadrupole=6.5112632,-2.7241084,-3.7871549,-2.4172176,-1.7586409,-6.3537196 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1859971629 1.03615403 3.0680725918 0 5.5030050923 -0.7300661042 0.4703168677 0 -0.298133674 1.3147968406 -1.2473328712 0 -0.3901224744 -1.7794126777 -1.5973483274 0 0.1977844294 -2.9909179212 -1.4219407221 0 0.1767843617 -2.4257775596 -3.6145117104 0 0.0323319339 0.2621552565 -0.3165000229 0 -0.5826989628 1.529596149 0.1397442192 0 -0.8310393905 -0.9791826769 -0.4646148345 0 1.4950486517 0.0194537559 -0.1018255217 0 -2.0153262671 1.6499389972 0.5370844569 0 1.9305745335 -0.6416826841 1.0503960331 0 2.4272892697 0.4246922465 -1.0571819766 0 -2.4044692163 1.4627173758 1.8659970523 0 -3.0017266993 1.9609655666 -0.4020736146 0 3.2831501798 -0.8957483886 1.2517695394 0 3.7852667957 0.1733344578 -0.871477719 0 -0.3847248574 -1.4589862057 -2.9109461508 0 -3.7311460141 1.5842800652 2.2637848117 0 -4.3349187996 2.0865473434 -0.0207310201 0 4.1840968426 -0.4826518195 0.2812770038 0 -4.6985492711 1.8994828552 1.3117707725 0 0.5149101179 -3.3358942041 -2.6591465651 0 0.0931091693 2.2287081355 0.6293275947 0 -1.8756039389 -0.6988445527 -0.6006532745 0 -0.7489782376 -1.6125492935 0.4177672371 0 1.213273785 -0.9566453668 1.7997325652 0 2.0857474883 0.9391387001 -1.9463653799 0 -2.7021867762 2.0984190827 -1.4340033053 0 3.6429561471 -1.4036147546 2.1374190766 0 4.5253358194 0.4736445856 -1.6022876821 0 -0.7841178087 -0.5290349031 -3.284844169 0 -3.9978622433 1.4278360465 3.3011202281 0 -5.0873065674 2.3303861534 -0.7613159803 0 -5.7342902278 1.9946594247 1.6158052004 0 1.0024380582 -4.2732383906 -2.8786217354 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.186,1.0362,3.0681;5.503,-.7301,.4703;-.2981,1.3148,-1.2473;-.3901,-1.7794,-1.5973;.1978,-2.9909,-1.4219;.1768,-2.4258,-3.6145;.0323,.2622,-.3165;-.5827,1.5296,.1397;-.831,-.9792,-.4646;1.495,.0195,-.1018;-2.0153,1.6499,.5371;1.9306,-.6417,1.0504;2.4273,.4247,-1.0572;-2.4045,1.4627,1.866;-3.0017,1.961,-.4021;3.2832,-.8957,1.2518;3.7853,.1733,-.8715;-.3847,-1.459,-2.9109;-3.7311,1.5843,2.2638;-4.3349,2.0865,-.0207;4.1841,-.4827,.2813;-4.6985,1.8995,1.3118;.5149,-3.3359,-2.6591;.0931,2.2287,.6293;-1.8756,-.6988,-.6007;-.749,-1.6125,.4178;1.2133,-.9566,1.7997;2.0857,.9391,-1.9464;-2.7022,2.0984,-1.434;3.643,-1.4036,2.1374;4.5253,.4736,-1.6023;-.7841,-.529,-3.2848;-3.9979,1.4278,3.3011;-5.0873,2.3304,-.7613;-5.7343,1.9947,1.6158;1.0024,-4.2732,-2.8786; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF8/op #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 epoxiconazole_RS CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1992.1335147253 36 36 36 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 -0.0397513152 0.000000 7.389900 0.000000 4.414597 6.386313 0.000000 5.506994 6.332876 3.115302 0.000000 6.188084 6.069387 4.337696 1.357994 0.000000 7.648469 6.923142 4.452076 2.192742 2.264330 0.000000 3.679502 5.615323 1.443507 2.446843 3.439747 4.257080 0.000000 3.030274 6.500088 1.432166 3.742207 4.845932 5.506018 1.480820 0.000000 4.082580 6.407517 2.481729 1.455287 2.453982 3.609736 1.519298 2.592469 0.000000 4.274335 4.117383 2.491105 3.004393 3.533827 4.478386 1.498175 2.579907 2.557260 0.000000 2.733207 7.886329 2.499043 4.354026 5.502108 6.217119 2.616764 1.491571 3.052576 3.922935 0.000000 4.074208 3.620299 3.751601 3.700083 3.825430 5.293405 2.507719 3.443876 3.167913 1.397998 4.591857 0.000000 5.517921 3.623085 2.873391 3.617688 4.095135 4.441834 2.512140 3.422495 3.597041 1.394990 4.876448 2.413662 0.000000 1.763977 8.323723 3.761828 5.154004 6.116954 7.198558 3.484629 2.510631 3.724286 4.600171 1.397316 4.887362 5.741808 0.000000 4.024185 8.962878 2.905411 4.715887 5.983156 6.298111 3.478332 2.516216 3.655170 4.907199 1.397047 5.762902 5.680098 2.397731 0.000000 5.196584 2.359211 4.894652 4.731941 4.588894 5.972536 3.790518 4.697200 4.458642 2.422214 5.921584 1.390885 2.794158 6.187782 7.098992 0.000000 6.401405 2.359485 4.256567 4.666260 4.815136 5.225013 3.794787 4.684137 4.775366 2.420980 6.149088 2.792442 1.393474 6.889783 7.034149 2.429658 0.000000 6.528126 6.828589 3.235580 1.352125 2.214333 1.320978 3.141244 4.275223 2.532577 3.689240 4.920690 4.660561 3.859030 5.952723 4.983895 5.576625 4.920644 0.000000 2.724904 9.687222 4.917941 6.114345 7.067779 8.118304 4.750753 3.798323 4.735623 5.946251 2.435127 6.203411 7.092234 1.390354 2.789399 7.508333 8.265416 6.872979 0.000000 4.534285 10.244959 4.289031 5.743935 6.949060 7.323374 4.742232 3.796722 4.676848 6.186111 2.425344 6.917150 7.040131 2.770477 1.392334 8.279391 8.385796 6.043855 2.415746 0.000000 6.237861 1.355164 5.065359 5.112172 5.008297 5.917048 4.260191 5.176052 5.094555 2.762220 6.560962 2.386461 2.387702 7.050177 7.620649 1.387159 1.385001 5.658414 