Gaussian 16 GINC-GUADALIX ALCAMI Optimization Benzpyrimoxan CONF4 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 88 88 618 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H15F3N2O3)] C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.17800959999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.312,1.1591,-1.7748;-4.8527,2.1056,.0733;-5.6647,.1733,-.4225;4.4952,.5896,-.5365;2.4807,1.3773,.2743;1.2737,-1.0796,1.4764;.9039,-2.4755,-.2975;2.266,-2.357,-2.2213;3.3676,.2965,.2223;4.3327,2.9042,.1201;5.2233,1.6786,-.0102;3.0764,2.506,.8782;2.6488,-.8603,-.4034;1.5842,-1.4932,.2493;2.9415,-1.3562,-1.6569;.0478,-1.5207,2.0367;-1.1448,-.8923,1.3671;-2.3422,-1.587,1.2847;-1.079,.3992,.853;-3.3886,.274,.1899;-3.4623,-1.0103,.7059;-2.1898,.9747,.2652;1.2782,-2.8571,-1.511;-4.5604,.9223,-.481;3.6817,.0414,1.2534;4.861,3.7029,.6455;4.0652,3.2791,-.8703;5.6401,1.4134,.9732;6.0606,1.8552,-.6851;2.3307,3.3012,.8735;3.3244,2.2901,1.9289;.1002,-1.2105,3.0817;-.0283,-2.6096,2.0097;3.7525,-.9348,-2.2366;-2.4046,-2.5996,1.6636;-.1504,.9537,.8874;-4.3807,-1.5776,.6509;-2.113,1.9759,-.1383;.7089,-3.6651,-1.9564; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461671/Gau-68348.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461671/" chk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF4 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 37 38 39 19 19 19 16 16 16 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3386 1.339 1.3356 1.3904 1.4117 1.3991 1.412 1.3317 1.4182 1.314 1.326 1.3328 1.3154 1.4988 1.1076 1.5207 1.5204 1.0923 1.0923 1.1005 1.0899 1.0901 1.1009 1.3999 1.3795 1.0824 1.5052 1.0913 1.0919 1.3868 1.3916 1.3865 1.083 1.3822 1.0822 1.386 1.3906 1.4979 1.0808 1.0822 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 112.1721 111.4687 117.9684 116.7319 115.9362 111.8079 108.8958 109.0648 107.9196 108.85 110.2964 108.3944 110.3208 110.0196 110.5689 109.8573 107.6805 110.587 110.0346 106.8772 109.8475 111.8637 107.5439 110.1611 107.0203 110.2729 111.8378 109.9403 107.539 121.2679 123.7164 114.9871 119.6683 117.8045 122.5231 123.1788 116.4448 120.3764 112.2868 104.3855 111.1419 110.2004 110.4921 108.093 120.0955 120.9546 118.9298 120.9349 119.8269 119.2326 120.3653 120.2896 119.3273 119.5126 121.7459 118.7246 119.8545 119.3051 120.8343 120.3997 119.1238 120.4762 126.6361 116.2437 117.1201 106.5141 107.1577 111.3645 107.274 111.5838 112.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.5287 179.6879 -59.9006 -56.0215 65.513 -178.0044 -61.4322 178.8331 59.1223 57.7525 179.5423 -63.7754 -13.0004 167.7184 -70.4582 170.1758 53.8845 -178.7855 0.4605 0.3682 -179.7487 0.3373 -179.6632 -0.7589 179.3589 170.8311 -11.213 -67.6108 110.3451 51.1817 -130.8624 51.4806 -70.1642 170.4854 172.677 51.0322 -68.3182 -68.6621 169.6931 50.3427 -52.4681 -171.3532 69.2575 -173.5113 67.6035 -51.7858 67.7758 -51.1094 -170.4986 -3.4114 177.3293 178.4644 -0.7949 -177.6971 2.3033 0.3753 -179.6242 149.3201 -32.3259 -94.7734 83.5807 24.6183 -157.0277 178.1347 -2.7364 -0.2525 178.8764 -178.6563 2.8843 -0.2834 -178.7428 0.5696 179.6788 -178.5644 0.5448 0.5027 -179.2947 178.9769 -0.8205 -0.3476 -179.4429 178.1363 -0.9591 -0.1839 179.6108 -178.7136 1.081 -115.5865 125.5324 4.8194 62.909 -55.9722 -176.6852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 642 A 618 A 984 642 2103.4931409028 39 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= 618 RedAO= T EigKep= 1.07D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.39D-07 NBFU= 616 Berny optimization. local minimum Step number 23 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00167 0.00473 0.00772 0.01193 0.01456 0.01624 0.01658 0.01766 0.02165 0.02220 0.02261 0.02267 0.02272 0.02275 0.02293 0.02322 0.02445 0.02501 0.02585 0.02700 0.02776 0.03655 0.03782 0.03952 0.04395 0.05129 0.05315 0.05932 0.06159 0.06243 0.06657 0.07016 0.07339 0.07744 0.08558 0.09996 0.10642 0.11456 0.11661 0.11780 0.11899 0.12699 0.13745 0.14222 0.14464 0.15289 0.15653 0.15982 0.16006 0.16020 0.16099 0.17955 0.19703 0.21971 0.22202 0.22594 0.22949 0.23292 0.23412 0.23747 0.24579 0.24709 0.24991 0.25102 0.25358 0.25737 0.26334 0.28100 0.29008 0.29515 0.30602 0.30787 0.32385 0.32824 0.33478 0.33622 0.33999 0.34556 0.34618 0.34663 0.34767 0.34819 0.34868 0.35463 0.35538 0.35645 0.35763 0.35844 0.35973 0.38284 0.40310 0.41038 0.43089 0.43314 0.44352 0.45166 0.46444 0.46899 0.47442 0.48004 0.48237 0.51815 0.55224 0.56287 0.57339 0.57847 0.58681 0.59992 0.62072 0.65673 -1.55627552e-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 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D92 D93 2.56842 2.55831 2.55871 2.66070 2.70685 2.68622 2.70764 2.54812 2.71663 2.50241 2.53035 2.54082 2.50841 2.83804 2.08526 2.88793 2.88716 2.06846 2.06593 2.08033 2.06001 2.06057 2.08049 2.65445 2.61635 2.04744 2.85950 2.06334 2.06187 2.64000 2.63979 2.62699 2.05046 2.63029 2.04802 2.63614 2.63401 2.83874 2.04608 2.04640 2.05176 1.94840 1.94377 2.06346 2.02948 2.01883 1.94958 1.91123 1.90646 1.87821 1.88806 1.93029 1.90112 1.92539 1.90891 1.92933 1.90736 1.89158 1.92636 1.90579 1.85145 1.92886 1.95824 1.89085 1.91887 1.85351 1.90863 1.95811 1.93167 1.89092 2.10708 2.15833 2.01650 2.09702 2.04663 2.13950 2.14657 2.04589 2.09072 1.95740 1.81330 1.92533 1.92709 1.93313 1.90368 2.08210 2.11634 2.08434 2.10532 2.09273 2.08512 2.09689 2.09390 2.09231 2.09735 2.09192 2.09266 2.08747 2.10135 2.09436 2.09493 2.09581 2.09242 2.21529 2.02588 2.04202 1.85751 1.85740 1.95257 1.86985 1.95984 1.95986 1.06144 3.14031 -1.02657 -0.98941 1.13425 -3.11468 -1.07019 3.11466 1.02863 1.00089 3.12300 -1.12332 -0.27492 2.87484 -1.32480 2.87705 0.83891 -3.11944 0.01354 0.00477 -3.13748 0.00772 -3.13160 -0.01520 3.12706 2.90446 -0.29367 -1.25632 1.82874 0.80261 -2.39552 0.91534 -1.19462 2.97617 3.03592 0.92597 -1.18643 -1.16829 3.00495 0.89255 -0.92206 -2.98046 1.18835 -3.04025 1.18454 -0.92984 1.16252 -0.89588 -3.01026 -0.07997 3.07001 3.11377 -0.01944 -3.07956 0.05970 0.00817 -3.13575 2.83940 -0.33331 -1.43053 1.67994 0.68006 -2.49265 3.10339 -0.04535 -0.00766 3.12678 -3.11099 0.04532 -0.00055 -3.12743 0.00597 -3.13799 -3.12851 0.01072 0.01038 -3.13791 3.13727 -0.01101 0.00394 -3.13530 3.09177 -0.04747 -0.01210 3.13617 -3.09991 0.04837 -1.55075 2.64504 0.53653 1.53723 -0.55016 -2.65868 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00003 -0.00003 -0.00006 -0.00004 -0.00007 -0.00007 -0.00010 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00007 -0.00010 -0.00007 -0.00010 -0.00008 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00001 0.00001 0.00006 0.00006 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00004 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00007 -0.00009 -0.00007 -0.00010 -0.00008 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00029 0.00030 0.00029 0.00024 0.00025 0.00024 2.56841 2.55830 2.55872 2.66067 2.70686 2.68625 2.70763 2.54812 2.71663 2.50242 2.53033 2.54080 2.50842 2.83803 2.08525 2.88792 2.88716 2.06846 2.06593 2.08032 2.06001 2.06057 2.08049 2.65444 2.61636 2.04744 2.85950 2.06334 2.06187 2.64000 2.63979 2.62699 2.05046 2.63029 2.04802 2.63613 2.63402 2.83873 2.04608 2.04639 2.05176 1.94839 1.94376 2.06346 2.02948 2.01883 1.94957 1.91125 1.90647 1.87820 1.88804 1.93030 1.90112 1.92539 1.90890 1.92933 1.90736 1.89158 1.92635 1.90579 1.85145 1.92887 1.95825 1.89085 1.91888 1.85351 1.90863 1.95811 1.93167 1.89091 2.10709 2.15833 2.01650 2.09702 2.04664 2.13949 2.14657 2.04589 2.09072 1.95741 1.81330 1.92532 1.92708 1.93313 1.90368 2.08209 2.11634 2.08434 2.10532 2.09273 2.08512 2.09688 2.09390 2.09231 2.09735 2.09190 2.09268 2.08747 2.10136 2.09436 2.09494 2.09582 2.09241 2.21529 2.02589 2.04201 1.85749 1.85740 1.95258 1.86985 1.95985 1.95985 1.06146 3.14032 -1.02653 -0.98943 1.13423 -3.11470 -1.07020 3.11465 1.02863 1.00088 3.12300 -1.12332 -0.27499 2.87481 -1.32481 2.87705 0.83891 -3.11942 0.01351 0.00479 -3.13750 0.00771 -3.13158 -0.01520 3.12709 2.90445 -0.29371 -1.25634 1.82869 0.80257 -2.39559 0.91534 -1.19460 2.97617 3.03593 0.92599 -1.18642 -1.16828 3.00497 0.89255 -0.92207 -2.98047 1.18835 -3.04026 1.18452 -0.92985 1.16251 -0.89590 -3.01026 -0.08002 3.06999 3.11374 -0.01943 -3.07953 0.05970 0.00818 -3.13578 2.83933 -0.33340 -1.43061 1.67985 0.67998 -2.49275 3.10339 -0.04536 -0.00765 3.12680 -3.11097 0.04531 -0.00056 -3.12746 0.00596 -3.13799 -3.12852 0.01072 0.01038 -3.13792 3.13730 -0.01100 0.00394 -3.13531 3.09172 -0.04753 -0.01210 3.13618 -3.09985 0.04843 -1.55045 2.64535 0.53682 1.53747 -0.54991 -2.65844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000542 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.367281e-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 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3591 1.3538 1.354 1.408 1.4324 1.4215 1.4328 1.3484 1.4376 1.3242 1.339 1.3445 1.3274 1.5018 1.1035 1.5282 1.5278 1.0946 1.0932 1.1009 1.0901 1.0904 1.1009 1.4047 1.3845 1.0835 1.5132 1.0919 1.0911 1.397 1.3969 1.3901 1.0851 1.3919 1.0838 1.395 1.3939 1.5022 1.0827 1.0829 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.6349 111.37 118.2277 116.2805 115.6705 111.7025 109.5056 109.2319 107.6138 108.1776 110.5974 108.9261 110.3165 109.3724 110.5422 109.2839 108.3796 110.3726 109.1939 106.0802 110.5158 112.199 108.3375 109.9434 106.1982 109.3563 112.1913 110.6767 108.3417 120.7271 123.6631 115.5372 120.1506 117.2635 122.5841 122.9894 117.2209 119.7896 112.1509 103.8947 110.313 110.414 110.7602 109.0729 119.2953 121.2573 119.4237 120.6258 119.9044 119.4685 120.1427 119.9715 119.8804 120.1695 119.8583 119.9005 119.6031 120.3987 119.9981 120.0308 120.0812 119.8868 126.9268 116.0742 116.999 106.4272 106.4212 111.8741 107.1343 112.2905 112.2915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 60.8159 179.9265 -58.818 -56.6891 64.9878 -178.4579 -61.3174 178.4569 58.9362 57.3467 178.935 -64.3616 -15.752 164.716 -75.9052 164.8427 48.0659 -178.7307 0.7756 0.2736 -179.7643 0.4423 -179.4272 -0.8709 179.1673 166.4131 -16.8261 -71.9819 104.7789 45.9862 -137.2531 52.4449 -68.4465 170.5218 173.9456 53.0542 -67.9775 -66.9378 172.1708 51.1391 -52.8301 -170.7678 68.0873 -174.1933 67.8691 -53.2758 66.6076 -51.3301 -172.4749 -4.5817 175.8986 178.406 -1.1137 -176.446 3.4203 0.4681 -179.6655 162.6857 -19.0971 -81.9635 96.2536 38.9643 -142.8185 177.8114 -2.5982 -0.4389 179.1515 -178.2463 2.5964 -0.0314 -179.1886 0.342 -179.7935 -179.2502 0.6143 0.5945 -179.7891 179.7526 -0.6311 0.2256 -179.6394 177.1453 -2.7198 -0.6933 179.6896 -177.6116 2.7712 -88.8512 151.5499 30.7408 88.0768 -31.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396564488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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4.126496 5.501132 5.344662 6.796491 6.657157 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.796,-.3792,-1.8754;4.5433,-2.2294,-.7648;5.8213,-.6498,.0211;-4.3965,-.6925,-.4031;-2.2055,-1.4019,.0209;-1.1695,1.0603,1.5247;-1.0193,2.6584,-.1453;-2.5021,2.5798,-2.0123;-3.18,-.3901,.2382;-3.9682,-3.0641,-.0815;-4.9615,-1.9148,.0855;-2.6354,-2.6628,.5485;-2.6303,.8955,-.3098;-1.5849,1.5665,.346;-3.0516,1.4651,-1.4994;.0916,1.5076,2.0502;1.2649,.8784,1.331;2.5311,1.4561,1.4529;1.1126,-.2886,.5785;3.4762,-.291,.0933;3.6362,.8755,.8413;2.2148,-.8679,-.0436;-1.5095,3.1086,-1.3072;4.6542,-.8876,-.6229;-3.353,-.3064,1.3248;-4.3567,-3.9733,.3881;-3.8191,-3.2627,-1.1461;-5.2326,-1.79,1.1451;-5.8759,-2.0743,-.486;-1.8413,-3.3745,.3207;-2.7297,-2.5874,1.6428;.0689,1.1881,3.094;.1532,2.5963,2.0118;-3.8579,1.007,-2.0597;2.6559,2.3701,2.0241;.1322,-.7369,.4671;4.6164,1.3245,.941;2.095,-1.7707,-.6296;-1.0407,4.0017,-1.7089; 0.3787053 0.1202652 0.1056856 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 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= 618 RedAO= T EigKep= 1.01D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.83D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 -1.42359548e+00 -6.53287418e-01 1.51945403e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 8 7 7 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 1 1 0.002615383 0.003117096 -0.016353103 -0.003923602 0.014456877 0.006754772 -0.012306172 -0.008245894 0.000853422 0.006672356 -0.005128361 -0.009806020 -0.012369662 0.001328178 -0.001682384 0.006885864 0.007829470 0.008572788 -0.009494408 -0.005955379 0.005070153 0.002877066 -0.004167613 -0.011741387 -0.001658377 -0.011410587 0.004718694 0.001175087 0.004420591 -0.001239018 0.009206340 0.007177308 0.002654359 0.001015055 0.010997574 0.006030128 0.000660958 0.000231250 0.000642273 0.005634178 0.002237383 -0.002940411 0.007730392 0.006051640 -0.001861045 -0.008060786 -0.005051091 0.007610544 0.000700589 -0.000679726 0.001469222 -0.000758201 -0.004789986 0.002154530 0.004739391 0.003342005 -0.000042727 0.001065329 -0.000169424 0.000585781 -0.004855733 -0.004149020 0.000054890 0.000819380 0.005746170 -0.002327285 -0.005572960 -0.007968441 -0.004346996 0.008905132 -0.007103843 0.006324913 -0.000977353 0.000599678 -0.000194360 0.000832710 0.000944300 0.001119789 -0.000795335 -0.000925319 -0.001099633 -0.000195214 -0.001528483 0.001027144 0.000222738 -0.000664994 -0.001008026 -0.001160999 -0.000057207 -0.000516725 -0.000393336 -0.001630419 0.000825351 0.000746348 0.000961865 0.000598110 0.000825531 -0.000095594 -0.000977362 0.001001028 0.001511859 0.000882294 0.000042773 -0.001274038 0.000361463 0.002246849 -0.000587510 0.000321852 -0.001888084 0.000800180 -0.000967221 -0.001351077 0.001065541 -0.000864292 -0.000859178 -0.001236036 -0.000664477 0.016353103 0.004928983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.82177289168 -1253.82177569275 -0.000002801069 -1253.82177569988 -0.000000007126 -1253.82177572163 -0.000000021754 -1253.82177572494 -0.000000003306 -1253.82177572497 -0.000000000035 -1253.82177572489 0.000000000077 -1253.82177572497 -0.000000000074 -1253.82177572 8 1.249225991124e+03 -7.121055684322e+03 2.527282423171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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) PT60840.100S 2024-08-23T12:15:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N 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 H H -0.061887 -0.067061 -0.147158 -0.118244 -0.039356 0.012266 -0.056869 -0.112937 -0.550821 -0.254605 -0.184032 -0.118041 0.137086 -0.111582 -0.214922 -0.315645 0.679899 -0.303934 -0.337536 -1.157794 -0.419056 0.417746 0.033198 1.008770 0.140262 0.154242 0.167474 0.141558 0.164288 0.167313 0.139949 0.182317 0.162972 0.150675 0.118448 0.182368 0.138014 0.135780 0.136856 -0.00000 -24.71423 -24.71412 -24.70897 -19.18214 -19.15089 -19.14909 -14.32860 -14.32029 -10.43132 -10.29598 -10.29405 -10.25050 -10.25048 -10.24019 -10.23900 -10.22911 -10.21058 -10.20772 -10.20460 -10.20133 -10.19957 -10.19681 -10.19071 -10.19042 -1.31798 -1.23239 -1.22694 -1.10921 -1.09822 -1.02925 -0.99639 -0.90013 -0.88976 -0.84134 -0.81583 -0.79509 -0.77254 -0.74813 -0.71100 -0.70504 -0.69821 -0.65580 -0.65333 -0.63984 -0.62194 -0.60250 -0.59636 -0.59408 -0.57805 -0.56335 -0.55695 -0.53282 -0.52073 -0.51564 -0.49900 -0.48557 -0.48164 -0.47967 -0.47648 -0.47287 -0.46830 -0.46480 -0.46060 -0.45286 -0.44760 -0.44106 -0.43811 -0.42949 -0.42412 -0.42055 -0.41661 -0.41559 -0.39265 -0.38581 -0.37970 -0.37569 -0.36549 -0.36239 -0.36072 -0.34425 -0.31450 -0.31374 -0.29686 -0.28839 -0.27876 -0.27519 -0.27393 -0.26985 -0.05139 -0.04317 -0.04043 -0.03118 -0.00697 0.00076 0.00674 0.01163 0.01671 0.02101 0.02556 0.03294 0.03534 0.03729 0.04366 0.04687 0.05112 0.05335 0.05466 0.06059 0.06250 0.06932 0.07466 0.07625 0.07822 0.08402 0.08773 0.09431 0.09585 0.09826 0.10035 0.10239 0.10509 0.10955 0.11671 0.11761 0.12273 0.12619 0.12732 0.13185 0.13489 0.13678 0.14044 0.14177 0.14538 0.14905 0.15162 0.15990 0.16073 0.16331 0.16651 0.16940 0.17194 0.17253 0.17519 0.18332 0.18413 0.18767 0.19161 0.19220 0.19412 0.19814 0.20055 0.20222 0.20461 0.20689 0.20763 0.21149 0.21450 0.21704 0.21808 0.22077 0.22463 0.22904 0.22994 0.23272 0.23546 0.23790 0.24122 0.24162 0.24576 0.24875 0.25074 0.25242 0.25429 0.25838 0.26221 0.26808 0.26971 0.27524 0.27860 0.27915 0.28156 0.28474 0.28581 0.29019 0.29153 0.29487 0.30123 0.30872 0.31006 0.31182 0.31427 0.31715 0.32122 0.32728 0.33779 0.34226 0.34396 0.34587 0.35271 0.35825 0.36227 0.36393 0.36703 0.37539 0.37775 0.37872 0.38695 0.39313 0.39740 0.39909 0.40286 0.40642 0.41501 0.41826 0.42644 0.43035 0.43874 0.44649 0.44787 0.45663 0.45992 0.46276 0.46679 0.47391 0.47656 0.48492 0.49357 0.50168 0.50456 0.51681 0.52046 0.52531 0.53616 0.53922 0.54655 0.54841 0.55829 0.56576 0.57178 0.57538 0.57710 0.58443 0.59301 0.59736 0.60075 0.61370 0.62005 0.62396 0.62589 0.63094 0.64010 0.64571 0.64847 0.66132 0.66545 0.67167 0.67408 0.67920 0.68081 0.68561 0.68760 0.69143 0.69822 0.70357 0.70816 0.71076 0.71984 0.72609 0.72919 0.73379 0.73779 0.74332 0.74897 0.75725 0.76254 0.77183 0.77733 0.78070 0.78699 0.79936 0.81996 0.83646 0.84408 0.84413 0.86247 0.87032 0.87512 0.88486 0.88989 0.90375 0.90861 0.91728 0.92287 0.93192 0.93597 0.93841 0.95484 0.96637 0.96940 0.98535 0.99626 0.99880 1.00858 1.01321 1.02277 1.02778 1.03154 1.03951 1.05058 1.05278 1.06987 1.08112 1.08488 1.09024 1.09395 1.10315 1.10912 1.12242 1.13285 1.14657 1.15420 1.16408 1.16698 1.17914 1.19028 1.21820 1.22993 1.24287 1.26263 1.27866 1.29772 1.30658 1.31497 1.32993 1.33718 1.34917 1.37185 1.37557 1.38137 1.39043 1.39998 1.40684 1.41323 1.41803 1.42953 1.43641 1.44216 1.44776 1.45633 1.46911 1.48136 1.49181 1.49443 1.49855 1.50477 1.51178 1.51242 1.51850 1.52211 1.52447 1.53791 1.54214 1.55501 1.55972 1.56134 1.57045 1.57438 1.58239 1.58741 1.58978 1.61091 1.61532 1.61814 1.62616 1.63260 1.63728 1.63929 1.65245 1.65963 1.67375 1.68469 1.69829 1.70152 1.70788 1.71280 1.71973 1.73479 1.73589 1.73771 1.75195 1.76577 1.77684 1.78020 1.78377 1.79735 1.80156 1.80637 1.80935 1.81809 1.83667 1.85625 1.86400 1.86854 1.88010 1.89993 1.91069 1.91180 1.91760 1.92286 1.92898 1.94496 1.95573 1.96849 1.97882 1.99069 1.99546 2.01153 2.01286 2.03331 2.04149 2.05561 2.06300 2.07973 2.09192 2.10495 2.12717 2.13113 2.13657 2.14343 2.15586 2.17236 2.17419 2.17923 2.18421 2.22653 2.23585 2.23951 2.27231 2.27646 2.28232 2.29210 2.30357 2.32573 2.34083 2.35250 2.37952 2.39579 2.40349 2.40785 2.42006 2.44340 2.44758 2.47275 2.49666 2.50540 2.52043 2.54677 2.56819 2.58018 2.58696 2.61293 2.62376 2.63423 2.66138 2.66853 2.67290 2.68100 2.69286 2.69808 2.71569 2.71952 2.73592 2.73710 2.74290 2.75859 2.76158 2.77510 2.78468 2.79087 2.80644 2.80901 2.82097 2.82654 2.83453 2.84555 2.84706 2.84945 2.85995 2.87827 2.88768 2.89966 2.90589 2.92005 2.93349 2.93777 2.94370 2.95330 2.95920 2.98471 2.99058 2.99482 2.99659 3.02029 3.03106 3.03241 3.06558 3.09022 3.09731 3.11265 3.13853 3.17774 3.18026 3.21257 3.23175 3.24768 3.25548 3.29417 3.31333 3.35202 3.35922 3.37791 3.40486 3.41521 3.44026 3.45686 3.49947 3.52242 3.59039 3.61321 3.64685 3.68110 3.69313 3.71926 3.74971 3.75148 3.75857 3.76013 3.76892 3.77693 3.78316 3.78782 3.79661 3.82266 3.85715 3.92176 3.92368 3.92769 3.95014 3.96145 3.96676 3.97301 4.00104 4.02023 4.05427 4.06233 4.11059 4.12788 4.15790 4.17147 4.17203 4.19813 4.21010 4.22898 4.29978 4.31485 4.34275 4.42045 4.54484 4.70331 4.84276 4.91047 4.93641 4.93853 5.09553 5.12983 5.14821 5.27128 5.37169 5.45051 5.46973 5.60379 5.75609 5.82810 6.32829 6.34108 6.37111 6.39271 6.39507 6.41524 6.47012 6.73167 6.74320 23.49754 23.63294 23.70145 23.78229 23.84965 23.86028 23.86335 23.90529 23.93486 23.94960 23.95659 23.96752 24.05444 24.08609 24.09361 24.17597 35.63554 35.67482 49.94100 49.94496 49.97005 66.75748 66.76992 66.81980 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 37 38 39 F F F O O O N N 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 H H -0.069042 -0.110062 -0.113305 -0.113432 -0.051692 0.002540 -0.051192 -0.107640 -0.659487 -0.249574 -0.197853 -0.110993 0.198440 -0.079469 -0.192902 -0.342344 0.509734 -0.325535 -0.349226 -1.128692 -0.122791 0.250626 0.028113 0.996751 0.148641 0.155984 0.170068 0.143281 0.165996 0.171096 0.143245 0.190555 0.183601 0.153895 0.124002 0.214861 0.143260 0.138616 0.141924 -0.00000 -1.33497659e+00 -7.10283532e-01 1.57995192e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3932 -1.8054 4.0158 5.5588 -145.5883 -131.0895 -140.1271 21.7218 -0.7209 5.3936 -6.6534 7.8455 -1.1921 21.7218 -0.7209 5.3936 -77.3118 -50.2806 12.9737 2.1629 -33.5366 39.4759 22.4355 -13.4461 11.8798 -2.0773 -9019.7430 -2504.2453 -1098.6820 376.7238 -30.7525 93.6191 34.0846 -107.6896 90.1574 -1829.6376 -1696.4759 -624.6490 50.9177 -60.2561 43.0298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1253.8217757 6.761E-9 3.221E-6 -3.8714843,5.6330104,-1.761526,16.2131612,2.1609433,-3.7906515 C01 [X(C16H15F3N2O3)] 1.3990543 0.5051363 1.603246 0.000001451 0.000004916 0.000003865 -0.000000084 -0.000006857 -0.000003294 -0.000000030 0.000000033 0.000001174 -0.000009399 -0.000003100 0.000000982 -0.000005131 0.000007174 -0.000000385 0.000002055 -0.000002451 -0.000002508 0.000004760 -0.000002336 -0.000007243 0.000003639 0.000005836 0.000003251 0.000013756 -0.000005576 -0.000004874 0.000000736 -0.000003348 0.000000865 0.000001494 0.000004826 0.000001346 -0.000000714 -0.000003408 -0.000002267 -0.000001102 0.000001785 0.000004930 -0.000001887 0.000004675 0.000003960 -0.000000959 -0.000008235 -0.000005038 -0.000001461 0.000000010 -0.000001164 -0.000000790 -0.000002154 0.000001616 0.000004025 0.000000929 0.000000428 -0.000002526 0.000002733 -0.000003625 -0.000005552 -0.000000135 0.000003924 0.000000374 0.000004137 -0.000003645 0.000007426 -0.000002630 0.000002230 -0.000007236 0.000001616 0.000006233 -0.000002285 0.000000127 -0.000001851 -0.000000805 0.000000280 0.000000566 -0.000000049 0.000000700 -0.000001193 0.000000269 0.000000174 -0.000000634 0.000000044 -0.000000565 -0.000000961 0.000000197 -0.000000997 -0.000000029 0.000000153 0.000000322 0.000000343 -0.000000069 0.000000402 -0.000000094 0.000000106 0.000000715 -0.000000206 0.000000288 -0.000000210 0.000000237 -0.000000314 0.000000485 -0.000000417 -0.000000719 0.000000365 0.000000463 0.000000465 0.000000802 0.000001296 -0.000000504 0.000000100 0.000001092 -0.000000396 -0.000000025 0.000000455 0.000000774 -0.000001118 0.000000171 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7024,.7224,-1.6419;-4.3605,2.4408,-.357;-5.6671,.8271,.3022;4.5316,.6137,-.4215;2.3768,1.3398,.1379;1.3027,-1.2322,1.4139;1.0564,-2.6456,-.4046;2.4903,-2.4195,-2.2976;3.3237,.2829,.2219;4.1887,2.9514,.1522;5.1486,1.7624,.1716;2.8611,2.5268,.7777;2.7184,-.9231,-.4373;1.6699,-1.6269,.1779;3.0891,-1.3798,-1.6907;.0424,-1.6939,1.9287;-1.1289,-.9602,1.3128;-2.4092,-1.51,1.4132;-.9593,.2729,.6786;-3.3338,.3943,.2672;-3.5111,-.8376,.8972;-2.0585,.9449,.1518;1.5005,-2.9884,-1.6204;-4.5107,1.0954,-.3491;3.523,.0832,1.2887;4.6187,3.7959,.6999;4.0176,3.2624,-.8818;5.4439,1.5217,1.2045;6.052,1.9529,-.4079;2.0845,3.2811,.6474;2.9822,2.3369,1.8554;.1034,-1.4839,2.9985;-.0552,-2.7707,1.7818;3.8943,-.8904,-2.2254;-2.5481,-2.4737,1.892;.0317,.7013,.584;-4.5022,-1.2656,.9801;-1.9255,1.8992,-.3426;.9926,-3.8215,-2.0966; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Benzpyrimoxan CONF4 gas EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7024,.7224,-1.6419;-4.3605,2.4408,-.357;-5.6671,.8271,.3022;4.5316,.6137,-.4215;2.3768,1.3398,.1379;1.3027,-1.2322,1.4139;1.0564,-2.6456,-.4046;2.4903,-2.4195,-2.2976;3.3237,.2829,.2219;4.1887,2.9514,.1522;5.1486,1.7624,.1716;2.8611,2.5268,.7777;2.7184,-.9231,-.4373;1.6699,-1.6269,.1779;3.0891,-1.3798,-1.6907;.0424,-1.6939,1.9287;-1.1289,-.9602,1.3128;-2.4092,-1.51,1.4132;-.9593,.2729,.6786;-3.3338,.3943,.2672;-3.5111,-.8376,.8972;-2.0585,.9449,.1518;1.5005,-2.9884,-1.6204;-4.5107,1.0954,-.3491;3.523,.0832,1.2887;4.6187,3.7959,.6999;4.0176,3.2624,-.8818;5.4439,1.5217,1.2045;6.052,1.9529,-.4079;2.0845,3.2811,.6474;2.9823,2.3369,1.8554;.1034,-1.4839,2.9985;-.0552,-2.7707,1.7818;3.8943,-.8904,-2.2254;-2.5481,-2.4737,1.892;.0317,.7013,.584;-4.5022,-1.2656,.9801;-1.9255,1.8992,-.3426;.9926,-3.8215,-2.0966; Optimization Benzpyrimoxan CONF4 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 37 38 39 19 19 19 16 16 16 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3591 1.3538 1.354 1.408 1.4324 1.4215 1.4328 1.3484 1.4376 1.3242 1.339 1.3445 1.3274 1.5018 1.1035 1.5282 1.5278 1.0946 1.0932 1.1009 1.0901 1.0904 1.1009 1.4047 1.3845 1.0835 1.5132 1.0919 1.0911 1.397 1.3969 1.3901 1.0851 1.3919 1.0838 1.395 1.3939 1.5022 1.0827 1.0829 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.6349 111.37 118.2277 116.2805 115.6705 111.7025 109.5056 109.2319 107.6138 108.1776 110.5974 108.9261 110.3165 109.3724 110.5422 109.2839 108.3796 110.3726 109.1939 106.0802 110.5158 112.199 108.3375 109.9434 106.1982 109.3563 112.1913 110.6767 108.3417 120.7271 123.6631 115.5372 120.1506 117.2635 122.5841 122.9894 117.2209 119.7896 112.1509 103.8947 110.313 110.414 110.7602 109.0729 119.2953 121.2573 119.4237 120.6258 119.9044 119.4685 120.1427 119.9715 119.8804 120.1695 119.8583 119.9005 119.6031 120.3987 119.9981 120.0308 120.0812 119.8868 126.9268 116.0742 116.999 106.4272 106.4212 111.8741 107.1343 112.2905 112.2915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D92 D93 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.8159 179.9265 -58.818 -56.6891 64.9878 -178.4579 -61.3174 178.4569 58.9362 57.3467 178.935 -64.3616 -15.752 164.716 -75.9052 164.8427 48.0659 -178.7307 0.7756 0.2736 -179.7643 0.4423 -179.4272 -0.8709 179.1673 166.4131 -16.8261 -71.9819 104.7789 45.9862 -137.2531 52.4449 -68.4465 170.5218 173.9456 53.0542 -67.9775 -66.9378 172.1708 51.1391 -52.8301 -170.7678 68.0873 -174.1933 67.8691 -53.2758 66.6076 -51.3301 -172.4749 -4.5817 175.8986 178.406 -1.1137 -176.446 3.4203 0.4681 -179.6655 162.6857 -19.0971 -81.9635 96.2536 38.9643 -142.8185 177.8114 -2.5982 -0.4389 179.1515 -178.2463 2.5964 -0.0314 -179.1886 0.342 -179.7935 -179.2502 0.6143 0.5945 -179.7891 179.7526 -0.6311 0.2256 -179.6394 177.1453 -2.7198 -0.6933 179.6896 -177.6116 2.7712 -88.8512 151.5499 30.7408 88.0768 -31.5221 -152.3313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00155 0.00376 0.00519 0.00936 0.00964 0.01308 0.01473 0.01607 0.01684 0.01756 0.01840 0.01960 0.02092 0.02162 0.02412 0.02560 0.02778 0.02828 0.02942 0.03026 0.03216 0.03481 0.04015 0.04033 0.04695 0.04839 0.05154 0.05740 0.06000 0.06266 0.06529 0.07190 0.07223 0.07536 0.08379 0.09497 0.09902 0.10156 0.10259 0.10965 0.11687 0.11721 0.11910 0.12050 0.12244 0.12516 0.12952 0.13000 0.13496 0.14294 0.14963 0.18476 0.19171 0.19180 0.19311 0.19965 0.20139 0.20316 0.20849 0.21121 0.21859 0.23105 0.23348 0.24168 0.24386 0.24855 0.25046 0.25876 0.26089 0.26396 0.26946 0.27068 0.29242 0.29580 0.30328 0.30388 0.31326 0.31896 0.32021 0.32549 0.33062 0.33285 0.33333 0.33659 0.34136 0.34255 0.34300 0.34318 0.35153 0.35339 0.35523 0.35645 0.35971 0.36036 0.36106 0.38082 0.38374 0.41218 0.41837 0.42457 0.44516 0.46226 0.46686 0.46917 0.50092 0.50248 0.50823 0.51322 0.53617 0.59562 Angle between quadratic step and forces= 80.95 degrees. 