Gaussian 16 GINC-HOYO ALCAMI Optimization Benzpyrimoxan CONF1 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:-5.3439,1.6241,-.343;-4.3049,1.6586,1.5359;-5.434,-.0827,.9588;2.5557,1.4206,-.0494;4.5761,.4643,.5377;1.2735,-.8922,-1.5694;.8948,-2.4567,.0544;2.2663,-2.5543,1.9726;3.4027,.3162,-.1939;4.4659,2.8542,.2371;3.1627,2.611,-.5063;5.3161,1.5976,.1371;2.6687,-.8905,.3096;1.5885,-1.4351,-.3944;2.9579,-1.515,1.5056;.0479,-1.2767,-2.1702;-1.148,-.7245,-1.4419;-2.3553,-1.4106,-1.4729;-1.0806,.4858,-.7625;-3.4045,.3065,-.1635;-3.4796,-.9003,-.8468;-2.1992,.9946,-.1238;1.2676,-2.9642,1.2212;-4.6213,.8752,.5005;3.6566,.1958,-1.2648;4.9973,3.7073,-.1907;4.2593,3.0835,1.2847;3.3536,2.5517,-1.5888;2.4461,3.416,-.3427;6.1927,1.6481,.7827;5.6728,1.4695,-.8961;-.0249,-2.363,-2.2542;.0976,-.8621,-3.1785;3.7793,-1.1678,2.1193;-2.4188,-2.3661,-1.9791;-.1467,1.0301,-.7051;-4.4041,-1.4607,-.8798;-2.1171,1.9303,.4119;.6862,-3.803,1.5874; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461669/Gau-1968028.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461669/" 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 CONF1 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 1.3396 1.3364 1.3372 1.3992 1.4122 1.3907 1.4116 1.3321 1.4181 1.3139 1.3259 1.3328 1.3153 1.4995 1.1072 1.52 1.5204 1.0923 1.0922 1.1008 1.0901 1.0898 1.1005 1.3997 1.3799 1.0825 1.5052 1.092 1.0913 1.389 1.3896 1.3843 1.0832 1.3849 1.0825 1.3889 1.3885 1.4983 1.0816 1.0813 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 111.8227 112.2377 117.8737 116.7262 115.9048 111.8635 107.7079 108.9395 108.7855 109.0839 110.4563 108.3646 110.5181 109.9079 110.3473 110.0224 107.6821 110.1906 110.3234 106.9442 109.9267 111.8468 107.539 110.5928 106.8995 110.0573 111.8688 109.8282 107.5079 121.4681 123.551 114.9345 119.562 117.8737 122.5611 123.2182 116.4353 120.3465 112.47 111.0966 104.4271 110.4352 110.1096 108.0569 119.9079 121.1682 118.9009 120.9109 119.8088 119.2729 120.4175 120.3764 119.1884 119.4481 120.258 120.2811 119.9287 119.2972 120.7618 120.3895 119.0188 120.5898 126.6514 116.261 117.0876 106.7253 106.7643 111.7933 107.3581 111.9337 111.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60.7808 -179.7234 -59.8927 -57.3107 64.2528 -179.0814 -60.1213 -178.9808 60.4681 56.1764 178.1831 -65.3526 11.6415 -168.9922 70.8392 -53.5314 -169.7819 179.1353 -0.2 -0.4139 179.6288 -0.1701 179.7474 0.5942 -179.4488 70.8233 -106.5727 -167.7424 14.8616 -48.0415 134.5625 52.3738 -69.4251 171.1889 173.3996 51.6006 -67.7853 -67.8854 170.3157 50.9297 -51.7561 -170.7962 69.9081 -172.8874 68.0725 -51.2232 68.4318 -50.6084 -169.9041 3.5927 -177.0613 -178.8004 0.5456 177.1996 -2.7148 -0.3512 179.7345 -151.5159 30.246 -26.7811 154.9808 92.4723 -85.7658 -177.895 3.0996 0.3829 -178.6225 178.4841 -3.058 0.2286 178.6866 -0.7177 -179.4552 178.2929 -0.4446 -0.5056 178.9977 -178.9817 0.5215 0.4355 179.1541 179.138 -2.1433 0.1705 -179.3249 -178.5318 1.9729 -87.1246 153.1974 32.606 91.567 -28.111 -148.7024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2098.1861363013 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= 1.01D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 6.82D-07 NBFU= 617 Berny optimization. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00156 0.00471 0.00775 0.01184 0.01464 0.01606 0.01677 0.01700 0.02196 0.02227 0.02252 0.02260 0.02267 0.02268 0.02279 0.02309 0.02445 0.02480 0.02635 0.02738 0.03153 0.03789 0.03899 0.03991 0.04859 0.05231 0.05319 0.05994 0.06153 0.06262 0.06869 0.07190 0.07413 0.07747 0.08578 0.10139 0.10597 0.10740 0.11628 0.11744 0.11870 0.11916 0.12715 0.14275 0.14542 0.15693 0.15870 0.15997 0.16013 0.16040 0.16295 0.18019 0.20532 0.21941 0.22299 0.22835 0.23211 0.23316 0.23637 0.23795 0.24050 0.24735 0.24950 0.25007 0.25065 0.25173 0.25535 0.28764 0.29205 0.29634 0.30242 0.32473 0.32781 0.33557 0.33599 0.34084 0.34563 0.34582 0.34657 0.34698 0.34817 0.34849 0.35229 0.35514 0.35625 0.35734 0.35807 0.35938 0.38031 0.39867 0.40551 0.41034 0.43198 0.43591 0.44005 0.45153 0.46413 0.47124 0.47639 0.47854 0.48111 0.53395 0.55642 0.56510 0.56836 0.57584 0.59671 0.61565 0.64003 0.71762 -3.09722918e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.57097 2.55674 2.55779 2.68608 2.70776 2.66073 2.70690 2.54794 2.71687 2.50244 2.53038 2.54088 2.50834 2.83808 2.08531 2.88712 2.88790 2.06847 2.06595 2.08048 2.06056 2.06001 2.08033 2.65457 2.61633 2.04744 2.85945 2.06182 2.06337 2.64009 2.63975 2.62699 2.05042 2.63040 2.04806 2.63618 2.63396 2.83874 2.04610 2.04636 2.05179 1.94374 1.94838 2.06328 2.02952 2.01885 1.94961 1.87829 1.88813 1.91120 1.90642 1.93018 1.90115 1.92935 1.90736 1.92545 1.90889 1.89149 1.91885 1.90856 1.85349 1.93175 1.95815 1.89089 1.92631 1.85145 1.90578 1.95828 1.92893 1.89081 2.10707 2.15833 2.01654 2.09707 2.04667 2.13941 2.14655 2.04589 2.09074 1.95740 1.92524 1.81312 1.93356 1.92683 1.90374 2.08244 2.11626 2.08421 2.10533 2.09274 2.08505 2.09700 2.09386 2.09216 2.09732 2.09172 2.09336 2.08751 2.10120 2.09430 2.09492 2.09575 2.09247 2.21530 2.02584 2.04205 1.85702 1.85662 1.94997 1.87093 1.96144 1.96097 1.07021 -3.11462 -1.02863 -1.00090 1.12335 -3.12304 -1.06149 -3.14045 1.02661 0.98941 3.11469 -1.13429 0.27479 -2.87486 1.32328 -0.84091 -2.87899 3.11933 -0.01377 -0.00474 3.13769 -0.00768 3.13160 0.01526 -3.12717 1.25590 -1.82947 -2.90482 0.29300 -0.80311 2.39471 0.92211 -1.18826 2.98050 3.04041 0.93004 -1.18439 -1.16247 3.01035 0.89593 -0.91538 -2.97620 1.19456 -3.03606 1.18631 -0.92612 1.16824 -0.89258 -3.00501 0.07987 -3.06998 -3.11358 0.01975 3.07965 -0.05958 -0.00838 3.13558 -2.83137 0.33536 -0.67182 2.49491 1.43896 -1.67749 -3.10568 0.04792 0.01124 -3.11835 3.11374 -0.04725 -0.00268 3.11951 -0.01185 -3.13325 3.11779 -0.00361 -0.00514 3.12579 -3.12736 0.00357 0.00391 3.12539 3.10303 -0.05867 0.00455 -3.12640 -3.09454 0.05770 -1.54874 2.64838 0.53648 1.55048 -0.53559 -2.64748 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00005 0.00001 0.00001 0.00000 0.00002 0.00012 0.00008 0.00018 0.00016 0.00019 -0.00002 0.00002 0.00009 -0.00011 0.00010 -0.00004 -0.00015 0.00005 0.00011 0.00020 0.00008 0.00017 0.00012 0.00021 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00006 0.00002 -0.00001 -0.00006 -0.00009 0.00005 -0.00001 0.00013 0.00029 0.00035 0.00029 0.00036 0.00025 0.00032 0.00000 0.00003 -0.00006 -0.00003 -0.00003 0.00003 0.00004 0.00009 0.00005 0.00004 0.00002 0.00001 -0.00000 0.00003 -0.00006 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00004 0.00004 0.00001 0.00009 -0.00005 -0.00004 -0.00002 0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00006 0.00001 0.00000 0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00005 -0.00003 -0.00003 0.00006 0.00004 -0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00005 0.00002 0.00003 -0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00006 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00004 0.00004 -0.00008 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00006 -0.00012 -0.00011 0.00001 0.00000 0.00003 0.00006 0.00013 0.00006 -0.00000 -0.00002 0.00001 0.00017 0.00017 -0.00019 -0.00018 -0.00015 0.00008 0.00008 0.00006 -0.00005 0.00006 0.00001 -0.00013 -0.00002 0.00043 0.00052 0.00039 0.00048 0.00047 0.00056 0.00002 -0.00002 0.00001 -0.00005 -0.00009 -0.00006 0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00001 0.00007 0.00008 0.00008 0.00001 0.00003 0.00003 -0.00005 -0.00005 -0.00014 -0.00014 -0.00003 0.00003 0.00006 0.00012 0.00043 0.00045 0.00044 0.00046 0.00038 0.00040 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00102 -0.00098 -0.00098 -0.00103 -0.00099 -0.00099 2.57101 2.55678 2.55780 2.68617 2.70771 2.66069 2.70688 2.54798 2.71683 2.50247 2.53037 2.54087 2.50839 2.83807 2.08528 2.88714 2.88790 2.06847 2.06595 2.08048 2.06056 2.06001 2.08033 2.65451 2.61634 2.04744 2.85950 2.06183 2.06337 2.64008 2.63976 2.62698 2.05041 2.63040 2.04805 2.63617 2.63394 2.83872 2.04609 2.04636 2.05178 1.94374 1.94841 2.06324 2.02948 2.01882 1.94961 1.87824 1.88810 1.91117 1.90647 1.93023 1.90112 1.92933 1.90737 1.92542 1.90891 1.89154 1.91887 1.90860 1.85349 1.93172 1.95812 1.89090 1.92633 1.85143 1.90579 1.95827 1.92890 1.89084 2.10709 2.15829 2.01654 2.09702 2.04670 2.13944 2.14656 2.04590 2.09072 1.95746 1.92523 1.81313 1.93352 1.92683 1.90371 2.08246 2.11623 2.08422 2.10533 2.09272 2.08507 2.09700 2.09388 2.09214 2.09736 2.09176 2.09328 2.08749 2.10124 2.09428 2.09489 2.09576 2.09248 2.21533 2.02585 2.04201 1.85699 1.85663 1.94998 1.87092 1.96142 1.96100 1.07015 -3.11474 -1.02874 -1.00089 1.12336 -3.12301 -1.06143 -3.14032 1.02667 0.98941 3.11467 -1.13428 0.27496 -2.87469 1.32309 -0.84110 -2.87914 3.11941 -0.01368 -0.00468 3.13763 -0.00762 3.13161 0.01513 -3.12719 1.25632 -1.82895 -2.90443 0.29348 -0.80265 2.39527 0.92212 -1.18828 2.98051 3.04035 0.92995 -1.18445 -1.16246 3.01032 0.89592 -0.91538 -2.97618 1.19457 -3.03599 1.18639 -0.92604 1.16826 -0.89255 -3.00498 0.07983 -3.07003 -3.11372 0.01961 3.07962 -0.05955 -0.00832 3.13570 -2.83094 0.33581 -0.67138 2.49537 1.43933 -1.67710 -3.10568 0.04793 0.01122 -3.11836 3.11373 -0.04730 -0.00267 3.11948 -0.01183 -3.13324 3.11780 -0.00361 -0.00515 3.12579 -3.12732 0.00362 0.00390 3.12539 3.10300 -0.05869 0.00455 -3.12641 -3.09452 0.05771 -1.54976 2.64740 0.53551 1.54945 -0.53658 -2.64847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001557 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.514559e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.3605 1.353 1.3535 1.4214 1.4329 1.408 1.4324 1.3483 1.4377 1.3242 1.339 1.3446 1.3274 1.5018 1.1035 1.5278 1.5282 1.0946 1.0933 1.1009 1.0904 1.0901 1.1009 1.4047 1.3845 1.0835 1.5132 1.0911 1.0919 1.3971 1.3969 1.3901 1.085 1.3919 1.0838 1.395 1.3938 1.5022 1.0827 1.0829 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 111.3679 111.6342 118.2171 116.2831 115.6715 111.7044 107.618 108.182 109.5035 109.2296 110.5914 108.9279 110.5437 109.2835 110.32 109.3713 108.3742 109.9421 109.3527 106.1973 110.6813 112.1937 108.3401 110.3695 106.0801 109.1929 112.2014 110.5193 108.3356 120.7261 123.663 115.5391 120.1533 117.2658 122.5792 122.9882 117.2208 119.7908 112.1507 110.3082 103.8842 110.7847 110.3991 109.0764 119.3151 121.2527 119.4167 120.6267 119.9051 119.4646 120.1494 119.9693 119.872 120.1677 119.8469 119.9407 119.6057 120.3897 119.9945 120.03 120.0775 119.8898 126.9271 116.0721 117.0008 106.3994 106.3767 111.725 107.1966 112.3822 112.355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 61.3186 -178.4544 -58.9361 -57.3473 64.3634 -178.9372 -60.8187 -179.9344 58.8203 56.6889 178.4587 -64.9898 15.7441 -164.7172 75.8184 -48.1808 -164.9537 178.7246 -0.7888 -0.2716 179.7764 -0.4401 179.4275 0.8745 -179.1739 71.9575 -104.8211 -166.4338 16.7876 -46.0149 137.2065 52.8328 -68.0822 170.77 174.2024 53.2874 -67.8604 -66.6044 172.4806 51.3328 -52.4473 -170.5236 68.4431 -173.9533 67.9705 -53.0629 66.9353 -51.141 -172.1743 4.5764 -175.897 -178.3949 1.1316 176.4508 -3.4137 -0.4803 179.6553 -162.2256 19.2149 -38.4925 142.948 82.4461 -96.1134 -177.9425 2.7455 0.6437 -178.6683 178.4044 -2.7071 -0.1536 178.7349 -0.6787 -179.5222 178.6363 -0.2071 -0.2947 179.0943 -179.1843 0.2047 0.2238 179.0719 177.7906 -3.3614 0.2606 -179.1296 -177.3038 3.306 -88.7365 151.7409 30.7381 88.8358 -30.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395149297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.676213 4.126526 5.483424 5.343821 6.771779 6.645138 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:-5.2665,-1.7774,.2192;-4.3478,-1.5647,-1.7382;-5.6196,.019,-.9511;2.199,-1.4072,.0141;4.399,-.7128,-.3874;1.1688,1.0544,1.522;1.046,2.6631,-.14;2.5449,2.5838,-1.994;3.1795,-.4043,.2452;3.9495,-3.0827,-.0825;2.6146,-2.6743,.5384;4.9502,-1.9421,.0993;2.6447,.8887,-.3003;1.5987,1.5641,.3501;3.0812,1.4618,-1.4826;-.0936,1.5089,2.0387;-1.2652,.8947,1.304;-2.5258,1.4876,1.4099;-1.116,-.2696,.5468;-3.4719,-.2402,.0263;-3.6293,.9223,.7812;-2.2163,-.8335,-.0927;1.5501,3.1161,-1.2948;-4.6688,-.8834,-.6142;3.3439,-.3279,1.3337;4.3268,-3.9975,.3853;3.8078,-3.2742,-1.1494;2.7001,-2.6056,1.6338;1.8169,-3.3785,.3;5.8683,-2.1058,-.4653;5.2133,-1.8252,1.1618;-.1453,2.5983,2.0078;-.0835,1.1815,3.0803;3.889,1.0007,-2.0383;-2.6466,2.404,1.9781;-.1384,-.7256,.4417;-4.6031,1.3892,.8595;-2.0966,-1.7279,-.6914;1.0919,4.0152,-1.6954; 0.3791762 0.1200600 0.1051238 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= 8.53D-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 1.44923557e+00 -6.68001990e-01 1.47658771e+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 -0.009255026 0.009328466 -0.010991757 0.003288643 0.009249971 0.012219169 -0.009693589 -0.010876398 0.005073438 -0.012800709 0.001310528 0.002563086 0.006970279 -0.006544966 0.008789112 0.006827362 0.008860908 -0.007578280 -0.009456916 -0.005418369 -0.005306425 0.003193950 -0.005185000 0.011090193 -0.002206150 -0.010653363 -0.006236602 0.001385274 0.004215045 0.001773572 0.001108888 0.011351126 -0.004526826 0.009397910 0.007215774 -0.002147985 0.000761866 0.000242436 -0.000503867 0.005696747 0.002050463 0.002820145 0.007743781 0.005913787 0.002425000 -0.007949569 -0.004231678 -0.007983657 0.000449301 -0.000385405 -0.001637734 -0.000597252 -0.004505237 -0.002715128 0.004465061 0.003256415 0.000716885 0.001330083 -0.000710789 0.000063225 -0.004858488 -0.003604766 -0.000974243 0.001045472 0.005663156 0.002494789 -0.005927976 -0.008525040 0.003622908 0.011066488 -0.005628345 -0.003987338 -0.000958129 