Gaussian 16 GINC-HAMILTON33 APULGAR Optimization Empenthrin_EZ CONF129 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:-1.0645,-1.1785,-.5809;-.3893,-.3157,1.3751;1.8884,.8086,-.4815;2.4023,-.3121,.3711;1.1529,-.5225,-.4409;1.3056,2.0295,.1867;2.605,1.1188,-1.7726;3.6377,-1.065,.0313;-.1521,-.6461,.2438;4.8716,-.6851,.3651;5.164,.5755,1.1207;6.0699,-1.5121,.01;-2.4167,-1.2368,-.107;-3.1143,.0753,-.3853;-3.0525,-2.3592,-.7893;-3.241,.4472,-1.8304;-3.525,.803,.6526;-4.2299,2.1202,.6363;-3.613,-3.2703,-1.3308;-5.6244,2.0231,1.2524;2.2114,-.1875,1.434;1.2463,-1.1205,-1.3414;.8499,1.8101,1.1489;2.0938,2.7673,.3513;.5475,2.4971,-.4447;2.9885,.225,-2.2626;1.9372,1.6263,-2.4709;3.4565,1.7769,-1.5877;3.5131,-1.9961,-.5142;5.6341,.3518,2.0818;5.8705,1.2019,.5703;4.273,1.1695,1.3148;5.7992,-2.4095,-.545;6.776,-.9403,-.5972;6.6122,-1.8238,.9062;-2.4236,-1.4334,.969;-2.2593,.5465,-2.2969;-3.7783,-.3235,-2.386;-3.7697,1.3862,-1.9734;-3.3423,.4037,1.647;-4.3018,2.5244,-.3738;-3.6357,2.8385,1.2092;-4.0984,-4.0878,-1.8069;-6.2561,1.3416,.6832;-5.5803,1.6528,2.2772;-6.1134,2.9969,1.2743; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500921/Gau-188799.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500921/" 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 CONF129 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 1.3402 1.434 1.2022 1.499 1.5213 1.5088 1.5089 1.5048 1.4861 1.087 1.4789 1.0849 1.087 1.092 1.0918 1.089 1.0914 1.0919 1.3335 1.0863 1.4985 1.4986 1.093 1.0928 1.0883 1.0893 1.0928 1.093 1.5119 1.4592 1.0938 1.4976 1.3325 1.199 1.0914 1.0915 1.0871 1.494 1.087 1.5276 1.0904 1.0942 1.0633 1.0897 1.0906 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 117.0502 119.0459 118.5233 120.6272 115.6118 113.3313 122.2575 114.2179 119.7357 113.4436 115.3144 120.8013 114.7433 119.6343 116.9641 114.4644 112.9931 109.5509 111.0181 107.7899 107.8921 107.3899 112.5538 110.6362 110.4484 108.0112 107.2316 107.7728 124.5877 116.977 118.4284 123.6348 110.4298 125.9338 123.1222 121.5538 115.3226 110.8011 110.7477 112.9093 106.3916 107.8811 107.8334 112.1292 111.0739 111.0879 107.9719 107.8235 106.5133 109.8127 106.7126 109.7745 112.3579 109.5242 108.6006 115.6079 118.2141 126.1551 111.0374 110.9486 112.4929 106.8277 107.6133 107.6689 128.2008 117.3954 114.4016 111.7326 111.5934 108.4793 109.6913 109.044 106.1063 110.9947 111.3215 111.1554 107.5696 108.0147 107.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 38 -1 -1 -2 -2 179.646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6999 182.1108 179.4521 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 5.7497 -173.8101 85.1049 -152.8673 -35.3605 -140.8238 6.137 4.0048 150.9656 0.4904 144.1603 -142.0904 1.5794 -29.5289 90.6626 -150.8992 40.5552 160.7466 -80.8151 -176.081 -55.8896 62.5487 35.3815 156.3235 -84.433 -32.5885 88.3535 -152.4029 -177.8774 -56.9354 62.3082 136.9823 -8.5013 -4.6862 -150.1698 85.3547 -95.6177 157.735 -23.2374 -61.275 117.7526 126.7498 -52.7975 -163.3127 17.14 -17.0137 163.4389 -0.77 178.7693 -179.7846 -0.2453 117.8448 -124.3337 -3.2945 -61.7209 56.1006 177.1398 0.9512 121.8593 -119.7765 -179.4756 -58.5675 59.7966 62.1961 -116.1701 -56.4041 125.2297 -177.1871 4.4468 -60.6553 57.9886 178.6709 117.5616 -123.7945 -3.1123 179.9686 -0.5918 1.7934 -178.767 117.0374 -6.1843 -122.7262 -62.4163 174.362 57.8202 -62.1666 57.6266 177.5886 62.1272 -178.0796 -58.1176 177.9282 -62.2786 57.6834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1537.0714606684 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= 1.44D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.88D-07 NBFU= 595 Berny optimization. local minimum Step number 20 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00141 0.00261 0.00400 0.00481 0.00671 0.00723 0.00780 0.00828 0.00891 0.01015 0.01360 0.01417 0.01727 0.01792 0.02062 0.02192 0.02362 0.02560 0.02866 0.02964 0.03058 0.03377 0.03420 0.04212 0.04550 0.04848 0.05243 0.05537 0.05541 0.05571 0.05602 0.05651 0.05849 0.05914 0.06674 0.06982 0.07045 0.07063 0.07082 0.07331 0.07386 0.07427 0.08110 0.08748 0.09316 0.09932 0.10406 0.12093 0.12606 0.12811 0.14905 0.15837 0.15945 0.15990 0.15995 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16005 0.16011 0.16018 0.16039 0.16059 0.16231 0.16383 0.18130 0.18932 0.19045 0.21900 0.21965 0.22811 0.23590 0.24062 0.24323 0.24864 0.25003 0.25066 0.25305 0.27509 0.28679 0.29627 0.29830 0.30854 0.31659 0.31772 0.32432 0.32546 0.32651 0.32887 0.33082 0.33997 0.34339 0.34415 0.34473 0.34481 0.34492 0.34525 0.34590 0.34620 0.34632 0.34669 0.34712 0.34754 0.34787 0.34806 0.34836 0.34873 0.34907 0.34985 0.35073 0.35149 0.35156 0.35176 0.35261 0.35381 0.35477 0.36361 0.38178 0.39491 0.44276 0.54968 0.58650 0.60680 1.05572 1.11764 -1.70720071e-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 2.56912 2.76906 2.28764 2.85246 2.90832 2.86582 2.86681 2.86939 2.82156 2.05600 2.79679 2.04772 2.05850 2.06951 2.06915 2.06165 2.06790 2.06860 2.52892 2.05619 2.84747 2.84706 2.07175 2.07164 2.05974 2.06346 2.07214 2.07189 2.87243 2.75972 2.06256 2.84400 2.52760 2.27020 2.06783 2.06828 2.05807 2.83687 2.05753 2.90787 2.06384 2.07387 2.00829 2.06608 2.06746 2.06638 2.03332 2.07177 2.07951 2.09433 2.01474 1.98338 2.15664 1.98131 2.08819 1.95993 2.01539 2.10958 2.00810 2.08500 2.04902 1.99252 1.95772 1.91114 1.93182 1.89368 1.88829 1.87910 1.95739 1.92549 1.92251 1.89444 1.87837 1.88348 2.18391 2.03004 2.06899 2.15836 1.92359 2.20121 2.15021 2.12373 2.00924 1.92712 1.92900 1.96582 1.85929 1.88839 1.89049 1.95552 1.93264 1.93387 1.88980 1.88852 1.86015 1.90679 1.86724 1.88270 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0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00011 -0.00012 0.00025 0.00024 0.00026 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00011 0.00010 0.00012 0.00010 0.00009 0.00007 -0.00001 -0.00001 0.00000 -0.00000 0.00013 0.00012 0.00012 0.00013 0.00013 0.00012 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00024 -0.00027 -0.00027 -0.00029 -0.00024 -0.00026 -0.00039 -0.00039 -0.00039 -0.00036 -0.00036 -0.00036 0.00006 0.00003 0.00002 0.00000 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 2.76901 2.28764 2.85247 2.90833 2.86583 2.86681 2.86941 2.82157 2.05599 2.79678 2.04772 2.05850 2.06951 2.06915 2.06165 2.06790 2.06860 2.52892 2.05619 2.84748 2.84706 2.07175 2.07164 2.05974 2.06346 2.07213 2.07189 2.87246 2.75973 2.06256 2.84400 2.52760 2.27020 2.06783 2.06828 2.05807 2.83687 2.05753 2.90787 2.06384 2.07387 2.00829 2.06607 2.06746 2.06638 2.03333 2.07176 2.07953 2.09431 2.01474 1.98338 2.15664 1.98131 2.08817 1.95992 2.01541 2.10959 2.00811 2.08500 2.04902 1.99252 1.95772 1.91113 1.93181 1.89369 1.88830 1.87910 1.95739 1.92549 1.92250 1.89444 1.87838 1.88348 2.18391 2.03003 2.06899 2.15835 1.92359 2.20123 2.15021 2.12373 2.00924 1.92712 1.92899 1.96582 1.85929 1.88840 1.89049 1.95552 1.93264 1.93386 1.88980 1.88852 1.86015 1.90681 1.86726 1.88270 1.98091 1.91377 1.90950 2.01296 2.06184 2.20795 1.92138 1.92934 1.96392 1.86508 1.89043 1.89050 2.23780 2.04835 1.99700 1.95317 1.94472 1.89286 1.91258 1.89934 1.85808 1.93360 1.93825 1.93751 1.88013 1.88916 1.88307 3.13125 3.14960 3.17588 3.13611 0.06961 -3.06528 1.59717 -2.53491 -0.48214 -2.47726 0.11287 0.07052 2.66065 0.00553 2.51353 -2.47156 0.03643 -0.56084 1.54256 -2.67169 0.65523 2.75863 -1.45563 -3.13978 -1.03638 1.03255 0.56079 2.67484 -1.53081 -0.62699 1.48706 -2.71859 3.13701 -1.03212 1.04541 2.35979 -0.17652 -0.08704 -2.62335 1.28594 -1.88010 2.56276 -0.60329 -1.29452 1.82262 2.24953 -0.88516 -2.81851 0.32999 -0.26368 2.88481 -0.01673 3.12006 -3.13337 0.00342 2.09895 -2.13152 -0.01428 -1.03813 1.01459 3.13183 0.00653 2.11838 -2.10454 -3.13950 -1.02765 1.03262 1.11137 -2.00076 -0.97068 2.20037 -3.11188 0.05918 -0.95217 1.10435 -3.06264 2.15710 -2.06957 0.04663 -3.13925 -0.00745 0.03547 -3.11591 2.05702 -0.09122 -2.13081 -1.07502 3.05992 1.02033 -1.09161 0.99706 3.09203 1.07472 -3.11979 -1.02482 3.10001 -1.09450 1.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001777 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.352595e-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 1.3595 1.4653 1.2106 1.5095 1.539 1.5165 1.5171 1.5184 1.4931 1.088 1.48 1.0836 1.0893 1.0951 1.0949 1.091 1.0943 1.0947 1.3382 1.0881 1.5068 1.5066 1.0963 1.0963 1.09 1.0919 1.0965 1.0964 1.52 1.4604 1.0915 1.505 1.3375 1.2013 1.0942 1.0945 1.0891 1.5012 1.0888 1.5388 1.0921 1.0974 1.0627 1.0933 1.0941 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 116.5007 118.7035 119.1473 119.9965 115.436 113.6391 123.5664 113.5205 119.6444 112.2959 115.4733 120.8698 115.0559 119.4619 117.4003 114.1632 112.1692 109.5001 110.6849 108.4999 108.1913 107.6644 112.1502 110.3223 110.152 108.5433 107.6229 107.9155 125.1288 116.3125 118.5444 123.665 110.2135 126.1203 123.1979 121.6806 115.121 110.416 110.5235 112.633 106.5294 108.197 108.3172 112.0431 110.732 110.8025 108.2774 108.204 106.5787 109.2509 106.985 107.8707 113.4995 109.6519 109.4062 115.3347 118.1349 126.5057 110.0874 110.5434 112.5243 106.8609 108.3132 108.3176 128.2166 117.3615 114.4198 111.9086 111.4248 108.4528 109.5827 108.8242 106.46 110.7875 111.0536 111.0111 107.7233 108.2406 107.892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 -1 -1 -2 179.407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4593 181.9643 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 3.9947 -175.6205 91.4965 -145.2535 -27.6394 -141.9335 6.4677 4.0416 152.4428 0.3173 144.0138 -141.6108 2.0858 -32.1315 88.3842 -153.0745 37.5447 158.0604 -83.3983 -179.8919 -59.3763 59.165 32.1327 153.2583 -87.7073 -35.9218 85.2039 -155.7617 179.738 -59.1363 59.8981 135.2072 -10.1144 -4.9862 -150.3078 73.6782 -107.7222 146.835 -34.5654 -74.1696 104.43 128.8822 -50.7213 -161.4956 18.901 -15.1132 165.2834 -0.9583 178.767 -179.5293 0.196 120.2536 -122.1339 -0.8246 -59.4882 58.1243 179.4336 0.3701 121.3699 -120.5852 -179.8839 -58.8841 59.1608 63.6908 -114.6194 -55.6008 126.089 -178.2839 3.4059 -54.533 63.2973 -175.4537 123.6131 -118.5566 2.6924 -179.8692 -0.4288 2.0309 -178.5287 117.8557 -5.2294 -122.0893 -61.5984 175.3165 58.4565 -62.5446 57.1275 177.1603 61.5772 -178.7506 -58.7179 177.6179 -62.