1 2 0.00010538 0.00000001 0.00000001 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 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D92 D93 2.56842 2.55831 2.55871 2.66070 2.70685 2.68622 2.70764 2.54812 2.71663 2.50241 2.53035 2.54082 2.50841 2.83804 2.08526 2.88793 2.88716 2.06846 2.06593 2.08033 2.06001 2.06057 2.08049 2.65445 2.61635 2.04744 2.85950 2.06334 2.06187 2.64000 2.63979 2.62699 2.05046 2.63029 2.04802 2.63614 2.63401 2.83874 2.04608 2.04640 2.05176 1.94840 1.94377 2.06346 2.02948 2.01883 1.94958 1.91123 1.90646 1.87821 1.88806 1.93029 1.90112 1.92539 1.90891 1.92933 1.90736 1.89158 1.92636 1.90579 1.85145 1.92886 1.95824 1.89085 1.91887 1.85351 1.90863 1.95811 1.93167 1.89092 2.10708 2.15833 2.01650 2.09702 2.04663 2.13950 2.14657 2.04589 2.09072 1.95740 1.81330 1.92533 1.92709 1.93313 1.90368 2.08210 2.11634 2.08434 2.10532 2.09273 2.08512 2.09689 2.09390 2.09231 2.09735 2.09192 2.09266 2.08747 2.10135 2.09436 2.09493 2.09581 2.09242 2.21529 2.02588 2.04202 1.85751 1.85740 1.95257 1.86985 1.95984 1.95986 1.06144 3.14031 -1.02657 -0.98941 1.13425 -3.11468 -1.07019 3.11466 1.02863 1.00089 3.12300 -1.12332 -0.27492 2.87484 -1.32480 2.87705 0.83891 -3.11944 0.01354 0.00477 -3.13748 0.00772 -3.13160 -0.01520 3.12706 2.90446 -0.29367 -1.25632 1.82874 0.80261 -2.39552 0.91534 -1.19462 2.97617 3.03592 0.92597 -1.18643 -1.16829 3.00495 0.89255 -0.92206 -2.98046 1.18835 -3.04025 1.18454 -0.92984 1.16252 -0.89588 -3.01026 -0.07997 3.07001 3.11377 -0.01944 -3.07956 0.05970 0.00817 -3.13575 2.83940 -0.33331 -1.43053 1.67994 0.68006 -2.49265 3.10339 -0.04535 -0.00766 3.12678 -3.11099 0.04532 -0.00055 -3.12743 0.00597 -3.13799 -3.12851 0.01072 0.01038 -3.13791 3.13727 -0.01101 0.00394 -3.13530 3.09177 -0.04747 -0.01210 3.13617 -3.09991 0.04837 -1.55075 2.64504 0.53653 1.53723 -0.55016 -2.65868 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00000 0.00000 0.00004 0.00005 0.00039 0.00039 0.00038 0.00034 0.00034 0.00033 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00000 0.00000 0.00004 0.00005 0.00039 0.00039 0.00038 0.00034 0.00034 0.00033 2.56841 2.55829 2.55872 2.66065 2.70687 2.68627 2.70762 2.54811 2.71663 2.50242 2.53033 2.54079 2.50843 2.83803 2.08526 2.88791 2.88717 2.06846 2.06594 2.08032 2.06001 2.06057 2.08049 2.65444 2.61636 2.04744 2.85949 2.06334 2.06187 2.64000 2.63980 2.62700 2.05046 2.63028 2.04802 2.63613 2.63402 2.83874 2.04608 2.04639 2.05176 1.94840 1.94376 2.06346 2.02949 2.01883 1.94957 1.91125 1.90648 1.87820 1.88803 1.93029 1.90112 1.92540 1.90890 1.92933 1.90736 1.89157 1.92635 1.90578 1.85144 1.92888 1.95826 1.89085 1.91888 1.85352 1.90863 1.95810 1.93167 1.89091 2.10709 2.15832 2.01650 2.09702 2.04665 2.13949 2.14657 2.04590 2.09071 1.95740 1.81330 1.92532 1.92708 1.93314 1.90368 2.08210 2.11634 2.08433 2.10532 2.09273 2.08511 2.09689 2.09389 2.09231 2.09735 2.09190 2.09269 2.08747 2.10135 2.09437 2.09494 2.09582 2.09241 2.21528 2.02589 2.04201 1.85749 1.85740 1.95258 1.86985 1.95985 1.95984 1.06147 3.14033 -1.02652 -0.98944 1.13422 -3.11471 -1.07020 3.11464 1.02863 1.00088 3.12299 -1.12334 -0.27495 2.87484 -1.32480 2.87705 0.83891 -3.11942 0.01353 0.00480 -3.13749 0.00772 -3.13158 -0.01522 3.12708 2.90449 -0.29365 -1.25629 1.82876 0.80260 -2.39553 0.91534 -1.19460 2.97616 3.03594 0.92600 -1.18642 -1.16828 3.00497 0.89255 -0.92207 -2.98048 1.18835 -3.04027 1.18451 -0.92985 1.16251 -0.89590 -3.01026 -0.08001 3.06999 3.11374 -0.01944 -3.07954 0.05970 0.00819 -3.13576 2.83936 -0.33336 -1.43059 1.67988 0.68001 -2.49271 3.10339 -0.04535 -0.00765 3.12679 -3.11098 0.04531 -0.00055 -3.12745 0.00596 -3.13798 -3.12852 0.01073 0.01038 -3.13791 3.13729 -0.01100 0.00394 -3.13531 3.09173 -0.04752 -0.01210 3.13617 -3.09986 0.04842 -1.55036 2.64544 0.53691 1.53757 -0.54982 -2.65835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000629 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.651320e-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 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3591 1.3538 1.354 1.408 1.4324 1.4215 1.4328 1.3484 1.4376 1.3242 1.339 1.3445 1.3274 1.5018 1.1035 1.5282 1.5278 1.0946 1.0932 1.1009 1.0901 1.0904 1.1009 1.4047 1.3845 1.0835 1.5132 1.0919 1.0911 1.397 1.3969 1.3901 1.0851 1.3919 1.0838 1.395 1.3939 1.5022 1.0827 1.0829 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.6349 111.37 118.2277 116.2805 115.6705 111.7025 109.5056 109.2319 107.6138 108.1776 110.5974 108.9261 110.3165 109.3724 110.5422 109.2839 108.3796 110.3726 109.1939 106.0802 110.5158 112.199 108.3375 109.9434 106.1982 109.3563 112.1913 110.6767 108.3417 120.7271 123.6631 115.5372 120.1506 117.2635 122.5841 122.9894 117.2209 119.7896 112.1509 103.8947 110.313 110.414 110.7602 109.0729 119.2953 121.2573 119.4237 120.6258 119.9044 119.4685 120.1427 119.9715 119.8804 120.1695 119.8583 119.9005 119.6031 120.3987 119.9981 120.0308 120.0812 119.8868 126.9268 116.0742 116.999 106.4272 106.4212 111.8741 107.1343 112.2905 112.2915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 60.8159 179.9265 -58.818 -56.6891 64.9878 -178.4579 -61.3174 178.4569 58.9362 57.3467 178.935 -64.3616 -15.752 164.716 -75.9052 164.8427 48.0659 -178.7307 0.7756 0.2736 -179.7643 0.4423 -179.4272 -0.8709 179.1673 166.4131 -16.8261 -71.9819 104.7789 45.9862 -137.2531 52.4449 -68.4465 170.5218 173.9456 53.0542 -67.9775 -66.9378 172.1708 51.1391 -52.8301 -170.7678 68.0873 -174.1933 67.8691 -53.2758 66.6076 -51.3301 -172.4749 -4.5817 175.8986 178.406 -1.1137 -176.446 3.4203 0.4681 -179.6655 162.6857 -19.0971 -81.9635 96.2536 38.9643 -142.8185 177.8114 -2.5982 -0.4389 179.1515 -178.2463 2.5964 -0.0314 -179.1886 0.342 -179.7935 -179.2502 0.6143 0.5945 -179.7891 179.7526 -0.6311 0.2256 -179.6394 177.1453 -2.7198 -0.6933 179.6896 -177.6116 2.7712 -88.8512 151.5499 30.7408 88.0768 -31.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2090.7655824040 39 39 39 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 -0.0400881017 0.000000 2.172733 0.000000 2.172816 2.178582 0.000000 9.314897 9.078069 10.226602 0.000000 7.325524 6.844559 8.061930 2.341631 0.000000 7.015638 6.978438 7.352201 4.147526 3.065437 0.000000 6.785156 7.430820 7.600345 4.764502 4.233329 2.316349 0.000000 7.876313 8.621015 9.156574 4.109362 4.480674 4.073747 2.385498 0.000000 8.251341 8.002385 9.007643 1.407980 1.421486 2.793014 3.756250 3.787519 0.000000 9.340160 8.579548 10.083315 2.431328 2.424988 5.236723 6.437998 6.142663 2.806030 0.000000 10.070307 9.547849 10.856845 1.432403 2.803993 5.030025 6.042169 5.536331 2.349751 1.528225 0.000000 8.143480 7.310670 8.708948 2.808676 1.432819 4.118623 5.604335 5.836165 2.357524 1.527821 2.486829 0.000000 7.695826 7.837863 8.598028 2.376969 2.359682 2.350871 2.393768 2.398296 1.501828 4.185830 3.672653 3.660391 0.000000 7.031129 7.293678 7.737514 3.683619 3.049978 1.348407 1.324220 2.725744 2.526730 5.225484 4.856751 4.362524 1.404673 0.000000 8.070170 8.477670 9.247271 2.768723 3.353634 3.584854 2.718049 1.344542 2.545095 4.833685 4.193178 4.626701 1.384513 2.359400 0.000000 6.411025 6.458052 6.449805 5.567945 4.226124 1.437578 2.716339 4.937685 4.193847 6.475124 6.411423 5.204260 3.654191 2.391341 4.741398 0.000000 4.932661 4.979799 4.981097 6.125847 4.354311 2.448824 3.250481 5.316288 4.749827 6.702558 6.936910 5.325886 4.226735 3.092797 5.194951 1.513181 0.000000 4.424471 4.748682 4.160526 7.486776 5.714356 3.722321 4.074952 6.213165 6.123768 8.063942 8.328876 6.669004 5.482809 4.263685 6.315251 2.512005 1.397030 0.000000 4.426865 4.164177 4.755239 5.610402 3.544060 2.814704 3.708652 5.292108 4.307315 5.827001 6.307282 4.436834 4.025017 3.282134 4.973307 2.536674 1.396919 2.412574 0.000000 2.371756 2.373210 2.373396 7.898534 5.789780 5.045525 5.382029 6.958126 6.658580 7.946090 8.592503 6.571517 6.233787 5.397206 6.945006 4.303508 2.790968 2.407156 2.412905 0.000000 3.209352 3.611481 2.788104 8.278359 6.323413 4.857536 5.081962 6.980457 6.958939 8.613921 9.070659 7.206858 6.371406 5.289934 7.110099 3.798027 2.421341 1.390145 2.791556 1.394985 0.000000 3.202659 2.792064 3.613662 6.623307 4.452883 4.198851 4.785886 6.165322 5.423239 6.561551 7.253318 5.205432 5.162863 4.529459 5.941098 3.812469 2.416915 2.782205 1.391890 1.393860 2.417271 0.000000 7.228167 8.088509 8.344410 4.858020 4.753185 3.511509 1.339004 1.327395 4.173706 6.756476 6.252159 6.166028 2.673655 2.262003 2.261870 4.049493 4.430690 5.164804 4.687443 6.194834 6.006755 5.592761 0.000000 1.359149 1.353802 1.354013 9.055460 6.909061 6.505529 6.707607 8.072571 7.897136 8.909360 9.696297 7.593578 7.506133 6.774143 8.104525 5.805189 4.292357 3.782874 3.787518 1.502195 2.507814 2.507386 7.377622 0.000000 8.755156 8.391360 9.272763 2.055136 2.053519 2.583703 4.049397 4.493474 1.103469 3.156130 2.590343 2.582648 2.153868 2.755363 3.347420 3.960084 4.767476 6.143677 4.527577 6.939393 7.104906 5.760881 4.689162 8.261180 0.000000 10.090248 9.142162 10.713124 3.375120 3.372631 6.065250 7.443325 7.221234 3.774462 1.094582 2.166833 2.169326 5.212836 6.194716 5.902761 7.251965 7.485373 8.834777 6.597480 8.660301 9.359652 7.281065 7.818838 9.578106 3.915507 0.000000 9.114058 8.434536 10.056125 2.737073 2.725481 5.730782 6.625755 6.051502 3.252198 1.093246 2.153843 2.152358 4.404984 5.526262 4.802736 6.947394 7.009428 8.327446 6.011762 7.974236 8.755355 6.584654 6.778918 8.815404 3.881072 1.774240 0.000000 10.568194 9.970353 11.169198 2.073770 3.252327 4.977660 6.261429 6.043260 2.644842 2.174073 1.100862 2.804102 4.012613 5.020984 4.727133 6.327786 7.026561 8.420574 6.544997 8.899267 9.265693 7.597794 6.623555 10.084122 2.401302 2.471291 3.068694 0.000000 10.894671 10.424051 11.794505 2.026109 3.765768 6.001613 6.789839 5.947611 3.260210 2.186931 1.090109 3.452135 4.402881 5.688646 4.640185 7.407727 7.937997 9.322055 7.291209 9.538265 10.047101 8.192085 6.826618 10.597686 3.573505 2.584270 2.465504 1.776330 0.000000 7.605866 6.576664 8.138132 3.774325 2.028207 4.644130 6.106486 6.429147 3.271921 2.186704 3.452724 1.090405 4.387857 4.947735 5.310288 5.528343 5.362525 6.613180 4.279607 6.151102 6.952493 4.782016 6.692564 7.019067 3.564604 2.586517 2.464854 3.832865 4.314979 0.000000 8.595976 7.669479 8.916486 3.248726 2.076229 3.969130 5.800158 6.333446 2.646468 2.175814 2.803255 1.100947 3.994213 4.499728 5.138068 4.989550 5.297777 6.637911 4.602281 6.796212 7.291062 5.499894 6.529613 7.908586 2.385901 2.478286 3.069326 2.673545 3.833217 1.776684 0.000000 7.035392 6.825651 6.775681 5.975442 4.617909 2.003170 3.720073 5.883994 4.604557 6.668111 6.632012 5.350016 4.354010 3.229533 5.559973 1.091874 2.152785 2.971030 3.098033 4.775155 4.230594 4.321658 5.054691 6.256967 4.131948 7.317680 7.273600 6.385401 7.668198 5.670776 4.918665 0.000000 6.746822 7.090121 6.828387 6.111241 5.051020 2.084743 2.455920 4.821217 4.814003 7.308099 7.086600 6.129912 4.003787 2.618470 4.886562 1.091097 2.156535 2.695705 3.361199 4.802103 4.057436 4.525018 3.747332 6.272105 4.603368 8.132383 7.751112 6.999823 8.025222 6.518319 5.942946 1.777997 0.000000 8.766124 9.095598 10.037922 2.433654 3.586344 4.480836 3.801261 2.077108 2.773375 4.527621 3.788950 4.665193 2.140390 3.356568 1.083458 5.721879 6.144600 7.304699 5.774450 7.753003 8.037073 6.667566 3.240035 8.837964 3.665347 5.571731 4.366531 4.470312 4.005427 5.378660 5.282108 6.481719 5.932224 0.000000 5.229246 5.700516 4.811568 8.062696 6.471053 4.074146 4.277473 6.552995 6.698254 