Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 53 54 260 (5D, 7F) def2SVP 78 78 C1[X(C9H16BIN)] C1[X(C9H16BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 259.81847 0 2 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-2.0397,1.1543,-.3527;-2.8531,1.5833,.4402;-2.3035,1.3295,-1.5248;-.639,1.9411,-.0625;-.9238,3.3715,-.3229;-1.2518,3.4889,-1.3625;-1.7279,3.7059,.3432;-.2039,1.7852,1.3447;.0036,.7274,1.54;-1.0119,2.1214,2.0057;.4427,1.4923,-.971;.6626,.4366,-.7788;.1039,1.6042,-2.0079;-.018,3.9708,-.1467;1.3488,2.0917,-.7989;.706,2.3775,1.5221;2.8281,-.1753,1.3856;3.6982,.5249,.5778;3.8385,.065,-.7393;3.1168,-1.0491,-1.1747;2.2489,-1.7179,-.3094;2.0924,-1.278,1.013;4.2615,1.3909,.935;4.518,.5798,-1.4235;3.2304,-1.3996,-2.2025;1.4016,-1.785,1.6909;2.7142,.1688,2.3924;1.1403,-3.3683,-.9856; /usr/local/CompChem/Gaussian/g16/g16 Output=93_a_PhI.log chk=93_a_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 2 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -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/CompChem/Gaussian/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 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 17 18 18 19 19 20 20 21 21 22 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 27 19 23 20 24 21 25 22 28 26 1.2142 1.2141 1.6327 1.4815 1.4812 1.4822 1.0964 1.0964 1.1003 1.0955 1.0967 1.1001 1.0954 1.0965 1.0999 2.7163 2.8626 1.3784 1.377 1.07 1.4022 1.0931 1.397 1.0931 1.3962 1.0919 1.4023 2.1 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 18 22 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 4 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 27 27 19 23 23 20 24 24 21 25 25 20 28 22 28 28 17 26 21 26 26 115.7154 106.7589 106.7657 105.61 111.7248 111.7923 108.9728 108.9606 109.6421 109.1195 109.1889 109.8384 108.9076 109.8675 109.8967 109.0627 108.9025 109.8437 109.151 109.5426 110.3142 109.3147 108.857 109.8896 109.0459 109.4133 110.299 155.7835 141.9412 125.8384 117.0808 117.0808 116.553 122.434 121.0114 120.1753 119.7142 120.1102 120.664 119.7127 119.6232 82.875 105.039 120.2316 120.3353 119.4235 87.5129 110.5183 116.5376 122.7824 120.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 27 27 18 18 18 27 27 27 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 28 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 28 17 26 19 23 19 23 12 21 26 12 21 26 20 24 20 24 21 25 21 25 12 22 28 12 22 28 17 26 17 26 -62.0137 56.3264 179.6249 62.3183 -179.3416 -56.0431 -59.5083 59.4245 179.9977 -179.671 -60.7382 59.8349 60.7277 179.6605 -59.7663 63.475 -55.5508 -176.4613 179.7889 60.7631 -60.1474 -61.0336 179.9406 59.0301 -64.018 55.0012 175.8928 179.6364 -61.3444 59.5472 60.4514 179.4706 -59.6378 -131.9479 -80.2792 109.15 160.8188 -11.5669 40.1018 -35.2121 -154.7801 -18.8352 105.3878 0.0311 -179.5177 -179.9689 0.4823 -65.9247 -0.0969 -178.8373 114.0753 179.9031 1.1627 0.0138 -179.7736 179.5695 -0.2178 0.0123 179.8846 179.7987 -0.3289 75.5025 -0.0811 178.7896 -104.37 -179.9536 -1.0829 0.1183 178.8871 -178.7627 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 273 A 260 A 454 273 829.8514546073 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 56 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00064 0.00153 0.00235 0.00353 0.00585 0.00691 0.00992 0.01518 0.01966 0.02086 0.02218 0.02230 0.02283 0.02424 0.02466 0.02596 0.02760 0.02931 0.03626 0.04942 0.05306 0.05439 0.05682 0.05862 0.05899 0.06091 0.06097 0.06208 0.08621 0.11285 0.13154 0.13785 0.14486 0.15249 0.15321 0.15554 0.15901 0.15984 0.16004 0.16040 0.16046 0.16076 0.16137 0.16204 0.16234 0.16969 0.17032 0.17998 0.19776 0.21640 0.22783 0.23670 0.23812 0.24945 0.33636 0.33674 0.33698 0.34029 0.34071 0.34091 0.34158 0.34215 0.34428 0.34464 0.34524 0.34617 0.34780 0.34880 0.35364 0.37568 0.39461 0.40821 0.42338 0.44920 0.47882 0.51114 0.59208 -1.50386895e-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 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 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 2.30094 2.30039 3.05821 2.79831 2.79500 2.79401 2.07199 2.07214 2.08546 2.06984 2.07183 2.08190 2.07087 2.07183 2.08207 5.74176 5.44347 2.63129 2.63818 2.06139 2.63817 2.06304 2.63415 2.06417 2.64093 2.06224 2.63409 3.98639 2.06161 2.13804 1.92553 1.92278 1.90784 1.91883 1.90999 1.90886 1.91038 1.90789 1.89963 1.89881 1.93162 1.89772 1.91805 1.91750 1.90383 1.90047 1.92299 1.89769 1.91896 1.91953 1.89931 1.90149 1.92655 1.89899 1.91691 1.92018 2.62274 2.57054 2.10050 2.10643 2.07589 2.09194 2.09490 2.09627 2.10187 2.09829 2.08302 2.07935 2.09898 2.10485 2.15024 1.34988 2.11072 2.08404 2.08835 2.05152 1.21626 2.08192 2.08622 2.11477 -1.23923 0.85629 2.95197 1.17428 -3.01338 -0.91771 -1.02838 1.03686 -3.13796 -3.13001 -1.06477 1.04360 1.06337 3.12861 -1.04621 1.05792 -1.01065 -3.11725 -3.13036 1.08426 -1.02234 -1.03903 -3.10760 1.06898 -1.04884 1.01928 3.12953 -3.13927 -1.07115 1.03910 1.05352 3.12164 -1.05130 -0.90271 0.02923 -2.97240 -2.04046 1.20805 2.13998 -0.12351 -2.16605 0.00610 1.98810 0.01062 3.13952 -3.10177 0.02713 -1.70873 -0.00748 -3.12436 1.40417 3.10541 -0.01146 -0.00498 3.13560 -3.13388 0.00671 -0.00366 3.14045 3.13893 -0.00015 1.49643 0.00681 3.13551 -1.64768 -3.13730 -0.00861 -0.00128 3.11517 -3.12994 -0.01349 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00096 0.00190 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00054 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00038 -0.00001 0.00000 0.00001 0.00033 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00003 0.00003 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00005 0.00004 0.00004 0.00007 0.00005 0.00006 0.00007 0.00006 0.00006 0.00084 0.00000 0.00085 0.00001 0.00085 0.00001 -0.00154 -0.00131 -0.00054 -0.00062 0.00000 -0.00000 0.00004 0.00003 0.00021 0.00003 0.00007 0.00017 -0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00051 -0.00001 -0.00001 0.00052 0.00000 -0.00000 -0.00003 -0.00007 -0.00002 -0.00006 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -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 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00002 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00097 0.00189 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00054 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00034 -0.00001 -0.00001 0.00001 0.00030 0.00004 -0.00001 -0.00002 0.00003 0.00008 0.00008 0.00009 0.00007 0.00007 0.00008 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00011 0.00010 0.00010 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00087 0.00003 0.00087 0.00003 0.00087 0.00003 -0.00153 -0.00131 -0.00053 -0.00059 -0.00001 0.00000 0.00002 0.00002 0.00022 0.00003 0.00004 0.00020 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00050 0.00001 0.00002 0.00050 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 2.30094 2.30038 3.05819 2.79832 2.79500 2.79402 2.07199 2.07214 2.08546 2.06984 2.07183 2.08189 2.07087 2.07183 2.08207 5.74273 5.44536 2.63128 2.63818 2.06139 2.63819 2.06304 2.63414 2.06417 2.64094 2.06224 2.63412 3.98638 2.06161 2.13803 1.92553 1.92278 1.90784 1.91884 1.90999 1.90885 1.91037 1.90789 1.89963 1.89881 1.93161 1.89772 1.91806 1.91750 1.90383 1.90047 1.92299 1.89769 1.91896 1.91954 1.89933 1.90149 1.92654 1.89897 1.91691 1.92018 2.62263 2.56999 2.10051 2.10644 2.07587 2.09194 2.09491 2.09627 2.10187 2.09829 2.08303 2.07936 2.09898 2.10484 2.15020 1.34955 2.11072 2.08403 2.08837 2.05181 1.21629 2.08192 2.08620 2.11479 -1.23915 0.85637 2.95205 1.17435 -3.01331 -0.91763 -1.02831 1.03692 -3.13790 -3.12996 -1.06472 1.04364 1.06343 3.12867 -1.04615 1.05804 -1.01054 -3.11714 -3.13024 1.08437 -1.02223 -1.03892 -3.10750 1.06909 -1.04879 1.01932 3.12956 -3.13922 -1.07111 1.03914 1.05358 3.12169 -1.05125 -0.90184 0.02926 -2.97153 -2.04043 1.20892 2.14002 -0.12504 -2.16736 0.00557 1.98751 0.01061 3.13952 -3.10176 0.02715 -1.70851 -0.00746 -3.12431 1.40437 3.10542 -0.01144 -0.00500 3.13560 -3.13390 0.00670 -0.00364 3.14046 3.13894 -0.00014 1.49693 0.00682 3.13552 -1.64718 -3.13729 -0.00859 -0.00131 3.11513 -3.12998 -0.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001461 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.976504e-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 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 17 18 18 19 19 20 20 21 21 22 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 27 19 23 20 24 21 25 22 28 26 1.2176 1.2173 1.6183 1.4808 1.4791 1.4785 1.0964 1.0965 1.1036 1.0953 1.0964 1.1017 1.0959 1.0964 1.1018 3.0384 2.8806 1.3924 1.3961 1.0908 1.3961 1.0917 1.3939 1.0923 1.3975 1.0913 1.3939 2.1095 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 18 22 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 4 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 27 27 19 23 23 20 24 24 21 25 25 20 28 22 28 28 17 26 21 26 26 122.5008 110.3248 110.1671 109.3114 109.9408 109.4344 109.3694 109.4565 109.3142 108.8407 108.794 110.6734 108.7311 109.8964 109.8647 109.0813 108.8891 110.1794 108.7296 109.9485 109.9812 108.8227 108.9475 110.3832 108.8038 109.8306 110.0183 150.2722 147.2808 120.3499 120.6896 118.9399 119.8593 120.0291 120.1076 120.4285 120.223 119.3484 119.1381 120.2625 120.5992 123.1995 77.3426 120.9356 119.4065 119.6538 117.5434 69.6865 119.2855 119.5317 121.