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448915228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.280516 2.150568 1.096325 2.808618 8.673073 9.322568 9.659648 9.919677 9.544381 10.427249 10.578974 11.714077 3.742628 5.746549 5.167767 4.432013 5.935257 4.779301 5.736139 4.167752 4.112396 0.000000 7.355929 6.587363 3.983078 3.796130 5.028792 4.604487 3.660865 3.227376 6.294920 2.151874 1.096265 2.800077 8.668768 9.165905 9.641914 9.506921 9.508148 10.297962 10.553976 11.702373 4.194818 5.336520 5.197890 4.054130 5.422865 3.700705 4.625463 2.917095 4.124390 1.757158 0.000000 6.161803 5.038091 2.847477 2.588005 3.925469 3.194877 3.193757 2.661478 4.955593 2.173154 1.089969 3.492997 7.345611 7.818342 8.441990 8.352087 8.019770 8.817356 9.440626 10.160659 2.684856 4.544372 3.575729 2.702389 4.174065 3.572443 4.171570 2.706760 3.743632 1.770959 1.772254 0.000000 6.969949 6.825232 5.118640 4.115238 5.040964 6.420868 5.015452 2.622307 6.262869 2.167256 3.490122 1.091935 8.314254 9.321720 8.777341 9.661420 10.015864 11.195950 9.349415 12.491426 4.680902 4.833799 6.769313 6.494874 7.248770 4.286964 6.001961 5.079337 2.338662 3.807914 3.801534 4.325601 0.000000 7.779942 7.500884 5.178363 4.542032 5.598621 6.323539 4.735563 3.211240 6.965382 2.154494 2.808991 1.096527 9.183191 9.979881 9.821099 10.227952 10.592480 11.612826 10.503972 12.996551 5.151802 5.486801 6.858934 6.128902 7.117449 4.130291 5.711324 4.434762 3.442976 3.165891 2.620086 3.808098 1.773614 0.000000 7.914091 7.277596 5.557630 4.529464 5.808904 6.576483 5.582910 3.207654 6.966510 2.155279 2.812081 1.096399 9.202011 10.139555 9.852384 10.627788 10.641308 11.744356 10.542203 13.024176 4.803289 5.897701 6.850579 6.397731 7.529223 5.127245 6.653564 5.349758 3.434375 2.632941 3.154695 3.815254 1.772688 1.757991 0.000000 2.078468 2.290062 5.043058 4.955657 3.921078 5.093080 6.252307 6.109050 2.472489 7.363524 7.911401 8.546832 1.091459 2.148871 2.093615 3.479684 2.523217 4.017874 3.190304 4.749676 4.754348 4.332195 4.491892 6.130234 5.117728 6.529303 6.296207 7.143145 6.060713 8.494370 8.703456 7.255296 8.381147 9.296889 9.116396 0.000000 2.666769 4.368565 4.829017 5.632943 4.160227 5.004547 5.196977 6.680432 3.619665 7.830649 8.313796 8.972994 2.777091 2.143255 3.288798 1.094247 3.255612 3.945892 4.074560 5.192509 6.066475 4.015937 5.147945 6.016176 4.387688 5.466286 4.607717 6.183640 6.671860 9.234153 8.695014 7.670788 8.837446 9.338404 9.856697 3.779349 0.000000 3.471532 5.220139 6.386507 6.987223 5.502087 6.518422 6.886811 8.021979 4.655193 9.254728 9.830552 10.354230 2.849797 2.149165 2.752369 1.094488 3.235379 3.880298 3.202657 4.680963 7.296443 5.344452 6.465993 7.565690 5.944137 7.090128 6.352710 7.894065 7.885287 10.697140 10.295594 9.193142 10.115800 10.804050 11.202082 3.817502 1.757848 0.000000 3.969599 5.188273 6.058462 6.953948 5.572414 5.832207 6.520168 8.156369 4.786713 9.272613 9.584916 10.511337 3.503320 2.169522 4.048010 1.089085 2.719209 2.776335 4.781331 3.858610 7.213307 5.631709 5.833129 6.782617 5.046740 6.968678 5.844260 7.397278 8.251055 10.460832 9.974289 8.817017 10.452892 10.886270 11.349202 4.306123 1.769856 1.770101 0.000000 3.564752 3.106632 5.672651 5.978191 5.055022 5.128162 6.880984 7.364311 3.665281 8.480222 8.680650 9.833903 2.581891 2.076817 3.721075 3.493994 1.088797 2.188737 4.773550 2.837733 5.645098 5.674490 4.423742 6.055548 4.884707 7.450313 6.739606 7.627648 7.579297 9.244403 9.406836 7.821214 9.864111 10.506487 10.377582 2.172768 4.114194 4.114304 3.794050 0.000000 4.947907 5.328004 6.631023 7.523267 6.369919 5.950982 7.334860 8.906365 5.381699 9.946687 10.018269 11.320750 4.231362 2.729442 5.092188 2.767384 2.155031 1.092140 5.958248 2.164982 7.518489 6.747023 5.711577 6.783370 5.157966 8.001956 6.740956 8.051190 9.179054 10.776821 10.472415 9.106651 11.403695 11.754148 12.042686 4.596921 3.528483 3.479701 2.053704 3.090205 0.000000 5.101232 4.696806 6.218638 7.019910 6.144253 5.248354 7.144843 8.490695 5.106290 9.434229 9.324104 10.884687 4.470292 3.242152 5.635842 3.903495 2.121543 1.097445 6.664685 2.159169 6.796417 6.778694 4.790630 5.962311 4.602009 7.942536 6.728253 7.718586 8.912945 9.958237 9.849726 8.334653 11.088209 11.375160 11.485980 4.464020 4.491967 4.764100 3.493937 2.504153 1.753958 0.000000 4.405247 6.122843 7.927474 7.782371 6.503215 8.505573 8.628263 8.408205 5.614320 9.740131 10.733394 10.507205 3.723978 4.536131 2.264054 4.639367 5.546275 6.729823 1.062739 7.091176 7.986111 6.160239 8.240491 9.589047 8.385511 8.456695 8.509481 9.701219 7.850525 11.430764 11.401165 10.355964 9.942613 11.175220 11.217846 4.207412 4.914993 3.883452 5.572822 5.755443 6.815235 7.620923 0.000000 5.959826 6.238013 8.384870 8.947883 7.812381 7.779152 9.319010 10.314886 6.521638 11.458354 11.654323 12.797707 4.725334 3.583174 5.180457 4.075254 2.802991 2.181134 5.776048 1.093320 8.760073 8.203054 7.272060 8.666749 7.198139 9.891729 8.876270 10.100406 10.458025 12.302305 12.267339 10.765915 12.776242 13.384030 13.433047 4.775596 5.123420 4.254165 3.753500 3.221413 2.521806 3.073758 6.451694 0.000000 6.072726 5.688665 8.049685 8.512251 7.614299 7.244112 9.160035 9.941025 6.279300 10.999662 11.047602 12.396441 4.924557 3.977497 5.701122 4.914992 2.765580 2.185031 6.488935 1.094054 8.130146 8.215129 6.559268 8.029440 6.802521 9.832723 8.859263 9.827498 10.207588 11.575044 11.726247 10.106190 12.477811 13.036739 12.917977 4.627448 5.824957 5.353405 4.701313 2.643941 3.079302 2.524746 7.285249 1.766513 0.000000 6.846200 6.743555 8.604307 9.327266 8.337017 7.721230 9.504162 10.774620 7.150590 11.796279 11.767277 13.217595 5.819284 4.531831 6.569593 4.983717 3.467970 2.184067 7.319656 1.093483 9.082058 8.859116 7.228591 8.451569 7.057678 10.232122 9.016205 10.139693 11.084947 12.385100 12.318805 10.791955 13.337555 13.745326 13.822058 5.804991 5.896876 5.438829 4.398249 3.826878 2.507129 2.489384 8.080597 1.771856 1.768542 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:-.9757,1.2181,.1699;-.3347,-.155,-1.5159;1.8972,-.9196,.5816;2.4665,-.0285,-.4955;1.2098,.4126,.2335;1.2551,-2.2325,.1768;2.5771,-.9673,1.937;3.7265,.7567,-.3368;-.0814,.4347,-.4895;4.9615,.2415,-.3477;5.2398,-1.2311,-.5047;6.1833,1.1118,-.2075;-2.3355,1.2588,-.3746;-3.1756,.183,.2943;-2.8415,2.6115,-.1578;-3.3791,.3531,1.7757;-3.6275,-.8246,-.4605;-4.4696,-1.9942,-.0406;-3.2961,3.711,.0083;-5.8287,-2.0116,-.762;2.2572,-.3786,-1.5042;1.3136,1.1914,.9799;.7761,-2.172,-.7996;2.0184,-3.0171,.1415;.5003,-2.5361,.9096;3.0341,-.0128,2.2017;1.8556,-1.2354,2.7148;3.3678,-1.7244,1.9357;3.6133,1.8333,-.2265;5.8528,-1.4117,-1.3955;5.8136,-1.6071,.3503;4.3288,-1.823,-.5928;5.9243,2.1666,-.0951;6.7778,.809,.6626;6.8359,1.0108,-1.0828;-2.2731,1.0623,-1.4464;-2.4123,.4458,2.2797;-3.9351,1.2726,1.9839;-3.9187,-.4814,2.2212;-3.3712,-.8111,-1.5186;-4.6285,-2.004,1.0399;-3.9279,-2.9173,-.2836;-3.6902,4.6876,.1511;-6.4141,-1.1237,-.5082;-5.6971,-2.0245,-1.848;-6.4092,-2.8954,-.4834; 0.6185608 0.1427689 0.1276251 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= 601 600 601 601 601 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= 1.83D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.83D-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= 604 604 604 604 604 MxSgAt= 46 MxSgA2= 46. 1 1.90013764e-01 -2.28658504e-01 6.27258169e-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 0.003732669 -0.004596752 -0.012383559 -0.002429699 0.004621638 0.014087622 0.000891285 0.006749052 -0.001714532 0.004795728 -0.002817611 0.006133774 -0.004682264 -0.006410941 -0.003615694 -0.001421481 0.003084832 0.002351531 0.001769654 0.000634557 -0.003959238 -0.001555625 -0.002736192 -0.000418903 0.010928097 0.000986918 -0.002960858 0.001326319 -0.000437962 0.000097970 -0.000431565 0.003359332 0.001511039 0.002082683 -0.002288852 -0.001001294 -0.012159361 -0.004792841 0.003225712 -0.000819186 0.001536511 -0.000317809 0.000338967 -0.000354444 0.001666825 -0.001295695 0.002346388 -0.003684313 0.000185850 0.000465436 0.002822693 0.001481316 0.001815987 -0.001654510 -0.002163384 -0.004049550 -0.002233178 -0.003429954 0.000682940 0.001537530 -0.001198884 0.000274399 -0.000149240 -0.001269414 -0.000066303 0.000694364 -0.001161954 -0.002012025 0.001193183 0.001800185 0.001247914 -0.000010887 -0.001506604 0.000735692 -0.001575997 0.000497386 -0.001429288 -0.000231190 -0.001609778 0.001140551 -0.001063321 0.001502611 0.001334997 0.000778933 -0.000486214 -0.000829549 -0.000769825 0.001223840 -0.000838823 0.001944296 0.001628119 0.000999151 -0.001383507 -0.001386063 0.000595493 0.000088896 -0.000776221 -0.001559192 -0.000978845 0.001513502 0.001649050 -0.001181325 0.001165793 -0.000283434 0.002196900 0.002244769 0.000843579 -0.000593500 0.002395522 -0.000722316 -0.000277475 -0.000546869 -0.001814504 -0.000519571 -0.000742371 0.001452568 0.000264542 0.000404114 -0.000322932 0.001087448 -0.000103801 0.000221747 -0.001297193 0.001166580 0.001340203 0.001376384 0.000087554 0.000499484 0.000106920 -0.001249361 -0.001633118 -0.001436583 0.000388954 -0.000996729 0.002219815 -0.001125752 0.002374940 0.000025966 0.014087622 0.002932245 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.196529038464 -852.196529579412 -0.000000540947 -852.196529581098 -0.000000001686 -852.196529586907 -0.000000005808 -852.196529587226 -0.000000000320 -852.196529587520 -0.000000000294 -852.196529587449 0.000000000072 -852.196529587512 -0.000000000063 -852.196529587505 0.000000000007 -852.196529588 9 8.483105046018e+02 -5.032788607273e+03 1.806470174648e+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) PT123240.400S Wed Oct 9 22:01:29 2024 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 0.177388 -0.220217 0.479173 0.107310 0.082482 -0.529404 -0.518675 -0.456092 -0.810276 0.484477 -0.770569 -0.575048 -0.311929 0.887801 0.547873 -0.674136 -0.342982 -0.285475 -0.493378 -0.559634 0.177977 0.156315 0.166459 0.143120 0.142741 0.141909 0.148494 0.137278 0.107233 0.152086 0.143709 0.145358 0.136451 0.140777 0.143479 0.180196 0.156715 0.164243 0.128213 0.124504 0.120976 0.152730 