8.822906 8.952249 7.450235 5.963704 4.631059 6.768296 2.705568 2.154186 1.085057 3.397124 3.388644 2.143347 3.867190 5.384569 4.649020 6.615113 9.596484 9.149042 8.961462 9.942146 7.491831 7.329932 3.038793 2.512962 7.808006 0.000000 5.231262 4.816862 5.707135 4.611758 2.471109 2.458188 3.637254 4.907976 3.338234 4.746631 5.242005 3.372763 3.301544 2.875631 4.341985 2.746952 2.153731 3.396384 1.083766 3.394244 3.875288 2.148240 4.542170 4.653961 3.614937 5.534527 4.959340 5.509089 6.228570 3.297455 3.605197 3.257351 3.673824 5.034564 4.294995 0.000000 3.296509 3.942763 2.489081 9.333110 7.403961 5.821242 5.892453 7.808395 8.013642 9.695431 10.146937 8.285033 7.366376 6.234540 8.048219 4.662346 3.403480 2.151299 3.874289 2.151423 1.082738 3.397668 6.764920 2.709426 8.143622 10.434999 9.826301 10.331737 11.121047 8.010487 8.352340 5.033261 4.762836 8.995476 2.471857 4.958016 0.000000 3.283899 2.494550 3.945253 6.584259 4.365016 4.828203 5.436043 6.478580 5.521299 6.223791 7.094028 4.955837 5.434996 5.062660 6.141185 4.684210 3.398617 3.865102 2.149658 2.149368 3.397255 1.082906 6.103978 2.707323 5.970261 6.892830 6.121176 7.539437 7.977963 4.355430 5.395228 5.169576 5.460601 6.722873 4.950068 2.474618 4.290062 0.000000 7.299757 8.420116 8.468473 5.916268 5.792075 4.373192 2.061499 2.061400 5.258916 7.819525 7.320989 7.214879 3.759325 3.232491 3.243775 4.651144 4.930699 5.406935 5.317487 6.486739 6.176589 6.089666 1.085745 7.583986 5.754159 8.887905 7.797964 7.698158 7.860878 7.692121 7.583105 5.675856 4.152595 4.126496 5.501132 5.344662 6.796491 6.657157 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.796,-.3792,-1.8754;4.5433,-2.2294,-.7648;5.8213,-.6498,.0211;-4.3965,-.6925,-.4031;-2.2055,-1.4019,.0209;-1.1695,1.0603,1.5247;-1.0193,2.6584,-.1453;-2.5021,2.5798,-2.0123;-3.18,-.3901,.2382;-3.9682,-3.0641,-.0815;-4.9615,-1.9148,.0855;-2.6354,-2.6628,.5485;-2.6303,.8955,-.3098;-1.5849,1.5665,.346;-3.0516,1.4651,-1.4994;.0916,1.5076,2.0502;1.2649,.8784,1.331;2.5311,1.4561,1.4529;1.1126,-.2886,.5785;3.4762,-.291,.0933;3.6362,.8755,.8413;2.2148,-.8679,-.0436;-1.5095,3.1086,-1.3072;4.6542,-.8876,-.6229;-3.353,-.3064,1.3248;-4.3567,-3.9733,.3881;-3.8191,-3.2627,-1.1461;-5.2326,-1.79,1.1451;-5.8759,-2.0743,-.486;-1.8413,-3.3745,.3207;-2.7297,-2.5874,1.6428;.0689,1.1881,3.094;.1532,2.5963,2.0118;-3.8579,1.007,-2.0597;2.6559,2.3701,2.0241;.1322,-.7369,.4671;4.6164,1.3245,.941;2.095,-1.7707,-.6296;-1.0407,4.0017,-1.7089; 0.3787053 0.1202652 0.1056856 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= 618 RedAO= T EigKep= 1.01D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.83D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82177572500 -1253.82177572 1 1.249225990091e+03 -7.121055690784e+03 2.527282430666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12092 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 770000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.35% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.04D+02 4.21D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 5.64D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 6.03D-01 6.15D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.97D-03 6.74D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 9.05D-06 2.83D-04. 115 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 1.32D-08 9.71D-06. 47 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.76D-11 2.63D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 2.29D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 750 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.902 13.017 206.641 8.256 0.121 176.102 322.131 25.055 309.514 12.064 7.203 293.275 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31129.100S 2024-08-23T13:22:32.000 -24.71423 -24.71412 -24.70897 -19.18214 -19.15089 -19.14909 -14.32860 -14.32029 -10.43132 -10.29598 -10.29405 -10.25050 -10.25048 -10.24019 -10.23900 -10.22911 -10.21058 -10.20772 -10.20460 -10.20133 -10.19957 -10.19681 -10.19071 -10.19042 -1.31798 -1.23239 -1.22694 -1.10921 -1.09822 -1.02925 -0.99639 -0.90013 -0.88976 -0.84134 -0.81583 -0.79509 -0.77254 -0.74813 -0.71100 -0.70504 -0.69821 -0.65580 -0.65333 -0.63984 -0.62194 -0.60250 -0.59636 -0.59408 -0.57805 -0.56335 -0.55695 -0.53282 -0.52073 -0.51564 -0.49900 -0.48557 -0.48164 -0.47967 -0.47648 -0.47287 -0.46830 -0.46480 -0.46060 -0.45286 -0.44760 -0.44106 -0.43811 -0.42949 -0.42412 -0.42055 -0.41661 -0.41559 -0.39265 -0.38581 -0.37970 -0.37569 -0.36549 -0.36239 -0.36072 -0.34425 -0.31450 -0.31374 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1.29772 1.30658 1.31497 1.32993 1.33718 1.34917 1.37185 1.37557 1.38137 1.39043 1.39998 1.40684 1.41323 1.41803 1.42953 1.43641 1.44216 1.44776 1.45633 1.46911 1.48136 1.49181 1.49443 1.49855 1.50477 1.51178 1.51242 1.51850 1.52211 1.52447 1.53791 1.54214 1.55501 1.55972 1.56134 1.57045 1.57438 1.58239 1.58741 1.58978 1.61091 1.61532 1.61814 1.62616 1.63260 1.63728 1.63929 1.65245 1.65963 1.67375 1.68469 1.69829 1.70152 1.70788 1.71280 1.71973 1.73479 1.73589 1.73771 1.75195 1.76577 1.77684 1.78020 1.78377 1.79735 1.80156 1.80637 1.80935 1.81809 1.83667 1.85625 1.86400 1.86854 1.88010 1.89993 1.91069 1.91180 1.91760 1.92286 1.92898 1.94496 1.95573 1.96849 1.97882 1.99069 1.99546 2.01153 2.01286 2.03331 2.04149 2.05561 2.06300 2.07973 2.09192 2.10495 2.12717 2.13113 2.13657 2.14343 2.15586 2.17236 2.17419 2.17923 2.18421 2.22653 2.23585 2.23951 2.27231 2.27646 2.28232 2.29210 2.30357 2.32573 2.34083 2.35250 2.37952 2.39579 2.40349 2.40785 2.42006 2.44340 2.44758 2.47275 2.49666 2.50540 2.52043 2.54677 2.56819 2.58018 2.58696 2.61293 2.62376 2.63423 2.66138 2.66853 2.67290 2.68100 2.69286 2.69808 2.71569 2.71952 2.73592 2.73710 2.74290 2.75859 2.76158 2.77510 2.78468 2.79087 2.80644 2.80901 2.82097 2.82654 2.83453 2.84555 2.84706 2.84945 2.85995 2.87827 2.88768 2.89966 2.90589 2.92005 2.93349 2.93777 2.94370 2.95330 2.95920 2.98471 2.99058 2.99482 2.99659 3.02029 3.03106 3.03241 3.06558 3.09022 3.09731 3.11265 3.13853 3.17774 3.18026 3.21257 3.23175 3.24768 3.25548 3.29417 3.31333 3.35202 3.35922 3.37791 3.40486 3.41521 3.44026 3.45686 3.49947 3.52242 3.59039 3.61321 3.64685 3.68110 3.69313 3.71926 3.74971 3.75148 3.75857 3.76013 3.76892 3.77693 3.78316 3.78782 3.79661 3.82266 3.85715 3.92176 3.92368 3.92769 3.95014 3.96145 3.96676 3.97301 4.00104 4.02023 4.05427 4.06233 4.11059 4.12788 4.15790 4.17147 4.17203 4.19813 4.21010 4.22898 4.29978 4.31485 4.34275 4.42045 4.54484 4.70331 4.84276 4.91047 4.93641 4.93853 5.09553 5.12983 5.14821 5.27128 5.37169 5.45051 5.46973 5.60379 5.75609 5.82810 6.32829 6.34108 6.37111 6.39271 6.39507 6.41524 6.47012 6.73167 6.74320 23.49754 23.63294 23.70145 23.78229 23.84965 23.86028 23.86335 23.90529 23.93486 23.94960 23.95659 23.96752 24.05444 24.08609 24.09361 24.17597 35.63554 35.67482 49.94100 49.94496 49.97005 66.75748 66.76992 66.81980 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 37 38 39 F F F O O O N N 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 H H -0.069042 -0.110062 -0.113304 -0.113432 -0.051692 0.002540 -0.051192 -0.107640 -0.659487 -0.249574 -0.197853 -0.110993 0.198440 -0.079469 -0.192902 -0.342344 0.509734 -0.325535 -0.349226 -1.128692 -0.122791 0.250626 0.028113 0.996751 0.148641 0.155984 0.170068 0.143281 0.165996 0.171096 0.143245 0.190555 0.183601 0.153895 0.124002 0.214861 0.143260 0.138616 0.141924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O N N C C C C C C C C C C C C C C C C -0.069042 -0.110062 -0.113304 -0.113432 -0.051692 0.002540 -0.051192 -0.107640 -0.510846 0.076478 0.111424 0.203348 0.198440 -0.079469 -0.039007 0.031812 0.509734 -0.201533 -0.134365 -1.128692 0.020470 0.389241 0.170036 0.996751 0.00000 -1.33497707e+00 -7.10283267e-01 1.57995344e+00 2.37902110e+02 1.30174782e+01 2.06640937e+02 8.25606220e+00 1.20918803e-01 1.76101588e+02 -2.2946 -1.4361 -0.0004 0.0006 0.0010 3.6026 11.5404 18.5611 26.9980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5139 18.5516 26.9966 43.7026 46.0311 75.2625 85.3385 96.8943 129.8322 171.1600 190.6000 209.8297 240.6688 265.2964 273.2684 299.3413 314.4284 338.9655 353.0132 376.9173 401.7931 414.1275 436.7211 459.4161 489.5622 495.3097 520.4469 551.6264 569.8487 591.4408 593.3968 621.5121 646.1595 649.3154 667.1603 694.2250 732.6911 747.9426 806.3677 823.9010 832.6699 844.8438 867.5481 872.7858 893.5904 909.3338 933.8876 952.5448 971.8794 975.8032 992.1391 1008.7506 1014.5694 1016.1534 1030.4033 1037.8240 1044.8929 1059.0159 1078.3795 1101.7924 1120.6522 1120.9169 1160.2492 1167.0985 1171.1688 1205.0208 1219.1236 1228.7607 1242.9996 1257.8165 1261.4077 1279.5418 1305.7257 1319.1532 1321.9308 1331.3401 1342.2940 1352.6441 1366.9136 1372.6127 1396.0844 1401.8230 1406.7437 1423.5869 1437.7227 1451.1987 1466.3275 1471.1984 1494.1320 1500.3982 1511.3480 1553.1419 1608.0329 1621.4146 1627.9505 1659.5992 2939.7098 2967.4264 2973.9178 3037.5389 3059.4667 3084.1432 3098.5780 3103.1868 3105.7135 3162.5075 3164.7329 3183.1075 3192.8335 3197.2007 3198.0884 15.7423 6.8119 6.9291 3.8691 4.4965 7.7155 4.3291 5.1948 7.3934 8.0495 5.9975 5.6825 5.2285 4.1624 3.8847 3.8098 4.6739 4.6032 2.2050 4.9718 7.3411 3.0308 5.6403 5.0980 5.3166 5.1028 2.6125 8.1133 11.6261 4.8249 3.7929 5.1678 6.2863 3.8847 5.7521 5.4195 3.6956 7.0181 6.6714 3.6310 4.2576 1.6911 3.1933 1.3376 4.3748 1.4787 2.7576 2.3866 1.9692 1.3399 3.3074 1.4076 1.6919 3.1546 4.5533 2.3373 3.7833 2.8894 3.7071 11.3507 4.9525 4.6345 3.3171 2.2656 1.7171 2.9404 2.1964 1.3539 1.2764 2.4380 1.6504 1.5307 1.1759 2.7754 4.2024 2.1068 2.3147 1.4270 1.2083 1.3322 1.5638 1.2400 1.3165 1.7555 2.4758 2.1343 1.5566 1.0977 1.5187 1.1002 1.1071 2.4177 6.9262 6.5172 6.8238 5.4695 1.0819 1.0717 1.0721 1.0599 1.0578 1.1023 1.0935 1.0953 1.1074 1.0895 1.0914 1.0894 1.0923 1.0932 1.0947 0.0012 0.0014 0.0030 0.0044 0.0056 0.0257 0.0186 0.0287 0.0734 0.1389 0.1284 0.1474 0.1784 0.1726 0.1709 0.2011 0.2723 0.3116 0.1619 0.4162 0.6983 0.3063 0.6338 0.6340 0.7508 0.7376 0.4169 1.4546 2.2244 0.9944 0.7869 1.1761 1.5464 0.9650 1.5085 1.5389 1.1689 2.3132 2.5558 1.4522 1.7392 0.7112 1.4160 0.6003 2.0582 0.7204 1.4170 1.2759 1.0959 0.7517 1.9181 0.8439 1.0261 1.9192 2.8483 1.4833 2.4337 1.9093 2.5400 8.1185 3.6645 3.4309 2.6310 1.8183 1.3877 2.5156 1.9234 1.2044 1.1619 2.2726 1.5472 1.4766 1.1812 2.8455 4.3268 2.2001 2.4573 1.5382 1.3302 1.4789 1.7957 1.4357 1.5350 2.0961 3.0152 2.6482 1.9719 1.3999 1.9975 1.4593 1.4899 3.4361 10.5521 10.0948 10.6551 8.8758 5.5086 5.5601 5.5863 5.7619 5.8339 6.1778 6.1855 6.2146 6.2933 6.4201 6.4401 6.5035 6.5608 6.5842 6.5966 0.0012 0.5101 0.0334 0.3454 0.4712 0.8472 0.4726 0.2768 1.9294 1.8584 0.0269 0.3589 0.7135 2.0055 3.3857 1.8801 7.6866 3.4278 4.5858 3.5392 3.4393 0.0373 15.0797 3.8682 4.1684 3.5857 0.3923 3.4616 0.4766 5.7087 6.0498 5.1309 1.7797 1.6669 9.6844 1.2217 4.2950 4.0715 8.2868 10.9495 7.4461 44.5793 6.7486 11.0025 33.2817 8.3367 39.2380 8.7689 11.3631 2.1525 62.3947 0.1934 10.1376 27.7708 158.8806 18.4018 89.9163 3.1998 115.6559 258.0379 89.7467 322.9114 61.0803 31.7472 42.4160 27.6198 5.8214 8.6815 2.7180 32.4858 3.4658 54.7361 29.3594 252.8349 178.5880 32.5565 45.4021 1.4500 1.6899 1.2488 69.1860 4.3302 26.8701 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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oldchk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF4 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 37 38 39 19 19 19 16 16 16 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 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2.804102 4.012613 5.020984 4.727133 6.327786 7.026561 8.420574 6.544997 8.899267 9.265693 7.597794 6.623555 10.084122 2.401302 2.471291 3.068694 0.000000 10.894671 10.424051 11.794505 2.026109 3.765768 6.001613 6.789839 5.947611 3.260210 2.186931 1.090109 3.452135 4.402881 5.688646 4.640185 7.407727 7.937997 9.322055 7.291209 9.538265 10.047101 8.192085 6.826618 10.597686 3.573505 2.584270 2.465504 1.776330 0.000000 7.605866 6.576664 8.138132 3.774325 2.028207 4.644130 6.106486 6.429147 3.271921 2.186704 3.452724 1.090405 4.387857 4.947735 5.310288 5.528343 5.362525 6.613180 4.279607 6.151102 6.952493 4.782016 6.692564 7.019067 3.564604 2.586517 2.464854 3.832865 4.314979 0.000000 8.595976 7.669479 8.916486 3.248726 2.076229 3.969130 5.800158 6.333446 2.646468 2.175814 2.803255 1.100947 3.994213 4.499728 5.138068 4.989550 5.297777 6.637911 4.602281 6.796212 7.291062 5.499894 6.529613 7.908586 2.385901 2.478286 3.069326 2.673545 3.833217 1.776684 0.000000 7.035392 6.825651 6.775681 5.975442 4.617909 2.003170 3.720073 5.883994 4.604557 6.668111 6.632012 5.350016 4.354010 3.229533 5.559973 1.091874 2.152785 2.971030 3.098033 4.775155 4.230594 4.321658 5.054691 6.256967 4.131948 7.317680 7.273600 6.385401 7.668198 5.670776 4.918665 0.000000 6.746822 7.090121 