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 27 27 18 18 18 27 27 27 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 28 17 26 19 23 19 23 12 21 26 12 21 26 20 24 20 24 21 25 21 25 12 22 28 12 22 28 17 26 17 -71.0027 49.062 169.1353 67.2812 -172.6542 -52.5808 -58.9217 59.4076 -179.7917 -179.3364 -61.0071 59.7937 60.9267 179.256 -59.9433 60.6141 -57.9061 -178.6054 -179.3565 62.1233 -58.576 -59.5322 -178.0524 61.2483 -60.0939 58.4004 179.3087 -179.8668 -61.3726 59.5358 60.3624 178.8566 -60.235 -51.7213 1.6748 -170.3059 -116.9098 69.2159 122.612 -7.0768 -124.1058 0.3495 113.91 0.6082 179.8811 -177.7185 1.5543 -97.9029 -0.4288 -179.0124 80.4529 177.927 -0.6566 -0.2856 179.6569 -179.5578 0.3846 -0.2094 179.9343 179.8476 -0.0086 85.7394 0.3903 179.6512 -94.4049 -179.7539 -0.493 -0.0735 178.4862 -179.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0221030134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 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0.70989 0.71562 0.72361 0.72964 0.73081 0.73755 0.74256 0.74833 0.75349 0.75658 0.77084 0.77940 0.78238 0.79590 0.80299 0.80670 0.81133 0.81933 0.82934 0.84012 0.84886 0.87593 0.87736 0.90794 0.91649 0.93035 0.95537 0.95769 0.96830 0.97834 1.01788 1.05113 1.10816 1.13539 1.14938 1.17282 1.20003 1.20587 1.25274 1.29069 1.30393 1.30773 1.31436 1.33145 1.34460 1.35474 1.36792 1.37253 1.43370 1.49083 1.53369 1.53791 1.55106 1.57580 1.59729 1.59927 1.60839 1.62289 1.64377 1.71440 1.72692 1.73274 1.74951 1.77385 1.78446 1.80246 1.81663 1.81881 1.82658 1.83477 1.84902 1.85748 1.86254 1.86932 1.87646 1.89392 1.90536 1.92313 1.92719 1.94042 1.94292 1.95464 1.96562 1.98467 1.99815 2.02387 2.05056 2.05718 2.06611 2.08278 2.10036 2.10569 2.11178 2.13307 2.17267 2.19467 2.23071 2.23683 2.24987 2.26008 2.27404 2.32423 2.33392 2.34493 2.37133 2.37407 2.38189 2.40098 2.40909 2.42196 2.46873 2.49255 2.49718 2.51415 2.59734 2.65219 2.66760 2.69971 2.70967 2.71313 2.71400 2.72534 2.74454 2.78552 2.78808 2.79873 2.81380 2.87781 2.92122 2.95012 2.95603 2.95961 2.97051 2.98062 3.06474 3.09725 3.14291 3.15287 3.16674 3.20832 3.21096 3.30575 3.66849 18.79943 18.95872 19.39090 56.55474 2-A. -1.7931 6.2113 -0.6330 6.4959 -88.7270 -109.5056 -91.0273 -16.9746 0.1977 0.0752 7.6930 -13.0857 5.3927 -16.9746 0.1977 0.0752 77.6036 33.5587 -1.6076 83.1612 13.7133 -7.2031 37.8125 0.2016 -10.3163 -8.2240 -3302.1473 -1636.0271 -485.0412 -264.6244 19.6160 -369.3243 -9.4970 -1.6803 -0.3583 -959.3592 -661.7415 -338.3914 17.1436 5.9966 -55.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-1.0684,1.1064,.9764;-.7906,1.7118,1.9957;-2.1762,.6454,.7708;-.5554,1.9257,-.3215;-1.395,3.1319,-.5026;-2.4391,2.8212,-.6272;-1.3178,3.7544,.3968;.8545,2.3326,-.1363;1.4727,1.4367,-.0143;.932,2.9403,.773;-.6629,1.0663,-1.5198;-.0401,.1765,-1.3739;-1.7063,.7516,-1.6397;-1.0662,3.7065,-1.3856;-.3287,1.6136,-2.4158;1.2003,2.9122,-1.007;1.9899,-.74,1.6269;3.1551,-.0087,1.8423;4.0556,.1887,.7938;3.7991,-.3468,-.4673;2.6311,-1.0875,-.6674;1.723,-1.288,.371;3.3577,.4191,2.826;4.9687,.7661,.9547;4.5043,-.1899,-1.2852;.7983,-1.8448,.2127;1.2593,-.8713,2.4262;2.229,-1.8924,-2.5754; 0.000000 1.217607 0.000000 1.217312 2.134766 0.000000 1.618336 2.338898 2.336499 0.000000 2.529191 2.936599 2.900793 1.480804 0.000000 2.718535 3.290531 2.599494 2.107994 1.096448 0.000000 2.722098 2.646996 3.246910 2.107461 1.096531 1.782345 0.000000 2.537572 2.763502 3.585291 1.479051 2.415193 3.365574 2.650323 0.000000 2.747364 3.039435 3.815338 2.108674 3.366859 4.194542 3.650651 1.095314 0.000000 2.721419 2.443657 3.863546 2.107023 2.660564 3.652196 2.421894 1.096368 1.781274 0.000000 2.529295 3.576561 2.777454 1.478529 2.416066 2.651614 3.365714 2.412512 2.639057 3.363396 0.000000 2.728742 3.778111 3.063065 2.105342 3.365869 3.647823 4.191504 2.642091 2.392712 3.632120 1.095855 0.000000 2.716060 3.869977 2.458235 2.107311 2.656294 2.417727 3.648999 3.364141 3.635549 4.191888 1.096367 1.782540 0.000000 3.512753 3.935484 3.905406 2.136475 1.103576 1.801018 1.800736 2.671602 3.671297 3.039652 2.674131 3.676054 3.034037 0.000000 3.508765 4.436663 3.808539 2.129494 2.665035 3.018431 3.670392 2.667028 3.007227 3.676630 1.101786 1.798339 1.800825 2.446454 0.000000 3.513124 3.797485 4.438416 2.127325 2.652933 3.660243 3.003414 1.101691 1.799119 1.800340 2.672408 3.026069 3.676491 2.431299 2.451274 0.000000 3.631245 3.725364 4.473084 4.169009 5.566345 6.113806 5.714313 3.720092 2.774751 3.923389 4.494698 3.737085 5.153409 6.179520 5.221004 4.571648 0.000000 4.453287 4.307243 5.477093 4.710794 6.005467 6.738054 6.021392 3.832693 2.892530 3.844806 5.199688 4.537326 6.027891 6.483966 5.735846 4.524587 1.392420 0.000000 5.208757 5.220114 6.248500 5.051926 6.328670 7.150497 6.461015 3.963413 2.980261 4.162782 5.327979 4.633970 6.279959 6.584664 5.617287 4.337461 2.413183 1.396062 0.000000 5.281016 5.600833 6.182333 4.913930 6.251488 6.998292 6.614273 3.994950 2.966188 4.534723 4.797296 3.979335 5.734969 6.398710 4.967725 4.203132 2.795296 2.421405 1.393931 0.000000 4.604524 5.160967 5.308555 4.399110 5.834352 6.401979 6.337950 3.890457 2.853085 4.602699 4.026874 3.038409 4.810396 6.096546 4.371840 4.261503 2.407436 2.781517 2.406904 1.397522 0.000000 3.727145 4.237467 4.370478 3.999725 5.479063 5.933268 5.888295 3.757692 2.763151 4.320359 3.848393 2.880559 4.467916 5.984103 4.516014 4.451256 1.396064 2.419144 2.792918 2.428759 1.393902 0.000000 4.846038 4.423653 5.907505 5.242964 6.405239 7.162178 6.235792 4.324672 3.557545 4.056533 5.955707 5.407668 6.759961 6.936556 6.518641 5.055918 2.156878 1.091711 2.160988 3.409914 3.873218 3.407886 0.000000 6.046799 5.928557 7.148284 5.786968 6.943901 7.848635 6.982922 4.535561 3.689301 4.588641 6.158629 5.555015 7.161477 7.109408 6.335701 4.759778 3.404938 2.162714 1.092309 2.151441 3.395860 3.885220 2.493532 0.000000 6.152328 6.512820 7.039460 5.568201 6.815330 7.596716 7.230718 4.583074 3.667681 5.176491 5.322903 4.560030 6.291528 6.798730 5.280989 4.540627 3.886583 3.410918 2.160370 1.091290 2.167170 3.418283 4.311371 2.479280 0.000000 3.574548 4.283982 3.919150 4.041543 5.485398 5.740791 5.988500 4.192344 3.357789 4.819627 3.689345 2.702940 4.055288 6.070199 4.487710 4.927332 2.154207 3.403140 3.883666 3.422214 2.169603 1.090956 4.301769 4.975959 4.326370 0.000000 3.381039 3.325565 4.104008 4.320391 5.625712 6.052677 5.670651 4.122517 3.365785 4.167528 4.797952 4.150541 5.287728 6.394820 5.669321 5.109352 1.090842 2.163153 3.406977 3.885669 3.391014 2.147731 2.495647 4.313523 4.976894 2.461680 0.000000 5.699262 6.557667 6.086328 5.235504 6.532496 6.914051 7.300669 5.068484 4.267827 6.020714 4.269820 3.297427 4.832435 6.604637 4.342737 5.157759 4.364054 4.890993 4.361089 3.049280 2.109506 3.050016 5.982676 5.199550 3.120915 3.134184 5.196110 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-3.2889,-.116,1.3575;-4,.8646,1.2332;-3.4855,-.9627,2.2097;-3.043,-.8177,-.0799;-4.2965,-1.4651,-.5297;-4.5997,-2.2074,.2181;-5.0803,-.7022,-.6065;-2.6316,.198,-1.0733;-1.6983,.6656,-.7418;-3.4089,.9687,-1.1356;-1.9797,-1.8373,.0459;-1.0584,-1.3479,.3813;-2.2817,-2.5756,.7982;-4.1527,-1.9548,-1.5082;-1.8079,-2.3342,-.9224;-2.4872,-.2715,-2.0594;-.5453,2.2585,1.2159;-.5147,3.1507,.1473;.2862,2.878,-.9632;1.0613,1.7203,-1.0074;1.0295,.8383,.0762;.2308,1.0983,1.1886;-1.1252,4.0554,.1733;.3104,3.571,-1.8071;1.6856,1.5093,-1.8772;.1844,.4005,2.0259;-1.1942,2.4394,2.0739;2.1907,-.9218,.0135; 0.7136666 0.3402638 0.2609009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 28 MxSgA2= 28. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 28 MxSgA2= 28. 