Gaussian 16 GINC-HAMILTON18 APULGAR Optimization Empenthrin_EZ CONF242 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0494,-.4251,-.2705;.0044,-.7918,1.6782;2.1021,1.1294,.3374;2.5897,-.2881,.3368;1.2208,.0193,-.2119;1.7724,1.7922,1.6524;2.671,2.0845,-.6834;3.6561,-.7608,-.5804;.028,-.4488,.5259;4.9443,-.8781,-.2558;5.4877,-.5162,1.0931;5.9525,-1.4022,-1.2328;-2.3126,-.8437,.2688;-3.25,.3446,.267;-2.757,-1.9975,-.5032;-2.7158,1.5197,1.0326;-4.4341,.2926,-.3387;-5.4725,1.3643,-.4179;-3.104,-2.9684,-1.1151;-5.6713,1.8399,-1.8563;2.5661,-.7686,1.3108;1.1102,.0144,-1.2911;2.6598,2.2954,2.0415;.9975,2.5513,1.5243;1.4313,1.0897,2.4087;1.9849,2.9148,-.8591;3.6155,2.5004,-.3276;2.8698,1.6055,-1.6412;3.3509,-1.0451,-1.5833;6.3247,.1797,.9973;4.7457,-.0529,1.7405;5.8771,-1.3993,1.6064;6.4405,-2.3013,-.8481;5.5018,-1.6523,-2.1924;6.7445,-.671,-1.4122;-2.1643,-1.1655,1.3057;-1.9244,2.0279,.4773;-3.4846,2.2575,1.249;-2.2837,1.207,1.9857;-4.6923,-.6206,-.8667;-5.2275,2.2161,.2173;-6.4193,.9653,-.0415;-3.4074,-3.8306,-1.6586;-4.7551,2.2768,-2.2531;-5.9523,1.0147,-2.5116;-6.4581,2.5922,-1.9165; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500918/Gau-2769861.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500918/" 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 Empenthrin_EZ CONF242 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 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3399 1.4359 1.2025 1.4991 1.5202 1.509 1.5093 1.5065 1.4838 1.0863 1.4785 1.0849 1.0918 1.0923 1.0871 1.0913 1.0916 1.0892 1.3336 1.0862 1.4986 1.4986 1.0927 1.0883 1.0932 1.093 1.0893 1.0928 1.5135 1.4576 1.0957 1.5008 1.3311 1.199 1.0921 1.0873 1.0922 1.4944 1.086 1.528 1.0904 1.0942 1.0634 1.0898 1.0906 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 118.619 119.1279 118.3948 120.5935 115.8646 113.1904 122.3586 114.2562 119.5315 113.3945 115.4006 121.2405 114.9489 119.1251 116.9973 114.3788 109.5959 110.9785 113.0121 107.3409 107.7541 107.9488 110.6968 110.2847 112.6577 107.8514 107.9299 107.2333 124.8718 116.8823 118.2379 123.9711 110.2725 125.7518 123.2379 121.4619 115.2978 110.6515 113.0163 110.8984 107.6557 106.4295 107.9047 111.0157 112.1065 111.1395 107.8167 106.5352 107.9886 108.3909 107.461 108.7807 115.5963 108.3895 108.0614 113.1873 121.3889 125.403 111.2789 112.4099 111.2109 107.3245 106.8677 107.4741 127.9002 117.7477 114.336 111.3162 111.9128 108.756 109.5371 108.9511 106.196 110.99 111.3205 111.1396 107.5313 108.0586 107.6348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 12 33 12 33 -1 -1 -2 -2 179.2497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7506 178.332 179.9999 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 D94 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 -0.5997 -179.861 115.7182 -118.7008 -1.9409 -141.1968 6.205 3.2599 150.6617 -0.4918 144.0616 -143.1505 1.4029 90.5822 -151.036 -29.6076 160.8102 -80.8081 40.6203 -55.6154 62.7664 -175.8052 156.7026 -84.0222 35.7503 88.5557 -152.1691 -32.3966 -56.8318 62.4434 -177.7841 136.0728 -8.4315 -5.3924 -149.8967 97.5701 -83.4803 169.7782 -11.2722 -49.4909 129.4587 127.5033 -51.7418 -162.6239 18.1309 -17.2358 163.519 -1.1907 178.2099 179.8728 -0.7267 -126.8322 -6.0171 115.2985 53.7334 174.5485 -64.1359 -120.3389 0.3138 121.2738 59.1065 179.7592 -59.2808 -57.081 124.493 -177.7372 3.8368 60.8278 -117.5982 74.7211 -164.8627 -44.3023 -106.9274 13.4888 134.0492 179.2627 -2.2913 1.0378 179.4839 114.8298 -8.1193 -125.1263 -63.6608 173.3901 56.3831 -62.0566 57.6845 177.6569 62.2442 -178.0146 -58.0423 178.0149 -62.244 57.7284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1524.0062694044 46 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= 596 RedAO= T EigKep= 1.01D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.08D-07 NBFU= 595 Berny optimization. local minimum Step number 41 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00082 0.00112 0.00215 0.00303 0.00352 0.00396 0.00647 0.00765 0.00800 0.00894 0.01356 0.01458 0.01754 0.01826 0.02040 0.02140 0.02298 0.02432 0.02816 0.02918 0.03118 0.03290 0.04003 0.04242 0.04430 0.05072 0.05204 0.05524 0.05535 0.05542 0.05579 0.05592 0.05844 0.05906 0.06768 0.06880 0.07047 0.07072 0.07276 0.07324 0.07413 0.07835 0.08243 0.08602 0.08916 0.09307 0.09691 0.11931 0.12396 0.12810 0.14559 0.15479 0.15952 0.15973 0.15990 0.15998 0.15999 0.15999 0.16000 0.16004 0.16006 0.16008 0.16027 0.16030 0.16046 0.16079 0.16098 0.16118 0.16147 0.16239 0.16418 0.18215 0.19301 0.19786 0.21772 0.22500 0.22730 0.23098 0.23247 0.24311 0.25002 0.25439 0.26024 0.27554 0.28177 0.29274 0.29899 0.30891 0.31221 0.31425 0.31632 0.31875 0.32630 0.32942 0.33364 0.33894 0.34211 0.34319 0.34401 0.34425 0.34478 0.34485 0.34515 0.34544 0.34565 0.34626 0.34656 0.34687 0.34738 0.34798 0.34818 0.34840 0.34892 0.34964 0.34978 0.35123 0.35246 0.35297 0.35393 0.35600 0.35856 0.36024 0.37375 0.38184 0.39129 0.41057 0.50027 0.60738 0.62672 0.97334 1.05729 -1.36612600e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D94 2.56717 2.77244 2.28891 2.85536 2.89813 2.86772 2.86904 2.89437 2.79358 2.04769 2.79580 2.04662 2.06856 2.07001 2.05837 2.06791 2.06859 2.06131 2.53396 2.05415 2.84807 2.85059 2.07187 2.05867 2.07162 2.07231 2.06376 2.07233 2.87574 2.75483 2.06896 2.84898 2.52546 2.26973 2.06826 2.05758 2.06860 2.83846 2.05517 2.90862 2.06387 2.07337 2.00833 2.06602 2.06734 2.06658 2.05584 2.05798 2.09467 2.09313 2.02383 1.97380 2.15860 1.97265 2.09103 1.95077 2.02667 2.11895 2.01550 2.07208 2.04837 1.99138 1.91078 1.93038 1.95847 1.88045 1.89397 1.88775 1.92133 1.92281 1.97020 1.88404 1.88055 1.88227 2.21634 2.01997 2.04685 2.16215 1.92084 2.20008 2.18005 2.10913 1.99400 1.92452 1.98423 1.92474 1.88330 1.85931 1.88287 1.93331 1.95740 1.93436 1.88758 1.85965 1.88799 1.88746 1.87587 1.86361 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-0.00001 -0.00004 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 0.00006 0.00006 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 -0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00006 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00016 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.56720 2.77241 2.28890 2.85535 2.89815 2.86771 2.86905 2.89436 2.79358 2.04769 2.79580 2.04662 2.06856 2.07001 2.05837 2.06791 2.06859 2.06130 2.53396 2.05415 2.84807 2.85060 2.07187 2.05867 2.07162 2.07231 2.06376 2.07233 2.87576 2.75483 2.06896 2.84898 2.52546 2.26973 2.06826 2.05758 2.06859 2.83846 2.05517 2.90861 2.06387 2.07337 2.00833 2.06602 2.06734 2.06659 2.05585 2.05800 2.09465 2.09313 2.02381 1.97381 2.15861 1.97266 2.09103 1.95077 2.02665 2.11892 2.01551 2.07207 2.04839 1.99138 1.91078 1.93039 1.95847 1.88045 1.89397 1.88775 1.92133 1.92282 1.97019 1.88404 1.88056 1.88227 2.21634 2.01998 2.04685 2.16215 1.92083 2.20009 2.18007 2.10913 1.99399 1.92451 1.98423 1.92475 1.88329 1.85931 1.88288 1.93331 1.95740 1.93436 1.88758 1.85965 1.88799 1.88749 1.87587 1.86362 2.03371 1.89869 1.89739 1.96882 2.11838 2.19593 1.92789 1.96231 1.93385 1.88282 1.86204 1.89131 2.23405 2.05067 1.99825 1.95000 1.94846 1.89496 1.91168 1.89897 1.85674 1.93272 1.93819 1.93777 1.87900 1.89009 1.88396 3.13509 3.13616 3.11895 3.14133 0.00247 -3.12332 1.92450 -2.14954 -0.11618 -2.47101 0.13119 0.05881 2.66101 -0.00390 2.52982 -2.47500 0.05872 1.53652 -2.67716 -0.56749 2.76040 -1.45328 0.65639 -1.03391 1.03560 -3.13792 2.75669 -1.45066 0.65464 1.54691 -2.66044 -0.55515 -0.96929 1.10654 -3.07135 2.34581 -0.16545 -0.11189 -2.62314 2.48000 -0.66845 -2.53659 0.59814 -0.10717 3.02756 2.26954 -0.85583 -2.80277 0.35505 -0.27187 2.88594 -0.00335 3.13700 -3.13799 0.00236 -2.11500 0.00249 2.11963 1.02776 -3.13793 -1.02080 -2.10854 0.00223 2.11426 1.03194 -3.14048 -1.02845 -1.05023 2.10084 3.11903 -0.01309 0.96766 -2.16446 1.13655 -3.04239 -0.92306 -2.01502 0.08923 2.20855 3.13693 -0.02803 0.00611 3.12433 1.98966 -0.15783 -2.19922 -1.12916 3.00654 0.96515 -1.09350 0.99314 3.08936 1.07475 -3.12180 -1.02557 3.09773 -1.09881 0.99741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000800 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.519240e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3585 1.4671 1.2112 1.511 1.5336 1.5175 1.5182 1.5316 1.4783 1.0836 1.4795 1.083 1.0946 1.0954 1.0892 1.0943 1.0947 1.0908 1.3409 1.087 1.5071 1.5085 1.0964 1.0894 1.0963 1.0966 1.0921 1.0966 1.5218 1.4578 1.0948 1.5076 1.3364 1.2011 1.0945 1.0888 1.0947 1.502 1.0875 1.5392 1.0922 1.0972 1.0628 1.0933 1.094 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.791 117.9138 120.0157 119.9275 115.9567 113.0902 123.6786 113.0244 119.8072 111.7706 116.1198 121.4068 115.4797 118.7213 117.3627 114.0975 109.4798 110.6029 112.2122 107.742 108.5164 108.1603 110.0842 110.1692 112.884 107.9477 107.7477 107.846 126.9871 115.7358 117.2759 123.8822 110.0558 126.0551 124.9079 120.8445 114.2476 110.267 113.6878 110.2797 107.9051 106.5306 107.8805 110.7706 112.1506 110.8304 108.1506 106.55 108.1739 108.1435 107.4797 106.777 116.5236 108.7878 108.7127 112.8048 121.3745 125.8181 110.4606 112.4319 110.8011 107.878 106.6876 108.3632 128.002 117.4945 114.4915 111.7266 111.6385 108.5733 109.5311 108.8028 106.3834 110.737 111.0503 111.0262 107.6588 108.2945 107.9428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 13 15 13 15 19 15 19 43 19 12 33 12 -1 -1 -2 179.6268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6889 178.7023 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 0.1427 -178.9521 110.2701 -123.1548 -6.6518 -141.5785 7.5178 3.3683 152.4645 -0.2223 144.9506 -141.8065 3.3664 88.0316 -153.3943 -32.519 158.1549 -83.271 37.6043 -59.2424 59.3317 -179.793 157.9507 -83.1128 37.5118 88.6343 -152.4293 -31.8046 -55.5339 63.4025 -175.9728 134.404 -9.4784 -6.4129 -150.2954 142.0949 -38.2976 -145.3355 34.272 -6.1394 173.468 130.0384 -49.0321 -160.5824 20.3471 -15.5749 165.3545 -0.1897 179.7381 -179.7919 0.1359 -121.1821 0.1423 121.4441 58.8858 -179.7898 -58.4879 -120.8108 0.1276 121.1379 59.1243 -179.9373 -58.927 -60.1724 120.3698 178.7088 -0.749 55.4426 -124.0152 65.121 -174.3143 -52.8869 -115.4498 5.1148 126.5422 179.7337 -1.6049 0.3501 179.0115 114.008 -9.0338 -125.9972 -64.6871 172.2711 55.3077 -62.6527 56.9031 177.008 61.5788 -178.8654 -58.7605 177.4873 -62.