6.828387 6.111241 5.051020 2.084743 2.455920 4.821217 4.814003 7.308099 7.086600 6.129912 4.003787 2.618470 4.886562 1.091097 2.156535 2.695705 3.361199 4.802103 4.057436 4.525018 3.747332 6.272105 4.603368 8.132383 7.751112 6.999823 8.025222 6.518319 5.942946 1.777997 0.000000 8.766124 9.095598 10.037922 2.433654 3.586344 4.480836 3.801261 2.077108 2.773375 4.527621 3.788950 4.665193 2.140390 3.356568 1.083458 5.721879 6.144600 7.304699 5.774450 7.753003 8.037073 6.667566 3.240035 8.837964 3.665347 5.571731 4.366531 4.470312 4.005427 5.378660 5.282108 6.481719 5.932224 0.000000 5.229246 5.700516 4.811568 8.062696 6.471053 4.074146 4.277473 6.552995 6.698254 8.822906 8.952249 7.450235 5.963704 4.631059 6.768296 2.705568 2.154186 1.085057 3.397124 3.388644 2.143347 3.867190 5.384569 4.649020 6.615113 9.596484 9.149042 8.961462 9.942146 7.491831 7.329932 3.038793 2.512962 7.808006 0.000000 5.231262 4.816862 5.707135 4.611758 2.471109 2.458188 3.637254 4.907976 3.338234 4.746631 5.242005 3.372763 3.301544 2.875631 4.341985 2.746952 2.153731 3.396384 1.083766 3.394244 3.875288 2.148240 4.542170 4.653961 3.614937 5.534527 4.959340 5.509089 6.228570 3.297455 3.605197 3.257351 3.673824 5.034564 4.294995 0.000000 3.296509 3.942763 2.489081 9.333110 7.403961 5.821242 5.892453 7.808395 8.013642 9.695431 10.146937 8.285033 7.366376 6.234540 8.048219 4.662346 3.403480 2.151299 3.874289 2.151423 1.082738 3.397668 6.764920 2.709426 8.143622 10.434999 9.826301 10.331737 11.121047 8.010487 8.352340 5.033261 4.762836 8.995476 2.471857 4.958016 0.000000 3.283899 2.494550 3.945253 6.584259 4.365016 4.828203 5.436043 6.478580 5.521299 6.223791 7.094028 4.955837 5.434996 5.062660 6.141185 4.684210 3.398617 3.865102 2.149658 2.149368 3.397255 1.082906 6.103978 2.707323 5.970261 6.892830 6.121176 7.539437 7.977963 4.355430 5.395228 5.169576 5.460601 6.722873 4.950068 2.474618 4.290062 0.000000 7.299757 8.420116 8.468473 5.916268 5.792075 4.373192 2.061499 2.061400 5.258916 7.819525 7.320989 7.214879 3.759325 3.232491 3.243775 4.651144 4.930699 5.406935 5.317487 6.486739 6.176589 6.089666 1.085745 7.583986 5.754159 8.887905 7.797964 7.698158 7.860878 7.692121 7.583105 5.675856 4.152595 4.126496 5.501132 5.344662 6.796491 6.657157 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.796,-.3792,-1.8754;4.5433,-2.2294,-.7648;5.8213,-.6498,.0211;-4.3965,-.6925,-.4031;-2.2055,-1.4019,.0209;-1.1695,1.0603,1.5247;-1.0193,2.6584,-.1453;-2.5021,2.5798,-2.0123;-3.18,-.3901,.2382;-3.9682,-3.0641,-.0815;-4.9615,-1.9148,.0855;-2.6354,-2.6628,.5485;-2.6303,.8955,-.3098;-1.5849,1.5665,.346;-3.0516,1.4651,-1.4994;.0916,1.5076,2.0502;1.2649,.8784,1.331;2.5311,1.4561,1.4529;1.1126,-.2886,.5785;3.4762,-.291,.0933;3.6362,.8755,.8413;2.2148,-.8679,-.0436;-1.5095,3.1086,-1.3072;4.6542,-.8876,-.6229;-3.353,-.3064,1.3248;-4.3567,-3.9733,.3881;-3.8191,-3.2627,-1.1461;-5.2326,-1.79,1.1451;-5.8759,-2.0743,-.486;-1.8413,-3.3745,.3207;-2.7297,-2.5874,1.6428;.0689,1.1881,3.094;.1532,2.5963,2.0118;-3.8579,1.007,-2.0597;2.6559,2.3701,2.0241;.1322,-.7369,.4671;4.6164,1.3245,.941;2.095,-1.7707,-.6296;-1.0407,4.0017,-1.7089; 0.3787053 0.1202652 0.1056856 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= 618 RedAO= T EigKep= 1.01D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.83D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82177572493 -1253.82177572487 0.000000000064 -1253.82177572 2 1.249225990827e+03 -7.121055694741e+03 2.527282433887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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. PT372.500S 2024-08-23T13:23:19.000 -24.71423 -24.71412 -24.70897 -19.18214 -19.15089 -19.14909 -14.32860 -14.32029 -10.43132 -10.29598 -10.29405 -10.25050 -10.25048 -10.24019 -10.23900 -10.22911 -10.21058 -10.20772 -10.20460 -10.20133 -10.19957 -10.19681 -10.19071 -10.19042 -1.31798 -1.23239 -1.22694 -1.10921 -1.09822 -1.02925 -0.99639 -0.90013 -0.88976 -0.84134 -0.81583 -0.79509 -0.77254 -0.74813 -0.71100 -0.70504 -0.69821 -0.65580 -0.65333 -0.63984 -0.62194 -0.60250 -0.59636 -0.59408 -0.57805 -0.56335 -0.55695 -0.53282 -0.52073 -0.51564 -0.49900 -0.48557 -0.48164 -0.47967 -0.47648 -0.47287 -0.46830 -0.46480 -0.46060 -0.45286 -0.44760 -0.44106 -0.43811 -0.42949 -0.42412 -0.42055 -0.41661 -0.41559 -0.39265 -0.38581 -0.37970 -0.37569 -0.36549 -0.36239 -0.36072 -0.34425 -0.31450 -0.31374 -0.29686 -0.28839 -0.27876 -0.27519 -0.27393 -0.26985 -0.05139 -0.04317 -0.04043 -0.03118 -0.00697 0.00076 0.00674 0.01163 0.01671 0.02101 0.02556 0.03294 0.03534 0.03729 0.04366 0.04687 0.05112 0.05335 0.05466 0.06059 0.06250 0.06932 0.07466 0.07625 0.07822 0.08402 0.08773 0.09431 0.09585 0.09826 0.10035 0.10239 0.10509 0.10955 0.11671 0.11761 0.12273 0.12619 0.12732 0.13185 0.13489 0.13678 0.14044 0.14177 0.14538 0.14905 0.15162 0.15990 0.16073 0.16331 0.16651 0.16940 0.17194 0.17253 0.17519 0.18332 0.18413 0.18767 0.19161 0.19220 0.19412 0.19814 0.20055 0.20222 0.20461 0.20689 0.20763 0.21149 0.21450 0.21704 0.21808 0.22077 0.22463 0.22904 0.22994 0.23272 0.23546 0.23790 0.24122 0.24162 0.24576 0.24875 0.25074 0.25242 0.25429 0.25838 0.26221 0.26808 0.26971 0.27524 0.27860 0.27915 0.28156 0.28474 0.28581 0.29019 0.29153 0.29487 0.30123 0.30872 0.31006 0.31182 0.31427 0.31715 0.32122 0.32728 0.33779 0.34226 0.34396 0.34587 0.35271 0.35825 0.36227 0.36393 0.36703 0.37539 0.37775 0.37872 0.38695 0.39313 0.39740 0.39909 0.40286 0.40642 0.41501 0.41826 0.42644 0.43035 0.43874 0.44649 0.44787 0.45663 0.45992 0.46276 0.46679 0.47391 0.47656 0.48492 0.49357 0.50168 0.50456 0.51681 0.52046 0.52531 0.53616 0.53922 0.54655 0.54841 0.55829 0.56576 0.57178 0.57538 0.57710 0.58443 0.59301 0.59736 0.60075 0.61370 0.62005 0.62396 0.62589 0.63094 0.64010 0.64571 0.64847 0.66132 0.66545 0.67167 0.67408 0.67920 0.68081 0.68561 0.68760 0.69143 0.69822 0.70357 0.70816 0.71076 0.71984 0.72609 0.72919 0.73379 0.73779 0.74332 0.74897 0.75725 0.76254 0.77183 0.77733 0.78070 0.78699 0.79936 0.81996 0.83646 0.84408 0.84413 0.86247 0.87032 0.87512 0.88486 0.88989 0.90375 0.90861 0.91728 0.92287 0.93192 0.93597 0.93841 0.95484 0.96637 0.96940 0.98535 0.99626 0.99880 1.00858 1.01321 1.02277 1.02778 1.03154 1.03951 1.05058 1.05278 1.06987 1.08112 1.08488 1.09024 1.09395 1.10315 1.10912 1.12242 1.13285 1.14657 1.15420 1.16408 1.16698 1.17914 1.19028 1.21820 1.22993 1.24287 1.26263 1.27866 1.29772 1.30658 1.31497 1.32993 1.33718 1.34917 1.37185 1.37557 1.38137 1.39043 1.39998 1.40684 1.41323 1.41803 1.42953 1.43641 1.44216 1.44776 1.45633 1.46911 1.48136 1.49181 1.49443 1.49855 1.50477 1.51178 1.51242 1.51850 1.52211 1.52447 1.53791 1.54214 1.55501 1.55972 1.56134 1.57045 1.57438 1.58239 1.58741 1.58978 1.61091 1.61532 1.61814 1.62616 1.63260 1.63728 1.63929 1.65245 1.65963 1.67375 1.68469 1.69829 1.70152 1.70788 1.71280 1.71973 1.73479 1.73589 1.73771 1.75195 1.76577 1.77684 1.78020 1.78377 1.79735 1.80156 1.80637 1.80935 1.81809 1.83667 1.85625 1.86400 1.86854 1.88010 1.89993 1.91069 1.91180 1.91760 1.92286 1.92898 1.94496 1.95573 1.96849 1.97882 1.99069 1.99546 2.01153 2.01286 2.03331 2.04149 2.05561 2.06300 2.07973 2.09192 2.10495 2.12717 2.13113 2.13657 2.14343 2.15586 2.17236 2.17419 2.17923 2.18421 2.22653 2.23585 2.23951 2.27231 2.27646 2.28232 2.29210 2.30357 2.32573 2.34083 2.35250 2.37952 2.39579 2.40349 2.40785 2.42006 2.44340 2.44758 2.47275 2.49666 2.50540 2.52043 2.54677 2.56819 2.58018 2.58696 2.61293 2.62376 2.63423 2.66138 2.66853 2.67290 2.68100 2.69286 2.69808 2.71569 2.71952 2.73592 2.73710 2.74290 2.75859 2.76158 2.77510 2.78468 2.79087 2.80644 2.80901 2.82097 2.82654 2.83453 2.84555 2.84706 2.84945 2.85995 2.87827 2.88768 2.89966 2.90589 2.92005 2.93349 2.93777 2.94370 2.95330 2.95920 2.98471 2.99058 2.99482 2.99659 3.02029 3.03106 3.03241 3.06558 3.09022 3.09731 3.11265 3.13853 3.17774 3.18026 3.21257 3.23175 3.24768 3.25548 3.29417 3.31333 3.35202 3.35922 3.37791 3.40486 3.41521 3.44026 3.45686 3.49947 3.52242 3.59039 3.61321 3.64685 3.68110 3.69313 3.71926 3.74971 3.75148 3.75857 3.76013 3.76892 3.77693 3.78316 3.78782 3.79661 3.82266 3.85715 3.92176 3.92368 3.92769 3.95014 3.96145 3.96676 3.97301 4.00104 4.02023 4.05427 4.06233 4.11059 4.12788 4.15790 4.17147 4.17203 4.19813 4.21010 4.22898 4.29978 4.31485 4.34275 4.42045 4.54484 4.70331 4.84276 4.91047 4.93641 4.93853 5.09553 5.12983 5.14821 5.27128 5.37169 5.45051 5.46973 5.60379 5.75609 5.82810 6.32829 6.34108 6.37111 6.39271 6.39507 6.41524 6.47012 6.73167 6.74320 23.49754 23.63294 23.70145 23.78229 23.84965 23.86028 23.86335 23.90529 23.93486 23.94960 23.95659 23.96752 24.05444 24.08609 24.09361 24.17597 35.63554 35.67482 49.94100 49.94496 49.97005 66.75748 66.76992 66.81980 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 37 38 39 F F F O O O N N 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 H H -0.069042 -0.110062 -0.113305 -0.113432 -0.051692 0.002540 -0.051192 -0.107640 -0.659487 -0.249574 -0.197853 -0.110993 0.198440 -0.079469 -0.192902 -0.342344 0.509734 -0.325535 -0.349226 -1.128692 -0.122790 0.250626 0.028113 0.996751 0.148641 0.155984 0.170068 0.143281 0.165996 0.171096 0.143245 0.190555 0.183601 0.153895 0.124002 0.214861 0.143260 0.138616 0.141924 -0.00000 -3.3932 -1.8054 4.0158 5.5588 -145.5884 -131.0895 -140.1271 21.7218 -0.7209 5.3936 -6.6534 7.8455 -1.1921 21.7218 -0.7209 5.3936 -77.3118 -50.2806 12.9737 2.1629 -33.5366 39.4759 22.4356 -13.4461 11.8798 -2.0773 -9019.7431 -2504.2453 -1098.6820 376.7238 -30.7525 93.6191 34.0847 -107.6896 90.1574 -1829.6376 -1696.4759 -624.6490 50.9177 -60.2561 43.0298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8217757 RMSD=5.415e-09 Dipole=1.3990545,0.5051361,1.6032466 Quadrupole=-3.8714866,5.6330115,-1.7615249,16.2131628,2.1609448,-3.7906533 PG=C01 [X(C16H15F3N2O3)] 0 -4.7023509685 0.7224298448 -1.6419182047 0 -4.3604511089 2.4408471573 -0.3570389223 0 -5.6671169074 0.8270598241 0.3021522385 0 4.5316160372 0.6137395748 -0.4215335946 0 2.3768142287 1.339789762 0.1378540518 0 1.3027107745 -1.2321606012 1.4138934953 0 1.0564445749 -2.6456119408 -0.4046167802 0 2.4903399789 -2.4194771311 -2.2976060701 0 3.3237187285 0.2829373805 0.2218650692 0 4.1887411228 2.951398219 0.1521774029 0 5.1485772747 1.7623613274 0.1715972715 0 2.8611003297 2.5267988906 0.7777340019 0 2.7183609658 -0.9230884593 -0.4373235554 0 1.6699087749 -1.6268657411 0.1779424223 0 3.08905375 -1.3797778843 -1.6906779886 0 0.0424195241 -1.6939298439 1.9287398848 0 -1.1288607769 -0.9601798256 1.3127616763 0 -2.4092300683 -1.5099524304 1.413242285 0 -0.9593048141 0.2728758039 0.6785643073 0 -3.3337759267 0.394276685 0.2671513204 0 -3.5111263119 -0.8376116462 0.8972148265 0 -2.058507232 0.9449493484 0.1518479306 0 1.5005216561 -2.988406833 -1.6204375385 0 -4.510732936 1.095435789 -0.3490783939 0 3.5229677736 0.083246582 1.2886678597 0 4.6187349253 3.7959082906 0.6999154608 0 4.0175582377 3.2624090767 -0.8818219505 0 5.4438799981 1.5217369918 1.2044542769 0 6.0520470702 1.9528512407 -0.4078796374 0 2.0845192056 3.2810651458 0.6473995843 0 2.9822499466 2.3369041375 1.8553922326 0 0.1034021153 -1.4839359619 2.9984935767 0 -0.055165405 -2.770667839 1.7817562418 0 3.8943402503 -0.8904411287 -2.2254159548 0 -2.5480819466 -2.4737084225 1.8920366596 0 0.0316674606 0.7013387153 0.5840029062 0 -4.5022480526 -1.2655525967 0.9800759215 0 -1.9254684675 1.8991551348 -0.3425986108 0 0.992581605 -3.8215134302 -2.0966443383 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7024,.7224,-1.6419;-4.3605,2.4408,-.357;-5.6671,.8271,.3022;4.5316,.6137,-.4215;2.3768,1.3398,.1379;1.3027,-1.2322,1.4139;1.0564,-2.6456,-.4046;2.4903,-2.4195,-2.2976;3.3237,.2829,.2219;4.1887,2.9514,.1522;5.1486,1.7624,.1716;2.8611,2.5268,.7777;2.7184,-.9231,-.4373;1.6699,-1.6269,.1779;3.0891,-1.3798,-1.6907;.0424,-1.6939,1.9287;-1.1289,-.9602,1.3128;-2.4092,-1.51,1.4132;-.9593,.2729,.6786;-3.3338,.3943,.2672;-3.5111,-.8376,.8972;-2.0585,.9449,.1518;1.5005,-2.9884,-1.6204;-4.5107,1.0954,-.3491;3.523,.0832,1.2887;4.6187,3.7959,.6999;4.0176,3.2624,-.8818;5.4439,1.5217,1.2045;6.052,1.9529,-.4079;2.0845,3.2811,.6474;2.9823,2.3369,1.8554;.1034,-1.4839,2.9985;-.0552,-2.7707,1.7818;3.8943,-.8904,-2.2254;-2.5481,-2.4737,1.892;.0317,.7013,.584;-4.5022,-1.2656,.9801;-1.9255,1.8992,-.3426;.9926,-3.8215,-2.0966; oldchk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF4 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 37 38 39 19 19 19 16 16 16 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2090.7655824040 39 39 39 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 -0.0400881017 0.000000 2.172733 0.000000 2.172816 2.178582 0.000000 9.314897 9.078069 10.226602 0.000000 7.325524 6.844559 8.061930 2.341631 0.000000 7.015638 6.978438 7.352201 4.147526 3.065437 0.000000 6.785156 7.430820 7.600345 4.764502 4.233329 2.316349 0.000000 7.876313 8.621015 9.156574 4.109362 4.480674 