0.152414 0.142017 0.137177 0.138741 -0.00000 -19.16723 -19.10939 -10.30173 -10.25835 -10.20124 -10.18796 -10.18587 -10.18497 -10.18177 -10.18097 -10.17532 -10.17400 -10.17337 -10.16707 -10.16696 -10.16525 -10.16516 -10.16515 -10.16396 -10.16014 -1.10580 -1.02207 -0.88715 -0.83751 -0.81297 -0.79165 -0.75573 -0.74476 -0.72263 -0.70010 -0.69756 -0.69364 -0.68917 -0.64471 -0.61885 -0.57287 -0.55376 -0.54616 -0.53665 -0.52923 -0.50096 -0.49859 -0.49295 -0.47002 -0.46699 -0.45840 -0.45230 -0.44210 -0.44019 -0.43249 -0.42679 -0.41616 -0.41098 -0.40399 -0.39889 -0.39198 -0.38933 -0.38439 -0.38042 -0.37805 -0.37592 -0.37175 -0.36480 -0.35609 -0.35315 -0.34248 -0.33996 -0.31169 -0.30087 -0.29573 -0.29036 -0.28408 -0.27468 -0.25254 -0.23981 -0.01382 -0.00709 -0.00463 0.00267 0.00585 0.01470 0.01575 0.01697 0.02139 0.02595 0.02882 0.03219 0.03454 0.03750 0.04085 0.04319 0.04550 0.05030 0.05471 0.05633 0.06264 0.06332 0.06592 0.06854 0.07410 0.07747 0.08195 0.08264 0.08374 0.08716 0.09145 0.09802 0.10019 0.10109 0.10735 0.11008 0.11115 0.11258 0.11746 0.12237 0.12454 0.12638 0.13126 0.13529 0.14156 0.14291 0.14648 0.14949 0.15108 0.15428 0.15716 0.16074 0.16410 0.16668 0.16871 0.16937 0.17622 0.17811 0.18077 0.18134 0.18481 0.18582 0.18830 0.18966 0.19473 0.19815 0.20132 0.20245 0.20593 0.20952 0.21280 0.21597 0.21832 0.22119 0.22271 0.22599 0.22801 0.23229 0.23427 0.23598 0.23806 0.23997 0.24290 0.24957 0.25348 0.25683 0.25873 0.26190 0.26405 0.26665 0.26812 0.27350 0.27568 0.27769 0.28004 0.28243 0.28658 0.28762 0.28973 0.29679 0.30484 0.30942 0.31154 0.31673 0.31878 0.32517 0.32827 0.33038 0.33341 0.34267 0.35018 0.35447 0.35498 0.35949 0.36777 0.37626 0.37865 0.38602 0.39018 0.39965 0.40341 0.40823 0.41645 0.41853 0.42578 0.43372 0.43507 0.43661 0.44583 0.45044 0.46239 0.46627 0.46821 0.48321 0.49703 0.50014 0.51123 0.51571 0.51959 0.52596 0.52644 0.53064 0.53524 0.54376 0.54872 0.55936 0.57031 0.57532 0.57743 0.58765 0.59076 0.59517 0.60315 0.60832 0.61284 0.61814 0.62523 0.62915 0.63223 0.63434 0.64321 0.64414 0.65130 0.65773 0.66036 0.66911 0.67067 0.67257 0.67612 0.67722 0.68260 0.68570 0.68785 0.68951 0.69176 0.69627 0.69895 0.70408 0.70893 0.71006 0.71669 0.72166 0.72437 0.73023 0.73411 0.73710 0.74630 0.74990 0.75381 0.75832 0.76195 0.76201 0.77185 0.77500 0.78187 0.78607 0.79157 0.79951 0.80534 0.81277 0.81770 0.82300 0.84421 0.85069 0.86037 0.86471 0.88160 0.88567 0.90388 0.91363 0.92471 0.93934 0.94198 0.95283 0.95821 0.97730 0.98986 1.00219 1.00699 1.01788 1.01948 1.03037 1.04291 1.05697 1.06586 1.08066 1.08915 1.09733 1.12076 1.13944 1.14694 1.14959 1.16280 1.18049 1.18779 1.20607 1.22262 1.22847 1.24494 1.24938 1.26427 1.26551 1.28518 1.29318 1.30176 1.31776 1.32979 1.33643 1.34342 1.36032 1.36593 1.37364 1.38770 1.40224 1.40316 1.41494 1.42181 1.43284 1.43557 1.44556 1.45793 1.46300 1.47219 1.47240 1.48178 1.48935 1.49228 1.49790 1.50696 1.50940 1.51999 1.52572 1.53718 1.54288 1.54819 1.55212 1.56321 1.56724 1.57393 1.58082 1.59007 1.59226 1.60158 1.60438 1.60896 1.61529 1.62084 1.62727 1.62962 1.63793 1.64810 1.66014 1.67462 1.67847 1.67945 1.68510 1.69063 1.69300 1.70128 1.71448 1.71946 1.72307 1.72867 1.74093 1.74191 1.74488 1.75789 1.76294 1.76564 1.77816 1.78708 1.79351 1.80205 1.80845 1.81965 1.82592 1.83415 1.84016 1.84724 1.85650 1.86371 1.87015 1.89095 1.89872 1.90842 1.91201 1.93238 1.94208 1.95805 1.96187 1.96955 1.98451 1.98925 2.01783 2.02502 2.03854 2.05325 2.05753 2.06169 2.06646 2.07743 2.08194 2.09331 2.10759 2.11579 2.12394 2.13172 2.13823 2.15026 2.16222 2.17099 2.17447 2.18147 2.19989 2.21961 2.23110 2.24580 2.25957 2.27273 2.30782 2.32489 2.34424 2.34842 2.35898 2.36747 2.39476 2.41473 2.42293 2.42841 2.43931 2.45147 2.45971 2.46377 2.47385 2.47681 2.48866 2.49247 2.49370 2.50990 2.51803 2.52383 2.52776 2.53322 2.54371 2.54615 2.54938 2.55598 2.56484 2.57219 2.57830 2.58499 2.59068 2.61251 2.61474 2.62322 2.62941 2.63156 2.64012 2.64388 2.65342 2.65662 2.66602 2.67488 2.68338 2.68747 2.69423 2.70541 2.71425 2.72345 2.73798 2.74620 2.75837 2.76579 2.77377 2.78195 2.80521 2.81258 2.81586 2.82291 2.84309 2.85632 2.87184 2.88234 2.88832 2.90227 2.91031 2.91346 2.92340 2.94949 2.96132 2.96719 2.98104 2.98912 3.00016 3.01569 3.03615 3.03797 3.05546 3.06214 3.06565 3.08442 3.09462 3.11089 3.13779 3.15153 3.15849 3.17986 3.18572 3.21100 3.22849 3.24789 3.27607 3.28680 3.31292 3.33512 3.37521 3.38987 3.40782 3.44471 3.49115 3.59483 3.60571 3.64448 3.66212 3.68774 3.69942 3.71162 3.75739 3.79283 3.80209 3.80655 3.81314 3.81645 3.81842 3.82882 3.83591 3.84455 3.84902 3.86116 3.88594 3.88829 4.03539 4.08099 4.10808 4.14508 4.19370 4.21897 4.27266 4.28513 4.31310 4.34749 4.45391 4.56673 4.59602 5.13482 5.13898 5.30915 5.39525 5.66824 5.90969 23.56418 23.69393 23.71471 23.81020 23.84256 23.87431 23.88540 23.90358 23.93403 23.96995 23.97716 23.98074 23.98831 23.99480 24.00453 24.26505 24.27115 25.14539 49.93714 50.03459 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 0.168166 -0.224045 0.586314 -0.017239 0.014697 -0.514235 -0.550334 -0.477287 -0.826940 0.551042 -0.757824 -0.549298 -0.305519 0.899681 0.521592 -0.652660 -0.358140 -0.275771 -0.502214 -0.553468 0.180550 0.160228 0.166263 0.141349 0.142589 0.144674 0.148858 0.138988 0.111918 0.150367 0.147505 0.149937 0.138309 0.142429 0.143806 0.186214 0.162522 0.166375 0.128773 0.125505 0.121883 0.152135 0.152705 0.142483 0.137648 0.139469 -0.00000 2.19584867e-01 -2.48477183e-01 6.44752434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5581 -0.6316 1.6388 1.8428 -110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224 8.3734 0.1705 -8.5439 -0.9727 -0.9279 -0.0224 30.5970 31.4325 1.4160 -26.4802 -4.4703 3.2322 -2.8187 -4.5746 2.5852 -1.4006 -9490.1113 -1705.3236 -746.6005 -15.4925 -63.8913 -141.5114 26.6666 -1.3375 4.0593 -1801.0382 -1745.0309 -459.9230 19.4967 -14.3766 9.9149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.1965296 2.389E-9 3.517E-6 6.2249935,-0.4795924,-5.7454011,-0.0231247,1.1957399,1.7705014 C01[X(C18H26O2)] 0.2582608 0.4134458 -0.5366824 -0.000013623 -0.000005705 -0.000006079 -0.000000384 -0.000003274 -0.000017063 0.000004137 -0.000001639 0.000003427 0.000004187 0.000000821 0.000001183 -0.000008273 0.000002843 -0.000002486 -0.000002037 -0.000003471 -0.000003211 -0.000002906 -0.000001558 0.000002366 -0.000001630 -0.000000752 -0.000001482 0.000010894 0.000008899 0.000025001 0.000001104 0.000000723 -0.000000848 0.000000434 -0.000001247 0.000000635 -0.000000508 0.000001831 0.000000328 0.000007290 -0.000000558 -0.000003676 -0.000000352 0.000001156 0.000000434 -0.000001594 -0.000001545 -0.000002291 0.000002226 -0.000000419 0.000000679 -0.000000733 0.000000096 -0.000001431 0.000000928 -0.000000811 0.000001325 0.000000469 0.000001275 -0.000000157 -0.000000223 -0.000000614 0.000000273 -0.000001434 -0.000001052 -0.000000709 0.000001921 0.000001475 -0.000000066 -0.000000422 -0.000000541 0.000000568 -0.000000398 -0.000000186 0.000000520 0.000000009 0.000000694 0.000001793 -0.000000032 0.000001959 -0.000000363 0.000001090 0.000000957 0.000000086 0.000000082 -0.000000220 -0.000000270 0.000000769 0.000000408 0.000000176 -0.000000263 0.000000242 -0.000000456 -0.000000865 -0.000000004 0.000000814 0.000000995 -0.000000135 0.000000824 0.000000628 0.000000588 -0.000000480 -0.000000009 -0.000000253 0.000000701 -0.000000244 -0.000000649 -0.000000770 0.000001336 0.000000954 0.000000678 -0.000000977 0.000001713 0.000000501 0.000000698 0.000000650 -0.000000319 -0.000000604 -0.000000548 -0.000000240 -0.000000487 -0.000000282 0.000000019 -0.000000233 -0.000000337 0.000000879 -0.000000801 -0.000000469 -0.000000603 0.000000489 0.000000475 -0.000001091 0.000000222 0.000000182 0.000000494 -0.000000517 -0.000000439 -0.000000420 -0.000000361 -0.000001233 0.000000809 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:-1.0601,-1.0956,-.6051;-.3959,-.338,1.4255;1.955,.8574,-.3094;2.4272,-.3529,.4591;1.1727,-.4655,-.3888;1.3826,2.0317,.4609;2.6857,1.2593,-1.5767;3.6401,-1.1424,.0919;-.1429,-.6107,.2735;4.904,-.7431,.277;5.2686,.5916,.8736;6.0727,-1.6165,-.0987;-2.4388,-1.2003,-.1198;-3.1843,.0831,-.4478;-3.0208,-2.3869,-.7411;-3.3439,.3782,-1.9149;-3.5991,.8487,.5675;-4.3499,2.1472,.5052;-3.5374,-3.3513,-1.2372;-5.7307,2.0448,1.1766;2.2036,-.3061,1.5229;1.2544,-.9911,-1.3329;.8653,1.7164,1.3663;2.192,2.7135,.7427;.6757,2.5931,-.1587;3.091,.3975,-2.1087;2.0115,1.7981,-2.2495;3.522,1.9232,-1.3354;3.4633,-2.1259,-.3386;5.8588,.4538,1.7872;5.8959,1.1641,.1804;4.3941,1.1935,1.1209;5.752,-2.5683,-.5271;6.7166,-1.1107,-.8281;6.6979,-1.8282,.7767;-2.4034,-1.3379,.9624;-2.367,.3718,-2.408;-3.9487,-.3951,-2.3987;-3.8131,1.3439,-2.0976;-3.3831,.5016,1.5767;-4.4682,2.4905,-.5248;-3.7603,2.9145,1.023;-3.9869,-4.21,-1.6731;-6.3612,1.3173,.6583;-5.6384,1.7233,2.2182;-6.2437,3.0105,1.1672; Gaussian 16 GINC-HAMILTON33 APULGAR Optimization Empenthrin_EZ CONF129 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:-1.0601,-1.0956,-.6051;-.3959,-.338,1.4255;1.955,.8574,-.3094;2.4272,-.3529,.4591;1.1727,-.4655,-.3888;1.3826,2.0317,.4609;2.6857,1.2593,-1.5767;3.6401,-1.1424,.0919;-.1429,-.6107,.2735;4.904,-.7431,.277;5.2686,.5916,.8736;6.0727,-1.6165,-.0987;-2.4388,-1.2003,-.1198;-3.1843,.0831,-.4478;-3.0208,-2.3869,-.7411;-3.3439,.3782,-1.9149;-3.5991,.8487,.5675;-4.3499,2.1472,.5052;-3.5374,-3.3513,-1.2372;-5.7307,2.0448,1.1766;2.2036,-.3061,1.5229;1.2544,-.9911,-1.3329;.8653,1.7164,1.3663;2.192,2.7135,.7427;.6757,2.5931,-.1587;3.091,.3975,-2.1087;2.0115,1.7981,-2.2495;3.522,1.9232,-1.3354;3.4633,-2.1259,-.3386;5.8588,.4538,1.7872;5.8959,1.1641,.1804;4.3941,1.1935,1.1209;5.752,-2.5683,-.5271;6.7166,-1.1107,-.8281;6.6979,-1.8282,.7767;-2.4034,-1.3379,.9624;-2.367,.3718,-2.408;-3.9487,-.3951,-2.3987;-3.8131,1.3439,-2.0976;-3.3831,.5016,1.5767;-4.4682,2.4905,-.5248;-3.7603,2.9145,1.023;-3.9869,-4.21,-1.6731;-6.3612,1.3173,.6583;-5.6384,1.7233,2.2182;-6.2437,3.0105,1.1672; Optimization Empenthrin_EZ CONF129 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 1.3595 1.4653 1.2106 1.5095 1.539 1.5165 1.5171 1.5184 1.4931 1.088 1.48 1.0836 1.0893 1.0951 1.0949 1.091 1.0943 1.0947 1.3382 1.0881 1.5068 1.5066 