0.000582532 0.000310813 0.000872532 0.001075794 -0.000988908 -0.000793475 -0.001053059 0.001044654 -0.000445821 -0.001586726 -0.001097513 -0.001128862 -0.000125000 0.000509782 0.000252915 -0.000856791 0.000964822 -0.000311081 -0.001395706 -0.001285290 0.000845601 -0.000155982 0.000964242 0.000783942 0.001080785 -0.000526233 0.001015248 0.001512575 -0.000810758 0.000048071 -0.001096406 -0.000523789 0.002037533 -0.000636891 -0.000420933 -0.001698150 0.000631834 0.001141115 -0.001632679 0.000875248 0.001209312 -0.000873077 -0.001240926 0.000447003 0.012800709 0.004935999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.82177588222 -1253.82178649390 -0.000010611673 -1253.82178652517 -0.000000031270 -1253.82178660584 -0.000000080677 -1253.82178661920 -0.000000013361 -1253.82178662094 -0.000000001733 -1253.82178662071 0.000000000226 -1253.82178662078 -0.000000000070 -1253.82178662072 0.000000000059 -1253.82178662 9 1.249225607546e+03 -7.119776193494e+03 2.526639098068e+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) PT42580.100S 2024-08-23T10:57:25.000 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 -0.056276 -0.110849 -0.109257 -0.036794 -0.110223 0.016068 -0.051870 -0.109952 -0.605325 -0.257382 -0.109225 -0.185995 0.125601 -0.086049 -0.200216 -0.240708 0.775380 -0.517420 0.196034 -0.991356 -0.142339 -0.488635 0.032510 0.972719 0.140570 0.154256 0.167890 0.140026 0.166811 0.164449 0.141460 0.165161 0.185993 0.150679 0.121078 0.177778 0.140295 0.138120 0.136995 -0.00000 -24.71421 -24.71418 -24.70915 -19.18219 -19.15092 -19.14912 -14.32869 -14.32039 -10.43139 -10.29602 -10.29413 -10.25061 -10.25050 -10.24021 -10.23902 -10.22920 -10.21062 -10.20773 -10.20469 -10.20129 -10.19956 -10.19681 -10.19073 -10.19044 -1.31807 -1.23257 -1.22690 -1.10927 -1.09825 -1.02927 -0.99648 -0.90021 -0.88975 -0.84138 -0.81584 -0.79513 -0.77253 -0.74818 -0.71105 -0.70509 -0.69825 -0.65584 -0.65339 -0.63983 -0.62199 -0.60253 -0.59648 -0.59412 -0.57808 -0.56339 -0.55701 -0.53286 -0.52077 -0.51567 -0.49904 -0.48577 -0.48095 -0.47988 -0.47667 -0.47319 -0.46827 -0.46487 -0.46066 -0.45291 -0.44762 -0.44113 -0.43823 -0.42946 -0.42413 -0.42049 -0.41667 -0.41567 -0.39353 -0.38462 -0.37968 -0.37602 -0.36569 -0.36235 -0.36083 -0.34428 -0.31457 -0.31384 -0.29689 -0.28842 -0.27876 -0.27525 -0.27395 -0.26993 -0.05149 -0.04320 -0.04057 -0.03122 -0.00682 0.00077 0.00645 0.01165 0.01665 0.02086 0.02554 0.03305 0.03527 0.03744 0.04362 0.04677 0.05098 0.05299 0.05498 0.06092 0.06232 0.06953 0.07478 0.07624 0.07820 0.08309 0.08745 0.09342 0.09555 0.09878 0.10110 0.10232 0.10562 0.11127 0.11715 0.11737 0.11861 0.12554 0.12599 0.13273 0.13451 0.13968 0.14035 0.14259 0.14594 0.15031 0.15086 0.15938 0.16047 0.16488 0.16717 0.16958 0.17127 0.17309 0.17440 0.17908 0.18296 0.18888 0.19022 0.19217 0.19514 0.19805 0.19932 0.20223 0.20522 0.20859 0.20929 0.21246 0.21444 0.21530 0.21883 0.21920 0.22428 0.22744 0.22939 0.23194 0.23535 0.23812 0.24103 0.24343 0.24498 0.24799 0.24990 0.25321 0.25378 0.25846 0.26336 0.26641 0.27018 0.27497 0.27766 0.28039 0.28221 0.28508 0.28545 0.29046 0.29247 0.29781 0.30315 0.30698 0.30874 0.31232 0.31421 0.31701 0.32473 0.32873 0.33694 0.33863 0.34318 0.34789 0.35482 0.35675 0.35880 0.36397 0.36564 0.37656 0.37731 0.38259 0.38294 0.38765 0.39500 0.40024 0.40376 0.41083 0.41464 0.41925 0.42662 0.43179 0.43570 0.44471 0.44721 0.45742 0.45953 0.46101 0.46984 0.47487 0.47840 0.48494 0.49422 0.50234 0.50613 0.51577 0.52043 0.52313 0.53559 0.53968 0.54353 0.54833 0.55622 0.56455 0.57097 0.57401 0.58091 0.58630 0.59495 0.59968 0.60452 0.61141 0.61529 0.62068 0.62677 0.63390 0.64042 0.64566 0.64928 0.65594 0.66439 0.66894 0.67329 0.67765 0.68038 0.68270 0.68807 0.69112 0.69321 0.70074 0.70853 0.71268 0.72260 0.72450 0.72779 0.73308 0.73637 0.74354 0.75053 0.75834 0.76045 0.76344 0.77776 0.78951 0.79151 0.79828 0.81739 0.83887 0.84230 0.84461 0.86402 0.87048 0.87411 0.88518 0.88861 0.90202 0.91037 0.92060 0.92534 0.93038 0.93865 0.93988 0.95666 0.96820 0.97108 0.98141 0.99701 0.99923 1.00571 1.01715 1.01854 1.02753 1.03204 1.04005 1.05098 1.05607 1.06637 1.07574 1.08535 1.08939 1.09140 1.10666 1.11372 1.12228 1.13479 1.14700 1.15349 1.15887 1.16811 1.17912 1.19171 1.21818 1.22951 1.24274 1.26243 1.27888 1.29391 1.30392 1.31793 1.32971 1.34309 1.34608 1.37254 1.37464 1.38184 1.39063 1.39930 1.40673 1.41625 1.41906 1.42154 1.43476 1.44353 1.44608 1.45902 1.47068 1.48435 1.48757 1.49381 1.49849 1.50538 1.51284 1.51334 1.51920 1.51980 1.52547 1.53505 1.54160 1.55502 1.55822 1.56174 1.56938 1.57139 1.58208 1.58543 1.59034 1.61119 1.61530 1.61677 1.62737 1.63099 1.63931 1.64576 1.65074 1.66255 1.67282 1.68296 1.69988 1.70077 1.70446 1.71102 1.71863 1.73465 1.73680 1.73971 1.75068 1.76167 1.77455 1.78096 1.79174 1.79985 1.80294 1.80347 1.81373 1.81844 1.82478 1.85264 1.86745 1.86998 1.87973 1.90418 1.91079 1.91209 1.91987 1.92797 1.93199 1.94302 1.95245 1.96500 1.97303 1.98693 1.99996 2.01143 2.01422 2.03179 2.04413 2.05500 2.07054 2.08051 2.09306 2.10429 2.11632 2.12521 2.13988 2.14584 2.15525 2.16783 2.17722 2.17980 2.18194 2.22775 2.23567 2.24020 2.27240 2.27648 2.28222 2.29199 2.30365 2.32664 2.33892 2.35242 2.37880 2.39316 2.40418 2.40746 2.42006 2.44361 2.44849 2.47283 2.49969 2.50596 2.52101 2.54694 2.56864 2.57677 2.58650 2.61182 2.62403 2.63317 2.66259 2.66732 2.67493 2.68375 2.69299 2.69742 2.71591 2.71929 2.73450 2.73640 2.74266 2.75921 2.76227 2.77430 2.78323 2.79427 2.80764 2.81032 2.81728 2.82635 2.83512 2.84493 2.84832 2.84990 2.86213 2.87655 2.88796 2.89990 2.90618 2.91576 2.93584 2.93727 2.94455 2.95177 2.95602 2.98079 2.98946 2.99190 3.00626 3.01768 3.03072 3.03187 3.06553 3.08688 3.09697 3.11582 3.13796 3.17782 3.17991 3.21250 3.23262 3.24770 3.25555 3.29432 3.31377 3.35186 3.35865 3.37736 3.40471 3.41466 3.44065 3.45682 3.50152 3.52386 3.59041 3.61314 3.64625 3.68114 3.69404 3.71921 3.74960 3.75158 3.75846 3.76018 3.76873 3.77667 3.78323 3.78781 3.79598 3.82256 3.85708 3.92111 3.92346 3.92810 3.95077 3.96190 3.96613 3.97255 4.00132 4.02046 4.05419 4.06237 4.10952 4.12784 4.15816 4.17147 4.17218 4.19716 4.20967 4.22890 4.29979 4.31479 4.34273 4.42034 4.54475 4.70331 4.84307 4.91128 4.93544 4.93823 5.09509 5.12714 5.14768 5.27128 5.37154 5.44966 5.46947 5.60373 5.75607 5.82772 6.32587 6.34177 6.36895 6.39315 6.39608 6.41431 6.47088 6.73187 6.74169 23.49776 23.63219 23.70128 23.78226 23.84963 23.86013 23.86358 23.90536 23.93655 23.95115 23.95648 23.96848 24.05384 24.08601 24.09354 24.17583 35.63547 35.67468 49.94090 49.94460 49.96994 66.75698 66.76915 66.81984 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 -0.068677 -0.110503 -0.113477 -0.051175 -0.113415 0.000661 -0.052993 -0.107729 -0.676316 -0.248674 -0.111775 -0.198236 0.172373 -0.037826 -0.187383 -0.295079 0.435132 -0.331189 -0.316625 -1.079972 -0.019115 0.124822 0.026449 0.973203 0.148659 0.155993 0.170064 0.143370 0.170972 0.165987 0.143331 0.183541 0.190413 0.153914 0.124311 0.213772 0.143554 0.137817 0.141820 -0.00000 1.33343786e+00 -6.81947792e-01 1.51340953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3893 -1.7333 3.8467 5.4119 -146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245 -7.2275 8.0547 -0.8272 -22.2974 1.4770 5.4245 77.6978 -52.7286 12.8144 -0.6447 -31.8274 37.7292 -23.7406 -11.9231 11.8335 0.8606 -9070.5138 -2515.5842 -1070.5746 -386.3606 30.1963 -89.3994 36.0928 109.3018 83.9766 -1851.3366 -1692.7216 -627.4596 61.2323 62.3044 -49.2482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1253.8217866 6.34E-9 1.237E-5 -3.7208546,4.2639475,-0.5430929,16.8940673,-0.7666472,4.762989 C01 [X(C16H15F3N2O3)] 1.417491 0.6402199 -1.4540823 -0.000006033 0.000007944 -0.000003901 0.000000423 0.000006654 0.000012248 -0.000012663 -0.000005908 0.000004511 -0.000013278 0.000035347 0.000000449 -0.000004993 0.000004809 -0.000006137 -0.000019152 -0.000004231 -0.000017310 -0.000015284 -0.000018134 0.000005971 0.000014607 0.000011460 0.000016930 0.000033314 -0.000029275 -0.000016546 0.000003689 0.000014928 0.000013691 -0.000008941 -0.000024627 -0.000000269 -0.000000910 -0.000012413 -0.000003394 -0.000018367 -0.000004123 -0.000008182 0.000044213 0.000015558 0.000028107 -0.000012118 -0.000007690 -0.000005384 0.000033044 0.000010621 0.000000244 -0.000033335 -0.000003833 0.000007290 0.000000715 0.000010408 0.000006631 0.000004522 0.000001170 -0.000005853 0.000009989 0.000005279 0.000003846 -0.000002129 -0.000008040 -0.000006110 -0.000011343 0.000005782 0.000007243 -0.000005360 0.000000876 -0.000030057 0.000034725 -0.000018724 -0.000024705 -0.000005549 0.000006355 0.000009843 -0.000001364 -0.000008070 -0.000004733 -0.000000616 -0.000004658 -0.000004063 0.000004705 0.000002253 0.000002357 0.000002741 -0.000000367 0.000003513 -0.000003869 0.000000443 0.000002194 -0.000003830 0.000002919 0.000002602 -0.000003081 0.000001680 0.000000554 -0.000000793 -0.000003235 0.000002536 -0.000002357 -0.000000449 0.000000364 0.000003741 0.000002819 -0.000000432 -0.000006757 -0.000000975 0.000001710 0.000001945 0.000005114 0.000004878 -0.000002293 -0.000003154 -0.000003117 0.000002039 0.000005485 0.000002482 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:-5.0222,2.0573,-.4234;-4.1853,1.772,1.5613;-5.5012,.2625,.7038;2.4055,1.3293,.0378;4.5545,.5252,.5048;1.3154,-1.0577,-1.546;1.0575,-2.6833,.0837;2.491,-2.7031,1.9903;3.3454,.2845,-.1753;4.2282,2.918,.2236;2.8987,2.5829,-.4504;5.1801,1.7339,.0583;2.7311,-.9896,.3296;1.6785,-1.6047,-.3684;3.0975,-1.6004,1.5168;.0524,-1.4438,-2.1142;-1.1146,-.7856,-1.4111;-2.3971,-1.3162,-1.571;-.9381,.3589,-.6299;-3.31,.4338,-.1931;-3.4947,-.7085,-.9723;-2.0329,.9648,-.0202;1.498,-3.177,1.2479;-4.4975,1.1236,.4156;3.5449,.2166,-1.2585;4.6646,3.8207,-.2153;4.0575,3.1002,1.288;3.0201,2.5265,-1.5432;2.127,3.3206,-.2286;6.0839,1.8453,.6574;5.4753,1.6205,-.9962;-.0515,-2.5299,-2.1032;.1152,-1.1018,-3.1492;3.9056,-1.1866,2.1081;-2.5404,-2.2172,-2.1583;.0554,.7662,-.483;-4.4859,-1.1273,-1.0924;-1.8928,1.8435,.5971;.984,-4.0592,1.6172; Gaussian 16 GINC-HOYO ALCAMI Optimization Benzpyrimoxan CONF1 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:-5.0222,2.0573,-.4234;-4.1853,1.772,1.5613;-5.5012,.2625,.7038;2.4055,1.3293,.0378;4.5545,.5252,.5048;1.3154,-1.0577,-1.546;1.0575,-2.6833,.0837;2.491,-2.7031,1.9903;3.3454,.2845,-.1753;4.2282,2.918,.2236;2.8987,2.5829,-.4504;5.1801,1.7339,.0583;2.7311,-.9896,.3296;1.6785,-1.6047,-.3684;3.0975,-1.6004,1.5168;.0524,-1.4438,-2.1142;-1.1146,-.7856,-1.4111;-2.3971,-1.3162,-1.571;-.9381,.3589,-.6299;-3.31,.4338,-.1931;-3.4947,-.7085,-.9723;-2.0329,.9648,-.0202;1.498,-3.177,1.2479;-4.4975,1.1236,.4156;3.5449,.2166,-1.2585;4.6646,3.8207,-.2153;4.0575,3.1002,1.288;3.0201,2.5265,-1.5432;2.127,3.3206,-.2286;6.0839,1.8453,.6574;5.4753,1.6205,-.9962;-.0515,-2.5299,-2.1032;.1152,-1.1018,-3.1492;3.9056,-1.1866,2.1081;-2.5404,-2.2172,-2.1583;.0554,.7662,-.483;-4.4859,-1.1273,-1.0924;-1.8928,1.8435,.5971;.984,-4.0592,1.6172; Optimization Benzpyrimoxan CONF1 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 1.3605 1.353 1.3535 1.4214 1.4329 1.408 1.4324 1.3483 1.4377 1.3242 1.339 1.3446 1.3274 1.5018 1.1035 1.5278 1.5282 1.0946 1.0933 1.1009 1.0904 1.0901 1.1009 1.4047 1.3845 1.0835 1.5132 1.0911 1.0919 1.3971 1.3969 1.3901 1.085 1.3919 1.0838 1.395 1.3938 1.5022 1.0827 1.0829 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 111.3679 111.6342 118.2171 116.2831 115.6715 111.7044 107.618 108.182 109.5035 109.2296 110.5914 108.9279 110.5437 109.2835 110.32 109.3713 108.3742 109.9421 109.3527 106.1973 110.6813 112.1937 108.3401 110.3695 106.0801 109.1929 112.2014 110.5193 108.3356 120.7261 123.663 115.5391 120.1533 117.2658 122.5792 122.9882 117.2208 119.7908 112.1507 110.3082 103.8842 110.7847 110.3991 109.0764 119.3151 121.2527 119.4167 120.6267 119.9051 119.4646 120.1494 119.9693 119.872 120.1677 119.8469 119.9407 119.6057 120.3897 119.9945 120.03 120.0775 119.8898 126.9271 116.0721 117.0008 106.3994 106.3767 111.725 107.1966 112.3822 112.355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 61.3186 -178.4544 -58.9361 -57.3473 64.3634 -178.9372 -60.8187 -179.9344 58.8203 56.6889 178.4587 -64.9898 15.7441 -164.7172 75.8184 -48.1808 -164.9537 178.7246 -0.7888 -0.2716 179.7764 -0.4401 179.4275 0.8745 -179.1739 71.9575 -104.8211 -166.4338 16.7876 -46.0149 137.2065 52.8328 -68.0822 170.77 174.2024 53.2874 -67.8604 -66.6044 172.4806 51.3328 -52.4473 -170.5236 68.4431 -173.9533 67.9705 -53.0629 66.9353 -51.141 -172.1743 4.5764 -175.897 -178.3949 1.1316 176.4508 -3.4137 -0.4803 179.6553 -162.2256 19.2149 -38.4925 142.948 82.4461 -96.1134 -177.9425 2.7455 0.6437 -178.6683 178.4044 -2.7071 -0.1536 178.7349 -0.6787 -179.5222 178.6363 -0.2071 -0.2947 179.0943 -179.1843 0.2047 0.2238 179.0719 177.7906 -3.3614 0.2606 -179.1296 -177.3038 3.306 -88.7365 151.7409 30.7381 88.8358 -30.6868 -151.6896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00156 0.00376 0.00519 0.00937 0.00965 0.01309 0.01460 0.01599 0.01681 0.01756 0.01840 0.01959 0.02091 0.02162 0.02413 0.02560 0.02773 0.02828 0.02941 0.03025 0.03216 0.03468 0.04012 0.04033 0.04694 0.04839 0.05154 0.05739 0.06000 0.06267 0.06530 0.07190 0.07224 0.07535 0.08379 0.09495 0.09902 0.10153 0.10258 0.10964 0.11687 0.11719 0.11919 0.12012 0.12243 0.12515 0.12961 0.13030 0.13495 0.14294 0.14961 0.18481 0.19172 0.19179 0.19314 0.19985 0.20138 0.20320 0.20874 0.21120 0.21840 0.23103 0.23382 0.24169 0.24386 0.24850 0.25038 0.25873 0.26122 0.26397 0.26943 0.27087 0.29244 0.29581 0.30317 0.30384 0.31325 0.31896 0.32021 0.32448 0.33061 0.33284 0.33332 0.33657 0.34216 0.34275 0.34300 0.34313 0.35148 0.35345 0.35514 0.35640 0.35974 0.36041 0.36103 0.38069 0.38368 0.41212 0.41865 0.42443 0.44513 0.46210 0.46684 0.46924 0.50105 0.50243 0.50824 0.51316 0.53622 0.59561 Angle between quadratic step and forces= 76.87 degrees. 