Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 49 50 252 (5D, 7F) def2SVP 84 84 C1[X(C7H20BIN)] C1[X(C7H20BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 235.79707000000002 0 2 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.9715,-1.3403,.2522;-4.3125,-1.762,1.3391;-4.2146,-2.0653,-.6916;-4.8208,.0398,.0051;-6.2466,-.3624,-.0038;-6.4082,-1.0927,-.8054;-6.4933,-.8303,.9565;-4.6021,1.0177,1.0958;-3.5453,1.3094,1.1093;-4.8484,.5426,2.0529;-4.4864,.6607,-1.2974;-3.4294,.952,-1.2952;-4.6468,-.0765,-2.0932;-6.8849,.5193,-.166;-5.1228,1.5425,-1.4661;-5.2381,1.902,.9388;.3866,.4827,.3432;.1745,-.9621,.0298;-.8725,-1.2792,.2241;.3811,-1.1812,-1.0302;.821,-1.6091,.6445;-.0427,1.5097,-.6524;-1.1353,1.7041,-.6012;.4601,2.475,-.4818;.1755,1.1907,-1.6842;.5933,.8921,1.7645;1.0697,1.8828,1.8359;-.3665,.9571,2.3203;1.2261,.171,2.3065;2.4193,.5163,-.1831; /usr/local/CompChem/Gaussian/g16/g16 Output=93_a_tBuI_2.log chk=93_a_tBuI_2.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 29 30 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 1 0 1 1 1 0 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 -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 17 17 17 17 18 18 18 22 22 22 26 26 26 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 23 18 22 26 30 19 20 21 23 24 25 27 28 29 1.2147 1.2147 1.6392 1.4815 1.4811 1.4811 1.0963 1.0963 1.1006 1.0964 1.0966 1.1005 1.0964 1.0966 1.1005 2.512 1.4936 1.4935 1.4935 2.1 1.111 1.102 1.102 1.111 1.1017 1.1018 1.1017 1.111 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 12 17 17 17 27 27 28 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 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 23 26 26 26 26 26 26 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 23 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 115.5862 106.3615 106.3615 105.722 111.6189 111.6254 109.0142 109.011 109.7194 109.0942 109.0945 109.9727 108.8485 109.9025 109.9033 109.0905 108.8698 109.8897 108.7234 110.1876 110.0483 109.1067 108.8683 109.8866 108.7253 110.1769 110.0458 163.8435 118.9816 118.9803 95.7606 119.061 95.7495 95.7497 111.9145 111.5622 111.5653 106.7482 106.7246 108.0495 111.8605 111.6 111.6063 106.7621 106.7717 107.9613 146.4133 111.5931 111.8745 111.6029 106.7722 107.9595 106.7597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 13 15 11 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 30 17 24 25 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 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 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 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 23 23 23 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 23 23 23 22 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 12 12 12 -61.8787 56.5222 179.7207 61.8516 -179.7474 -56.5489 -59.414 59.3769 179.982 -179.5363 -60.7454 59.8597 60.7143 179.5052 -59.8897 63.0772 -55.4298 -176.0217 179.492 60.985 -59.6069 -61.1982 -179.7052 59.7029 -63.1531 55.3646 175.9506 -179.5696 -61.052 59.5341 61.1186 179.6362 -59.7777 -30.8772 -149.4842 89.8416 131.2073 -80.1434 39.3915 160.3495 80.1671 -160.2979 -39.3399 -179.9882 -60.4532 60.5048 79.9861 -160.4722 -39.5722 -80.3085 39.2333 160.1333 179.8373 -60.621 60.279 160.4904 -79.9502 39.6 -39.2148 80.3446 -160.1052 60.6393 -179.8012 -60.2511 -82.2334 155.4168 40.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 263 A 252 A 432 263 688.8875922238 30 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 53 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00125 0.00168 0.00314 0.00384 0.00461 0.00547 0.00612 0.00707 0.00866 0.00972 0.02498 0.03630 0.03899 0.04847 0.05253 0.05321 0.05566 0.05626 0.05714 0.05738 0.05788 0.05830 0.05883 0.05935 0.06100 0.06145 0.06165 0.06628 0.07301 0.07334 0.08756 0.10998 0.11182 0.13431 0.14523 0.14809 0.15023 0.15568 0.15777 0.15869 0.15889 0.15973 0.15989 0.15995 0.16024 0.16076 0.16132 0.16218 0.16265 0.16498 0.16549 0.17427 0.17933 0.19356 0.20510 0.20864 0.23654 0.24003 0.29683 0.32151 0.32712 0.32927 0.33163 0.33360 0.33452 0.33473 0.33492 0.33573 0.33615 0.33629 0.33665 0.33685 0.33757 0.34001 0.34064 0.34083 0.34098 0.34136 0.34432 0.35119 0.36815 0.38255 0.46012 -1.37577717e-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 A52 A53 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 2.29953 2.29729 3.05511 2.80048 2.79496 2.79448 2.07204 2.07183 2.08470 2.07175 2.07206 2.08181 2.07217 2.07156 2.08163 4.48930 2.87748 2.87565 2.87762 4.20914 2.08728 2.07728 2.07727 2.09513 2.07970 2.07733 2.07904 2.08706 2.07725 2.13667 1.92298 1.93037 1.90822 1.91236 1.91304 1.91048 1.91001 1.90969 1.89869 1.89886 1.93147 1.89796 1.91835 1.91799 1.90065 1.90151 1.92601 1.89553 1.92154 1.91814 1.89989 1.90145 1.92555 1.89590 1.92130 1.91928 2.30525 1.93629 1.93983 1.88419 1.94219 1.88017 1.87826 1.87909 1.95079 1.95116 1.89078 1.89438 1.89594 1.86200 1.95267 1.95432 1.90697 1.89130 1.89512 2.34547 1.95095 1.87669 1.95139 1.89980 1.89280 1.89074 -1.17338 0.92041 3.01619 1.24305 -2.94635 -0.85057 -1.02775 1.03728 -3.13699 -3.12268 -1.05766 1.05126 1.06773 3.13276 -1.04151 1.04928 -1.01545 -3.12286 -3.14150 1.07695 -1.03046 -1.04854 -3.11327 1.06251 -1.03663 1.02807 3.13657 -3.12916 -1.06445 1.04404 1.06077 3.12548 -1.04921 0.35727 -1.71093 2.46986 -2.64791 -1.07652 0.99797 3.12756 1.09427 -3.11443 -0.98485 -3.13287 -1.05838 1.07121 1.06053 -3.13808 -1.00590 -1.10891 0.97566 3.10784 3.11933 -1.07928 1.05289 3.12930 -1.06977 1.00351 -0.98645 1.09767 -3.11224 1.06965 -3.12942 -1.05614 2.76558 0.65162 -1.41036 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00008 0.00009 0.00008 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00004 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 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00009 0.00009 0.00010 0.00001 0.00001 0.00001 -0.00000 -0.00000 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0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00010 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00010 0.00011 0.00010 -0.00019 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00015 -0.00015 -0.00014 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00013 -0.00002 -0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00004 -0.00002 -0.00005 0.00009 0.00009 0.00008 2.29953 2.29730 3.05508 2.80050 2.79497 2.79447 2.07204 2.07183 2.08470 2.07175 2.07205 2.08181 2.07216 2.07156 2.08163 4.48909 2.87748 2.87565 2.87762 4.20914 2.08728 2.07728 2.07727 2.09513 2.07970 2.07733 2.07904 2.08706 2.07726 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000941 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.568902e-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 17 17 17 17 18 18 18 22 22 22 26 26 26 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 23 18 22 26 30 19 20 21 23 24 25 27 28 29 1.2169 1.2157 1.6167 1.482 1.479 1.4788 1.0965 1.0964 1.1032 1.0963 1.0965 1.1016 1.0965 1.0962 1.1016 2.3756 1.5227 1.5217 1.5228 2.2274 1.1045 1.0992 1.0992 1.1087 1.1005 1.0993 1.1002 1.1044 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 12 17 17 17 27 27 28 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 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 23 26 26 26 26 26 26 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 23 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 122.4222 110.1786 110.6022 109.3328 109.57 109.609 109.4625 109.4354 109.4174 108.7868 108.7967 110.6648 108.7454 109.9135 109.8928 108.899 108.9485 110.3521 108.6057 110.096 109.9016 108.8555 108.9451 110.326 108.627 110.0825 109.9668 132.0811 110.941 111.1442 107.956 111.2791 107.7256 107.6163 107.664 111.7722 111.793 108.3337 108.5399 108.6296 106.6849 111.8798 111.9744 109.2612 108.3633 108.5825 134.3853 111.7812 107.5264 111.8065 108.8504 108.4494 108.