1.0963 1.0963 1.09 1.0919 1.0965 1.0964 1.52 1.4604 1.0915 1.505 1.3375 1.2013 1.0942 1.0945 1.0891 1.5012 1.0888 1.5388 1.0921 1.0974 1.0627 1.0933 1.0941 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 116.5007 118.7035 119.1473 119.9965 115.436 113.6391 123.5664 113.5205 119.6444 112.2959 115.4733 120.8698 115.0559 119.4619 117.4003 114.1632 112.1692 109.5001 110.6849 108.4999 108.1913 107.6644 112.1502 110.3223 110.152 108.5433 107.6229 107.9155 125.1288 116.3125 118.5444 123.665 110.2135 126.1203 123.1979 121.6806 115.121 110.416 110.5235 112.633 106.5294 108.197 108.3172 112.0431 110.732 110.8025 108.2774 108.204 106.5787 109.2509 106.985 107.8707 113.4995 109.6519 109.4062 115.3347 118.1349 126.5057 110.0874 110.5434 112.5243 106.8609 108.3132 108.3176 128.2166 117.3615 114.4198 111.9086 111.4248 108.4528 109.5827 108.8242 106.46 110.7875 111.0536 111.0111 107.7233 108.2406 107.892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 38 -1 -1 -2 -2 179.407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4593 181.9643 179.6865 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 3.9947 -175.6205 91.4965 -145.2535 -27.6394 -141.9335 6.4677 4.0416 152.4428 0.3173 144.0138 -141.6108 2.0858 -32.1315 88.3842 -153.0745 37.5447 158.0604 -83.3983 -179.8919 -59.3763 59.165 32.1327 153.2583 -87.7073 -35.9218 85.2039 -155.7617 179.738 -59.1363 59.8981 135.2072 -10.1144 -4.9862 -150.3078 73.6782 -107.7222 146.835 -34.5654 -74.1696 104.43 128.8822 -50.7213 -161.4956 18.901 -15.1132 165.2834 -0.9583 178.767 -179.5293 0.196 120.2536 -122.1339 -0.8246 -59.4882 58.1243 179.4336 0.3701 121.3699 -120.5852 -179.8839 -58.8841 59.1608 63.6908 -114.6194 -55.6008 126.089 -178.2839 3.4059 -54.533 63.2973 -175.4537 123.6131 -118.5566 2.6924 -179.8692 -0.4288 2.0309 -178.5287 117.8557 -5.2294 -122.0893 -61.5984 175.3165 58.4565 -62.5446 57.1275 177.1603 61.5772 -178.7506 -58.7179 177.6179 -62.71 57.3228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00101 0.00113 0.00168 0.00205 0.00235 0.00257 0.00263 0.00279 0.00302 0.00386 0.01444 0.01535 0.01795 0.01907 0.01931 0.01996 0.02026 0.02217 0.02651 0.02773 0.02946 0.03207 0.03511 0.03561 0.04076 0.04269 0.04387 0.04440 0.04543 0.04587 0.04594 0.04602 0.04713 0.05175 0.05567 0.05602 0.05618 0.05808 0.05914 0.05970 0.06058 0.06128 0.06500 0.07648 0.07748 0.08901 0.09092 0.09141 0.10731 0.11213 0.11963 0.12015 0.12062 0.12068 0.12152 0.12168 0.12400 0.12551 0.13069 0.13841 0.13880 0.14028 0.14222 0.14236 0.14492 0.14518 0.14549 0.14713 0.15125 0.15659 0.16058 0.16145 0.16643 0.17193 0.17421 0.18392 0.19143 0.19646 0.20745 0.21284 0.21401 0.21896 0.23211 0.23403 0.23913 0.25164 0.25836 0.27498 0.28254 0.29945 0.30322 0.30691 0.31645 0.31760 0.31928 0.31942 0.32298 0.32408 0.32648 0.32681 0.32724 0.32905 0.32913 0.32952 0.33072 0.33210 0.33302 0.33321 0.33390 0.33586 0.33709 0.33902 0.34104 0.34144 0.34307 0.34390 0.34444 0.34667 0.34755 0.34821 0.35075 0.35417 0.35765 0.37071 0.38416 0.41184 0.46480 0.61384 0.62266 0.83653 1.09186 Angle between quadratic step and forces= 77.72 degrees. 1 2 0.00116707 0.00000042 0.00000027 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 2.56912 2.76906 2.28764 2.85246 2.90832 2.86582 2.86681 2.86939 2.82156 2.05600 2.79679 2.04772 2.05850 2.06951 2.06915 2.06165 2.06790 2.06860 2.52892 2.05619 2.84747 2.84706 2.07175 2.07164 2.05974 2.06346 2.07214 2.07189 2.87243 2.75972 2.06256 2.84400 2.52760 2.27020 2.06783 2.06828 2.05807 2.83687 2.05753 2.90787 2.06384 2.07387 2.00829 2.06608 2.06746 2.06638 2.03332 2.07177 2.07951 2.09433 2.01474 1.98338 2.15664 1.98131 2.08819 1.95993 2.01539 2.10958 2.00810 2.08500 2.04902 1.99252 1.95772 1.91114 1.93182 1.89368 1.88829 1.87910 1.95739 1.92549 1.92251 1.89444 1.87837 1.88348 2.18391 2.03004 2.06899 2.15836 1.92359 2.20121 2.15021 2.12373 2.00924 1.92712 1.92900 1.96582 1.85929 1.88839 1.89049 1.95552 1.93264 1.93387 1.88980 1.88852 1.86015 1.90679 1.86724 1.88270 1.98094 1.91379 1.90950 2.01297 2.06184 2.20794 1.92139 1.92935 1.96392 1.86507 1.89042 1.89050 2.23780 2.04834 1.99700 1.95317 1.94473 1.89286 1.91258 1.89934 1.85808 1.93361 1.93825 1.93751 1.88013 1.88916 1.88307 3.13124 3.14961 3.17588 3.13612 0.06972 -3.06516 1.59692 -2.53515 -0.48240 -2.47721 0.11288 0.07054 2.66063 0.00554 2.51352 -2.47157 0.03640 -0.56080 1.54260 -2.67165 0.65528 2.75867 -1.45558 -3.13971 -1.03631 1.03262 0.56082 2.67486 -1.53078 -0.62695 1.48709 -2.71856 3.13702 -1.03212 1.04542 2.35981 -0.17653 -0.08703 -2.62337 1.28593 -1.88011 2.56275 -0.60328 -1.29450 1.82265 2.24942 -0.88525 -2.81863 0.32988 -0.26377 2.88474 -0.01672 3.12007 -3.13338 0.00342 2.09882 -2.13164 -0.01439 -1.03826 1.01446 3.13171 0.00646 2.11830 -2.10461 -3.13957 -1.02772 1.03255 1.11161 -2.00049 -0.97042 2.20067 -3.11164 0.05944 -0.95178 1.10475 -3.06224 2.15746 -2.06920 0.04699 -3.13931 -0.00748 0.03545 -3.11591 2.05697 -0.09127 -2.13086 -1.07509 3.05985 1.02026 -1.09161 0.99706 3.09203 1.07473 -3.11979 -1.02482 3.10002 -1.09450 1.00047 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00015 0.00016 -0.00052 -0.00058 -0.00055 -0.00062 -0.00050 -0.00057 -0.00099 -0.00099 -0.00100 -0.00092 -0.00092 -0.00092 0.00010 0.00009 0.00003 0.00002 0.00037 0.00036 0.00038 0.00038 0.00037 0.00039 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00006 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00009 0.00001 -0.00004 -0.00005 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00000 -0.00000 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-0.00092 -0.00092 -0.00092 0.00010 0.00009 0.00003 0.00002 0.00037 0.00036 0.00038 0.00038 0.00037 0.00039 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 2.56917 2.76900 2.28761 2.85243 2.90831 2.86581 2.86681 2.86945 2.82156 2.05599 2.79677 2.04771 2.05850 2.06951 2.06914 2.06165 2.06790 2.06860 2.52892 2.05619 2.84747 2.84706 2.07175 2.07164 2.05974 2.06346 2.07213 2.07189 2.87244 2.75974 2.06256 2.84399 2.52760 2.27020 2.06783 2.06828 2.05807 2.83687 2.05753 2.90786 2.06384 2.07387 2.00828 2.06607 2.06746 2.06638 2.03333 2.07179 2.07950 2.09433 2.01472 1.98337 2.15664 1.98131 2.08818 1.95991 2.01540 2.10966 2.00811 2.08496 2.04897 1.99253 1.95772 1.91113 1.93183 1.89369 1.88829 1.87909 1.95740 1.92550 1.92252 1.89443 1.87836 1.88347 2.18391 2.03004 2.06899 2.15834 1.92356 2.20126 2.15021 2.12373 2.00924 1.92713 1.92899 1.96583 1.85929 1.88839 1.89048 1.95552 1.93265 1.93387 1.88979 1.88851 1.86015 1.90684 1.86726 1.88270 1.98090 1.91376 1.90950 2.01296 2.06185 2.20794 1.92139 1.92934 1.96393 1.86508 1.89042 1.89049 2.23782 2.04835 1.99698 1.95318 1.94473 1.89287 1.91259 1.89934 1.85806 1.93361 1.93825 1.93751 1.88012 1.88915 1.88306 3.13128 3.14961 3.17590 3.13611 0.06953 -3.06542 1.59729 -2.53478 -0.48202 -2.47723 0.11292 0.07053 2.66067 0.00540 2.51355 -2.47167 0.03647 -0.56081 1.54259 -2.67167 0.65531 2.75871 -1.45555 -3.13972 -1.03632 1.03261 0.56094 2.67499 -1.53066 -0.62686 1.48719 -2.71846 3.13715 -1.03199 1.04555 2.35969 -0.17651 -0.08713 -2.62333 1.28597 -1.88007 2.56278 -0.60326 -1.29451 1.82263 2.25007 -0.88468 -2.81799 0.33045 -0.26329 2.88515 -0.01673 3.12006 -3.13337 0.00342 2.09904 -2.13142 -0.01418 -1.03804 1.01469 3.13192 0.00662 2.11847 -2.10444 -3.13941 -1.02757 1.03271 1.11110 -2.00107 -0.97097 2.20005 -3.11214 0.05888 -0.95277 1.10376 -3.06324 2.15654 -2.07012 0.04607 -3.13921 -0.00740 0.03547 -3.11590 2.05734 -0.09091 -2.13049 -1.07472 3.06022 1.02065 -1.09159 0.99708 3.09204 1.07474 -3.11977 -1.02480 3.10002 -1.09449 1.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.004035 0.001167 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.297628e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1525.8561484655 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 -0.0447500304 0.000000 2.266803 0.000000 3.604542 3.156815 0.000000 3.721002 2.983959 1.509457 0.000000 2.330045 2.401695 1.539018 1.518417 0.000000 4.108944 3.115895 1.516528 2.603298 2.646158 0.000000 4.530012 4.589183 1.517052 2.609703 2.583719 2.538959 0.000000 4.751902 4.326083 2.645764 1.493107 2.603403 3.912433 3.076283 0.000000 1.359518 1.210566 2.626089 2.589707 1.479998 3.056884 3.862792 3.824559 0.000000 6.039268 5.438002 3.406187 2.513923 3.800394 4.487002 3.516614 1.338248 5.048636 0.000000 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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:-.9757,1.2181,.1699;-.3347,-.155,-1.5159;1.8972,-.9196,.5816;2.4665,-.0285,-.4955;1.2098,.4126,.2335;1.2551,-2.2325,.1768;2.5771,-.9673,1.937;3.7265,.7567,-.3368;-.0814,.4347,-.4895;4.9615,.2415,-.3477;5.2398,-1.2311,-.5047;6.1833,1.1118,-.2075;-2.3355,1.2588,-.3746;-3.1756,.183,.2943;-2.8415,2.6115,-.1578;-3.3791,.3531,1.7757;-3.6275,-.8246,-.4605;-4.4696,-1.9942,-.0406;-3.2961,3.711,.0083;-5.8287,-2.0116,-.762;2.2572,-.3786,-1.5042;1.3136,1.1914,.9799;.7761,-2.172,-.7996;2.0184,-3.0171,.1415;.5003,-2.5361,.9096;3.0341,-.0128,2.2017;1.8556,-1.2354,2.7148;3.3678,-1.7244,1.9357;3.6133,1.8333,-.2265;5.8528,-1.4117,-1.3955;5.8136,-1.6071,.3503;4.3288,-1.823,-.5928;5.9243,2.1666,-.0951;6.7778,.809,.6626;6.8359,1.0108,-1.0828;-2.2731,1.0623,-1.4464;-2.4123,.4458,2.2797;-3.9351,1.2726,1.9839;-3.9187,-.4814,2.2212;-3.3712,-.8111,-1.5186;-4.6285,-2.004,1.0399;-3.9279,-2.9173,-.2836;-3.6902,4.6876,.1511;-6.4141,-1.1237,-.5082;-5.6971,-2.0245,-1.848;-6.4092,-2.8954,-.4834; 0.6185608 0.1427689 0.1276251 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= 1.83D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.83D-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= 604 604 604 604 604 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.196529587510 -852.196529588 1 8.483105049085e+02 -5.032788607584e+03 1.806470174653e+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. 14297 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 73.11% 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= 1.94D+02 5.58D+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= 3.77D+01 1.07D+00. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 5.79D-01 8.49D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.90D-03 3.60D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 4.14D-06 1.24D-04. 