1 2 0.00047428 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.57097 2.55674 2.55779 2.68608 2.70776 2.66073 2.70690 2.54794 2.71687 2.50244 2.53038 2.54088 2.50834 2.83808 2.08531 2.88712 2.88790 2.06847 2.06595 2.08048 2.06056 2.06001 2.08033 2.65457 2.61633 2.04744 2.85945 2.06182 2.06337 2.64009 2.63975 2.62699 2.05042 2.63040 2.04806 2.63618 2.63396 2.83874 2.04610 2.04636 2.05179 1.94374 1.94838 2.06328 2.02952 2.01885 1.94961 1.87829 1.88813 1.91120 1.90642 1.93018 1.90115 1.92935 1.90736 1.92545 1.90889 1.89149 1.91885 1.90856 1.85349 1.93175 1.95815 1.89089 1.92631 1.85145 1.90578 1.95828 1.92893 1.89081 2.10707 2.15833 2.01654 2.09707 2.04667 2.13941 2.14655 2.04589 2.09074 1.95740 1.92524 1.81312 1.93356 1.92683 1.90374 2.08244 2.11626 2.08421 2.10533 2.09274 2.08505 2.09700 2.09386 2.09216 2.09732 2.09172 2.09336 2.08751 2.10120 2.09430 2.09492 2.09575 2.09247 2.21530 2.02584 2.04205 1.85702 1.85662 1.94997 1.87093 1.96144 1.96097 1.07021 -3.11462 -1.02863 -1.00090 1.12335 -3.12304 -1.06149 -3.14045 1.02661 0.98941 3.11469 -1.13429 0.27479 -2.87486 1.32328 -0.84091 -2.87899 3.11933 -0.01377 -0.00474 3.13769 -0.00768 3.13160 0.01526 -3.12717 1.25590 -1.82947 -2.90482 0.29300 -0.80311 2.39471 0.92211 -1.18826 2.98050 3.04041 0.93004 -1.18439 -1.16247 3.01035 0.89593 -0.91538 -2.97620 1.19456 -3.03606 1.18631 -0.92612 1.16824 -0.89258 -3.00501 0.07987 -3.06998 -3.11358 0.01975 3.07965 -0.05958 -0.00838 3.13558 -2.83137 0.33536 -0.67182 2.49491 1.43896 -1.67749 -3.10568 0.04792 0.01124 -3.11835 3.11374 -0.04725 -0.00268 3.11951 -0.01185 -3.13325 3.11779 -0.00361 -0.00514 3.12579 -3.12736 0.00357 0.00391 3.12539 3.10303 -0.05867 0.00455 -3.12640 -3.09454 0.05770 -1.54874 2.64838 0.53648 1.55048 -0.53559 -2.64748 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00003 0.00015 -0.00009 -0.00006 -0.00003 0.00005 -0.00008 0.00006 -0.00005 -0.00005 0.00006 -0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00001 -0.00000 0.00007 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00005 -0.00004 -0.00000 -0.00007 -0.00007 -0.00001 0.00007 0.00009 -0.00005 -0.00004 0.00002 -0.00004 0.00002 0.00009 0.00004 0.00006 0.00001 -0.00007 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00003 -0.00000 -0.00005 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00005 0.00002 0.00002 -0.00006 -0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00000 0.00006 -0.00000 -0.00006 -0.00003 0.00007 -0.00004 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00008 -0.00014 -0.00011 0.00000 -0.00002 0.00003 0.00006 0.00016 0.00001 0.00002 0.00001 0.00006 0.00009 0.00017 -0.00026 -0.00023 -0.00022 0.00017 0.00008 0.00010 -0.00003 0.00004 0.00002 -0.00016 -0.00003 0.00054 0.00067 0.00048 0.00062 0.00061 0.00075 0.00005 -0.00000 0.00006 -0.00006 -0.00012 -0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00009 0.00010 0.00009 -0.00001 0.00000 -0.00000 -0.00014 -0.00006 -0.00027 -0.00018 -0.00001 0.00001 0.00012 0.00014 0.00049 0.00050 0.00050 0.00052 0.00043 0.00045 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00011 -0.00001 -0.00009 0.00002 0.00004 0.00001 0.00003 0.00001 0.00002 0.00009 0.00010 -0.00002 -0.00004 -0.00006 -0.00008 0.00001 -0.00001 0.00005 0.00003 -0.00060 -0.00058 -0.00057 -0.00064 -0.00061 -0.00061 0.00003 0.00005 0.00003 0.00015 -0.00009 -0.00006 -0.00003 0.00005 -0.00008 0.00006 -0.00005 -0.00005 0.00006 -0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00001 -0.00000 0.00007 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00005 -0.00004 -0.00000 -0.00007 -0.00007 -0.00001 0.00007 0.00009 -0.00005 -0.00004 0.00002 -0.00004 0.00002 0.00009 0.00004 0.00006 0.00001 -0.00007 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00003 -0.00000 -0.00005 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00005 0.00002 0.00002 -0.00006 -0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00000 0.00006 -0.00000 -0.00006 -0.00003 0.00007 -0.00004 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00008 -0.00014 -0.00011 0.00000 -0.00002 0.00003 0.00006 0.00016 0.00001 0.00002 0.00001 0.00006 0.00009 0.00017 -0.00026 -0.00023 -0.00022 0.00017 0.00008 0.00010 -0.00003 0.00004 0.00002 -0.00016 -0.00003 0.00054 0.00067 0.00048 0.00062 0.00061 0.00075 0.00005 -0.00000 0.00006 -0.00006 -0.00012 -0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00009 0.00010 0.00009 -0.00001 0.00000 -0.00000 -0.00014 -0.00006 -0.00027 -0.00018 -0.00001 0.00001 0.00012 0.00014 0.00049 0.00050 0.00050 0.00052 0.00043 0.00045 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00011 -0.00001 -0.00009 0.00002 0.00004 0.00001 0.00003 0.00001 0.00002 0.00009 0.00010 -0.00002 -0.00004 -0.00006 -0.00008 0.00001 -0.00001 0.00005 0.00003 -0.00060 -0.00058 -0.00057 -0.00064 -0.00061 -0.00061 2.57100 2.55679 2.55782 2.68623 2.70767 2.66067 2.70687 2.54799 2.71680 2.50249 2.53033 2.54083 2.50840 2.83805 2.08525 2.88714 2.88790 2.06846 2.06594 2.08048 2.06056 2.06001 2.08032 2.65446 2.61634 2.04744 2.85952 2.06182 2.06336 2.64005 2.63975 2.62697 2.05041 2.63039 2.04804 2.63617 2.63394 2.83865 2.04608 2.04635 2.05178 1.94373 1.94842 2.06327 2.02948 2.01881 1.94960 1.87822 1.88806 1.91118 1.90649 1.93027 1.90110 1.92931 1.90738 1.92540 1.90891 1.89158 1.91889 1.90862 1.85350 1.93168 1.95810 1.89091 1.92632 1.85144 1.90579 1.95827 1.92889 1.89085 2.10710 2.15830 2.01654 2.09702 2.04669 2.13945 2.14657 2.04588 2.09073 1.95744 1.92526 1.81315 1.93349 1.92683 1.90372 2.08246 2.11621 2.08424 2.10533 2.09270 2.08509 2.09699 2.09387 2.09216 2.09738 2.09172 2.09330 2.08748 2.10127 2.09426 2.09488 2.09578 2.09247 2.21533 2.02587 2.04199 1.85699 1.85661 1.94999 1.87090 1.96144 1.96101 1.07013 -3.11476 -1.02874 -1.00090 1.12334 -3.12301 -1.06143 -3.14029 1.02662 0.98943 3.11470 -1.13423 0.27487 -2.87469 1.32302 -0.84114 -2.87921 3.11950 -0.01368 -0.00464 3.13766 -0.00764 3.13162 0.01510 -3.12721 1.25643 -1.82880 -2.90434 0.29361 -0.80250 2.39545 0.92216 -1.18826 2.98056 3.04035 0.92992 -1.18444 -1.16243 3.01033 0.89597 -0.91540 -2.97621 1.19454 -3.03597 1.18641 -0.92603 1.16823 -0.89257 -3.00501 0.07973 -3.07004 -3.11384 0.01957 3.07964 -0.05957 -0.00827 3.13572 -2.83088 0.33587 -0.67132 2.49543 1.43939 -1.67705 -3.10567 0.04793 0.01123 -3.11835 3.11372 -0.04736 -0.00269 3.11942 -0.01183 -3.13321 3.11781 -0.00358 -0.00513 3.12581 -3.12727 0.00368 0.00389 3.12535 3.10297 -0.05875 0.00456 -3.12641 -3.09449 0.05773 -1.54934 2.64780 0.53591 1.54984 -0.53620 -2.64809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001518 0.000474 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.550042e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.3605 1.353 1.3535 1.4214 1.4329 1.408 1.4324 1.3483 1.4377 1.3242 1.339 1.3446 1.3274 1.5018 1.1035 1.5278 1.5282 1.0946 1.0933 1.1009 1.0904 1.0901 1.1009 1.4047 1.3845 1.0835 1.5132 1.0911 1.0919 1.3971 1.3969 1.3901 1.085 1.3919 1.0838 1.395 1.3938 1.5022 1.0827 1.0829 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 111.3679 111.6342 118.2171 116.2831 115.6715 111.7044 107.618 108.182 109.5035 109.2296 110.5914 108.9279 110.5437 109.2835 110.32 109.3713 108.3742 109.9421 109.3527 106.1973 110.6813 112.1937 108.3401 110.3695 106.0801 109.1929 112.2014 110.5193 108.3356 120.7261 123.663 115.5391 120.1533 117.2658 122.5792 122.9882 117.2208 119.7908 112.1507 110.3082 103.8842 110.7847 110.3991 109.0764 119.3151 121.2527 119.4167 120.6267 119.9051 119.4646 120.1494 119.9693 119.872 120.1677 119.8469 119.9407 119.6057 120.3897 119.9945 120.03 120.0775 119.8898 126.9271 116.0721 117.0008 106.3994 106.3767 111.725 107.1966 112.3822 112.355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 61.3186 -178.4544 -58.9361 -57.3473 64.3634 -178.9372 -60.8187 -179.9344 58.8203 56.6889 178.4587 -64.9898 15.7441 -164.7172 75.8184 -48.1808 -164.9537 178.7246 -0.7888 -0.2716 179.7764 -0.4401 179.4275 0.8745 -179.1739 71.9575 -104.8211 -166.4338 16.7876 -46.0149 137.2065 52.8328 -68.0822 170.77 174.2024 53.2874 -67.8604 -66.6044 172.4806 51.3328 -52.4473 -170.5236 68.4431 -173.9533 67.9705 -53.0629 66.9353 -51.141 -172.1743 4.5764 -175.897 -178.3949 1.1316 176.4508 -3.4137 -0.4803 179.6553 -162.2256 19.2149 -38.4925 142.948 82.4461 -96.1134 -177.9425 2.7455 0.6437 -178.6683 178.4044 -2.7071 -0.1536 178.7349 -0.6787 -179.5222 178.6363 -0.2071 -0.2947 179.0943 -179.1843 0.2047 0.2238 179.0719 177.7906 -3.3614 0.2606 -179.1296 -177.3038 3.306 -88.7365 151.7409 30.7381 88.8358 -30.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2090.1297926851 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 -0.0400914260 0.000000 2.172755 0.000000 2.172876 2.178393 0.000000 7.477512 6.779082 8.006081 0.000000 9.742838 8.891359 10.061140 2.341610 0.000000 7.150443 6.922498 7.298696 3.065055 4.147672 0.000000 7.726208 7.037134 7.216631 4.233254 4.764537 2.316310 0.000000 9.216080 8.048873 8.621244 4.481017 4.109277 4.073707 2.385478 0.000000 8.556927 7.870226 8.890206 1.421413 1.407997 2.793073 3.756288 3.787555 0.000000 9.312830 8.595924 10.096682 2.425003 2.431292 5.236588 6.437969 6.142877 2.805980 0.000000 7.938353 7.408656 8.790607 1.432885 2.808663 4.118375 5.604334 5.836509 2.357488 1.527798 0.000000 10.218770 9.485346 10.801477 2.804032 1.432431 5.030187 6.042232 5.536310 2.349780 1.528208 2.486824 0.000000 8.364442 7.548538 8.335376 2.359705 2.376969 2.350876 2.393781 2.398304 1.501848 4.185844 3.660450 3.672683 0.000000 7.636309 7.036388 7.495656 3.049844 3.683718 1.348313 1.324233 2.725800 2.526792 5.225450 4.362471 4.856857 1.404738 0.000000 9.114390 8.025849 8.835640 3.353985 2.768586 3.584835 2.718061 1.344578 2.545102 4.833875 4.627018 4.193119 1.384502 2.359470 0.000000 6.392897 6.466074 6.457249 4.225914 5.568201 1.437708 2.716128 4.937554 4.194053 6.475162 5.204225 6.411766 3.654240 2.391241 4.741380 0.000000 4.932268 4.980574 4.981336 4.354680 6.125992 2.448908 3.248664 5.314754 4.750149 6.703305 5.326950 6.937607 4.226192 3.091881 5.193999 1.513158 0.000000 4.425931 4.748306 4.159665 5.714156 7.484948 3.721557 4.067138 6.204863 6.122606 8.064920 6.671115 8.328949 5.478779 4.259152 6.309148 2.512278 1.397074 0.000000 4.428005 4.164479 4.754995 3.545012 5.611076 2.815006 3.707679 5.291496 4.308191 5.828202 4.438410 6.308458 4.025139 3.281878 4.973195 2.536576 1.396894 2.412505 0.000000 2.370765 2.373803 2.373877 5.789784 7.895935 5.044718 5.372939 6.946873 6.657064 7.947851 6.575123 8.592706 6.228448 5.391798 6.936634 4.303749 2.791100 2.407204 2.412919 0.000000 3.206907 3.612316 2.788965 6.323309 8.276034 4.856722 5.073220 6.970204 6.957535 8.615288 7.209724 9.070741 6.366593 5.284866 7.102589 3.798252 2.421389 1.390142 2.791476 1.395006 0.000000 3.208111 2.790283 3.612004 4.453703 6.622936 4.198806 4.782352 6.161313 5.423376 6.563180 5.208057 7.254305 5.161165 4.527522 5.938297 3.812531 2.417024 2.782226 1.391946 1.393832 2.417242 0.000000 8.526695 7.542644 7.817648 4.753327 4.857982 3.511481 1.339017 1.327357 4.173739 6.756558 6.166208 6.252167 2.673664 2.262057 2.261879 4.049311 4.428801 5.155640 4.686461 6.183135 5.995782 5.588395 0.000000 1.360498 1.352970 1.353524 6.916379 9.072246 6.511233 6.742543 8.121783 7.909770 8.910336 7.588360 9.703404 7.531645 6.797203 8.143503 5.804658 4.292569 3.783019 3.787781 1.502194 2.507687 2.507869 7.425272 0.000000 8.802382 8.374257 9.256665 2.053532 2.055142 2.584050 4.049479 4.493294 1.103496 3.156117 2.582662 2.590358 2.153831 2.755481 3.347187 3.960663 4.768562 6.144495 4.529151 6.940629 7.105885 5.762450 4.689106 8.264781 0.000000 9.848205 9.256095 10.809698 3.372686 3.375143 6.065234 7.443361 7.221443 3.774486 1.094590 2.169331 2.166869 5.212899 6.194755 5.902940 7.252154 7.486511 8.837047 6.598997 8.664041 9.362695 7.283606 7.818951 9.571664 3.915598 0.000000 9.298251 8.353634 9.988121 2.725451 2.736992 5.730494 6.625645 6.051815 3.252105 1.093256 2.152340 2.153823 4.404969 5.526150 4.803034 6.947197 7.009646 8.327055 6.012409 7.973876 8.754964 6.585142 6.779000 8.823607 3.881033 1.774195 0.000000 8.133457 7.882012 9.098789 2.076235 3.248713 3.968959 5.800115 6.333577 2.646401 2.175847 1.100941 2.803276 3.994186 4.499637 5.138170 4.989689 5.299418 6.641783 4.604392 6.802378 7.296118 5.503775 6.529667 7.894289 2.385871 2.478430 3.069354 0.000000 7.262525 6.741440 8.271044 2.028251 3.774315 4.643668 6.106436 6.429661 3.271870 2.186712 1.090403 3.452732 4.387923 4.947602 5.310764 5.528029 5.363502 6.615800 4.281057 6.155886 6.956206 4.785131 6.692816 7.008934 3.564604 2.586499 2.464882 1.776661 0.000000 11.160637 10.309260 11.692879 3.765811 2.026134 6.001799 6.789900 5.947540 3.260240 2.186948 3.452146 1.090112 4.402907 5.688766 4.640081 7.408068 7.938496 9.321423 7.292182 9.537373 10.046251 8.192546 6.826595 10.608804 3.573510 2.584299 2.465525 3.833254 4.315013 0.000000 10.522224 9.994620 11.190118 3.252380 2.073784 4.977972 6.261503 6.043051 2.644870 2.174103 2.804128 1.100865 4.012596 5.021110 4.726880 6.328358 7.027735 8.421977 6.546614 8.901398 9.267436 7.599749 6.623476 10.084528 2.401305 2.471440 3.068716 2.673603 3.832897 1.776312 0.000000 6.969404 7.001735 6.736227 5.051168 6.111513 2.084775 2.456872 4.821999 4.814220 