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442935717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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6.085879 2.149018 1.096385 2.787412 8.322077 9.442439 8.856112 9.196584 10.667048 11.926817 9.431026 12.535516 3.525445 5.862450 5.379710 6.676084 5.495254 6.760250 5.452343 5.750463 4.113290 0.000000 5.763395 4.268085 4.003462 2.710427 4.064457 4.437620 5.048260 2.714073 4.530526 2.185747 1.089399 3.493821 6.692209 7.828361 7.280885 7.608647 9.070796 10.347833 7.922447 11.061071 2.042462 4.767232 4.487241 5.509448 4.114281 6.016469 5.069598 5.232129 3.789764 1.767277 0.000000 6.643064 5.494078 5.308259 3.850956 5.083917 6.026280 6.161672 3.239212 5.601809 2.149079 1.096254 2.784540 7.564069 8.859394 7.850160 8.879589 10.005247 11.373353 8.258743 12.007884 3.472593 5.512557 6.124888 7.070963 5.766592 7.192994 6.215489 6.060644 4.112812 1.757210 1.766894 0.000000 7.282534 6.869222 5.836792 4.535660 5.572671 7.000112 6.123210 3.204294 6.515714 2.156692 2.797387 1.096620 8.443336 9.690428 8.553699 9.849836 10.693251 12.027615 8.817407 12.351776 4.785188 5.525234 7.105876 7.935342 7.102990 7.171462 6.168756 5.602526 3.401772 3.143389 3.803934 2.600986 0.000000 6.914617 6.807364 5.057609 4.088414 4.996501 6.367478 4.939101 2.611479 6.225240 2.170350 3.484086 1.092093 8.246181 9.309722 8.487466 9.372338 10.280519 11.498346 8.859235 11.657338 4.696504 4.766377 6.439914 7.186104 6.732671 5.944448 4.942772 4.264197 2.294628 3.789953 4.336699 3.788471 1.772397 0.000000 7.869247 7.256965 5.603999 4.540010 5.810642 6.635389 5.665380 3.206762 6.942151 2.157448 2.796821 1.096631 9.134688 10.232796 9.490942 10.143332 11.321562 12.559261 9.929088 12.872369 4.828175 5.880166 6.479979 7.591890 6.890157 6.743512 5.404234 5.270948 3.406404 2.603456 3.805525 3.136913 1.757923 1.772667 0.000000 2.068429 2.216171 4.958871 4.926046 3.885304 4.959878 6.175189 6.102035 2.424903 6.948959 7.029632 8.235597 1.094845 2.141888 2.085172 2.723409 3.210173 4.562667 3.174959 5.651301 4.708243 4.325649 5.996646 4.959054 4.355855 6.219998 7.061914 6.463753 6.504648 7.985763 6.275844 7.228569 8.433199 8.402837 9.096420 0.000000 2.628651 3.265900 3.964863 4.878399 3.623374 3.664059 4.663491 6.176496 2.909305 7.364429 7.786390 8.634617 2.821281 2.150436 4.187771 1.094477 3.212793 3.837407 5.355802 4.550484 5.060776 3.971157 4.661987 2.999607 3.640686 4.195393 5.531484 5.197286 6.307624 8.560367 7.071472 8.372390 9.184818 8.569450 9.363320 3.132155 0.000000 3.936222 4.540570 5.696224 6.582431 5.342547 5.197509 6.367870 7.909215 4.426286 9.063929 9.388618 10.358106 3.479287 2.170533 4.689318 1.088826 2.707892 2.749561 5.780260 3.766773 6.650984 5.661099 6.112827 4.431595 5.039145 5.794690 7.191511 6.918464 8.060057 10.166545 8.604182 9.923150 10.866151 10.311457 11.095875 3.708866 1.764965 0.000000 3.221151 3.054702 4.897910 5.518767 4.481573 4.295365 5.931479 6.925805 3.318622 7.940410 8.049846 9.326398 2.732000 2.154833 4.113591 1.094653 3.273545 3.953028 5.282026 5.139900 5.354358 5.063814 5.239945 3.827265 3.819552 5.638992 6.702364 6.539457 7.286817 8.828893 7.182710 8.529815 9.772228 9.443234 10.040902 2.474367 1.756191 1.770534 0.000000 3.681669 5.355987 7.105102 7.402592 5.967363 7.328067 7.803409 8.365478 4.924450 9.411127 9.872703 10.458496 2.652153 2.076235 2.431357 3.490867 1.087548 2.189363 2.877611 2.859665 7.574045 5.825519 8.414934 6.939009 7.093657 7.487620 8.854225 7.860698 8.364120 10.877962 9.297577 10.060211 10.647210 10.315405 11.429426 3.442259 4.092054 3.783423 4.142139 0.000000 4.994464 6.131673 7.382375 8.196317 6.806408 7.098280 7.913962 9.409051 5.872682 10.591095 11.016215 11.790280 4.243810 2.732713 4.967577 2.755505 2.158420 1.092152 5.789399 2.164679 8.350209 6.883740 8.047765 6.329660 6.981583 7.271314 8.824705 8.289753 9.432034 11.870418 10.294289 11.458964 12.221229 11.646831 12.614974 4.724489 3.462936 2.032675 3.518314 3.090352 0.000000 5.570705 6.869950 8.524162 9.118946 7.693778 8.389192 9.144137 10.253792 6.628927 11.370062 11.767705 12.518710 4.520647 3.260394 4.753447 3.932329 2.123627 1.097179 5.264904 2.159043 9.234242 7.684340 9.402100 7.745804 8.165978 8.602349 10.122163 9.393370 10.276903 12.701545 11.074562 12.067376 12.816394 12.382712 13.422143 5.026602 4.762898 3.517403 4.562861 2.488045 1.752879 0.000000 4.392269 5.772765 7.783911 7.374493 6.287024 8.424230 8.637235 7.896653 5.382586 8.568619 8.934271 9.350694 3.721382 4.619659 2.263843 6.047790 4.478883 5.766856 1.062762 6.221378 7.457611 6.024462 9.472685 8.492017 8.055466 8.753102 9.656344 8.399283 7.955347 10.028046 8.586633 8.737946 9.171057 9.300846 10.412375 4.190066 6.399784 6.778421 6.326915 3.578768 6.617153 5.891448 0.000000 4.980337 6.793793 7.278975 8.120609 6.613492 7.442518 7.414510 9.055257 6.092851 10.321500 11.066225 11.288327 4.726499 3.534373 5.130662 3.946071 2.800620 2.180824 5.748656 1.093289 8.578395 6.299055 8.398117 6.696835 7.622695 6.700298 8.402954 7.506725 8.790725 11.946580 10.551617 11.516716 11.732479 10.921290 12.161785 5.619779 4.068459 3.613448 5.010291 3.254790 2.520646 3.073120 6.436926 0.000000 5.541795 7.454060 8.425902 9.037969 7.510479 8.677100 8.708537 9.915323 6.810788 11.103346 11.798566 12.030046 4.959423 3.945564 4.900163 4.838732 2.761233 2.185291 5.193080 1.093990 9.428045 7.150617 9.699554 8.046336 8.713935 8.121437 9.750867 8.700910 9.676898 12.757888 11.299272 12.104274 12.332155 11.686009 12.981140 5.860716 5.216765 4.618228 5.788146 2.667463 3.079064 2.526176 5.659550 1.765711 0.000000 6.408688 8.064053 8.873308 9.710795 8.212934 8.877069 9.086705 10.716780 7.523894 11.961330 12.618784 12.974354 5.841751 4.509030 6.135587 4.912590 3.467240 2.184687 6.634519 1.093590 10.072804 7.977607 9.823163 8.078105 8.956938 8.344001 10.049683 9.241260 10.508386 13.510218 12.038861 13.037082 13.386959 12.644595 13.855356 6.609919 5.317419 4.314985 5.851690 3.842265 2.507261 2.488478 7.218918 1.772519 1.769148 0.000000 C18H26O2 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 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.955,.5664,.1581;.2201,.2664,-1.7593;1.8899,-1.6534,.1027;2.6375,-.3624,-.1368;1.1894,-.3135,.3595;1.508,-2.4879,-1.1059;2.1943,-2.4905,1.3322;3.7291,.1261,.7323;.142,.1963,-.5527;4.8501,.7518,.345;5.2087,1.0736,-1.083;5.8756,1.1985,1.357;-2.1115,1.0777,-.5858;-3.2257,.0448,-.4981;-2.4132,2.4062,-.0671;-2.8347,-1.2877,-1.0852;-4.4109,.344,.0419;-5.6078,-.5498,.1988;-2.6487,3.5119,.3388;-5.917,-.8332,1.6798;2.7116,-.1039,-1.1865;1.0283,-.0641,1.4011;2.3273,-3.1712,-1.3513;.621,-3.0937,-.8913;1.2963,-1.8737,-1.9802;1.3456,-3.1415,1.5631;3.0668,-3.1258,1.1496;2.4,-1.8861,2.2166;3.5943,-.0402,1.798;6.1617,.6022,-1.3508;4.4604,.7504,-1.8058;5.3499,2.1539,-1.2051;6.0293,2.2829,1.3023;5.5823,.9477,2.3787;6.8488,.7345,1.1569;-1.7989,1.1712,-1.6309;-2.0278,-1.7411,-.5011;-3.6656,-1.9909,-1.1094;-2.4552,-1.1669,-2.1048;-4.5417,1.347,.4416;-5.4778,-1.4942,-.3342;-6.4754,-.055,-.2552;-2.8515,4.4909,.699;-5.0885,-1.367,2.153;-6.0718,.0973,2.2339;-6.8204,-1.4409,1.7827; 0.5999447 0.1391299 0.1272832 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= 603 603 603 603 603 MxSgAt= 46 MxSgA2= 46. 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= 596 RedAO= T EigKep= 1.08D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.02D-07 NBFU= 595 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= 603 603 603 603 603 MxSgAt= 46 MxSgA2= 46. 1 7.34450766e-02 -3.90136661e-01 5.74348628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000416321 0.004704940 -0.011783708 0.000064386 -0.003533003 0.014625823 0.001337047 0.006925605 0.002055086 0.005348471 -0.005998940 0.002634351 -0.006010486 -0.003059402 -0.005575830 -0.000719901 0.001114962 0.003888776 0.000961997 0.002404535 -0.003347784 -0.001837618 -0.001552374 -0.001894041 0.009893401 0.002973648 -0.003780257 0.001210087 -0.000468663 -0.000163647 0.000417668 0.001525950 0.003445938 0.001602813 -0.001219064 -0.002524257 -0.010946207 -0.006477267 0.002268751 -0.000100210 0.001048323 0.001753687 0.000535482 -0.000310077 0.001778449 0.000526554 0.003731432 0.002566259 -0.002450718 -0.001886089 -0.001196555 -0.000896580 0.000996368 0.002624872 -0.001363325 -0.003966390 -0.002521629 -0.001581017 0.001934591 -0.003366739 -0.001188554 0.000435368 0.000079489 -0.001084621 -0.000368825 0.000825384 0.001986470 0.001002984 0.000355775 -0.001521678 0.001363628 -0.000641763 -0.001214617 -0.002300347 0.000100065 -0.001593712 0.001653208 0.000017794 0.001811557 0.000720946 0.001051228 0.000216190 -0.001104955 -0.001056383 -0.000617402 0.000100323 -0.001009643 0.001842985 0.001342310 -0.000579075 -0.001122727 0.000542340 0.000693033 0.001021424 -0.002089897 0.000725277 0.001159252 -0.001851117 0.001213962 -0.001029006 -0.000389294 -0.001687388 0.001807932 0.001769282 0.000005320 0.002461968 0.000806608 -0.000212052 0.001949875 -0.000367706 -0.001246141 -0.001277976 0.000789160 -0.000082855 0.001134756 -0.001244538 0.001019898 0.000024994 -0.000766658 -0.000475279 0.000619464 0.000877320 0.000672482 -0.001909172 -0.000907545 0.000561687 0.000114429 0.000471968 0.000177657 0.002172216 0.000892603 -0.000678072 -0.000396319 -0.002006333 -0.001203169 -0.001775892 0.001740083 -0.000114774 0.014625823 0.002881577 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.195799185805 -852.195799871782 -0.000000685978 -852.195799874585 -0.000000002802 -852.195799877823 -0.000000003238 -852.195799877952 -0.000000000129 -852.195799878035 -0.000000000083 -852.195799878044 -0.000000000009 -852.195799878088 -0.000000000045 -852.195799878 8 8.483052152283e+02 -5.012031063640e+03 1.796024060984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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) PT235901.300S 2024-10-10T05:51:45.000 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 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.254644 -0.228568 0.409595 0.249293 0.034925 -0.576387 -0.514528 -0.295118 -0.434682 0.298559 -0.787536 -0.594738 -0.556637 0.954951 1.180864 -0.627681 -0.696480 -0.306237 -1.078207 -0.549536 0.174117 0.157165 0.144074 0.142395 0.169327 0.147751 0.139353 0.140468 0.105917 0.141152 0.141759 0.153074 0.143343 0.135399 0.141038 0.228894 0.167677 0.143018 0.166263 0.147264 0.115167 0.148009 0.157543 0.139697 0.136439 0.137203 -0.00000 -19.16868 -19.11171 -10.30429 -10.25914 -10.20339 -10.19061 -10.18773 -10.18726 -10.18154 -10.18023 -10.17521 -10.17384 -10.17160 -10.16900 -10.16815 -10.16710 -10.16533 -10.16529 -10.16376 -10.16167 -1.10736 -1.02415 -0.88869 -0.83765 -0.81239 -0.79019 -0.75928 -0.74596 -0.72382 -0.70214 -0.69604 -0.69439 -0.68937 -0.64555 -0.61629 -0.57552 -0.55963 -0.55515 -0.54085 -0.52501 -0.50571 -0.50119 -0.48926 -0.47391 -0.46951 -0.45707 -0.45070 -0.43822 -0.43572 -0.43253 -0.42748 -0.41912 -0.40889 -0.40406 -0.39710 -0.39398 -0.38841 -0.38805 -0.38072 -0.37804 -0.37511 -0.37249 -0.36907 -0.35889 -0.35134 -0.33972 -0.33450 -0.32511 -0.31466 -0.29713 -0.28979 -0.28518 -0.27857 -0.25129 -0.23053 -0.01523 -0.00707 -0.00273 0.00423 0.01081 0.01285 0.01680 0.01838 0.02169 0.02321 0.03105 0.03230 0.03537 0.03753 0.03848 0.04606 0.04634 0.05041 0.05270 0.05629 0.06124 0.06275 0.06500 0.06856 0.07289 0.07553 0.08060 0.08239 0.08469 0.08711 0.09048 0.09475 0.10026 0.10402 0.10635 0.10811 0.10949 0.11231 0.11962 0.12039 0.12280 0.12706 0.12933 0.13317 0.13470 0.13629 0.14404 0.14523 0.14961 0.15423 0.15612 0.15885 0.16263 0.16447 0.16968 0.17306 0.17771 0.17984 0.18198 0.18268 0.18659 0.18752 0.19263 0.19455 0.19543 0.19925 0.20442 0.20654 0.20744 0.21056 0.21745 0.21820 0.21975 0.22102 0.22595 0.22717 0.23109 0.23166 0.23529 0.23628 0.24131 0.24197 0.24333 0.24434 0.25039 0.25112 0.25521 0.25785 0.25943 0.26234 0.26548 0.26738 0.27080 0.27531 0.27679 0.28261 0.28797 0.28960 0.29024 0.29338 0.29716 0.30108 0.30494 0.30731 0.31520 0.31869 0.32466 0.33204 0.33661 0.34071 0.34769 0.35010 0.36081 0.36485 0.36854 0.37081 0.37836 0.38454 0.38787 0.39753 0.40282 0.40760 0.41504 0.41804 0.42593 0.42899 0.43213 0.43713 0.44938 0.45231 0.46092 0.46384 0.46798 0.48115 0.48250 0.48944 0.49169 0.49570 0.49984 0.51729 0.52492 0.52887 0.53513 0.53872 0.54750 0.55648 0.56246 0.57250 0.58210 0.58755 0.59019 0.60039 0.60221 0.61253 0.61469 0.61736 0.61870 0.62631 0.62823 0.63292 0.63802 0.63999 0.65137 0.65802 0.65902 0.66218 0.66542 0.66765 0.67121 0.67333 0.67778 0.68403 0.68901 0.69251 0.69520 0.69957 0.70323 0.70963 0.71169 0.71419 0.71626 0.72110 0.72342 0.72619 0.73309 0.73829 0.73946 0.74806 0.75013 0.75431 0.75866 0.76269 0.76415 0.77280 0.77749 0.78295 0.79064 0.79851 0.80834 0.81573 0.82221 0.83028 0.83545 0.85405 0.86068 0.87542 0.87864 0.90296 0.90441 0.91146 0.91998 0.93420 0.94176 0.95681 0.96522 0.97432 0.98077 0.99227 0.99619 1.01077 1.01553 1.03774 1.04265 1.04760 1.05809 1.08178 1.08771 1.09097 1.10488 1.12111 1.13067 1.14357 1.16575 1.17119 1.18512 1.18955 1.20252 1.22857 1.24549 1.25102 1.26436 1.26930 1.28004 1.28491 1.28776 1.30256 1.32223 1.32337 1.35567 1.36294 1.36786 1.36884 1.39106 1.40402 1.40960 1.41627 1.42831 1.43494 1.44576 1.45336 1.46000 1.46341 1.46658 1.46837 1.47659 1.48501 1.49497 1.49823 1.50857 1.51417 1.52183 1.52955 1.53550 1.54359 1.54879 1.55892 1.56168 1.57437 1.57588 1.57705 1.58294 1.58755 1.59558 1.59988 1.60508 1.60935 1.61611 1.61813 1.62425 1.63204 1.64095 1.65021 1.65430 1.66313 1.67569 1.68576 1.68973 1.69508 1.70176 1.70379 1.71012 1.71701 1.72555 1.73103 1.74033 1.74566 1.75364 1.75804 1.75968 1.77452 1.78198 1.79133 1.79636 1.79973 1.81057 1.82107 1.83345 1.84536 1.85506 1.86495 1.87334 1.89061 1.89162 1.89698 1.90585 1.91573 1.92122 1.94282 1.95098 1.96425 1.97382 1.98248 1.99536 1.99936 2.01036 2.01805 2.03568 2.04384 2.04908 2.06208 2.08428 2.09328 2.09602 2.10499 2.11149 2.12304 2.13264 2.14015 2.14764 2.17142 2.17459 2.18133 2.19133 2.19804 2.21073 2.23023 2.24652 2.27509 2.28305 2.30559 2.31911 2.33817 2.34141 2.35822 2.36608 2.39062 2.40658 2.41755 2.42495 2.43114 2.44278 2.45643 2.45981 2.46602 2.47469 2.47917 2.49156 2.50177 2.51073 2.51277 2.52087 2.52404 2.53523 2.54106 2.54531 2.54799 2.55038 2.55290 2.55904 2.56372 2.57472 2.58846 2.59122 2.60605 2.60895 2.61769 2.62371 2.62709 2.63381 2.64706 2.65495 2.66331 2.66980 2.67778 2.68331 2.69289 2.69762 2.71967 2.72664 2.73824 2.74888 2.75205 2.76509 2.76773 2.78011 2.78321 2.79508 2.81025 2.83662 2.84418 2.84912 2.86119 2.87921 2.88095 2.89365 2.90328 2.91483 2.92487 2.94070 2.95789 2.97397 2.97752 2.99876 3.01050 3.01703 3.04855 3.05414 3.06474 3.06679 3.07275 3.08795 3.09885 3.10358 3.11324 3.12135 3.13312 3.16131 3.19019 3.20657 3.21340 3.24064 3.26643 3.29490 3.32089 3.34165 3.35565 3.37566 3.39094 3.45129 3.50704 3.57931 3.59306 3.62052 3.65482 3.68249 3.70095 3.71204 3.76030 3.79231 3.80223 3.80679 3.80853 3.81735 3.81881 3.82709 3.83359 3.83840 3.84685 3.84776 3.89015 3.91947 3.98575 4.06278 4.13284 4.15864 4.18434 4.21738 4.27358 4.29293 4.30487 4.40140 4.46153 4.56631 4.59410 5.12637 5.14923 5.31239 5.38272 5.66180 5.91472 23.55917 23.69023 23.69791 23.80403 23.84770 23.87393 23.88862 23.89759 23.93347 23.96531 23.97282 23.98610 23.98773 23.99404 24.01511 24.25029 24.26403 25.15090 49.93315 50.03773 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 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.216589 -0.219186 0.214477 0.627187 -0.098018 -0.548300 -0.511709 -0.072172 -0.493452 0.101566 -0.734346 -0.613594 -0.563178 1.062217 1.062861 -0.634108 -0.688647 -0.306499 -1.064826 -0.549249 0.144062 0.163435 0.144627 0.136949 0.168412 0.149233 0.147021 0.128399 0.090203 0.146783 0.136767 0.147188 0.143787 0.133889 0.144608 0.226124 0.161704 0.139172 0.171486 0.148776 0.117975 0.148910 0.158016 0.140437 0.136543 0.137881 -0.00000 -5.84269149e-03 -3.27674384e-01 5.03277150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0149 -0.8329 1.2792 1.5265 -110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084 8.2536 1.0058 -9.2594 0.1478 0.5170 2.2084 -4.7857 30.2378 3.9591 -18.7928 10.2005 -1.0764 7.5632 -3.1556 7.9403 -8.5816 -9434.1848 -1658.9654 -907.9559 89.1316 -64.3626 -101.5195 58.3861 21.2785 3.2409 -1874.7170 -1808.6236 -468.3062 31.6497 -41.9838 0.0916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.1957999 4.471E-9 2.993E-6 6.061298,0.2644925,-6.3257905,-0.7252054,0.4602271,2.5510771 C01 [X(C18H26O2)] 0.0524765 0.3884409 -0.4550301 -0.000014795 -0.000006991 -0.000000406 -0.000002092 -0.000000777 -0.000007222 -0.000000777 0.000000663 0.000011015 -0.000002484 0.000002245 -0.000003618 0.000001858 -0.000003158 -0.000007961 -0.000000070 -0.000001237 -0.000001266 0.000002583 -0.000001074 -0.000002797 -0.000001652 0.000000958 0.000002868 0.000010962 0.000004632 0.000013178 -0.000003828 -0.000000369 0.000002518 0.000001751 -0.000001807 -0.000001331 0.000002683 0.000000089 -0.000001274 0.000012555 0.000004683 -0.000005429 -0.000002007 0.000002735 -0.000000744 -0.000000232 -0.000001647 -0.000001221 -0.000004205 -0.000001843 0.000002881 0.000001599 -0.000000696 -0.000000847 -0.000000302 0.000000604 -0.000000057 -0.000000164 0.000000953 0.000000470 0.000000585 0.000000903 -0.000000767 0.000000413 -0.000000682 -0.000000252 -0.000002481 -0.000000441 0.000000922 -0.000000837 0.000000095 -0.000000140 -0.000000436 -0.000000900 0.000001093 0.000000501 0.000000365 0.000000034 0.000000244 -0.000000413 0.000001156 -0.000000714 0.000000370 0.000000912 -0.000000033 0.000000509 0.000001986 0.000001182 0.000000655 0.000000145 -0.000001190 0.000000004 0.000000079 0.000000781 0.000000155 0.000000720 -0.000000222 0.000000579 -0.000000107 -0.000000464 0.000000889 0.000000369 0.000000273 0.000000146 0.000000882 -0.000000445 -0.000000129 0.000000165 -0.000000921 -0.000000910 -0.000000636 0.000000728 -0.000000137 -0.000000740 0.000000671 -0.000000326 -0.000000780 0.000000341 0.000000142 -0.000001404 -0.000000696 0.000000155 0.000000724 -0.000000378 -0.000000671 0.000000349 0.000000564 -0.000000011 -0.000001627 0.000000380 0.000000662 -0.000001750 -0.000000244 0.000000083 0.000000150 0.000000448 0.000000943 -0.000000082 0.000000568 0.000000002 -0.000000158 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.918,-.3721,-.2798;.1584,-.4279,1.7166;2.0941,1.5539,.2111;2.7149,.1802,.3142;1.3008,.3272,-.2557;1.7102,2.2585,1.4992;2.5423,2.51,-.8798;3.8128,-.2906,-.5566;.1606,-.1973,.5275;4.8516,-1.0601,-.2004;5.0939,-1.5931,1.1884;5.8961,-1.4654,-1.2104;-2.1567,-.8668,.3312;-3.1729,.266,.3259;-2.5363,-2.0852,-.3735;-2.7084,1.4713,1.1033;-4.3438,.1474,-.3073;-5.4496,1.1593,-.4037;-2.8384,-3.1038,-.9337;-5.6427,1.6564,-1.8476;2.7026,-.2159,1.3227;1.1835,.2286,-1.3279;2.5673,2.8274,1.8735;.8919,2.965,1.323;1.3946,1.5595,2.2726;1.7669,3.2598,-1.0643;3.4522,3.0347,-.5714;2.7504,2.0073,-1.8252;3.7579,.0221,-1.5962;6.0648,-1.2485,1.5634;4.3324,-1.298,1.9095;5.1363,-2.6884,1.173;5.9548,-2.5574,-1.2924;5.688,-1.0605,-2.2031;6.8907,-1.1214,-.9023;-1.9176,-1.1212,1.3689;-1.832,1.9203,.6254;-3.4774,2.2384,1.1792;-2.4035,1.1873,2.1155;-4.5334,-.7802,-.8425;-5.2739,2.012,.2556;-6.3819,.6916,-.0631;-3.1001,-4.0063,-1.4302;-4.745,2.1686,-2.2039;-5.8408,.8224,-2.5272;-6.484,2.352,-1.9138; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization Empenthrin_EZ CONF242 gas EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.918,-.3721,-.2798;.1584,-.4279,1.7166;2.0941,1.5539,.2111;2.7149,.1802,.3142;1.3008,.3272,-.2557;1.7102,2.2585,1.4992;2.5423,2.51,-.8798;3.8128,-.2906,-.5566;.1606,-.1973,.5275;4.8516,-1.0601,-.2004;5.0939,-1.5931,1.1884;5.8961,-1.4654,-1.2104;-2.1567,-.8668,.3312;-3.1729,.266,.3259;-2.5363,-2.0852,-.3735;-2.7084,1.4713,1.1033;-4.3438,.1474,-.3073;-5.4496,1.1593,-.4037;-2.8384,-3.1038,-.9337;-5.6427,1.6564,-1.8476;2.7026,-.2159,1.3227;1.1835,.2286,-1.3279;2.5673,2.8274,1.8735;.8919,2.965,1.323;1.3946,1.5595,2.2726;1.7669,3.2598,-1.0643;3.4522,3.0347,-.5714;2.7504,2.0073,-1.8252;3.7579,.0221,-1.5962;6.0648,-1.2485,1.5634;4.3324,-1.298,1.9095;5.1363,-2.6884,1.173;5.9548,-2.5574,-1.2924;5.688,-1.0605,-2.2031;6.8907,-1.1214,-.9023;-1.9176,-1.1212,1.3689;-1.832,1.9203,.6254;-3.4774,2.2384,1.1792;-2.4035,1.1873,2.1155;-4.5334,-.7802,-.8425;-5.2739,2.012,.2556;-6.3819,.6916,-.0631;-3.1001,-4.0063,-1.4302;-4.745,2.1686,-2.2039;-5.8408,.8224,-2.5272;-6.484,2.352,-1.9138; Optimization Empenthrin_EZ CONF242 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 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3585 1.4671 1.2112 1.511 1.5336 1.5175 1.5182 1.5316 1.4783 1.0836 1.4795 1.083 1.0946 1.0954 1.0892 1.0943 1.0947 1.0908 1.3409 1.087 1.5071 1.5085 1.0964 1.0894 1.0963 1.0966 1.0921 1.0966 1.5218 1.4578 1.0948 1.5076 1.3364 1.2011 1.0945 1.0888 1.0947 1.502 1.0875 1.5392 1.0922 1.0972 1.0628 1.0933 1.094 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.791 117.9138 120.0157 119.9275 115.9567 113.0902 123.6786 113.0244 119.8072 111.7706 116.1198 121.4068 115.4797 118.7213 117.3627 114.0975 109.4798 110.6029 112.2122 107.742 108.5164 108.1603 110.0842 110.1692 112.884 107.9477 107.7477 107.846 126.9871 115.7358 117.2759 123.8822 110.0558 126.0551 124.9079 120.8445 114.2476 110.267 113.6878 110.2797 107.9051 106.5306 107.8805 110.7706 112.1506 110.8304 108.1506 106.55 108.1739 108.1435 107.4797 106.777 116.5236 108.7878 108.7127 112.8048 121.3745 125.8181 110.4606 112.4319 110.8011 107.878 106.6876 108.3632 128.002 117.4945 114.4915 111.7266 111.6385 108.5733 109.5311 108.8028 106.3834 110.737 111.0503 111.0262 107.6588 108.2945 107.9428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 12 33 12 33 -1 -1 -2 -2 179.6268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6889 178.7023 179.9843 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 D94 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 0.1427 -178.9521 110.2701 -123.1548 -6.6518 -141.5785 7.5178 3.3683 152.4645 -0.2223 144.9506 -141.8065 3.3664 88.0316 -153.3943 -32.519 158.1549 -83.271 37.6043 -59.2424 59.3317 -179.793 157.9507 -83.1128 37.5118 88.6343 -152.4293 -31.8046 -55.5339 63.4025 -175.9728 134.404 -9.4784 -6.4129 -150.2954 142.0949 -38.2976 -145.3355 34.272 -6.1394 173.468 130.0384 -49.0321 -160.5824 20.3471 -15.5749 165.3545 -0.1897 179.7381 -179.7919 0.1359 -121.1821 0.1423 121.4441 58.8858 -179.7898 -58.4879 -120.8108 0.1276 121.1379 59.1243 -179.9373 -58.927 -60.1724 120.3698 178.7088 -0.749 55.4426 -124.0152 65.121 -174.3143 -52.8869 -115.4498 5.1148 126.5422 179.7337 -1.6049 0.3501 179.0115 114.008 -9.0338 -125.9972 -64.6871 172.2711 55.3077 -62.6527 56.9031 177.008 61.5788 -178.8654 -58.7605 177.4873 -62.9569 57.148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00078 0.00092 0.00111 0.00177 0.00238 0.00258 0.00263 0.00286 0.00310 0.00372 0.01444 0.01506 0.01606 0.01865 0.01904 0.01972 0.01993 0.02119 0.02422 0.02702 0.02856 0.02914 0.03463 0.03978 0.04102 0.04398 0.04433 0.04552 0.04590 0.04599 0.04606 0.04667 0.04737 0.05228 0.05528 0.05579 0.05637 0.05842 0.05948 0.06001 0.06170 0.06282 0.06434 0.07634 0.08468 0.08606 0.09285 0.09554 0.10766 0.10980 0.11940 0.12040 0.12061 0.12091 0.12147 0.12362 0.12547 0.13019 0.13044 0.13733 0.13828 0.14025 0.14128 0.14298 0.14402 0.14610 0.14651 0.14737 0.15008 0.15739 0.16019 0.16129 0.16817 0.17108 0.17766 0.18282 0.19019 0.19582 0.20970 0.21240 0.21899 0.22433 0.23602 0.25227 0.25494 0.25961 0.27399 0.27962 0.28245 0.29820 0.30661 0.31229 0.31657 0.31732 0.32157 0.32244 0.32378 0.32506 0.32609 0.32693 0.32803 0.32883 0.33070 0.33179 0.33287 0.33326 0.33344 0.33553 0.33679 0.33706 0.34059 0.34147 0.34169 0.34379 0.34442 0.34615 0.34816 0.35000 0.35043 0.35559 0.35715 0.36212 0.37021 0.38635 0.40139 0.41176 0.47142 0.61495 0.62542 0.83373 1.09356 Angle between quadratic step and forces= 78.95 degrees. 1 2 0.00080211 0.00000037 0.00000026 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 R42 R43 R44 R45 R46 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D94 2.56717 2.77244 2.28891 2.85536 2.89813 2.86772 2.86904 2.89437 2.79358 2.04769 2.79580 2.04662 2.06856 2.07001 2.05837 2.06791 2.06859 2.06131 2.53396 2.05415 2.84807 2.85059 2.07187 2.05867 2.07162 2.07231 2.06376 2.07233 2.87574 2.75483 2.06896 2.84898 2.52546 2.26973 2.06826 2.05758 2.06860 2.83846 2.05517 2.90862 2.06387 2.07337 2.00833 2.06602 2.06734 2.06658 2.05584 2.05798 2.09467 2.09313 2.02383 1.97380 2.15860 1.97265 2.09103 1.95077 2.02667 2.11895 2.01550 2.07208 2.04837 1.99138 1.91078 1.93038 1.95847 1.88045 1.89397 1.88775 1.92133 1.92281 1.97020 1.88404 1.88055 1.88227 2.21634 2.01997 2.04685 2.16215 1.92084 2.20008 2.18005 2.10913 1.99400 1.92452 1.98423 1.92474 1.88330 1.85931 1.88287 1.93331 1.95740 1.93436 1.88758 1.85965 1.88799 1.88746 1.87587 1.86361 2.03372 1.89871 1.89739 1.96882 2.11839 2.19594 1.92790 1.96231 1.93384 1.88283 1.86205 1.89129 2.23406 2.05067 1.99825 1.95000 1.94846 1.89496 1.91168 1.89897 1.85674 1.93272 1.93819 1.93777 1.87900 1.89009 1.88396 3.13508 3.13616 3.11894 3.14132 0.00249 -3.12330 1.92458 -2.14946 -0.11610 -2.47101 0.13121 0.05879 2.66101 -0.00388 2.52986 -2.47499 0.05875 1.53644 -2.67724 -0.56756 2.76032 -1.45335 0.65632 -1.03398 1.03553 -3.13798 2.75676 -1.45059 0.65470 1.54696 -2.66039 -0.55510 -0.96925 1.10658 -3.07131 2.34579 -0.16543 -0.11193 -2.62315 2.48002 -0.66842 -2.53658 0.59816 -0.10715 3.02759 2.26960 -0.85577 -2.80269 0.35512 -0.27183 2.88598 -0.00331 3.13702 -3.13796 0.00237 -2.11503 0.00248 2.11960 1.02775 -3.13792 -1.02081 -2.10855 0.00223 2.11425 1.03191 -3.14050 -1.02847 -1.05021 2.10085 3.11906 -0.01307 0.96766 -2.16447 1.13658 -3.04236 -0.92305 -2.01498 0.08927 2.20858 3.13695 -0.02801 0.00611 3.12434 1.98981 -0.15767 -2.19907 -1.12900 3.00670 0.96530 -1.09350 0.99315 3.08937 1.07475 -3.12179 -1.02557 3.09774 -1.09880 0.99742 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00004 0.00008 0.00004 0.00009 0.00013 0.00009 0.00014 0.00007 -0.00002 0.00002 -0.00007 -0.00123 -0.00122 -0.00122 -0.00114 -0.00114 -0.00113 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 2.56721 2.77238 2.28890 2.85535 2.89815 2.86771 2.86905 2.89436 2.79357 2.04769 2.79580 2.04662 2.06856 2.07001 2.05837 2.06791 2.06859 2.06130 2.53396 2.05415 2.84806 2.85060 2.07186 2.05867 2.07162 2.07231 2.06375 2.07233 2.87576 2.75484 2.06896 2.84897 2.52546 2.26973 2.06827 2.05758 2.06859 2.83847 2.05516 2.90863 2.06387 2.07336 2.00833 2.06601 2.06734 2.06659 2.05585 2.05802 2.09465 2.09313 2.02380 1.97380 2.15861 1.97266 2.09103 1.95076 2.02665 2.11889 2.01553 2.07206 2.04842 1.99138 1.91078 1.93039 1.95848 1.88045 1.89397 1.88775 1.92133 1.92282 1.97019 1.88404 1.88056 1.88227 2.21634 2.01998 2.04684 2.16214 1.92082 2.20010 2.18007 2.10913 1.99399 1.92451 1.98423 1.92475 1.88329 1.85931 1.88288 1.93330 1.95740 1.93436 1.88758 1.85965 1.88800 1.88749 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0.99311 3.08934 1.07472 -3.12184 -1.02561 3.09770 -1.09885 0.99738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.003694 0.000802 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.928793e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1515.5494337333 46 46 46 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 -0.0434461834 0.000000 2.268751 0.000000 3.608784 3.152917 0.000000 3.722304 2.978606 1.510990 0.000000 2.326551 2.401115 1.533627 1.531637 0.000000 4.122187 3.109980 1.517534 2.594779 2.641429 0.000000 4.543177 4.588605 1.518232 2.623593 2.587524 2.532801 0.000000 4.739584 4.305904 2.635483 1.478298 2.604281 3.891680 3.092289 0.000000 1.358489 1.211239 2.627856 2.590874 1.479476 3.062156 3.870783 3.810893 0.000000 5.810984 5.108839 3.821812 2.523615 3.812556 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0.5999447 0.1391299 0.1272832 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= 596 RedAO= T EigKep= 1.08D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.02D-07 NBFU= 595 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= 603 603 603 603 603 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.195799878159 -852.195799878 1 8.483052158838e+02 -5.012031063107e+03 1.796024059795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14290 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 750000000 NMat= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.95% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 2.25D+02 5.15D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 3.62D+01 1.68D+00. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 7.65D-01 1.05D-01. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.86D-03 4.49D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 5.67D-06 2.42D-04. 101 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 6.94D-09 5.25D-06. 