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 15 11 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 30 17 24 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 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 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 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 23 23 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 23 23 23 22 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 12 12 -67.2296 52.7354 172.8148 71.2217 -168.8133 -48.7338 -58.8855 59.4317 -179.7365 -178.9164 -60.5992 60.2326 61.1766 179.4938 -59.6744 60.1194 -58.1809 -178.9265 -179.995 61.7047 -59.0409 -60.077 -178.3773 60.8771 -59.3946 58.9043 179.712 -179.2875 -60.9885 59.8192 60.7779 179.0769 -60.1154 20.47 -98.0291 141.5127 -151.7141 -61.6798 57.1797 179.1958 62.6968 -178.4436 -56.4275 -179.5 -60.6405 61.3757 60.7642 -179.7985 -57.634 -63.5359 55.9015 178.066 178.7244 -61.8382 60.3263 179.2956 -61.2935 57.4966 -56.5192 62.8917 -178.3182 61.2866 -179.3025 -60.5123 158.456 37.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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18.96845 18.97002 19.45627 56.78816 2-A. -5.2504 0.6672 -4.3185 6.8310 -72.8484 -86.4446 -94.5496 0.5024 15.1519 0.6748 11.7658 -1.8304 -9.9354 0.5024 15.1519 0.6748 -19.8643 -7.7310 -27.9869 41.4605 -1.8495 -53.8116 71.1254 -0.9422 -7.2677 -1.8948 -4815.9936 -468.7083 -530.3567 -37.9443 208.1901 -24.8176 3.8070 107.2388 3.1173 -987.1078 -1107.5144 -168.1605 8.4393 24.5144 -9.4022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.538,-1.0067,.0224;-3.3602,-1.4275,1.1502;-3.7777,-1.7404,-.9168;-4.5678,.2394,.048;-5.9115,-.2427,.4455;-6.2399,-1.0044,-.2716;-5.8428,-.7008,1.4392;-4.0989,1.2497,1.0211;-3.105,1.5998,.7184;-4.0189,.7818,2.0095;-4.642,.8496,-1.297;-3.6412,1.1912,-1.5869;-4.9742,.0903,-2.0145;-6.634,.5907,.4656;-5.3451,1.6976,-1.2942;-4.8021,2.0966,1.0629;.3283,.3945,.2856;.5577,-1.0582,-.1087;-.4301,-1.5484,-.1719;1.0486,-1.1421,-1.0887;1.1658,-1.592,.6354;-.498,1.1197,-.7665;-1.472,.5932,-.8248;-.6702,2.1731,-.4984;-.0248,1.0834,-1.7581;-.3172,.4949,1.6611;-.4764,1.5412,1.962;-1.296,-.0137,1.6071;.2879,-.0009,2.4333;2.314,1.3973,.398; 0.000000 1.216859 0.000000 1.215676 2.131874 0.000000 1.616695 2.334881 2.339811 0.000000 2.529073 2.899947 2.941510 1.481952 0.000000 2.717797 3.239355 2.649623 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4.496339 4.186532 3.249231 4.759575 6.280791 4.909827 4.777702 1.521727 2.508102 2.734344 2.758879 3.476573 0.000000 2.747015 3.398421 3.281872 3.235903 4.692813 5.058805 5.089653 3.277030 2.462039 3.815192 3.215225 2.375633 3.732805 5.320870 4.054714 4.112611 2.124534 2.712883 2.469437 3.071522 3.723567 1.108698 0.000000 4.313541 4.787253 5.014688 4.385079 5.847982 6.416329 6.226503 3.862289 2.781659 4.408964 4.261984 3.312902 5.016078 6.244991 4.765885 4.417691 2.185180 3.478650 3.743436 3.780613 4.339564 1.100528 1.801490 0.000000 4.458861 5.087972 4.771381 4.961138 6.424044 6.722791 6.874247 4.934501 3.985883 5.498925 4.646033 3.621997 5.054566 6.990618 5.375629 5.639763 2.185397 2.765220 3.099440 2.559930 3.782066 1.099276 1.790403 1.786229 0.000000 3.913339 3.635426 4.859791 4.553576 5.772217 6.407946 5.657837 3.908997 3.143483 3.729088 5.251664 4.699227 5.946545 6.429640 5.954783 4.799726 1.522772 2.512019 2.747332 3.479485 2.757981 2.513244 2.742826 2.757580 3.481766 0.000000 4.430252 4.217547 5.473076 4.700788 5.917985 6.684796 5.839320 3.753992 2.908544 3.623275 5.333961 4.767821 6.176348 6.407673 5.859240 4.452892 2.184613 3.480517 3.755079 4.339578 3.777945 2.760917 3.107401 2.547596 3.775193 1.100181 0.000000 2.919584 2.543246 3.938304 3.633089 4.764941 5.380781 4.601443 3.129771 2.581812 2.865078 4.513804 4.141583 5.162895 5.492014 5.266927 4.128210 2.133426 2.733398 2.503958 3.746713 3.081470 2.748717 2.512677 3.099482 3.760858 1.104423 1.793132 0.000000 4.632760 4.121908 5.547862 5.415309 6.514841 7.136958 6.250087 4.775158 4.124961 4.397800 6.240401 5.746353 6.890665 7.220439 6.964874 5.673227 2.184206 2.766416 3.114115 3.779673 2.556338 3.480288 3.750446 3.773473 4.340683 1.099236 1.784422 1.786542 0.000000 6.337753 6.382919 6.977334 6.987338 8.387623 8.909900 8.486456 6.444797 5.432316 6.563661 7.180492 6.280650 7.787618 8.984564 7.849559 7.181249 2.227380 3.061210 4.065946 3.203120 3.210989 3.056269 4.059042 3.211099 3.196486 3.055002 3.202055 4.060211 3.194136 0.000000 C7H20BIN(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 0 0 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.2278,1.2771,.0684;-3.0571,1.7173,-1.0531;-3.6172,1.9699,.9883;-4.0641,-.105,.0037;-5.4421,.1767,-.463;-5.9122,.884,.2306;-5.3913,.6383,-1.4562;-3.4066,-1.0384,-.9365;-2.3887,-1.2404,-.5827;-3.3463,-.5655,-1.9239;-4.1157,-.7173,1.3488;-3.0915,-.9099,1.69;-4.5892,-.0129,2.0425;-6.0346,-.7526,-.5109;-4.6878,-1.6582,1.3192;-3.977,-1.9783,-1.0051;.8087,.4501,.006;.8059,1.9214,.3982;-.2443,2.2634,.4089;1.2305,2.0771,1.4001;1.3664,2.5363,-.3201;.0449,-.3853,1.023;-.9966,-.0054,1.0292;.0403,-1.453,.7561;.4583,-.2793,2.036;.2533,.255,-1.3984;.262,-.8038,-1.6974;-.7903,.6166,-1.3965;.8178,.8319,-2.1446;2.9216,-.2547,-.0009; 2.0928493 0.2080936 0.2060946 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= 262 262 262 262 262 MxSgAt= 30 MxSgA2= 30. 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= 263 263 263 263 263 MxSgAt= 30 MxSgA2= 30. 1 0.7526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B H H N C H H C H H C H H H H H C C H H H C H H H C H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.26705 -0.00192 -0.00204 -0.00840 0.04511 0.00073 0.00072 0.01331 0.00006 -0.00001 0.01294 0.00006 -0.00001 0.00559 0.00038 0.00039 -0.00071 0.01289 0.00001 -0.00014 0.00011 0.00071 0.00018 0.00008 -0.00000 0.00017 0.00002 0.00009 0.00000 0.00000 383.04506 -8.59388 -9.10549 -2.71405 50.71507 3.25943 3.22811 14.96197 0.25208 -0.03681 14.54278 0.27581 -0.02367 25.00769 1.70799 1.72798 -0.80316 14.49290 0.04261 -0.61926 0.50631 0.79396 0.79592 0.36643 -0.00822 0.19562 0.09303 0.39534 0.01090 0.00180 136.68000 -3.06651 -3.24906 -0.96844 18.09640 1.16305 1.15187 5.33880 0.08995 -0.01313 5.18922 0.09841 -0.00844 8.92337 0.60945 0.61659 -0.28659 5.17143 0.01520 -0.22097 0.18066 0.28331 0.28401 0.13075 -0.00293 0.06980 0.03319 0.14107 0.00389 0.00064 127.77008 -2.86661 -3.03726 -0.90531 16.91673 1.08723 1.07678 4.99078 0.08408 -0.01228 4.85095 0.09200 -0.00789 8.34167 0.56972 0.57639 -0.26791 4.83431 0.01421 -0.20656 0.16889 0.26484 0.26549 0.12223 -0.00274 0.06525 0.03103 0.13187 0.00364 0.00060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.359853 0.004173 0.002124 0.016513 0.020686 