7.308162 6.129932 7.086741 4.004238 2.618953 4.887175 1.091068 2.156800 2.694106 3.361833 4.801060 4.056126 4.525306 3.748285 6.281732 4.603378 8.132435 7.751257 5.942713 6.518305 8.025413 6.999813 0.000000 6.618414 6.995925 6.946346 4.616572 5.975464 2.003151 3.720364 5.884169 4.604344 6.667159 5.348653 6.631912 4.353992 3.229560 5.560031 1.091888 2.152590 2.974629 3.096798 4.777966 4.233809 4.321614 5.054988 6.240028 4.132309 7.316831 7.272341 4.917557 5.668749 7.668217 6.385717 1.778024 0.000000 9.830361 8.632190 9.620763 3.586880 2.433437 4.480835 3.801272 2.077138 2.773392 4.527961 4.665676 3.788846 2.140392 3.356644 1.083458 5.721906 6.143864 7.299026 5.774582 7.744987 8.029945 6.665087 3.240034 8.877677 3.665032 5.572014 4.367101 5.282300 5.379388 4.005241 4.469916 5.932781 6.481734 0.000000 5.238431 5.696965 4.807003 6.470110 8.059180 4.072649 4.264817 6.539265 6.695768 8.823677 7.452622 8.951568 5.956919 4.623677 6.758092 2.706074 2.154214 1.085035 3.397003 3.388570 2.143285 3.867114 5.369511 4.649375 6.615463 9.599176 9.147879 7.334904 7.495025 9.940398 8.962736 2.509062 3.046065 7.798336 0.000000 5.239571 4.814052 5.704250 2.472053 4.612546 2.458454 3.636533 4.907623 3.339223 4.747773 3.374270 5.243241 3.301786 2.875478 4.342052 2.746826 2.153701 3.396300 1.083785 3.394183 3.875178 2.148216 4.541486 4.654523 3.616654 5.535935 4.959886 3.607263 3.298648 6.229610 5.510773 3.674332 3.256030 5.034875 4.294830 0.000000 3.298037 3.941898 2.487760 7.402888 9.327924 5.819380 5.876534 7.788664 8.010164 9.696931 8.289098 10.145991 7.356983 6.225107 8.033579 4.662666 3.403469 2.151213 3.874164 2.151413 1.082749 3.397591 6.744259 2.709417 8.144165 10.439505 9.824801 8.360220 8.016183 11.118410 10.333686 4.759490 5.039955 8.981221 2.471622 4.957812 0.000000 3.298486 2.488059 3.940961 4.364939 6.581420 4.827265 5.427744 6.467655 5.519602 6.225819 4.960118 7.094264 5.429395 5.057326 6.132632 4.684201 3.398614 3.865023 2.149654 2.149359 3.397206 1.082888 6.093152 2.708397 5.971563 6.897075 6.120722 5.402275 4.361464 7.977023 7.541763 5.459746 5.171247 6.714584 4.949821 2.474455 4.289939 0.000000 8.811909 7.792794 7.846596 5.792269 5.916242 4.373154 2.061501 2.061398 5.258968 7.819653 7.215115 7.321010 3.759350 3.232535 3.243815 4.650896 4.928522 5.396319 5.316270 6.473184 6.163653 6.084672 1.085761 7.638863 5.754103 8.888059 7.798109 7.583196 7.692454 7.860863 7.698072 4.153604 5.676213 4.126526 5.483424 5.343821 6.771779 6.645138 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:-5.2665,-1.7774,.2192;-4.3478,-1.5647,-1.7382;-5.6196,.019,-.9511;2.199,-1.4072,.0141;4.399,-.7128,-.3874;1.1688,1.0544,1.522;1.046,2.6631,-.14;2.5449,2.5838,-1.994;3.1795,-.4043,.2452;3.9495,-3.0827,-.0825;2.6146,-2.6743,.5384;4.9502,-1.9421,.0993;2.6447,.8887,-.3003;1.5987,1.5641,.3501;3.0812,1.4618,-1.4826;-.0936,1.5089,2.0387;-1.2652,.8947,1.304;-2.5258,1.4876,1.4099;-1.116,-.2696,.5468;-3.4719,-.2402,.0263;-3.6293,.9223,.7812;-2.2163,-.8335,-.0927;1.5501,3.1161,-1.2948;-4.6688,-.8834,-.6142;3.3439,-.3279,1.3337;4.3268,-3.9975,.3853;3.8078,-3.2742,-1.1494;2.7001,-2.6056,1.6338;1.8169,-3.3785,.3;5.8683,-2.1058,-.4653;5.2133,-1.8252,1.1618;-.1453,2.5983,2.0078;-.0835,1.1815,3.0803;3.889,1.0007,-2.0383;-2.6466,2.404,1.9781;-.1384,-.7256,.4417;-4.6031,1.3892,.8595;-2.0966,-1.7279,-.6914;1.0919,4.0152,-1.6954; 0.3791762 0.1200600 0.1051238 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= 8.53D-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 -1253.82178662087 -1253.82178662 1 1.249225606939e+03 -7.119776193168e+03 2.526639098349e+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 75.41% 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 4.06D+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= 5.61D+01 1.25D+00. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 6.37D-01 6.21D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 3.15D-03 6.67D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 9.45D-06 2.76D-04. 112 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 1.38D-08 8.83D-06. 48 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.72D-11 2.57D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 2.24D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 748 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.084 -12.835 207.305 -8.166 0.049 175.393 321.928 -25.264 310.015 -11.693 7.021 293.019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29442.200S 2024-08-23T11:59:00.000 -24.71421 -24.71418 -24.70915 -19.18219 -19.15092 -19.14912 -14.32869 -14.32039 -10.43139 -10.29602 -10.29413 -10.25061 -10.25050 -10.24021 -10.23902 -10.22920 -10.21062 -10.20773 -10.20469 -10.20129 -10.19956 -10.19681 -10.19073 -10.19044 -1.31807 -1.23257 -1.22690 -1.10927 -1.09825 -1.02927 -0.99648 -0.90021 -0.88975 -0.84138 -0.81584 -0.79513 -0.77253 -0.74818 -0.71105 -0.70509 -0.69825 -0.65584 -0.65339 -0.63983 -0.62199 -0.60253 -0.59648 -0.59412 -0.57808 -0.56339 -0.55701 -0.53286 -0.52077 -0.51567 -0.49904 -0.48577 -0.48095 -0.47988 -0.47667 -0.47319 -0.46827 -0.46487 -0.46066 -0.45291 -0.44762 -0.44113 -0.43823 -0.42946 -0.42413 -0.42049 -0.41667 -0.41567 -0.39353 -0.38462 -0.37968 -0.37602 -0.36569 -0.36235 -0.36083 -0.34428 -0.31457 -0.31384 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1.29391 1.30392 1.31793 1.32971 1.34309 1.34608 1.37254 1.37464 1.38184 1.39063 1.39930 1.40673 1.41625 1.41906 1.42154 1.43476 1.44353 1.44608 1.45902 1.47068 1.48435 1.48757 1.49381 1.49849 1.50538 1.51284 1.51334 1.51920 1.51980 1.52547 1.53505 1.54160 1.55502 1.55822 1.56174 1.56938 1.57139 1.58208 1.58543 1.59034 1.61119 1.61530 1.61677 1.62737 1.63099 1.63931 1.64576 1.65074 1.66255 1.67282 1.68296 1.69988 1.70077 1.70446 1.71102 1.71863 1.73465 1.73680 1.73971 1.75068 1.76167 1.77455 1.78096 1.79174 1.79985 1.80294 1.80347 1.81373 1.81844 1.82478 1.85264 1.86745 1.86998 1.87973 1.90418 1.91079 1.91209 1.91987 1.92797 1.93199 1.94302 1.95245 1.96500 1.97303 1.98693 1.99996 2.01143 2.01422 2.03179 2.04413 2.05500 2.07054 2.08051 2.09306 2.10429 2.11632 2.12521 2.13988 2.14584 2.15525 2.16783 2.17722 2.17980 2.18194 2.22775 2.23567 2.24020 2.27240 2.27648 2.28222 2.29199 2.30365 2.32664 2.33892 2.35242 2.37880 2.39316 2.40418 2.40746 2.42006 2.44361 2.44849 2.47283 2.49969 2.50596 2.52101 2.54694 2.56864 2.57677 2.58650 2.61182 2.62403 2.63317 2.66259 2.66732 2.67493 2.68375 2.69299 2.69742 2.71591 2.71929 2.73450 2.73640 2.74266 2.75921 2.76227 2.77430 2.78323 2.79427 2.80764 2.81032 2.81728 2.82635 2.83512 2.84493 2.84832 2.84990 2.86213 2.87655 2.88796 2.89990 2.90618 2.91576 2.93584 2.93727 2.94455 2.95177 2.95602 2.98079 2.98946 2.99190 3.00626 3.01768 3.03072 3.03187 3.06553 3.08688 3.09697 3.11582 3.13796 3.17782 3.17991 3.21250 3.23262 3.24770 3.25555 3.29432 3.31377 3.35186 3.35865 3.37736 3.40471 3.41466 3.44065 3.45682 3.50152 3.52386 3.59041 3.61314 3.64625 3.68114 3.69404 3.71921 3.74960 3.75158 3.75846 3.76018 3.76873 3.77667 3.78323 3.78781 3.79598 3.82256 3.85708 3.92111 3.92346 3.92810 3.95077 3.96190 3.96613 3.97255 4.00132 4.02046 4.05419 4.06237 4.10952 4.12784 4.15816 4.17147 4.17218 4.19716 4.20967 4.22890 4.29979 4.31479 4.34273 4.42034 4.54475 4.70331 4.84307 4.91128 4.93544 4.93823 5.09509 5.12714 5.14768 5.27128 5.37154 5.44966 5.46947 5.60373 5.75607 5.82772 6.32587 6.34177 6.36895 6.39315 6.39608 6.41431 6.47088 6.73187 6.74169 23.49776 23.63219 23.70128 23.78226 23.84963 23.86013 23.86358 23.90536 23.93655 23.95115 23.95648 23.96848 24.05384 24.08601 24.09354 24.17583 35.63547 35.67468 49.94090 49.94460 49.96994 66.75698 66.76915 66.81984 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 -0.068677 -0.110503 -0.113477 -0.051175 -0.113415 0.000661 -0.052993 -0.107729 -0.676316 -0.248674 -0.111775 -0.198236 0.172373 -0.037826 -0.187383 -0.295079 0.435133 -0.331188 -0.316625 -1.079972 -0.019116 0.124822 0.026449 0.973203 0.148659 0.155993 0.170064 0.143370 0.170972 0.165987 0.143331 0.183541 0.190413 0.153914 0.124311 0.213772 0.143554 0.137817 0.141820 -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 -0.068677 -0.110503 -0.113477 -0.051175 -0.113415 0.000661 -0.052993 -0.107729 -0.527657 0.077383 0.202566 0.111082 0.172373 -0.037826 -0.033469 0.078875 0.435133 -0.206878 -0.102853 -1.079972 0.124438 0.262639 0.168269 0.973203 -0.00000 1.33343893e+00 -6.81946782e-01 1.51341064e+00 2.38084475e+02 -1.28353304e+01 2.07304907e+02 -8.16624878e+00 4.94574648e-02 1.75393139e+02 -2.3004 -1.5153 -0.0011 -0.0005 -0.0002 3.4376 12.7984 18.3993 26.2952 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 12.7914 18.3941 26.2939 42.9201 46.3810 75.2884 85.2797 96.6169 129.7219 170.2809 189.5922 214.1589 239.6353 267.1802 273.6775 295.1771 316.5957 339.2355 352.9836 374.7344 401.1224 415.4532 437.4100 459.3788 489.3108 496.1801 520.3876 552.0932 569.9997 590.2853 593.3701 621.4912 646.2054 649.2924 667.1879 694.2156 731.3820 749.0539 806.3581 823.1273 832.8448 844.9442 867.5257 872.7513 893.5374 909.3381 933.9036 952.5439 971.8848 975.7213 992.2046 1008.9928 1014.5370 1016.0775 1030.1690 1037.6165 1044.7074 1058.9721 1077.5940 1099.8559 1120.5798 1122.5515 1160.2174 1167.0588 1171.8907 1204.9971 1219.1909 1229.0290 1243.0025 1257.8484 1261.4189 1279.4543 1305.6928 1319.1439 1322.0548 1331.3663 1342.3403 1352.7178 1366.9364 1372.6908 1396.0615 1401.8493 1406.7267 1423.5845 1437.6725 1451.1998 1466.3676 1471.2330 1494.1777 1500.4122 1511.3360 1553.1690 1608.0068 1621.3978 1627.8825 1659.5822 2939.4404 2967.4748 2973.9428 3037.4848 3059.5156 3084.0579 3098.5920 3103.1665 3105.8691 3162.7420 3164.5297 3183.0664 3192.7999 3197.1741 3198.2157 16.1289 6.7950 6.7663 3.9072 4.5202 7.8035 4.2928 5.1759 7.4280 8.0639 5.9210 5.6142 5.2248 3.8504 4.2628 4.2700 4.1077 4.4818 2.2287 5.0415 6.5322 3.1750 5.7359 5.1160 5.3159 5.0767 2.6132 8.0516 11.5787 4.9234 3.7368 5.1551 6.2369 3.8971 5.7479 5.4192 3.8856 6.6285 6.5795 3.5585 4.2790 1.7049 3.1979 1.3341 4.3902 1.4787 2.7544 2.3853 1.9700 1.3405 3.3107 1.4002 1.7102 3.1030 4.5023 2.3795 3.7399 2.8827 3.8095 10.4803 5.0634 4.3352 3.3267 2.2638 1.7464 2.9398 2.2112 1.3488 1.2762 2.4146 1.6584 1.5316 1.1760 2.7731 4.1997 2.1029 2.3295 1.4261 1.2085 1.3321 1.5631 1.2401 1.3164 1.7541 2.4768 2.1334 1.5579 1.0977 1.5176 1.1004 1.1072 2.4169 6.9327 6.5137 6.8161 5.4680 1.0819 1.0717 1.0721 1.0599 1.0579 1.1024 1.0935 1.0953 1.1074 1.0895 1.0914 1.0895 1.0923 1.0932 1.0947 0.0016 0.0014 0.0028 0.0042 0.0057 0.0261 0.0184 0.0285 0.0736 0.1378 0.1254 0.1517 0.1768 0.1619 0.1881 0.2192 0.2426 0.3039 0.1636 0.4171 0.6193 0.3229 0.6466 0.6361 0.7499 0.7364 0.4169 1.4460 2.2165 1.0107 0.7752 1.1732 1.5345 0.9680 1.5075 1.5388 1.2246 2.1912 2.5206 1.4205 1.7487 0.7171 1.4180 0.5987 2.0652 0.7204 1.4154 1.2752 1.0963 0.7519 1.9203 0.8399 1.0371 1.8875 2.8152 1.5094 2.4049 1.9047 2.6063 7.4696 3.7461 3.2186 2.6384 1.8167 1.4131 2.5150 1.9365 1.2004 1.1618 2.2509 1.5547 1.4772 1.1812 2.8432 4.3248 2.1961 2.4731 1.5375 1.3304 1.4789 1.7949 1.4359 1.5349 2.0945 3.0162 2.6471 1.9737 1.3999 1.9962 1.4595 1.4900 3.4351 10.5615 10.0892 10.6423 8.8732 5.5076 5.5603 5.5864 5.7618 5.8342 6.1775 6.1856 6.2145 6.2937 6.4211 6.4392 6.5037 6.5607 6.5836 6.5972 0.1360 0.5065 0.0457 0.4116 0.3396 0.8920 0.5295 0.2853 1.8170 1.7919 0.2058 0.4597 0.6634 1.8713 3.2322 1.7114 7.7150 3.4166 5.5504 4.5820 1.8256 1.1421 12.7765 4.8483 2.6494 4.9699 0.3624 3.3969 0.4174 6.2010 5.5895 4.2260 1.7364 1.5936 9.3162 1.6748 6.4831 1.6091 9.3454 8.0394 8.1420 48.9096 7.7564 13.1750 33.0103 8.4435 38.5138 8.8070 11.3785 1.6033 62.1186 0.0385 10.8533 26.3568 171.8863 15.8715 81.7148 2.9756 135.6850 247.6423 252.0152 157.1943 60.7053 31.5971 46.0274 27.0840 6.6718 9.6720 2.7199 32.4993 3.6077 53.3519 29.3665 243.7912 183.2029 32.6620 45.7942 1.6005 1.6801 1.2493 69.0820 4.3522 26.8187 121.2573 0.5242 44.3133 38.9084 7.7214 110.8055 12.8526 4.2611 0.2126 239.8699 14.7166 99.5129 17.0848 25.0541 16.1046 95.0298 22.3920 25.6680 29.3535 29.5985 27.6182 3.6269 7.5348 18.2366 11.6177 2.1889 1.6046 5.1039 0.33 -0.40 -0.17 -0.04 0.40 -0.25 -0.24 -0.11 0.44 -0.02 0.00 0.03 -0.01 -0.04 0.05 -0.01 0.04 -0.03 0.04 0.01 -0.06 0.06 -0.04 -0.04 -0.01 -0.01 0.02 -0.05 -0.03 0.09 -0.05 0.00 0.06 -0.03 -0.04 0.08 0.01 -0.01 -0.01 0.01 0.01 -0.04 0.04 -0.04 -0.01 -0.00 0.07 -0.05 -0.01 0.05 -0.03 -0.01 0.03 -0.00 -0.01 0.06 -0.05 -0.02 0.03 0.00 -0.02 0.02 0.02 -0.01 0.05 -0.03 0.06 -0.02 -0.06 -0.00 -0.01 0.01 -0.03 0.01 0.02 -0.07 -0.02 0.11 -0.04 -0.05 0.09 -0.07 0.02 0.06 -0.06 0.01 0.06 -0.03 -0.06 0.10 -0.05 -0.02 0.08 0.00 0.07 -0.09 -0.01 0.10 -0.04 0.04 -0.06 0.01 -0.02 0.02 0.01 -0.00 0.07 -0.06 -0.03 0.00 0.05 -0.01 0.06 -0.04 0.08 -0.02 -0.09 -0.02 -0.04 0.12 -0.05 -0.15 0.09 -0.05 -0.11 0.02 -0.05 0.05 -0.10 0.01 -0.03 0.07 -0.03 0.04 -0.06 0.13 0.10 -0.01 0.25 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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=readoutput=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 CONF1 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 2090.1297926851 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 -0.0400914260 0.000000 2.172755 0.000000 2.172876 2.178393 0.000000 7.477512 6.779082 8.006081 0.000000 9.742838 8.891359 10.061140 2.341610 0.000000 7.150443 6.922498 7.298696 3.065055 4.147672 0.000000 7.726208 7.037134 7.216631 4.233254 4.764537 2.316310 0.000000 9.216080 8.048873 8.621244 4.481017 4.109277 4.073707 2.385478 0.000000 8.556927 7.870226 8.890206 1.421413 1.407997 