1 0.7524 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.26739 -0.00256 -0.00271 -0.00878 0.04827 0.00074 0.00073 0.01360 0.00005 0.00001 0.01286 0.00007 0.00000 0.00575 0.00039 0.00042 0.00006 -0.00004 0.00005 -0.00004 0.00014 0.00010 0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 383.53735 -11.44184 -12.10993 -2.83551 54.26929 3.32519 3.26588 15.29064 0.20757 0.02630 14.45162 0.31596 0.01614 25.69871 1.74379 1.86907 0.06648 -0.04151 0.05532 -0.04544 0.16010 0.11252 0.00983 -0.01789 0.00817 0.13385 -0.01822 0.00068 136.85566 -4.08273 -4.32112 -1.01178 19.36463 1.18651 1.16535 5.45608 0.07407 0.00938 5.15670 0.11274 0.00576 9.16994 0.62223 0.66693 0.02372 -0.01481 0.01974 -0.01622 0.05713 0.04015 0.00351 -0.00638 0.00292 0.04776 -0.00650 0.00024 127.93429 -3.81659 -4.03944 -0.94582 18.10229 1.10916 1.08938 5.10041 0.06924 0.00877 4.82054 0.10539 0.00538 8.57217 0.58167 0.62345 0.02217 -0.01385 0.01845 -0.01516 0.05340 0.03753 0.00328 -0.00597 0.00273 0.04465 -0.00608 0.00023 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 0.322124 0.022426 -0.001318 0.007254 0.012026 -0.000052 0.008148 0.000470 -0.005485 -0.000536 -0.006167 -0.002333 -0.004816 -0.000043 -0.002587 -0.002064 -0.000482 -0.000595 -0.000234 0.000055 0.000730 -0.000042 -0.000507 -0.000317 0.000201 0.000347 -0.000720 0.001961 -0.206400 -0.026436 -0.024900 -0.001141 -0.004600 -0.002309 -0.002250 0.006505 0.008153 0.000379 0.005876 0.007513 -0.000085 0.003005 0.004510 0.004754 0.001606 0.001337 0.000976 0.000633 0.000749 0.001276 0.001084 0.000646 0.000177 0.000465 0.001347 -0.000654 -0.115724 0.004010 0.026218 -0.006113 -0.007426 0.002361 -0.005898 -0.006975 -0.002669 0.000157 0.000291 -0.005181 0.004901 -0.002962 -0.001923 -0.002690 -0.001124 -0.000741 -0.000742 -0.000688 -0.001480 -0.001234 -0.000577 -0.000329 -0.000378 -0.000812 -0.000627 -0.001307 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 0.004473 0.016770 -0.000570 -0.013873 -0.013767 -0.003650 -0.004416 -0.009239 -0.000399 -0.004940 -0.001473 0.005606 0.000261 -0.003576 -0.000299 -0.002274 0.001315 0.000591 0.001019 0.001136 0.002173 0.001919 0.000295 0.000484 0.000889 0.001978 0.000670 0.001320 0.201926 -0.015176 0.010724 0.006500 0.009261 0.007227 -0.001697 -0.003193 0.001791 -0.004635 0.003601 -0.001838 -0.000085 0.001425 0.000301 -0.000255 0.000337 -0.000056 -0.000119 -0.000490 -0.000129 0.000472 0.000002 -0.000179 -0.000549 0.001216 0.000253 -0.000243 0.002010 -0.019040 0.026728 -0.005496 -0.005464 -0.002300 -0.000861 0.007176 0.008654 0.005646 -0.011540 -0.006910 -0.007376 -0.001504 -0.003157 0.001895 0.000597 -0.000122 -0.000399 -0.000608 -0.000092 0.000532 -0.000039 -0.000490 -0.000573 0.001216 0.000868 -0.000109 0.0 0.9998 -0.0222 -0.364 0.0207 0.9312 0.9314 0.0081 0.364 -0.2064 -0.1946 0.4011 -35.346 -33.322 68.669 -12.612 -11.89 24.503 -11.79 -11.115 22.905 1 B 11 -0.1656 0.9166 0.364 0.599 -0.1997 0.7754 0.7834 0.3465 -0.516 -0.037 -0.0028 0.0398 -19.756 -1.499 21.256 -7.05 -0.535 7.585 -6.59 -0.5 7.09 2 H 1 0.1364 0.9039 -0.4054 0.9638 -0.2157 -0.1568 0.2292 0.3694 0.9006 -0.037 -0.0029 0.0399 -19.728 -1.566 21.294 -7.039 -0.559 7.598 -6.581 -0.522 7.103 3 H 1 0.5432 0.8201 0.1799 -0.3541 0.0295 0.9347 0.7613 -0.5715 0.3064 -0.0115 -0.0087 0.0203 -0.445 -0.337 0.782 -0.159 -0.12 0.279 -0.148 -0.113 0.261 4 N 14 0.4426 0.8845 0.1475 -0.3589 0.024 0.9331 0.8218 -0.4659 0.3281 -0.0124 -0.0111 0.0235 -1.664 -1.493 3.157 -0.594 -0.533 1.127 -0.555 -0.498 1.053 5 C 13 0.77 0.3678 -0.5213 -0.0915 0.8723 0.4803 0.6315 -0.3221 0.7053 -0.0067 -0.0032 0.0099 -3.569 -1.703 5.272 -1.273 -0.608 1.881 -1.19 -0.568 1.759 6 H 1 0.2186 0.3909 0.8941 0.2679 0.857 -0.4402 0.9383 -0.3358 -0.0826 -0.0067 -0.0032 0.0099 -3.569 -1.701 5.27 -1.273 -0.607 1.881 -1.19 -0.568 1.758 7 H 1 -0.1252 -0.4499 0.8843 0.8344 0.4344 0.3392 -0.5367 0.7803 0.321 -0.0102 -0.0056 0.0158 -1.365 -0.757 2.122 -0.487 -0.27 0.757 -0.455 -0.252 0.708 8 C 13 -0.506 -0.4073 0.7603 0.8621 -0.2678 0.4302 0.0284 0.8731 0.4866 -0.0085 -0.0045 0.013 -4.533 -2.384 6.917 -1.618 -0.85 2.468 -1.512 -0.795 2.307 9 H 1 0.1782 0.761 -0.6238 0.8265 0.2282 0.5145 -0.5339 0.6073 0.5883 -0.0054 -0.0048 0.0102 -2.884 -2.553 5.438 -1.029 -0.911 1.94 -0.962 -0.852 1.814 10 H 1 -0.5034 0.4788 0.7193 0.85 0.4241 0.3125 -0.1555 0.7687 -0.6205 -0.0099 -0.0056 0.0155 -1.33 -0.748 2.078 -0.475 -0.267 0.742 -0.444 -0.25 0.693 11 C 13 -0.137 0.4371 0.8889 0.9222 -0.2712 0.2755 0.3615 0.8575 -0.366 -0.0083 -0.0045 0.0128 -4.426 -2.417 6.843 -1.579 -0.862 2.442 -1.476 -0.806 2.283 12 H 1 -0.2601 0.7866 0.5599 0.9655 0.2031 0.1633 -0.0147 -0.5831 0.8123 -0.0054 -0.0048 0.0102 -2.893 -2.548 5.441 -1.032 -0.909 1.941 -0.965 -0.85 1.815 13 H 1 -0.3635 0.0154 0.9315 0.7553 0.5901 0.285 -0.5453 0.8072 -0.2261 -0.0035 -0.0023 0.0058 -1.89 -1.227 3.117 -0.674 -0.438 1.112 -0.631 -0.409 1.04 14 H 1 -0.2462 0.3569 0.9011 0.9681 0.135 0.211 -0.0464 0.9243 -0.3787 -0.0033 -0.0026 0.0058 -1.737 -1.368 3.105 -0.62 -0.488 1.108 -0.579 -0.456 1.036 15 H 1 -0.4204 -0.3195 0.8493 0.8644 0.1434 0.4818 -0.2757 0.9367 0.2159 -0.0033 -0.0026 0.0059 -1.748 -1.378 3.127 -0.624 -0.492 1.116 -0.583 -0.46 1.043 16 H 1 -0.3229 -0.0484 0.9452 0.8436 -0.4675 0.2643 0.429 0.8827 0.1918 -0.0013 -0.0011 0.0024 -0.17 -0.148 0.319 -0.061 -0.053 0.114 -0.057 -0.049 0.106 17 C 13 0.7786 -0.1829 0.6003 -0.566 0.2085 0.7976 0.271 0.9608 -0.0588 -8.0E-4 -7.0E-4 0.0015 -0.104 -0.098 0.203 -0.037 -0.035 0.072 -0.035 -0.033 0.068 18 C 13 -0.5624 0.4517 0.6926 0.6719 -0.2386 0.7011 0.482 0.8597 -0.1693 -9.0E-4 -7.0E-4 0.0016 -0.122 -0.097 0.218 -0.043 -0.035 0.078 -0.041 -0.032 0.073 19 C 13 0.2753 0.1673 0.9467 0.762 -0.6384 -0.1088 0.5861 0.7513 -0.3033 -9.0E-4 -8.0E-4 0.0018 -0.126 -0.111 0.237 -0.045 -0.04 0.084 -0.042 -0.037 0.079 20 C 13 0.2952 -0.2476 0.9228 -0.6446 0.6613 0.3836 0.7053 0.7081 -0.0356 -0.0015 -0.0014 0.0029 -0.201 -0.191 0.392 -0.072 -0.068 0.14 -0.067 -0.064 0.131 21 C 13 0.7216 -0.3951 -0.5685 0.3859 -0.4522 0.8041 0.5748 0.7996 0.1739 -0.0015 -0.0013 0.0028 -0.196 -0.175 0.372 -0.07 -0.063 0.133 -0.066 -0.058 0.124 22 C 13 -0.3889 0.0905 0.9168 0.9042 -0.1533 0.3987 0.1767 0.984 -0.0222 -6.0E-4 -6.0E-4 0.0011 -0.31 -0.297 0.607 -0.111 -0.106 0.217 -0.104 -0.099 0.203 23 H 1 -0.4798 0.4938 0.7252 0.8027 -0.0866 0.5901 0.3542 0.8653 -0.3548 -5.0E-4 -5.0E-4 0.001 -0.29 -0.267 0.557 -0.103 -0.095 0.199 -0.097 -0.089 0.186 24 H 1 -0.0859 0.5873 0.8048 0.7562 -0.4875 0.4365 0.6487 0.646 -0.4023 -7.0E-4 -7.0E-4 0.0014 -0.394 -0.368 0.761 -0.14 -0.131 0.272 -0.131 -0.123 0.254 25 H 1 0.7359 -0.374 -0.5645 0.2211 -0.6552 0.7223 0.64 0.6564 0.3995 -0.0016 -0.0015 0.0031 -0.849 -0.823 1.672 -0.303 -0.294 0.597 -0.283 -0.275 0.558 26 H 1 -0.0076 -0.3509 0.9364 0.9638 -0.2521 -0.0866 0.2665 0.9018 0.3401 -0.001 -9.0E-4 0.0019 -0.509 -0.49 0.999 -0.182 -0.175 0.357 -0.17 -0.163 0.333 27 H 1 -7.05441761e-01 2.44372412e+00 -2.49028100e-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 5 1 1 7 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 53 0.003480540 0.004321381 0.000405524 -0.002245556 -0.003438524 0.005022027 0.000411836 -0.004760145 -0.004264295 -0.000513900 0.004299724 -0.000628720 0.003153843 0.000646321 0.000882050 -0.000008805 -0.000339412 0.000458964 0.000141267 -0.000400828 -0.000309736 -0.002593312 -0.001210712 -0.004162497 -0.000825669 -0.000714592 -0.000493833 0.000054939 -0.000138848 -0.000128271 -0.003910449 -0.000463824 0.002186067 -0.000956611 -0.000605019 0.000046372 -0.000042427 -0.000189702 0.000234716 0.001499276 0.002507179 0.000063001 0.001024171 0.000281653 -0.000361940 0.000842775 0.000509543 0.000788326 -0.000917431 0.009600508 0.024017791 0.003510996 -0.007853715 -0.024504209 0.001729303 0.004043239 0.004718366 0.001518572 -0.000163977 -0.003866256 -0.001824212 0.000261675 0.004765650 -0.000875839 -0.010188455 -0.022251177 -0.001959303 -0.001715712 0.000906124 -0.000806655 -0.001559398 -0.001392704 0.000282070 0.000401985 0.000088470 0.002302506 0.002105813 0.000939792 -0.002530777 0.005299643 0.017870196 0.000058851 -0.000535803 -0.001029799 0.024504209 0.005577029 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7527 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7529 0.7528 0.7529 0.7529 0.7529 0.7530 0.7531 0.7531 0.7530 0.7530 0.7530 0.7531 0.7532 0.7531 0.7531 0.7531 0.7531 0.7531 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 open 1 1 1 -729.447616170998 -729.447616844032 -0.000000673035 -729.447616889663 -0.000000045631 -729.447616891593 -0.000000001930 -729.447616892321 -0.000000000728 -729.447616892442 -0.000000000121 -729.447616892471 -0.000000000029 -729.447616892472 -0.000000000001 -729.447616892 8 0.7530 5.400337439224e+02 -3.307735899605e+03 1.198025249083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572707966 LenY= 1572632996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7530 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.20654 -0.00576 -0.00546 -0.02159 0.05581 0.00055 0.00058 0.01230 0.00012 -0.00002 0.01753 0.00017 0.00003 0.00531 0.00095 0.00055 0.00913 0.00163 -0.00021 0.00107 0.00053 0.00788 -0.00015 -0.00001 -0.00010 0.00031 0.00045 0.00000 296.25589 -25.75412 -24.41038 -6.97554 62.73640 2.47728 2.60530 13.83006 0.52026 -0.09405 19.70931 0.76797 0.15522 23.71888 4.26476 2.44093 10.26723 1.83375 -0.23335 1.20749 0.60104 8.86276 -0.67126 -0.05676 -0.46710 1.39246 2.01229 0.00002 105.71147 -9.18971 -8.71023 -2.48905 22.38591 0.88396 0.92963 4.93491 0.18564 -0.03356 7.03277 0.27403 0.05539 8.46348 1.52177 0.87098 3.66360 0.65433 -0.08326 0.43086 0.21447 3.16245 -0.23952 -0.02025 -0.16667 0.49686 0.71803 0.00001 98.82033 -8.59065 -8.14243 -2.32679 20.92661 0.82633 0.86903 4.61321 0.17354 -0.03137 6.57432 0.25617 0.05178 7.91177 1.42257 0.81421 3.42478 0.61167 -0.07784 0.40278 0.20049 2.95630 -0.22391 -0.01893 -0.15581 0.46447 0.67123 0.00001 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 0.325949 0.020000 -0.000772 0.003325 -0.000115 -0.002642 0.002985 -0.005762 -0.003382 -0.004146 -0.006569 0.003430 -0.004191 -0.002196 -0.001856 -0.002538 0.003100 0.003725 0.000290 0.003624 0.003517 0.007891 -0.000757 -0.000266 0.000725 0.008415 -0.000850 0.001711 -0.129669 0.017772 0.000153 0.000523 -0.001543 0.004733 -0.005096 -0.009522 -0.006387 -0.003523 0.011072 -0.000515 