102 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 5.45D-09 5.35D-06. 23 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 5.83D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 7.13D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 818 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.399 -3.420 226.768 2.777 7.770 175.344 321.929 -19.022 333.616 4.501 24.693 277.585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76633.400S 2024-10-10T03:24:21.000 -19.16723 -19.10939 -10.30173 -10.25835 -10.20124 -10.18796 -10.18587 -10.18497 -10.18177 -10.18097 -10.17532 -10.17400 -10.17337 -10.16707 -10.16696 -10.16525 -10.16516 -10.16515 -10.16396 -10.16014 -1.10580 -1.02207 -0.88715 -0.83751 -0.81297 -0.79165 -0.75573 -0.74476 -0.72263 -0.70010 -0.69756 -0.69364 -0.68917 -0.64471 -0.61885 -0.57287 -0.55376 -0.54616 -0.53665 -0.52923 -0.50096 -0.49859 -0.49295 -0.47002 -0.46699 -0.45840 -0.45230 -0.44210 -0.44019 -0.43249 -0.42679 -0.41616 -0.41098 -0.40399 -0.39889 -0.39198 -0.38933 -0.38439 -0.38042 -0.37805 -0.37592 -0.37175 -0.36480 -0.35609 -0.35315 -0.34248 -0.33996 -0.31169 -0.30087 -0.29573 -0.29036 -0.28408 -0.27468 -0.25254 -0.23981 -0.01382 -0.00709 -0.00463 0.00267 0.00585 0.01470 0.01575 0.01697 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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 0.168166 -0.224045 0.586314 -0.017239 0.014697 -0.514235 -0.550334 -0.477286 -0.826940 0.551042 -0.757824 -0.549298 -0.305519 0.899680 0.521592 -0.652660 -0.358139 -0.275771 -0.502213 -0.553468 0.180550 0.160228 0.166263 0.141349 0.142589 0.144674 0.148858 0.138988 0.111918 0.150367 0.147505 0.149937 0.138309 0.142429 0.143806 0.186214 0.162522 0.166375 0.128773 0.125505 0.121883 0.152135 0.152705 0.142483 0.137648 0.139469 -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 0.168166 -0.224045 0.586314 0.163311 0.174925 -0.064034 -0.117813 -0.365369 -0.826940 0.551042 -0.310015 -0.124754 -0.119305 0.899680 0.521592 -0.194990 -0.232635 -0.001753 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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 CONF129 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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4.627448 5.824957 5.353405 4.701313 2.643941 3.079302 2.524746 7.285249 1.766513 0.000000 6.846200 6.743555 8.604307 9.327266 8.337017 7.721230 9.504162 10.774620 7.150590 11.796279 11.767277 13.217595 5.819284 4.531831 6.569593 4.983717 3.467970 2.184067 7.319656 1.093483 9.082058 8.859116 7.228591 8.451569 7.057678 10.232122 9.016205 10.139693 11.084947 12.385100 12.318805 10.791955 13.337555 13.745326 13.822058 5.804991 5.896876 5.438829 4.398249 3.826878 2.507129 2.489384 8.080597 1.771856 1.768542 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:-.9757,1.2181,.1699;-.3347,-.155,-1.5159;1.8972,-.9196,.5816;2.4665,-.0285,-.4955;1.2098,.4126,.2335;1.2551,-2.2325,.1768;2.5771,-.9673,1.937;3.7265,.7567,-.3368;-.0814,.4347,-.4895;4.9615,.2415,-.3477;5.2398,-1.2311,-.5047;6.1833,1.1118,-.2075;-2.3355,1.2588,-.3746;-3.1756,.183,.2943;-2.8415,2.6115,-.1578;-3.3791,.3531,1.7757;-3.6275,-.8246,-.4605;-4.4696,-1.9942,-.0406;-3.2961,3.711,.0083;-5.8287,-2.0116,-.762;2.2572,-.3786,-1.5042;1.3136,1.1914,.9799;.7761,-2.172,-.7996;2.0184,-3.0171,.1415;.5003,-2.5361,.9096;3.0341,-.0128,2.2017;1.8556,-1.2354,2.7148;3.3678,-1.7244,1.9357;3.6133,1.8333,-.2265;5.8528,-1.4117,-1.3955;5.8136,-1.6071,.3503;4.3288,-1.823,-.5928;5.9243,2.1666,-.0951;6.7778,.809,.6626;6.8359,1.0108,-1.0828;-2.2731,1.0623,-1.4464;-2.4123,.4458,2.2797;-3.9351,1.2726,1.9839;-3.9187,-.4814,2.2212;-3.3712,-.8111,-1.5186;-4.6285,-2.004,1.0399;-3.9279,-2.9173,-.2836;-3.6902,4.6876,.1511;-6.4141,-1.1237,-.5082;-5.6971,-2.0245,-1.848;-6.4092,-2.8954,-.4834; 0.6185608 0.1427689 0.1276251 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= 1.83D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.83D-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= 604 604 604 604 604 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.196529587501 -852.196529588 1 8.483105045276e+02 -5.032788608035e+03 1.806470175485e+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. PT584.400S 2024-10-10T03:26:41.000 -19.16723 -19.10939 -10.30173 -10.25835 -10.20124 -10.18796 -10.18587 -10.18497 -10.18177 -10.18097 -10.17532 -10.17400 -10.17337 -10.16707 -10.16696 -10.16525 -10.16516 -10.16515 -10.16396 -10.16014 -1.10580 -1.02207 -0.88715 -0.83751 -0.81297 -0.79165 -0.75573 -0.74476 -0.72263 -0.70010 -0.69756 -0.69364 -0.68917 -0.64471 -0.61885 -0.57287 -0.55376 -0.54616 -0.53665 -0.52923 -0.50096 -0.49859 -0.49295 -0.47002 -0.46699 -0.45840 -0.45230 -0.44210 -0.44019 -0.43249 -0.42679 -0.41616 -0.41098 -0.40399 -0.39889 -0.39198 -0.38933 -0.38439 -0.38042 -0.37805 -0.37592 -0.37175 -0.36480 -0.35609 -0.35315 -0.34248 -0.33996 -0.31169 -0.30087 -0.29573 -0.29036 -0.28408 -0.27468 -0.25254 -0.23981 -0.01382 -0.00709 -0.00463 0.00267 0.00585 0.01470 0.01575 0.01697 0.02139 0.02595 0.02882 0.03219 0.03454 0.03750 0.04085 0.04319 0.04550 0.05030 0.05471 0.05633 0.06264 0.06332 0.06592 0.06854 0.07410 0.07747 0.08195 0.08264 0.08374 0.08716 0.09145 0.09802 0.10019 0.10109 0.10735 0.11008 0.11115 0.11258 0.11746 0.12237 0.12454 0.12638 0.13126 0.13529 0.14156 0.14291 0.14648 0.14949 0.15108 0.15428 0.15716 0.16074 0.16410 0.16668 0.16871 0.16937 0.17622 0.17811 0.18077 0.18134 0.18481 0.18582 0.18830 0.18966 0.19473 0.19815 0.20132 0.20245 0.20593 0.20952 0.21280 0.21597 0.21832 0.22119 0.22271 0.22599 0.22801 0.23229 0.23427 0.23598 0.23806 0.23997 0.24290 0.24957 0.25348 0.25683 0.25873 0.26190 0.26405 0.26665 0.26812 0.27350 0.27568 0.27769 0.28004 0.28243 0.28658 0.28762 0.28973 0.29679 0.30484 0.30942 0.31154 0.31673 0.31878 0.32517 0.32827 0.33038 0.33341 0.34267 0.35018 0.35447 0.35498 0.35949 0.36777 0.37626 0.37865 0.38602 0.39018 0.39965 0.40341 0.40823 0.41645 0.41853 0.42578 0.43372 0.43507 0.43661 0.44583 0.45044 0.46239 0.46627 0.46821 0.48321 0.49703 0.50014 0.51123 0.51571 0.51959 0.52596 0.52644 0.53064 0.53524 0.54376 0.54872 0.55936 0.57031 0.57532 0.57743 0.58765 0.59076 0.59517 0.60315 0.60832 0.61284 0.61814 0.62523 0.62915 0.63223 0.63434 0.64321 0.64414 0.65130 0.65773 0.66036 0.66911 0.67067 0.67257 0.67612 0.67722 0.68260 0.68570 0.68785 0.68951 0.69176 0.69627 0.69895 0.70408 0.70893 0.71006 0.71669 0.72166 0.72437 0.73023 0.73411 0.73710 0.74630 0.74990 0.75381 0.75832 0.76195 0.76201 0.77185 0.77500 0.78187 0.78607 0.79157 0.79951 0.80534 0.81277 0.81770 0.82300 0.84421 0.85069 0.86037 0.86471 0.88160 0.88567 0.90388 0.91363 0.92471 0.93934 0.94198 0.95283 0.95821 0.97730 0.98986 1.00219 1.00699 1.01788 1.01948 1.03037 1.04291 1.05697 1.06586 1.08066 1.08915 1.09733 1.12076 1.13944 1.14694 1.14959 1.16280 1.18049 1.18779 1.20607 1.22262 1.22847 1.24494 1.24938 1.26427 1.26551 1.28518 1.29318 1.30176 1.31776 1.32979 1.33643 1.34342 1.36032 1.36593 1.37364 1.38770 1.40224 1.40316 1.41494 1.42181 1.43284 1.43557 1.44556 1.45793 1.46300 1.47219 1.47240 1.48178 1.48935 1.49228 1.49790 1.50696 1.50940 1.51999 1.52572 1.53718 1.54288 1.54819 1.55212 1.56321 1.56724 1.57393 1.58082 1.59007 1.59226 1.60158 1.60438 1.60896 1.61529 1.62084 1.62727 1.62962 1.63793 1.64810 1.66014 1.67462 1.67847 1.67945 1.68510 1.69063 1.69300 1.70128 1.71448 1.71946 1.72307 1.72867 1.74093 1.74191 1.74488 1.75789 1.76294 1.76564 1.77816 1.78708 1.79351 1.80205 1.80845 1.81965 1.82592 1.83415 1.84016 1.84724 1.85650 1.86371 1.87015 1.89095 1.89872 1.90842 1.91201 1.93238 1.94208 1.95805 1.96187 1.96955 1.98451 1.98925 2.01783 2.02502 2.03854 2.05325 2.05753 2.06169 2.06646 2.07743 2.08194 2.09331 2.10759 2.11579 2.12394 2.13172 2.13823 2.15026 2.16222 2.17099 2.17447 2.18147 2.19989 2.21961 2.23110 2.24580 2.25957 2.27273 2.30782 2.32489 2.34424 2.34842 2.35898 2.36747 2.39476 2.41473 2.42293 2.42841 2.43931 2.45147 2.45971 2.46377 2.47385 2.47681 2.48866 2.49247 2.49370 2.50990 2.51803 2.52383 2.52776 2.53322 2.54371 2.54615 2.54938 2.55598 2.56484 2.57219 2.57830 2.58499 2.59068 2.61251 2.61474 2.62322 2.62941 2.63156 2.64012 2.64388 2.65342 2.65662 2.66602 2.67488 2.68338 2.68747 2.69423 2.70541 2.71425 2.72345 2.73798 2.74620 2.75837 2.76579 2.77377 2.78195 2.80521 2.81258 2.81586 2.82291 2.84309 2.85632 2.87184 2.88234 2.88832 2.90227 2.91031 2.91346 2.92340 2.94949 2.96132 2.96719 2.98104 2.98912 3.00016 3.01569 3.03615 3.03797 3.05546 3.06214 3.06565 3.08442 3.09462 3.11089 3.13779 3.15153 3.15849 3.17986 3.18572 3.21100 3.22849 3.24789 3.27607 3.28680 3.31292 3.33512 3.37521 3.38987 3.40782 3.44471 3.49115 3.59483 3.60571 3.64448 3.66212 3.68774 3.69942 3.71162 3.75739 3.79283 3.80209 3.80655 3.81314 3.81645 3.81842 3.82882 3.83591 3.84455 3.84902 3.86116 3.88594 3.88829 4.03539 4.08099 4.10808 4.14508 4.19370 4.21897 4.27266 4.28513 4.31310 4.34749 4.45391 4.56673 4.59602 5.13482 5.13898 5.30915 5.39525 5.66824 5.90969 23.56418 23.69393 23.71471 23.81020 23.84256 23.87431 23.88540 23.90358 23.93403 23.96995 23.97716 23.98074 23.98831 23.99480 24.00453 24.26505 24.27115 25.14539 49.93714 50.03459 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 0.168166 -0.224045 0.586314 -0.017239 0.014697 -0.514235 -0.550334 -0.477287 -0.826940 0.551042 -0.757824 -0.549298 -0.305519 0.899681 0.521592 -0.652660 -0.358140 -0.275771 -0.502214 -0.553468 0.180550 0.160228 0.166263 0.141349 0.142589 0.144674 0.148858 0.138988 0.111918 0.150367 0.147505 0.149937 0.138309 0.142429 0.143806 0.186214 0.162522 0.166375 0.128773 0.125505 0.121883 0.152135 0.152705 0.142483 0.137648 0.139469 -0.00000 0.5581 -0.6316 1.6388 1.8428 -110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224 8.3734 0.1705 -8.5439 -0.9727 -0.9279 -0.0224 30.5970 31.4325 1.4160 -26.4802 -4.4703 3.2322 -2.8187 -4.5746 2.5852 -1.4006 -9490.1111 -1705.3237 -746.6005 -15.4925 -63.8913 -141.5114 26.6666 -1.3375 4.0593 -1801.0383 -1745.0309 -459.9230 19.4967 -14.3766 9.9149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZ CONF129 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.1965296 RMSD=2.955e-09 Dipole=0.2582611,0.413446,-0.5366825 