2.793073 3.756288 3.787555 0.000000 9.312830 8.595924 10.096682 2.425003 2.431292 5.236588 6.437969 6.142877 2.805980 0.000000 7.938353 7.408656 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2.512278 1.397074 0.000000 4.428005 4.164479 4.754995 3.545012 5.611076 2.815006 3.707679 5.291496 4.308191 5.828202 4.438410 6.308458 4.025139 3.281878 4.973195 2.536576 1.396894 2.412505 0.000000 2.370765 2.373803 2.373877 5.789784 7.895935 5.044718 5.372939 6.946873 6.657064 7.947851 6.575123 8.592706 6.228448 5.391798 6.936634 4.303749 2.791100 2.407204 2.412919 0.000000 3.206907 3.612316 2.788965 6.323309 8.276034 4.856722 5.073220 6.970204 6.957535 8.615288 7.209724 9.070741 6.366593 5.284866 7.102589 3.798252 2.421389 1.390142 2.791476 1.395006 0.000000 3.208111 2.790283 3.612004 4.453703 6.622936 4.198806 4.782352 6.161313 5.423376 6.563180 5.208057 7.254305 5.161165 4.527522 5.938297 3.812531 2.417024 2.782226 1.391946 1.393832 2.417242 0.000000 8.526695 7.542644 7.817648 4.753327 4.857982 3.511481 1.339017 1.327357 4.173739 6.756558 6.166208 6.252167 2.673664 2.262057 2.261879 4.049311 4.428801 5.155640 4.686461 6.183135 5.995782 5.588395 0.000000 1.360498 1.352970 1.353524 6.916379 9.072246 6.511233 6.742543 8.121783 7.909770 8.910336 7.588360 9.703404 7.531645 6.797203 8.143503 5.804658 4.292569 3.783019 3.787781 1.502194 2.507687 2.507869 7.425272 0.000000 8.802382 8.374257 9.256665 2.053532 2.055142 2.584050 4.049479 4.493294 1.103496 3.156117 2.582662 2.590358 2.153831 2.755481 3.347187 3.960663 4.768562 6.144495 4.529151 6.940629 7.105885 5.762450 4.689106 8.264781 0.000000 9.848205 9.256095 10.809698 3.372686 3.375143 6.065234 7.443361 7.221443 3.774486 1.094590 2.169331 2.166869 5.212899 6.194755 5.902940 7.252154 7.486511 8.837047 6.598997 8.664041 9.362695 7.283606 7.818951 9.571664 3.915598 0.000000 9.298251 8.353634 9.988121 2.725451 2.736992 5.730494 6.625645 6.051815 3.252105 1.093256 2.152340 2.153823 4.404969 5.526150 4.803034 6.947197 7.009646 8.327055 6.012409 7.973876 8.754964 6.585142 6.779000 8.823607 3.881033 1.774195 0.000000 8.133457 7.882012 9.098789 2.076235 3.248713 3.968959 5.800115 6.333577 2.646401 2.175847 1.100941 2.803276 3.994186 4.499637 5.138170 4.989689 5.299418 6.641783 4.604392 6.802378 7.296118 5.503775 6.529667 7.894289 2.385871 2.478430 3.069354 0.000000 7.262525 6.741440 8.271044 2.028251 3.774315 4.643668 6.106436 6.429661 3.271870 2.186712 1.090403 3.452732 4.387923 4.947602 5.310764 5.528029 5.363502 6.615800 4.281057 6.155886 6.956206 4.785131 6.692816 7.008934 3.564604 2.586499 2.464882 1.776661 0.000000 11.160637 10.309260 11.692879 3.765811 2.026134 6.001799 6.789900 5.947540 3.260240 2.186948 3.452146 1.090112 4.402907 5.688766 4.640081 7.408068 7.938496 9.321423 7.292182 9.537373 10.046251 8.192546 6.826595 10.608804 3.573510 2.584299 2.465525 3.833254 4.315013 0.000000 10.522224 9.994620 11.190118 3.252380 2.073784 4.977972 6.261503 6.043051 2.644870 2.174103 2.804128 1.100865 4.012596 5.021110 4.726880 6.328358 7.027735 8.421977 6.546614 8.901398 9.267436 7.599749 6.623476 10.084528 2.401305 2.471440 3.068716 2.673603 3.832897 1.776312 0.000000 6.969404 7.001735 6.736227 5.051168 6.111513 2.084775 2.456872 4.821999 4.814220 7.308162 6.129932 7.086741 4.004238 2.618953 4.887175 1.091068 2.156800 2.694106 3.361833 4.801060 4.056126 4.525306 3.748285 6.281732 4.603378 8.132435 7.751257 5.942713 6.518305 8.025413 6.999813 0.000000 6.618414 6.995925 6.946346 4.616572 5.975464 2.003151 3.720364 5.884169 4.604344 6.667159 5.348653 6.631912 4.353992 3.229560 5.560031 1.091888 2.152590 2.974629 3.096798 4.777966 4.233809 4.321614 5.054988 6.240028 4.132309 7.316831 7.272341 4.917557 5.668749 7.668217 6.385717 1.778024 0.000000 9.830361 8.632190 9.620763 3.586880 2.433437 4.480835 3.801272 2.077138 2.773392 4.527961 4.665676 3.788846 2.140392 3.356644 1.083458 5.721906 6.143864 7.299026 5.774582 7.744987 8.029945 6.665087 3.240034 8.877677 3.665032 5.572014 4.367101 5.282300 5.379388 4.005241 4.469916 5.932781 6.481734 0.000000 5.238431 5.696965 4.807003 6.470110 8.059180 4.072649 4.264817 6.539265 6.695768 8.823677 7.452622 8.951568 5.956919 4.623677 6.758092 2.706074 2.154214 1.085035 3.397003 3.388570 2.143285 3.867114 5.369511 4.649375 6.615463 9.599176 9.147879 7.334904 7.495025 9.940398 8.962736 2.509062 3.046065 7.798336 0.000000 5.239571 4.814052 5.704250 2.472053 4.612546 2.458454 3.636533 4.907623 3.339223 4.747773 3.374270 5.243241 3.301786 2.875478 4.342052 2.746826 2.153701 3.396300 1.083785 3.394183 3.875178 2.148216 4.541486 4.654523 3.616654 5.535935 4.959886 3.607263 3.298648 6.229610 5.510773 3.674332 3.256030 5.034875 4.294830 0.000000 3.298037 3.941898 2.487760 7.402888 9.327924 5.819380 5.876534 7.788664 8.010164 9.696931 8.289098 10.145991 7.356983 6.225107 8.033579 4.662666 3.403469 2.151213 3.874164 2.151413 1.082749 3.397591 6.744259 2.709417 8.144165 10.439505 9.824801 8.360220 8.016183 11.118410 10.333686 4.759490 5.039955 8.981221 2.471622 4.957812 0.000000 3.298486 2.488059 3.940961 4.364939 6.581420 4.827265 5.427744 6.467655 5.519602 6.225819 4.960118 7.094264 5.429395 5.057326 6.132632 4.684201 3.398614 3.865023 2.149654 2.149359 3.397206 1.082888 6.093152 2.708397 5.971563 6.897075 6.120722 5.402275 4.361464 7.977023 7.541763 5.459746 5.171247 6.714584 4.949821 2.474455 4.289939 0.000000 8.811909 7.792794 7.846596 5.792269 5.916242 4.373154 2.061501 2.061398 5.258968 7.819653 7.215115 7.321010 3.759350 3.232535 3.243815 4.650896 4.928522 5.396319 5.316270 6.473184 6.163653 6.084672 1.085761 7.638863 5.754103 8.888059 7.798109 7.583196 7.692454 7.860863 7.698072 4.153604 5.676213 4.126526 5.483424 5.343821 6.771779 6.645138 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:-5.2665,-1.7774,.2192;-4.3478,-1.5647,-1.7382;-5.6196,.019,-.9511;2.199,-1.4072,.0141;4.399,-.7128,-.3874;1.1688,1.0544,1.522;1.046,2.6631,-.14;2.5449,2.5838,-1.994;3.1795,-.4043,.2452;3.9495,-3.0827,-.0825;2.6146,-2.6743,.5384;4.9502,-1.9421,.0993;2.6447,.8887,-.3003;1.5987,1.5641,.3501;3.0812,1.4618,-1.4826;-.0936,1.5089,2.0387;-1.2652,.8947,1.304;-2.5258,1.4876,1.4099;-1.116,-.2696,.5468;-3.4719,-.2402,.0263;-3.6293,.9223,.7812;-2.2163,-.8335,-.0927;1.5501,3.1161,-1.2948;-4.6688,-.8834,-.6142;3.3439,-.3279,1.3337;4.3268,-3.9975,.3853;3.8078,-3.2742,-1.1494;2.7001,-2.6056,1.6338;1.8169,-3.3785,.3;5.8683,-2.1058,-.4653;5.2133,-1.8252,1.1618;-.1453,2.5983,2.0078;-.0835,1.1815,3.0803;3.889,1.0007,-2.0383;-2.6466,2.404,1.9781;-.1384,-.7256,.4417;-4.6031,1.3892,.8595;-2.0966,-1.7279,-.6914;1.0919,4.0152,-1.6954; 0.3791762 0.1200600 0.1051238 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= 8.53D-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 -1253.82178662087 -1253.82178662080 0.000000000073 -1253.82178662 2 1.249225607323e+03 -7.119776194235e+03 2.526639099033e+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. PT357.200S 2024-08-23T11:59:46.000 -24.71421 -24.71418 -24.70915 -19.18219 -19.15092 -19.14912 -14.32869 -14.32039 -10.43139 -10.29602 -10.29413 -10.25061 -10.25050 -10.24021 -10.23902 -10.22920 -10.21062 -10.20773 -10.20469 -10.20129 -10.19956 -10.19681 -10.19073 -10.19044 -1.31807 -1.23257 -1.22690 -1.10927 -1.09825 -1.02927 -0.99648 -0.90021 -0.88975 -0.84138 -0.81584 -0.79513 -0.77253 -0.74818 -0.71105 -0.70509 -0.69825 -0.65584 -0.65339 -0.63983 -0.62199 -0.60253 -0.59648 -0.59412 -0.57808 -0.56339 -0.55701 -0.53286 -0.52077 -0.51567 -0.49904 -0.48577 -0.48095 -0.47988 -0.47667 -0.47319 -0.46827 -0.46487 -0.46066 -0.45291 -0.44762 -0.44113 -0.43823 -0.42946 -0.42413 -0.42049 -0.41667 -0.41567 -0.39353 -0.38462 -0.37968 -0.37602 -0.36569 -0.36235 -0.36083 -0.34428 -0.31457 -0.31384 -0.29689 -0.28842 -0.27876 -0.27525 -0.27395 -0.26993 -0.05149 -0.04320 -0.04057 -0.03122 -0.00682 0.00077 0.00645 0.01165 0.01665 0.02086 0.02554 0.03305 0.03527 0.03744 0.04362 0.04677 0.05098 0.05299 0.05498 0.06092 0.06232 0.06953 0.07478 0.07624 0.07820 0.08309 0.08745 0.09342 0.09555 0.09878 0.10110 0.10232 0.10562 0.11127 0.11715 0.11737 0.11861 0.12554 0.12599 0.13273 0.13451 0.13968 0.14035 0.14259 0.14594 0.15031 0.15086 0.15938 0.16047 0.16488 0.16717 0.16958 0.17127 0.17309 0.17440 0.17908 0.18296 0.18888 0.19022 0.19217 0.19514 0.19805 0.19932 0.20223 0.20522 0.20859 0.20929 0.21246 0.21444 0.21530 0.21883 0.21920 0.22428 0.22744 0.22939 0.23194 0.23535 0.23812 0.24103 0.24343 0.24498 0.24799 0.24990 0.25321 0.25378 0.25846 0.26336 0.26641 0.27018 0.27497 0.27766 0.28039 0.28221 0.28508 0.28545 0.29046 0.29247 0.29781 0.30315 0.30698 0.30874 0.31232 0.31421 0.31701 0.32473 0.32873 0.33694 0.33863 0.34318 0.34789 0.35482 0.35675 0.35880 0.36397 0.36564 0.37656 0.37731 0.38259 0.38294 0.38765 0.39500 0.40024 0.40376 0.41083 0.41464 0.41925 0.42662 0.43179 0.43570 0.44471 0.44721 0.45742 0.45953 0.46101 0.46984 0.47487 0.47840 0.48494 0.49422 0.50234 0.50613 0.51577 0.52043 0.52313 0.53559 0.53968 0.54353 0.54833 0.55622 0.56455 0.57097 0.57401 0.58091 0.58630 0.59495 0.59968 0.60452 0.61141 0.61529 0.62068 0.62677 0.63390 0.64042 0.64566 0.64928 0.65594 0.66439 0.66894 0.67329 0.67765 0.68038 0.68270 0.68807 0.69112 0.69321 0.70074 0.70853 0.71268 0.72260 0.72450 0.72779 0.73308 0.73637 0.74354 0.75053 0.75834 0.76045 0.76344 0.77776 0.78951 0.79151 0.79828 0.81739 0.83887 0.84230 0.84461 0.86402 0.87048 0.87411 0.88518 0.88861 0.90202 0.91037 0.92060 0.92534 0.93038 0.93865 0.93988 0.95666 0.96820 0.97108 0.98141 0.99701 0.99923 1.00571 1.01715 1.01854 1.02753 1.03204 1.04005 1.05098 1.05607 1.06637 1.07574 1.08535 1.08939 1.09140 1.10666 1.11372 1.12228 1.13479 1.14700 1.15349 1.15887 1.16811 1.17912 1.19171 1.21818 1.22951 1.24274 1.26243 1.27888 1.29391 1.30392 1.31793 1.32971 1.34309 1.34608 1.37254 1.37464 1.38184 1.39063 1.39930 1.40673 1.41625 1.41906 1.42154 1.43476 1.44353 1.44608 1.45902 1.47068 1.48435 1.48757 1.49381 1.49849 1.50538 1.51284 1.51334 1.51920 1.51980 1.52547 1.53505 1.54160 1.55502 1.55822 1.56174 1.56938 1.57139 1.58208 1.58543 1.59034 1.61119 1.61530 1.61677 1.62737 1.63099 1.63931 1.64576 1.65074 1.66255 1.67282 1.68296 1.69988 1.70077 1.70446 1.71102 1.71863 1.73465 1.73680 1.73971 1.75068 1.76167 1.77455 1.78096 1.79174 1.79985 1.80294 1.80347 1.81373 1.81844 1.82478 1.85264 1.86745 1.86998 1.87973 1.90418 1.91079 1.91209 1.91987 1.92797 1.93199 1.94302 1.95245 1.96500 1.97303 1.98693 1.99996 2.01143 2.01422 2.03179 2.04413 2.05500 2.07054 2.08051 2.09306 2.10429 2.11632 2.12521 2.13988 2.14584 2.15525 2.16783 2.17722 2.17980 2.18194 2.22775 2.23567 2.24020 2.27240 2.27648 2.28222 2.29199 2.30365 2.32664 2.33892 2.35242 2.37880 2.39316 2.40418 2.40746 2.42006 2.44361 2.44849 2.47283 2.49969 2.50596 2.52101 2.54694 2.56864 2.57677 2.58650 2.61182 2.62403 2.63317 2.66259 2.66732 2.67493 2.68375 2.69299 2.69742 2.71591 2.71929 2.73450 2.73640 2.74266 2.75921 2.76227 2.77430 2.78323 2.79427 2.80764 2.81032 2.81728 2.82635 2.83512 2.84493 2.84832 2.84990 2.86213 2.87655 2.88796 2.89990 2.90618 2.91576 2.93584 2.93727 2.94455 2.95177 2.95602 2.98079 2.98946 2.99190 3.00626 3.01768 3.03072 3.03187 3.06553 3.08688 3.09697 3.11582 3.13796 3.17782 3.17991 3.21250 3.23262 3.24770 3.25555 3.29432 3.31377 3.35186 3.35865 3.37736 3.40471 3.41466 3.44065 3.45682 3.50152 3.52386 3.59041 3.61314 3.64625 3.68114 3.69404 3.71921 3.74960 3.75158 3.75846 3.76018 3.76873 3.77667 3.78323 3.78781 3.79598 3.82256 3.85708 3.92111 3.92346 3.92810 3.95077 3.96190 3.96613 3.97255 4.00132 4.02046 4.05419 4.06237 4.10952 4.12784 4.15816 4.17147 4.17218 4.19716 4.20967 4.22890 4.29979 4.31479 4.34273 4.42034 4.54475 4.70331 4.84307 4.91128 4.93544 4.93823 5.09509 5.12714 5.14768 5.27128 5.37154 5.44966 5.46947 5.60373 5.75607 5.82772 6.32587 6.34177 6.36895 6.39315 6.39608 6.41431 6.47088 6.73187 6.74169 23.49776 23.63219 23.70128 23.78226 23.84963 23.86013 23.86358 23.90536 23.93655 23.95115 23.95648 23.96848 24.05384 24.08601 24.09354 24.17583 35.63547 35.67468 49.94090 49.94460 49.96994 66.75698 66.76915 66.81984 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 -0.068677 -0.110503 -0.113477 -0.051175 -0.113415 0.000661 -0.052993 -0.107729 -0.676316 -0.248674 -0.111775 -0.198236 0.172373 -0.037826 -0.187383 -0.295079 0.435132 -0.331189 -0.316625 -1.079972 -0.019115 0.124822 0.026449 0.973203 0.148659 0.155993 0.170064 0.143370 0.170972 0.165987 0.143331 0.183541 0.190413 0.153914 0.124311 0.213772 0.143554 0.137817 0.141820 -0.00000 3.3893 -1.7333 3.8467 5.4119 -146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245 -7.2275 8.0547 -0.8272 -22.2974 1.4770 5.4245 77.6978 -52.7286 12.8144 -0.6447 -31.8274 37.7292 -23.7406 -11.9231 11.8335 0.8606 -9070.5138 -2515.5842 -1070.5746 -386.3606 30.1964 -89.3994 36.0928 109.3018 83.9766 -1851.3366 -1692.7216 -627.4596 61.2323 62.3044 -49.2482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8217866 RMSD=6.242e-09 Dipole=1.4174913,0.6402196,-1.4540828 Quadrupole=-3.7208578,4.2639488,-0.543091,16.8940687,-0.7666475,4.7629899 PG=C01 [X(C16H15F3N2O3)] 0 -5.0222084645 2.0573290975 -0.4233834866 0 -4.1853468382 1.7720059875 1.5613379599 0 -5.5012184415 0.2625195526 0.7038251195 0 2.4054721663 1.3293018854 0.0378312515 0 4.5545240698 0.5251513487 0.5047961548 0 1.3153943421 -1.0576843091 -1.5460211978 0 1.0575222331 -2.6833485164 0.0837056325 0 2.491033653 -2.7030672222 1.990315727 0 3.3453855906 0.2845289247 -0.1753072961 0 4.2281672277 2.9179790563 0.2236413844 0 2.8986814855 2.5829023826 -0.4504193519 0 