8.417459 8.903124 0.000000 4.020940 10.568552 5.123917 6.368657 7.440651 8.169762 5.264347 4.295426 5.138083 6.625211 2.803943 7.104303 7.652746 2.400153 2.412519 8.457213 8.928678 6.907947 1.393396 1.393837 9.254074 0.000000 7.403305 6.439330 4.927797 2.090247 1.322972 1.362117 4.320513 5.719400 3.490220 4.331157 6.440227 4.798290 4.512815 7.212931 6.746691 5.377056 5.119148 2.096552 8.153058 7.738537 5.500001 8.387939 0.000000 3.000962 6.168193 2.123714 4.610491 5.609203 6.299318 2.183029 1.088653 3.513022 2.716767 2.188374 3.434053 3.398115 2.890327 3.273146 4.508439 4.484307 5.134292 4.208523 4.477747 4.920243 4.851197 6.477405 0.000000 4.116470 7.455992 2.638439 2.089900 3.197976 4.034593 2.155106 2.680623 1.090051 3.482252 2.613571 4.149244 4.470531 3.322110 2.895199 5.484796 5.734065 2.852716 4.106178 3.760711 6.127358 4.286921 4.111689 3.736208 0.000000 3.772364 6.314177 3.397819 2.053609 2.486118 4.216355 2.159655 3.158801 1.089259 2.822954 3.501672 2.919384 4.051482 3.780911 4.303141 4.179405 5.040924 3.352103 4.745611 5.170548 5.062660 5.360291 3.746296 3.938163 1.772378 0.000000 3.366963 4.496719 4.090038 3.845515 3.943179 5.704972 2.712663 3.487474 3.050737 2.155943 4.337329 1.084079 3.397630 4.352674 5.579125 2.142046 3.876515 4.999644 5.578435 6.584645 3.369891 6.583709 5.101974 3.573667 3.920393 2.488066 0.000000 5.988181 4.506023 2.512500 3.693544 4.391443 4.213017 2.707634 3.438183 3.792517 2.144079 4.846810 3.391704 1.082568 5.913568 5.413997 3.876680 2.151791 3.575563 7.209565 6.800704 3.374455 7.587120 4.609934 3.502541 4.492909 4.487305 4.288176 0.000000 4.867846 8.885490 2.535425 4.517732 5.857587 5.788907 3.478257 2.700457 3.729952 4.869659 2.134970 5.928143 5.408778 3.373834 1.083280 7.211288 6.790393 4.495233 3.872562 2.159466 7.551491 3.400634 6.432919 3.476779 3.033545 4.584252 5.926322 4.952854 0.000000 5.489752 2.587021 5.863318 5.509577 5.201709 6.792928 4.672592 5.518206 5.193011 3.413627 6.625815 2.166659 3.876342 6.697827 7.869005 1.082480 3.400071 6.458426 7.957441 8.971362 2.141558 9.009598 6.043626 5.298068 6.200665 4.721223 2.493425 4.958900 8.079612 0.000000 7.399190 2.588522 4.909113 5.407219 5.546478 5.600499 4.678147 5.499248 5.665312 3.411791 6.981464 3.874722 2.168256 7.812136 7.765907 3.400574 1.082576 5.436575 9.184199 9.143680 2.139804 9.777771 5.631434 5.263553 6.584074 6.020898 4.958752 2.507322 7.409811 4.276459 0.000000 6.555217 7.325951 2.790582 2.136895 3.239662 2.151661 3.178622 4.000792 2.856314 3.953106 4.568472 5.116303 4.023085 5.755326 4.407750 6.103934 5.215068 1.078946 6.628602 5.486701 6.115761 6.507637 3.155540 4.867794 2.902595 3.858053 5.479539 3.490442 3.742742 7.054418 5.659210 0.000000 2.848563 10.145761 5.864230 6.877298 7.709484 8.950083 5.539716 4.654889 5.477524 6.613293 3.408764 6.670459 7.828389 2.144690 3.871713 7.912776 8.919722 7.744564 1.082440 3.403264 8.928263 2.161232 8.864706 4.951355 4.924489 5.302161 5.924175 8.048928 4.954781 8.231247 9.879210 7.585013 0.000000 5.617781 11.092249 4.919737 6.297058 7.528937 7.646730 5.539507 4.663117 5.399730 7.007334 3.403809 7.833655 7.758116 3.853990 2.148295 9.193748 9.131679 6.410501 3.398100 1.083518 9.744696 2.152789 8.191052 5.364787 4.417814 5.979805 7.553864 7.402203 2.488998 9.927886 9.826374 5.749949 4.301729 0.000000 4.869783 11.619513 6.181551 7.288903 8.323064 9.046396 6.323710 5.379027 6.100308 7.688630 3.887565 8.125278 8.730466 3.381311 3.397039 9.476350 10.006286 7.812618 2.144965 2.155211 10.309822 1.083630 9.259726 5.914939 5.201645 6.269018 7.550674 8.657723 4.301831 9.987647 10.859537 7.408752 2.485308 2.486364 0.000000 8.266926 6.635101 5.964791 3.130504 2.100889 2.153218 5.298620 6.730236 4.476592 5.136192 7.473820 5.430176 5.236258 8.186551 7.812293 5.802518 5.616473 3.137719 9.119303 8.780763 5.871666 9.389523 1.079105 7.443648 5.123335 4.583984 5.738575 5.404770 7.510605 6.353561 6.047540 4.168436 9.782355 9.229075 10.240602 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2724,-2.3618,-1.0532;5.0055,-2.5462,.2153;-.3832,.5601,1.6638;.8616,2.1532,-.7063;1.8051,2.2507,-1.6781;2.185,3.7711,-.0436;.0583,.1061,.3667;-1.1103,-.5047,1.0405;-.1618,1.1192,-.7439;1.3709,-.6158,.3424;-2.5218,-.2326,.6423;1.6862,-1.4537,-.7312;2.2955,-.4378,1.3717;-3.1644,-1.0391,-.3006;-3.2399,.8253,1.2053;2.9109,-2.1113,-.7795;3.5282,-1.0865,1.3352;1.112,3.0635,.2616;-4.484,-.8149,-.677;-4.5621,1.0638,.8397;3.8093,-1.9106,.2582;-5.1835,.243,-.0999;2.5697,3.2355,-1.2354;-.936,-1.4827,1.4859;-1.1465,1.5769,-.6481;-.0896,.6417,-1.7203;.972,-1.6007,-1.5335;2.0457,.2095,2.2027;-2.74,1.456,1.9304;3.175,-2.7667,-1.5995;4.2628,-.9583,2.1199;.5009,3.1558,1.146;-4.9492,-1.4567,-1.4141;-5.1056,1.8872,1.2875;-6.212,.423,-.3901;3.4291,3.5789,-1.7905; 0.3485699 0.1674861 0.1307016 