25 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 8.18D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 9.09D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 819 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.503 7.687 217.439 -11.788 5.345 181.991 349.952 0.494 312.609 -26.484 12.111 282.792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66226.399S 2024-10-10T10:26:09.000 -19.16868 -19.11171 -10.30429 -10.25915 -10.20339 -10.19061 -10.18773 -10.18726 -10.18154 -10.18023 -10.17521 -10.17384 -10.17160 -10.16900 -10.16815 -10.16710 -10.16533 -10.16529 -10.16376 -10.16167 -1.10736 -1.02415 -0.88869 -0.83765 -0.81239 -0.79019 -0.75928 -0.74596 -0.72382 -0.70214 -0.69604 -0.69439 -0.68937 -0.64555 -0.61629 -0.57552 -0.55963 -0.55515 -0.54085 -0.52501 -0.50571 -0.50119 -0.48926 -0.47391 -0.46951 -0.45707 -0.45070 -0.43822 -0.43572 -0.43253 -0.42748 -0.41912 -0.40889 -0.40406 -0.39710 -0.39398 -0.38841 -0.38805 -0.38072 -0.37804 -0.37511 -0.37249 -0.36907 -0.35889 -0.35134 -0.33972 -0.33450 -0.32511 -0.31466 -0.29713 -0.28979 -0.28518 -0.27857 -0.25129 -0.23053 -0.01523 -0.00707 -0.00273 0.00423 0.01081 0.01285 0.01680 0.01838 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.216589 -0.219186 0.214477 0.627187 -0.098018 -0.548300 -0.511709 -0.072172 -0.493452 0.101566 -0.734346 -0.613594 -0.563178 1.062217 1.062861 -0.634107 -0.688647 -0.306499 -1.064826 -0.549249 0.144062 0.163435 0.144627 0.136949 0.168412 0.149233 0.147021 0.128398 0.090203 0.146783 0.136767 0.147188 0.143787 0.133889 0.144608 0.226124 0.161704 0.139172 0.171486 0.148776 0.117975 0.148910 0.158016 0.140437 0.136543 0.137881 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 O O C C C C C C C C C C C C C C C C C C 0.216589 -0.219186 0.214477 0.771249 0.065417 -0.098312 -0.087056 0.018031 -0.493452 0.101566 -0.303609 -0.191310 -0.337054 1.062217 1.062861 -0.161746 -0.539871 -0.039614 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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 Empenthrin_EZ CONF242 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 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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0.5999447 0.1391299 0.1272832 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= 596 RedAO= T EigKep= 1.08D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.02D-07 NBFU= 595 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= 603 603 603 603 603 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.195799878058 -852.195799878 1 8.483052145242e+02 -5.012031064131e+03 1.796024062179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT522.600S 2024-10-10T10:28:15.000 -19.16868 -19.11171 -10.30429 -10.25914 -10.20339 -10.19061 -10.18773 -10.18726 -10.18154 -10.18023 -10.17521 -10.17384 -10.17160 -10.16900 -10.16815 -10.16710 -10.16533 -10.16529 -10.16376 -10.16167 -1.10736 -1.02415 -0.88869 -0.83765 -0.81239 -0.79019 -0.75928 -0.74596 -0.72382 -0.70214 -0.69604 -0.69439 -0.68937 -0.64555 -0.61629 -0.57552 -0.55963 -0.55515 -0.54085 -0.52501 -0.50571 -0.50119 -0.48926 -0.47391 -0.46951 -0.45707 -0.45070 -0.43822 -0.43572 -0.43253 -0.42748 -0.41912 -0.40889 -0.40406 -0.39710 -0.39398 -0.38841 -0.38805 -0.38072 -0.37804 -0.37511 -0.37249 -0.36907 -0.35889 -0.35134 -0.33972 -0.33450 -0.32511 -0.31466 -0.29713 -0.28979 -0.28518 -0.27857 -0.25129 -0.23053 -0.01523 -0.00707 -0.00273 0.00423 0.01081 0.01285 0.01680 0.01838 0.02169 0.02321 0.03105 0.03230 0.03537 0.03753 0.03848 0.04606 0.04634 0.05041 0.05270 0.05629 0.06124 0.06275 0.06500 0.06856 0.07289 0.07553 0.08060 0.08239 0.08469 0.08711 0.09048 0.09475 0.10026 0.10402 0.10635 0.10811 0.10949 0.11231 0.11962 0.12039 0.12280 0.12706 0.12933 0.13317 0.13470 0.13629 0.14404 0.14523 0.14961 0.15423 0.15612 0.15885 0.16263 0.16447 0.16968 0.17306 0.17771 0.17984 0.18198 0.18268 0.18659 0.18752 0.19263 0.19455 0.19543 0.19925 0.20442 0.20654 0.20744 0.21056 0.21745 0.21820 0.21975 0.22102 0.22595 0.22717 0.23109 0.23166 0.23529 0.23628 0.24131 0.24197 0.24333 0.24434 0.25039 0.25112 0.25521 0.25785 0.25943 0.26234 0.26548 0.26738 0.27080 0.27531 0.27679 0.28261 0.28797 0.28960 0.29024 0.29338 0.29716 0.30108 0.30494 0.30731 0.31520 0.31869 0.32466 0.33204 0.33661 0.34071 0.34769 0.35010 0.36081 0.36485 0.36854 0.37081 0.37836 0.38454 0.38787 0.39753 0.40282 0.40760 0.41504 0.41804 0.42593 0.42899 0.43213 0.43713 0.44938 0.45231 0.46092 0.46384 0.46798 0.48115 0.48250 0.48944 0.49169 0.49570 0.49984 0.51729 0.52492 0.52887 0.53513 0.53872 0.54750 0.55648 0.56246 0.57250 0.58210 0.58755 0.59019 0.60039 0.60221 0.61253 0.61469 0.61736 0.61870 0.62631 0.62823 0.63292 0.63802 0.63999 0.65137 0.65802 0.65902 0.66218 0.66542 0.66765 0.67121 0.67333 0.67778 0.68403 0.68901 0.69251 0.69520 0.69957 0.70323 0.70963 0.71169 0.71419 0.71626 0.72110 0.72342 0.72619 0.73309 0.73829 0.73946 0.74806 0.75013 0.75431 0.75866 0.76269 0.76415 0.77280 0.77749 0.78295 0.79064 0.79851 0.80834 0.81573 0.82221 0.83028 0.83545 0.85405 0.86068 0.87542 0.87864 0.90296 0.90441 0.91146 0.91998 0.93420 0.94176 0.95681 0.96522 0.97432 0.98077 0.99227 0.99619 1.01077 1.01553 1.03774 1.04265 1.04760 1.05809 1.08178 1.08771 1.09097 1.10488 1.12111 1.13067 1.14357 1.16575 1.17119 1.18512 1.18955 1.20252 1.22857 1.24549 1.25102 1.26436 1.26930 1.28004 1.28491 1.28776 1.30256 1.32223 1.32337 1.35567 1.36294 1.36786 1.36884 1.39106 1.40402 1.40960 1.41627 1.42831 1.43494 1.44576 1.45336 1.46000 1.46341 1.46658 1.46837 1.47659 1.48501 1.49497 1.49823 1.50857 1.51417 1.52183 1.52955 1.53550 1.54359 1.54879 1.55892 1.56168 1.57437 1.57588 1.57705 1.58294 1.58755 1.59558 1.59988 1.60508 1.60935 1.61611 1.61813 1.62425 1.63204 1.64095 1.65021 1.65430 1.66313 1.67569 1.68576 1.68973 1.69508 1.70176 1.70379 1.71012 1.71701 1.72555 1.73103 1.74033 1.74566 1.75364 1.75804 1.75968 1.77452 1.78198 1.79133 1.79636 1.79973 1.81057 1.82107 1.83345 1.84536 1.85506 1.86495 1.87334 1.89061 1.89162 1.89698 1.90585 1.91573 1.92122 1.94282 1.95098 1.96425 1.97382 1.98248 1.99536 1.99936 2.01036 2.01805 2.03568 2.04384 2.04908 2.06208 2.08428 2.09328 2.09602 2.10499 2.11149 2.12304 2.13264 2.14015 2.14764 2.17142 2.17459 2.18133 2.19133 2.19804 2.21073 2.23023 2.24652 2.27509 2.28305 2.30559 2.31911 2.33817 2.34141 2.35822 2.36608 2.39062 2.40658 2.41755 2.42495 2.43114 2.44278 2.45643 2.45981 2.46602 2.47469 2.47917 2.49156 2.50177 2.51073 2.51277 2.52087 2.52404 2.53523 2.54106 2.54531 2.54799 2.55038 2.55290 2.55904 2.56372 2.57472 2.58846 2.59122 2.60605 2.60895 2.61769 2.62371 2.62709 2.63381 2.64706 2.65495 2.66331 2.66980 2.67778 2.68331 2.69289 2.69762 2.71967 2.72664 2.73824 2.74888 2.75205 2.76509 2.76773 2.78011 2.78321 2.79508 2.81025 2.83662 2.84418 2.84912 2.86119 2.87921 2.88095 2.89365 2.90328 2.91483 2.92487 2.94070 2.95789 2.97397 2.97752 2.99876 3.01050 3.01703 3.04855 3.05414 3.06474 3.06679 3.07275 3.08795 3.09885 3.10358 3.11324 3.12135 3.13312 3.16131 3.19019 3.20657 3.21340 3.24064 3.26643 3.29490 3.32089 3.34165 3.35565 3.37566 3.39094 3.45129 3.50704 3.57931 3.59306 3.62052 3.65482 3.68249 3.70095 3.71204 3.76030 3.79231 3.80223 3.80679 3.80853 3.81735 3.81881 3.82709 3.83359 3.83840 3.84685 3.84776 3.89015 3.91947 3.98575 4.06278 4.13284 4.15864 4.18434 4.21738 4.27358 4.29293 4.30487 4.40140 4.46153 4.56631 4.59410 5.12637 5.14923 5.31239 5.38272 5.66180 5.91472 23.55917 23.69023 23.69791 23.80403 23.84770 23.87393 23.88862 23.89759 23.93347 23.96531 23.97282 23.98610 23.98773 23.99404 24.01511 24.25029 24.26403 25.15090 49.93315 50.03773 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 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.216589 -0.219185 0.214477 0.627187 -0.098018 -0.548300 -0.511709 -0.072171 -0.493452 0.101565 -0.734346 -0.613594 -0.563178 1.062217 1.062862 -0.634108 -0.688647 -0.306499 -1.064827 -0.549249 0.144062 0.163435 0.144627 0.136949 0.168412 0.149233 0.147021 0.128399 0.090203 0.146783 0.136767 0.147188 0.143787 0.133889 0.144608 0.226124 0.161704 0.139172 0.171486 0.148776 0.117975 0.148910 0.158016 0.140437 0.136543 0.137881 -0.00000 -0.0149 -0.8329 1.2792 1.5265 -110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084 8.2536 1.0058 -9.2594 0.1478 0.5170 2.2084 -4.7858 30.2377 3.9591 -18.7928 10.2004 -1.0764 7.5632 -3.1556 7.9403 -8.5816 -9434.1856 -1658.9657 -907.9559 89.1316 -64.3625 -101.5193 58.3860 21.2785 3.2409 -1874.7171 -1808.6235 -468.3062 31.6496 -41.9838 0.0916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZ CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.1957999 RMSD=6.482e-09 Dipole=0.0524765,0.3884421,-0.4550291 Quadrupole=6.0612898,0.2644898,-6.3257796,-0.725207,0.460222,2.5510726 PG=C01 [X(C18H26O2)] 0 -0.9179831841 -0.3721202763 -0.2797844694 0 0.1584155996 -0.4278770819 1.7165841551 0 2.0941050943 1.5539282373 0.2111148206 0 2.714882741 0.180207203 0.314156652 0 1.3008385201 0.3272291736 -0.2557342677 0 1.7102392418 2.258489138 1.4991943577 0 2.54232862 2.5100190042 -0.8797631595 0 3.8128086916 -0.2906416691 -0.556604418 0 0.1605571987 -0.1973353023 0.5274898806 0 4.8515815185 -1.060121429 -0.2003659661 0 5.0938551012 -1.5930721587 1.1884166923 0 5.8960975263 -1.4654288642 -1.2104122142 0 -2.1567091023 -0.8667901163 0.3311847705 0 -3.1728997029 0.2659665495 0.3259374445 0 -2.5363272242 -2.0851826977 -0.3734906793 0 -2.70836313 1.47132259 1.1032573658 0 -4.3437614172 0.1473879585 -0.3073336216 0 -5.4496457726 1.1592514802 -0.4037484501 0 -2.8383975576 -3.1037813714 -0.9336932388 0 -5.6427314048 1.6564363929 -1.8475554721 0 2.7025579429 -0.2158816652 1.3226864612 0 1.1835015991 0.2286489692 -1.3278603713 0 2.5672726918 2.8273647688 1.8734945929 0 0.8918879619 2.964998252 1.3229868104 0 1.3946309884 1.5594559863 2.2726276008 0 1.7668896925 3.259776136 -1.0642533352 0 3.4522327621 3.0346502935 -0.5713773894 0 2.7504367671 2.0073214122 -1.8251852373 0 3.7579341779 0.0220721664 -1.5962137849 0 6.0647793035 -1.2484893018 1.5634212445 0 4.3324191498 -1.2979590546 1.909466946 0 5.1363153824 -2.6883953487 1.1730201284 0 5.9547530147 -2.5574079684 -1.2923664682 0 5.6880066259 -1.0604567935 -2.2030669355 0 6.890736587 -1.1214226555 -0.9022698129 0 -1.9175986295 -1.1211851313 1.3688718534 0 -1.8319987808 1.9202538731 0.6254234038 0 -3.4773691061 2.2384004661 1.1791758205 0 -2.4034949506 1.187265315 2.1154989026 0 -4.5334378021 -0.780169526 -0.8425169443 0 -5.273911882 2.0119696978 0.2556333204 0 -6.381892001 0.6916061488 -0.0631201268 0 -3.1000844492 -4.0062728321 -1.4301723048 0 -4.7449926965 2.1686456304 -2.2039102588 0 -5.8407729527 0.8223584327 -2.5271940056 0 -6.4839666706 2.3520455039 -1.9138079259 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.918,-.3721,-.2798;.1584,-.4279,1.7166;2.0941,1.5539,.2111;2.7149,.1802,.3142;1.3008,.3272,-.2557;1.7102,2.2585,1.4992;2.5423,2.51,-.8798;3.8128,-.2906,-.5566;.1606,-.1973,.5275;4.8516,-1.0601,-.2004;5.0939,-1.5931,1.1884;5.8961,-1.4654,-1.2104;-2.1567,-.8668,.3312;-3.1729,.266,.3259;-2.5363,-2.0852,-.3735;-2.7084,1.4713,1.1033;-4.3438,.1474,-.3073;-5.4496,1.1593,-.4037;-2.8384,-3.1038,-.9337;-5.6427,1.6564,-1.8476;2.7026,-.2159,1.3227;1.1835,.2286,-1.3279;2.5673,2.8274,1.8735;.8919,2.965,1.323;1.3946,1.5595,2.2726;1.7669,3.2598,-1.0643;3.4522,3.0347,-.5714;2.7504,2.0073,-1.8252;3.7579,.0221,-1.5962;6.0648,-1.2485,1.5634;4.3324,-1.298,1.9095;5.1363,-2.6884,1.173;5.9548,-2.5574,-1.2924;5.688,-1.0605,-2.2031;6.8907,-1.1214,-.9023;-1.9176,-1.1212,1.3689;-1.832,1.9203,.6254;-3.4774,2.2384,1.1792;-2.4035,1.1873,2.1155;-4.5334,-.7802,-.8425;-5.2739,2.012,.2556;-6.3819,.6916,-.0631;-3.1001,-4.0063,-1.4302;-4.745,2.1686,-2.2039;-5.8408,.8224,-2.5272;-6.484,2.352,-1.9138; 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 Empenthrin_EZ CONF242 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 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 616 A 596 A 596 928 616 75 75 1515.5494337333 46 46 46 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 -0.0434461834 0.000000 2.268751 0.000000 3.608784 3.152917 0.000000 3.722304 2.978606 1.510990 0.000000 2.326551 2.401115 1.533627 1.531637 0.000000 4.122187 3.109980 1.517534 2.594779 2.641429 0.000000 4.543177 4.588605 1.518232 2.623593 2.587524 2.532801 0.000000 4.739584 4.305904 2.635483 1.478298 2.604281 3.891680 3.092289 0.000000 1.358489 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2.294628 3.789953 4.336699 3.788471 1.772397 0.000000 7.869247 7.256965 5.603999 4.540010 5.810642 6.635389 5.665380 3.206762 6.942151 2.157448 2.796821 1.096631 9.134688 10.232796 9.490942 10.143332 11.321562 12.559261 9.929088 12.872369 4.828175 5.880166 6.479979 7.591890 6.890157 6.743512 5.404234 5.270948 3.406404 2.603456 3.805525 3.136913 1.757923 1.772667 0.000000 2.068429 2.216171 4.958871 4.926046 3.885304 4.959878 6.175189 6.102035 2.424903 6.948959 7.029632 8.235597 1.094845 2.141888 2.085172 2.723409 3.210173 4.562667 3.174959 5.651301 4.708243 4.325649 5.996646 4.959054 4.355855 6.219998 7.061914 6.463753 6.504648 7.985763 6.275844 7.228569 8.433199 8.402837 9.096420 0.000000 2.628651 3.265900 3.964863 4.878399 3.623374 3.664059 4.663491 6.176496 2.909305 7.364429 7.786390 8.634617 2.821281 2.150436 4.187771 1.094477 3.212793 3.837407 5.355802 4.550484 5.060776 3.971157 4.661987 2.999607 3.640686 4.195393 5.531484 5.197286 6.307624 8.560367 7.071472 8.372390 9.184818 8.569450 9.363320 3.132155 0.000000 3.936222 4.540570 5.696224 6.582431 5.342547 5.197509 6.367870 7.909215 4.426286 9.063929 9.388618 10.358106 3.479287 2.170533 4.689318 1.088826 2.707892 2.749561 5.780260 3.766773 6.650984 5.661099 6.112827 4.431595 5.039145 5.794690 7.191511 6.918464 8.060057 10.166545 8.604182 9.923150 10.866151 10.311457 11.095875 3.708866 1.764965 0.000000 3.221151 3.054702 4.897910 5.518767 4.481573 4.295365 5.931479 6.925805 3.318622 7.940410 8.049846 9.326398 2.732000 2.154833 4.113591 1.094653 3.273545 3.953028 5.282026 5.139900 5.354358 5.063814 5.239945 3.827265 3.819552 5.638992 6.702364 6.539457 7.286817 8.828893 7.182710 8.529815 9.772228 9.443234 10.040902 2.474367 1.756191 1.770534 0.000000 3.681669 5.355987 7.105102 7.402592 5.967363 7.328067 7.803409 8.365478 4.924450 9.411127 9.872703 10.458496 2.652153 2.076235 2.431357 3.490867 1.087548 2.189363 2.877611 2.859665 7.574045 5.825519 8.414934 6.939009 7.093657 7.487620 8.854225 7.860698 8.364120 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5.216765 4.618228 5.788146 2.667463 3.079064 2.526176 5.659550 1.765711 0.000000 6.408688 8.064053 8.873308 9.710795 8.212934 8.877069 9.086705 10.716780 7.523894 11.961330 12.618784 12.974354 5.841751 4.509030 6.135587 4.912590 3.467240 2.184687 6.634519 1.093590 10.072804 7.977607 9.823163 8.078105 8.956938 8.344001 10.049683 9.241260 10.508386 13.510218 12.038861 13.037082 13.386959 12.644595 13.855356 6.609919 5.317419 4.314985 5.851690 3.842265 2.507261 2.488478 7.218918 1.772519 1.769148 0.000000 C18H26O2 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 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.955,.5664,.1581;.2201,.2664,-1.7593;1.8899,-1.6534,.1027;2.6375,-.3624,-.1368;1.1894,-.3135,.3595;1.508,-2.4879,-1.1059;2.1943,-2.4905,1.3322;3.7291,.1261,.7323;.142,.1963,-.5527;4.8501,.7518,.345;5.2087,1.0736,-1.083;5.8756,1.1985,1.357;-2.1115,1.0777,-.5858;-3.2257,.0448,-.4981;-2.4132,2.4062,-.0671;-2.8347,-1.2877,-1.0852;-4.4109,.344,.0419;-5.6078,-.5498,.1988;-2.6487,3.5119,.3388;-5.917,-.8332,1.6798;2.7116,-.1039,-1.1865;1.0283,-.0641,1.4011;2.3273,-3.1712,-1.3513;.621,-3.0937,-.8913;1.2963,-1.8737,-1.9802;1.3456,-3.1415,1.5631;3.0668,-3.1258,1.1496;2.4,-1.8861,2.2166;3.5943,-.0402,1.798;6.1617,.6022,-1.3508;4.4604,.7504,-1.8058;5.3499,2.1539,-1.2051;6.0293,2.2829,1.3023;5.5823,.9477,2.3787;6.8488,.7345,1.1569;-1.7989,1.1712,-1.6309;-2.0278,-1.7411,-.5011;-3.6656,-1.9909,-1.1094;-2.4552,-1.1669,-2.1048;-4.5417,1.347,.4416;-5.4778,-1.4942,-.3342;-6.4754,-.055,-.2552;-2.8515,4.4909,.699;-5.0885,-1.367,2.153;-6.0718,.0973,2.2339;-6.8204,-1.4409,1.7827; 0.5999447 0.1391299 0.1272832 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= 596 RedAO= T EigKep= 1.08D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.02D-07 NBFU= 595 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= 603 603 603 603 603 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.195799878058 -852.195799878095 -0.000000000038 -852.195799878 2 8.483052154117e+02 -5.012031059456e+03 1.796024056617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.2292 237.10 0.1545 0.000 75 76 0.67961 -852.003628551 2 Singlet-A 5.5170 224.73 0.0092 0.000 75 77 0.11501 75 78 0.54286 75 79 -0.41154 3 Singlet-A 5.5997 221.41 0.0212 0.000 70 76 -0.18489 72 76 0.10400 73 76 -0.32225 74 76 0.52524 74 77 0.10207 4 Singlet-A 5.6805 218.26 0.1007 0.000 75 77 0.68075 75 78 -0.13925 5 Singlet-A 5.8545 211.77 0.0097 0.000 75 78 0.39057 75 79 0.48263 75 81 0.27760 6 Singlet-A 5.9562 208.16 0.0027 0.000 70 76 0.20992 72 76 -0.13718 73 76 0.37854 74 76 0.35621 74 77 0.23011 74 78 -0.20262 74 79 -0.10692 7 Singlet-A 5.9992 206.67 0.0303 0.000 75 79 0.12150 75 80 0.27654 75 81 -0.11823 75 82 0.53529 75 84 -0.26693 8 Singlet-A 6.0763 204.05 0.0038 0.000 74 77 0.28033 74 78 0.48696 74 79 0.26381 75 80 -0.14259 75 81 -0.21508 9 Singlet-A 6.0880 203.65 0.2397 0.000 74 77 0.23304 74 78 0.13803 75 79 -0.11531 75 80 0.40855 75 81 0.37241 75 82 -0.13879 10 Singlet-A 6.1269 202.36 0.1221 0.000 71 77 0.11917 72 77 -0.18447 73 76 -0.17397 73 77 -0.20656 73 80 0.11509 74 76 -0.22268 74 77 0.32445 74 78 -0.23596 74 79 -0.11845 75 80 -0.12222 75 81 -0.13104 PT30225.100S 2024-10-10T12:30:49.000 -19.16868 -19.11171 -10.30429 -10.25914 -10.20339 -10.19061 -10.18773 -10.18726 -10.18154 -10.18023 -10.17521 -10.17384 -10.17160 -10.16900 -10.16815 -10.16710 -10.16533 -10.16529 -10.16376 -10.16167 -1.10736 -1.02415 -0.88869 -0.83765 -0.81239 -0.79019 -0.75928 -0.74596 -0.72382 -0.70214 -0.69604 -0.69439 -0.68937 -0.64555 -0.61629 -0.57552 -0.55963 -0.55515 -0.54085 -0.52501 -0.50571 -0.50119 -0.48926 -0.47391 -0.46951 -0.45707 -0.45070 -0.43822 -0.43572 -0.43253 -0.42748 -0.41912 -0.40889 -0.40406 -0.39710 -0.39398 -0.38841 -0.38805 -0.38072 -0.37804 -0.37511 -0.37249 -0.36907 -0.35889 -0.35134 -0.33972 -0.33450 -0.32511 -0.31466 -0.29713 -0.28979 -0.28518 -0.27857 -0.25129 -0.23053 -0.01523 -0.00707 -0.00273 0.00423 0.01081 0.01285 0.01680 0.01838 0.02169 0.02321 0.03105 0.03230 0.03537 0.03753 0.03848 0.04606 0.04634 0.05041 0.05270 0.05629 0.06124 0.06275 0.06500 0.06856 0.07289 0.07553 0.08060 0.08239 0.08469 0.08711 0.09048 0.09475 0.10026 0.10402 0.10635 0.10811 0.10949 0.11231 0.11962 0.12039 0.12280 0.12706 0.12933 0.13317 0.13470 0.13629 0.14404 0.14523 0.14961 0.15423 0.15612 0.15885 0.16263 0.16447 0.16968 0.17306 0.17771 0.17984 0.18198 0.18268 0.18659 0.18752 0.19263 0.19455 0.19543 0.19925 0.20442 0.20654 0.20744 0.21056 0.21745 0.21820 0.21975 0.22102 0.22595 0.22717 0.23109 0.23166 0.23529 0.23628 0.24131 0.24197 0.24333 0.24434 0.25039 0.25112 0.25521 0.25785 0.25943 0.26234 0.26548 0.26738 0.27080 0.27531 0.27679 0.28261 0.28797 0.28960 0.29024 0.29338 0.29716 0.30108 0.30494 0.30731 0.31520 0.31869 0.32466 0.33204 0.33661 0.34071 0.34769 0.35010 0.36081 0.36485 0.36854 0.37081 0.37836 0.38454 0.38787 0.39753 0.40282 0.40760 0.41504 0.41804 0.42593 0.42899 0.43213 0.43713 0.44938 0.45231 0.46092 0.46384 0.46798 0.48115 0.48250 0.48944 0.49169 0.49570 0.49984 0.51729 0.52492 0.52887 0.53513 0.53872 0.54750 0.55648 0.56246 0.57250 0.58210 0.58755 0.59019 0.60039 0.60221 0.61253 0.61469 0.61736 0.61870 0.62631 0.62823 0.63292 0.63802 0.63999 0.65137 0.65802 0.65902 0.66218 0.66542 0.66765 0.67121 0.67333 0.67778 0.68403 0.68901 0.69251 0.69520 0.69957 0.70323 0.70963 0.71169 0.71419 0.71626 0.72110 0.72342 0.72619 0.73309 0.73829 0.73946 0.74806 0.75013 0.75431 0.75866 0.76269 0.76415 0.77280 0.77749 0.78295 0.79064 0.79851 0.80834 0.81573 0.82221 0.83028 0.83545 