0.009129 -0.001147 0.000701 -0.002987 0.001226 -0.000599 -0.000265 -0.002212 -0.001853 -0.002096 0.002497 0.000229 -0.000966 -0.004845 0.004796 -0.000913 -0.196280 -0.037772 0.000619 -0.003848 0.001658 -0.002092 0.002111 0.015284 0.009769 0.007669 -0.004504 -0.002915 -0.004938 0.003343 0.001155 0.005525 -0.004326 -0.003126 -0.000024 -0.001412 -0.001664 -0.005795 -0.001740 0.000036 0.000241 -0.003570 -0.003946 -0.000798 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 0.205040 -0.019191 0.019928 0.005880 0.012015 0.006900 -0.000443 -0.000214 0.003354 -0.000685 -0.002234 -0.007883 -0.002908 0.001018 -0.001717 0.000118 0.005968 0.008404 0.001709 0.004930 0.003943 0.006512 0.000890 0.000681 0.000386 0.001569 0.007084 -0.000579 0.100157 0.010595 0.001171 0.008797 0.014636 0.001242 0.007303 0.002969 -0.007184 0.002698 -0.002536 -0.005412 -0.000700 0.001000 -0.001948 -0.001130 -0.006105 0.005178 -0.000385 0.002738 0.001000 -0.003981 -0.000178 -0.000626 -0.001325 0.002215 0.000401 -0.000625 0.033711 -0.002871 -0.034022 0.000878 0.012650 0.003476 0.002374 -0.002675 -0.003356 -0.005048 0.011268 0.007455 0.003262 0.004161 0.004224 0.000891 -0.003574 0.002167 -0.000285 0.001964 0.002206 -0.002882 -0.001083 -0.000966 0.000055 -0.000906 0.002613 0.000146 -0.3056 0.3829 0.8718 -0.2425 0.8541 -0.4601 0.9207 0.3521 0.1682 -0.2166 -0.2061 0.4226 -37.083 -35.28 72.363 -13.232 -12.589 25.821 -12.37 -11.768 24.138 1 B 11 -0.1781 -0.0103 0.984 0.6568 0.7433 0.1266 0.7327 -0.6688 0.1256 -0.0397 3.0E-4 0.0393 -21.16 0.173 20.987 -7.551 0.062 7.489 -7.058 0.058 7.001 2 H 1 -0.3774 0.7027 0.6032 0.8627 0.0299 0.5049 0.3367 0.7109 -0.6175 -0.0398 6.0E-4 0.0391 -21.209 0.323 20.887 -7.568 0.115 7.453 -7.075 0.108 6.967 3 H 1 -0.596 0.2586 0.7602 -0.2138 0.8614 -0.4607 0.774 0.4372 0.4581 -0.0104 -0.0014 0.0119 -0.403 -0.054 0.457 -0.144 -0.019 0.163 -0.134 -0.018 0.152 4 N 14 0.7435 -0.0395 -0.6675 -0.3296 0.8469 -0.4173 0.5818 0.5303 0.6166 -0.0139 -0.0125 0.0263 -1.865 -1.671 3.536 -0.665 -0.596 1.262 -0.622 -0.557 1.179 5 C 13 0.8223 -0.5405 0.178 -0.3032 -0.1513 0.9408 0.4816 0.8276 0.2883 -0.0069 -0.0031 0.01 -3.686 -1.628 5.314 -1.315 -0.581 1.896 -1.23 -0.543 1.773 6 H 1 0.4162 0.7421 -0.5254 -0.5595 0.6645 0.4953 0.7167 0.0878 0.6918 -0.007 -0.003 0.01 -3.748 -1.576 5.324 -1.338 -0.562 1.9 -1.25 -0.526 1.776 7 H 1 -0.0276 0.9936 0.1092 0.9904 0.042 -0.1318 0.1356 -0.1045 0.9852 -0.0098 -0.0062 0.016 -1.316 -0.827 2.144 -0.47 -0.295 0.765 -0.439 -0.276 0.715 8 C 13 -0.6305 0.769 -0.1056 0.6591 0.6022 0.4505 -0.41 -0.2144 0.8865 -0.0087 -0.0052 0.0139 -4.629 -2.789 7.418 -1.652 -0.995 2.647 -1.544 -0.93 2.474 9 H 1 -0.3321 0.8569 0.3941 0.9239 0.3797 -0.0471 0.19 -0.3485 0.9178 -0.0056 -0.0046 0.0101 -2.977 -2.435 5.412 -1.062 -0.869 1.931 -0.993 -0.812 1.805 10 H 1 0.2984 -0.413 0.8605 0.9454 0.2515 -0.2072 -0.1308 0.8753 0.4655 -0.0108 -0.0066 0.0174 -1.448 -0.887 2.335 -0.517 -0.316 0.833 -0.483 -0.296 0.779 11 C 13 0.1417 0.7067 -0.6932 0.7362 0.3929 0.5511 0.6618 -0.5884 -0.4646 -0.0094 -0.0048 0.0142 -5.02 -2.576 7.596 -1.791 -0.919 2.711 -1.674 -0.859 2.534 12 H 1 0.0632 -0.2031 0.9771 0.9778 0.2088 -0.0199 -0.2 0.9566 0.2118 -0.0057 -0.0048 0.0105 -3.021 -2.56 5.58 -1.078 -0.913 1.991 -1.008 -0.854 1.861 13 H 1 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2.38473 2.40127 2.41741 2.42574 2.47402 2.49218 2.50183 2.51453 2.60407 2.66866 2.67890 2.68506 2.68881 2.70140 2.71916 2.73437 2.74652 2.78202 2.80439 2.81493 2.81806 2.89054 2.94210 2.95248 2.95918 2.96069 2.96359 2.98155 3.06056 3.09909 3.13942 3.15971 3.18695 3.20511 3.21817 3.27647 3.67462 18.82958 18.97462 19.37434 56.58711 -14.52642 -10.35372 -10.34547 -10.34102 -10.34030 -10.32026 -10.31708 -10.31651 -10.31206 -10.31147 -6.96394 -6.79312 -4.98665 -4.97112 -4.97094 -2.02063 -2.01567 -2.01556 -2.00233 -2.00233 -1.07520 -0.96742 -0.86608 -0.85134 -0.82788 -0.82647 -0.78393 -0.72598 -0.70637 -0.68578 -0.63194 -0.61188 -0.58851 -0.58791 -0.55484 -0.54237 -0.51871 -0.51228 -0.51139 -0.49377 -0.49131 -0.48064 -0.47620 -0.47381 -0.45974 -0.43995 -0.41752 -0.40114 -0.37931 -0.35679 -0.34415 -0.34350 -0.31533 0.03864 0.04093 0.04784 0.07685 0.11517 0.15072 0.16608 0.17515 0.17997 0.18414 0.18626 0.18918 0.20000 0.20416 0.21780 0.21951 0.22738 0.22888 0.23668 0.25793 0.25929 0.27147 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2.06790 2.07480 2.08232 2.09357 2.10447 2.12369 2.12742 2.16525 2.17878 2.22456 2.22715 2.24723 2.26408 2.28275 2.32749 2.34532 2.36360 2.37339 2.38319 2.38573 2.40137 2.41753 2.42588 2.47488 2.49283 2.50251 2.51491 2.60427 2.67596 2.68310 2.68719 2.69083 2.70238 2.71945 2.73805 2.74732 2.78270 2.80459 2.81668 2.81817 2.89068 2.94223 2.95296 2.95954 2.96176 2.96430 2.98237 3.06192 3.09924 3.14005 3.16041 3.18705 3.20521 3.21840 3.27659 3.67478 18.82959 18.97461 19.37434 56.58711 2-A. -1.72452228e-01 -3.63220046e-01 -1.68994539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4383 -0.9232 -4.2954 4.4153 -100.8561 -87.4317 -99.2660 3.8449 12.6149 -1.1099 -5.0048 8.4195 -3.4147 3.8449 12.6149 -1.1099 125.1001 -49.0463 -25.3170 23.9744 -48.7901 -59.1440 59.1061 -10.4573 -10.7050 -6.7498 -3150.5804 -1481.0138 -535.8038 -24.1383 233.0755 -128.3010 -27.0066 76.8675 2.6699 -731.2647 -680.0033 -333.6114 2.7515 3.0346 -32.5440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -729.4476169 0.753003 0. 0.750006 6.034E-9 2.952E-6 -2.9104879,6.2016807,-3.2911928,-0.2129305,9.7329669,-1.7013989 C01 [X(C9H16B1I1N1)] 0.6309165 1.2983918 -0.9662852 -0.000000055 0.000003747 -0.000004494 -0.000000601 0.000000634 -0.000001566 0.000000628 0.000000630 -0.000000659 -0.000001984 -0.000002844 0.000005994 -0.000000517 0.000001404 -0.000003569 -0.000000014 -0.000000106 -0.000000775 0.000000659 0.000000356 -0.000001122 0.000001675 0.000000267 -0.000000096 -0.000000295 0.000001454 -0.000001876 0.000000002 0.000000201 -0.000000431 0.000000187 -0.000001160 -0.000000699 -0.000001411 0.000000986 -0.000002086 0.000000427 -0.000000332 -0.000000346 0.000000828 -0.000000683 -0.000000574 0.000000922 -0.000000280 -0.000000061 0.000000367 -0.000000466 -0.000000555 0.000000308 0.000001300 0.000008341 -0.000004850 -0.000002876 0.000002687 0.000002121 -0.000000325 -0.000003754 0.000004076 0.000002294 0.000003316 0.000006372 -0.000000869 -0.000013448 -0.000008488 -0.000002878 0.000010247 -0.000000329 0.000000687 0.000001413 -0.000000700 0.000000018 0.000001387 -0.000000439 -0.000001200 0.000000216 -0.000001138 -0.000000109 0.000004244 0.000000596 0.000000650 -0.000002563 0.000001653 -0.000000500 0.000000829 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-1.0684,1.1064,.9764;-.7906,1.7118,1.9957;-2.1762,.6454,.7708;-.5554,1.9257,-.3215;-1.395,3.1319,-.5026;-2.4391,2.8212,-.6272;-1.3178,3.7544,.3968;.8545,2.3326,-.1363;1.4727,1.4367,-.0143;.932,2.9403,.773;-.6629,1.0663,-1.5198;-.0401,.1765,-1.3739;-1.7063,.7516,-1.6397;-1.0662,3.7065,-1.3856;-.3287,1.6136,-2.4158;1.2003,2.9122,-1.007;1.9899,-.74,1.6269;3.1551,-.0087,1.8423;4.0556,.1887,.7938;3.7991,-.3468,-.4673;2.631,-1.0875,-.6674;1.723,-1.288,.371;3.3577,.4191,2.826;4.9687,.7661,.9547;4.5043,-.1899,-1.2852;.7983,-1.8448,.2127;1.2593,-.8713,2.4262;2.229,-1.8924,-2.5754; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 78 C1[X(C9H16BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-1.0684,1.1064,.9764;-.7906,1.7118,1.9957;-2.1762,.6454,.7708;-.5554,1.9257,-.3215;-1.395,3.1319,-.5026;-2.4391,2.8212,-.6272;-1.3178,3.7544,.3968;.8545,2.3326,-.1363;1.4727,1.4367,-.0143;.932,2.9403,.773;-.6629,1.0663,-1.5198;-.0401,.1765,-1.3739;-1.7063,.7516,-1.6397;-1.0662,3.7065,-1.3856;-.3287,1.6136,-2.4158;1.2003,2.9122,-1.007;1.9899,-.74,1.6269;3.1551,-.0087,1.8423;4.0556,.1887,.7938;3.7991,-.3468,-.4673;2.6311,-1.0875,-.6674;1.723,-1.288,.371;3.3577,.4191,2.826;4.9687,.7661,.9547;4.5043,-.1899,-1.2852;.7983,-1.8448,.2127;1.2593,-.8713,2.4262;2.229,-1.8924,-2.5754; coments 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 2 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_a_PhI.