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= 592 RedAO= T EigKep= 1.14D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.74D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43052819326 -1455.43052819 1 1.450375574528e+03 -7.398414915113e+03 2.500515048982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0424 245.88 0.0031 0.000 80 86 -0.17111 80 87 0.18503 81 86 -0.12132 81 87 0.10004 83 86 0.33473 83 87 0.15408 84 86 0.11466 84 87 0.15850 85 87 0.46733 -1455.24522323 2 Singlet-A 5.1515 240.67 0.1085 0.000 85 86 0.67794 85 88 -0.12614 3 Singlet-A 5.1874 239.01 0.0104 0.000 82 86 -0.15684 82 89 0.27858 83 89 -0.10220 84 88 -0.11937 85 86 0.16112 85 88 0.55182 85 89 0.10537 4 Singlet-A 5.3895 230.05 0.0072 0.000 80 86 0.10223 80 87 -0.18176 83 86 -0.25577 83 87 -0.20846 84 87 -0.20845 85 87 0.51632 5 Singlet-A 5.5648 222.80 0.0114 0.000 83 86 -0.17331 84 86 0.65993 6 Singlet-A 5.6852 218.08 0.0058 0.000 83 87 -0.31540 84 87 0.60082 84 88 0.11124 7 Singlet-A 5.7124 217.04 0.0225 0.000 80 86 0.22651 80 87 0.10350 81 86 0.21545 83 86 0.41029 83 87 -0.33958 84 87 -0.15209 85 89 -0.20419 8 Singlet-A 5.7430 215.89 0.0139 0.000 82 86 0.15392 83 87 0.17374 83 88 -0.11488 84 88 0.51512 85 88 0.22806 85 89 -0.30300 9 Singlet-A 5.7927 214.04 0.0184 0.000 80 86 0.11451 82 86 0.62180 83 87 -0.12033 84 89 0.10686 85 89 0.17365 10 Singlet-A 5.8559 211.73 0.0521 0.000 82 86 -0.16683 82 87 -0.30743 82 88 -0.24738 82 89 -0.11509 84 88 0.31128 85 89 0.40506 PT54884.300S 2021-07-10T00:24:50.000 -101.57548 -24.69520 -19.16871 -14.40831 -14.34309 -14.30910 -10.27060 -10.26998 -10.26339 -10.26264 -10.24314 -10.24200 -10.22189 -10.22020 -10.21020 -10.20711 -10.20661 -10.20418 -10.20289 -10.19966 -10.19635 -10.19510 -10.19384 -9.49021 -7.25468 -7.24512 -7.24471 -1.23393 -1.11379 -1.08772 -0.92040 -0.91578 -0.88464 -0.86243 -0.85435 -0.80131 -0.79467 -0.77479 -0.76411 -0.75211 -0.70278 -0.66796 -0.64415 -0.63746 -0.63522 -0.61971 -0.61493 -0.59081 -0.56478 -0.55591 -0.54677 -0.52717 -0.51613 -0.50809 -0.50277 -0.48559 -0.47781 -0.47686 -0.47217 -0.46550 -0.45661 -0.45264 -0.44686 -0.44125 -0.42728 -0.42325 -0.42007 -0.41176 -0.39968 -0.38831 -0.38423 -0.37973 -0.36594 -0.35952 -0.35108 -0.33794 -0.33484 -0.31573 -0.29867 -0.28669 -0.28438 -0.27908 -0.27460 -0.27217 -0.25769 -0.04957 -0.04689 -0.03570 -0.02627 -0.01477 -0.01221 -0.00733 0.00603 0.01247 0.01608 0.01799 0.02480 0.02516 0.02980 0.03256 0.03679 0.03780 0.04320 0.04896 0.05357 0.05850 0.06115 0.06306 0.06650 0.06734 0.07095 0.07502 0.07920 0.08340 0.08799 0.09358 0.09456 0.09850 0.10061 0.10530 0.10905 0.11466 0.11701 0.12101 0.12321 0.12626 0.12852 0.13241 0.13681 0.13795 0.13984 0.14289 0.14480 0.14914 0.15088 0.15591 0.15845 0.16259 0.16535 0.16738 0.17070 0.17158 0.17674 0.17957 0.18235 0.18500 0.18700 0.18949 0.19260 0.19662 0.19964 0.20035 0.20294 0.20603 0.20750 0.20951 0.21223 0.21388 0.21742 0.21873 0.21953 0.22541 0.22666 0.22916 0.23372 0.23596 0.23736 0.23923 0.24164 0.24716 0.24923 0.25350 0.25644 0.26015 0.26396 0.26650 0.26792 0.27143 0.27400 0.27610 0.28104 0.28480 0.28708 0.29223 0.29424 0.29969 0.30405 0.30644 0.30836 0.31156 0.31530 0.31935 0.32863 0.33214 0.33560 0.33630 0.34232 0.34612 0.34834 0.35562 0.35898 0.36278 0.36564 0.37157 0.37434 0.38077 0.38463 0.39450 0.40185 0.40211 0.40967 0.42112 0.43686 0.44633 0.44777 0.45314 0.46032 0.46600 0.46958 0.48404 0.49200 0.49722 0.49999 0.51237 0.51676 0.53136 0.53549 0.54448 0.54994 0.55490 0.55977 0.56830 0.57464 0.57901 0.58894 0.59245 0.59585 0.59981 0.60284 0.60883 0.61287 0.61571 0.62279 0.62555 0.62975 0.63254 0.64414 0.64908 0.65067 0.65818 0.65982 0.66524 0.67115 0.67342 0.67896 0.68112 0.68753 0.69643 0.70083 0.70824 0.70952 0.71472 0.72101 0.72908 0.73078 0.73200 0.74194 0.74847 0.75332 0.75984 0.76727 0.77627 0.77928 0.78630 0.79600 0.80258 0.81170 0.81904 0.83085 0.83418 0.84078 0.84944 0.85163 0.86201 0.86814 0.87232 0.88034 0.88151 0.88451 0.89384 0.89616 0.89850 0.90437 0.91684 0.92115 0.93030 0.93655 0.94833 0.96017 0.96666 0.97111 0.97216 0.97882 0.98740 0.99660 1.00229 1.00459 1.01570 1.02634 1.02681 1.03622 1.04271 1.04913 1.06570 1.07225 1.07510 1.08577 1.08907 1.09882 1.10673 1.12154 1.13367 1.15174 1.15468 1.16376 1.19045 1.19176 1.19658 1.21487 1.22957 1.24028 1.25637 1.28291 1.28762 1.29712 1.30472 1.31784 1.33083 1.33820 1.36306 1.38025 1.39113 1.40247 1.41243 1.41740 1.42293 1.44565 1.44767 1.45970 1.47334 1.48015 1.48944 1.49992 1.51175 1.51853 1.51959 1.53385 1.54161 1.54687 1.56269 1.56644 1.56946 1.58221 1.59264 1.60636 1.60949 1.61347 1.63496 1.64001 1.65299 1.66123 1.66953 1.67456 1.67583 1.68729 1.70908 1.71544 1.72200 1.72461 1.73306 1.73576 1.74236 1.75332 1.76512 1.77552 1.79058 1.79970 1.80333 1.81260 1.82779 1.84155 1.85307 1.86095 1.86401 1.87743 