0.85405 0.86068 0.87542 0.87864 0.90296 0.90441 0.91146 0.91998 0.93420 0.94176 0.95681 0.96522 0.97432 0.98077 0.99227 0.99619 1.01077 1.01553 1.03774 1.04265 1.04760 1.05809 1.08178 1.08771 1.09097 1.10488 1.12111 1.13067 1.14357 1.16575 1.17119 1.18512 1.18955 1.20252 1.22857 1.24549 1.25102 1.26436 1.26930 1.28004 1.28491 1.28776 1.30256 1.32223 1.32337 1.35567 1.36294 1.36786 1.36884 1.39106 1.40402 1.40960 1.41627 1.42831 1.43494 1.44576 1.45336 1.46000 1.46341 1.46658 1.46837 1.47659 1.48501 1.49497 1.49823 1.50857 1.51417 1.52183 1.52955 1.53550 1.54359 1.54879 1.55892 1.56168 1.57437 1.57588 1.57705 1.58294 1.58755 1.59558 1.59988 1.60508 1.60935 1.61611 1.61813 1.62425 1.63204 1.64095 1.65021 1.65430 1.66313 1.67569 1.68576 1.68973 1.69508 1.70176 1.70379 1.71012 1.71701 1.72555 1.73103 1.74033 1.74566 1.75364 1.75804 1.75968 1.77452 1.78198 1.79133 1.79636 1.79973 1.81057 1.82107 1.83345 1.84536 1.85506 1.86495 1.87334 1.89061 1.89162 1.89698 1.90585 1.91573 1.92122 1.94282 1.95098 1.96425 1.97382 1.98248 1.99536 1.99936 2.01036 2.01805 2.03568 2.04384 2.04908 2.06208 2.08428 2.09328 2.09602 2.10499 2.11149 2.12304 2.13264 2.14015 2.14764 2.17142 2.17459 2.18133 2.19133 2.19804 2.21073 2.23023 2.24652 2.27509 2.28305 2.30559 2.31911 2.33817 2.34141 2.35822 2.36608 2.39062 2.40658 2.41755 2.42495 2.43114 2.44278 2.45643 2.45981 2.46602 2.47469 2.47917 2.49156 2.50177 2.51073 2.51277 2.52087 2.52404 2.53523 2.54106 2.54531 2.54799 2.55038 2.55290 2.55904 2.56372 2.57472 2.58846 2.59122 2.60605 2.60895 2.61769 2.62371 2.62709 2.63381 2.64706 2.65495 2.66331 2.66980 2.67778 2.68331 2.69289 2.69762 2.71967 2.72664 2.73824 2.74888 2.75205 2.76509 2.76773 2.78011 2.78321 2.79508 2.81025 2.83662 2.84418 2.84912 2.86119 2.87921 2.88095 2.89365 2.90328 2.91483 2.92487 2.94070 2.95789 2.97397 2.97752 2.99876 3.01050 3.01703 3.04855 3.05414 3.06474 3.06679 3.07275 3.08795 3.09885 3.10358 3.11324 3.12135 3.13312 3.16131 3.19019 3.20657 3.21340 3.24064 3.26643 3.29490 3.32089 3.34165 3.35565 3.37566 3.39094 3.45129 3.50704 3.57931 3.59306 3.62052 3.65482 3.68249 3.70095 3.71204 3.76030 3.79231 3.80223 3.80679 3.80853 3.81735 3.81881 3.82709 3.83359 3.83840 3.84685 3.84776 3.89015 3.91947 3.98575 4.06278 4.13284 4.15864 4.18434 4.21738 4.27358 4.29293 4.30487 4.40140 4.46153 4.56631 4.59410 5.12637 5.14923 5.31239 5.38272 5.66180 5.91472 23.55917 23.69023 23.69791 23.80403 23.84770 23.87393 23.88862 23.89759 23.93347 23.96531 23.97282 23.98610 23.98773 23.99404 24.01511 24.25029 24.26403 25.15090 49.93315 50.03773 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 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.216589 -0.219186 0.214477 0.627187 -0.098018 -0.548300 -0.511709 -0.072172 -0.493452 0.101566 -0.734346 -0.613594 -0.563178 1.062217 1.062861 -0.634107 -0.688647 -0.306499 -1.064826 -0.549249 0.144062 0.163435 0.144627 0.136949 0.168412 0.149233 0.147021 0.128399 0.090203 0.146783 0.136767 0.147188 0.143787 0.133889 0.144608 0.226124 0.161704 0.139172 0.171486 0.148776 0.117975 0.148910 0.158016 0.140437 0.136543 0.137881 -0.00000 -0.0149 -0.8329 1.2792 1.5265 -110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084 8.2536 1.0058 -9.2594 0.1478 0.5170 2.2084 -4.7857 30.2378 3.9591 -18.7929 10.2005 -1.0764 7.5632 -3.1556 7.9403 -8.5816 -9434.1846 -1658.9653 -907.9559 89.1316 -64.3626 -101.5195 58.3861 21.2785 3.2409 -1874.7169 -1808.6236 -468.3062 31.6497 -41.9839 0.0916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Empenthrin_EZ CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.1957999 RMSD=4.345e-09 PG=C01 [X(C18H26O2)] 0 -0.9179831841 -0.3721202763 -0.2797844694 0 0.1584155996 -0.4278770819 1.7165841551 0 2.0941050943 1.5539282373 0.2111148206 0 2.714882741 0.180207203 0.314156652 0 1.3008385201 0.3272291736 -0.2557342677 0 1.7102392418 2.258489138 1.4991943577 0 2.54232862 2.5100190042 -0.8797631595 0 3.8128086916 -0.2906416691 -0.556604418 0 0.1605571987 -0.1973353023 0.5274898806 0 4.8515815185 -1.060121429 -0.2003659661 0 5.0938551012 -1.5930721587 1.1884166923 0 5.8960975263 -1.4654288642 -1.2104122142 0 -2.1567091023 -0.8667901163 0.3311847705 0 -3.1728997029 0.2659665495 0.3259374445 0 -2.5363272242 -2.0851826977 -0.3734906793 0 -2.70836313 1.47132259 1.1032573658 0 -4.3437614172 0.1473879585 -0.3073336216 0 -5.4496457726 1.1592514802 -0.4037484501 0 -2.8383975576 -3.1037813714 -0.9336932388 0 -5.6427314048 1.6564363929 -1.8475554721 0 2.7025579429 -0.2158816652 1.3226864612 0 1.1835015991 0.2286489692 -1.3278603713 0 2.5672726918 2.8273647688 1.8734945929 0 0.8918879619 2.964998252 1.3229868104 0 1.3946309884 1.5594559863 2.2726276008 0 1.7668896925 3.259776136 -1.0642533352 0 3.4522327621 3.0346502935 -0.5713773894 0 2.7504367671 2.0073214122 -1.8251852373 0 3.7579341779 0.0220721664 -1.5962137849 0 6.0647793035 -1.2484893018 1.5634212445 0 4.3324191498 -1.2979590546 1.909466946 0 5.1363153824 -2.6883953487 1.1730201284 0 5.9547530147 -2.5574079684 -1.2923664682 0 5.6880066259 -1.0604567935 -2.2030669355 0 6.890736587 -1.1214226555 -0.9022698129 0 -1.9175986295 -1.1211851313 1.3688718534 0 -1.8319987808 1.9202538731 0.6254234038 0 -3.4773691061 2.2384004661 1.1791758205 0 -2.4034949506 1.187265315 2.1154989026 0 -4.5334378021 -0.780169526 -0.8425169443 0 -5.273911882 2.0119696978 0.2556333204 0 -6.381892001 0.6916061488 -0.0631201268 0 -3.1000844492 -4.0062728321 -1.4301723048 0 -4.7449926965 2.1686456304 -2.2039102588 0 -5.8407729527 0.8223584327 -2.5271940056 0 -6.4839666706 2.3520455039 -1.9138079259 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.918,-.3721,-.2798;.1584,-.4279,1.7166;2.0941,1.5539,.2111;2.7149,.1802,.3142;1.3008,.3272,-.2557;1.7102,2.2585,1.4992;2.5423,2.51,-.8798;3.8128,-.2906,-.5566;.1606,-.1973,.5275;4.8516,-1.0601,-.2004;5.0939,-1.5931,1.1884;5.8961,-1.4654,-1.2104;-2.1567,-.8668,.3312;-3.1729,.266,.3259;-2.5363,-2.0852,-.3735;-2.7084,1.4713,1.1033;-4.3438,.1474,-.3073;-5.4496,1.1593,-.4037;-2.8384,-3.1038,-.9337;-5.6427,1.6564,-1.8476;2.7026,-.2159,1.3227;1.1835,.2286,-1.3279;2.5673,2.8274,1.8735;.8919,2.965,1.323;1.3946,1.5595,2.2726;1.7669,3.2598,-1.0643;3.4522,3.0347,-.5714;2.7504,2.0073,-1.8252;3.7579,.0221,-1.5962;6.0648,-1.2485,1.5634;4.3324,-1.298,1.9095;5.1363,-2.6884,1.173;5.9548,-2.5574,-1.2924;5.688,-1.0605,-2.2031;6.8907,-1.1214,-.9023;-1.9176,-1.1212,1.3689;-1.832,1.9203,.6254;-3.4774,2.2384,1.1792;-2.4035,1.1873,2.1155;-4.5334,-.7802,-.8425;-5.2739,2.012,.2556;-6.3819,.6916,-.0631;-3.1001,-4.0063,-1.4302;-4.745,2.1686,-2.2039;-5.8408,.8224,-2.5272;-6.484,2.352,-1.9138; 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 Empenthrin_EZ CONF242 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 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1134 A 1014 A 1014 1446 1134 75 75 1515.5494337333 46 46 46 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 -0.0434461834 0.000000 2.268751 0.000000 3.608784 3.152917 0.000000 3.722304 2.978606 1.510990 0.000000 2.326551 2.401115 1.533627 1.531637 0.000000 4.122187 3.109980 1.517534 2.594779 2.641429 0.000000 4.543177 4.588605 1.518232 2.623593 2.587524 2.532801 0.000000 4.739584 4.305904 2.635483 1.478298 2.604281 3.891680 3.092289 0.000000 1.358489 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5.216765 4.618228 5.788146 2.667463 3.079064 2.526176 5.659550 1.765711 0.000000 6.408688 8.064053 8.873308 9.710795 8.212934 8.877069 9.086705 10.716780 7.523894 11.961330 12.618784 12.974354 5.841751 4.509030 6.135587 4.912590 3.467240 2.184687 6.634519 1.093590 10.072804 7.977607 9.823163 8.078105 8.956938 8.344001 10.049683 9.241260 10.508386 13.510218 12.038861 13.037082 13.386959 12.644595 13.855356 6.609919 5.317419 4.314985 5.851690 3.842265 2.507261 2.488478 7.218918 1.772519 1.769148 0.000000 C18H26O2 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 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.955,.5664,.1581;.2201,.2664,-1.7593;1.8899,-1.6534,.1027;2.6375,-.3624,-.1368;1.1894,-.3135,.3595;1.508,-2.4879,-1.1059;2.1943,-2.4905,1.3322;3.7291,.1261,.7323;.142,.1963,-.5527;4.8501,.7518,.345;5.2087,1.0736,-1.083;5.8756,1.1985,1.357;-2.1115,1.0777,-.5858;-3.2257,.0448,-.4981;-2.4132,2.4062,-.0671;-2.8347,-1.2877,-1.0852;-4.4109,.344,.0419;-5.6078,-.5498,.1988;-2.6487,3.5119,.3388;-5.917,-.8332,1.6798;2.7116,-.1039,-1.1865;1.0283,-.0641,1.4011;2.3273,-3.1712,-1.3513;.621,-3.0937,-.8913;1.2963,-1.8737,-1.9802;1.3456,-3.1415,1.5631;3.0668,-3.1258,1.1496;2.4,-1.8861,2.2166;3.5943,-.0402,1.798;6.1617,.6022,-1.3508;4.4604,.7504,-1.8058;5.3499,2.1539,-1.2051;6.0293,2.2829,1.3023;5.5823,.9477,2.3787;6.8488,.7345,1.1569;-1.7989,1.1712,-1.6309;-2.0278,-1.7411,-.5011;-3.6656,-1.9909,-1.1094;-2.4552,-1.1669,-2.1048;-4.5417,1.347,.4416;-5.4778,-1.4942,-.3342;-6.4754,-.055,-.2552;-2.8515,4.4909,.699;-5.0885,-1.367,2.153;-6.0718,.0973,2.2339;-6.8204,-1.4409,1.7827; 0.5999447 0.1391299 0.1272832 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= 1014 RedAO= T EigKep= 1.27D-06 NBF= 1014 NBsUse= 1012 1.00D-06 EigRej= 7.40D-07 NBFU= 1012 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= 1091 1091 1091 1091 1091 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.202682325119 -852.252670671937 -0.049988346818 -852.252688157030 -0.000017485093 -852.252847248056 -0.000159091026 -852.252881596621 -0.000034348565 -852.252888048460 -0.000006451839 -852.252888548502 -0.000000500042 -852.252888584857 -0.000000036354 -852.252888586643 -0.000000001786 -852.252888587372 -0.000000000729 -852.252888587420 -0.000000000048 -852.252888587 11 8.480722652590e+02 -5.012049716432e+03 1.796218575035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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. PT21976.200S 2024-10-10T14:08:55.000 -19.16849 -19.11016 -10.30134 -10.25733 -10.20253 -10.18934 -10.18665 -10.18628 -10.18117 -10.17978 -10.17404 -10.17340 -10.17050 -10.16779 -10.16670 -10.16630 -10.16409 -10.16407 -10.16267 -10.16035 -1.10368 -1.02059 -0.88719 -0.83596 -0.81139 -0.78872 -0.75782 -0.74508 -0.72215 -0.70113 -0.69525 -0.69355 -0.68830 -0.64432 -0.61534 -0.57432 -0.55839 -0.55390 -0.54001 -0.52371 -0.50440 -0.50031 -0.48817 -0.47298 -0.46845 -0.45633 -0.44991 -0.43782 -0.43539 -0.43171 -0.42683 -0.41863 -0.40823 -0.40350 -0.39650 -0.39326 -0.38810 -0.38771 -0.38016 -0.37750 -0.37443 -0.37188 -0.36861 -0.35831 -0.35094 -0.33911 -0.33392 -0.32497 -0.31420 -0.29662 -0.28938 -0.28475 -0.27792 -0.25116 -0.23071 -0.01495 -0.00726 -0.00370 0.00324 0.01020 0.01180 0.01602 0.01774 0.02077 0.02260 0.03018 0.03082 0.03432 0.03669 0.03756 0.04461 0.04508 0.04881 0.05165 0.05497 0.05992 0.06121 0.06344 0.06742 0.07100 0.07379 0.07896 0.08134 0.08248 0.08529 0.08869 0.09287 0.09768 0.10217 0.10420 0.10618 0.10774 0.11030 0.11755 0.11868 0.12179 0.12481 0.12588 0.13126 0.13276 0.13413 0.14171 0.14300 0.14732 0.15099 0.15319 0.15586 0.15994 0.16169 0.16684 0.16906 0.17301 0.17589 0.17799 0.17881 0.18254 0.18327 0.18873 0.18968 0.19429 0.19629 0.20009 0.20075 0.20312 0.20491 0.21081 0.21223 0.21382 0.21496 0.21797 0.22018 0.22345 0.22575 0.22805 0.22909 0.23164 0.23381 0.23500 0.23863 0.24132 0.24369 0.24681 0.25056 0.25219 0.25615 0.25787 0.26102 0.26256 0.26692 0.26847 0.26918 0.27647 0.27954 0.28098 0.28221 0.28652 0.28900 0.29167 0.29620 0.29767 0.30362 0.31433 0.31591 0.31797 0.32697 0.33066 0.33175 0.33675 0.33818 0.34267 0.34463 0.34610 0.34906 0.35358 0.35632 0.35851 0.36477 0.36878 0.37085 0.37470 0.37913 0.38055 0.38634 0.39370 0.39494 0.39659 0.39781 0.40501 0.40569 0.41116 0.41355 0.41779 0.42195 0.42382 0.42878 0.42990 0.43620 0.44311 0.44751 0.44824 0.45180 0.45511 0.45547 0.45800 0.46677 0.47008 0.47668 0.47889 0.48031 0.48617 0.49361 0.49918 0.50513 0.50711 0.51260 0.51522 0.51961 0.52723 0.53093 0.53243 0.53492 0.53887 0.54082 0.54848 0.54957 0.55309 0.55710 0.56048 0.56380 0.56893 0.57052 0.57315 0.57819 0.58007 0.58131 0.58505 0.59000 0.59198 0.59542 0.59786 0.60443 0.60715 0.60879 0.61292 0.61797 0.62038 0.62255 0.62567 0.62822 0.63281 0.63567 0.63702 0.63892 0.64801 0.64842 0.65011 0.65416 0.66041 0.66231 0.66503 0.66903 0.66964 0.67569 0.68048 0.68579 0.68908 0.69236 0.69645 0.70205 0.70452 0.71021 0.71227 0.71591 0.71984 0.72695 0.73058 0.73377 0.73944 0.74198 0.74674 0.75125 0.75342 0.75850 0.76599 0.77071 0.77354 0.77958 0.78010 0.78773 0.78945 0.79604 0.80681 0.80838 0.81863 0.82381 0.83452 0.83871 0.84163 0.84479 0.85370 0.85914 0.86337 0.86644 0.87081 0.87782 0.88066 0.88694 0.88872 0.89630 0.90071 0.90182 0.91076 0.91681 0.92714 0.93352 0.93443 0.94313 0.95288 0.96650 0.96917 0.97394 0.98011 0.98411 0.99024 0.99396 0.99751 1.00485 1.01212 1.02104 1.03062 1.03475 1.04894 1.04952 1.05447 1.06012 1.06701 1.07413 1.07623 1.08316 1.08595 1.08803 1.09174 1.09864 1.10147 1.10665 1.11193 1.11548 1.11878 1.11999 1.12531 1.13063 1.13239 1.13736 1.14073 1.14486 1.14764 1.15366 1.15752 1.16038 1.16598 1.16745 1.17417 1.17805 1.18201 1.18707 1.19455 1.19749 1.19963 1.20410 1.21021 1.21423 1.22460 1.22830 1.22998 1.23428 1.24206 1.24512 1.24734 1.25359 1.25710 1.26174 1.26270 1.26707 1.27616 1.27685 1.28480 1.28846 1.29285 1.29606 1.30407 1.30978 1.31363 1.31686 1.32967 1.33306 1.33732 1.34481 1.34565 1.34999 1.35284 1.36004 1.36406 1.37147 1.37362 1.37742 1.38119 1.38806 1.39463 1.39860 1.40232 1.40444 1.40588 1.42107 1.42497 1.42943 1.43592 1.43911 1.44243 1.44352 1.44977 1.45433 1.45685 1.46208 1.46485 1.46646 1.47510 1.48014 1.48656 1.49025 1.50344 1.51328 1.51502 1.52212 1.52550 1.53262 1.54483 1.54702 1.54942 1.55281 1.55951 1.56061 1.56930 1.57469 1.58290 1.58682 1.59164 1.60258 1.60326 1.61059 1.62180 1.62460 1.63371 1.64480 1.65089 1.65274 1.66394 1.67223 1.67817 1.68738 1.68953 1.69500 1.69910 1.71302 1.72015 1.73007 1.73480 1.73873 1.74167 1.74797 1.75461 1.76165 1.76968 1.78403 1.79251 1.80564 1.82215 1.82389 1.82849 1.85061 1.86314 1.86374 1.87428 1.87606 1.89910 1.90003 1.91006 1.91914 1.92330 1.93036 1.93922 1.94018 1.94623 1.95325 1.96637 1.96764 1.97221 1.98370 2.00110 2.00271 2.01302 2.01926 2.02627 2.03484 2.04592 2.04894 2.05796 2.07180 2.08585 2.08710 2.09076 2.10452 2.10870 2.12952 2.13961 2.14429 2.14800 2.15270 2.16220 2.16999 2.18143 2.19307 2.20378 2.21339 2.22050 2.24506 2.25234 2.26000 2.26713 2.27472 2.29206 2.29458 2.30494 2.31903 2.33646 2.34058 2.35241 2.37154 2.37501 2.38214 2.39576 2.40226 2.41877 2.44834 2.45073 2.46462 2.47154 2.48636 2.49760 2.54330 2.55006 2.57290 2.58282 2.59583 2.62049 2.63249 2.64184 2.65055 2.67245 2.68312 2.69724 2.70189 2.71462 2.72946 2.75200 2.76291 2.77417 2.78569 2.79725 2.80370 2.80731 2.81497 2.81832 2.82040 2.82487 2.82820 2.83976 2.84263 2.85652 2.86304 2.87061 2.88079 2.88671 2.89374 2.90437 2.91091 2.91971 2.93182 2.93624 2.94198 2.94615 2.95382 2.95851 2.96828 2.97321 2.98130 2.98140 2.99081 2.99503 3.00101 3.00566 3.01393 3.02171 3.03070 3.03722 3.04003 3.04481 3.05229 3.05699 3.06490 3.06867 3.07205 3.07707 3.08025 3.09386 3.09597 3.10705 3.11559 3.11886 3.13120 3.14260 3.14538 3.14882 3.15657 3.16499 3.16729 3.17971 3.18631 3.18816 3.19503 3.20170 3.20594 3.21496 3.22385 3.22968 3.23824 3.24361 3.24627 3.25275 3.25556 3.26352 3.26797 3.27344 3.27846 3.28921 3.29788 3.30231 3.30453 3.30673 3.31888 3.32154 3.33357 3.33577 3.34139 3.34816 3.35136 3.35837 3.36788 3.37529 3.38274 3.38680 3.39939 3.40829 3.41301 3.42506 3.42999 3.44555 3.45513 3.47848 3.49139 3.50771 3.50909 3.52721 3.53039 3.54454 3.56267 3.57171 3.58073 3.59253 3.60186 3.62122 3.62420 3.63866 3.64123 3.64887 3.65724 3.67147 3.67921 3.68645 3.69139 3.69913 3.70985 3.71584 3.72194 3.73302 3.74997 3.75651 3.76720 3.77560 3.78364 3.78931 3.80851 3.82177 3.83878 3.84096 3.85129 3.85881 3.86500 3.88146 3.89410 3.90536 3.90837 3.92428 3.93727 3.94570 3.94834 3.95803 3.96526 3.98552 3.98699 3.99856 4.01083 4.01833 4.03361 4.04230 4.05223 4.06594 4.07312 4.08430 4.10724 4.13449 4.14832 4.14908 4.15932 4.18800 4.20847 4.23054 4.24382 4.25475 4.27506 4.28219 4.29148 4.29692 4.30495 4.30915 4.32596 4.32611 4.33557 4.34023 4.34323 4.34744 4.35373 4.35464 4.35936 4.36677 4.37085 4.37651 4.38049 4.38863 4.39127 4.39600 4.41379 4.41831 4.42345 4.42869 4.43054 4.43964 4.44116 4.45664 4.46131 4.47281 4.48937 4.49439 4.50012 4.50732 4.51126 4.51895 4.53258 4.54036 4.54864 4.55825 4.56458 4.56716 4.58092 4.58287 4.59078 4.60138 4.61865 4.62636 4.64226 4.64438 4.65085 4.65335 4.66812 4.67820 4.68497 4.68867 4.70059 4.70832 4.72434 4.74772 4.76027 4.77677 4.78209 4.78724 4.79638 4.80936 4.82098 4.85747 4.86010 4.87267 4.88380 4.91167 4.94751 4.97936 5.04176 5.07925 5.10795 5.11614 5.16162 5.17836 5.21596 5.30112 5.31285 5.34580 5.35665 5.41637 5.43486 5.44098 5.47111 5.49200 5.51007 5.53017 5.54729 5.56905 5.60268 5.61476 5.63544 5.68898 5.69845 5.71062 5.72342 5.73948 5.74278 5.75663 5.76800 5.77448 5.78740 5.79059 5.79627 5.79954 5.81316 5.81770 5.83398 5.84059 5.85535 5.86697 5.87433 5.89503 5.90785 5.94923 6.01414 6.03430 6.06859 6.12379 6.14970 6.18156 6.34834 6.37273 6.49047 6.64296 6.96490 7.01450 7.04986 7.07042 7.12349 7.13466 7.15527 7.16000 7.18253 7.18802 7.21162 7.21960 7.22717 7.23088 7.27086 7.28362 7.28463 7.29451 7.29993 7.31312 7.34215 7.35117 7.36049 7.37223 7.39199 7.40961 7.42125 7.42353 7.43646 7.43975 7.44865 7.45388 7.47767 7.49318 7.50499 7.51149 7.52814 7.55553 7.56494 7.57993 7.61195 7.64212 7.66263 7.67701 7.71017 7.71739 7.73592 7.74304 7.76017 7.77057 7.79429 7.80885 7.83366 7.84988 7.86837 7.93138 7.94110 7.95673 7.96995 7.99265 8.02026 8.04739 8.05491 8.05528 8.08343 8.08735 8.10182 8.10542 8.11590 8.12589 8.14214 8.14986 8.16037 8.20194 8.23071 8.27978 8.31124 8.32916 8.36599 8.41861 8.45455 8.45756 8.53195 8.59836 8.60754 8.62539 8.67185 8.72249 8.74140 8.76960 8.89294 9.03866 14.44345 14.45794 14.49336 14.50287 14.63109 14.71142 14.81828 14.96943 15.11522 15.22793 24.01875 24.24287 24.25327 24.33115 24.36416 24.43825 24.44376 24.48665 24.52371 24.53730 24.58889 24.67062 24.71054 24.76224 25.17401 25.73765 25.76007 27.05356 50.26406 50.53119 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 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.486694 -0.706715 0.348706 0.209327 -0.177760 -0.560129 -0.439901 -0.509491 0.398677 0.410723 -0.515995 -0.555387 0.175621 0.417877 0.084940 -0.810057 -0.485241 -0.084399 -0.139909 -0.567396 0.136549 0.120257 0.136564 0.146610 0.174277 0.143048 0.142661 0.145690 0.124792 0.153392 0.153860 0.152997 0.155687 0.126253 0.156439 0.207053 0.195048 0.141896 0.170116 0.162633 0.115829 0.150278 0.231481 0.153172 0.154471 0.142150 -0.00000 -0.0023 -0.8389 1.2834 1.5332 -110.8101 -118.0358 -127.9925 0.2278 0.4548 2.1616 8.1360 0.9104 -9.0464 0.2278 0.4548 2.1616 -5.1022 29.7373 3.3213 -17.8622 9.4635 -1.8539 6.9195 -3.0135 7.7999 -8.3914 -9431.7332 -1662.9606 -907.0701 86.2833 -62.4239 -98.4135 57.5143 20.6055 2.8775 -1875.8484 -1807.7329 -468.2976 30.8346 -41.2104 0.1787 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-10T00:00:00.000 0 Single Point Empenthrin_EZ CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2528886 RMSD=4.902e-09 Dipole=0.0577005,0.3905481,-0.456086 Quadrupole=5.9597384,0.2176805,-6.1774188,-0.7830091,0.4802281,2.4820579 PG=C01 [X(C18H26O2)] 0 -0.9179831841 -0.3721202763 -0.2797844694 0 0.1584155996 -0.4278770819 1.7165841551 0 2.0941050943 1.5539282373 0.2111148206 0 2.714882741 0.180207203 0.314156652 0 1.3008385201 0.3272291736 -0.2557342677 0 1.7102392418 2.258489138 1.4991943577 0 2.54232862 2.5100190042 -0.8797631595 0 3.8128086916 -0.2906416691 -0.556604418 0 0.1605571987 -0.1973353023 0.5274898806 0 4.8515815185 -1.060121429 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