0.006073 0.007194 0.001597 -0.004412 -0.001734 -0.000054 -0.004480 -0.002625 0.002354 -0.001347 -0.001150 0.002916 0.026605 0.022992 0.003414 0.003666 0.003089 0.001184 0.000690 0.001151 0.001993 0.000801 0.001329 0.001352 0.001723 -0.190422 0.011376 0.021209 -0.008912 -0.011026 -0.002187 -0.003474 -0.003153 -0.002606 0.003723 -0.004100 -0.005029 0.002909 -0.003463 -0.002533 -0.002041 -0.001979 -0.013671 -0.011806 -0.000022 -0.002495 -0.002558 -0.002990 -0.001038 -0.000949 -0.000661 -0.000433 0.000066 -0.000327 -0.001010 -0.169431 -0.015550 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0.5507 0.1386 -0.5559 0.8196 0.8782 0.4515 0.1577 -0.0065 -0.0032 0.0097 -3.487 -1.705 5.192 -1.244 -0.608 1.852 -1.163 -0.569 1.732 6 H 1 0.3865 0.8095 -0.442 0.0907 0.4436 0.8916 0.9178 -0.3847 0.0981 -0.0065 -0.0032 0.0097 -3.491 -1.701 5.193 -1.246 -0.607 1.853 -1.165 -0.567 1.732 7 H 1 0.2494 0.8452 0.4726 0.7686 0.1241 -0.6276 0.5891 -0.5198 0.6187 -0.0101 -0.0053 0.0154 -1.359 -0.709 2.067 -0.485 -0.253 0.738 -0.453 -0.236 0.69 8 C 13 -0.1304 0.8442 0.52 0.9911 0.1259 0.0442 0.0282 -0.5211 0.853 -0.0084 -0.0044 0.0128 -4.501 -2.324 6.825 -1.606 -0.829 2.435 -1.501 -0.775 2.276 9 H 1 0.232 0.5968 0.7681 0.8611 0.2412 -0.4476 -0.4524 0.7653 -0.4579 -0.0053 -0.0047 0.0101 -2.854 -2.525 5.379 -1.018 -0.901 1.919 -0.952 -0.842 1.794 10 H 1 -0.3369 0.8755 -0.3464 0.777 0.0508 -0.6274 0.5317 0.4805 0.6974 -0.01 -0.0054 0.0154 -1.337 -0.728 2.065 -0.477 -0.26 0.737 -0.446 -0.243 0.689 11 C 13 0.0506 0.9174 -0.3946 0.9986 -0.0406 0.0339 -0.0151 0.3958 0.9182 -0.0084 -0.0045 0.0128 -4.457 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0.085473450 0.014173071 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7527 0.7532 0.7529 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7529 0.7529 0.7529 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7531 0.7530 0.7531 0.7531 0.7530 0.7530 0.7536 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 0.7530 0.7530 0.7530 0.7530 0.7530 open 1 1 1 -655.746871146038 -655.746871667240 -0.000000521202 -655.746871702963 -0.000000035723 -655.746871704543 -0.000000001580 -655.746871704977 -0.000000000434 -655.746871705056 -0.000000000080 -655.746871705075 -0.000000000019 -655.746871705082 -0.000000000007 -655.746871705 8 0.7530 4.668218969445e+02 -2.842504201049e+03 1.026737819110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572718766 LenY= 1572649156 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 29 30 B H H N C H H C H H C H H H H H C C H H H C H H H C H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.19785 -0.00530 -0.00536 -0.01935 0.05336 0.00054 0.00056 0.01602 0.00017 0.00002 0.01428 0.00010 -0.00004 0.00524 0.00063 0.00088 -0.00227 0.00411 -0.00024 -0.00007 -0.00003 0.02439 -0.00133 -0.00030 -0.00022 0.00600 -0.00011 -0.00038 -0.00000 0.00001 283.79039 -23.68559 -23.96039 -6.25313 59.99164 2.41997 2.50322 18.00506 0.75880 0.07621 16.05859 0.42596 -0.17759 23.44046 2.83283 3.94859 -2.55498 4.62531 -1.06891 -0.33369 -0.11793 27.41752 -5.95135 -1.31869 -0.97581 6.74904 -0.47326 -1.71608 -0.00517 0.00488 101.26347 -8.45161 -8.54966 -2.23127 21.40651 0.86351 0.89321 6.42465 0.27076 0.02719 5.73011 0.15199 -0.06337 8.36414 1.01082 1.40896 -0.91168 1.65043 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0.001308 0.000223 0.011039 0.007411 0.007328 -0.007215 -0.010446 -0.004270 0.000543 -0.002299 0.002532 -0.000215 0.000306 0.000373 0.000517 -0.000668 -0.000900 -0.006940 0.000562 -0.000551 0.000799 0.001732 0.002827 -0.000449 0.000153 0.3854 0.9227 -0.0071 -0.2635 0.1174 0.9575 0.8843 -0.3671 0.2884 -0.2156 -0.2052 0.4208 -36.916 -35.135 72.051 -13.172 -12.537 25.71 -12.314 -11.72 24.034 1 B 11 0.242 0.8876 0.3918 0.9694 -0.2039 -0.1368 0.0415 -0.4129 0.9098 -0.0392 3.0E-4 0.0389 -20.93 0.187 20.743 -7.468 0.067 7.402 -6.981 0.062 6.919 2 H 1 0.4606 0.7885 -0.4075 0.7553 -0.107 0.6466 -0.4663 0.6056 0.6449 -0.0393 5.0E-4 0.0388 -20.99 0.279 20.712 -7.49 0.099 7.39 -7.002 0.093 6.909 3 H 1 0.0418 0.9937 -0.1041 -0.2402 0.1112 0.9643 0.9698 -0.0153 0.2433 -0.0106 -0.002 0.0126 -0.408 -0.077 0.484 -0.145 -0.027 0.173 -0.136 -0.026 0.162 4 N 14 -0.1605 0.9531 -0.2565 -0.3153 0.1967 0.9284 0.9353 0.2298 0.2689 -0.0142 -0.0128 0.027 -1.903 -1.718 3.621 -0.679 -0.613 1.292 -0.635 -0.573 1.208 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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)|Beta|Orbitals: 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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)|Beta|Orbitals: 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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) 0 2-A -655.7468717 0.75301 0. 0.750006 6.952E-9 1.927E-6 12.0952797,-9.4776605,-2.6176192,-7.4609564,0.1519673,-0.801311 C01 [X(C7H20B1I1N1)] -2.6442082 0.916686 -0.0197056 -0.000003354 0.000001776 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-0.000001085 -0.000001067 -0.000000303 -0.000000096 -0.000001143 0.000000550 0.000001144 0.000001836 0.000000615 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.538,-1.0067,.0224;-3.3602,-1.4275,1.1502;-3.7777,-1.7404,-.9168;-4.5678,.2394,.048;-5.9115,-.2427,.4455;-6.2399,-1.0044,-.2716;-5.8428,-.7008,1.4392;-4.0989,1.2497,1.0211;-3.105,1.5998,.7184;-4.0189,.7818,2.0095;-4.642,.8496,-1.297;-3.6411,1.1912,-1.5869;-4.9742,.0903,-2.0145;-6.634,.5907,.4656;-5.3451,1.6976,-1.2942;-4.8021,2.0966,1.0629;.3283,.3945,.2856;.5577,-1.0582,-.1087;-.4301,-1.5484,-.1719;1.0486,-1.1421,-1.0887;1.1658,-1.592,.6354;-.498,1.1197,-.7665;-1.472,.5932,-.8248;-.6702,2.1731,-.4984;-.0248,1.0834,-1.7581;-.3172,.4949,1.6611;-.4764,1.5412,1.962;-1.296,-.0137,1.6071;.2879,-.0009,2.4333;2.314,1.3973,.398; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C7H20BIN)] 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 0 0 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.538,-1.0067,.0224;-3.3602,-1.4275,1.1502;-3.7777,-1.7404,-.9168;-4.5678,.2394,.048;-5.9115,-.2427,.4455;-6.2399,-1.0044,-.2716;-5.8428,-.7008,1.4392;-4.0989,1.2497,1.0211;-3.105,1.5998,.7184;-4.0189,.7818,2.0095;-4.642,.8496,-1.297;-3.6412,1.1912,-1.5869;-4.9742,.0903,-2.0145;-6.634,.5907,.4656;-5.3451,1.6976,-1.2942;-4.8021,2.0966,1.0629;.3283,.3945,.2856;.5577,-1.0582,-.1087;-.4301,-1.5484,-.1719;1.0486,-1.1421,-1.0887;1.1658,-1.592,.6354;-.498,1.1197,-.7665;-1.472,.5932,-.8248;-.6702,2.1731,-.4984;-.0248,1.0834,-1.7581;-.3172,.4949,1.6611;-.4764,1.5412,1.962;-1.296,-.0137,1.6071;.2879,-.0009,2.4333;2.314,1.3973,.398; 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 29 30 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 1 0 1 1 1 0 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 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_a_tBuI_2.