Quadrupole=6.2249962,-0.4795951,-5.7454011,-0.0231239,1.1957413,1.7705002 PG=C01 [X(C18H26O2)] 0 -1.0601275653 -1.0956385437 -0.6050986395 0 -0.3959059482 -0.3380113852 1.4254699479 0 1.9549752979 0.8574212885 -0.3094019899 0 2.4272124401 -0.3528658025 0.4591396657 0 1.1726507898 -0.4655466283 -0.3887805769 0 1.3826136941 2.0316610193 0.4609367553 0 2.6856860399 1.2593437992 -1.5766699984 0 3.6401414952 -1.1423811451 0.0919378415 0 -0.1429285186 -0.6107081649 0.2734675475 0 4.9039696304 -0.7431162427 0.276960831 0 5.2685595045 0.5916331923 0.8736309377 0 6.072711912 -1.6164609272 -0.0987472482 0 -2.4387943102 -1.200286691 -0.1198183889 0 -3.1843247612 0.0830979208 -0.4478181564 0 -3.020833493 -2.386866783 -0.7410883178 0 -3.3438689246 0.3781913341 -1.9149326414 0 -3.5991154474 0.8486526241 0.567518811 0 -4.3498708023 2.1471509818 0.5051789577 0 -3.5374415919 -3.3513142802 -1.2372451548 0 -5.7306710543 2.0448341429 1.1765643828 0 2.2036472337 -0.3061314891 1.5228820278 0 1.2543820513 -0.9910838765 -1.3328839729 0 0.8653475696 1.7164471831 1.3662964385 0 2.1919813153 2.7134865974 0.7426515739 0 0.6757409468 2.593134479 -0.1587258167 0 3.0910154075 0.3974517268 -2.1087238103 0 2.011514948 1.7981295504 -2.2494762998 0 3.5219738657 1.9231755282 -1.3353786121 0 3.463334904 -2.1259025086 -0.3386061193 0 5.8587755265 0.4537692942 1.7871776685 0 5.8959113779 1.164051311 0.1804034871 0 4.3941037463 1.1934649686 1.1209316562 0 5.7520237069 -2.5682897624 -0.5271203679 0 6.7166039088 -1.1106505264 -0.828082513 0 6.697891031 -1.8281632088 0.776709364 0 -2.4034201782 -1.3379072035 0.9623516594 0 -2.367012818 0.3717944099 -2.407971085 0 -3.9487015311 -0.3951492673 -2.3986945741 0 -3.8130860931 1.3438826572 -2.0976384479 0 -3.3831068701 0.5015920921 1.5766615528 0 -4.468193868 2.490504808 -0.5248098409 0 -3.7603458597 2.9144510407 1.022959497 0 -3.9869133172 -4.2100280837 -1.6731351845 0 -6.3611552624 1.3173189933 0.6583369791 0 -5.6383552299 1.7233395076 2.218232867 0 -6.2436910817 3.0104574118 1.1672165328 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:-1.0601,-1.0956,-.6051;-.3959,-.338,1.4255;1.955,.8574,-.3094;2.4272,-.3529,.4591;1.1727,-.4655,-.3888;1.3826,2.0317,.4609;2.6857,1.2593,-1.5767;3.6401,-1.1424,.0919;-.1429,-.6107,.2735;4.904,-.7431,.277;5.2686,.5916,.8736;6.0727,-1.6165,-.0987;-2.4388,-1.2003,-.1198;-3.1843,.0831,-.4478;-3.0208,-2.3869,-.7411;-3.3439,.3782,-1.9149;-3.5991,.8487,.5675;-4.3499,2.1472,.5052;-3.5374,-3.3513,-1.2372;-5.7307,2.0448,1.1766;2.2036,-.3061,1.5229;1.2544,-.9911,-1.3329;.8653,1.7164,1.3663;2.192,2.7135,.7427;.6757,2.5931,-.1587;3.091,.3975,-2.1087;2.0115,1.7981,-2.2495;3.522,1.9232,-1.3354;3.4633,-2.1259,-.3386;5.8588,.4538,1.7872;5.8959,1.1641,.1804;4.3941,1.1935,1.1209;5.752,-2.5683,-.5271;6.7166,-1.1107,-.8281;6.6979,-1.8282,.7767;-2.4034,-1.3379,.9624;-2.367,.3718,-2.408;-3.9487,-.3951,-2.3987;-3.8131,1.3439,-2.0976;-3.3831,.5016,1.5767;-4.4682,2.4905,-.5248;-3.7603,2.9145,1.023;-3.9869,-4.21,-1.6731;-6.3612,1.3173,.6583;-5.6384,1.7233,2.2182;-6.2437,3.0105,1.1672; 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 CONF129 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 1525.8561484655 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 -0.0447500304 0.000000 2.266803 0.000000 3.604542 3.156815 0.000000 3.721002 2.983959 1.509457 0.000000 2.330045 2.401695 1.539018 1.518417 0.000000 4.108944 3.115895 1.516528 2.603298 2.646158 0.000000 4.530012 4.589183 1.517052 2.609703 2.583719 2.538959 0.000000 4.751902 4.326083 2.645764 1.493107 2.603403 3.912433 3.076283 0.000000 1.359518 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4.434762 3.442976 3.165891 2.620086 3.808098 1.773614 0.000000 7.914091 7.277596 5.557630 4.529464 5.808904 6.576483 5.582910 3.207654 6.966510 2.155279 2.812081 1.096399 9.202011 10.139555 9.852384 10.627788 10.641308 11.744356 10.542203 13.024176 4.803289 5.897701 6.850579 6.397731 7.529223 5.127245 6.653564 5.349758 3.434375 2.632941 3.154695 3.815254 1.772688 1.757991 0.000000 2.078468 2.290062 5.043058 4.955657 3.921078 5.093080 6.252307 6.109050 2.472489 7.363524 7.911401 8.546832 1.091459 2.148871 2.093615 3.479684 2.523217 4.017874 3.190304 4.749676 4.754348 4.332195 4.491892 6.130234 5.117728 6.529303 6.296207 7.143145 6.060713 8.494370 8.703456 7.255296 8.381147 9.296889 9.116396 0.000000 2.666769 4.368565 4.829017 5.632943 4.160227 5.004547 5.196977 6.680432 3.619665 7.830649 8.313796 8.972994 2.777091 2.143255 3.288798 1.094247 3.255612 3.945892 4.074560 5.192509 6.066475 4.015937 5.147945 6.016176 4.387688 5.466286 4.607717 6.183640 6.671860 9.234153 8.695014 7.670788 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4.627448 5.824957 5.353405 4.701313 2.643941 3.079302 2.524746 7.285249 1.766513 0.000000 6.846200 6.743555 8.604307 9.327266 8.337017 7.721230 9.504162 10.774620 7.150590 11.796279 11.767277 13.217595 5.819284 4.531831 6.569593 4.983717 3.467970 2.184067 7.319656 1.093483 9.082058 8.859116 7.228591 8.451569 7.057678 10.232122 9.016205 10.139693 11.084947 12.385100 12.318805 10.791955 13.337555 13.745326 13.822058 5.804991 5.896876 5.438829 4.398249 3.826878 2.507129 2.489384 8.080597 1.771856 1.768542 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:-.9757,1.2181,.1699;-.3347,-.155,-1.5159;1.8972,-.9196,.5816;2.4665,-.0285,-.4955;1.2098,.4126,.2335;1.2551,-2.2325,.1768;2.5771,-.9673,1.937;3.7265,.7567,-.3368;-.0814,.4347,-.4895;4.9615,.2415,-.3477;5.2398,-1.2311,-.5047;6.1833,1.1118,-.2075;-2.3355,1.2588,-.3746;-3.1756,.183,.2943;-2.8415,2.6115,-.1578;-3.3791,.3531,1.7757;-3.6275,-.8246,-.4605;-4.4696,-1.9942,-.0406;-3.2961,3.711,.0083;-5.8287,-2.0116,-.762;2.2572,-.3786,-1.5042;1.3136,1.1914,.9799;.7761,-2.172,-.7996;2.0184,-3.0171,.1415;.5003,-2.5361,.9096;3.0341,-.0128,2.2017;1.8556,-1.2354,2.7148;3.3678,-1.7244,1.9357;3.6133,1.8333,-.2265;5.8528,-1.4117,-1.3955;5.8136,-1.6071,.3503;4.3288,-1.823,-.5928;5.9243,2.1666,-.0951;6.7778,.809,.6626;6.8359,1.0108,-1.0828;-2.2731,1.0623,-1.4464;-2.4123,.4458,2.2797;-3.9351,1.2726,1.9839;-3.9187,-.4814,2.2212;-3.3712,-.8111,-1.5186;-4.6285,-2.004,1.0399;-3.9279,-2.9173,-.2836;-3.6902,4.6876,.1511;-6.4141,-1.1237,-.5082;-5.6971,-2.0245,-1.848;-6.4092,-2.8954,-.4834; 0.6185608 0.1427689 0.1276251 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= 1.83D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.83D-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= 604 604 604 604 604 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.196529587502 -852.196529588 1 8.483105045276e+02 -5.032788608035e+03 1.806470175485e+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 5.6054 221.19 0.0330 0.000 75 77 0.64807 75 78 -0.22041 -851.990535765 2 Singlet-A 5.7020 217.44 0.0071 0.000 69 77 0.15137 70 77 0.10884 72 77 -0.14380 73 77 0.46310 73 80 0.11117 74 77 0.38976 3 Singlet-A 5.7486 215.68 0.0620 0.000 75 76 0.16404 75 77 0.21631 75 78 0.55776 75 80 0.31407 4 Singlet-A 5.7519 215.55 0.0242 0.000 75 76 0.68265 75 78 -0.15354 5 Singlet-A 5.9598 208.04 0.1240 0.000 72 76 0.24742 73 76 0.30632 74 76 0.46915 74 77 0.15908 6 Singlet-A 6.0239 205.82 0.0064 0.000 72 76 -0.19665 73 76 -0.23762 73 77 -0.31091 74 77 0.48805 7 Singlet-A 6.0540 204.80 0.0582 0.000 72 76 -0.19494 73 76 -0.29212 74 76 0.34028 74 77 -0.19355 74 78 0.21034 74 79 -0.23758 74 80 -0.11304 75 79 0.15301 75 80 0.14130 8 Singlet-A 6.1023 203.18 0.0770 0.000 73 76 0.10637 74 76 -0.19527 75 78 -0.25385 75 79 0.16832 75 80 0.49595 75 81 -0.17397 75 83 -0.13170 9 Singlet-A 6.1812 200.58 0.0846 0.000 73 76 -0.10387 74 76 0.23702 74 78 -0.28853 74 79 0.33181 75 78 -0.12492 75 79 -0.32171 75 80 0.19675 10 Singlet-A 6.2076 199.73 0.1270 0.000 74 78 -0.31291 74 79 0.21349 75 79 0.53474 PT34279.300S 2024-10-10T05:50:55.000 -19.16723 -19.10939 -10.30173 -10.25835 -10.20124 -10.18796 -10.18587 -10.18497 -10.18177 -10.18097 -10.17532 -10.17400 -10.17337 -10.16707 -10.16696 -10.16525 -10.16516 -10.16515 -10.16396 -10.16014 -1.10580 -1.02207 -0.88715 -0.83751 -0.81297 -0.79165 -0.75573 -0.74476 -0.72263 -0.70010 -0.69756 -0.69364 -0.68917 -0.64471 -0.61885 -0.57287 -0.55376 -0.54616 -0.53665 -0.52923 -0.50096 -0.49859 -0.49295 -0.47002 -0.46699 -0.45840 -0.45230 -0.44210 -0.44019 -0.43249 -0.42679 -0.41616 -0.41098 -0.40399 -0.39889 -0.39198 -0.38933 -0.38439 -0.38042 -0.37805 -0.37592 -0.37175 -0.36480 -0.35609 -0.35315 -0.34248 -0.33996 -0.31169 -0.30087 -0.29573 -0.29036 -0.28408 -0.27468 -0.25254 -0.23981 -0.01382 -0.00709 -0.00463 0.00267 0.00585 0.01470 0.01575 0.01697 0.02139 0.02595 0.02882 0.03219 0.03454 0.03750 0.04085 0.04319 0.04550 0.05030 0.05471 0.05633 0.06264 0.06332 0.06592 0.06854 0.07410 0.07747 0.08195 0.08264 0.08374 0.08716 0.09145 0.09802 0.10019 0.10109 0.10735 0.11008 0.11115 0.11258 0.11746 0.12237 0.12454 0.12638 0.13126 0.13529 0.14156 0.14291 0.14648 0.14949 0.15108 0.15428 0.15716 0.16074 0.16410 0.16668 0.16871 0.16937 0.17622 0.17811 0.18077 0.18134 0.18481 0.18582 0.18830 0.18966 0.19473 0.19815 0.20132 0.20245 0.20593 0.20952 0.21280 0.21597 0.21832 0.22119 0.22271 0.22599 0.22801 0.23229 0.23427 0.23598 0.23806 0.23997 0.24290 0.24957 0.25348 0.25683 0.25873 0.26190 0.26405 0.26665 0.26812 0.27350 0.27568 0.27769 0.28004 0.28243 0.28658 0.28762 0.28973 0.29679 0.30484 0.30942 0.31154 0.31673 0.31878 0.32517 0.32827 0.33038 0.33341 0.34267 0.35018 0.35447 0.35498 0.35949 0.36777 0.37626 0.37865 0.38602 0.39018 0.39965 0.40341 0.40823 0.41645 0.41853 0.42578 0.43372 0.43507 0.43661 0.44583 0.45044 0.46239 0.46627 0.46821 0.48321 0.49703 0.50014 0.51123 0.51571 0.51959 0.52596 0.52644 0.53064 0.53524 0.54376 0.54872 0.55936 0.57031 0.57532 0.57743 0.58765 0.59076 0.59517 0.60315 0.60832 0.61284 0.61814 0.62523 0.62915 0.63223 0.63434 0.64321 0.64414 0.65130 0.65773 0.66036 0.66911 0.67067 0.67257 0.67612 0.67722 0.68260 0.68570 0.68785 0.68951 0.69176 0.69627 0.69895 0.70408 0.70893 0.71006 0.71669 0.72166 0.72437 0.73023 0.73411 0.73710 0.74630 0.74990 0.75381 0.75832 0.76195 0.76201 0.77185 0.77500 0.78187 0.78607 0.79157 0.79951 0.80534 0.81277 0.81770 0.82300 0.84421 0.85069 0.86037 0.86471 0.88160 0.88567 0.90388 