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 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 17 18 18 19 19 20 20 21 21 22 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 27 19 23 20 24 21 25 22 28 26 1.2176 1.2173 1.6183 1.4808 1.4791 1.4785 1.0964 1.0965 1.1036 1.0953 1.0964 1.1017 1.0959 1.0964 1.1018 3.0384 2.8806 1.3924 1.3961 1.0908 1.3961 1.0917 1.3939 1.0923 1.3975 1.0913 1.3939 2.1095 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 18 22 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 4 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 27 27 19 23 23 20 24 24 21 25 25 20 28 22 28 28 17 26 21 26 26 122.5008 110.3248 110.1671 109.3114 109.9408 109.4344 109.3694 109.4565 109.3142 108.8407 108.794 110.6734 108.7311 109.8964 109.8647 109.0813 108.8891 110.1794 108.7296 109.9485 109.9812 108.8227 108.9475 110.3832 108.8038 109.8306 110.0183 150.2722 147.2808 120.3499 120.6896 118.9399 119.8593 120.0291 120.1076 120.4285 120.223 119.3484 119.1381 120.2625 120.5992 123.1995 77.3426 120.9356 119.4065 119.6538 117.5434 69.6865 119.2855 119.5317 121.1673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 27 27 18 18 18 27 27 27 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 28 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 28 17 26 19 23 19 23 12 21 26 12 21 26 20 24 20 24 21 25 21 25 12 22 28 12 22 28 17 26 17 26 -71.0027 49.062 169.1353 67.2812 -172.6542 -52.5808 -58.9217 59.4076 -179.7917 -179.3364 -61.0071 59.7937 60.9267 179.256 -59.9433 60.6141 -57.9061 -178.6054 -179.3565 62.1233 -58.576 -59.5322 -178.0524 61.2483 -60.0939 58.4004 179.3087 -179.8668 -61.3726 59.5358 60.3624 178.8566 -60.235 -51.7213 1.6748 -170.3059 -116.9098 69.2159 122.612 -7.0768 -124.1058 0.3495 113.91 0.6082 179.8811 -177.7185 1.5543 -97.9029 -0.4288 -179.0124 80.4529 177.927 -0.6566 -0.2856 179.6569 -179.5578 0.3846 -0.2094 179.9343 179.8476 -0.0086 85.7394 0.3903 179.6512 -94.4049 -179.7539 -0.493 -0.0735 178.4862 -179.3325 -0.7728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00065 0.00158 0.00254 0.00343 0.00428 0.00587 0.00941 0.01205 0.01500 0.01681 0.01789 0.01980 0.02060 0.02143 0.02395 0.02462 0.02527 0.02840 0.03006 0.04144 0.04277 0.04607 0.04659 0.04704 0.04743 0.04847 0.05072 0.05361 0.07626 0.08377 0.09381 0.10980 0.11327 0.11932 0.12183 0.12425 0.12601 0.12851 0.13200 0.13371 0.13619 0.13840 0.14502 0.16545 0.16727 0.17549 0.18046 0.18636 0.19090 0.19313 0.19829 0.22874 0.23003 0.24113 0.28703 0.32569 0.33122 0.33719 0.34087 0.34322 0.35423 0.35497 0.35549 0.35560 0.35787 0.36209 0.36354 0.36497 0.36667 0.36747 0.36911 0.37507 0.38752 0.42900 0.47683 0.48978 0.52409 Angle between quadratic step and forces= 84.07 degrees. 1 2 0.00041261 0.00000016 0.00000009 0.00000001 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 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 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 2.30094 2.30039 3.05821 2.79831 2.79500 2.79401 2.07199 2.07214 2.08546 2.06984 2.07183 2.08190 2.07087 2.07183 2.08207 5.74176 5.44347 2.63129 2.63818 2.06139 2.63817 2.06304 2.63415 2.06417 2.64093 2.06224 2.63409 3.98639 2.06161 2.13804 1.92553 1.92278 1.90784 1.91883 1.90999 1.90886 1.91038 1.90789 1.89963 1.89881 1.93162 1.89772 1.91805 1.91750 1.90383 1.90047 1.92299 1.89769 1.91896 1.91953 1.89931 1.90149 1.92655 1.89899 1.91691 1.92018 2.62274 2.57054 2.10050 2.10643 2.07589 2.09194 2.09490 2.09627 2.10187 2.09829 2.08302 2.07935 2.09898 2.10485 2.15024 1.34988 2.11072 2.08404 2.08835 2.05152 1.21626 2.08192 2.08622 2.11477 -1.23923 0.85629 2.95197 1.17428 -3.01338 -0.91771 -1.02838 1.03686 -3.13796 -3.13001 -1.06477 1.04360 1.06337 3.12861 -1.04621 1.05792 -1.01065 -3.11725 -3.13036 1.08426 -1.02234 -1.03903 -3.10760 1.06898 -1.04884 1.01928 3.12953 -3.13927 -1.07115 1.03910 1.05352 3.12164 -1.05130 -0.90271 0.02923 -2.97240 -2.04046 1.20805 2.13998 -0.12351 -2.16605 0.00610 1.98810 0.01062 3.13952 -3.10177 0.02713 -1.70873 -0.00748 -3.12436 1.40417 3.10541 -0.01146 -0.00498 3.13560 -3.13388 0.00671 -0.00366 3.14045 3.13893 -0.00015 1.49643 0.00681 3.13551 -1.64768 -3.13730 -0.00861 -0.00128 3.11517 -3.12994 -0.01349 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00080 0.00173 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00048 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 -0.00029 -0.00001 -0.00001 0.00002 0.00027 0.00009 -0.00000 -0.00002 0.00003 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00007 0.00007 0.00006 0.00006 0.00005 0.00005 0.00007 0.00007 0.00006 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 0.00012 0.00011 0.00011 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00005 0.00005 0.00004 0.00084 0.00012 0.00084 0.00012 0.00084 0.00012 -0.00143 -0.00123 -0.00058 -0.00061 -0.00000 0.00000 0.00001 0.00002 0.00025 0.00003 0.00002 0.00024 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00048 0.00001 0.00003 0.00048 0.00001 0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00080 0.00173 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00048 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 -0.00029 -0.00001 -0.00001 0.00002 0.00027 0.00009 -0.00000 -0.00002 0.00003 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00007 0.00007 0.00006 0.00006 0.00005 0.00005 0.00007 0.00007 0.00006 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 0.00012 0.00011 0.00011 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00005 0.00005 0.00004 0.00084 0.00012 0.00084 0.00012 0.00084 0.00012 -0.00143 -0.00123 -0.00058 -0.00062 -0.00000 0.00000 0.00001 0.00002 0.00025 0.00003 0.00002 0.00024 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00048 0.00001 0.00003 0.00048 0.00001 0.00003 -0.00003 -0.00003 -0.00005 -0.00005 2.30094 2.30038 3.05817 2.79832 2.79501 2.79402 2.07199 2.07214 2.08545 2.06984 2.07183 2.08189 2.07087 2.07183 2.08207 5.74256 5.44520 2.63128 2.63818 2.06138 2.63819 2.06304 2.63414 2.06416 2.64095 2.06224 2.63413 3.98638 2.06161 2.13804 1.92553 1.92279 1.90784 1.91884 1.91000 1.90885 1.91037 1.90789 1.89963 1.89881 1.93161 1.89772 1.91806 1.91750 1.90383 1.90047 1.92299 1.89770 1.91895 1.91954 1.89933 1.90149 1.92654 1.89898 1.91691 1.92018 2.62268 2.57005 2.10051 2.10644 2.07587 2.09194 2.09491 2.09626 2.10187 2.09828 2.08303 2.07936 2.09898 2.10484 2.15016 1.34959 2.11071 2.08403 2.08837 2.05179 1.21635 2.08192 2.08620 2.11480 -1.23916 0.85637 2.95205 1.17436 -3.01330 -0.91761 -1.02831 1.03693 -3.13790 -3.12995 -1.06472 1.04364 1.06344 3.12867 -1.04615 1.05805 -1.01053 -3.11713 -3.13022 1.08438 -1.02222 -1.03891 -3.10749 1.06909 -1.04881 1.01930 3.12955 -3.13924 -1.07112 1.03912 1.05357 3.12168 -1.05126 -0.90187 0.02935 -2.97156 -2.04034 1.20888 2.14010 -0.12494 -2.16728 0.00552 1.98749 0.01062 3.13952 -3.10176 0.02715 -1.70848 -0.00746 -3.12433 1.40441 3.10543 -0.01145 -0.00500 3.13559 -3.13390 0.00670 -0.00364 3.14046 3.13894 -0.00014 1.49691 0.00683 3.13554 -1.64720 -3.13728 -0.00857 -0.00132 3.11514 -3.13000 -0.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001339 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.812539e-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 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 17 18 18 19 19 20 20 21 21 22 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 27 19 23 20 24 21 25 22 28 26 1.2176 1.2173 1.6183 1.4808 1.4791 1.4785 1.0964 1.0965 1.1036 1.0953 1.0964 1.1017 1.0959 1.0964 1.1018 3.0384 2.8806 1.3924 1.3961 1.0908 1.3961 1.0917 1.3939 1.0923 1.3975 1.0913 1.3939 2.1095 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 18 22 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 4 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 27 27 19 23 23 20 24 24 21 25 25 20 28 22 28 28 17 26 21 26 26 122.5008 110.3248 110.1671 109.3114 109.9408 109.4344 109.3694 109.4565 109.3142 108.8407 108.794 110.6734 108.7311 109.8964 109.8647 109.0813 108.8891 110.1794 108.7296 109.9485 109.9812 108.8227 108.9475 110.3832 108.8038 109.8306 110.0183 150.2722 147.2808 120.3499 120.6896 118.9399 119.8593 120.0291 120.1076 120.4285 120.223 119.3484 119.1381 120.2625 120.5992 123.1995 77.3426 120.9356 119.4065 119.6538 117.5434 69.6865 119.2855 119.5317 121.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 3 3 3 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 27 27 18 18 18 27 27 27 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 28 17 26 19 23 19 23 12 21 26 12 21 26 20 24 20 24 21 25 21 25 12 22 28 12 22 28 17 26 17 -71.0027 49.062 169.1353 67.2812 -172.6542 -52.5808 -58.9217 59.4076 -179.7917 -179.3364 -61.0071 59.7937 60.9267 179.256 -59.9433 60.6141 -57.9061 -178.6054 -179.3565 62.1233 -58.576 -59.5322 -178.0524 61.2483 -60.0939 58.4004 179.3087 -179.8668 -61.3726 59.5358 60.3624 178.8566 -60.235 -51.7213 1.6748 -170.3059 -116.9098 69.2159 122.612 -7.0768 -124.1058 0.3495 113.91 0.6082 179.8811 -177.7185 1.5543 -97.9029 -0.4288 -179.0124 80.4529 177.927 -0.6566 -0.2856 179.6569 -179.5578 0.3846 -0.2094 179.9343 179.8476 -0.0086 85.7394 0.3903 179.6512 -94.4049 -179.7539 -0.493 -0.0735 178.4862 -179.