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 17 17 17 17 18 18 18 22 22 22 26 26 26 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 23 18 22 26 30 19 20 21 23 24 25 27 28 29 1.2169 1.2157 1.6167 1.482 1.479 1.4788 1.0965 1.0964 1.1032 1.0963 1.0965 1.1016 1.0965 1.0962 1.1016 2.3756 1.5227 1.5217 1.5228 2.2274 1.1045 1.0992 1.0992 1.1087 1.1005 1.0993 1.1002 1.1044 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 12 17 17 17 27 27 28 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 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 23 26 26 26 26 26 26 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 23 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 122.4222 110.1786 110.6022 109.3328 109.57 109.609 109.4625 109.4354 109.4174 108.7868 108.7967 110.6648 108.7454 109.9135 109.8928 108.899 108.9485 110.3521 108.6057 110.096 109.9016 108.8555 108.9451 110.326 108.627 110.0825 109.9668 132.0811 110.941 111.1442 107.956 111.2791 107.7256 107.6163 107.664 111.7722 111.793 108.3337 108.5399 108.6296 106.6849 111.8798 111.9744 109.2612 108.3633 108.5825 134.3853 111.7812 107.5264 111.8065 108.8504 108.4494 108.3317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 13 15 11 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 30 17 24 25 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 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 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 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 23 23 23 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 23 23 23 22 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 12 12 12 -67.2296 52.7354 172.8148 71.2217 -168.8133 -48.7338 -58.8855 59.4317 -179.7365 -178.9164 -60.5992 60.2326 61.1766 179.4938 -59.6744 60.1194 -58.1809 -178.9265 -179.995 61.7047 -59.0409 -60.077 -178.3773 60.8771 -59.3946 58.9043 179.712 -179.2875 -60.9885 59.8192 60.7779 179.0769 -60.1154 20.47 -98.0291 141.5127 -151.7141 -61.6798 57.1797 179.1958 62.6968 -178.4436 -56.4275 -179.5 -60.6405 61.3757 60.7642 -179.7985 -57.634 -63.5359 55.9015 178.066 178.7244 -61.8382 60.3263 179.2956 -61.2935 57.4966 -56.5192 62.8917 -178.3182 61.2866 -179.3025 -60.5123 158.456 37.3353 -80.8075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00112 0.00166 0.00279 0.00363 0.00382 0.00416 0.00457 0.00502 0.00694 0.00817 0.02072 0.03343 0.03492 0.04076 0.04183 0.04323 0.04386 0.04445 0.04543 0.04551 0.04637 0.04684 0.04720 0.04759 0.04795 0.04836 0.05270 0.05589 0.06306 0.06315 0.07997 0.08654 0.09320 0.10428 0.11746 0.12142 0.12227 0.12576 0.12887 0.13226 0.13601 0.13712 0.13820 0.13918 0.14146 0.14729 0.15916 0.16303 0.16776 0.17596 0.17790 0.18040 0.18739 0.18882 0.19035 0.19195 0.23030 0.23207 0.28562 0.30038 0.30450 0.32636 0.32914 0.33197 0.33473 0.33783 0.33793 0.34080 0.34363 0.34387 0.34446 0.34542 0.34719 0.34794 0.34824 0.34854 0.35453 0.35536 0.35565 0.35607 0.35689 0.36316 0.41717 Angle between quadratic step and forces= 75.95 degrees. 1 2 0.00034238 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.29953 2.29729 3.05511 2.80048 2.79496 2.79448 2.07204 2.07183 2.08470 2.07175 2.07206 2.08181 2.07217 2.07156 2.08163 4.48930 2.87748 2.87565 2.87762 4.20914 2.08728 2.07728 2.07727 2.09513 2.07970 2.07733 2.07904 2.08706 2.07725 2.13667 1.92298 1.93037 1.90822 1.91236 1.91304 1.91048 1.91001 1.90969 1.89869 1.89886 1.93147 1.89796 1.91835 1.91799 1.90065 1.90151 1.92601 1.89553 1.92154 1.91814 1.89989 1.90145 1.92555 1.89590 1.92130 1.91928 2.30525 1.93629 1.93983 1.88419 1.94219 1.88017 1.87826 1.87909 1.95079 1.95116 1.89078 1.89438 1.89594 1.86200 1.95267 1.95432 1.90697 1.89130 1.89512 2.34547 1.95095 1.87669 1.95139 1.89980 1.89280 1.89074 -1.17338 0.92041 3.01619 1.24305 -2.94635 -0.85057 -1.02775 1.03728 -3.13699 -3.12268 -1.05766 1.05126 1.06773 3.13276 -1.04151 1.04928 -1.01545 -3.12286 -3.14150 1.07695 -1.03046 -1.04854 -3.11327 1.06251 -1.03663 1.02807 3.13657 -3.12916 -1.06445 1.04404 1.06077 3.12548 -1.04921 0.35727 -1.71093 2.46986 -2.64791 -1.07652 0.99797 3.12756 1.09427 -3.11443 -0.98485 -3.13287 -1.05838 1.07121 1.06053 -3.13808 -1.00590 -1.10891 0.97566 3.10784 3.11933 -1.07928 1.05289 3.12930 -1.06977 1.00351 -0.98645 1.09767 -3.11224 1.06965 -3.12942 -1.05614 2.76558 0.65162 -1.41036 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00016 -0.00015 -0.00013 -0.00013 -0.00011 -0.00010 -0.00014 -0.00012 -0.00011 -0.00003 -0.00001 -0.00004 -0.00007 -0.00004 -0.00008 -0.00005 -0.00003 -0.00006 0.00021 0.00021 0.00019 -0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00054 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 0.00002 0.00003 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00018 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00009 0.00009 0.00010 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00005 0.00005 0.00005 0.00012 0.00010 0.00010 0.00012 0.00010 0.00010 0.00009 0.00008 0.00008 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 -0.00031 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00016 -0.00015 -0.00013 -0.00013 -0.00011 -0.00010 -0.00014 -0.00012 -0.00011 -0.00003 -0.00001 -0.00004 -0.00007 -0.00004 -0.00008 -0.00005 -0.00003 -0.00006 0.00021 0.00021 0.00019 2.29953 2.29730 3.05507 2.80051 2.79496 2.79446 2.07204 2.07183 2.08469 2.07176 2.07205 2.08181 2.07216 2.07156 2.08163 4.48876 2.87748 2.87565 2.87762 4.20915 2.08728 2.07728 2.07726 2.09514 2.07970 2.07733 2.07904 2.08706 2.07726 2.13669 1.92301 1.93039 1.90821 1.91237 1.91306 1.91048 1.91000 1.90968 1.89867 1.89885 1.93146 1.89797 1.91836 1.91801 1.90064 1.90150 1.92600 1.89554 1.92153 1.91815 1.89987 1.90145 1.92555 1.89591 1.92131 1.91928 2.30528 1.93626 1.93982 1.88421 1.94219 1.88018 1.87826 1.87907 1.95079 1.95116 1.89078 1.89440 1.89594 1.86196 1.95268 1.95432 1.90700 1.89129 1.89513 2.34565 1.95096 1.87667 1.95138 1.89982 1.89281 1.89073 -1.17336 0.92042 3.01621 1.24315 -2.94626 -0.85047 -1.02771 1.03731 -3.13695 -3.12265 -1.05763 1.05129 1.06778 3.13280 -1.04146 1.04940 -1.01534 -3.12275 -3.14139 1.07705 -1.03036 -1.04845 -3.11319 1.06259 -1.03660 1.02811 3.13660 -3.12913 -1.06442 1.04407 1.06082 3.12553 -1.04916 0.35732 -1.71087 2.46991 -2.64823 -1.07652 0.99796 3.12754 1.09424 -3.11447 -0.98488 -3.13289 -1.05841 1.07118 1.06037 -3.13822 -1.00603 -1.10904 0.97555 3.10774 3.11919 -1.07940 1.05278 3.12927 -1.06978 1.00346 -0.98651 1.09762 -3.11232 1.06961 -3.12944 -1.05620 2.76579 0.65183 -1.41017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001417 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.316182e-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 17 17 17 17 18 18 18 22 22 22 26 26 26 2 3 4 5 8 11 6 7 14 9 10 16 12 13 15 23 18 22 26 30 19 20 21 23 24 25 27 28 29 1.2169 1.2157 1.6167 1.482 1.479 1.4788 1.0965 1.0964 1.1032 1.0963 1.0965 1.1016 1.0965 1.0962 1.1016 2.3756 1.5227 1.5217 1.5228 2.2274 1.1045 1.0992 1.0992 1.1087 1.1005 1.0993 1.1002 1.1044 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 12 17 17 17 27 27 28 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 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 23 26 26 26 26 26 26 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 23 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 22 27 28 29 28 29 29 122.4222 110.1786 110.6022 109.3328 109.57 109.609 109.4625 109.4354 109.4174 108.7868 108.7967 110.6648 108.7454 109.9135 109.8928 108.899 108.9485 110.3521 108.6057 110.096 109.9016 108.8555 108.9451 110.326 108.627 110.0825 109.9668 132.0811 110.941 111.1442 107.956 111.2791 107.7256 107.6163 107.664 111.7722 111.793 108.3337 108.5399 108.6296 106.6849 111.8798 111.9744 109.2612 108.3633 108.5825 134.3853 111.7812 107.5264 111.8065 108.8504 108.4494 108.