4.073747 2.385498 0.000000 8.251341 8.002385 9.007643 1.407980 1.421486 2.793014 3.756250 3.787519 0.000000 9.340160 8.579548 10.083315 2.431328 2.424988 5.236723 6.437998 6.142663 2.806030 0.000000 10.070307 9.547849 10.856845 1.432403 2.803993 5.030025 6.042169 5.536331 2.349751 1.528225 0.000000 8.143480 7.310670 8.708948 2.808676 1.432819 4.118623 5.604335 5.836165 2.357524 1.527821 2.486829 0.000000 7.695826 7.837863 8.598028 2.376969 2.359682 2.350871 2.393768 2.398296 1.501828 4.185830 3.672653 3.660391 0.000000 7.031129 7.293678 7.737514 3.683619 3.049978 1.348407 1.324220 2.725744 2.526730 5.225484 4.856751 4.362524 1.404673 0.000000 8.070170 8.477670 9.247271 2.768723 3.353634 3.584854 2.718049 1.344542 2.545095 4.833685 4.193178 4.626701 1.384513 2.359400 0.000000 6.411025 6.458052 6.449805 5.567945 4.226124 1.437578 2.716339 4.937685 4.193847 6.475124 6.411423 5.204260 3.654191 2.391341 4.741398 0.000000 4.932661 4.979799 4.981097 6.125847 4.354311 2.448824 3.250481 5.316288 4.749827 6.702558 6.936910 5.325886 4.226735 3.092797 5.194951 1.513181 0.000000 4.424471 4.748682 4.160526 7.486776 5.714356 3.722321 4.074952 6.213165 6.123768 8.063942 8.328876 6.669004 5.482809 4.263685 6.315251 2.512005 1.397030 0.000000 4.426865 4.164177 4.755239 5.610402 3.544060 2.814704 3.708652 5.292108 4.307315 5.827001 6.307282 4.436834 4.025017 3.282134 4.973307 2.536674 1.396919 2.412574 0.000000 2.371756 2.373210 2.373396 7.898534 5.789780 5.045525 5.382029 6.958126 6.658580 7.946090 8.592503 6.571517 6.233787 5.397206 6.945006 4.303508 2.790968 2.407156 2.412905 0.000000 3.209352 3.611481 2.788104 8.278359 6.323413 4.857536 5.081962 6.980457 6.958939 8.613921 9.070659 7.206858 6.371406 5.289934 7.110099 3.798027 2.421341 1.390145 2.791556 1.394985 0.000000 3.202659 2.792064 3.613662 6.623307 4.452883 4.198851 4.785886 6.165322 5.423239 6.561551 7.253318 5.205432 5.162863 4.529459 5.941098 3.812469 2.416915 2.782205 1.391890 1.393860 2.417271 0.000000 7.228167 8.088509 8.344410 4.858020 4.753185 3.511509 1.339004 1.327395 4.173706 6.756476 6.252159 6.166028 2.673655 2.262003 2.261870 4.049493 4.430690 5.164804 4.687443 6.194834 6.006755 5.592761 0.000000 1.359149 1.353802 1.354013 9.055460 6.909061 6.505529 6.707607 8.072571 7.897136 8.909360 9.696297 7.593578 7.506133 6.774143 8.104525 5.805189 4.292357 3.782874 3.787518 1.502195 2.507814 2.507386 7.377622 0.000000 8.755156 8.391360 9.272763 2.055136 2.053519 2.583703 4.049397 4.493474 1.103469 3.156130 2.590343 2.582648 2.153868 2.755363 3.347420 3.960084 4.767476 6.143677 4.527577 6.939393 7.104906 5.760881 4.689162 8.261180 0.000000 10.090248 9.142162 10.713124 3.375120 3.372631 6.065250 7.443325 7.221234 3.774462 1.094582 2.166833 2.169326 5.212836 6.194716 5.902761 7.251965 7.485373 8.834777 6.597480 8.660301 9.359652 7.281065 7.818838 9.578106 3.915507 0.000000 9.114058 8.434536 10.056125 2.737073 2.725481 5.730782 6.625755 6.051502 3.252198 1.093246 2.153843 2.152358 4.404984 5.526262 4.802736 6.947394 7.009428 8.327446 6.011762 7.974236 8.755355 6.584654 6.778918 8.815404 3.881072 1.774240 0.000000 10.568194 9.970353 11.169198 2.073770 3.252327 4.977660 6.261429 6.043260 2.644842 2.174073 1.100862 2.804102 4.012613 5.020984 4.727133 6.327786 7.026561 8.420574 6.544997 8.899267 9.265693 7.597794 6.623555 10.084122 2.401302 2.471291 3.068694 0.000000 10.894671 10.424051 11.794505 2.026109 3.765768 6.001613 6.789839 5.947611 3.260210 2.186931 1.090109 3.452135 4.402881 5.688646 4.640185 7.407727 7.937997 9.322055 7.291209 9.538265 10.047101 8.192085 6.826618 10.597686 3.573505 2.584270 2.465504 1.776330 0.000000 7.605866 6.576664 8.138132 3.774325 2.028207 4.644130 6.106486 6.429147 3.271921 2.186704 3.452724 1.090405 4.387857 4.947735 5.310288 5.528343 5.362525 6.613180 4.279607 6.151102 6.952493 4.782016 6.692564 7.019067 3.564604 2.586517 2.464854 3.832865 4.314979 0.000000 8.595976 7.669479 8.916486 3.248726 2.076229 3.969130 5.800158 6.333446 2.646468 2.175814 2.803255 1.100947 3.994213 4.499728 5.138068 4.989550 5.297777 6.637911 4.602281 6.796212 7.291062 5.499894 6.529613 7.908586 2.385901 2.478286 3.069326 2.673545 3.833217 1.776684 0.000000 7.035392 6.825651 6.775681 5.975442 4.617909 2.003170 3.720073 5.883994 4.604557 6.668111 6.632012 5.350016 4.354010 3.229533 5.559973 1.091874 2.152785 2.971030 3.098033 4.775155 4.230594 4.321658 5.054691 6.256967 4.131948 7.317680 7.273600 6.385401 7.668198 5.670776 4.918665 0.000000 6.746822 7.090121 6.828387 6.111241 5.051020 2.084743 2.455920 4.821217 4.814003 7.308099 7.086600 6.129912 4.003787 2.618470 4.886562 1.091097 2.156535 2.695705 3.361199 4.802103 4.057436 4.525018 3.747332 6.272105 4.603368 8.132383 7.751112 6.999823 8.025222 6.518319 5.942946 1.777997 0.000000 8.766124 9.095598 10.037922 2.433654 3.586344 4.480836 3.801261 2.077108 2.773375 4.527621 3.788950 4.665193 2.140390 3.356568 1.083458 5.721879 6.144600 7.304699 5.774450 7.753003 8.037073 6.667566 3.240035 8.837964 3.665347 5.571731 4.366531 4.470312 4.005427 5.378660 5.282108 6.481719 5.932224 0.000000 5.229246 5.700516 4.811568 8.062696 6.471053 4.074146 4.277473 6.552995 6.698254 8.822906 8.952249 7.450235 5.963704 4.631059 6.768296 2.705568 2.154186 1.085057 3.397124 3.388644 2.143347 3.867190 5.384569 4.649020 6.615113 9.596484 9.149042 8.961462 9.942146 7.491831 7.329932 3.038793 2.512962 7.808006 0.000000 5.231262 4.816862 5.707135 4.611758 2.471109 2.458188 3.637254 4.907976 3.338234 4.746631 5.242005 3.372763 3.301544 2.875631 4.341985 2.746952 2.153731 3.396384 1.083766 3.394244 3.875288 2.148240 4.542170 4.653961 3.614937 5.534527 4.959340 5.509089 6.228570 3.297455 3.605197 3.257351 3.673824 5.034564 4.294995 0.000000 3.296509 3.942763 2.489081 9.333110 7.403961 5.821242 5.892453 7.808395 8.013642 9.695431 10.146937 8.285033 7.366376 6.234540 8.048219 4.662346 3.403480 2.151299 3.874289 2.151423 1.082738 3.397668 6.764920 2.709426 8.143622 10.434999 9.826301 10.331737 11.121047 8.010487 8.352340 5.033261 4.762836 8.995476 2.471857 4.958016 0.000000 3.283899 2.494550 3.945253 6.584259 4.365016 4.828203 5.436043 6.478580 5.521299 6.223791 7.094028 4.955837 5.434996 5.062660 6.141185 4.684210 3.398617 3.865102 2.149658 2.149368 3.397255 1.082906 6.103978 2.707323 5.970261 6.892830 6.121176 7.539437 7.977963 4.355430 5.395228 5.169576 5.460601 6.722873 4.950068 2.474618 4.290062 0.000000 7.299757 8.420116 8.468473 5.916268 5.792075 4.373192 2.061499 2.061400 5.258916 7.819525 7.320989 7.214879 3.759325 3.232491 3.243775 4.651144 4.930699 5.406935 5.317487 6.486739 6.176589 6.089666 1.085745 7.583986 5.754159 8.887905 7.797964 7.698158 7.860878 7.692121 7.583105 5.675856 4.152595 4.126496 5.501132 5.344662 6.796491 6.657157 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.796,-.3792,-1.8754;4.5433,-2.2294,-.7648;5.8213,-.6498,.0211;-4.3965,-.6925,-.4031;-2.2055,-1.4019,.0209;-1.1695,1.0603,1.5247;-1.0193,2.6584,-.1453;-2.5021,2.5798,-2.0123;-3.18,-.3901,.2382;-3.9682,-3.0641,-.0815;-4.9615,-1.9148,.0855;-2.6354,-2.6628,.5485;-2.6303,.8955,-.3098;-1.5849,1.5665,.346;-3.0516,1.4651,-1.4994;.0916,1.5076,2.0502;1.2649,.8784,1.331;2.5311,1.4561,1.4529;1.1126,-.2886,.5785;3.4762,-.291,.0933;3.6362,.8755,.8413;2.2148,-.8679,-.0436;-1.5095,3.1086,-1.3072;4.6542,-.8876,-.6229;-3.353,-.3064,1.3248;-4.3567,-3.9733,.3881;-3.8191,-3.2627,-1.1461;-5.2326,-1.79,1.1451;-5.8759,-2.0743,-.486;-1.8413,-3.3745,.3207;-2.7297,-2.5874,1.6428;.0689,1.1881,3.094;.1532,2.5963,2.0118;-3.8579,1.007,-2.0597;2.6559,2.3701,2.0241;.1322,-.7369,.4671;4.6164,1.3245,.941;2.095,-1.7707,-.6296;-1.0407,4.0017,-1.7089; 0.3787053 0.1202652 0.1056856 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= 618 RedAO= T EigKep= 1.01D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.83D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82177572493 -1253.82177572502 -0.000000000087 -1253.82177573 2 1.249225990827e+03 -7.121055694741e+03 2.527282433887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6483 266.73 0.0014 0.000 86 89 -0.19004 86 90 -0.10651 88 89 0.58139 88 90 0.31119 -1253.65095457 2 Singlet-A 4.9911 248.41 0.0028 0.000 86 91 -0.16011 86 92 0.12394 88 90 0.20484 88 91 0.53367 88 92 -0.34413 3 Singlet-A 5.2107 237.94 0.0020 0.000 85 89 0.34500 85 90 -0.28779 85 91 0.13513 86 89 -0.11656 86 90 0.17838 86 91 0.28109 86 92 0.23718 87 89 0.18000 87 91 0.14504 88 92 0.14035 4 Singlet-A 5.3364 232.34 0.0485 0.000 81 91 -0.13691 82 89 0.10636 85 89 -0.18740 86 89 -0.14812 86 90 -0.10147 87 89 0.55652 87 90 0.15104 88 89 -0.13227 5 Singlet-A 5.5395 223.82 0.0309 0.000 86 89 0.57435 86 90 0.23192 87 89 0.24338 88 89 0.20681 6 Singlet-A 5.5595 223.01 0.0106 0.000 87 90 -0.28993 88 89 -0.28074 88 90 0.52607 88 91 -0.17675 7 Singlet-A 5.6285 220.28 0.0035 0.000 85 89 0.12476 85 90 -0.12480 86 89 0.18579 86 90 -0.15173 87 89 -0.16041 87 90 0.54596 88 89 -0.10753 88 90 0.21588 8 Singlet-A 5.7120 217.06 0.0022 0.000 84 89 0.64990 84 90 0.23919 9 Singlet-A 5.7195 216.78 0.0029 0.000 85 89 0.51214 85 90 0.39991 85 91 -0.11591 86 90 -0.10187 86 91 -0.11386 87 89 0.13932 87 91 -0.10239 10 Singlet-A 5.7838 214.37 0.0858 0.000 81 89 0.12272 83 89 -0.11869 85 91 -0.17240 86 90 -0.11764 87 91 0.55035 87 92 0.11781 88 91 -0.14242 88 92 -0.19169 PT14547S 2024-08-23T13:54:00.000 -24.71423 -24.71412 -24.70897 -19.18214 -19.15089 -19.14909 -14.32860 -14.32029 -10.43132 -10.29598 -10.29405 -10.25050 -10.25048 -10.24019 -10.23900 -10.22911 -10.21058 -10.20772 -10.20460 -10.20133 -10.19957 -10.19681 -10.19071 -10.19042 -1.31798 -1.23239 -1.22694 -1.10921 -1.09822 -1.02925 -0.99639 -0.90013 -0.88976 -0.84134 -0.81583 -0.79509 -0.77254 -0.74813 -0.71100 -0.70504 -0.69821 -0.65580 -0.65333 -0.63984 -0.62194 -0.60250 -0.59636 -0.59408 -0.57805 -0.56335 -0.55695 -0.53282 -0.52073 -0.51564 -0.49900 -0.48557 -0.48164 -0.47967 -0.47648 -0.47287 -0.46830 -0.46480 -0.46060 -0.45286 -0.44760 -0.44106 -0.43811 -0.42949 -0.42412 -0.42055 -0.41661 -0.41559 -0.39265 -0.38581 -0.37970 -0.37569 -0.36549 -0.36239 -0.36072 -0.34425 -0.31450 -0.31374 -0.29686 -0.28839 -0.27876 -0.27519 -0.27393 -0.26985 -0.05139 -0.04317 -0.04043 -0.03118 -0.00697 0.00076 0.00674 0.01163 0.01671 0.02101 0.02556 0.03294 0.03534 0.03729 0.04366 0.04687 0.05112 0.05335 0.05466 0.06059 0.06250 0.06932 0.07466 0.07625 0.07822 0.08402 0.08773 0.09431 0.09585 0.09826 0.10035 0.10239 0.10509 0.10955 0.11671 0.11761 0.12273 0.12619 0.12732 0.13185 0.13489 0.13678 0.14044 0.14177 0.14538 0.14905 0.15162 0.15990 0.16073 0.16331 0.16651 0.16940 0.17194 0.17253 0.17519 0.18332 0.18413 0.18767 0.19161 0.19220 0.19412 0.19814 0.20055 0.20222 0.20461 0.20689 0.20763 0.21149 0.21450 0.21704 0.21808 0.22077 0.22463 0.22904 0.22994 0.23272 0.23546 0.23790 0.24122 0.24162 0.24576 0.24875 0.25074 0.25242 0.25429 0.25838 0.26221 0.26808 0.26971 0.27524 0.27860 0.27915 0.28156 0.28474 0.28581 0.29019 0.29153 0.29487 0.30123 0.30872 0.31006 0.31182 0.31427 0.31715 0.32122 0.32728 0.33779 0.34226 0.34396 0.34587 0.35271 0.35825 0.36227 0.36393 0.36703 0.37539 0.37775 0.37872 0.38695 0.39313 0.39740 0.39909 0.40286 0.40642 0.41501 0.41826 0.42644 0.43035 0.43874 0.44649 0.44787 0.45663 0.45992 0.46276 0.46679 0.47391 0.47656 0.48492 0.49357 0.50168 0.50456 0.51681 0.52046 0.52531 0.53616 0.53922 0.54655 0.54841 0.55829 0.56576 0.57178 0.57538 0.57710 0.58443 0.59301 0.59736 0.60075 0.61370 0.62005 0.62396 0.62589 0.63094 0.64010 0.64571 0.64847 0.66132 0.66545 0.67167 0.67408 0.67920 0.68081 0.68561 0.68760 0.69143 0.69822 0.70357 0.70816 0.71076 0.71984 0.72609 0.72919 0.73379 0.73779 0.74332 0.74897 0.75725 0.76254 0.77183 0.77733 0.78070 0.78699 0.79936 0.81996 0.83646 0.84408 0.84413 0.86247 0.87032 0.87512 0.88486 0.88989 0.90375 0.90861 0.91728 0.92287 0.93192 0.93597 0.93841 0.95484 0.96637 0.96940 0.98535 0.99626 0.99880 1.00858 1.01321 1.02277 1.02778 1.03154 1.03951 1.05058 1.05278 1.06987 1.08112 1.08488 1.09024 1.09395 1.10315 1.10912 1.12242 1.13285 1.14657 1.15420 1.16408 1.16698 1.17914 1.19028 1.21820 1.22993 1.24287 1.26263 1.27866 1.29772 1.30658 1.31497 1.32993 1.33718 1.34917 1.37185 1.37557 1.38137 1.39043 1.39998 1.40684 1.41323 1.41803 1.42953 1.43641 1.44216 1.44776 1.45633 1.46911 1.48136 1.49181 1.49443 1.49855 1.50477 1.51178 1.51242 1.51850 1.52211 1.52447 1.53791 1.54214 1.55501 1.55972 1.56134 1.57045 1.57438 1.58239 1.58741 1.58978 1.61091 1.61532 1.61814 1.62616 1.63260 1.63728 1.63929 1.65245 1.65963 1.67375 1.68469 1.69829 1.70152 1.70788 1.71280 1.71973 1.73479 1.73589 1.73771 1.75195 1.76577 1.77684 1.78020 1.78377 1.79735 1.80156 1.80637 1.80935 1.81809 1.83667 1.85625 1.86400 1.86854 1.88010 1.89993 1.91069 1.91180 1.91760 1.92286 1.92898 1.94496 1.95573 1.96849 1.97882 1.99069 1.99546 2.01153 2.01286 2.03331 2.04149 2.05561 2.06300 2.07973 2.09192 2.10495 2.12717 2.13113 