1.89273 1.89501 1.90214 1.90717 1.91045 1.92080 1.93022 1.93997 1.94292 1.95020 1.96232 1.97404 1.97512 1.99232 2.00626 2.01041 2.01478 2.02826 2.03996 2.05392 2.05776 2.06562 2.08254 2.08812 2.10793 2.11234 2.15084 2.16258 2.19050 2.20580 2.23136 2.26637 2.27365 2.29290 2.29668 2.30538 2.31282 2.31933 2.32940 2.34015 2.34820 2.36207 2.37481 2.38737 2.39807 2.40905 2.41970 2.42918 2.44030 2.44508 2.46788 2.47240 2.53916 2.54291 2.55368 2.57735 2.58750 2.60326 2.60700 2.62211 2.62846 2.64042 2.64816 2.66020 2.66970 2.68066 2.68418 2.70232 2.70752 2.71427 2.71999 2.72145 2.72813 2.74047 2.75595 2.75958 2.76564 2.76790 2.78075 2.78539 2.79046 2.79581 2.81180 2.81682 2.82412 2.82911 2.84049 2.85064 2.86005 2.87769 2.88077 2.90648 2.91604 2.92843 2.94240 2.94365 2.96464 2.96832 2.98337 2.99593 3.01473 3.04812 3.08598 3.10105 3.11392 3.12271 3.12649 3.14752 3.17565 3.17808 3.20161 3.21329 3.22484 3.25512 3.28730 3.31984 3.35286 3.37245 3.40358 3.41016 3.49297 3.51242 3.52553 3.53120 3.55028 3.58341 3.60619 3.66034 3.66751 3.67634 3.68282 3.74208 3.77560 3.78468 3.80945 3.83059 3.85804 3.86624 3.89451 3.94681 3.96254 3.97974 3.98309 4.00667 4.02249 4.06258 4.11450 4.13341 4.14911 4.16035 4.18334 4.19253 4.30435 4.46956 4.59683 4.65124 4.80958 4.82043 4.83941 4.87207 5.09699 5.18713 5.44069 5.55392 5.63973 6.33309 6.44042 6.73597 9.81247 23.52256 23.60153 23.79490 23.85471 23.89380 23.90026 23.93436 23.93952 23.94885 23.95798 23.96416 24.04392 24.06210 24.07429 24.09312 24.15845 24.17920 25.92756 26.29862 26.75026 35.47587 35.53806 35.68448 49.96089 66.79507 215.81207 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 36 Cl F O N N N C C 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 H H 0.458461 -0.179376 0.005369 0.122699 -0.100132 -0.133651 0.512432 -1.110287 -0.799607 0.789479 0.885686 -0.618303 -0.154420 -0.345448 -0.080809 -0.056695 -0.001951 -0.053904 -0.368670 -0.213568 -0.352185 -0.141391 -0.074950 0.203529 0.197107 0.188855 0.134816 0.146198 0.145647 0.139328 0.140088 0.156858 0.149892 0.136437 0.138372 0.134095 -0.00000 -5.1798 -1.1354 0.1582 5.3051 -134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490 7.1941 -10.5687 3.3747 -6.9019 1.2740 3.2490 -117.1314 -62.4500 7.4203 -36.8766 30.1633 -9.8127 19.1131 -12.8534 -11.9348 -12.7099 -6634.9874 -3293.0121 -956.0920 46.0967 92.4221 -183.9715 -0.7125 43.8848 37.5332 -1773.4134 -1249.6494 -618.1468 25.4681 -93.1817 -33.0274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-10T00:00:00.000 0 Electronic spectrum epoxiconazole_RS CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4305282 RMSD=5.859e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1859971629 1.03615403 3.0680725918 0 5.5030050923 -0.7300661042 0.4703168677 0 -0.298133674 1.3147968406 -1.2473328712 0 -0.3901224744 -1.7794126777 -1.5973483274 0 0.1977844294 -2.9909179212 -1.4219407221 0 0.1767843617 -2.4257775596 -3.6145117104 0 0.0323319339 0.2621552565 -0.3165000229 0 -0.5826989628 1.529596149 0.1397442192 0 -0.8310393905 -0.9791826769 -0.4646148345 0 1.4950486517 0.0194537559 -0.1018255217 0 -2.0153262671 1.6499389972 0.5370844569 0 1.9305745335 -0.6416826841 1.0503960331 0 2.4272892697 0.4246922465 -1.0571819766 0 -2.4044692163 1.4627173758 1.8659970523 0 -3.0017266993 1.9609655666 -0.4020736146 0 3.2831501798 -0.8957483886 1.2517695394 0 3.7852667957 0.1733344578 -0.871477719 0 -0.3847248574 -1.4589862057 -2.9109461508 0 -3.7311460141 1.5842800652 2.2637848117 0 -4.3349187996 2.0865473434 -0.0207310201 0 4.1840968426 -0.4826518195 0.2812770038 0 -4.6985492711 1.8994828552 1.3117707725 0 0.5149101179 -3.3358942041 -2.6591465651 0 0.0931091693 2.2287081355 0.6293275947 0 -1.8756039389 -0.6988445527 -0.6006532745 0 -0.7489782376 -1.6125492935 0.4177672371 0 1.213273785 -0.9566453668 1.7997325652 0 2.0857474883 0.9391387001 -1.9463653799 0 -2.7021867762 2.0984190827 -1.4340033053 0 3.6429561471 -1.4036147546 2.1374190766 0 4.5253358194 0.4736445856 -1.6022876821 0 -0.7841178087 -0.5290349031 -3.284844169 0 -3.9978622433 1.4278360465 3.3011202281 0 -5.0873065674 2.3303861534 -0.7613159803 0 -5.7342902278 1.9946594247 1.6158052004 0 1.0024380582 -4.2732383906 -2.8786217354 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.186,1.0362,3.0681;5.503,-.7301,.4703;-.2981,1.3148,-1.2473;-.3901,-1.7794,-1.5973;.1978,-2.9909,-1.4219;.1768,-2.4258,-3.6145;.0323,.2622,-.3165;-.5827,1.5296,.1397;-.831,-.9792,-.4646;1.495,.0195,-.1018;-2.0153,1.6499,.5371;1.9306,-.6417,1.0504;2.4273,.4247,-1.0572;-2.4045,1.4627,1.866;-3.0017,1.961,-.4021;3.2832,-.8957,1.2518;3.7853,.1733,-.8715;-.3847,-1.459,-2.9109;-3.7311,1.5843,2.2638;-4.3349,2.0865,-.0207;4.1841,-.4827,.2813;-4.6985,1.8995,1.3118;.5149,-3.3359,-2.6591;.0931,2.2287,.6293;-1.8756,-.6988,-.6007;-.749,-1.6125,.4178;1.2133,-.9566,1.7997;2.0857,.9391,-1.9464;-2.7022,2.0984,-1.434;3.643,-1.4036,2.1374;4.5253,.4736,-1.6023;-.7841,-.529,-3.2848;-3.9979,1.4278,3.3011;-5.0873,2.3304,-.7613;-5.7343,1.9947,1.6158;1.0024,-4.2732,-2.8786; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF8/op #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 epoxiconazole_RS CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 1992.1335147253 36 36 36 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 -0.0397513152 0.000000 7.389900 0.000000 4.414597 6.386313 0.000000 5.506994 6.332876 3.115302 0.000000 6.188084 6.069387 4.337696 1.357994 0.000000 7.648469 6.923142 4.452076 2.192742 2.264330 0.000000 3.679502 5.615323 1.443507 2.446843 3.439747 4.257080 0.000000 3.030274 6.500088 1.432166 3.742207 4.845932 5.506018 1.480820 0.000000 4.082580 6.407517 2.481729 1.455287 2.453982 3.609736 1.519298 2.592469 0.000000 4.274335 4.117383 2.491105 3.004393 3.533827 4.478386 1.498175 2.579907 2.557260 0.000000 2.733207 7.886329 2.499043 4.354026 5.502108 6.217119 2.616764 1.491571 3.052576 3.922935 0.000000 4.074208 3.620299 3.751601 3.700083 3.825430 5.293405 2.507719 3.443876 3.167913 1.397998 4.591857 0.000000 5.517921 3.623085 2.873391 3.617688 4.095135 4.441834 2.512140 3.422495 3.597041 1.394990 4.876448 2.413662 0.000000 1.763977 8.323723 3.761828 5.154004 6.116954 7.198558 3.484629 2.510631 3.724286 4.600171 1.397316 4.887362 5.741808 0.000000 4.024185 8.962878 2.905411 4.715887 5.983156 6.298111 3.478332 2.516216 3.655170 4.907199 1.397047 5.762902 5.680098 2.397731 0.000000 5.196584 2.359211 4.894652 4.731941 4.588894 5.972536 3.790518 4.697200 4.458642 2.422214 5.921584 1.390885 2.794158 6.187782 7.098992 0.000000 6.401405 2.359485 4.256567 4.666260 4.815136 5.225013 3.794787 4.684137 4.775366 2.420980 6.149088 2.792442 1.393474 6.889783 7.034149 2.429658 0.000000 6.528126 6.828589 3.235580 1.352125 2.214333 1.320978 3.141244 4.275223 2.532577 3.689240 4.920690 4.660561 3.859030 5.952723 4.983895 5.576625 4.920644 0.000000 2.724904 9.687222 4.917941 6.114345 7.067779 8.118304 4.750753 3.798323 4.735623 5.946251 2.435127 6.203411 7.092234 1.390354 2.789399 7.508333 8.265416 6.872979 0.000000 4.534285 10.244959 4.289031 5.743935 6.949060 7.323374 4.742232 3.796722 4.676848 6.186111 2.425344 6.917150 7.040131 2.770477 1.392334 8.279391 8.385796 6.043855 2.415746 0.000000 6.237861 1.355164 5.065359 5.112172 5.008297 5.917048 4.260191 5.176052 5.094555 2.762220 6.560962 2.386461 2.387702 7.050177 7.620649 1.387159 1.385001 5.658414 8.417459 8.903124 0.000000 4.020940 10.568552 5.123917 6.368657 7.440651 8.169762 5.264347 4.295426 5.138083 6.625211 2.803943 7.104303 7.652746 2.400153 2.412519 8.457213 8.928678 6.907947 1.393396 1.393837 9.254074 0.000000 7.403305 6.439330 4.927797 2.090247 1.322972 1.362117 4.320513 5.719400 3.490220 4.331157 6.440227 4.798290 4.512815 7.212931 6.746691 5.377056 5.119148 2.096552 8.153058 7.738537 5.500001 8.387939 0.000000 3.000962 6.168193 2.123714 4.610491 5.609203 6.299318 2.183029 1.088653 3.513022 2.716767 2.188374 3.434053 3.398115 2.890327 3.273146 4.508439 4.484307 5.134292 4.208523 4.477747 4.920243 4.851197 6.477405 0.000000 4.116470 7.455992 2.638439 2.089900 3.197976 4.034593 2.155106 2.680623 1.090051 3.482252 2.613571 4.149244 4.470531 3.322110 2.895199 5.484796 5.734065 2.852716 4.106178 3.760711 6.127358 4.286921 4.111689 3.736208 0.000000 3.772364 6.314177 3.397819 2.053609 2.486118 4.216355 2.159655 3.158801 1.089259 2.822954 3.501672 2.919384 4.051482 3.780911 4.303141 4.179405 5.040924 3.352103 4.745611 5.170548 5.062660 5.360291 3.746296 3.938163 1.772378 0.000000 3.366963 4.496719 4.090038 3.845515 3.943179 5.704972 2.712663 3.487474 3.050737 2.155943 4.337329 1.084079 3.397630 4.352674 5.579125 2.142046 3.876515 4.999644 5.578435 6.584645 3.369891 6.583709 5.101974 3.573667 3.920393 2.488066 0.000000 5.988181 4.506023 2.512500 3.693544 4.391443 4.213017 2.707634 3.438183 3.792517 2.144079 4.846810 3.391704 1.082568 5.913568 5.413997 3.876680 2.151791 3.575563 7.209565 6.800704 3.374455 7.587120 4.609934 3.502541 4.492909 4.487305 4.288176 0.000000 4.867846 8.885490 2.535425 4.517732 5.857587 5.788907 3.478257 2.700457 3.729952 4.869659 2.134970 5.928143 5.408778 3.373834 1.083280 7.211288 6.790393 4.495233 3.872562 2.159466 7.551491 3.400634 6.432919 3.476779 3.033545 4.584252 5.926322 4.952854 0.000000 5.489752 2.587021 5.863318 5.509577 5.201709 6.792928 4.672592 5.518206 5.193011 3.413627 6.625815 2.166659 3.876342 6.697827 7.869005 1.082480 3.400071 6.458426 7.957441 8.971362 2.141558 9.009598 6.043626 5.298068 6.200665 4.721223 2.493425 4.958900 8.079612 0.000000 7.399190 2.588522 4.909113 5.407219 5.546478 5.600499 4.678147 5.499248 5.665312 3.411791 6.981464 3.874722 2.168256 