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 15 11 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 30 17 24 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 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 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 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 23 23 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 23 23 23 22 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 12 12 -67.2296 52.7354 172.8148 71.2217 -168.8133 -48.7338 -58.8855 59.4317 -179.7365 -178.9164 -60.5992 60.2326 61.1766 179.4938 -59.6744 60.1194 -58.1809 -178.9265 -179.995 61.7047 -59.0409 -60.077 -178.3773 60.8771 -59.3946 58.9043 179.712 -179.2875 -60.9885 59.8192 60.7779 179.0769 -60.1154 20.47 -98.0291 141.5127 -151.7141 -61.6798 57.1797 179.1958 62.6968 -178.4436 -56.4275 -179.5 -60.6405 61.3757 60.7642 -179.7985 -57.634 -63.5359 55.9015 178.066 178.7244 -61.8382 60.3263 179.2956 -61.2935 57.4966 -56.5192 62.8917 -178.3182 61.2866 -179.3025 -60.5123 158.456 37.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 263 A 252 A 252 432 263 50 49 693.2218887755 30 30 30 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 -0.0242754857 0.000000 1.216859 0.000000 1.215676 2.131874 0.000000 1.616695 2.334881 2.339811 0.000000 2.529073 2.899947 2.941510 1.481952 0.000000 2.717797 3.239355 2.649623 2.108328 1.096476 0.000000 2.722671 2.602872 3.300981 2.108371 1.096365 1.782392 0.000000 2.530434 2.780180 3.577612 1.479030 2.417502 3.366880 2.649618 0.000000 2.732348 3.068539 3.779351 2.107098 3.368366 4.193960 3.647977 1.096323 0.000000 2.716317 2.460266 3.870767 2.107848 2.660388 3.650569 2.418631 1.096485 1.780806 0.000000 2.530836 3.580064 2.756761 1.478775 2.416890 2.653665 3.366400 2.414236 2.643256 3.365363 0.000000 2.725989 3.798424 3.010349 2.106488 3.367720 3.647472 4.193357 2.648439 2.401760 3.639226 1.096544 0.000000 2.722972 3.863146 2.447035 2.107385 2.653521 2.416157 3.648073 3.365268 3.638817 4.193213 1.096221 1.781009 0.000000 3.511848 3.906371 3.937495 2.137066 1.103174 1.800898 1.800580 2.677612 3.679082 3.042836 2.672415 3.678342 3.025906 0.000000 3.508795 4.436302 3.797235 2.128816 2.666900 3.024409 3.670373 2.667218 3.012916 3.675822 1.101552 1.801484 1.799947 2.446073 0.000000 3.508739 3.808687 4.437564 2.129438 2.661732 3.669448 3.008400 1.101647 1.801530 1.799524 2.673962 3.031318 3.677723 2.445510 2.451545 0.000000 4.120866 4.203834 4.781546 4.904339 6.274373 6.738624 6.372858 4.568624 3.664428 4.692551 5.236010 4.460676 5.787902 6.967413 6.031670 5.461005 0.000000 4.098193 4.131732 4.462528 5.289542 6.543986 6.799784 6.594736 5.318531 4.600555 5.368223 5.664692 4.987528 5.962643 7.400657 6.621376 6.328788 1.522697 0.000000 3.160773 3.216827 3.434836 4.512741 5.668526 5.836057 5.710636 4.765718 4.225972 4.802848 4.975532 4.451763 5.170009 6.593209 5.996032 5.824526 2.135250 1.104540 0.000000 4.721265 4.952947 4.866296 5.894448 7.183780 7.335468 7.353691 6.055436 5.294935 6.243362 6.032672 5.261788 6.216925 8.027517 6.998929 7.024923 2.183724 1.099247 1.786668 0.000000 4.779562 4.558091 5.183544 6.047525 7.207277 7.484099 7.110563 5.994998 5.332356 5.865431 6.589790 5.982559 6.895722 8.101186 7.545543 7.028782 2.183977 1.099241 1.788982 1.785687 0.000000 3.792852 4.284148 4.354224 4.242825 5.712428 6.142157 6.061881 4.022274 3.038436 4.496339 4.186532 3.249231 4.759575 6.280791 4.909827 4.777702 1.521727 2.508102 2.734344 2.758879 3.476573 0.000000 2.747015 3.398421 3.281872 3.235903 4.692813 5.058805 5.089653 3.277030 2.462039 3.815192 3.215225 2.375633 3.732805 5.320870 4.054714 4.112611 2.124534 2.712883 2.469437 3.071522 3.723567 1.108698 0.000000 4.313541 4.787253 5.014688 4.385079 5.847982 6.416329 6.226503 3.862289 2.781659 4.408964 4.261984 3.312902 5.016078 6.244991 4.765885 4.417691 2.185180 3.478650 3.743436 3.780613 4.339564 1.100528 1.801490 0.000000 4.458861 5.087972 4.771381 4.961138 6.424044 6.722791 6.874247 4.934501 3.985883 5.498925 4.646033 3.621997 5.054566 6.990618 5.375629 5.639763 2.185397 2.765220 3.099440 2.559930 3.782066 1.099276 1.790403 1.786229 0.000000 3.913339 3.635426 4.859791 4.553576 5.772217 6.407946 5.657837 3.908997 3.143483 3.729088 5.251664 4.699227 5.946545 6.429640 5.954783 4.799726 1.522772 2.512019 2.747332 3.479485 2.757981 2.513244 2.742826 2.757580 3.481766 0.000000 4.430252 4.217547 5.473076 4.700788 5.917985 6.684796 5.839320 3.753992 2.908544 3.623275 5.333961 4.767821 6.176348 6.407673 5.859240 4.452892 2.184613 3.480517 3.755079 4.339578 3.777945 2.760917 3.107401 2.547596 3.775193 1.100181 0.000000 2.919584 2.543246 3.938304 3.633089 4.764941 5.380781 4.601443 3.129771 2.581812 2.865078 4.513804 4.141583 5.162895 5.492014 5.266927 4.128210 2.133426 2.733398 2.503958 3.746713 3.081470 2.748717 2.512677 3.099482 3.760858 1.104423 1.793132 0.000000 4.632760 4.121908 5.547862 5.415309 6.514841 7.136958 6.250087 4.775158 4.124961 4.397800 6.240401 5.746353 6.890665 7.220439 6.964874 5.673227 2.184206 2.766416 3.114115 3.779673 2.556338 3.480288 3.750446 3.773473 4.340683 1.099236 1.784422 1.786542 0.000000 6.337753 6.382919 6.977334 6.987338 8.387623 8.909900 8.486456 6.444797 5.432316 6.563661 7.180492 6.280650 7.787618 8.984564 7.849559 7.181249 2.227380 3.061210 4.065946 3.203120 3.210989 3.056269 4.059042 3.211099 3.196486 3.055002 3.202055 4.060211 3.194136 0.000000 C7H20BIN(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 0 0 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.2278,1.2771,.0684;-3.0571,1.7173,-1.0531;-3.6172,1.9699,.9883;-4.0641,-.105,.0037;-5.4421,.1767,-.463;-5.9122,.884,.2306;-5.3913,.6383,-1.4562;-3.4066,-1.0384,-.9365;-2.3887,-1.2404,-.5827;-3.3463,-.5655,-1.9239;-4.1157,-.7173,1.3488;-3.0915,-.9099,1.69;-4.5892,-.0129,2.0425;-6.0346,-.7526,-.5109;-4.6878,-1.6582,1.3192;-3.977,-1.9783,-1.0051;.8087,.4501,.006;.8059,1.9214,.3982;-.2443,2.2634,.4089;1.2305,2.0771,1.4001;1.3664,2.5363,-.3201;.0449,-.3853,1.023;-.9966,-.0054,1.0292;.0403,-1.453,.7561;.4583,-.2793,2.036;.2533,.255,-1.3984;.262,-.8038,-1.6974;-.7903,.6166,-1.3965;.8178,.8319,-2.1446;2.9216,-.2547,-.0009; 2.0928493 0.2080936 0.2060946 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= 263 263 263 263 263 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -655.746871705083 -655.746871705 1 0.7530 4.668218967317e+02 -2.842504201657e+03 1.026737819931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572718766 LenY= 1572649156 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9046 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.16D-14 1.08D-09 XBig12= 1.44D+02 4.70D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.16D-14 1.08D-09 XBig12= 1.10D+01 6.66D-01. 90 vectors produced by pass 2 Test12= 2.16D-14 1.08D-09 XBig12= 3.48D-01 9.43D-02. 90 vectors produced by pass 3 Test12= 2.16D-14 1.08D-09 XBig12= 6.15D-03 1.03D-02. 90 vectors produced by pass 4 Test12= 2.16D-14 1.08D-09 XBig12= 7.67D-05 1.23D-03. 90 vectors produced by pass 5 Test12= 2.16D-14 1.08D-09 XBig12= 1.00D-06 9.25D-05. 90 vectors produced by pass 6 Test12= 2.16D-14 1.08D-09 XBig12= 8.87D-09 9.15D-06. 28 vectors produced by pass 7 Test12= 2.16D-14 1.08D-09 XBig12= 6.42D-11 7.75D-07. 