5.1800788062 1.7339415985 0.0582921277 0 2.7310797282 -0.9895518683 0.3295619658 0 1.6785393523 -1.6046593978 -0.3683570179 0 3.0974573118 -1.6003860098 1.5167830533 0 0.0524390318 -1.4438448476 -2.11420057 0 -1.1146111685 -0.7856345126 -1.4110641459 0 -2.3970905779 -1.3161790848 -1.5710187589 0 -0.9381119523 0.3588758717 -0.6298746259 0 -3.3099807332 0.4338269528 -0.1930709807 0 -3.4946551729 -0.7084578894 -0.9722508079 0 -2.0329146139 0.964843008 -0.0201816267 0 1.4980344995 -3.1769724953 1.2478581802 0 -4.4975198463 1.123649356 0.4156031537 0 3.5449467773 0.2165715569 -1.2584790967 0 4.6645976437 3.8207450691 -0.2152985969 0 4.0574993187 3.100158206 1.2880152593 0 3.0201180588 2.5265232569 -1.5431890377 0 2.1269506729 3.3205972896 -0.2285703976 0 6.0839480566 1.8452966102 0.6574277835 0 5.4753308478 1.6205204402 -0.9961577575 0 -0.0514920867 -2.5298963635 -2.1032460595 0 0.1152235678 -1.1017836089 -3.1492235656 0 3.9055520598 -1.1865657878 2.1080666972 0 -2.5403889992 -2.2172369751 -2.158266856 0 0.0554317129 0.7661555331 -0.4829607171 0 -4.4858614386 -1.1272892445 -1.0924022444 0 -1.8928466554 1.8434786998 0.5970921295 0 0.9839954826 -4.0591529812 1.617179215 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:-5.0222,2.0573,-.4234;-4.1853,1.772,1.5613;-5.5012,.2625,.7038;2.4055,1.3293,.0378;4.5545,.5252,.5048;1.3154,-1.0577,-1.546;1.0575,-2.6833,.0837;2.491,-2.7031,1.9903;3.3454,.2845,-.1753;4.2282,2.918,.2236;2.8987,2.5829,-.4504;5.1801,1.7339,.0583;2.7311,-.9896,.3296;1.6785,-1.6047,-.3684;3.0975,-1.6004,1.5168;.0524,-1.4438,-2.1142;-1.1146,-.7856,-1.4111;-2.3971,-1.3162,-1.571;-.9381,.3589,-.6299;-3.31,.4338,-.1931;-3.4947,-.7085,-.9723;-2.0329,.9648,-.0202;1.498,-3.177,1.2479;-4.4975,1.1236,.4156;3.5449,.2166,-1.2585;4.6646,3.8207,-.2153;4.0575,3.1002,1.288;3.0201,2.5265,-1.5432;2.127,3.3206,-.2286;6.0839,1.8453,.6574;5.4753,1.6205,-.9962;-.0515,-2.5299,-2.1032;.1152,-1.1018,-3.1492;3.9056,-1.1866,2.1081;-2.5404,-2.2172,-2.1583;.0554,.7662,-.483;-4.4859,-1.1273,-1.0924;-1.8928,1.8435,.5971;.984,-4.0592,1.6172; 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 CONF1 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 2090.1297926851 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 -0.0400914260 0.000000 2.172755 0.000000 2.172876 2.178393 0.000000 7.477512 6.779082 8.006081 0.000000 9.742838 8.891359 10.061140 2.341610 0.000000 7.150443 6.922498 7.298696 3.065055 4.147672 0.000000 7.726208 7.037134 7.216631 4.233254 4.764537 2.316310 0.000000 9.216080 8.048873 8.621244 4.481017 4.109277 4.073707 2.385478 0.000000 8.556927 7.870226 8.890206 1.421413 1.407997 2.793073 3.756288 3.787555 0.000000 9.312830 8.595924 10.096682 2.425003 2.431292 5.236588 6.437969 6.142877 2.805980 0.000000 7.938353 7.408656 8.790607 1.432885 2.808663 4.118375 5.604334 5.836509 2.357488 1.527798 0.000000 10.218770 9.485346 10.801477 2.804032 1.432431 5.030187 6.042232 5.536310 2.349780 1.528208 2.486824 0.000000 8.364442 7.548538 8.335376 2.359705 2.376969 2.350876 2.393781 2.398304 1.501848 4.185844 3.660450 3.672683 0.000000 7.636309 7.036388 7.495656 3.049844 3.683718 1.348313 1.324233 2.725800 2.526792 5.225450 4.362471 4.856857 1.404738 0.000000 9.114390 8.025849 8.835640 3.353985 2.768586 3.584835 2.718061 1.344578 2.545102 4.833875 4.627018 4.193119 1.384502 2.359470 0.000000 6.392897 6.466074 6.457249 4.225914 5.568201 1.437708 2.716128 4.937554 4.194053 6.475162 5.204225 6.411766 3.654240 2.391241 4.741380 0.000000 4.932268 4.980574 4.981336 4.354680 6.125992 2.448908 3.248664 5.314754 4.750149 6.703305 5.326950 6.937607 4.226192 3.091881 5.193999 1.513158 0.000000 4.425931 4.748306 4.159665 5.714156 7.484948 3.721557 4.067138 6.204863 6.122606 8.064920 6.671115 8.328949 5.478779 4.259152 6.309148 2.512278 1.397074 0.000000 4.428005 4.164479 4.754995 3.545012 5.611076 2.815006 3.707679 5.291496 4.308191 5.828202 4.438410 6.308458 4.025139 3.281878 4.973195 2.536576 1.396894 2.412505 0.000000 2.370765 2.373803 2.373877 5.789784 7.895935 5.044718 5.372939 6.946873 6.657064 7.947851 6.575123 8.592706 6.228448 5.391798 6.936634 4.303749 2.791100 2.407204 2.412919 0.000000 3.206907 3.612316 2.788965 6.323309 8.276034 4.856722 5.073220 6.970204 6.957535 8.615288 7.209724 9.070741 6.366593 5.284866 7.102589 3.798252 2.421389 1.390142 2.791476 1.395006 0.000000 3.208111 2.790283 3.612004 4.453703 6.622936 4.198806 4.782352 6.161313 5.423376 6.563180 5.208057 7.254305 5.161165 4.527522 5.938297 3.812531 2.417024 2.782226 1.391946 1.393832 2.417242 0.000000 8.526695 7.542644 7.817648 4.753327 4.857982 3.511481 1.339017 1.327357 4.173739 6.756558 6.166208 6.252167 2.673664 2.262057 2.261879 4.049311 4.428801 5.155640 4.686461 6.183135 5.995782 5.588395 0.000000 1.360498 1.352970 1.353524 6.916379 9.072246 6.511233 6.742543 8.121783 7.909770 8.910336 7.588360 9.703404 7.531645 6.797203 8.143503 5.804658 4.292569 3.783019 3.787781 1.502194 2.507687 2.507869 7.425272 0.000000 8.802382 8.374257 9.256665 2.053532 2.055142 2.584050 4.049479 4.493294 1.103496 3.156117 2.582662 2.590358 2.153831 2.755481 3.347187 3.960663 4.768562 6.144495 4.529151 6.940629 7.105885 5.762450 4.689106 8.264781 0.000000 9.848205 9.256095 10.809698 3.372686 3.375143 6.065234 7.443361 7.221443 3.774486 1.094590 2.169331 2.166869 5.212899 6.194755 5.902940 7.252154 7.486511 8.837047 6.598997 8.664041 9.362695 7.283606 7.818951 9.571664 3.915598 0.000000 9.298251 8.353634 9.988121 2.725451 2.736992 5.730494 6.625645 6.051815 3.252105 1.093256 2.152340 2.153823 4.404969 5.526150 4.803034 6.947197 7.009646 8.327055 6.012409 7.973876 8.754964 6.585142 6.779000 8.823607 3.881033 1.774195 0.000000 8.133457 7.882012 9.098789 2.076235 3.248713 3.968959 5.800115 6.333577 2.646401 2.175847 1.100941 2.803276 3.994186 4.499637 5.138170 4.989689 5.299418 6.641783 4.604392 6.802378 7.296118 5.503775 6.529667 7.894289 2.385871 2.478430 3.069354 0.000000 7.262525 6.741440 8.271044 2.028251 3.774315 4.643668 6.106436 6.429661 3.271870 2.186712 1.090403 3.452732 4.387923 4.947602 5.310764 5.528029 5.363502 6.615800 4.281057 6.155886 6.956206 4.785131 6.692816 7.008934 3.564604 2.586499 2.464882 1.776661 0.000000 11.160637 10.309260 11.692879 3.765811 2.026134 6.001799 6.789900 5.947540 3.260240 2.186948 3.452146 1.090112 4.402907 5.688766 4.640081 7.408068 7.938496 9.321423 7.292182 9.537373 10.046251 8.192546 6.826595 10.608804 3.573510 2.584299 2.465525 3.833254 4.315013 0.000000 10.522224 9.994620 11.190118 3.252380 2.073784 4.977972 6.261503 6.043051 2.644870 2.174103 2.804128 1.100865 4.012596 5.021110 4.726880 6.328358 7.027735 8.421977 6.546614 8.901398 9.267436 7.599749 6.623476 10.084528 2.401305 2.471440 3.068716 2.673603 3.832897 1.776312 0.000000 6.969404 7.001735 6.736227 5.051168 6.111513 2.084775 2.456872 4.821999 4.814220 7.308162 6.129932 7.086741 4.004238 2.618953 4.887175 1.091068 2.156800 2.694106 3.361833 4.801060 4.056126 4.525306 3.748285 6.281732 4.603378 8.132435 7.751257 5.942713 6.518305 8.025413 6.999813 0.000000 6.618414 6.995925 6.946346 4.616572 5.975464 2.003151 3.720364 5.884169 4.604344 6.667159 5.348653 6.631912 4.353992 3.229560 5.560031 1.091888 2.152590 2.974629 3.096798 4.777966 4.233809 4.321614 5.054988 6.240028 4.132309 7.316831 7.272341 4.917557 5.668749 7.668217 6.385717 1.778024 0.000000 9.830361 8.632190 9.620763 3.586880 2.433437 4.480835 3.801272 2.077138 2.773392 4.527961 4.665676 3.788846 2.140392 3.356644 1.083458 5.721906 6.143864 7.299026 5.774582 7.744987 8.029945 6.665087 3.240034 8.877677 3.665032 5.572014 4.367101 5.282300 5.379388 4.005241 4.469916 5.932781 6.481734 0.000000 5.238431 5.696965 4.807003 6.470110 8.059180 4.072649 4.264817 6.539265 6.695768 8.823677 7.452622 8.951568 5.956919 4.623677 6.758092 2.706074 2.154214 1.085035 3.397003 3.388570 2.143285 3.867114 5.369511 4.649375 6.615463 9.599176 9.147879 7.334904 7.495025 9.940398 8.962736 2.509062 3.046065 7.798336 0.000000 5.239571 4.814052 5.704250 2.472053 4.612546 2.458454 3.636533 4.907623 3.339223 4.747773 3.374270 5.243241 3.301786 2.875478 4.342052 2.746826 2.153701 3.396300 1.083785 3.394183 3.875178 2.148216 4.541486 4.654523 3.616654 5.535935 4.959886 3.607263 3.298648 6.229610 5.510773 3.674332 3.256030 5.034875 4.294830 0.000000 3.298037 3.941898 2.487760 7.402888 9.327924 5.819380 5.876534 7.788664 8.010164 9.696931 8.289098 10.145991 7.356983 6.225107 8.033579 4.662666 3.403469 2.151213 3.874164 2.151413 1.082749 3.397591 6.744259 2.709417 8.144165 10.439505 9.824801 8.360220 8.016183 11.118410 10.333686 4.759490 5.039955 8.981221 2.471622 4.957812 0.000000 3.298486 2.488059 3.940961 4.364939 6.581420 4.827265 5.427744 6.467655 5.519602 6.225819 4.960118 7.094264 5.429395 5.057326 6.132632 4.684201 3.398614 3.865023 2.149654 2.149359 3.397206 1.082888 6.093152 2.708397 5.971563 6.897075 6.120722 5.402275 4.361464 7.977023 7.541763 5.459746 5.171247 6.714584 4.949821 2.474455 4.289939 0.000000 8.811909 7.792794 7.846596 5.792269 5.916242 4.373154 2.061501 2.061398 5.258968 7.819653 7.215115 7.321010 3.759350 3.232535 3.243815 4.650896 4.928522 5.396319 5.316270 6.473184 6.163653 6.084672 1.085761 7.638863 5.754103 8.888059 7.798109 7.583196 7.692454 7.860863 7.698072 4.153604 5.676213 4.126526 5.483424 5.343821 6.771779 6.645138 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:-5.2665,-1.7774,.2192;-4.3478,-1.5647,-1.7382;-5.6196,.019,-.9511;2.199,-1.4072,.0141;4.399,-.7128,-.3874;1.1688,1.0544,1.522;1.046,2.6631,-.14;2.5449,2.5838,-1.994;3.1795,-.4043,.2452;3.9495,-3.0827,-.0825;2.6146,-2.6743,.5384;4.9502,-1.9421,.0993;2.6447,.8887,-.3003;1.5987,1.5641,.3501;3.0812,1.4618,-1.4826;-.0936,1.5089,2.0387;-1.2652,.8947,1.304;-2.5258,1.4876,1.4099;-1.116,-.2696,.5468;-3.4719,-.2402,.0263;-3.6293,.9223,.7812;-2.2163,-.8335,-.0927;1.5501,3.1161,-1.2948;-4.6688,-.8834,-.6142;3.3439,-.3279,1.3337;4.3268,-3.9975,.3853;3.8078,-3.2742,-1.1494;2.7001,-2.6056,1.6338;1.8169,-3.3785,.3;5.8683,-2.1058,-.4653;5.2133,-1.8252,1.1618;-.1453,2.5983,2.0078;-.0835,1.1815,3.0803;3.889,1.0007,-2.0383;-2.6466,2.404,1.9781;-.1384,-.7256,.4417;-4.6031,1.3892,.8595;-2.0966,-1.7279,-.6914;1.0919,4.0152,-1.6954; 0.3791762 0.1200600 0.1051238 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= 8.53D-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 -1253.82178662088 -1253.82178662070 0.000000000176 -1253.82178662 2 1.249225607323e+03 -7.119776194235e+03 2.526639099033e+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 4.6484 266.72 0.0014 0.000 86 89 -0.19347 86 90 0.10841 88 89 0.58121 88 90 -0.31096 -1253.65096028 2 Singlet-A 4.9911 248.41 0.0028 0.000 86 91 -0.16382 86 92 0.12575 88 90 0.19819 88 91 0.53648 88 92 -0.34280 3 Singlet-A 5.2089 238.02 0.0020 0.000 85 89 0.34478 85 90 0.28768 85 91 -0.13398 86 89 -0.12849 86 90 -0.17885 86 91 -0.27321 86 92 -0.23024 87 89 0.17228 87 91 -0.16051 87 92 -0.10495 88 91 -0.10189 88 92 -0.14279 4 Singlet-A 5.3358 232.36 0.0486 0.000 81 91 0.13723 82 89 0.10624 85 89 -0.18894 86 89 -0.17109 86 90 0.10684 87 89 0.55202 87 90 -0.14264 88 89 -0.12628 5 Singlet-A 5.5359 223.96 0.0313 0.000 86 89 0.56139 86 90 -0.23175 87 89 0.26725 88 89 0.21494 6 Singlet-A 5.5606 222.97 0.0105 0.000 87 90 -0.29540 88 89 0.27767 88 90 0.52628 88 91 -0.17013 7 Singlet-A 5.6286 220.27 0.0033 0.000 85 89 -0.12645 85 90 -0.12574 86 89 -0.19019 86 90 -0.17808 87 89 0.14884 87 90 0.53765 88 89 0.10785 88 90 0.22107 8 Singlet-A 5.7100 217.13 0.0022 0.000 84 89 0.65055 84 90 -0.23873 9 Singlet-A 5.7167 216.88 0.0028 0.000 85 89 0.51174 85 90 -0.39910 85 91 0.11382 86 90 0.10536 86 91 0.10804 87 89 0.13854 87 91 0.11087 10 Singlet-A 5.7816 214.45 0.0871 0.000 81 89 -0.12161 83 89 0.11700 85 91 -0.18423 86 90 -0.12873 87 91 0.54785 87 92 0.11036 88 91 -0.13199 88 92 -0.18809 PT14105.700S 2024-08-23T12:29:33.000 -24.71421 -24.71418 -24.70915 -19.18219 -19.15092 -19.14912 -14.32869 -14.32039 -10.43139 -10.29602 -10.29413 -10.25061 -10.25050 -10.24021 -10.23902 -10.22920 -10.21062 -10.20773 -10.20469 -10.20129 -10.19956 -10.19681 -10.19073 -10.19044 -1.31807 -1.23257 -1.22690 -1.10927 -1.09825 -1.02927 -0.99648 -0.90021 -0.88975 -0.84138 -0.81584 -0.79513 -0.77253 -0.74818 -0.71105 -0.70509 -0.69825 -0.65584 -0.65339 -0.63983 -0.62199 -0.60253 -0.59648 -0.59412 -0.57808 -0.56339 -0.55701 -0.53286 -0.52077 -0.51567 -0.49904 -0.48577 -0.48095 -0.47988 -0.47667 -0.47319 -0.46827 -0.46487 -0.46066 -0.45291 -0.44762 -0.44113 -0.43823 -0.42946 -0.42413 -0.42049 -0.41667 -0.41567 -0.39353 -0.38462 -0.37968 -0.37602 -0.36569 -0.36235 -0.36083 -0.34428 -0.31457 -0.31384 -0.29689 -0.28842 -0.27876 -0.27525 -0.27395 -0.26993 -0.05149 -0.04320 -0.04057 -0.03122 -0.00682 0.00077 0.00645 0.01165 0.01665 0.02086 0.02554 0.03305 0.03527 0.03744 0.04362 0.04677 0.05098 0.05299 0.05498 0.06092 0.06232 0.06953 0.07478 0.07624 0.07820 0.08309 0.08745 0.09342 0.09555 0.09878 0.10110 0.10232 0.10562 0.11127 0.11715 0.11737 0.11861 0.12554 0.12599 0.13273 0.13451 0.13968 0.14035 0.14259 0.14594 0.15031 0.15086 0.15938 0.16047 0.16488 0.16717 0.16958 0.17127 0.17309 0.17440 0.17908 0.18296 0.18888 0.19022 0.19217 0.19514 0.19805 0.19932 0.20223 0.20522 0.20859 0.20929 0.21246 0.21444 0.21530 0.21883 0.21920 0.22428 0.22744 0.22939 0.23194 0.23535 0.23812 0.24103 0.24343 0.24498 0.24799 0.24990 0.25321 0.25378 0.25846 0.26336 0.26641 0.27018 0.27497 0.27766 0.28039 0.28221 0.28508 0.28545 0.29046 0.29247 0.29781 0.30315 0.30698 0.30874 0.31232 0.31421 0.31701 0.32473 0.32873 0.33694 