2.13657 2.14343 2.15586 2.17236 2.17419 2.17923 2.18421 2.22653 2.23585 2.23951 2.27231 2.27646 2.28232 2.29210 2.30357 2.32573 2.34083 2.35250 2.37952 2.39579 2.40349 2.40785 2.42006 2.44340 2.44758 2.47275 2.49666 2.50540 2.52043 2.54677 2.56819 2.58018 2.58696 2.61293 2.62376 2.63423 2.66138 2.66853 2.67290 2.68100 2.69286 2.69808 2.71569 2.71952 2.73592 2.73710 2.74290 2.75859 2.76158 2.77510 2.78468 2.79087 2.80644 2.80901 2.82097 2.82654 2.83453 2.84555 2.84706 2.84945 2.85995 2.87827 2.88768 2.89966 2.90589 2.92005 2.93349 2.93777 2.94370 2.95330 2.95920 2.98471 2.99058 2.99482 2.99659 3.02029 3.03106 3.03241 3.06558 3.09022 3.09731 3.11265 3.13853 3.17774 3.18026 3.21257 3.23175 3.24768 3.25548 3.29417 3.31333 3.35202 3.35922 3.37791 3.40486 3.41521 3.44026 3.45686 3.49947 3.52242 3.59039 3.61321 3.64685 3.68110 3.69313 3.71926 3.74971 3.75148 3.75857 3.76013 3.76892 3.77693 3.78316 3.78782 3.79661 3.82266 3.85715 3.92176 3.92368 3.92769 3.95014 3.96145 3.96676 3.97301 4.00104 4.02023 4.05427 4.06233 4.11059 4.12788 4.15790 4.17147 4.17203 4.19813 4.21010 4.22898 4.29978 4.31485 4.34275 4.42045 4.54484 4.70331 4.84276 4.91047 4.93641 4.93853 5.09553 5.12983 5.14821 5.27128 5.37169 5.45051 5.46973 5.60379 5.75609 5.82810 6.32829 6.34108 6.37111 6.39271 6.39507 6.41524 6.47012 6.73167 6.74320 23.49754 23.63294 23.70145 23.78229 23.84965 23.86028 23.86335 23.90529 23.93486 23.94960 23.95659 23.96752 24.05444 24.08609 24.09361 24.17597 35.63554 35.67482 49.94100 49.94496 49.97005 66.75748 66.76992 66.81980 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 37 38 39 F F F O O O N N 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 H H -0.069042 -0.110062 -0.113305 -0.113432 -0.051692 0.002540 -0.051192 -0.107640 -0.659487 -0.249574 -0.197853 -0.110993 0.198440 -0.079469 -0.192902 -0.342344 0.509734 -0.325535 -0.349226 -1.128692 -0.122791 0.250626 0.028113 0.996751 0.148641 0.155984 0.170068 0.143281 0.165996 0.171096 0.143245 0.190555 0.183601 0.153895 0.124002 0.214861 0.143260 0.138616 0.141924 -0.00000 -3.3932 -1.8054 4.0158 5.5588 -145.5884 -131.0895 -140.1271 21.7218 -0.7209 5.3936 -6.6534 7.8455 -1.1921 21.7218 -0.7209 5.3936 -77.3118 -50.2806 12.9737 2.1629 -33.5366 39.4759 22.4356 -13.4461 11.8798 -2.0773 -9019.7431 -2504.2453 -1098.6820 376.7238 -30.7525 93.6191 34.0847 -107.6896 90.1574 -1829.6376 -1696.4759 -624.6490 50.9177 -60.2561 43.0298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum BenzpyrimoxanCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8217757 RMSD=5.428e-09 PG=C01 [X(C16H15F3N2O3)] 0 -4.7023509685 0.7224298448 -1.6419182047 0 -4.3604511089 2.4408471573 -0.3570389223 0 -5.6671169074 0.8270598241 0.3021522385 0 4.5316160372 0.6137395748 -0.4215335946 0 2.3768142287 1.339789762 0.1378540518 0 1.3027107745 -1.2321606012 1.4138934953 0 1.0564445749 -2.6456119408 -0.4046167802 0 2.4903399789 -2.4194771311 -2.2976060701 0 3.3237187285 0.2829373805 0.2218650692 0 4.1887411228 2.951398219 0.1521774029 0 5.1485772747 1.7623613274 0.1715972715 0 2.8611003297 2.5267988906 0.7777340019 0 2.7183609658 -0.9230884593 -0.4373235554 0 1.6699087749 -1.6268657411 0.1779424223 0 3.08905375 -1.3797778843 -1.6906779886 0 0.0424195241 -1.6939298439 1.9287398848 0 -1.1288607769 -0.9601798256 1.3127616763 0 -2.4092300683 -1.5099524304 1.413242285 0 -0.9593048141 0.2728758039 0.6785643073 0 -3.3337759267 0.394276685 0.2671513204 0 -3.5111263119 -0.8376116462 0.8972148265 0 -2.058507232 0.9449493484 0.1518479306 0 1.5005216561 -2.988406833 -1.6204375385 0 -4.510732936 1.095435789 -0.3490783939 0 3.5229677736 0.083246582 1.2886678597 0 4.6187349253 3.7959082906 0.6999154608 0 4.0175582377 3.2624090767 -0.8818219505 0 5.4438799981 1.5217369918 1.2044542769 0 6.0520470702 1.9528512407 -0.4078796374 0 2.0845192056 3.2810651458 0.6473995843 0 2.9822499466 2.3369041375 1.8553922326 0 0.1034021153 -1.4839359619 2.9984935767 0 -0.055165405 -2.770667839 1.7817562418 0 3.8943402503 -0.8904411287 -2.2254159548 0 -2.5480819466 -2.4737084225 1.8920366596 0 0.0316674606 0.7013387153 0.5840029062 0 -4.5022480526 -1.2655525967 0.9800759215 0 -1.9254684675 1.8991551348 -0.3425986108 0 0.992581605 -3.8215134302 -2.0966443383 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7024,.7224,-1.6419;-4.3605,2.4408,-.357;-5.6671,.8271,.3022;4.5316,.6137,-.4215;2.3768,1.3398,.1379;1.3027,-1.2322,1.4139;1.0564,-2.6456,-.4046;2.4903,-2.4195,-2.2976;3.3237,.2829,.2219;4.1887,2.9514,.1522;5.1486,1.7624,.1716;2.8611,2.5268,.7777;2.7184,-.9231,-.4373;1.6699,-1.6269,.1779;3.0891,-1.3798,-1.6907;.0424,-1.6939,1.9287;-1.1289,-.9602,1.3128;-2.4092,-1.51,1.4132;-.9593,.2729,.6786;-3.3338,.3943,.2672;-3.5111,-.8376,.8972;-2.0585,.9449,.1518;1.5005,-2.9884,-1.6204;-4.5107,1.0954,-.3491;3.523,.0832,1.2887;4.6187,3.7959,.6999;4.0176,3.2624,-.8818;5.4439,1.5217,1.2045;6.052,1.9529,-.4079;2.0845,3.2811,.6474;2.9823,2.3369,1.8554;.1034,-1.4839,2.9985;-.0552,-2.7707,1.7818;3.8943,-.8904,-2.2254;-2.5481,-2.4737,1.892;.0317,.7013,.584;-4.5022,-1.2656,.9801;-1.9255,1.8992,-.3426;.9926,-3.8215,-2.0966; oldchk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF4 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 37 38 39 19 19 19 16 16 16 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1071 A 1071 1557 1215 88 88 2090.7655824040 39 39 39 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 -0.0400881017 0.000000 2.172733 0.000000 2.172816 2.178582 0.000000 9.314897 9.078069 10.226602 0.000000 7.325524 6.844559 8.061930 2.341631 0.000000 7.015638 6.978438 7.352201 4.147526 3.065437 0.000000 6.785156 7.430820 7.600345 4.764502 4.233329 2.316349 0.000000 7.876313 8.621015 9.156574 4.109362 4.480674 4.073747 2.385498 0.000000 8.251341 8.002385 9.007643 1.407980 1.421486 2.793014 3.756250 3.787519 0.000000 9.340160 8.579548 10.083315 2.431328 2.424988 5.236723 6.437998 6.142663 2.806030 0.000000 10.070307 9.547849 10.856845 1.432403 2.803993 5.030025 6.042169 5.536331 2.349751 1.528225 0.000000 8.143480 7.310670 8.708948 2.808676 1.432819 4.118623 5.604335 5.836165 2.357524 1.527821 2.486829 0.000000 7.695826 7.837863 8.598028 2.376969 2.359682 2.350871 2.393768 2.398296 1.501828 4.185830 3.672653 3.660391 0.000000 7.031129 7.293678 7.737514 3.683619 3.049978 1.348407 1.324220 2.725744 2.526730 5.225484 4.856751 4.362524 1.404673 0.000000 8.070170 8.477670 9.247271 2.768723 3.353634 3.584854 2.718049 1.344542 2.545095 4.833685 4.193178 4.626701 1.384513 2.359400 0.000000 6.411025 6.458052 6.449805 5.567945 4.226124 1.437578 2.716339 4.937685 4.193847 6.475124 6.411423 5.204260 3.654191 2.391341 4.741398 0.000000 4.932661 4.979799 4.981097 6.125847 4.354311 2.448824 3.250481 5.316288 4.749827 6.702558 6.936910 5.325886 4.226735 3.092797 5.194951 1.513181 0.000000 4.424471 4.748682 4.160526 7.486776 5.714356 3.722321 4.074952 6.213165 6.123768 8.063942 8.328876 6.669004 5.482809 4.263685 6.315251 2.512005 1.397030 0.000000 4.426865 4.164177 4.755239 5.610402 3.544060 2.814704 3.708652 5.292108 4.307315 5.827001 6.307282 4.436834 4.025017 3.282134 4.973307 2.536674 1.396919 2.412574 0.000000 2.371756 2.373210 2.373396 7.898534 5.789780 5.045525 5.382029 6.958126 6.658580 7.946090 8.592503 6.571517 6.233787 5.397206 6.945006 4.303508 2.790968 2.407156 2.412905 0.000000 3.209352 3.611481 2.788104 8.278359 6.323413 4.857536 5.081962 6.980457 6.958939 8.613921 9.070659 7.206858 6.371406 5.289934 7.110099 3.798027 2.421341 1.390145 2.791556 1.394985 0.000000 3.202659 2.792064 3.613662 6.623307 4.452883 4.198851 4.785886 6.165322 5.423239 6.561551 7.253318 5.205432 5.162863 4.529459 5.941098 3.812469 2.416915 2.782205 1.391890 1.393860 2.417271 0.000000 7.228167 8.088509 8.344410 4.858020 4.753185 3.511509 1.339004 1.327395 4.173706 6.756476 6.252159 6.166028 2.673655 2.262003 2.261870 4.049493 4.430690 5.164804 4.687443 6.194834 6.006755 5.592761 0.000000 1.359149 1.353802 1.354013 9.055460 6.909061 6.505529 6.707607 8.072571 7.897136 8.909360 9.696297 7.593578 7.506133 6.774143 8.104525 5.805189 4.292357 3.782874 3.787518 1.502195 2.507814 2.507386 7.377622 0.000000 8.755156 8.391360 9.272763 2.055136 2.053519 2.583703 4.049397 4.493474 1.103469 3.156130 2.590343 2.582648 2.153868 2.755363 3.347420 3.960084 4.767476 6.143677 4.527577 6.939393 7.104906 5.760881 4.689162 8.261180 0.000000 10.090248 9.142162 10.713124 3.375120 3.372631 6.065250 7.443325 7.221234 3.774462 1.094582 2.166833 2.169326 5.212836 6.194716 5.902761 7.251965 7.485373 8.834777 6.597480 8.660301 9.359652 7.281065 7.818838 9.578106 3.915507 0.000000 9.114058 8.434536 10.056125 2.737073 2.725481 5.730782 6.625755 6.051502 3.252198 1.093246 2.153843 2.152358 4.404984 5.526262 4.802736 6.947394 7.009428 8.327446 6.011762 7.974236 8.755355 6.584654 6.778918 8.815404 3.881072 1.774240 0.000000 10.568194 9.970353 11.169198 2.073770 3.252327 4.977660 6.261429 6.043260 2.644842 2.174073 1.100862 2.804102 4.012613 5.020984 4.727133 6.327786 7.026561 8.420574 6.544997 8.899267 9.265693 7.597794 6.623555 10.084122 2.401302 2.471291 3.068694 0.000000 10.894671 10.424051 11.794505 2.026109 3.765768 6.001613 6.789839 5.947611 3.260210 2.186931 1.090109 3.452135 4.402881 5.688646 4.640185 7.407727 7.937997 9.322055 7.291209 9.538265 10.047101 8.192085 6.826618 10.597686 3.573505 2.584270 2.465504 1.776330 0.000000 7.605866 6.576664 8.138132 3.774325 2.028207 4.644130 6.106486 6.429147 3.271921 2.186704 3.452724 1.090405 4.387857 4.947735 5.310288 5.528343 5.362525 6.613180 4.279607 6.151102 6.952493 4.782016 6.692564 7.019067 3.564604 2.586517 2.464854 3.832865 4.314979 0.000000 8.595976 7.669479 8.916486 3.248726 2.076229 3.969130 5.800158 6.333446 2.646468 2.175814 2.803255 1.100947 3.994213 4.499728 5.138068 4.989550 5.297777 6.637911 4.602281 6.796212 7.291062 5.499894 6.529613 7.908586 2.385901 2.478286 3.069326 2.673545 3.833217 1.776684 0.000000 7.035392 6.825651 6.775681 5.975442 4.617909 2.003170 3.720073 5.883994 4.604557 6.668111 6.632012 5.350016 4.354010 3.229533 5.559973 1.091874 2.152785 2.971030 3.098033 4.775155 4.230594 4.321658 5.054691 6.256967 4.131948 7.317680 7.273600 6.385401 7.668198 5.670776 4.918665 0.000000 6.746822 7.090121 6.828387 6.111241 5.051020 2.084743 2.455920 4.821217 4.814003 7.308099 7.086600 6.129912 4.003787 2.618470 4.886562 1.091097 2.156535 2.695705 3.361199 4.802103 4.057436 4.525018 3.747332 6.272105 4.603368 8.132383 7.751112 6.999823 8.025222 6.518319 5.942946 1.777997 0.000000 8.766124 9.095598 10.037922 2.433654 3.586344 4.480836 3.801261 2.077108 2.773375 4.527621 3.788950 4.665193 2.140390 3.356568 1.083458 5.721879 6.144600 7.304699 5.774450 7.753003 8.037073 6.667566 3.240035 8.837964 3.665347 5.571731 4.366531 4.470312 4.005427 5.378660 5.282108 6.481719 5.932224 0.000000 5.229246 5.700516 4.811568 8.062696 6.471053 4.074146 4.277473 6.552995 6.698254 8.822906 8.952249 7.450235 5.963704 4.631059 6.768296 2.705568 2.154186 1.085057 3.397124 3.388644 2.143347 3.867190 5.384569 4.649020 6.615113 9.596484 9.149042 8.961462 9.942146 7.491831 7.329932 3.038793 2.512962 7.808006 0.000000 5.231262 4.816862 5.707135 4.611758 2.471109 2.458188 3.637254 4.907976 3.338234 4.746631 5.242005 3.372763 3.301544 2.875631 4.341985 2.746952 2.153731 3.396384 1.083766 3.394244 3.875288 2.148240 4.542170 4.653961 3.614937 5.534527 4.959340 5.509089 6.228570 3.297455 3.605197 3.257351 3.673824 5.034564 4.294995 0.000000 3.296509 3.942763 2.489081 9.333110 7.403961 5.821242 5.892453 7.808395 8.013642 9.695431 10.146937 8.285033 7.366376 6.234540 8.048219 4.662346 3.403480 2.151299 3.874289 2.151423 1.082738 3.397668 6.764920 2.709426 8.143622 10.434999 9.826301 10.331737 11.121047 8.010487 8.352340 5.033261 4.762836 8.995476 2.471857 4.958016 0.000000 3.283899 2.494550 3.945253 6.584259 4.365016 4.828203 5.436043 6.478580 5.521299 6.223791 7.094028 4.955837 5.434996 5.062660 6.141185 4.684210 3.398617 3.865102 2.149658 2.149368 3.397255 1.082906 6.103978 2.707323 5.970261 6.892830 6.121176 7.539437 7.977963 4.355430 5.395228 5.169576 5.460601 6.722873 4.950068 2.474618 4.290062 0.000000 7.299757 8.420116 8.468473 5.916268 5.792075 4.373192 2.061499 2.061400 5.258916 7.819525 7.320989 7.214879 3.759325 3.232491 3.243775 4.651144 4.930699 5.406935 5.317487 6.486739 6.176589 6.089666 1.085745 7.583986 5.754159 8.887905 7.797964 7.698158 7.860878 7.692121 7.583105 5.675856 4.152595 4.126496 5.501132 5.344662 6.796491 6.657157 