3 vectors produced by pass 8 Test12= 2.16D-14 1.08D-09 XBig12= 5.12D-13 8.94D-08. 3 vectors produced by pass 9 Test12= 2.16D-14 1.08D-09 XBig12= 5.18D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.30D-15 Solved reduced A of dimension 664 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.829 -8.780 117.007 0.681 -0.024 112.086 163.873 -10.811 131.095 0.125 -0.343 127.252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B H H N C H H C H H C H H H H H C C H H H C H H H C H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.19785 -0.00530 -0.00536 -0.01935 0.05336 0.00054 0.00056 0.01602 0.00017 0.00002 0.01428 0.00010 -0.00004 0.00524 0.00063 0.00088 -0.00227 0.00411 -0.00024 -0.00007 -0.00003 0.02439 -0.00133 -0.00030 -0.00022 0.00600 -0.00011 -0.00038 -0.00000 0.00001 283.79035 -23.68559 -23.96038 -6.25311 59.99161 2.41997 2.50322 18.00508 0.75880 0.07621 16.05861 0.42595 -0.17759 23.44045 2.83283 3.94859 -2.55499 4.62530 -1.06890 -0.33368 -0.11793 27.41755 -5.95137 -1.31869 -0.97582 6.74905 -0.47327 -1.71609 -0.00518 0.00488 101.26346 -8.45161 -8.54966 -2.23127 21.40650 0.86351 0.89321 6.42466 0.27076 0.02719 5.73011 0.15199 -0.06337 8.36414 1.01082 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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) 0 2-A -655.7468717 0.75301 0. 0.750006 1.388E-9 1.927E-6 0.2669482 0.2825012 -655.4643705 -655.4634263 -655.5260057 12.0952796,-9.4776601,-2.6176195,-7.4609561,0.1519673,-0.801311 C01 [X(C7H20B1I1N1)] -2.6442084 0.916686 -0.0197055 0.014687 -0.3353382 0.1088935 -0.4270227 0.2340545 0.076114 0.1421504 0.0872926 0.2149828 -0.0787742 0.0217814 0.041669 0.0756812 -0.1525556 0.0314671 -0.0526387 0.0880319 -0.3163381 -0.1289152 -0.0554461 -0.1407687 0.0367532 -0.2050179 -0.1003262 -0.0957593 -0.1314977 -0.2145987 -0.5859941 0.2015923 -0.0325228 0.1003683 -0.5759974 -0.0097563 -0.0170335 -0.0320571 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0.0444222 0.0356187 -0.0264512 0.0237792 -0.0508729 0.1285519 0.0053907 0.0659763 -0.0547427 -0.0521839 -0.0399624 -0.0070575 0.0507457 1.2038769 0.4990176 0.0562808 0.4883188 0.3361916 0.0324414 0.1049945 0.0441197 0.0972564 -0.2237648 -0.1627465 -0.0248928 -0.0278101 -0.0827168 -0.0263912 -0.0015527 -0.018199 0.0164192 0.0395138 -0.0612306 -0.0082107 -0.129862 -0.0214167 -0.0178291 -0.0184855 -0.0199684 0.0715024 0.0464814 0.0367749 0.0650193 -0.0100227 0.0462323 0.014709 0.0640911 -0.0359045 -0.0655115 0.021786 0.074444 -0.0497347 0.0299565 0.0158083 0.0226859 -0.0720186 0.0680916 -0.0154833 -0.3284202 -0.1116294 -0.056054 -0.1728652 -0.0600633 0.0059911 0.0020839 0.0460702 -0.0158129 0.0246516 0.0238203 -0.0625755 0.0791588 0.0844677 -0.0062193 -0.1342886 -0.0391634 0.0423144 0.060099 0.0356085 0.000592 0.0797622 -0.0906161 -0.0103288 0.0001166 -0.0605729 0.0339285 0.0154484 0.0003903 0.0809716 0.0307933 0.0604228 -0.0085913 0.0285189 0.0078236 -0.0702021 -0.2494358 -0.1069295 0.0536831 -0.1275656 -0.0355819 0.0236782 -0.0737165 -0.0415975 -0.0384841 0.0691614 0.0311041 0.0151913 0.0606411 -0.0879367 -0.0658253 0.0337272 -0.0090568 0.0301482 -0.0081562 -0.0394507 0.0559135 -0.0350696 0.0523082 0.0043104 0.1357666 0.0367533 0.0542072 0.0054426 0.0500258 -0.0841053 0.0489642 0.036015 0.0545244 -0.0224338 0.039853 -0.023025 -0.6869486 -0.2158973 -0.025016 -0.2398877 -0.2792698 -0.0144568 -0.0394478 -0.0171198 -0.1706159 171.9964459|16.8152652|120.7499152|2.3964725|0.7728115|112.1754725 -0.000003353 0.000001785 0.000002199 0.000001322 -0.000000286 -0.000000431 0.000001177 -0.000000404 -0.000001058 0.000010130 -0.000000940 -0.000006286 -0.000006964 -0.000002222 0.000001431 0.000001177 -0.000000395 -0.000000511 0.000001453 -0.000000457 -0.000000907 -0.000002108 0.000000328 0.000001968 0.000001510 0.000001378 -0.000001948 -0.000000736 -0.000001189 -0.000001585 0.000000036 0.000000554 0.000003736 -0.000000711 -0.000001630 0.000002880 -0.000000558 -0.000000772 0.000000104 0.000000475 -0.000000461 -0.000000970 -0.000000180 -0.000001011 -0.000000059 -0.000000387 -0.000000585 -0.000000350 0.000000822 0.000001980 0.000001445 -0.000001493 -0.000001581 0.000001465 -0.000000998 0.000001214 -0.000000099 0.000000337 0.000000883 -0.000000149 0.000000561 0.000001165 -0.000000321 -0.000002426 0.000002031 -0.000002031 0.000000187 -0.000002663 0.000000261 0.000000101 0.000000620 0.000000193 0.000000166 0.000000754 0.000000076 -0.000000116 0.000002387 0.000000181 0.000000609 -0.000000117 -0.000000100 -0.000001082 -0.000001065 -0.000000304 -0.000000097 -0.000001142 0.000000549 0.000001145 0.000001843 0.000000618 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.538,-1.0067,.0224;-3.3602,-1.4275,1.1502;-3.7777,-1.7404,-.9168;-4.5678,.2394,.048;-5.9115,-.2427,.4455;-6.2399,-1.0044,-.2716;-5.8428,-.7008,1.4392;-4.0989,1.2497,1.0211;-3.105,1.5998,.7184;-4.0189,.7818,2.0095;-4.642,.8496,-1.297;-3.6411,1.1912,-1.5869;-4.9742,.0903,-2.0145;-6.634,.5907,.4656;-5.3451,1.6976,-1.2942;-4.8021,2.0966,1.0629;.3283,.3945,.2856;.5577,-1.0582,-.1087;-.4301,-1.5484,-.1719;1.0486,-1.1421,-1.0887;1.1658,-1.592,.6354;-.498,1.1197,-.7665;-1.472,.5932,-.8248;-.6702,2.1731,-.4984;-.0248,1.0834,-1.7581;-.3172,.4949,1.6611;-.4764,1.5412,1.962;-1.296,-.0137,1.6071;.2879,-.0009,2.4333;2.314,1.3973,.398; Gaussian 16 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C7H20BIN)] 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 0 0 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.538,-1.0067,.0224;-3.3602,-1.4275,1.1502;-3.7777,-1.7404,-.9168;-4.5678,.2394,.048;-5.9115,-.2427,.4455;-6.2399,-1.0044,-.2716;-5.8428,-.7008,1.4392;-4.0989,1.2497,1.0211;-3.105,1.5998,.7184;-4.0189,.7818,2.0095;-4.642,.8496,-1.297;-3.6412,1.1912,-1.5869;-4.9742,.0903,-2.0145;-6.634,.5907,.4656;-5.3451,1.6976,-1.2942;-4.8021,2.0966,1.0629;.3283,.3945,.2856;.5577,-1.0582,-.1087;-.4301,-1.5484,-.1719;1.0486,-1.1421,-1.0887;1.1658,-1.592,.6354;-.498,1.1197,-.7665;-1.472,.5932,-.8248;-.6702,2.1731,-.4984;-.0248,1.0834,-1.7581;-.3172,.4949,1.6611;-.4764,1.5412,1.962;-1.296,-.0137,1.6071;.2879,-.0009,2.4333;2.314,1.3973,.398; chk=93_a_tBuI_2.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 29 30 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 1 0 1 1 1 0 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 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_a_tBuI_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 683 A 609 A 609 908 683 50 49 693.2218887755 30 30 30 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 -0.0242754857 0.000000 1.216859 0.000000 1.215676 2.131874 0.000000 1.616695 2.334881 2.339811 0.000000 2.529073 2.899947 2.941510 1.481952 0.000000 2.717797 3.239355 2.649623 2.108328 1.096476 0.000000 2.722671 2.602872 3.300981 2.108371 1.096365 1.782392 0.000000 2.530434 2.780180 3.577612 1.479030 2.417502 3.366880 2.649618 0.000000 2.732348 3.068539 3.779351 2.107098 3.368366 4.193960 3.647977 1.096323 0.000000 2.716317 2.460266 3.870767 2.107848 2.660388 3.650569 2.418631 1.096485 1.780806 0.000000 2.530836 3.580064 2.756761 1.478775 2.416890 2.653665 3.366400 2.414236 2.643256 3.365363 0.000000 2.725989 3.798424 3.010349 2.106488 3.367720 3.647472 4.193357 2.648439 2.401760 3.639226 1.096544 0.000000 2.722972 3.863146 2.447035 2.107385 2.653521 2.416157 3.648073 3.365268 3.638817 