0.91363 0.92471 0.93934 0.94198 0.95283 0.95821 0.97730 0.98986 1.00219 1.00699 1.01788 1.01948 1.03037 1.04291 1.05697 1.06586 1.08066 1.08915 1.09733 1.12076 1.13944 1.14694 1.14959 1.16280 1.18049 1.18779 1.20607 1.22262 1.22847 1.24494 1.24938 1.26427 1.26551 1.28518 1.29318 1.30176 1.31776 1.32979 1.33643 1.34342 1.36032 1.36593 1.37364 1.38770 1.40224 1.40316 1.41494 1.42181 1.43284 1.43557 1.44556 1.45793 1.46300 1.47219 1.47240 1.48178 1.48935 1.49228 1.49790 1.50696 1.50940 1.51999 1.52572 1.53718 1.54288 1.54819 1.55212 1.56321 1.56724 1.57393 1.58082 1.59007 1.59226 1.60158 1.60438 1.60896 1.61529 1.62084 1.62727 1.62962 1.63793 1.64810 1.66014 1.67462 1.67847 1.67945 1.68510 1.69063 1.69300 1.70128 1.71448 1.71946 1.72307 1.72867 1.74093 1.74191 1.74488 1.75789 1.76294 1.76564 1.77816 1.78708 1.79351 1.80205 1.80845 1.81965 1.82592 1.83415 1.84016 1.84724 1.85650 1.86371 1.87015 1.89095 1.89872 1.90842 1.91201 1.93238 1.94208 1.95805 1.96187 1.96955 1.98451 1.98925 2.01783 2.02502 2.03854 2.05325 2.05753 2.06169 2.06646 2.07743 2.08194 2.09331 2.10759 2.11579 2.12394 2.13172 2.13823 2.15026 2.16222 2.17099 2.17447 2.18147 2.19989 2.21961 2.23110 2.24580 2.25957 2.27273 2.30782 2.32489 2.34424 2.34842 2.35898 2.36747 2.39476 2.41473 2.42293 2.42841 2.43931 2.45147 2.45971 2.46377 2.47385 2.47681 2.48866 2.49247 2.49370 2.50990 2.51803 2.52383 2.52776 2.53322 2.54371 2.54615 2.54938 2.55598 2.56484 2.57219 2.57830 2.58499 2.59068 2.61251 2.61474 2.62322 2.62941 2.63156 2.64012 2.64388 2.65342 2.65662 2.66602 2.67488 2.68338 2.68747 2.69423 2.70541 2.71425 2.72345 2.73798 2.74620 2.75837 2.76579 2.77377 2.78195 2.80521 2.81258 2.81586 2.82291 2.84309 2.85632 2.87184 2.88234 2.88832 2.90227 2.91031 2.91346 2.92340 2.94949 2.96132 2.96719 2.98104 2.98912 3.00016 3.01569 3.03615 3.03797 3.05546 3.06214 3.06565 3.08442 3.09462 3.11089 3.13779 3.15153 3.15849 3.17986 3.18572 3.21100 3.22849 3.24789 3.27607 3.28680 3.31292 3.33512 3.37521 3.38987 3.40782 3.44471 3.49115 3.59483 3.60571 3.64448 3.66212 3.68774 3.69942 3.71162 3.75739 3.79283 3.80209 3.80655 3.81314 3.81645 3.81842 3.82882 3.83591 3.84455 3.84902 3.86116 3.88594 3.88829 4.03539 4.08099 4.10808 4.14508 4.19370 4.21897 4.27266 4.28513 4.31310 4.34749 4.45391 4.56673 4.59602 5.13482 5.13898 5.30915 5.39525 5.66824 5.90969 23.56418 23.69393 23.71471 23.81020 23.84256 23.87431 23.88540 23.90358 23.93403 23.96995 23.97716 23.98074 23.98831 23.99480 24.00453 24.26505 24.27115 25.14539 49.93714 50.03459 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 0.168166 -0.224045 0.586314 -0.017239 0.014697 -0.514235 -0.550334 -0.477287 -0.826940 0.551042 -0.757824 -0.549298 -0.305519 0.899681 0.521592 -0.652660 -0.358140 -0.275771 -0.502214 -0.553468 0.180550 0.160228 0.166263 0.141349 0.142589 0.144674 0.148858 0.138988 0.111918 0.150367 0.147505 0.149937 0.138309 0.142429 0.143806 0.186214 0.162522 0.166375 0.128773 0.125505 0.121883 0.152135 0.152705 0.142483 0.137648 0.139469 -0.00000 0.5581 -0.6316 1.6388 1.8428 -110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224 8.3734 0.1705 -8.5439 -0.9727 -0.9279 -0.0224 30.5970 31.4325 1.4160 -26.4802 -4.4703 3.2322 -2.8187 -4.5746 2.5852 -1.4006 -9490.1111 -1705.3237 -746.6005 -15.4925 -63.8913 -141.5114 26.6666 -1.3375 4.0593 -1801.0383 -1745.0309 -459.9230 19.4967 -14.3766 9.9149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Empenthrin_EZ CONF129 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.1965296 RMSD=2.647e-09 PG=C01 [X(C18H26O2)] 0 -1.0601275653 -1.0956385437 -0.6050986395 0 -0.3959059482 -0.3380113852 1.4254699479 0 1.9549752979 0.8574212885 -0.3094019899 0 2.4272124401 -0.3528658025 0.4591396657 0 1.1726507898 -0.4655466283 -0.3887805769 0 1.3826136941 2.0316610193 0.4609367553 0 2.6856860399 1.2593437992 -1.5766699984 0 3.6401414952 -1.1423811451 0.0919378415 0 -0.1429285186 -0.6107081649 0.2734675475 0 4.9039696304 -0.7431162427 0.276960831 0 5.2685595045 0.5916331923 0.8736309377 0 6.072711912 -1.6164609272 -0.0987472482 0 -2.4387943102 -1.200286691 -0.1198183889 0 -3.1843247612 0.0830979208 -0.4478181564 0 -3.020833493 -2.386866783 -0.7410883178 0 -3.3438689246 0.3781913341 -1.9149326414 0 -3.5991154474 0.8486526241 0.567518811 0 -4.3498708023 2.1471509818 0.5051789577 0 -3.5374415919 -3.3513142802 -1.2372451548 0 -5.7306710543 2.0448341429 1.1765643828 0 2.2036472337 -0.3061314891 1.5228820278 0 1.2543820513 -0.9910838765 -1.3328839729 0 0.8653475696 1.7164471831 1.3662964385 0 2.1919813153 2.7134865974 0.7426515739 0 0.6757409468 2.593134479 -0.1587258167 0 3.0910154075 0.3974517268 -2.1087238103 0 2.011514948 1.7981295504 -2.2494762998 0 3.5219738657 1.9231755282 -1.3353786121 0 3.463334904 -2.1259025086 -0.3386061193 0 5.8587755265 0.4537692942 1.7871776685 0 5.8959113779 1.164051311 0.1804034871 0 4.3941037463 1.1934649686 1.1209316562 0 5.7520237069 -2.5682897624 -0.5271203679 0 6.7166039088 -1.1106505264 -0.828082513 0 6.697891031 -1.8281632088 0.776709364 0 -2.4034201782 -1.3379072035 0.9623516594 0 -2.367012818 0.3717944099 -2.407971085 0 -3.9487015311 -0.3951492673 -2.3986945741 0 -3.8130860931 1.3438826572 -2.0976384479 0 -3.3831068701 0.5015920921 1.5766615528 0 -4.468193868 2.490504808 -0.5248098409 0 -3.7603458597 2.9144510407 1.022959497 0 -3.9869133172 -4.2100280837 -1.6731351845 0 -6.3611552624 1.3173189933 0.6583369791 0 -5.6383552299 1.7233395076 2.218232867 0 -6.2436910817 3.0104574118 1.1672165328 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:-1.0601,-1.0956,-.6051;-.3959,-.338,1.4255;1.955,.8574,-.3094;2.4272,-.3529,.4591;1.1727,-.4655,-.3888;1.3826,2.0317,.4609;2.6857,1.2593,-1.5767;3.6401,-1.1424,.0919;-.1429,-.6107,.2735;4.904,-.7431,.277;5.2686,.5916,.8736;6.0727,-1.6165,-.0987;-2.4388,-1.2003,-.1198;-3.1843,.0831,-.4478;-3.0208,-2.3869,-.7411;-3.3439,.3782,-1.9149;-3.5991,.8487,.5675;-4.3499,2.1472,.5052;-3.5374,-3.3513,-1.2372;-5.7307,2.0448,1.1766;2.2036,-.3061,1.5229;1.2544,-.9911,-1.3329;.8653,1.7164,1.3663;2.192,2.7135,.7427;.6757,2.5931,-.1587;3.091,.3975,-2.1087;2.0115,1.7981,-2.2495;3.522,1.9232,-1.3354;3.4633,-2.1259,-.3386;5.8588,.4538,1.7872;5.8959,1.1641,.1804;4.3941,1.1935,1.1209;5.752,-2.5683,-.5271;6.7166,-1.1107,-.8281;6.6979,-1.8282,.7767;-2.4034,-1.3379,.9624;-2.367,.3718,-2.408;-3.9487,-.3951,-2.3987;-3.8131,1.3439,-2.0976;-3.3831,.5016,1.5767;-4.4682,2.4905,-.5248;-3.7603,2.9145,1.023;-3.9869,-4.21,-1.6731;-6.3612,1.3173,.6583;-5.6384,1.7233,2.2182;-6.2437,3.0105,1.1672; 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 CONF129 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 1525.8561484655 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 -0.0447500304 0.000000 2.266803 0.000000 3.604542 3.156815 0.000000 3.721002 2.983959 1.509457 0.000000 2.330045 2.401695 1.539018 1.518417 0.000000 4.108944 3.115895 1.516528 2.603298 2.646158 0.000000 4.530012 4.589183 1.517052 2.609703 2.583719 2.538959 0.000000 4.751902 4.326083 2.645764 1.493107 2.603403 3.912433 3.076283 0.000000 1.359518 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4.434762 3.442976 3.165891 2.620086 3.808098 1.773614 0.000000 7.914091 7.277596 5.557630 4.529464 5.808904 6.576483 5.582910 3.207654 6.966510 2.155279 2.812081 1.096399 9.202011 10.139555 9.852384 10.627788 10.641308 11.744356 10.542203 13.024176 4.803289 5.897701 6.850579 6.397731 7.529223 5.127245 6.653564 5.349758 3.434375 2.632941 3.154695 3.815254 1.772688 1.757991 0.000000 2.078468 2.290062 5.043058 4.955657 3.921078 5.093080 6.252307 6.109050 2.472489 7.363524 7.911401 8.546832 1.091459 2.148871 2.093615 3.479684 2.523217 4.017874 3.190304 4.749676 4.754348 4.332195 4.491892 6.130234 5.117728 6.529303 6.296207 7.143145 6.060713 8.494370 8.703456 7.255296 8.381147 9.296889 9.116396 0.000000 2.666769 4.368565 4.829017 5.632943 4.160227 5.004547 5.196977 6.680432 3.619665 7.830649 8.313796 8.972994 2.777091 2.143255 3.288798 1.094247 3.255612 3.945892 4.074560 5.192509 6.066475 4.015937 5.147945 6.016176 4.387688 5.466286 4.607717 6.183640 6.671860 9.234153 8.695014 7.670788 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4.627448 5.824957 5.353405 4.701313 2.643941 3.079302 2.524746 7.285249 1.766513 0.000000 6.846200 6.743555 8.604307 9.327266 8.337017 7.721230 9.504162 10.774620 7.150590 11.796279 11.767277 13.217595 5.819284 4.531831 6.569593 4.983717 3.467970 2.184067 7.319656 1.093483 9.082058 8.859116 7.228591 8.451569 7.057678 10.232122 9.016205 10.139693 11.084947 12.385100 12.318805 10.791955 13.337555 13.745326 13.822058 5.804991 5.896876 5.438829 4.398249 3.826878 2.507129 2.489384 8.080597 1.771856 1.768542 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:-.9757,1.2181,.1699;-.3347,-.155,-1.5159;1.8972,-.9196,.5816;2.4665,-.0285,-.4955;1.2098,.4126,.2335;1.2551,-2.2325,.1768;2.5771,-.9673,1.937;3.7265,.7567,-.3368;-.0814,.4347,-.4895;4.9615,.2415,-.3477;5.2398,-1.2311,-.5047;6.1833,1.1118,-.2075;-2.3355,1.2588,-.3746;-3.1756,.183,.2943;-2.8415,2.6115,-.1578;-3.3791,.3531,1.7757;-3.6275,-.8246,-.4605;-4.4696,-1.9942,-.0406;-3.2961,3.711,.0083;-5.8287,-2.0116,-.762;2.2572,-.3786,-1.5042;1.3136,1.1914,.9799;.7761,-2.172,-.7996;2.0184,-3.0171,.1415;.5003,-2.5361,.9096;3.0341,-.0128,2.2017;1.8556,-1.2354,2.7148;3.3678,-1.7244,1.9357;3.6133,1.8333,-.2265;5.8528,-1.4117,-1.3955;5.8136,-1.6071,.3503;4.3288,-1.823,-.5928;5.9243,2.1666,-.0951;6.7778,.809,.6626;6.8359,1.0108,-1.0828;-2.2731,1.0623,-1.4464;-2.4123,.4458,2.2797;-3.9351,1.2726,1.9839;-3.9187,-.4814,2.2212;-3.3712,-.8111,-1.5186;-4.6285,-2.004,1.0399;-3.9279,-2.9173,-.2836;-3.6902,4.6876,.1511;-6.4141,-1.1237,-.5082;-5.6971,-2.0245,-1.848;-6.4092,-2.8954,-.4834; 0.6185608 0.1427689 0.1276251 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= 1.74D-06 NBF= 1014 NBsUse= 1012 1.00D-06 EigRej= 9.91D-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= 1095 1092 1095 1095 1095 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.203354485039 -852.253027488557 -0.049673003518 -852.253041413732 -0.000013925175 -852.253202384229 -0.000160970497 -852.253231751476 -0.000029367246 -852.253238307445 -0.000006555970 -852.253238825289 -0.000000517844 -852.253238861344 -0.000000036055 -852.253238863725 -0.000000002381 -852.253238864225 -0.000000000500 -852.253238864147 0.000000000078 -852.253238864 11 8.480858565200e+02 -5.032808394060e+03 1.806657900241e+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. PT24304.500S 2024-10-10T07:30:38.000 -19.16703 -19.10790 -10.29882 -10.25645 -10.20037 -10.18666 -10.18465 -10.18395 -10.18117 -10.18073 -10.17404 -10.17317 -10.17276 -10.16591 -10.16575 -10.16441 -10.16410 -10.16392 -10.16271 -10.15888 -1.10218 -1.01855 -0.88570 -0.83580 -0.81202 -0.79018 -0.75434 -0.74395 -0.72104 -0.69924 -0.69693 -0.69287 -0.68809 -0.64351 -0.61778 -0.57192 -0.55247 -0.54512 -0.53568 -0.52820 -0.50012 -0.49739 -0.49181 -0.46883 -0.46612 -0.45784 -0.45168 -0.44168 -0.43955 -0.43206 -0.42626 -0.41547 -0.41061 -0.40362 -0.39840 -0.39170 -0.38894 -0.38398 -0.37970 -0.37750 -0.37552 -0.37114 -0.36428 -0.35563 -0.35262 -0.34187 -0.33947 -0.31133 -0.30044 -0.29560 -0.29017 -0.28360 -0.27408 -0.25228 -0.23998 -0.01401 -0.00670 -0.00550 0.00174 0.00496 0.01365 0.01471 0.01606 0.02050 0.02506 0.02743 0.03125 0.03349 0.03662 0.03996 0.04199 0.04402 0.04922 0.05334 0.05506 0.06118 0.06185 0.06450 0.06679 0.07231 0.07616 0.08024 0.08092 0.08228 0.08543 0.09010 0.09638 0.09802 0.10013 0.10506 0.10807 0.10933 0.11063 0.11500 0.11966 0.12192 0.12521 0.12886 0.13104 0.13802 0.13947 0.14336 0.14620 0.14873 0.15172 0.15442 0.15754 0.16188 0.16268 0.16517 0.16604 0.17226 0.17353 0.17677 0.17864 0.17951 0.18267 0.18296 0.18668 0.18923 0.19271 0.19610 0.19666 0.20138 0.20560 0.20645 0.20819 0.21296 0.21426 0.21556 0.21882 0.22118 0.22426 0.22518 0.22711 0.23056 0.23169 0.23410 0.24184 0.24444 0.24767 0.25011 0.25379 0.25495 0.25968 0.26021 0.26513 0.26694 0.26916 0.27243 0.27315 0.27826 0.27842 0.28430 0.28678 0.29255 0.29849 0.30014 0.30402 0.30598 0.30986 0.31368 0.31527 0.31958 0.32621 0.32681 0.33236 0.33502 0.33653 0.34187 0.34403 0.34848 0.35126 0.35317 0.36114 0.36254 0.36505 0.37467 0.37642 0.38000 0.38327 0.38456 0.38815 0.39089 0.39249 0.39409 0.39916 0.40565 0.40763 0.41021 0.41676 0.41699 0.42171 0.42667 0.43293 0.43512 0.44087 0.44765 0.45080 0.45441 0.45545 0.45856 0.46230 0.46349 0.46583 0.46955 0.47851 0.48399 0.48959 0.49226 0.49992 0.50136 0.50507 0.51247 0.51669 0.51778 0.51926 0.52668 0.52859 0.53176 0.54168 0.54347 0.54556 0.55058 0.55325 0.55972 0.56218 0.56355 0.56815 0.57038 0.57071 0.57536 0.57905 0.58157 0.58207 0.58383 0.58833 0.59029 0.59539 0.59887 0.60276 0.60456 0.60509 0.60846 0.61553 0.61646 0.61961 0.62214 0.62693 0.62940 0.63328 0.63672 0.63678 0.64291 0.64685 0.64840 0.65228 0.65993 0.66140 0.66626 0.67175 0.67325 0.67793 0.68023 0.68460 0.68811 0.69186 0.69344 0.70039 0.70659 0.71025 0.71393 0.71777 0.72227 0.72506 0.72851 0.72861 0.73257 0.74477 0.74581 0.75025 0.75710 0.76028 0.76316 0.76718 0.77380 0.78222 0.78642 0.79285 0.79629 0.79725 0.81694 0.82362 0.82510 0.83186 0.83654 0.84410 0.84544 0.85538 0.85650 0.86353 0.86993 0.87198 0.87500 0.87716 0.88411 0.88836 0.89225 0.89635 0.89998 0.90907 0.91248 0.92044 0.92758 0.93105 0.93817 0.94987 0.95239 0.95664 0.96096 0.96543 0.97439 0.97934 0.98892 0.99209 0.99975 1.01245 1.01502 1.02371 1.02644 1.03452 1.03599 1.04295 1.04564 1.04729 1.05721 1.06916 1.07425 1.07664 1.08235 1.08455 1.09274 1.09688 1.10363 1.11080 1.11381 1.11641 1.12357 1.12654 1.12814 1.13006 1.13678 1.14055 1.14538 1.15123 1.15244 1.15813 1.16454 1.16693 1.16821 1.17081 1.17736 1.17934 1.18673 1.19264 1.19358 1.19780 1.20245 1.20704 1.21529 1.22068 1.22323 1.22972 1.23346 1.23854 1.24243 1.24380 1.25175 1.25466 1.26014 1.26415 1.26760 1.27089 1.27522 1.27750 1.28507 1.28948 1.29393 1.29795 1.30688 1.31087 1.31873 1.32190 1.32707 1.33182 1.33735 1.34408 1.34594 1.34836 1.35418 1.35735 1.35937 1.36602 1.37240 1.37612 1.37806 1.38213 1.39066 1.39466 1.39868 1.40381 1.41239 1.41457 1.42615 1.43255 1.43405 1.43701 1.44234 1.45045 1.45723 1.45907 1.46121 1.46624 1.46818 1.47182 1.47585 1.48150 1.49368 1.49818 1.50759 1.51490 1.52073 1.52366 1.52728 1.53128 1.53408 1.53773 1.54597 1.55196 1.55679 1.56358 1.56791 1.57349 1.58702 1.58864 1.59435 1.59665 1.60445 1.60795 1.62290 1.62507 1.62798 1.63527 1.64214 1.65299 1.65702 1.65928 1.66915 1.67983 1.68683 1.69402 1.70495 1.71288 1.71976 1.72692 1.73905 1.74547 1.75401 1.76857 1.78059 1.78629 1.78935 1.79879 1.80930 1.81423 1.82117 1.83040 1.83842 1.84583 1.86183 1.87190 1.87711 1.88321 1.88849 1.89406 1.90329 1.90530 1.92314 1.92704 1.93217 1.94006 1.94979 1.96507 1.96836 1.96875 1.98948 1.99840 2.00977 2.01337 2.01540 2.02897 2.03948 2.04671 2.05240 2.06413 2.07110 2.07808 2.08537 2.09375 2.10158 2.10531 2.11335 2.12394 2.13782 2.13995 2.15281 2.15882 2.16362 2.18218 2.18870 2.19083 2.19373 2.21738 2.22423 2.24178 2.24614 2.25456 2.26170 2.27988 2.29059 2.30254 2.30460 2.31550 2.32205 2.32886 2.34860 2.35487 2.36823 2.38214 2.39369 2.41017 2.42594 2.43967 2.44560 2.46575 2.48120 2.50096 2.52358 2.53557 2.55928 2.57565 2.58880 2.60725 2.61328 2.63075 2.64810 2.66647 2.67696 2.69439 2.70298 2.70688 2.71662 2.73020 2.76438 2.77153 2.78138 2.78970 2.79537 2.80529 2.80990 2.81296 2.82963 2.83550 2.84016 2.84355 2.85647 2.86301 2.86962 2.87245 2.88813 2.89446 2.89794 2.90328 2.91218 2.91583 2.92907 2.93192 2.93731 2.94780 2.95730 2.96308 2.96397 2.97042 2.97144 2.98100 2.98322 2.99150 2.99907 3.00642 3.01556 3.02008 3.02714 3.03000 3.03506 3.04137 3.04202 3.06071 3.06469 3.06839 3.07709 3.08007 3.08529 3.09101 3.10551 3.10748 3.11822 3.12440 3.13140 3.13630 3.13781 3.15062 3.15308 3.16784 3.16999 3.17817 3.18445 3.18774 3.19304 3.20401 3.20698 3.21278 3.22035 3.22493 3.23213 3.24383 3.24813 3.25366 3.25934 3.26340 3.26868 3.27358 3.27957 3.28690 3.28896 3.29402 3.30698 3.30798 3.31866 3.32036 3.32632 3.34222 3.34867 3.35194 3.35959 3.36558 3.36798 3.37717 3.38471 3.39337 3.40252 3.40935 3.41950 3.42562 3.43687 3.44373 3.45081 3.47188 3.48195 3.49234 3.51037 3.51971 3.52849 3.53915 3.55013 3.57133 3.57657 3.58195 3.60045 3.60492 3.60859 3.62296 3.64167 3.64682 3.65357 3.67522 3.67742 3.67961 3.69463 3.69783 3.70526 3.70773 3.72989 3.74336 3.75351 3.76120 3.76794 3.77061 3.78444 3.79666 3.80447 3.81041 3.82126 3.82928 3.84310 3.85961 3.86676 3.87563 3.88097 3.89128 3.89919 3.90603 3.90955 3.92438 3.93329 3.94414 3.95979 3.96810 3.99289 4.00321 4.00983 4.01514 4.02416 4.02642 4.04523 4.06944 4.07177 4.08869 4.09898 4.11012 4.15268 4.15513 4.16417 4.17723 4.19217 4.20704 4.22538 4.24697 4.25503 4.27252 4.28976 4.29195 4.29415 4.30767 4.31659 4.32355 4.32761 4.33191 4.33572 4.33861 4.34870 4.35264 4.35652 4.36166 4.37448 4.38142 4.38727 4.38982 4.39260 4.41060 4.41600 4.41684 4.42494 4.42619 4.43421 4.44440 4.44529 4.45122 4.45924 4.46878 4.47669 4.47795 4.48958 4.49349 4.51079 4.51893 4.52822 4.53794 4.54985 4.55267 4.56257 4.56516 4.57225 4.57852 4.58276 4.58815 4.59626 4.61381 4.62905 4.63622 4.63966 4.65011 4.66089 4.66253 4.67131 4.68904 4.69023 4.69783 4.70589 4.71338 4.73100 4.73608 4.74830 4.77856 4.78116 4.79381 4.79740 4.81100 4.84291 4.84979 4.88276 4.89500 4.94172 4.97211 4.99791 5.03620 5.09385 5.12375 5.13838 5.17370 5.18401 5.23249 5.28821 5.31441 5.33672 5.35989 5.42236 5.43626 5.45950 5.46223 5.49566 5.50718 5.53853 5.55273 5.55544 5.58330 5.61391 5.61985 5.64208 5.65823 5.71348 5.73498 5.73954 5.75461 5.76381 5.78009 5.78403 5.78888 5.79277 5.80078 5.81062 5.81314 5.81871 5.82844 5.84774 5.85251 5.86308 5.86769 5.88235 5.89206 5.91823 5.99603 6.02591 6.08737 6.09348 6.14093 6.18072 6.34330 6.37870 6.48133 6.63408 6.96437 7.01722 7.03053 7.06791 7.14642 7.14970 7.15732 7.16337 7.19187 7.20275 7.22018 7.22814 7.24296 7.25266 7.27252 7.28451 7.29781 7.30085 7.30306 7.32677 7.33623 7.35714 7.36704 7.37662 7.40402 7.41015 7.41576 7.42082 7.42903 7.44677 7.45342 7.45868 7.47558 7.48306 7.49127 7.50340 7.52578 7.58582 7.58835 7.60708 7.63294 7.64154 7.65433 7.67250 7.70916 7.71660 7.72862 7.75219 7.76444 7.77639 7.77963 7.80120 7.81488 7.84530 7.85255 7.92527 7.94941 7.95753 7.97909 7.99590 8.04249 8.05546 8.06498 8.07133 8.08297 8.08904 8.10101 8.10656 8.11210 8.13172 8.15024 8.15241 8.16657 8.19221 8.24898 8.27374 8.29323 8.31484 8.36959 8.42361 8.45499 8.49452 8.54559 8.56517 8.60368 8.61414 8.68121 8.70830 8.74690 8.76914 8.84753 9.06541 14.45393 14.46036 14.48791 14.50733 14.62374 14.71827 14.82437 14.97817 15.10486 15.23802 24.00784 24.20726 24.23413 24.33718 24.37469 24.44012 24.44828 24.48510 24.52173 24.54551 24.57285 24.68075 24.70244 24.75115 25.16787 25.74902 25.75098 27.04611 50.26000 50.52863 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 -0.440668 -0.728009 0.742775 0.056580 -0.371174 -0.448887 -0.454620 -0.586156 0.231639 0.426624 -0.631640 -0.469873 0.212223 0.423095 -0.091231 -0.681942 -0.389735 -0.046226 -0.068981 -0.582722 0.137009 0.113654 0.174323 0.141975 0.145263 0.138474 0.139845 0.135086 0.124388 0.151245 0.157139 0.174100 0.129202 0.153679 0.154906 0.178234 0.161886 0.163950 0.133620 0.136791 0.120128 0.149535 0.231226 0.154780 0.156022 0.142469 -0.00000 0.5901 -0.6154 1.6357 1.8445 -110.6792 -118.6727 -127.1802 -0.8970 -0.9766 0.0175 8.1649 0.1713 -8.3362 -0.8970 -0.9766 0.0175 30.1008 30.8308 0.9903 -26.0106 -4.7919 3.0485 -2.4691 -4.4584 2.5053 -1.4814 -9490.3221 -1709.3975 -746.3069 -16.2416 -62.9814 -138.6301 26.2710 -1.6057 4.1415 -1804.5190 -1743.8822 -459.5540 18.9847 -14.3195 10.1294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 APULGAR 2024-10-10T00:00:00.000 0 Single Point Empenthrin_EZ CONF129 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2532389 RMSD=5.571e-09 Dipole=0.2703569,0.4061204,-0.5372284 Quadrupole=6.0611498,-0.4737757,-5.5873741,-0.0758565,1.2068375,1.7488453 PG=C01 [X(C18H26O2)] 0 -1.0601275653 -1.0956385437 -0.6050986395 0 -0.3959059482 -0.3380113852 1.4254699479 0 1.9549752979 0.8574212885 -0.3094019899 0 2.4272124401 -0.3528658025 0.4591396657 0 1.1726507898 -0.4655466283 -0.3887805769 0 1.3826136941 2.0316610193 0.4609367553 0 2.6856860399 1.2593437992 -1.5766699984 0 3.6401414952 -1.1423811451 0.0919378415 0 -0.1429285186 -0.6107081649 0.2734675475 0 4.9039696304 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