7.812136 7.765907 3.400574 1.082576 5.436575 9.184199 9.143680 2.139804 9.777771 5.631434 5.263553 6.584074 6.020898 4.958752 2.507322 7.409811 4.276459 0.000000 6.555217 7.325951 2.790582 2.136895 3.239662 2.151661 3.178622 4.000792 2.856314 3.953106 4.568472 5.116303 4.023085 5.755326 4.407750 6.103934 5.215068 1.078946 6.628602 5.486701 6.115761 6.507637 3.155540 4.867794 2.902595 3.858053 5.479539 3.490442 3.742742 7.054418 5.659210 0.000000 2.848563 10.145761 5.864230 6.877298 7.709484 8.950083 5.539716 4.654889 5.477524 6.613293 3.408764 6.670459 7.828389 2.144690 3.871713 7.912776 8.919722 7.744564 1.082440 3.403264 8.928263 2.161232 8.864706 4.951355 4.924489 5.302161 5.924175 8.048928 4.954781 8.231247 9.879210 7.585013 0.000000 5.617781 11.092249 4.919737 6.297058 7.528937 7.646730 5.539507 4.663117 5.399730 7.007334 3.403809 7.833655 7.758116 3.853990 2.148295 9.193748 9.131679 6.410501 3.398100 1.083518 9.744696 2.152789 8.191052 5.364787 4.417814 5.979805 7.553864 7.402203 2.488998 9.927886 9.826374 5.749949 4.301729 0.000000 4.869783 11.619513 6.181551 7.288903 8.323064 9.046396 6.323710 5.379027 6.100308 7.688630 3.887565 8.125278 8.730466 3.381311 3.397039 9.476350 10.006286 7.812618 2.144965 2.155211 10.309822 1.083630 9.259726 5.914939 5.201645 6.269018 7.550674 8.657723 4.301831 9.987647 10.859537 7.408752 2.485308 2.486364 0.000000 8.266926 6.635101 5.964791 3.130504 2.100889 2.153218 5.298620 6.730236 4.476592 5.136192 7.473820 5.430176 5.236258 8.186551 7.812293 5.802518 5.616473 3.137719 9.119303 8.780763 5.871666 9.389523 1.079105 7.443648 5.123335 4.583984 5.738575 5.404770 7.510605 6.353561 6.047540 4.168436 9.782355 9.229075 10.240602 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2724,-2.3618,-1.0532;5.0055,-2.5462,.2153;-.3832,.5601,1.6638;.8616,2.1532,-.7063;1.8051,2.2507,-1.6781;2.185,3.7711,-.0436;.0583,.1061,.3667;-1.1103,-.5047,1.0405;-.1618,1.1192,-.7439;1.3709,-.6158,.3424;-2.5218,-.2326,.6423;1.6862,-1.4537,-.7312;2.2955,-.4378,1.3717;-3.1644,-1.0391,-.3006;-3.2399,.8253,1.2053;2.9109,-2.1113,-.7795;3.5282,-1.0865,1.3352;1.112,3.0635,.2616;-4.484,-.8149,-.677;-4.5621,1.0638,.8397;3.8093,-1.9106,.2582;-5.1835,.243,-.0999;2.5697,3.2355,-1.2354;-.936,-1.4827,1.4859;-1.1465,1.5769,-.6481;-.0896,.6417,-1.7203;.972,-1.6007,-1.5335;2.0457,.2095,2.2027;-2.74,1.456,1.9304;3.175,-2.7667,-1.5995;4.2628,-.9583,2.1199;.5009,3.1558,1.146;-4.9492,-1.4567,-1.4141;-5.1056,1.8872,1.2875;-6.212,.423,-.3901;3.4291,3.5789,-1.7905; 0.3485699 0.1674861 0.1307016 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= 1022 RedAO= T EigKep= 1.15D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.93D-07 NBFU= 1017 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= 1138 1138 1138 1138 1138 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43447828469 -1455.50477144634 -0.070293161647 -1455.50460265187 0.000168794464 -1455.50519131331 -0.000588661434 -1455.50523934645 -0.000048033141 -1455.50524760649 -0.000008260039 -1455.50524856403 -0.000000957539 -1455.50524866286 -0.000000098837 -1455.50524867768 -0.000000014816 -1455.50524867797 -0.000000000288 -1455.50524867838 -0.000000000412 -1455.50524867840 -0.000000000015 -1455.50524868 12 1.450004528409e+03 -7.398533502185e+03 2.500929961688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT50264.100S 2021-07-10T01:17:16.000 -101.57312 -24.69548 -19.16754 -14.40670 -14.34166 -14.30785 -10.26806 -10.26725 -10.26053 -10.26023 -10.24034 -10.23962 -10.21967 -10.21827 -10.20805 -10.20507 -10.20456 -10.20224 -10.20054 -10.19744 -10.19428 -10.19276 -10.19155 -9.48799 -7.25174 -7.24329 -7.24285 -1.23123 -1.10907 -1.08332 -0.91709 -0.91250 -0.88194 -0.85965 -0.85119 -0.79889 -0.79209 -0.77243 -0.76192 -0.74947 -0.70056 -0.66558 -0.64188 -0.63488 -0.63301 -0.61765 -0.61279 -0.58875 -0.56271 -0.55397 -0.54478 -0.52521 -0.51400 -0.50604 -0.50039 -0.48377 -0.47691 -0.47558 -0.47016 -0.46358 -0.45438 -0.45045 -0.44478 -0.43970 -0.42539 -0.42206 -0.41862 -0.41032 -0.39754 -0.38661 -0.38271 -0.37805 -0.36420 -0.35883 -0.34968 -0.33696 -0.33363 -0.31496 -0.29778 -0.28593 -0.28371 -0.27822 -0.27366 -0.27110 -0.25653 -0.04939 -0.04721 -0.03545 -0.02566 -0.01534 -0.01236 -0.00779 0.00567 0.01092 0.01509 0.01671 0.02357 0.02424 0.02891 0.03165 0.03639 0.03672 0.04147 0.04836 0.05286 0.05728 0.06000 0.06158 0.06613 0.06652 0.07042 0.07412 0.07854 0.08324 0.08783 0.09236 0.09388 0.09780 0.09945 0.10358 0.10706 0.11414 0.11560 0.11835 0.12239 0.12503 0.12771 0.13162 0.13481 0.13620 0.13714 0.14075 0.14491 0.14712 0.14845 0.15203 0.15445 0.15875 0.16167 0.16391 0.16752 0.16884 0.17267 0.17418 0.17848 0.17987 0.18263 0.18581 0.18705 0.18932 0.19292 0.19435 0.19524 0.19881 0.20113 0.20427 0.20799 0.20943 0.21135 0.21460 0.21581 0.21990 0.22119 0.22357 