4.193213 1.096221 1.781009 0.000000 3.511848 3.906371 3.937495 2.137066 1.103174 1.800898 1.800580 2.677612 3.679082 3.042836 2.672415 3.678342 3.025906 0.000000 3.508795 4.436302 3.797235 2.128816 2.666900 3.024409 3.670373 2.667218 3.012916 3.675822 1.101552 1.801484 1.799947 2.446073 0.000000 3.508739 3.808687 4.437564 2.129438 2.661732 3.669448 3.008400 1.101647 1.801530 1.799524 2.673962 3.031318 3.677723 2.445510 2.451545 0.000000 4.120866 4.203834 4.781546 4.904339 6.274373 6.738624 6.372858 4.568624 3.664428 4.692551 5.236010 4.460676 5.787902 6.967413 6.031670 5.461005 0.000000 4.098193 4.131732 4.462528 5.289542 6.543986 6.799784 6.594736 5.318531 4.600555 5.368223 5.664692 4.987528 5.962643 7.400657 6.621376 6.328788 1.522697 0.000000 3.160773 3.216827 3.434836 4.512741 5.668526 5.836057 5.710636 4.765718 4.225972 4.802848 4.975532 4.451763 5.170009 6.593209 5.996032 5.824526 2.135250 1.104540 0.000000 4.721265 4.952947 4.866296 5.894448 7.183780 7.335468 7.353691 6.055436 5.294935 6.243362 6.032672 5.261788 6.216925 8.027517 6.998929 7.024923 2.183724 1.099247 1.786668 0.000000 4.779562 4.558091 5.183544 6.047525 7.207277 7.484099 7.110563 5.994998 5.332356 5.865431 6.589790 5.982559 6.895722 8.101186 7.545543 7.028782 2.183977 1.099241 1.788982 1.785687 0.000000 3.792852 4.284148 4.354224 4.242825 5.712428 6.142157 6.061881 4.022274 3.038436 4.496339 4.186532 3.249231 4.759575 6.280791 4.909827 4.777702 1.521727 2.508102 2.734344 2.758879 3.476573 0.000000 2.747015 3.398421 3.281872 3.235903 4.692813 5.058805 5.089653 3.277030 2.462039 3.815192 3.215225 2.375633 3.732805 5.320870 4.054714 4.112611 2.124534 2.712883 2.469437 3.071522 3.723567 1.108698 0.000000 4.313541 4.787253 5.014688 4.385079 5.847982 6.416329 6.226503 3.862289 2.781659 4.408964 4.261984 3.312902 5.016078 6.244991 4.765885 4.417691 2.185180 3.478650 3.743436 3.780613 4.339564 1.100528 1.801490 0.000000 4.458861 5.087972 4.771381 4.961138 6.424044 6.722791 6.874247 4.934501 3.985883 5.498925 4.646033 3.621997 5.054566 6.990618 5.375629 5.639763 2.185397 2.765220 3.099440 2.559930 3.782066 1.099276 1.790403 1.786229 0.000000 3.913339 3.635426 4.859791 4.553576 5.772217 6.407946 5.657837 3.908997 3.143483 3.729088 5.251664 4.699227 5.946545 6.429640 5.954783 4.799726 1.522772 2.512019 2.747332 3.479485 2.757981 2.513244 2.742826 2.757580 3.481766 0.000000 4.430252 4.217547 5.473076 4.700788 5.917985 6.684796 5.839320 3.753992 2.908544 3.623275 5.333961 4.767821 6.176348 6.407673 5.859240 4.452892 2.184613 3.480517 3.755079 4.339578 3.777945 2.760917 3.107401 2.547596 3.775193 1.100181 0.000000 2.919584 2.543246 3.938304 3.633089 4.764941 5.380781 4.601443 3.129771 2.581812 2.865078 4.513804 4.141583 5.162895 5.492014 5.266927 4.128210 2.133426 2.733398 2.503958 3.746713 3.081470 2.748717 2.512677 3.099482 3.760858 1.104423 1.793132 0.000000 4.632760 4.121908 5.547862 5.415309 6.514841 7.136958 6.250087 4.775158 4.124961 4.397800 6.240401 5.746353 6.890665 7.220439 6.964874 5.673227 2.184206 2.766416 3.114115 3.779673 2.556338 3.480288 3.750446 3.773473 4.340683 1.099236 1.784422 1.786542 0.000000 6.337753 6.382919 6.977334 6.987338 8.387623 8.909900 8.486456 6.444797 5.432316 6.563661 7.180492 6.280650 7.787618 8.984564 7.849559 7.181249 2.227380 3.061210 4.065946 3.203120 3.210989 3.056269 4.059042 3.211099 3.196486 3.055002 3.202055 4.060211 3.194136 0.000000 C7H20BIN(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 0 0 235.79707000000002 AuxInfo=1/0/N:18,22,26,17,30;5,8,11,1,4/E:2*(1,2,3)/CRV:;5.4/rA:30nBHHN4CHHCHHCHHHHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-3.2278,1.2771,.0684;-3.0571,1.7173,-1.0531;-3.6172,1.9699,.9883;-4.0641,-.105,.0037;-5.4421,.1767,-.463;-5.9122,.884,.2306;-5.3913,.6383,-1.4562;-3.4066,-1.0384,-.9365;-2.3887,-1.2404,-.5827;-3.3463,-.5655,-1.9239;-4.1157,-.7173,1.3488;-3.0915,-.9099,1.69;-4.5892,-.0129,2.0425;-6.0346,-.7526,-.5109;-4.6878,-1.6582,1.3192;-3.977,-1.9783,-1.0051;.8087,.4501,.006;.8059,1.9214,.3982;-.2443,2.2634,.4089;1.2305,2.0771,1.4001;1.3664,2.5363,-.3201;.0449,-.3853,1.023;-.9966,-.0054,1.0292;.0403,-1.453,.7561;.4583,-.2793,2.036;.2533,.255,-1.3984;.262,-.8038,-1.6974;-.7903,.6166,-1.3965;.8178,.8319,-2.1446;2.9216,-.2547,-.0009; 2.0928493 0.2080936 0.2060946 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= 680 680 680 680 680 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -655.956758529049 -656.050879468901 -0.094120939852 -656.149226567488 -0.098347098586 -656.149493557837 -0.000266990349 -656.149553671704 -0.000060113867 -656.149560990936 -0.000007319232 -656.149561270321 -0.000000279386 -656.149561334492 -0.000000064170 -656.149561347014 -0.000000012523 -656.149561349665 -0.000000002651 -656.149561350023 -0.000000000358 -656.149561350046 -0.000000000023 -656.149561350 12 0.7531 4.695044210585e+02 -2.845919786259e+03 1.027068190561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571916098 LenY= 1571448926 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. 0.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B H H N C H H C H H C H H H H H C C H H H C H H H C H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.11866 -0.00517 -0.00508 -0.00983 0.04462 0.00049 0.00049 0.01203 0.00011 -0.00006 0.01056 0.00006 -0.00011 0.00575 0.00065 0.00091 -0.00128 0.00279 -0.00028 -0.00008 -0.00002 0.01827 -0.00158 -0.00029 -0.00021 0.00424 -0.00010 -0.00042 0.00002 0.00001 170.19876 -23.09948 -22.69061 -3.17709 50.15895 2.17331 2.19231 13.52843 0.48692 -0.27438 11.87688 0.24722 -0.47150 25.68198 2.90520 4.08910 -1.43376 3.14020 -1.24723 -0.35137 -0.11010 20.53734 -7.06567 -1.27567 -0.92176 4.76802 -0.46434 -1.88495 0.07203 0.00876 60.73115 -8.24247 -8.09657 -1.13366 17.89796 0.77549 0.78227 4.82728 0.17375 -0.09790 4.23796 0.08821 -0.16824 9.16397 1.03665 1.45909 -0.51160 1.12050 -0.44504 -0.12538 -0.03929 7.32823 -2.52121 -0.45519 -0.32891 1.70135 -0.16569 -0.67260 0.02570 0.00313 56.77220 -7.70516 -7.56877 -1.05976 16.73122 0.72494 0.73128 4.51260 0.16242 -0.09152 3.96170 0.08246 -0.15728 8.56659 0.96907 1.36398 -0.47825 1.04746 -0.41603 -0.11720 -0.03673 6.85052 -2.35685 -0.42552 -0.30747 1.59044 -0.15489 -0.62875 0.02403 0.00292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.297029 0.000746 0.001123 0.010469 0.021708 0.009405 0.002246 -0.005348 -0.004954 -0.004481 0.006083 -0.004709 0.001125 0.002142 -0.000446 -0.001863 0.000983 0.011736 0.011311 0.002727 0.002508 0.039567 0.021257 0.000957 0.002281 0.013424 0.001063 0.007725 0.001786 0.005166 -0.135530 -0.025266 -0.011452 -0.008686 -0.011809 -0.003569 -0.004205 0.004634 0.011430 0.000158 -0.000844 0.005749 -0.002855 0.001073 0.002774 0.004066 -0.000713 -0.004469 -0.003558 -0.001618 -0.000961 -0.015976 -0.007023 0.003234 -0.003421 -0.007101 -0.000191 -0.008354 -0.001816 -0.002402 -0.161499 0.024519 0.010330 -0.001783 -0.009899 -0.005837 0.001959 0.000714 -0.006476 0.004323 -0.005239 -0.001040 0.001731 -0.003215 -0.002328 -0.002203 -0.000270 -0.007267 -0.007752 -0.001109 -0.001547 -0.023591 -0.014234 -0.004192 0.001140 -0.006322 -0.000872 0.000629 0.000030 -0.002764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.213708 -0.009282 -0.024633 0.001564 0.009234 0.000479 0.002673 0.005355 -0.001933 0.001317 