0.33863 0.34318 0.34789 0.35482 0.35675 0.35880 0.36397 0.36564 0.37656 0.37731 0.38259 0.38294 0.38765 0.39500 0.40024 0.40376 0.41083 0.41464 0.41925 0.42662 0.43179 0.43570 0.44471 0.44721 0.45742 0.45953 0.46101 0.46984 0.47487 0.47840 0.48494 0.49422 0.50234 0.50613 0.51577 0.52043 0.52313 0.53559 0.53968 0.54353 0.54833 0.55622 0.56455 0.57097 0.57401 0.58091 0.58630 0.59495 0.59968 0.60452 0.61141 0.61529 0.62068 0.62677 0.63390 0.64042 0.64566 0.64928 0.65594 0.66439 0.66894 0.67329 0.67765 0.68038 0.68270 0.68807 0.69112 0.69321 0.70074 0.70853 0.71268 0.72260 0.72450 0.72779 0.73308 0.73637 0.74354 0.75053 0.75834 0.76045 0.76344 0.77776 0.78951 0.79151 0.79828 0.81739 0.83887 0.84230 0.84461 0.86402 0.87048 0.87411 0.88518 0.88861 0.90202 0.91037 0.92060 0.92534 0.93038 0.93865 0.93988 0.95666 0.96820 0.97108 0.98141 0.99701 0.99923 1.00571 1.01715 1.01854 1.02753 1.03204 1.04005 1.05098 1.05607 1.06637 1.07574 1.08535 1.08939 1.09140 1.10666 1.11372 1.12228 1.13479 1.14700 1.15349 1.15887 1.16811 1.17912 1.19171 1.21818 1.22951 1.24274 1.26243 1.27888 1.29391 1.30392 1.31793 1.32971 1.34309 1.34608 1.37254 1.37464 1.38184 1.39063 1.39930 1.40673 1.41625 1.41906 1.42154 1.43476 1.44353 1.44608 1.45902 1.47068 1.48435 1.48757 1.49381 1.49849 1.50538 1.51284 1.51334 1.51920 1.51980 1.52547 1.53505 1.54160 1.55502 1.55822 1.56174 1.56938 1.57139 1.58208 1.58543 1.59034 1.61119 1.61530 1.61677 1.62737 1.63099 1.63931 1.64576 1.65074 1.66255 1.67282 1.68296 1.69988 1.70077 1.70446 1.71102 1.71863 1.73465 1.73680 1.73971 1.75068 1.76167 1.77455 1.78096 1.79174 1.79985 1.80294 1.80347 1.81373 1.81844 1.82478 1.85264 1.86745 1.86998 1.87973 1.90418 1.91079 1.91209 1.91987 1.92797 1.93199 1.94302 1.95245 1.96500 1.97303 1.98693 1.99996 2.01143 2.01422 2.03179 2.04413 2.05500 2.07054 2.08051 2.09306 2.10429 2.11632 2.12521 2.13988 2.14584 2.15525 2.16783 2.17722 2.17980 2.18194 2.22775 2.23567 2.24020 2.27240 2.27648 2.28222 2.29199 2.30365 2.32664 2.33892 2.35242 2.37880 2.39316 2.40418 2.40746 2.42006 2.44361 2.44849 2.47283 2.49969 2.50596 2.52101 2.54694 2.56864 2.57677 2.58650 2.61182 2.62403 2.63317 2.66259 2.66732 2.67493 2.68375 2.69299 2.69742 2.71591 2.71929 2.73450 2.73640 2.74266 2.75921 2.76227 2.77430 2.78323 2.79427 2.80764 2.81032 2.81728 2.82635 2.83512 2.84493 2.84832 2.84990 2.86213 2.87655 2.88796 2.89990 2.90618 2.91576 2.93584 2.93727 2.94455 2.95177 2.95602 2.98079 2.98946 2.99190 3.00626 3.01768 3.03072 3.03187 3.06553 3.08688 3.09697 3.11582 3.13796 3.17782 3.17991 3.21250 3.23262 3.24770 3.25555 3.29432 3.31377 3.35186 3.35865 3.37736 3.40471 3.41466 3.44065 3.45682 3.50152 3.52386 3.59041 3.61314 3.64625 3.68114 3.69404 3.71921 3.74960 3.75158 3.75846 3.76018 3.76873 3.77667 3.78323 3.78781 3.79598 3.82256 3.85708 3.92111 3.92346 3.92810 3.95077 3.96190 3.96613 3.97255 4.00132 4.02046 4.05419 4.06237 4.10952 4.12784 4.15816 4.17147 4.17218 4.19716 4.20967 4.22890 4.29979 4.31479 4.34273 4.42034 4.54475 4.70331 4.84307 4.91128 4.93544 4.93823 5.09509 5.12714 5.14768 5.27128 5.37154 5.44966 5.46947 5.60373 5.75607 5.82772 6.32587 6.34177 6.36895 6.39315 6.39608 6.41431 6.47088 6.73187 6.74169 23.49776 23.63219 23.70128 23.78226 23.84963 23.86013 23.86358 23.90536 23.93655 23.95115 23.95648 23.96848 24.05384 24.08601 24.09354 24.17583 35.63547 35.67468 49.94090 49.94460 49.96994 66.75698 66.76915 66.81984 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 -0.068677 -0.110503 -0.113477 -0.051175 -0.113415 0.000661 -0.052993 -0.107729 -0.676316 -0.248674 -0.111775 -0.198236 0.172373 -0.037826 -0.187383 -0.295079 0.435132 -0.331189 -0.316625 -1.079972 -0.019115 0.124822 0.026449 0.973203 0.148659 0.155993 0.170064 0.143370 0.170972 0.165987 0.143331 0.183541 0.190413 0.153914 0.124311 0.213772 0.143554 0.137817 0.141820 -0.00000 3.3893 -1.7333 3.8467 5.4119 -146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245 -7.2275 8.0547 -0.8272 -22.2974 1.4770 5.4245 77.6978 -52.7286 12.8144 -0.6447 -31.8274 37.7292 -23.7406 -11.9231 11.8335 0.8606 -9070.5138 -2515.5842 -1070.5746 -386.3606 30.1964 -89.3994 36.0928 109.3018 83.9766 -1851.3366 -1692.7216 -627.4596 61.2323 62.3044 -49.2482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Benzpyrimoxan CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8217866 RMSD=6.278e-09 PG=C01 [X(C16H15F3N2O3)] 0 -5.0222084645 2.0573290975 -0.4233834866 0 -4.1853468382 1.7720059875 1.5613379599 0 -5.5012184415 0.2625195526 0.7038251195 0 2.4054721663 1.3293018854 0.0378312515 0 4.5545240698 0.5251513487 0.5047961548 0 1.3153943421 -1.0576843091 -1.5460211978 0 1.0575222331 -2.6833485164 0.0837056325 0 2.491033653 -2.7030672222 1.990315727 0 3.3453855906 0.2845289247 -0.1753072961 0 4.2281672277 2.9179790563 0.2236413844 0 2.8986814855 2.5829023826 -0.4504193519 0 5.1800788062 1.7339415985 0.0582921277 0 2.7310797282 -0.9895518683 0.3295619658 0 1.6785393523 -1.6046593978 -0.3683570179 0 3.0974573118 -1.6003860098 1.5167830533 0 0.0524390318 -1.4438448476 -2.11420057 0 -1.1146111685 -0.7856345126 -1.4110641459 0 -2.3970905779 -1.3161790848 -1.5710187589 0 -0.9381119523 0.3588758717 -0.6298746259 0 -3.3099807332 0.4338269528 -0.1930709807 0 -3.4946551729 -0.7084578894 -0.9722508079 0 -2.0329146139 0.964843008 -0.0201816267 0 1.4980344995 -3.1769724953 1.2478581802 0 -4.4975198463 1.123649356 0.4156031537 0 3.5449467773 0.2165715569 -1.2584790967 0 4.6645976437 3.8207450691 -0.2152985969 0 4.0574993187 3.100158206 1.2880152593 0 3.0201180588 2.5265232569 -1.5431890377 0 2.1269506729 3.3205972896 -0.2285703976 0 6.0839480566 1.8452966102 0.6574277835 0 5.4753308478 1.6205204402 -0.9961577575 0 -0.0514920867 -2.5298963635 -2.1032460595 0 0.1152235678 -1.1017836089 -3.1492235656 0 3.9055520598 -1.1865657878 2.1080666972 0 -2.5403889992 -2.2172369751 -2.158266856 0 0.0554317129 0.7661555331 -0.4829607171 0 -4.4858614386 -1.1272892445 -1.0924022444 0 -1.8928466554 1.8434786998 0.5970921295 0 0.9839954826 -4.0591529812 1.617179215 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:-5.0222,2.0573,-.4234;-4.1853,1.772,1.5613;-5.5012,.2625,.7038;2.4055,1.3293,.0378;4.5545,.5252,.5048;1.3154,-1.0577,-1.546;1.0575,-2.6833,.0837;2.491,-2.7031,1.9903;3.3454,.2845,-.1753;4.2282,2.918,.2236;2.8987,2.5829,-.4504;5.1801,1.7339,.0583;2.7311,-.9896,.3296;1.6785,-1.6047,-.3684;3.0975,-1.6004,1.5168;.0524,-1.4438,-2.1142;-1.1146,-.7856,-1.4111;-2.3971,-1.3162,-1.571;-.9381,.3589,-.6299;-3.31,.4338,-.1931;-3.4947,-.7085,-.9723;-2.0329,.9648,-.0202;1.498,-3.177,1.2479;-4.4975,1.1236,.4156;3.5449,.2166,-1.2585;4.6646,3.8207,-.2153;4.0575,3.1002,1.288;3.0201,2.5265,-1.5432;2.127,3.3206,-.2286;6.0839,1.8453,.6574;5.4753,1.6205,-.9962;-.0515,-2.5299,-2.1032;.1152,-1.1018,-3.1492;3.9056,-1.1866,2.1081;-2.5404,-2.2172,-2.1583;.0554,.7662,-.483;-4.4859,-1.1273,-1.0924;-1.8928,1.8435,.5971;.984,-4.0592,1.6172; 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 CONF1 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 2090.1297926851 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 -0.0400914260 0.000000 2.172755 0.000000 2.172876 2.178393 0.000000 7.477512 6.779082 8.006081 0.000000 9.742838 8.891359 10.061140 2.341610 0.000000 7.150443 6.922498 7.298696 3.065055 4.147672 0.000000 7.726208 7.037134 7.216631 4.233254 4.764537 2.316310 0.000000 9.216080 8.048873 8.621244 4.481017 4.109277 4.073707 2.385478 0.000000 8.556927 7.870226 8.890206 1.421413 1.407997 2.793073 3.756288 3.787555 0.000000 9.312830 8.595924 10.096682 2.425003 2.431292 5.236588 6.437969 6.142877 2.805980 0.000000 7.938353 7.408656 8.790607 1.432885 2.808663 4.118375 5.604334 5.836509 2.357488 1.527798 0.000000 10.218770 9.485346 10.801477 2.804032 1.432431 5.030187 6.042232 5.536310 2.349780 1.528208 2.486824 0.000000 8.364442 7.548538 8.335376 2.359705 2.376969 2.350876 2.393781 2.398304 1.501848 4.185844 3.660450 3.672683 0.000000 7.636309 7.036388 7.495656 3.049844 3.683718 1.348313 1.324233 2.725800 2.526792 5.225450 4.362471 4.856857 1.404738 0.000000 9.114390 8.025849 8.835640 3.353985 2.768586 3.584835 2.718061 1.344578 2.545102 4.833875 4.627018 4.193119 1.384502 2.359470 0.000000 6.392897 6.466074 6.457249 4.225914 5.568201 1.437708 2.716128 4.937554 4.194053 6.475162 5.204225 6.411766 3.654240 2.391241 4.741380 0.000000 4.932268 4.980574 4.981336 4.354680 6.125992 2.448908 3.248664 5.314754 4.750149 6.703305 5.326950 6.937607 4.226192 3.091881 5.193999 1.513158 0.000000 4.425931 4.748306 4.159665 5.714156 7.484948 3.721557 4.067138 6.204863 6.122606 8.064920 6.671115 8.328949 5.478779 4.259152 6.309148 2.512278 1.397074 0.000000 4.428005 4.164479 4.754995 3.545012 5.611076 2.815006 3.707679 5.291496 4.308191 5.828202 4.438410 6.308458 4.025139 3.281878 4.973195 2.536576 1.396894 2.412505 0.000000 2.370765 2.373803 2.373877 5.789784 7.895935 5.044718 5.372939 6.946873 6.657064 7.947851 6.575123 8.592706 6.228448 5.391798 6.936634 4.303749 2.791100 2.407204 2.412919 0.000000 3.206907 3.612316 2.788965 6.323309 8.276034 4.856722 5.073220 6.970204 6.957535 8.615288 7.209724 9.070741 6.366593 5.284866 7.102589 3.798252 2.421389 1.390142 2.791476 1.395006 0.000000 3.208111 2.790283 3.612004 4.453703 6.622936 4.198806 4.782352 6.161313 5.423376 6.563180 5.208057 7.254305 5.161165 4.527522 5.938297 3.812531 2.417024 2.782226 1.391946 1.393832 2.417242 0.000000 8.526695 7.542644 7.817648 4.753327 4.857982 3.511481 1.339017 1.327357 4.173739 6.756558 6.166208 6.252167 2.673664 2.262057 2.261879 4.049311 4.428801 5.155640 4.686461 6.183135 5.995782 5.588395 0.000000 1.360498 1.352970 1.353524 6.916379 9.072246 6.511233 6.742543 8.121783 7.909770 8.910336 7.588360 9.703404 7.531645 6.797203 8.143503 5.804658 4.292569 3.783019 3.787781 1.502194 2.507687 2.507869 7.425272 0.000000 8.802382 8.374257 9.256665 2.053532 2.055142 2.584050 4.049479 4.493294 1.103496 3.156117 2.582662 2.590358 2.153831 2.755481 3.347187 3.960663 4.768562 6.144495 4.529151 6.940629 7.105885 5.762450 4.689106 8.264781 0.000000 9.848205 9.256095 10.809698 3.372686 3.375143 6.065234 7.443361 7.221443 3.774486 1.094590 2.169331 2.166869 5.212899 6.194755 5.902940 7.252154 7.486511 8.837047 6.598997 8.664041 9.362695 7.283606 7.818951 9.571664 3.915598 0.000000 9.298251 8.353634 9.988121 2.725451 2.736992 5.730494 6.625645 6.051815 3.252105 1.093256 2.152340 2.153823 4.404969 5.526150 4.803034 6.947197 7.009646 8.327055 6.012409 7.973876 8.754964 6.585142 6.779000 8.823607 3.881033 1.774195 0.000000 8.133457 7.882012 9.098789 2.076235 3.248713 3.968959 5.800115 6.333577 2.646401 2.175847 1.100941 2.803276 3.994186 4.499637 5.138170 4.989689 5.299418 6.641783 4.604392 6.802378 7.296118 5.503775 6.529667 7.894289 2.385871 2.478430 3.069354 0.000000 7.262525 6.741440 8.271044 2.028251 3.774315 4.643668 6.106436 6.429661 3.271870 2.186712 1.090403 3.452732 4.387923 4.947602 5.310764 5.528029 5.363502 6.615800 4.281057 6.155886 6.956206 4.785131 6.692816 7.008934 3.564604 2.586499 2.464882 1.776661 0.000000 11.160637 10.309260 11.692879 3.765811 2.026134 6.001799 6.789900 5.947540 3.260240 2.186948 3.452146 1.090112 4.402907 5.688766 4.640081 7.408068 7.938496 9.321423 7.292182 9.537373 10.046251 8.192546 6.826595 10.608804 3.573510 2.584299 2.465525 3.833254 4.315013 0.000000 10.522224 9.994620 11.190118 3.252380 2.073784 4.977972 6.261503 6.043051 2.644870 2.174103 2.804128 1.100865 4.012596 5.021110 4.726880 6.328358 7.027735 8.421977 6.546614 8.901398 9.267436 7.599749 6.623476 10.084528 2.401305 2.471440 3.068716 2.673603 3.832897 1.776312 0.000000 6.969404 7.001735 6.736227 5.051168 6.111513 2.084775 2.456872 4.821999 4.814220 7.308162 6.129932 7.086741 4.004238 2.618953 4.887175 1.091068 2.156800 2.694106 3.361833 4.801060 4.056126 4.525306 3.748285 6.281732 4.603378 8.132435 7.751257 5.942713 6.518305 8.025413 6.999813 0.000000 6.618414 6.995925 6.946346 4.616572 5.975464 2.003151 3.720364 5.884169 4.604344 6.667159 5.348653 6.631912 4.353992 3.229560 5.560031 1.091888 2.152590 2.974629 3.096798 4.777966 4.233809 4.321614 5.054988 6.240028 4.132309 7.316831 7.272341 4.917557 5.668749 7.668217 6.385717 1.778024 0.000000 9.830361 8.632190 9.620763 3.586880 2.433437 4.480835 3.801272 2.077138 2.773392 4.527961 4.665676 3.788846 2.140392 3.356644 1.083458 5.721906 6.143864 7.299026 5.774582 7.744987 8.029945 6.665087 3.240034 8.877677 3.665032 5.572014 4.367101 5.282300 5.379388 4.005241 4.469916 5.932781 6.481734 0.000000 5.238431 5.696965 4.807003 6.470110 8.059180 4.072649 4.264817 6.539265 6.695768 8.823677 7.452622 8.951568 5.956919 4.623677 6.758092 2.706074 2.154214 1.085035 3.397003 3.388570 2.143285 3.867114 5.369511 4.649375 6.615463 9.599176 9.147879 7.334904 7.495025 9.940398 8.962736 2.509062 3.046065 7.798336 0.000000 5.239571 4.814052 5.704250 2.472053 4.612546 2.458454 3.636533 4.907623 3.339223 4.747773 3.374270 5.243241 3.301786 2.875478 4.342052 2.746826 2.153701 3.396300 1.083785 3.394183 3.875178 2.148216 4.541486 4.654523 3.616654 5.535935 4.959886 3.607263 3.298648 6.229610 5.510773 3.674332 3.256030 5.034875 4.294830 0.000000 3.298037 3.941898 2.487760 7.402888 9.327924 5.819380 5.876534 7.788664 8.010164 9.696931 8.289098 10.145991 7.356983 6.225107 8.033579 4.662666 3.403469 2.151213 3.874164 2.151413 1.082749 3.397591 6.744259 2.709417 8.144165 10.439505 9.824801 8.360220 8.016183 11.118410 10.333686 4.759490 5.039955 8.981221 2.471622 4.957812 0.000000 3.298486 2.488059 3.940961 4.364939 6.581420 4.827265 5.427744 6.467655 