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.796,-.3792,-1.8754;4.5433,-2.2294,-.7648;5.8213,-.6498,.0211;-4.3965,-.6925,-.4031;-2.2055,-1.4019,.0209;-1.1695,1.0603,1.5247;-1.0193,2.6584,-.1453;-2.5021,2.5798,-2.0123;-3.18,-.3901,.2382;-3.9682,-3.0641,-.0815;-4.9615,-1.9148,.0855;-2.6354,-2.6628,.5485;-2.6303,.8955,-.3098;-1.5849,1.5665,.346;-3.0516,1.4651,-1.4994;.0916,1.5076,2.0502;1.2649,.8784,1.331;2.5311,1.4561,1.4529;1.1126,-.2886,.5785;3.4762,-.291,.0933;3.6362,.8755,.8413;2.2148,-.8679,-.0436;-1.5095,3.1086,-1.3072;4.6542,-.8876,-.6229;-3.353,-.3064,1.3248;-4.3567,-3.9733,.3881;-3.8191,-3.2627,-1.1461;-5.2326,-1.79,1.1451;-5.8759,-2.0743,-.486;-1.8413,-3.3745,.3207;-2.7297,-2.5874,1.6428;.0689,1.1881,3.094;.1532,2.5963,2.0118;-3.8579,1.007,-2.0597;2.6559,2.3701,2.0241;.1322,-.7369,.4671;4.6164,1.3245,.941;2.095,-1.7707,-.6296;-1.0407,4.0017,-1.7089; 0.3787053 0.1202652 0.1056856 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= 1071 RedAO= T EigKep= 1.07D-06 NBF= 1071 NBsUse= 1068 1.00D-06 EigRej= 6.81D-07 NBFU= 1068 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= 1197 1197 1197 1197 1197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82567299397 -1253.90720015671 -0.081527162735 -1253.90709868501 0.000101471695 -1253.90787962592 -0.000780940908 -1253.90792298365 -0.000043357730 -1253.90792869300 -0.000005709354 -1253.90792970815 -0.000001015149 -1253.90792976432 -0.000000056169 -1253.90792976838 -0.000000004059 -1253.90792976904 -0.000000000659 -1253.90792976930 -0.000000000256 -1253.90792976910 0.000000000196 -1253.90792977 12 1.248785156732e+03 -7.121179824364e+03 2.527761243561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546774106 LenY= 7545296666 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. PT13207.600S 2024-08-23T14:22:01.000 -24.71241 -24.71233 -24.70741 -19.18143 -19.15011 -19.14840 -14.32628 -14.31843 -10.42652 -10.29309 -10.29088 -10.24796 -10.24791 -10.23750 -10.23639 -10.22685 -10.20795 -10.20570 -10.20172 -10.19906 -10.19738 -10.19470 -10.18848 -10.18829 -1.31223 -1.22799 -1.22281 -1.10553 -1.09423 -1.02594 -0.99217 -0.89646 -0.88703 -0.83832 -0.81305 -0.79226 -0.77024 -0.74529 -0.70827 -0.70235 -0.69557 -0.65304 -0.65045 -0.63735 -0.61911 -0.60060 -0.59321 -0.59096 -0.57545 -0.56112 -0.55412 -0.53057 -0.51860 -0.51347 -0.49678 -0.48346 -0.47996 -0.47787 -0.47466 -0.47103 -0.46649 -0.46288 -0.45872 -0.45087 -0.44581 -0.43865 -0.43696 -0.42795 -0.42240 -0.41877 -0.41516 -0.41453 -0.39144 -0.38448 -0.37827 -0.37411 -0.36390 -0.36093 -0.35921 -0.34346 -0.31317 -0.31247 -0.29615 -0.28785 -0.27795 -0.27415 -0.27266 -0.26888 -0.05050 -0.04231 -0.03962 -0.03055 -0.00769 0.00026 0.00564 0.01070 0.01587 0.02018 0.02452 0.03202 0.03439 0.03637 0.04274 0.04574 0.04984 0.05204 0.05366 0.05931 0.06174 0.06860 0.07353 0.07486 0.07729 0.08278 0.08669 0.09311 0.09529 0.09752 0.09926 0.10067 0.10487 0.10830 0.11493 0.11754 0.12123 0.12478 0.12815 0.12974 0.13338 0.13500 0.13873 0.14093 0.14304 0.14599 0.14925 0.15776 0.15839 0.16080 0.16439 0.16705 0.16943 0.16977 0.17262 0.17761 0.17980 0.18427 0.18655 0.18754 0.19011 0.19451 0.19570 0.19753 0.19952 0.20136 0.20277 0.20678 0.21037 0.21148 0.21284 0.21668 0.21727 0.22342 0.22447 0.22629 0.22786 0.23172 0.23461 0.23627 0.24081 0.24211 0.24500 0.24729 0.24774 0.24958 0.25601 0.25903 0.26259 0.26714 0.26986 0.27196 0.27310 0.27486 0.27735 0.28223 0.28568 0.28741 0.29052 0.29653 0.29887 0.30268 0.30547 0.30799 0.31283 0.31950 0.32294 0.32837 0.32935 0.33092 0.33330 0.33926 0.34338 0.35007 0.35212 0.35461 0.35758 0.35964 0.36244 0.36521 0.36897 0.37254 0.37353 0.37969 0.38286 0.38759 0.39276 0.39623 0.39910 0.40274 0.40952 0.41193 0.41478 0.41794 0.42253 0.42430 0.42951 0.43165 0.43293 0.43548 0.43946 0.44438 0.44622 0.45203 0.45553 0.45928 0.46729 0.46855 0.47288 0.47942 0.48223 0.48362 0.48395 0.48678 0.49860 0.49978 0.50036 0.51004 0.51104 0.51508 0.52096 0.52882 0.52983 0.53696 0.54276 0.54446 0.54854 0.55458 0.55678 0.55807 0.56237 0.56794 0.57035 0.57544 0.57886 0.58293 0.58495 0.58820 0.59227 0.59671 0.59921 0.60166 0.60541 0.60910 0.61531 0.61707 0.62564 0.62935 0.63449 0.63620 0.64551 0.64682 0.65120 0.65587 0.65679 0.66008 0.66632 0.67111 0.67625 0.68029 0.68333 0.68750 0.69429 0.69931 0.70166 0.70470 0.71221 0.71373 0.71525 0.72421 0.72863 0.73473 0.73697 0.73888 0.74841 0.74913 0.75442 0.75748 0.75905 0.76593 0.77412 0.78086 0.78381 0.78698 0.78974 0.79753 0.79973 0.80936 0.81742 0.82018 0.82188 0.82527 0.83086 0.83530 0.84096 0.84977 0.85004 0.85226 0.85833 0.87063 0.87314 0.87709 0.87936 0.88564 0.88900 0.89790 0.89890 0.90232 0.91038 0.91329 0.92158 0.93068 0.94096 0.94840 0.94982 0.95369 0.96787 0.97161 0.97628 0.98106 0.98813 0.98987 1.00104 1.00742 1.01398 1.01574 1.02649 1.03427 1.04205 1.04540 1.05293 1.06415 1.06807 1.07583 1.08221 1.08530 1.08976 1.10259 1.10443 1.10873 1.11784 1.12287 1.12979 1.13349 1.13892 1.14084 1.14282 1.15250 1.15401 1.15855 1.16829 1.17360 1.17481 1.17649 1.17844 1.18585 1.18921 1.19399 1.19801 1.20322 1.21090 1.21303 1.21661 1.21911 1.22961 1.23330 1.23971 1.24226 1.25153 1.25519 1.26396 1.26812 1.26854 1.27319 1.27723 1.28078 1.28653 1.28934 1.30035 1.30454 1.31045 1.31128 1.31601 1.32181 1.32647 1.33126 1.33359 1.33679 1.33871 1.34324 1.35219 1.35806 1.36080 1.36290 1.36419 1.36978 1.37360 1.37886 1.38432 1.38740 1.39329 1.39663 1.40061 1.40763 1.41086 1.41265 1.41541 1.42805 1.42947 1.43271 1.44093 1.44617 1.45168 1.45857 1.46049 1.46581 1.46829 1.47219 1.47496 1.47681 1.47923 1.48923 1.49160 1.49372 1.49927 1.50424 1.50762 1.51897 1.52582 1.52811 1.53387 1.53700 1.54279 1.54611 1.55236 1.55997 1.56692 1.58640 1.59016 1.59354 1.60967 1.61420 1.62042 1.62787 1.63157 1.63538 1.64434 1.64813 1.65742 1.66375 1.66499 1.67000 1.67730 1.68401 1.68668 1.69893 1.70288 1.70399 1.71262 1.71750 1.72015 1.72573 1.73813 1.75564 1.76178 1.76322 1.76907 1.77232 1.78348 1.79065 1.80172 1.80863 1.81225 1.82037 1.83404 1.84037 1.85170 1.85469 1.86295 1.87714 1.88841 1.90146 1.90946 1.91370 1.92638 1.93065 1.93938 1.94986 1.95812 1.96657 1.97784 1.98098 1.98712 1.99142 2.00419 2.02104 2.02823 2.03021 2.03762 2.03898 2.06055 2.06612 2.06902 2.07707 2.08612 2.09439 2.09728 2.10359 2.11724 2.12307 2.13979 2.14558 2.15330 2.16499 2.17194 2.18686 2.19442 2.20919 2.22735 2.23724 2.24562 2.24945 2.25572 2.26443 2.27227 2.28124 2.28654 2.30002 2.31194 2.32717 2.33351 2.33964 2.35969 2.36480 2.37424 2.39327 2.41170 2.41945 2.42769 2.43944 2.45334 2.46660 2.47196 2.49094 2.49781 2.51460 2.52838 2.53796 2.54721 2.55404 2.57639 2.59599 2.60702 2.61848 2.62194 2.64604 2.66101 2.68155 2.69461 2.70911 2.71887 2.73401 2.73802 2.74887 2.75938 2.77220 2.78490 2.79893 2.80407 2.81668 2.82605 2.83376 2.84494 2.85355 2.86227 2.86908 2.87412 2.88329 2.88688 2.89138 2.89588 2.90515 2.90734 2.91153 2.92171 2.92723 2.93895 2.95095 2.95378 2.96101 2.96873 2.98066 2.98582 2.98826 2.99495 3.00514 3.00856 3.01264 3.02185 3.03282 3.03532 3.04705 3.05671 3.06463 3.07079 3.07794 3.08823 3.10176 3.11321 3.11630 3.11852 3.12512 3.13831 3.13983 3.14873 3.15705 3.15837 3.16132 3.16466 3.18080 3.18850 3.20386 3.21362 3.22201 3.23102 3.24070 3.24578 3.25670 3.26509 3.26615 3.27122 3.27762 3.28371 3.28901 3.30005 3.30342 3.31086 3.32421 3.33440 3.34524 3.34824 3.36463 3.36792 3.37614 3.37860 3.39324 3.39800 3.39890 3.41083 3.42817 3.43283 3.43456 3.44825 3.45575 3.45899 3.47150 3.47877 3.48918 3.49185 3.50210 3.50713 3.51243 3.52672 3.54666 3.55425 3.55723 3.56747 3.57950 3.58754 3.59677 3.61768 3.62614 3.63484 3.64437 3.64998 3.65832 3.66849 3.67695 3.68546 3.68861 3.70054 3.70555 3.71747 3.72585 3.73731 3.74453 3.75881 3.77447 3.79391 3.80688 3.81105 3.82718 3.83922 3.84840 3.85380 3.88257 3.88819 3.88994 3.91848 3.92795 3.93879 3.94885 3.95935 3.96597 3.97915 3.98997 3.99541 4.00433 4.01150 4.03264 4.04851 4.06643 4.09872 4.11002 4.11832 4.13109 4.15269 4.15536 4.16361 4.16675 4.18300 4.18773 4.19670 4.21198 4.21957 4.22868 4.23533 4.24301 4.25480 4.27554 4.27597 4.30288 4.30838 4.30880 4.33027 4.33540 4.35058 4.35602 4.37574 4.37875 4.38574 4.39287 4.40165 4.41853 4.42136 4.42943 4.43341 4.44421 4.45377 4.46089 4.46714 4.47433 4.48487 4.49888 4.51154 4.52594 4.53412 4.54517 4.55525 4.56934 4.58059 4.58810 4.59449 4.59887 4.61116 4.61844 4.62795 4.63125 4.64471 4.65572 4.66251 4.67225 4.68423 4.68597 4.70072 4.70355 4.70451 4.70982 4.71975 4.74001 4.74787 4.75600 4.76307 4.76434 4.77780 4.78837 4.80098 4.80618 4.81256 4.81767 4.82511 4.84107 4.85753 4.86849 4.87399 4.92803 4.92989 4.93168 4.96632 4.97106 4.97636 5.03805 5.05627 5.07132 5.08703 5.14726 5.17613 5.19148 5.21172 5.22128 5.28534 5.30464 5.31187 5.33160 5.35490 5.38176 5.41388 5.41596 5.42189 5.44107 5.46545 5.47336 5.49025 5.50759 5.51482 5.53395 5.57818 5.58513 5.61169 5.63939 5.64507 5.65777 5.67626 5.69029 5.73455 5.75081 5.76194 5.79655 5.81854 5.84245 5.85506 5.87455 5.88713 5.90736 5.92415 5.94566 5.94872 5.96203 5.98522 5.99420 6.02537 6.04722 6.06793 6.16591 6.17360 6.19642 6.23926 6.40635 6.43558 6.43925 6.46230 6.48309 6.48656 6.52777 6.53680 6.53713 6.55936 6.58483 6.59592 6.59941 6.60744 6.61618 6.62674 6.62897 6.64621 6.67973 6.68204 6.72400 6.72793 6.73961 6.74035 6.78816 6.83649 6.83731 6.85236 6.87830 6.90460 6.92564 7.05415 7.08688 7.09763 7.11242 7.13180 7.17357 7.17868 7.20689 7.21177 7.21877 7.23654 7.25127 7.25419 7.27892 7.28939 7.32752 7.33779 7.34678 7.35243 7.35589 7.36495 7.37457 7.38222 7.39020 7.40605 7.41738 7.42644 7.43563 7.45128 7.47614 7.48462 7.48900 7.50546 7.52177 7.53413 7.55058 7.56527 7.58593 7.60099 7.61978 7.62760 7.63885 7.67663 7.68907 7.70602 7.72892 7.74268 7.77259 7.78568 7.82958 7.85970 7.86649 7.89058 7.89669 7.93345 7.95450 7.96207 7.96410 8.00829 8.04533 8.05710 8.08028 8.10140 8.10841 8.12244 8.14893 8.19136 8.21420 8.24679 8.25960 8.28954 8.32282 8.36026 8.37197 8.42661 8.44344 8.45016 8.46976 8.50292 8.53170 8.60461 8.68253 8.69463 8.85130 8.99613 9.09961 9.13177 9.39409 10.38956 10.42369 10.51491 10.57591 10.67900 10.71958 11.03041 11.13109 11.28886 11.68167 14.45665 14.46115 14.49467 14.50504 14.53522 14.55476 14.58136 14.58550 14.62318 14.95592 14.96141 15.04478 15.06356 15.12168 15.20481 19.29331 19.30271 19.31654 19.35308 19.35531 19.35985 19.37339 19.37864 19.40546 19.45842 19.45990 19.46739 19.62774 19.85419 19.86447 24.01919 24.26428 24.40913 24.41341 24.42493 24.43596 24.50678 24.62151 24.94837 25.01137 25.09500 25.23266 25.36781 25.41801 25.56515 25.79170 36.29868 36.38819 50.26370 50.27447 50.31831 66.96814 67.03829 67.05604 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 37 38 39 F F F O O O N N 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 H H -0.446786 -0.501905 -0.505490 -0.692582 -0.655078 -0.629124 -0.936793 -0.964951 0.760377 -0.002193 -0.126767 -0.103836 0.158981 0.842994 -0.016947 -0.032161 0.720339 -0.562301 -0.336947 0.008120 -0.393716 -0.284167 0.646370 1.588678 0.147485 0.144945 0.162162 0.161904 0.141134 0.147251 0.157826 0.175902 0.171460 0.176717 0.132592 0.312761 0.141726 0.138963 0.153059 -0.00000 -3.2467 -1.7746 3.8791 5.3607 -144.5853 -131.0262 -139.4861 20.8174 -0.7016 5.2410 -6.2195 7.3397 -1.1202 20.8174 -0.7016 5.2410 -70.2545 -49.6505 11.7243 4.1726 -32.6525 37.1926 22.8866 -13.3129 10.8618 -2.5312 -8959.8099 -2502.5065 -1094.9573 353.1593 -29.5712 83.0504 33.4367 -109.4986 88.1198 -1827.7107 -1686.4169 -623.5637 49.6209 -60.0835 39.6861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9079298 RMSD=2.261e-09 Dipole=1.3396436,0.500288,1.550249 Quadrupole=-3.5936599,5.2780484,-1.6843885,15.5283227,2.0734898,-3.7004433 PG=C01 [X(C16H15F3N2O3)] 0 -4.7023509685 0.7224298448 -1.6419182047 0 -4.3604511089 2.4408471573 -0.3570389223 0 -5.6671169074 0.8270598241 0.3021522385 0 4.5316160372 0.6137395748 -0.4215335946 0 2.3768142287 1.339789762 0.1378540518 0 1.3027107745 -1.2321606012 1.4138934953 0 1.0564445749 -2.6456119408 -0.4046167802 0 2.4903399789 -2.4194771311 -2.2976060701 0 3.3237187285 0.2829373805 0.2218650692 0 4.1887411228 2.951398219 0.1521774029 0 5.1485772747 1.7623613274 0.1715972715 0 2.8611003297 2.5267988906 0.7777340019 0 2.7183609658 -0.9230884593 -0.4373235554 0 1.6699087749 -1.6268657411 0.1779424223 0 3.08905375 -1.3797778843 -1.6906779886 0 0.0424195241 -1.6939298439 1.9287398848 0 -1.1288607769 -0.9601798256 1.3127616763 0 -2.4092300683 -1.5099524304 1.413242285 0 -0.9593048141 0.2728758039 0.6785643073 0 -3.3337759267 0.394276685 0.2671513204 0 -3.5111263119 -0.8376116462 0.8972148265 0 -2.058507232 0.9449493484 0.1518479306 0 1.5005216561 -2.988406833 -1.6204375385 0 -4.510732936 1.095435789 -0.3490783939 0 3.5229677736 0.083246582 1.2886678597 0 4.6187349253 3.7959082906 0.6999154608 0 4.0175582377 3.2624090767 -0.8818219505 0 5.4438799981 1.5217369918 1.2044542769 0 6.0520470702 1.9528512407 -0.4078796374 0 2.0845192056 3.2810651458 0.6473995843 0 2.9822499466 2.3369041375 1.8553922326 0 0.1034021153 -1.4839359619 2.9984935767 0 -0.055165405 -2.770667839 1.7817562418 0 3.8943402503 -0.8904411287 -2.2254159548 0 -2.5480819466 -2.4737084225 1.8920366596 0 0.0316674606 0.7013387153 0.5840029062 0 -4.5022480526 -1.2655525967 0.9800759215 0 -1.9254684675 1.8991551348 -0.3425986108 0 0.992581605 -3.8215134302 -2.0966443383