0.22795 0.22873 0.23363 0.23385 0.23650 0.24071 0.24201 0.24566 0.24910 0.25543 0.25572 0.25900 0.26087 0.26524 0.26682 0.26932 0.27408 0.28001 0.28208 0.28462 0.28533 0.29117 0.29223 0.29553 0.29672 0.29992 0.30742 0.31050 0.32108 0.32286 0.32506 0.32942 0.33508 0.33833 0.34137 0.34399 0.34612 0.34797 0.35082 0.35617 0.35774 0.36177 0.36504 0.36878 0.37507 0.38025 0.38116 0.38395 0.38662 0.39546 0.39611 0.40019 0.40851 0.40958 0.41438 0.42298 0.42857 0.42910 0.43449 0.43567 0.44141 0.44512 0.44703 0.45093 0.45428 0.45637 0.46077 0.46542 0.46893 0.47410 0.47533 0.48274 0.48408 0.48776 0.49051 0.49528 0.49881 0.50652 0.51093 0.51158 0.51637 0.51845 0.52161 0.52785 0.53046 0.53338 0.53571 0.53991 0.54207 0.54604 0.54958 0.55551 0.55864 0.56025 0.56204 0.56339 0.56562 0.57281 0.57424 0.57826 0.58355 0.58626 0.58827 0.59501 0.59636 0.59970 0.60056 0.60695 0.60986 0.61304 0.61485 0.61993 0.62456 0.62806 0.63409 0.63846 0.63991 0.64581 0.64828 0.65823 0.66666 0.66906 0.67247 0.67875 0.68259 0.68743 0.69521 0.69692 0.70245 0.70356 0.70957 0.71621 0.71874 0.72334 0.72698 0.73179 0.73673 0.73921 0.74307 0.75077 0.75174 0.75640 0.75961 0.76322 0.76666 0.77487 0.78684 0.78809 0.79314 0.79754 0.79869 0.80117 0.81524 0.81601 0.82021 0.83039 0.83232 0.83528 0.84394 0.84678 0.85302 0.86398 0.86565 0.87161 0.87517 0.88005 0.89491 0.90228 0.91065 0.91209 0.91525 0.92426 0.93445 0.93480 0.93923 0.95074 0.95406 0.96132 0.96691 0.97008 0.98139 0.98517 0.99483 0.99982 1.00712 1.01034 1.01702 1.02195 1.03072 1.03634 1.04201 1.04802 1.05365 1.05614 1.06292 1.06711 1.07261 1.07848 1.08273 1.08482 1.09561 1.09715 1.10151 1.11180 1.11536 1.12297 1.12759 1.13182 1.14220 1.14447 1.15019 1.15406 1.15682 1.16412 1.16618 1.16714 1.16866 1.17702 1.18301 1.18871 1.19401 1.19732 1.20586 1.20840 1.21531 1.21809 1.22059 1.22219 1.22560 1.23035 1.23115 1.23398 1.24028 1.24495 1.24718 1.25250 1.25670 1.26514 1.26892 1.27177 1.27828 1.28456 1.28757 1.29059 1.29282 1.30184 1.31004 1.31194 1.31244 1.31943 1.32141 1.32491 1.32753 1.33045 1.33656 1.34198 1.34674 1.34715 1.35337 1.35969 1.36391 1.36877 1.37325 1.37716 1.38452 1.38555 1.39378 1.39908 1.40239 1.40698 1.41359 1.41709 1.42055 1.42613 1.43141 1.43680 1.44789 1.44822 1.46047 1.46627 1.47538 1.48240 1.48460 1.48538 1.49286 1.50133 1.50813 1.51848 1.51878 1.52559 1.53043 1.53788 1.54228 1.55447 1.56501 1.56687 1.57452 1.57682 1.58275 1.58889 1.59358 1.60098 1.61194 1.62335 1.62537 1.63331 1.63838 1.65666 1.66116 1.67485 1.67890 1.68408 1.68694 1.69509 1.70770 1.71381 1.71785 1.72826 1.73974 1.75076 1.75319 1.75477 1.77835 1.78790 1.79204 1.80026 1.81301 1.82443 1.83958 1.84992 1.85087 1.85573 1.87096 1.87740 1.88441 1.89049 1.89204 1.90792 1.91176 1.91770 1.92072 1.92709 1.94343 1.94752 1.96142 1.97366 1.97662 1.99173 1.99839 2.00523 2.01421 2.02144 2.02826 2.03489 2.04081 2.05775 2.05967 2.06681 2.07906 2.09254 2.10247 2.11474 2.12367 2.12980 2.13672 2.14022 2.15349 2.16827 2.17168 2.17746 2.18628 2.18930 2.20562 2.22463 2.22609 2.23620 2.24490 2.25262 2.26608 2.27602 2.29591 2.30753 2.31605 2.32694 2.33612 2.35335 2.36223 2.38032 2.38324 2.38999 2.39666 2.40477 2.40802 2.42253 2.43121 2.44004 2.44873 2.46102 2.46558 2.47845 2.49864 2.50609 2.51695 2.52755 2.53417 2.54876 2.57090 2.57545 2.59564 2.59929 2.61425 2.61744 2.63987 2.65341 2.66237 2.67134 2.67815 2.69313 2.70504 2.71579 2.73180 2.74727 2.75117 2.76051 2.76759 2.77284 2.78367 2.79712 2.80454 2.80907 2.81503 2.81843 2.82870 2.82991 2.84195 2.84924 2.85135 2.86016 2.86405 2.87489 2.88264 2.88340 2.88821 2.88894 2.89529 2.89647 2.89962 2.90683 2.91042 2.92727 2.93469 2.94127 2.96210 2.96590 2.98187 2.98503 2.99683 3.00041 3.00748 3.02373 3.03418 3.03817 3.04719 3.05764 3.06940 3.07831 3.08361 3.09500 3.09977 3.10206 3.12340 3.13073 3.14192 3.15082 3.16143 3.16645 3.17257 3.17612 3.18387 3.19875 3.20306 3.20601 3.21800 3.22061 3.23180 3.24199 3.25138 3.25656 3.26365 3.27516 3.28312 3.28787 3.29097 3.30164 3.30597 3.30921 3.31798 3.33112 3.33324 3.35027 3.35712 3.36801 3.37283 3.37434 3.38557 3.39624 3.40015 3.40810 3.41581 3.42634 3.43334 3.43926 3.44606 3.44855 3.46361 3.47420 3.48700 3.49343 3.49514 3.50013 3.51917 3.52573 3.53925 3.55192 3.55540 3.57048 3.57653 3.59000 3.60268 3.61090 3.61655 3.62844 3.63634 3.64696 3.64845 3.66378 3.67021 3.67988 3.69506 3.70525 3.71038 3.71544 3.73368 3.73910 3.74950 3.76474 3.77060 3.77783 3.79170 3.80377 3.82608 3.83144 3.83430 3.84900 3.85841 3.87685 3.88842 3.89923 3.90825 3.92493 3.93430 3.94368 3.96999 3.99330 4.00274 4.00465 4.01509 4.03757 4.05139 4.06199 4.07305 4.08655 4.09539 4.11187 4.13580 4.14468 4.15201 4.15695 4.16091 4.16586 4.18055 4.19107 4.20395 4.20995 4.22451 4.22526 4.23072 4.24234 4.25420 4.26686 4.29245 4.30020 4.30346 4.30673 4.31892 4.32497 4.33041 4.33648 