5.519602 6.225819 4.960118 7.094264 5.429395 5.057326 6.132632 4.684201 3.398614 3.865023 2.149654 2.149359 3.397206 1.082888 6.093152 2.708397 5.971563 6.897075 6.120722 5.402275 4.361464 7.977023 7.541763 5.459746 5.171247 6.714584 4.949821 2.474455 4.289939 0.000000 8.811909 7.792794 7.846596 5.792269 5.916242 4.373154 2.061501 2.061398 5.258968 7.819653 7.215115 7.321010 3.759350 3.232535 3.243815 4.650896 4.928522 5.396319 5.316270 6.473184 6.163653 6.084672 1.085761 7.638863 5.754103 8.888059 7.798109 7.583196 7.692454 7.860863 7.698072 4.153604 5.676213 4.126526 5.483424 5.343821 6.771779 6.645138 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:-5.2665,-1.7774,.2192;-4.3478,-1.5647,-1.7382;-5.6196,.019,-.9511;2.199,-1.4072,.0141;4.399,-.7128,-.3874;1.1688,1.0544,1.522;1.046,2.6631,-.14;2.5449,2.5838,-1.994;3.1795,-.4043,.2452;3.9495,-3.0827,-.0825;2.6146,-2.6743,.5384;4.9502,-1.9421,.0993;2.6447,.8887,-.3003;1.5987,1.5641,.3501;3.0812,1.4618,-1.4826;-.0936,1.5089,2.0387;-1.2652,.8947,1.304;-2.5258,1.4876,1.4099;-1.116,-.2696,.5468;-3.4719,-.2402,.0263;-3.6293,.9223,.7812;-2.2163,-.8335,-.0927;1.5501,3.1161,-1.2948;-4.6688,-.8834,-.6142;3.3439,-.3279,1.3337;4.3268,-3.9975,.3853;3.8078,-3.2742,-1.1494;2.7001,-2.6056,1.6338;1.8169,-3.3785,.3;5.8683,-2.1058,-.4653;5.2133,-1.8252,1.1618;-.1453,2.5983,2.0078;-.0835,1.1815,3.0803;3.889,1.0007,-2.0383;-2.6466,2.404,1.9781;-.1384,-.7256,.4417;-4.6031,1.3892,.8595;-2.0966,-1.7279,-.6914;1.0919,4.0152,-1.6954; 0.3791762 0.1200600 0.1051238 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 -1253.82568319722 -1253.90720384069 -0.081520643473 -1253.90710343827 0.000100402423 -1253.90788304471 -0.000779606439 -1253.90792632221 -0.000043277499 -1253.90793201430 -0.000005692098 -1253.90793302751 -0.000001013203 -1253.90793308400 -0.000000056495 -1253.90793308810 -0.000000004100 -1253.90793308850 -0.000000000401 -1253.90793308850 -0.000000000001 -1253.90793308877 -0.000000000268 -1253.90793309 12 1.248785066412e+03 -7.119900346289e+03 2.527117645529e+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. PT13187.300S 2024-08-23T12:57:38.000 -24.71241 -24.71239 -24.70757 -19.18148 -19.15013 -19.14843 -14.32637 -14.31854 -10.42659 -10.29313 -10.29096 -10.24802 -10.24798 -10.23752 -10.23641 -10.22693 -10.20799 -10.20570 -10.20181 -10.19903 -10.19737 -10.19470 -10.18850 -10.18831 -1.31232 -1.22817 -1.22277 -1.10558 -1.09426 -1.02596 -0.99226 -0.89654 -0.88703 -0.83837 -0.81306 -0.79231 -0.77023 -0.74533 -0.70832 -0.70239 -0.69561 -0.65309 -0.65051 -0.63735 -0.61916 -0.60063 -0.59333 -0.59101 -0.57548 -0.56116 -0.55418 -0.53061 -0.51864 -0.51350 -0.49682 -0.48367 -0.47928 -0.47806 -0.47485 -0.47134 -0.46646 -0.46296 -0.45878 -0.45092 -0.44583 -0.43873 -0.43706 -0.42792 -0.42241 -0.41870 -0.41524 -0.41460 -0.39236 -0.38323 -0.37824 -0.37449 -0.36413 -0.36085 -0.35932 -0.34350 -0.31325 -0.31257 -0.29618 -0.28788 -0.27795 -0.27422 -0.27268 -0.26896 -0.05061 -0.04234 -0.03976 -0.03060 -0.00754 0.00031 0.00537 0.01075 0.01584 0.02008 0.02447 0.03216 0.03431 0.03650 0.04262 0.04572 0.04971 0.05172 0.05390 0.05950 0.06158 0.06875 0.07364 0.07480 0.07716 0.08212 0.08631 0.09277 0.09509 0.09777 0.09972 0.10069 0.10545 0.10970 0.11536 0.11704 0.11886 0.12373 0.12575 0.13135 0.13315 0.13739 0.13875 0.14151 0.14383 0.14696 0.14798 0.15742 0.15820 0.16245 0.16520 0.16675 0.16957 0.17049 0.17167 0.17403 0.17964 0.18418 0.18601 0.18755 0.18994 0.19311 0.19577 0.19740 0.19981 0.20375 0.20494 0.20559 0.20942 0.21114 0.21342 0.21500 0.21878 0.22138 0.22428 0.22577 0.22802 0.23352 0.23503 0.23758 0.24003 0.24089 0.24268 0.24642 0.24756 0.25067 0.25643 0.25768 0.26370 0.26630 0.27077 0.27096 0.27218 0.27467 0.27901 0.28226 0.28342 0.28932 0.29530 0.29574 0.29773 0.30045 0.30606 0.31056 0.31390 0.31834 0.32220 0.32501 0.33140 0.33456 0.33728 0.33892 0.34005 0.34681 0.34890 0.35258 0.35675 0.35794 0.36186 0.36382 0.36919 0.37360 0.37705 0.38190 0.38368 0.38700 0.39307 0.39706 0.40177 0.40288 0.40571 0.41036 0.41450 0.41727 0.41930 0.42721 0.43005 0.43184 0.43416 0.43551 0.43864 0.44697 0.44930 0.45256 0.45628 0.45787 0.46463 0.46714 0.47281 0.47767 0.48003 0.48074 0.48677 0.49098 0.49508 0.50024 0.50188 0.50769 0.51281 0.51607 0.51795 0.52810 0.53144 0.53412 0.53861 0.54821 0.55080 0.55171 0.55415 0.56339 0.56537 0.56684 0.56947 0.57413 0.57865 0.58199 0.58422 0.59022 0.59198 0.59577 0.60050 0.60345 0.60608 0.61274 0.61849 0.61890 0.62457 0.62762 0.62959 0.63770 0.64181 0.64382 0.65263 0.65555 0.65920 0.66402 0.66691 0.67330 0.67660 0.68130 0.68430 0.68826 0.69109 0.69592 0.70232 0.70279 0.70907 0.71332 0.71824 0.72138 0.72742 0.73486 0.73715 0.74301 0.74629 0.75015 0.75029 0.75722 0.76446 0.76725 0.77448 0.78394 0.78482 0.79138 0.79264 0.79488 0.79752 0.80688 0.81458 0.82034 0.82245 0.82595 0.83167 0.83640 0.83979 0.84502 0.84808 0.85402 0.85506 0.86194 0.86992 0.88140 0.88380 0.88640 0.88901 0.89275 0.90037 0.90334 0.91065 0.91737 0.92261 0.93030 0.93871 0.94413 0.94892 0.95947 0.96334 0.97042 0.97327 0.98310 0.98767 0.99071 0.99895 1.00709 1.01110 1.01539 1.01940 1.03716 1.04147 1.05227 1.05848 1.06206 1.06452 1.07706 1.08336 1.09068 1.09507 1.09851 1.10620 1.11225 1.11851 1.12591 1.12829 1.13165 1.13538 1.13904 1.14454 1.15018 1.15332 1.15377 1.16879 1.17267 1.17484 1.17614 1.18028 1.18352 1.19011 1.19372 1.19910 1.20067 1.21022 1.21165 1.21788 1.22050 1.22634 1.23292 1.23639 1.24185 1.25172 1.25786 1.26517 1.26782 1.27061 1.27281 1.28042 1.28330 1.29009 1.29513 1.29616 1.30221 1.30845 1.31269 1.31555 1.31797 1.32379 1.32514 1.33278 1.33551 1.33648 1.34738 1.35153 1.35392 1.35865 1.36137 1.36880 1.37262 1.37662 1.38167 1.38488 1.38921 1.39562 1.39929 1.40294 1.40943 1.41133 1.41326 1.41788 1.42655 1.42900 1.43631 1.43893 1.44765 1.45144 1.45272 1.45651 1.46116 1.46980 1.47259 1.47555 1.47810 1.47911 1.48813 1.49177 1.49626 1.49908 1.50653 1.51284 1.51918 1.52549 1.52792 1.53280 1.53638 1.54289 1.54719 1.54933 1.56022 1.57290 1.58264 1.58922 1.59773 1.60528 1.61374 1.62680 1.62758 1.63645 1.64125 1.64385 1.64925 1.65644 1.65988 1.66314 1.67187 1.67769 1.68420 1.68788 1.69533 1.70601 1.70772 1.71332 1.71435 1.72603 1.73097 1.74261 1.74714 1.76010 1.76366 1.77013 1.77172 1.78677 1.78896 1.79911 1.80822 1.81162 1.81636 1.83532 1.84192 1.84631 1.85572 1.86516 1.87912 1.88304 1.88543 1.90608 1.91455 1.92865 1.93336 1.94502 1.95114 1.95698 1.96518 1.97817 1.98415 1.98859 1.99409 2.00249 2.01178 2.02223 2.03069 2.03854 2.04521 2.06047 2.06698 2.07366 2.08219 2.08443 2.09814 2.10192 2.10393 2.11648 2.12946 2.13608 2.14577 2.15386 2.16371 2.17401 2.18518 2.19138 2.21488 2.22165 2.23932 2.24545 2.24899 2.25496 2.26075 2.26672 2.28233 2.28538 2.29827 2.31115 2.32357 2.33811 2.34245 2.35863 2.36037 2.37442 2.39789 2.41072 2.41818 2.42818 2.44206 2.45333 2.46678 2.47184 2.49300 2.49483 2.51227 2.53220 2.53363 2.54040 2.55793 2.57296 2.59618 2.60582 2.61436 2.62236 2.64417 2.66116 2.67287 2.69949 2.70335 2.71723 2.73522 2.74284 2.75011 2.75879 2.77029 2.78301 2.79774 2.80300 2.81694 2.82752 2.83529 2.84548 2.85147 2.86555 2.86776 2.87047 2.87650 2.88347 2.89242 2.89779 2.89921 2.91109 2.91599 2.92301 2.92719 2.93991 2.94877 2.95812 2.96541 2.97518 2.98090 2.98639 2.98824 2.99989 3.00550 3.00662 3.01374 3.02022 3.03098 3.03433 3.04877 3.05367 3.06174 3.07151 3.07972 3.08592 3.09735 3.10374 3.11391 3.11659 3.12725 3.13957 3.14025 3.14954 3.15603 3.15847 3.16009 3.16796 3.18078 3.18686 3.20094 3.21345 3.22638 3.23117 3.24248 3.24838 3.26051 3.26356 3.26631 3.27217 3.28063 3.28777 3.28968 3.30181 3.30637 3.31059 3.32214 3.32878 3.34408 3.35009 3.36155 3.36761 3.37092 3.38202 3.39454 3.39900 3.40344 3.41015 3.42501 3.43347 3.44480 3.44803 3.45151 3.45638 3.46461 3.47640 3.48565 3.49065 3.50283 3.51037 3.52054 3.52668 3.54041 3.55203 3.55991 3.56637 3.58341 3.58796 3.60600 3.61459 3.62505 3.63859 3.64368 3.64854 3.65182 3.66763 3.67314 3.68084 3.69428 3.70305 3.70597 3.71108 3.72423 3.73624 3.74461 3.75998 3.77521 3.79481 3.80577 3.81494 3.82817 3.83984 3.84635 3.85405 3.88099 3.88625 3.88996 3.91902 3.92674 3.94000 3.94849 3.95815 3.96763 3.97797 3.98956 3.99519 4.00597 4.01154 4.03247 4.04842 4.06536 4.09837 4.11639 4.11838 4.13130 4.14771 4.15508 4.16412 4.16949 4.18562 4.18724 4.19205 4.21091 4.21761 4.22797 4.23710 4.24289 4.25548 4.27357 4.27866 4.30085 4.30866 4.31120 4.32953 4.33580 4.34993 4.35590 4.37518 4.37861 4.38588 4.39283 4.40162 4.41571 4.42271 4.43134 4.43810 4.44432 4.45208 4.46004 4.46146 4.47414 4.48452 4.49926 4.51360 4.52596 4.53387 4.54526 4.55878 4.56945 4.58059 4.58859 4.59746 4.59913 4.61081 4.61790 4.62448 4.63209 4.64652 4.65298 4.66191 4.67281 4.68207 4.68590 4.69581 4.70417 4.70985 4.71217 4.72120 4.73593 4.74731 4.75664 4.76223 4.76849 4.77397 4.78611 4.79967 4.80337 4.81526 4.82129 4.82527 4.84043 4.85332 4.86533 4.87442 4.92429 4.92983 4.93080 4.97122 4.97714 4.99687 5.03793 5.04512 5.05768 5.08745 5.14974 5.17892 5.19294 5.21204 5.22093 5.28519 5.30370 5.31164 5.33324 5.35509 5.38194 5.41408 5.41589 5.42191 5.44078 5.46468 5.47337 5.48866 5.50661 5.51465 5.53393 5.57806 5.58539 5.61144 5.63911 5.64504 5.65744 5.67645 5.69007 5.73486 5.75087 5.76174 5.79651 5.81871 5.84248 5.85515 5.87460 5.88653 5.90759 5.92470 5.94544 5.94876 5.96160 5.98491 5.99389 6.02531 6.04777 6.06781 6.16604 6.17401 6.19640 6.23896 6.40653 6.43501 6.43894 6.46236 6.48366 6.48611 6.52752 6.53436 6.53741 6.55901 6.58407 6.59552 6.59848 6.60740 6.61588 6.62605 6.63062 6.64599 6.67965 6.68171 6.72389 6.72761 6.73830 6.74019 6.78849 6.83582 6.83793 6.85264 6.87791 6.90352 6.92569 7.05438 7.08804 7.09758 7.11228 7.13271 7.17392 7.17834 7.20763 7.21172 7.21866 7.23668 7.25133 7.25790 7.27714 7.28947 7.32848 7.33370 7.34536 7.35301 7.35742 7.36705 7.37503 7.38291 7.39139 7.40630 7.41768 7.42619 7.43322 7.45289 7.48010 7.48329 7.48718 7.50834 7.52281 7.53371 7.55168 7.56470 7.58605 7.59684 7.61774 7.62762 7.64082 7.68241 7.69142 7.70782 7.72209 7.74216 7.77253 7.78553 7.83030 7.85960 7.86696 7.89037 7.89581 7.93350 7.95518 7.96210 7.96452 8.00683 8.04479 8.05714 8.08031 8.09741 8.10889 8.12209 8.14831 8.19129 8.21417 8.24666 8.25966 8.28992 8.32263 8.35996 8.37195 8.42597 8.44347 8.44988 8.47027 8.50338 8.53158 8.60489 8.68248 8.69392 8.85125 8.99566 9.09958 9.12993 9.39417 10.38941 10.42369 10.51475 10.57587 10.67889 10.71947 11.03027 11.13077 11.28888 11.68151 14.45664 14.46101 14.49461 14.50488 14.53491 14.55453 14.58133 14.58540 14.62283 14.95584 14.96134 15.04439 15.06351 15.12171 15.20472 19.29293 19.30260 19.31714 19.35290 19.35534 19.35989 19.37416 19.37796 19.40611 19.45887 19.45960 19.46729 19.62774 19.85278 19.86504 24.01829 24.26416 24.40961 24.41343 24.42488 24.43576 24.50677 24.62143 24.94828 25.01177 25.09476 25.23237 25.36773 25.41780 25.56486 25.79154 36.29865 36.38792 50.26366 50.27433 50.31833 66.96666 67.03772 67.05489 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 -0.448040 -0.501653 -0.507536 -0.655306 -0.692766 -0.631011 -0.941431 -0.966028 0.759203 -0.000923 -0.104733 -0.127708 0.162906 0.849757 -0.017203 -0.014420 0.741400 -0.596059 -0.339798 0.056786 -0.425233 -0.240397 0.647159 1.530654 0.147438 0.144967 0.162166 0.157886 0.147277 0.141154 0.161947 0.169998 0.175300 0.176774 0.132654 0.310924 0.141682 0.139111 0.153102 -0.00000 3.2436 -1.6999 3.7093 5.2125 -145.3288 -131.0207 -139.2996 -21.4064 1.4674 5.2761 -6.7791 7.5290 -0.7499 -21.4064 1.4674 5.2761 70.7919 -51.7914 11.6445 -2.7469 -30.8400 35.2595 -24.1870 -12.0591 10.8613 1.4296 -9011.4091 -2515.2086 -1067.2046 -363.8010 31.3151 -79.7005 35.0231 110.6073 82.6995 -1848.3141 -1682.7492 -625.8348 58.7780 61.6851 -44.8100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9079331 RMSD=2.061e-09 Dipole=1.357744,0.6289932,-1.4023014 Quadrupole=-3.4517636,3.9410809,-0.4893173,16.2048567,-0.767411,4.6219172 PG=C01 [X(C16H15F3N2O3)] 0 -5.0222084645 2.0573290975 -0.4233834866 0 -4.1853468382 1.7720059875 1.5613379599 0 -5.5012184415 0.2625195526 0.7038251195 0 2.4054721663 1.3293018854 0.0378312515 0 4.5545240698 0.5251513487 0.5047961548 0 1.3153943421 -1.0576843091 -1.5460211978 0 1.0575222331 -2.6833485164 0.0837056325 0 2.491033653 -2.7030672222 1.990315727 0 3.3453855906 0.2845289247 -0.1753072961 0 4.2281672277 2.9179790563 0.2236413844 0 2.8986814855 2.5829023826 -0.4504193519 0 5.1800788062 1.7339415985 0.0582921277 0 2.7310797282 -0.9895518683 0.3295619658 0 1.6785393523 -1.6046593978 -0.3683570179 0 3.0974573118 -1.6003860098 1.5167830533 0 0.0524390318 -1.4438448476 -2.11420057 0 -1.1146111685 -0.7856345126 -1.4110641459 0 -2.3970905779 -1.3161790848 -1.5710187589 0 -0.9381119523 0.3588758717 -0.6298746259 0 -3.3099807332 0.4338269528 -0.1930709807 0 -3.4946551729 -0.7084578894 -0.9722508079 0 -2.0329146139 0.964843008 -0.0201816267 0 1.4980344995 -3.1769724953 1.2478581802 0 -4.4975198463 1.123649356 0.4156031537 0 3.5449467773 0.2165715569 -1.2584790967 0 4.6645976437 3.8207450691 -0.2152985969 0 4.0574993187 3.100158206 1.2880152593 0 3.0201180588 2.5265232569 -1.5431890377 0 2.1269506729 3.3205972896 -0.2285703976 0 6.0839480566 1.8452966102 0.6574277835 0 5.4753308478 1.6205204402 -0.9961577575 0 -0.0514920867 -2.5298963635 -2.1032460595 0 0.1152235678 -1.1017836089 -3.1492235656 0 3.9055520598 -1.1865657878 2.1080666972 0 -2.5403889992 -2.2172369751 -2.158266856 0 0.0554317129 0.7661555331 -0.4829607171 0 -4.4858614386 -1.1272892445 -1.0924022444 0 -1.8928466554 1.8434786998 0.5970921295 0 0.9839954826 -4.0591529812 1.617179215