0.007913 0.003898 0.003354 0.003622 0.003408 0.002323 0.000570 -0.002742 0.006781 0.001188 0.001633 -0.022539 -0.021653 -0.003878 -0.002247 -0.006319 -0.002205 -0.004471 -0.000038 -0.001800 0.166300 -0.003137 -0.001837 0.002844 0.009818 -0.002709 0.007450 0.007230 -0.000077 0.002454 -0.007811 -0.000939 -0.006300 0.001236 -0.001243 0.001047 -0.000323 -0.000548 0.000995 0.001670 -0.000912 0.000624 0.011578 0.000689 0.003923 -0.002967 -0.002123 -0.011736 -0.002659 -0.000646 -0.068312 -0.027678 0.027411 0.001134 0.002987 0.001485 0.000019 0.010856 0.007524 0.007318 -0.007086 -0.010513 -0.004289 0.000444 -0.002323 0.002489 -0.000247 0.000347 0.000387 0.000510 -0.000659 -0.000731 -0.007099 0.000558 -0.000489 0.000734 0.001700 0.002752 -0.000460 0.000156 0.3796 0.9251 0.001 -0.2659 0.108 0.9579 0.8861 -0.3639 0.287 -0.2233 -0.2154 0.4387 -38.233 -36.872 75.105 -13.642 -13.157 26.799 -12.753 -12.299 25.052 1 B 11 0.2332 0.8894 0.3932 0.9721 -0.2023 -0.1189 0.0262 -0.41 0.9117 -0.0399 0.0031 0.0369 -21.309 1.634 19.675 -7.604 0.583 7.021 -7.108 0.545 6.563 2 H 1 0.4544 0.7891 -0.4133 0.7682 -0.1122 0.6303 -0.4511 0.6039 0.6572 -0.04 0.0032 0.0368 -21.337 1.714 19.623 -7.614 0.612 7.002 -7.117 0.572 6.546 3 H 1 -0.0603 0.9893 -0.1329 -0.229 0.1159 0.9665 0.9715 0.0887 0.2196 -0.0089 -0.0023 0.0113 -0.345 -0.09 0.434 -0.123 -0.032 0.155 -0.115 -0.03 0.145 4 N 14 -0.1734 0.9505 -0.2579 -0.3175 0.194 0.9282 0.9323 0.2428 0.2682 -0.0143 -0.0126 0.0269 -1.919 -1.695 3.615 -0.685 -0.605 1.29 -0.64 -0.565 1.206 5 C 13 0.1602 -0.4108 0.8975 0.0543 0.9116 0.4075 0.9856 0.0165 -0.1684 -0.007 -0.0029 0.0099 -3.735 -1.535 5.269 -1.333 -0.548 1.88 -1.246 -0.512 1.758 6 H 1 -0.6014 0.6149 0.51 0.3487 0.7764 -0.5249 0.7188 0.1379 0.6814 -0.0068 -0.003 0.0098 -3.63 -1.61 5.24 -1.295 -0.575 1.87 -1.211 -0.537 1.748 7 H 1 0.696 0.2388 -0.6772 -0.6185 0.6785 -0.3964 0.3648 0.6947 0.6199 -0.0105 -0.0066 0.0171 -1.415 -0.884 2.299 -0.505 -0.316 0.82 -0.472 -0.295 0.767 8 C 13 -0.1389 -0.3493 0.9267 0.9857 0.0411 0.1632 -0.0951 0.9361 0.3386 -0.0093 -0.005 0.0143 -4.962 -2.693 7.655 -1.771 -0.961 2.732 -1.655 -0.898 2.554 9 H 1 0.5355 0.6123 -0.5816 0.8246 -0.5279 0.2034 0.1825 0.5885 0.7876 -0.0056 -0.0047 0.0104 -3.01 -2.518 5.527 -1.074 -0.898 1.972 -1.004 -0.84 1.844 10 H 1 0.1762 0.4758 0.8617 -0.6551 0.7101 -0.258 0.7347 0.5191 -0.4368 -0.0107 -0.0056 0.0163 -1.442 -0.747 2.19 -0.515 -0.267 0.781 -0.481 -0.249 0.73 11 C 13 -0.3599 0.5955 0.7182 0.9126 0.0647 0.4036 0.1939 0.8007 -0.5668 -0.0093 -0.0048 0.0141 -4.955 -2.587 7.541 -1.768 -0.923 2.691 -1.653 -0.863 2.515 12 H 1 0.2366 0.7319 0.639 0.7433 -0.5599 0.3661 -0.6257 -0.3883 0.6765 -0.0055 -0.0045 0.01 -2.943 -2.403 5.346 -1.05 -0.857 1.907 -0.982 -0.802 1.783 13 H 1 -0.2959 0.1416 0.9447 -0.5849 0.755 -0.2964 0.7552 0.6403 0.1406 -0.0035 -0.0019 0.0054 -1.887 -1.017 2.904 -0.673 -0.363 1.036 -0.629 -0.339 0.969 14 H 1 -0.08 0.3987 0.9136 0.8605 -0.4349 0.2652 0.5031 0.8074 -0.3083 -0.0032 -0.0026 0.0058 -1.725 -1.361 3.087 -0.616 -0.486 1.101 -0.575 -0.454 1.03 15 H 1 -0.3988 -0.1812 0.899 0.8611 -0.4112 0.2991 0.3154 0.8934 0.32 -0.0032 -0.0026 0.0058 -1.691 -1.392 3.083 -0.603 -0.497 1.1 -0.564 -0.464 1.028 16 H 1 -0.2416 0.941 0.2369 0.3006 -0.1595 0.9403 0.9226 0.2984 -0.2444 -9.0E-4 -3.0E-4 0.0013 -0.124 -0.044 0.168 -0.044 -0.016 0.06 -0.041 -0.015 0.056 17 C 13 0.013 -0.1087 0.994 0.1652 0.9806 0.1051 0.9862 -0.1628 -0.0307 -0.0073 -0.0049 0.0122 -0.981 -0.657 1.638 -0.35 -0.234 0.584 -0.327 -0.219 0.546 18 C 13 -0.0455 -0.0184 0.9988 -0.3614 0.9324 7.0E-4 0.9313 0.3609 0.0491 -0.0078 -0.0062 0.014 -4.164 -3.301 7.465 -1.486 -1.178 2.664 -1.389 -1.101 2.49 19 H 1 -0.1207 0.9367 -0.3286 -0.3994 0.2572 0.88 0.9088 0.2374 0.343 -0.0019 -0.0017 0.0037 -1.04 -0.917 1.957 -0.371 -0.327 0.698 -0.347 -0.306 0.653 20 H 1 -0.0598 0.607 0.7925 -0.4252 0.7028 -0.5704 0.9031 0.3711 -0.216 -0.002 -0.0014 0.0034 -1.058 -0.755 1.812 -0.377 -0.269 0.647 -0.353 -0.252 0.605 21 H 1 0.2695 0.7794 0.5655 -0.1982 -0.5298 0.8246 0.9424 -0.3344 0.0117 -0.0243 -0.0233 0.0476 -3.261 -3.123 6.384 -1.164 -1.114 2.278 -1.088 -1.042 2.129 22 C 13 0.3099 0.828 0.4673 -0.4298 -0.3164 0.8457 0.8481 -0.4629 0.2578 -0.0191 -0.0175 0.0366 -10.209 -9.317 19.526 -3.643 -3.325 6.967 -3.405 -3.108 6.513 23 H 1 -0.2606 -0.1988 0.9448 0.7572 0.5651 0.3278 -0.599 0.8007 0.0033 -0.0045 -0.0016 0.0061 -2.401 -0.874 3.275 -0.857 -0.312 1.169 -0.801 -0.292 1.092 24 H 1 0.4275 0.8753 -0.2259 -0.4938 0.4354 0.7527 0.7572 -0.2103 0.6184 -0.0044 -0.0017 0.0061 -2.344 -0.916 3.26 -0.836 -0.327 1.163 -0.782 -0.306 1.087 25 H 1 0.2778 0.9595 0.0464 0.1197 -0.0825 0.9894 0.9531 -0.2693 -0.1378 -0.0089 -0.0067 0.0156 -1.194 -0.905 2.098 -0.426 -0.323 0.749 -0.398 -0.302 0.7 26 C 13 0.2905 -0.392 0.8729 0.6531 0.7479 0.1186 0.6993 -0.5357 -0.4733 -0.0023 -0.0018 0.0042 -1.25 -0.985 2.235 -0.446 -0.352 0.798 -0.417 -0.329 0.746 27 H 1 0.3254 0.9377 0.1217 0.521 -0.2853 0.8045 0.7891 -0.1984 -0.5814 -0.0095 -0.0079 0.0175 -5.095 -4.241 9.335 -1.818 -1.513 3.331 -1.699 -1.415 3.114 28 H 1 0.4091 0.6767 0.6122 -0.4242 0.735 -0.5289 0.8079 0.0433 -0.5877 -0.0023 -0.0015 0.0037 -1.203 -0.781 1.984 -0.429 -0.279 0.708 -0.401 -0.26 0.662 29 H 1 PT2857.100S Tue Dec 3 18:49:42 2024 -14.53292 -10.34242 -10.34210 -10.34093 -10.34092 -10.27693 -10.27581 -10.27229 -6.92836 -6.80396 -4.94722 -4.93690 -4.93689 -1.98156 -1.97852 -1.97851 -1.96963 -1.96963 -1.09670 -0.92042 -0.84800 -0.84740 -0.78640 -0.78332 -0.75606 -0.74827 -0.65422 -0.62453 -0.60247 -0.60231 -0.54157 -0.52956 -0.52813 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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)|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) GINC-NODO01 BPR 2024-12-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.1495614 S2=0.753132 S2-1=0. S2A=0.750007 RMSD=7.584e-09 Dipole=-2.606444,0.853076,-0.023996 Quadrupole=11.240805,-8.9904188,-2.2503862,-7.5896878,0.1059392,-0.7926794 PG=C01 [X(C7H20B1I1N1)] 0 -3.5380400574 -1.0066902523 0.0223564066 0 -3.3601647427 -1.4274694814 1.1502087772 0 -3.7776765082 -1.740436852 -0.9168233777 0 -4.5677867831 0.2393715658 0.0479560289 0 -5.9115442752 -0.2427428683 0.4455276343 0 -6.2398889096 -1.0044077466 -0.2716309676 0 -5.8427820286 -0.7008197259 1.4392349239 0 -4.0988696002 1.2496635392 1.0210725174 0 -3.1050379641 1.5998004045 0.7183736467 0 -4.0188883948 0.7817509854 2.0094753808 0 -4.6419860644 0.8495746438 -1.2970057357 0 -3.6411498176 1.1912203719 -1.5868585589 0 -4.9741979055 0.0902607376 -2.0144857824 0 -6.6339897535 0.5907211645 0.4655822391 0 -5.3450564531 1.697572361 -1.2941913746 0 -4.8020776077 2.0966427651 1.0629236443 0 0.328333953 0.3945202034 0.2855998717 0 0.5577308804 -1.0582274517 -0.108743677 0 -0.4300914509 -1.5483529484 -0.1719244341 0 1.0486308001 -1.1420651801 -1.0887095216 0 1.1657724029 -1.591956959 0.6354001161 0 -0.4979935038 1.1196956652 -0.7665207247 0 -1.4719685516 0.5932151185 -0.8248397603 0 -0.6702009405 2.1730807463 -0.4984034222 0 -0.0248074317 1.0834494574 -1.758079692 0 -0.3172020358 0.4949460118 1.6611110723 0 -0.4764069488 1.541151993 1.9619532945 0 -1.2960254995 -0.0137151462 1.6070782212 0 0.2879097437 -0.000851262 2.4333439712 0 2.3140420482 1.3972879696 0.3980304529