4.34711 4.35324 4.36629 4.37567 4.38179 4.39134 4.40439 4.41086 4.42123 4.43692 4.44062 4.44940 4.45748 4.46433 4.47236 4.48702 4.49972 4.50965 4.51623 4.52959 4.54157 4.55463 4.56849 4.57491 4.60382 4.61944 4.63934 4.64464 4.64728 4.65934 4.66703 4.67792 4.68952 4.70016 4.70904 4.71315 4.72484 4.73380 4.74703 4.75707 4.77692 4.78024 4.82252 4.83563 4.84828 4.88915 4.90057 4.91405 4.93511 4.93727 4.94895 4.95768 4.97001 4.98807 5.01289 5.02243 5.03526 5.09308 5.12295 5.16285 5.17074 5.20391 5.21214 5.22629 5.25419 5.26272 5.27162 5.27855 5.28917 5.29863 5.33418 5.35519 5.37187 5.42162 5.44740 5.46079 5.52174 5.54638 5.64338 5.64759 5.71870 5.73297 5.79270 5.80486 5.80993 5.84205 5.85716 5.87141 5.88831 5.89426 5.91677 5.92073 5.92882 5.96393 5.99974 6.04358 6.06740 6.07518 6.14435 6.15503 6.17833 6.24282 6.37624 6.42791 6.45016 6.49187 6.53008 6.58732 6.62944 6.66032 6.68242 6.75016 6.75615 6.85127 6.87026 6.92693 7.07016 7.08718 7.09057 7.13107 7.13833 7.14239 7.15321 7.18751 7.18825 7.20251 7.24550 7.25404 7.26347 7.27309 7.28073 7.28344 7.29952 7.31529 7.32843 7.33342 7.34798 7.35782 7.36336 7.38434 7.39307 7.40119 7.41651 7.42370 7.43047 7.44615 7.45215 7.45518 7.46918 7.48601 7.50947 7.54201 7.56687 7.56814 7.58834 7.61144 7.61383 7.61982 7.63961 7.64225 7.65342 7.70181 7.72901 7.75322 7.81389 7.83749 7.84995 7.85117 7.85760 7.90473 7.90744 7.94310 7.95237 7.95518 7.95767 7.96897 7.98409 8.01220 8.01711 8.03169 8.05107 8.10329 8.11246 8.17109 8.21406 8.25652 8.26939 8.27456 8.31277 8.32840 8.34218 8.35701 8.41157 8.45128 8.47341 8.49648 8.52111 8.63991 8.77771 8.82648 8.94983 9.35808 9.38339 10.10134 10.19080 10.45241 10.50085 10.52874 10.55894 10.58109 10.67206 10.70956 10.79380 10.92221 10.99338 11.09570 11.29248 11.49216 12.28991 14.51552 14.54069 14.59634 14.79349 15.14119 19.33143 19.34853 19.38776 19.48244 19.74476 23.95913 24.07201 24.46020 24.53582 24.75842 24.91016 24.97451 24.97759 24.98161 25.00584 25.14688 25.34938 25.37916 25.39231 25.41774 25.76737 25.80765 26.19905 27.20913 28.39969 36.17579 36.22210 36.34213 50.35431 67.02291 216.12664 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 36 Cl F O N N N C C 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 H H -0.458329 -0.541505 -0.747257 -0.254271 -0.638834 -0.898714 1.109789 -0.024247 -0.324322 1.067830 0.271398 -0.527832 -0.205252 0.760132 -0.210539 -0.193337 -0.097614 0.489653 -0.553024 -0.180182 -0.140624 -0.270356 0.473386 0.154896 0.194741 0.155832 0.152818 0.159539 0.150360 0.149314 0.151732 0.220654 0.147799 0.139965 0.138693 0.177710 -0.00000 -5.0198 -1.1645 0.1976 5.1569 -134.1773 -151.7438 -138.2473 -6.9055 1.1634 3.0716 7.2122 -10.3543 3.1422 -6.9055 1.1634 3.0716 -109.0114 -62.2242 7.4313 -35.0541 26.8724 -9.4796 18.5834 -12.5335 -11.2970 -12.3177 -6615.6622 -3275.4797 -954.2576 36.3123 87.7709 -182.5148 -1.5255 42.8844 36.4689 -1760.9531 -1249.6063 -617.5411 22.8685 -89.8903 -32.0820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-10T00:00:00.000 0 Single Point epoxiconazole_RS CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5052487 RMSD=6.080e-09 Dipole=-1.5052781,1.0348187,0.8829732 Quadrupole=6.5431901,-2.6697012,-3.8734889,-2.4138088,-1.6532681,-6.1664473 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1859971629 1.03615403 3.0680725918 0 5.5030050923 -0.7300661042 0.4703168677 0 -0.298133674 1.3147968406 -1.2473328712 0 -0.3901224744 -1.7794126777 -1.5973483274 0 0.1977844294 -2.9909179212 -1.4219407221 0 0.1767843617 -2.4257775596 -3.6145117104 0 0.0323319339 0.2621552565 -0.3165000229 0 -0.5826989628 1.529596149 0.1397442192 0 -0.8310393905 -0.9791826769 -0.4646148345 0 1.4950486517 0.0194537559 -0.1018255217 0 -2.0153262671 1.6499389972 0.5370844569 0 1.9305745335 -0.6416826841 1.0503960331 0 2.4272892697 0.4246922465 -1.0571819766 0 -2.4044692163 1.4627173758 1.8659970523 0 -3.0017266993 1.9609655666 -0.4020736146 0 3.2831501798 -0.8957483886 1.2517695394 0 3.7852667957 0.1733344578 -0.871477719 0 -0.3847248574 -1.4589862057 -2.9109461508 0 -3.7311460141 1.5842800652 2.2637848117 0 -4.3349187996 2.0865473434 -0.0207310201 0 4.1840968426 -0.4826518195 0.2812770038 0 -4.6985492711 1.8994828552 1.3117707725 0 0.5149101179 -3.3358942041 -2.6591465651 0 0.0931091693 2.2287081355 0.6293275947 0 -1.8756039389 -0.6988445527 -0.6006532745 0 -0.7489782376 -1.6125492935 0.4177672371 0 1.213273785 -0.9566453668 1.7997325652 0 2.0857474883 0.9391387001 -1.9463653799 0 -2.7021867762 2.0984190827 -1.4340033053 0 3.6429561471 -1.4036147546 2.1374190766 0 4.5253358194 0.4736445856 -1.6022876821 0 -0.7841178087 -0.5290349031 -3.284844169 0 -3.9978622433 1.4278360465 3.3011202281 0 -5.0873065674 2.3303861534 -0.7613159803 0 -5.7342902278 1.9946594247 1.6158052004 0 1.0024380582 -4.2732383906 -2.8786217354