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 273 A 260 A 260 454 273 54 53 840.2520593983 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227696907 0.000000 1.217607 0.000000 1.217312 2.134766 0.000000 1.618336 2.338898 2.336499 0.000000 2.529191 2.936599 2.900793 1.480804 0.000000 2.718535 3.290531 2.599494 2.107994 1.096448 0.000000 2.722098 2.646996 3.246910 2.107461 1.096531 1.782345 0.000000 2.537572 2.763502 3.585291 1.479051 2.415193 3.365574 2.650323 0.000000 2.747364 3.039435 3.815338 2.108674 3.366859 4.194542 3.650651 1.095314 0.000000 2.721419 2.443657 3.863546 2.107023 2.660564 3.652196 2.421894 1.096368 1.781274 0.000000 2.529295 3.576561 2.777454 1.478529 2.416066 2.651614 3.365714 2.412512 2.639057 3.363396 0.000000 2.728742 3.778111 3.063065 2.105342 3.365869 3.647823 4.191504 2.642091 2.392712 3.632120 1.095855 0.000000 2.716060 3.869977 2.458235 2.107311 2.656294 2.417727 3.648999 3.364141 3.635549 4.191888 1.096367 1.782540 0.000000 3.512753 3.935484 3.905406 2.136475 1.103576 1.801018 1.800736 2.671602 3.671297 3.039652 2.674131 3.676054 3.034037 0.000000 3.508765 4.436663 3.808539 2.129494 2.665035 3.018431 3.670392 2.667028 3.007227 3.676630 1.101786 1.798339 1.800825 2.446454 0.000000 3.513124 3.797485 4.438416 2.127325 2.652933 3.660243 3.003414 1.101691 1.799119 1.800340 2.672408 3.026069 3.676491 2.431299 2.451274 0.000000 3.631245 3.725364 4.473084 4.169009 5.566345 6.113806 5.714313 3.720092 2.774751 3.923389 4.494698 3.737085 5.153409 6.179520 5.221004 4.571648 0.000000 4.453287 4.307243 5.477093 4.710794 6.005467 6.738054 6.021392 3.832693 2.892530 3.844806 5.199688 4.537326 6.027891 6.483966 5.735846 4.524587 1.392420 0.000000 5.208757 5.220114 6.248500 5.051926 6.328670 7.150497 6.461015 3.963413 2.980261 4.162782 5.327979 4.633970 6.279959 6.584664 5.617287 4.337461 2.413183 1.396062 0.000000 5.281016 5.600833 6.182333 4.913930 6.251488 6.998292 6.614273 3.994950 2.966188 4.534723 4.797296 3.979335 5.734969 6.398710 4.967725 4.203132 2.795296 2.421405 1.393931 0.000000 4.604524 5.160967 5.308555 4.399110 5.834352 6.401979 6.337950 3.890457 2.853085 4.602699 4.026874 3.038409 4.810396 6.096546 4.371840 4.261503 2.407436 2.781517 2.406904 1.397522 0.000000 3.727145 4.237467 4.370478 3.999725 5.479063 5.933268 5.888295 3.757692 2.763151 4.320359 3.848393 2.880559 4.467916 5.984103 4.516014 4.451256 1.396064 2.419144 2.792918 2.428759 1.393902 0.000000 4.846038 4.423653 5.907505 5.242964 6.405239 7.162178 6.235792 4.324672 3.557545 4.056533 5.955707 5.407668 6.759961 6.936556 6.518641 5.055918 2.156878 1.091711 2.160988 3.409914 3.873218 3.407886 0.000000 6.046799 5.928557 7.148284 5.786968 6.943901 7.848635 6.982922 4.535561 3.689301 4.588641 6.158629 5.555015 7.161477 7.109408 6.335701 4.759778 3.404938 2.162714 1.092309 2.151441 3.395860 3.885220 2.493532 0.000000 6.152328 6.512820 7.039460 5.568201 6.815330 7.596716 7.230718 4.583074 3.667681 5.176491 5.322903 4.560030 6.291528 6.798730 5.280989 4.540627 3.886583 3.410918 2.160370 1.091290 2.167170 3.418283 4.311371 2.479280 0.000000 3.574548 4.283982 3.919150 4.041543 5.485398 5.740791 5.988500 4.192344 3.357789 4.819627 3.689345 2.702940 4.055288 6.070199 4.487710 4.927332 2.154207 3.403140 3.883666 3.422214 2.169603 1.090956 4.301769 4.975959 4.326370 0.000000 3.381039 3.325565 4.104008 4.320391 5.625712 6.052677 5.670651 4.122517 3.365785 4.167528 4.797952 4.150541 5.287728 6.394820 5.669321 5.109352 1.090842 2.163153 3.406977 3.885669 3.391014 2.147731 2.495647 4.313523 4.976894 2.461680 0.000000 5.699262 6.557667 6.086328 5.235504 6.532496 6.914051 7.300669 5.068484 4.267827 6.020714 4.269820 3.297427 4.832435 6.604637 4.342737 5.157759 4.364054 4.890993 4.361089 3.049280 2.109506 3.050016 5.982676 5.199550 3.120915 3.134184 5.196110 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-3.2889,-.116,1.3575;-4,.8646,1.2332;-3.4855,-.9627,2.2097;-3.043,-.8177,-.0799;-4.2965,-1.4651,-.5297;-4.5997,-2.2074,.2181;-5.0803,-.7022,-.6065;-2.6316,.198,-1.0733;-1.6983,.6656,-.7418;-3.4089,.9687,-1.1356;-1.9797,-1.8373,.0459;-1.0584,-1.3479,.3813;-2.2817,-2.5756,.7982;-4.1527,-1.9548,-1.5082;-1.8079,-2.3342,-.9224;-2.4872,-.2715,-2.0594;-.5453,2.2585,1.2159;-.5147,3.1507,.1473;.2862,2.878,-.9632;1.0613,1.7203,-1.0074;1.0295,.8383,.0762;.2308,1.0983,1.1886;-1.1252,4.0554,.1733;.3104,3.571,-1.8071;1.6856,1.5093,-1.8772;.1844,.4005,2.0259;-1.1942,2.4394,2.0739;2.1907,-.9218,.0135; 0.7136666 0.3402638 0.2609009 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -729.447616892477 -729.447616892 1 0.7530 5.400337440225e+02 -3.307735897179e+03 1.198025246557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572707966 LenY= 1572632996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7530 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 8408 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 1.45D+02 3.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 1.21D+01 1.00D+00. 84 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 3.34D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 8.18D-03 9.47D-03. 84 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 9.70D-05 1.53D-03. 84 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 1.31D-06 1.35D-04. 84 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 1.24D-08 1.36D-05. 40 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 1.09D-10 8.85D-07. 4 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 9.32D-13 9.05D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.15D-09 XBig12= 9.91D-15 9.88D-09. 1 vectors produced by pass 10 Test12= 2.54D-14 1.15D-09 XBig12= 7.88D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.544 -19.602 158.187 -15.250 -7.477 127.286 151.730 -27.952 174.355 -18.048 -10.087 155.760 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.20654 -0.00576 -0.00546 -0.02159 0.05581 0.00055 0.00058 0.01230 0.00012 -0.00002 0.01753 0.00017 0.00003 0.00531 0.00095 0.00055 0.00913 0.00163 -0.00021 0.00107 0.00053 0.00788 -0.00015 -0.00001 -0.00010 0.00031 0.00045 0.00000 296.25585 -25.75407 -24.41041 -6.97553 62.73637 2.47728 2.60530 13.83007 0.52026 -0.09405 19.70933 0.76796 0.15522 23.71887 4.26477 2.44093 10.26739 1.83361 -0.23318 1.20733 0.60124 8.86259 -0.67122 -0.05681 -0.46705 1.39250 2.01225 0.00002 105.71146 -9.18969 -8.71024 -2.48904 22.38590 0.88396 0.92964 4.93491 0.18564 -0.03356 7.03278 0.27403 0.05539 8.46348 1.52177 0.87098 3.66366 0.65428 -0.08321 0.43080 0.21454 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -729.4476169 0.753003 0. 0.750006 2.62E-9 2.959E-6 0.2357498 0.2505282 -729.1970887 -729.1961446 -729.2576239 -2.9104873,6.2016786,-3.2911914,-0.2129316,9.7329687,-1.7013952 C01 [X(C9H16B1I1N1)] 0.6309174 1.2983924 -0.9662852 0.0298583 0.3127574 -0.0183016 0.3030678 -0.0257996 -0.1089264 0.0034965 -0.1295563 0.3793461 -0.0989888 -0.0768948 -0.0047782 -0.0590876 -0.1701482 -0.1698303 0.0075805 -0.0479262 -0.2700838 -0.3499102 -0.1308315 0.0163941 -0.0396638 -0.0511265 0.0143443 -0.0931827 -0.0019607 -0.1483994 -0.4785487 -0.0337139 0.0163905 -0.0913436 -0.5056803 0.1305705 0.0692542 0.0617147 -0.5989336 0.1999749 -0.1563689 0.0122243 -0.1268182 0.3124638 -0.0873262 -0.0247421 -0.0447201 0.1345827 -0.0237782 0.0014764 -0.0200573 -0.0664083 0.0439507 -0.0143443 -0.0140977 0.000873 0.0827606 0.0694543 -0.0144446 -0.0370268 0.0168661 0.0370523 -0.0212248 -0.0071831 -0.0775403 -0.0054891 0.3428809 0.1122531 -0.0248487 0.1072762 0.10325 -0.0378419 0.0410135 -0.0247626 0.1386647 0.0323653 -0.0437856 -0.0044591 -0.0044216 0.0410278 -0.00594 0.0082282 -0.0207924 0.0516246 0.0399953 0.013499 0.0122453 -0.024888 0.0490807 -0.0438381 -0.021471 -0.0791292 -0.0026488 0.0857792 0.0624852 0.0182281 0.0106135 0.1852459 0.1151115 -0.0076321 0.0577837 0.325609 0.0630428 0.0318125 0.0011807 0.0184337 0.0074981 -0.0140683 -0.0423479 0.0350485 0.0472148 -0.0485687 -0.032646 -0.0372985 -0.0022592 0.0644116 -0.0219257 0.0241847 -0.0216953 0.0664422 0.0398687 -0.0274451 0.0690485 0.0419195 -0.061641 0.0879012 0.0061781 0.1590049 -0.0746042 0.0573599 -0.0443462 0.0592933 -0.0416115 -0.0029795 0.0941633 0.0231402 0.0166923 -0.0866164 -0.0026645 -0.0227048 0.0016717 -0.0567962 0.0124863 0.0614678 0.0578998 0.1067654 -0.0605187 0.0238592 0.0695486 -0.0197758 -0.0328995 -0.051439 0.0656282 -0.1142575 -0.0164289 0.0124656 -0.0617284 0.0158643 0.0148906 0.0753793 -0.1127237 0.0627567 -0.0230295 0.0543179 0.0440498 0.028071 0.0705177 -0.0504302 0.1088004 -0.0658602 -0.0058857 0.1226988 0.0080563 -0.0301095 -0.1223893 0.0407729 -0.0208216 -0.0964827 -0.1023447 -0.0620155 -0.2124437 -0.142312 -0.2717256 0.022033 0.0718379 0.1426316 0.1530823 0.016455 0.3546953 0.08769 0.4302565 0.7372167 -0.0402902 0.0152692 -0.1188003 0.0508006 -0.1329808 -0.1496247 0.1069487 -0.0873016 -0.3446805 0.0825594 -0.0241412 -0.014632 -0.030893 0.0815613 -0.0694226 -0.0220377 -0.0538278 -0.0361862 -0.0185035 -0.0783666 -0.0190783 -0.0930893 0.0629367 -0.0342865 -0.0127578 -0.0342331 0.0467591 0.0609676 -0.0161857 0.0430094 -0.0192424 0.1082746 -0.0005546 0.0690425 0.0071141 0.0205997 0.0464388 -0.0551132 -0.0138166 -0.0594485 0.118755 -0.0145762 -0.0364609 -0.0178757 0.0833105 0.058662 -0.0481025 0.0455271 -0.0282351 0.1037029 -0.027762 0.0509337 -0.0254495 0.0159301 -0.0378002 -0.0130036 -0.0486103 -0.0126509 -0.0654291 -0.0972448 -0.046646 -0.1121155 -0.2565802 147.090534|2.8483544|123.8397154|0.1574363|22.5944228|164.086797 -0.000000046 0.000003745 -0.000004499 -0.000000602 0.000000632 -0.000001565 0.000000621 0.000000629 -0.000000658 -0.000001972 -0.000002819 0.000006014 -0.000000510 0.000001407 -0.000003564 -0.000000020 -0.000000109 -0.000000776 0.000000659 0.000000352 -0.000001128 0.000001662 0.000000273 -0.000000104 -0.000000288 0.000001443 -0.000001875 0.000000001 0.000000201 -0.000000433 0.000000180 -0.000001149 -0.000000702 -0.000001398 0.000000967 -0.000002083 0.000000413 -0.000000339 -0.000000349 0.000000828 -0.000000683 -0.000000571 0.000000926 -0.000000275 -0.000000072 0.000000364 -0.000000469 -0.000000549 0.000000343 0.000001325 0.000008364 -0.000004831 -0.000002871 0.000002673 0.000002123 -0.000000324 -0.000003750 0.000004122 0.000002336 0.000003358 0.000006383 -0.000000882 -0.000013513 -0.000008492 -0.000002865 0.000010277 -0.000000334 0.000000677 0.000001402 -0.000000723 -0.000000003 0.000001382 -0.000000445 -0.000001204 0.000000218 -0.000001183 -0.000000133 0.000004237 0.000000577 0.000000646 -0.000002550 0.000001642 -0.000000507 0.000000817 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-1.0684,1.1064,.9764;-.7906,1.7118,1.9957;-2.1762,.6454,.7708;-.5554,1.9257,-.3215;-1.395,3.1319,-.5026;-2.4391,2.8212,-.6272;-1.3178,3.7544,.3968;.8545,2.3326,-.1363;1.4727,1.4367,-.0143;.932,2.9403,.773;-.6629,1.0663,-1.5198;-.0401,.1765,-1.3739;-1.7063,.7516,-1.6397;-1.0662,3.7065,-1.3856;-.3287,1.6136,-2.4158;1.2003,2.9122,-1.007;1.9899,-.74,1.6269;3.1551,-.0087,1.8423;4.0556,.1887,.7938;3.7991,-.3468,-.4673;2.631,-1.0875,-.6674;1.723,-1.288,.371;3.3577,.4191,2.826;4.9687,.7661,.9547;4.5043,-.1899,-1.2852;.7983,-1.8448,.2127;1.2593,-.8713,2.4262;2.229,-1.8924,-2.5754; Gaussian 16 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H16BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-1.0684,1.1064,.9764;-.7906,1.7118,1.9957;-2.1762,.6454,.7708;-.5554,1.9257,-.3215;-1.395,3.1319,-.5026;-2.4391,2.8212,-.6272;-1.3178,3.7544,.3968;.8545,2.3326,-.1363;1.4727,1.4367,-.0143;.932,2.9403,.773;-.6629,1.0663,-1.5198;-.0401,.1765,-1.3739;-1.7063,.7516,-1.6397;-1.0662,3.7065,-1.3856;-.3287,1.6136,-2.4158;1.2003,2.9122,-1.007;1.9899,-.74,1.6269;3.1551,-.0087,1.8423;4.0556,.1887,.7938;3.7991,-.3468,-.4673;2.6311,-1.0875,-.6674;1.723,-1.288,.371;3.3577,.4191,2.826;4.9687,.7661,.9547;4.5043,-.1899,-1.2852;.7983,-1.8448,.2127;1.2593,-.8713,2.4262;2.229,-1.8924,-2.5754; chk=93_a_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 2 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_a_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 695 A 615 A 615 942 695 54 53 840.2520593983 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227696907 0.000000 1.217607 0.000000 1.217312 2.134766 0.000000 1.618336 2.338898 2.336499 0.000000 2.529191 2.936599 2.900793 1.480804 0.000000 2.718535 3.290531 2.599494 2.107994 1.096448 0.000000 2.722098 2.646996 3.246910 2.107461 1.096531 1.782345 0.000000 2.537572 2.763502 3.585291 1.479051 2.415193 3.365574 2.650323 0.000000 2.747364 3.039435 3.815338 2.108674 3.366859 4.194542 3.650651 1.095314 0.000000 2.721419 2.443657 3.863546 2.107023 2.660564 3.652196 2.421894 1.096368 1.781274 0.000000 2.529295 3.576561 2.777454 1.478529 2.416066 2.651614 3.365714 2.412512 2.639057 3.363396 0.000000 2.728742 3.778111 3.063065 2.105342 3.365869 3.647823 4.191504 2.642091 2.392712 3.632120 1.095855 0.000000 2.716060 3.869977 2.458235 2.107311 2.656294 2.417727 3.648999 3.364141 3.635549 4.191888 1.096367 1.782540 0.000000 3.512753 3.935484 3.905406 2.136475 1.103576 1.801018 1.800736 2.671602 3.671297 3.039652 2.674131 3.676054 3.034037 0.000000 3.508765 4.436663 3.808539 2.129494 2.665035 3.018431 3.670392 2.667028 3.007227 3.676630 1.101786 1.798339 1.800825 2.446454 0.000000 3.513124 3.797485 4.438416 2.127325 2.652933 3.660243 3.003414 1.101691 1.799119 1.800340 2.672408 3.026069 3.676491 2.431299 2.451274 0.000000 3.631245 3.725364 4.473084 4.169009 5.566345 6.113806 5.714313 3.720092 2.774751 3.923389 4.494698 3.737085 5.153409 6.179520 5.221004 4.571648 0.000000 4.453287 4.307243 5.477093 4.710794 6.005467 6.738054 6.021392 3.832693 2.892530 3.844806 5.199688 4.537326 6.027891 6.483966 5.735846 4.524587 1.392420 0.000000 5.208757 5.220114 6.248500 5.051926 6.328670 7.150497 6.461015 3.963413 2.980261 4.162782 5.327979 4.633970 6.279959 6.584664 5.617287 4.337461 2.413183 1.396062 0.000000 5.281016 5.600833 6.182333 4.913930 6.251488 6.998292 6.614273 3.994950 2.966188 4.534723 4.797296 3.979335 5.734969 6.398710 4.967725 4.203132 2.795296 2.421405 1.393931 0.000000 4.604524 5.160967 5.308555 4.399110 5.834352 6.401979 6.337950 3.890457 2.853085 4.602699 4.026874 3.038409 4.810396 6.096546 4.371840 4.261503 2.407436 2.781517 2.406904 1.397522 0.000000 3.727145 4.237467 4.370478 3.999725 5.479063 5.933268 5.888295 3.757692 2.763151 4.320359 3.848393 2.880559 4.467916 5.984103 4.516014 4.451256 1.396064 2.419144 2.792918 2.428759 1.393902 0.000000 4.846038 4.423653 5.907505 5.242964 6.405239 7.162178 6.235792 4.324672 3.557545 4.056533 5.955707 5.407668 6.759961 6.936556 6.518641 5.055918 2.156878 1.091711 2.160988 3.409914 3.873218 3.407886 0.000000 6.046799 5.928557 7.148284 5.786968 6.943901 7.848635 6.982922 4.535561 3.689301 4.588641 6.158629 5.555015 7.161477 7.109408 6.335701 4.759778 3.404938 2.162714 1.092309 2.151441 3.395860 3.885220 2.493532 0.000000 6.152328 6.512820 7.039460 5.568201 6.815330 7.596716 7.230718 4.583074 3.667681 5.176491 5.322903 4.560030 6.291528 6.798730 5.280989 4.540627 3.886583 3.410918 2.160370 1.091290 2.167170 3.418283 4.311371 2.479280 0.000000 3.574548 4.283982 3.919150 4.041543 5.485398 5.740791 5.988500 4.192344 3.357789 4.819627 3.689345 2.702940 4.055288 6.070199 4.487710 4.927332 2.154207 3.403140 3.883666 3.422214 2.169603 1.090956 4.301769 4.975959 4.326370 0.000000 3.381039 3.325565 4.104008 4.320391 5.625712 6.052677 5.670651 4.122517 3.365785 4.167528 4.797952 4.150541 5.287728 6.394820 5.669321 5.109352 1.090842 2.163153 3.406977 3.885669 3.391014 2.147731 2.495647 4.313523 4.976894 2.461680 0.000000 5.699262 6.557667 6.086328 5.235504 6.532496 6.914051 7.300669 5.068484 4.267827 6.020714 4.269820 3.297427 4.832435 6.604637 4.342737 5.157759 4.364054 4.890993 4.361089 3.049280 2.109506 3.050016 5.982676 5.199550 3.120915 3.134184 5.196110 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:18,17,19,22,20,21,28;5,8,11,1,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;5.4/rA:28nBHHN4CHHCHHCHHHHHC3C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s22;s17;s21;/rC:-3.2889,-.116,1.3575;-4,.8646,1.2332;-3.4855,-.9627,2.2097;-3.043,-.8177,-.0799;-4.2965,-1.4651,-.5297;-4.5997,-2.2074,.2181;-5.0803,-.7022,-.6065;-2.6316,.198,-1.0733;-1.6983,.6656,-.7418;-3.4089,.9687,-1.1356;-1.9797,-1.8373,.0459;-1.0584,-1.3479,.3813;-2.2817,-2.5756,.7982;-4.1527,-1.9548,-1.5082;-1.8079,-2.3342,-.9224;-2.4872,-.2715,-2.0594;-.5453,2.2585,1.2159;-.5147,3.1507,.1473;.2862,2.878,-.9632;1.0613,1.7203,-1.0074;1.0295,.8383,.0762;.2308,1.0983,1.1886;-1.1252,4.0554,.1733;.3104,3.571,-1.8071;1.6856,1.5093,-1.8772;.1844,.4005,2.0259;-1.1942,2.4394,2.0739;2.1907,-.9218,.0135; 0.7136666 0.3402638 0.2609009 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -729.697116964551 -729.752479273768 -0.055362309218 -729.924286172105 -0.171806898337 -729.924684665090 -0.000398492985 -729.924738048638 -0.000053383549 -729.924751094532 -0.000013045893 -729.924751734692 -0.000000640160 -729.924751869036 -0.000000134344 -729.924751890733 -0.000000021697 -729.924751895512 -0.000000004779 -729.924751896384 -0.000000000872 -729.924751896516 -0.000000000132 -729.924751896544 -0.000000000028 -729.924751897 13 0.7532 5.430238737741e+02 -3.311705640505e+03 1.198527725127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571882914 LenY= 1571399194 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7532 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.12398 -0.00553 -0.00504 -0.01168 0.04675 0.00048 0.00053 0.00914 0.00008 -0.00009 0.01350 0.00015 -0.00004 0.00580 0.00100 0.00055 0.00748 0.00038 -0.00016 0.00034 -0.00005 0.00620 -0.00014 -0.00002 -0.00010 0.00033 0.00046 0.00000 177.82686 -24.72860 -22.51008 -3.77474 52.55556 2.16297 2.34807 10.27839 0.37118 -0.40465 15.18203 0.66112 -0.19357 25.92745 4.45502 2.46001 8.40416 0.43044 -0.18196 0.38437 -0.05988 6.97227 -0.61996 -0.06720 -0.46769 1.45924 2.03646 0.00001 63.45305 -8.82378 -8.03216 -1.34692 18.75313 0.77180 0.83785 3.66759 0.13244 -0.14439 5.41733 0.23591 -0.06907 9.25156 1.58966 0.87779 2.99881 0.15359 -0.06493 0.13715 -0.02137 2.48788 -0.22122 -0.02398 -0.16688 0.52069 0.72666 0.00001 59.31666 -8.24857 -7.50855 -1.25912 17.53065 0.72149 0.78323 3.42850 0.12381 -0.13498 5.06418 0.22053 -0.06457 8.64847 1.48604 0.82057 2.80333 0.14358 -0.06069 0.12821 -0.01998 2.32570 -0.20680 -0.02241 -0.15600 0.48675 0.67929 0.00000 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 0.338742 0.019382 0.000404 0.001201 -0.000770 -0.002642 0.003181 -0.005342 -0.003437 -0.004101 -0.006375 0.003439 -0.004091 -0.001826 -0.001745 -0.002443 0.003689 0.003724 0.000255 0.003699 0.003479 0.007405 -0.000761 -0.000276 0.000754 0.008076 -0.000950 0.001702 -0.135311 0.018864 -0.001334 0.000447 -0.001337 0.004779 -0.004968 -0.009610 -0.006285 -0.003454 0.010976 -0.000497 0.009072 -0.001122 0.000698 -0.002962 0.000765 -0.000753 -0.000293 -0.002361 -0.001920 -0.001500 0.002471 0.000250 -0.000976 -0.004746 0.004611 -0.000911 -0.203431 -0.038245 0.000931 -0.001649 0.002107 -0.002137 0.001787 0.014952 0.009722 0.007554 -0.004601 -0.002942 -0.004981 0.002948 0.001047 0.005405 -0.004455 -0.002971 0.000038 -0.001338 -0.001559 -0.005905 -0.001710 0.000026 0.000222 -0.003330 -0.003661 -0.000792 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 0.214900 -0.016860 0.019384 0.004865 0.011644 0.006984 -0.000662 -0.000175 0.003405 -0.000666 -0.001616 -0.007842 -0.002941 0.001021 -0.001703 0.000107 0.005981 0.008301 0.001847 0.005047 0.003972 0.006886 0.000878 0.000695 0.000399 0.001505 0.006778 -0.000578 0.105081 0.010826 0.003421 0.007936 0.014513 0.001179 0.007316 0.003188 -0.007101 0.002628 -0.002317 -0.005276 -0.000694 0.000927 -0.001967 -0.001142 -0.006593 0.005393 -0.000221 0.003014 0.001184 -0.004191 -0.000160 -0.000596 -0.001295 0.002234 0.000244 -0.000620 0.036905 -0.002186 -0.033295 0.002008 0.012737 0.003137 0.002216 -0.002599 -0.003361 -0.005100 0.011324 0.007467 0.003158 0.003790 0.004084 0.000796 -0.003561 0.002218 -0.000147 0.002073 0.002320 -0.003320 -0.001079 -0.000965 0.000072 -0.001031 0.002657 0.000145 -0.3098 0.3874 0.8683 -0.2413 0.8513 -0.4659 0.9197 0.3539 0.1703 -0.2245 -0.2164 0.4409 -38.431 -37.056 75.487 -13.713 -13.223 26.936 -12.819 -12.361 25.18 1 B 11 -0.183 -0.0159 0.983 0.6674 0.7322 0.1361 0.7219 -0.6809 0.1234 -0.0402 0.0031 0.0371 -21.463 1.649 19.813 -7.658 0.589 7.07 -7.159 0.55 6.609 2 H 1 -0.3846 0.7025 0.5988 0.8663 0.0507 0.497 0.3188 0.7099 -0.628 -0.0403 0.0035 0.0368 -21.517 1.867 19.65 -7.678 0.666 7.011 -7.177 0.623 6.554 3 H 1 -0.6746 0.205 0.7091 -0.2115 0.8667 -0.4518 0.7072 0.4547 0.5414 -0.0086 -0.0018 0.0104 -0.332 -0.069 0.401 -0.119 -0.025 0.143 -0.111 -0.023 0.134 4 N 14 0.7538 -0.0334 -0.6562 -0.3284 0.8459 -0.4203 0.5691 0.5323 0.6267 -0.0139 -0.0122 0.0261 -1.868 -1.635 3.503 -0.666 -0.584 1.25 -0.623 -0.545 1.168 5 C 13 0.832 -0.5353 0.1458 -0.263 -0.1491 0.9532 0.4885 0.8314 0.2649 -0.0069 -0.003 0.0099 -3.697 -1.576 5.273 -1.319 -0.562 1.881 -1.233 -0.526 1.759 6 H 1 0.4342 0.7201 -0.5411 -0.5255 0.6904 0.4971 0.7316 0.0685 0.6783 -0.007 -0.0029 0.0099 -3.752 -1.531 5.283 -1.339 -0.546 1.885 -1.252 -0.511 1.762 7 H 1 -0.038 0.9933 0.1088 0.988 0.0536 -0.1449 0.1498 -0.102 0.9834 -0.0099 -0.0058 0.0157 -1.327 -0.781 2.108 -0.473 -0.279 0.752 -0.443 -0.26 0.703 8 C 13 -0.641 0.7599 -0.1086 0.6502 0.6127 0.4493 -0.408 -0.2174 0.8867 -0.0087 -0.0051 0.0138 -4.63 -2.74 7.37 -1.652 -0.978 2.63 -1.544 -0.914 2.458 9 H 1 -0.3235 0.8583 0.3983 0.9276 0.3707 -0.0454 0.1866 -0.3548 0.9161 -0.0056 -0.0045 0.0101 -2.972 -2.399 5.37 -1.06 -0.856 1.916 -0.991 -0.8 1.791 10 H 1 0.2863 -0.423 0.8597 0.9522 0.225 -0.2065 -0.1061 0.8777 0.4672 -0.0109 -0.0063 0.0172 -1.469 -0.839 2.308 -0.524 -0.299 0.824 -0.49 -0.28 0.77 11 C 13 0.1464 0.7064 -0.6925 0.7357 0.3903 0.5535 0.6613 -0.5905 -0.4626 -0.0094 -0.0047 0.0141 -5.038 -2.503 7.541 -1.798 -0.893 2.691 -1.681 -0.835 2.515 12 H 1 0.063 -0.1971 0.9784 0.9769 0.2129 -0.02 -0.2044 0.957 0.206 -0.0057 -0.0047 0.0104 -3.021 -2.517 5.538 -1.078 -0.898 1.976 -1.008 -0.84 1.847 13 H 1 -0.2623 0.8478 -0.4608 0.9483 0.138 -0.2858 0.1787 0.512 0.8402 -0.0035 -0.002 0.0055 -1.866 -1.044 2.91 -0.666 -0.373 1.038 -0.622 -0.348 0.971 14 H 1 0.1914 -0.6654 0.7215 0.9266 0.365 0.0909 -0.3238 0.6512 0.6864 -0.0032 -0.0026 0.0058 -1.729 -1.392 3.121 -0.617 -0.497 1.114 -0.577 -0.464 1.041 15 H 1 -0.372 0.9183 -0.1356 0.9179 0.3856 0.0936 -0.1382 0.0896 0.9863 -0.0031 -0.0025 0.0056 -1.666 -1.342 3.008 -0.594 -0.479 1.073 -0.556 -0.448 1.003 16 H 1 0.4734 0.034 0.8802 -0.4847 0.8444 0.2281 0.7355 0.5346 -0.4162 -0.0081 -0.0036 0.0118 -1.092 -0.487 1.579 -0.39 -0.174 0.563 -0.364 -0.162 0.527 17 C 13 0.6497 -0.624 -0.4343 0.0191 -0.5577 0.8298 0.76 0.5474 0.3504 -0.0079 -0.0043 0.0122 -1.054 -0.582 1.636 -0.376 -0.208 0.584 -0.352 -0.194 0.546 18 C 13 -0.6541 0.7562 -0.0177 0.0954 0.1056 0.9898 0.7504 0.6457 -0.1412 -0.0019 0.0 0.0019 -0.253 0.0 0.253 -0.09 0.0 0.09 -0.084 0.0 0.084 19 C 13 -0.4586 0.8814 -0.1136 -0.3741 -0.0755 0.9243 0.8061 0.4663 0.3644 -0.0053 -0.0027 0.008 -0.705 -0.366 1.071 -0.252 -0.131 0.382 -0.235 -0.122 0.357 20 C 13 -0.327 0.822 -0.4663 -0.4501 0.2984 0.8416 0.831 0.4851 0.2724 -0.0048 -0.0014 0.0062 -0.646 -0.184 0.83 -0.231 -0.066 0.296 -0.216 -0.061 0.277 21 C 13 0.0621 0.416 0.9073 -0.5421 0.7773 -0.3193 0.838 0.472 -0.2737 -0.0077 -0.0049 0.0127 -1.035 -0.663 1.698 -0.369 -0.236 0.606 -0.345 -0.221 0.566 22 C 13 -0.0495 0.2448 0.9683 0.9711 -0.215 0.104 0.2336 0.9455 -0.227 -0.002 -0.001 0.0029 -1.054 -0.519 1.572 -0.376 -0.185 0.561 -0.351 -0.173 0.525 23 H 1 -0.134 0.7049 0.6965 0.8853 -0.2308 0.4038 0.4454 0.6707 -0.5931 -8.0E-4 -7.0E-4 0.0016 -0.446 -0.389 0.835 -0.159 -0.139 0.298 -0.149 -0.13 0.278 24 H 1 -0.4369 0.7916 -0.4272 0.451 0.6037 0.6574 0.7783 0.0945 -0.6207 -0.0012 -6.0E-4 0.0018 -0.659 -0.32 0.979 -0.235 -0.114 0.349 -0.22 -0.107 0.327 25 H 1 -0.1759 0.8327 0.5251 -0.0947 -0.5453 0.8329 0.9798 0.0968 0.1748 -0.0057 -0.0029 0.0086 -3.049 -1.552 4.601 -1.088 -0.554 1.642 -1.017 -0.518 1.535 26 H 1 0.6752 -0.5441 0.498 -0.5068 0.1483 0.8492 0.5359 0.8258 0.1757 -0.0062 -0.0033 0.0096 -3.325 -1.783 5.109 -1.187 -0.636 1.823 -1.109 -0.595 1.704 27 H 1 PT3750.900S Tue Dec 3 10:57:32 2024 -14.51885 -10.34463 -10.33047 -10.32600 -10.32490 -10.30787 -10.30504 -10.30442 -10.30038 -10.29979 -6.96375 -6.79039 -4.98367 -4.97186 -4.97169 -2.01822 -2.01436 -2.01429 -2.00410 -2.00410 -1.08274 -0.97415 -0.87181 -0.85939 -0.83485 -0.83236 -0.78640 -0.73450 -0.71183 -0.69098 -0.63947 -0.61340 -0.58881 -0.58841 -0.55349 -0.54688 -0.51914 -0.51373 -0.51242 -0.50214 -0.49354 -0.49138 -0.47623 -0.47335 -0.46004 -0.43996 -0.41627 -0.41011 -0.38122 -0.37091 -0.34624 -0.34581 -0.31729 -0.19100 0.03318 0.04011 0.04162 0.09476 0.12470 0.13584 0.14150 0.14269 0.14804 0.15323 0.15731 0.16429 0.17170 0.17577 0.18059 0.19319 0.19610 0.20333 0.20703 0.21037 0.21390 0.21950 0.22080 0.22738 0.23244 0.23899 0.24897 0.25183 0.26385 0.26769 0.27486 0.27904 0.28457 0.29227 0.29687 0.30297 0.30785 0.31905 0.32088 0.32492 0.33942 0.34648 0.35274 0.35653 0.36861 0.37356 0.37666 0.38781 0.39537 0.41077 0.41505 0.41888 0.42214 0.43281 0.44020 0.45066 0.45970 0.46984 0.47101 0.48144 0.49100 0.49381 0.49495 0.49830 0.50318 0.50506 0.50834 0.51145 0.51572 0.52039 0.52527 0.52780 0.54148 0.54915 0.55319 0.56010 0.56505 0.57330 0.58436 0.58936 0.59752 0.60412 0.61413 0.62826 0.64281 0.65070 0.65931 0.67226 0.68520 0.69147 0.69840 0.70584 0.71470 0.72744 0.72917 0.73430 0.74449 0.76617 0.77381 0.77913 0.78488 0.79364 0.80116 0.80816 0.81275 0.83316 0.84309 0.84934 0.85861 0.86252 0.87369 0.87754 0.89525 0.90190 0.90849 0.93996 0.94659 0.94999 0.95498 0.95551 0.96053 0.97010 0.97232 0.98312 0.98720 0.99735 1.00339 1.00988 1.01195 1.02703 1.03566 1.04778 1.05429 1.06009 1.06187 1.07622 1.08170 1.09036 1.09776 1.10632 1.11476 1.12185 1.13208 1.15326 1.16049 1.17356 1.17643 1.18650 1.19372 1.19961 1.20706 1.21400 1.22425 1.23145 1.23855 1.24215 1.25523 1.26305 1.27543 1.28192 1.28320 1.29387 1.30571 1.30907 1.31642 1.33107 1.34268 1.34986 1.35291 1.36320 1.36981 1.38293 1.39250 1.39870 1.41045 1.41742 1.42131 1.42553 1.43272 1.44212 1.44872 1.44988 1.45929 1.46478 1.47049 1.47759 1.48950 1.50108 1.50190 1.51125 1.52105 1.54232 1.54456 1.54591 1.55666 1.56586 1.57683 1.58156 1.58526 1.59537 1.60222 1.62131 1.62884 1.64971 1.65896 1.66193 1.66923 1.67834 1.69236 1.69533 1.70467 1.71799 1.73104 1.73328 1.74527 1.75673 1.77271 1.78364 1.80379 1.80451 1.82916 1.84000 1.84904 1.85793 1.87912 1.91114 1.91250 1.92690 1.94930 1.96632 2.00585 2.01239 2.01531 2.04073 2.04281 2.06316 2.07274 2.07607 2.09485 2.11969 2.13207 2.13496 2.14878 2.17124 2.17948 2.20846 2.21819 2.22482 2.23341 2.30415 2.31156 2.33440 2.35727 2.36204 2.36988 2.37643 2.39072 2.40401 2.41355 2.42880 2.43662 2.44392 2.44994 2.46008 2.48850 2.49886 2.54049 2.57158 2.59012 2.60526 2.65273 2.67714 2.69858 2.70350 2.71644 2.74136 2.76056 2.76919 2.77315 2.77858 2.79012 2.79282 2.80994 2.83021 2.84495 2.86719 2.87464 2.88048 2.88354 2.89102 2.91136 2.91294 2.92226 2.92659 2.94467 2.94875 2.95657 2.96974 2.98187 2.99268 2.99914 3.01190 3.04590 3.05825 3.06640 3.07907 3.09154 3.10141 3.10400 3.11095 3.11483 3.11812 3.12371 3.12886 3.13661 3.13881 3.14571 3.14632 3.14983 3.16259 3.16539 3.17844 3.19701 3.19925 3.21020 3.21730 3.21889 3.23000 3.23034 3.24116 3.24907 3.25576 3.27106 3.27567 3.28945 3.29765 3.31493 3.32594 3.34275 3.34614 3.35665 3.37234 3.38740 3.39744 3.40831 3.41862 3.42230 3.43184 3.44605 3.44774 3.44909 3.45410 3.45894 3.46185 3.47985 3.48263 3.49942 3.51305 3.52723 3.53289 3.53871 3.54089 3.55239 3.55428 3.55934 3.56832 3.58063 3.58832 3.59439 3.59506 3.62095 3.63032 3.66053 3.66921 3.68378 3.69114 3.69869 3.71026 3.72612 3.73153 3.74443 3.75297 3.75503 3.76255 3.77263 3.78145 3.79400 3.83850 3.83990 3.84130 3.84682 3.84818 3.85493 3.86906 3.88717 3.89505 3.90537 3.91771 3.92108 3.93019 3.94759 3.95805 3.96643 3.97315 3.97762 3.98968 3.99868 4.02047 4.02294 4.03381 4.05541 4.06686 4.08599 4.10692 4.12099 4.12420 4.12888 4.14097 4.16176 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 BPR 2024-12-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-729.9247519 S2=0.753165 S2-1=0. 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