Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 73 74 344 (5D, 7F) def2SVP 96 96 C1[X(C12H16BIN3O)] C1[X(C12H16BIN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 339.8633699999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.6935,-.4849,-1.0525;3.3694,-1.6588,-.8584;3.6978,-2.1025,.4399;3.3165,-1.2745,1.5179;2.6421,-.1033,1.3046;2.2932,.3174,.0191;4.2322,-3.038,.6031;3.6522,-2.242,-1.7367;3.5523,-1.5531,2.5465;2.3236,.5662,2.102;-2.0503,-.0375,.616;-1.347,-1.7675,-.5932;.33,3.2625,.7844;.2081,2.7451,-1.6661;.0595,3.9319,1.6211;-.1656,3.0141,-2.6707;1.5092,1.5116,-.1863;1.1927,2.3464,.9676;1.0784,1.8247,-1.5467;2.4223,-.0993,-2.0339;-.8659,-1.2225,-1.9312;-.053,-.493,-1.8166;-.4854,-2.0654,-2.5338;-1.6827,-.7452,-2.4916;-2.5346,-2.7066,-.766;-2.9063,-3.0778,.1996;-3.3652,-2.2226,-1.2991;-2.207,-3.5758,-1.362;-.2197,-2.4299,.188;.6204,-1.7452,.3593;-.5662,-2.8092,1.1597;.1587,-3.2843,-.399;-.3836,3.5154,-.517;-1.372,4.2857,-.6312; /usr/local/CompChem/Gaussian/g16/g16 Output=14_adduct_tBuI.log chk=14_adduct_tBuI.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 31 32 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 1 1 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 0 0 0 0 0 2 1 1 1 1 5 0 0 0 1 1 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/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 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 13 14 14 14 17 17 19 20 21 21 21 25 25 25 29 29 29 33 2 6 20 3 8 4 7 5 9 6 10 17 12 21 25 29 15 18 33 16 19 33 18 19 22 22 22 23 24 26 27 28 30 31 32 34 1.3684 1.3972 1.0888 1.4108 1.0916 1.4118 1.0898 1.3681 1.0914 1.3969 1.0888 1.4433 2.2248 1.5228 1.5239 1.5231 1.1052 1.2716 1.5055 1.1051 1.2724 1.5046 1.4589 1.461 2.5932 2.5158 1.0982 1.1037 1.0996 1.0992 1.0992 1.1037 1.0972 1.0992 1.1035 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 21 21 25 15 15 18 16 16 19 6 6 18 13 14 14 17 1 12 12 12 22 22 23 19 19 20 12 12 12 26 26 27 12 12 12 30 30 31 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 18 19 19 19 20 21 21 21 21 21 21 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 20 20 3 8 8 4 7 7 5 9 9 6 10 10 5 17 17 21 25 29 25 29 29 18 33 33 19 33 33 18 19 19 17 17 22 22 22 22 23 24 23 24 24 20 21 21 26 27 28 27 28 28 30 31 32 31 32 32 14 34 34 121.6921 123.6864 114.6215 121.0136 118.1797 120.8062 117.0936 121.4645 121.4385 121.0696 120.7704 118.1601 121.6298 123.8062 114.5598 117.4698 121.4427 121.0538 107.4069 107.1255 107.061 111.5415 111.8644 111.5309 119.5621 115.8873 124.5495 119.5172 115.891 124.5896 118.6059 118.0309 123.3625 116.4504 116.3607 109.7744 91.9501 96.4184 112.3252 108.3777 111.6192 108.0078 108.343 108.0193 55.9338 158.0475 145.4046 111.8408 111.8709 108.3738 108.6162 107.9869 108.008 112.0494 111.7259 108.525 108.5831 107.6802 108.1239 112.8159 123.6154 123.5684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 20 20 2 2 20 20 2 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 5 5 11 11 11 25 25 25 29 29 29 11 11 11 21 21 21 29 29 29 11 11 11 21 21 21 25 25 25 15 33 15 15 18 18 16 16 33 33 16 16 19 19 6 19 6 6 18 18 14 14 17 17 1 1 12 12 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 21 21 21 21 21 21 2 2 2 2 6 6 6 6 20 20 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 18 18 33 33 33 33 19 19 19 19 33 33 33 33 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 3 8 3 8 5 17 5 17 22 22 4 7 4 7 5 9 5 9 6 10 6 10 1 17 1 17 18 19 18 19 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 17 17 14 34 14 34 17 22 17 22 13 34 13 34 13 13 14 22 14 22 20 21 20 21 19 21 19 20 19 20 19 20 -0.4248 179.8377 179.7012 -0.0363 1.7908 -176.1171 -178.3245 3.7676 109.6061 -70.276 -0.9141 179.7498 178.8165 -0.5197 0.859 -179.1708 -179.8047 0.1655 0.5373 179.7552 -179.4337 -0.2157 -1.846 176.0705 178.8685 -3.215 -176.3913 3.3155 5.7755 -174.5178 59.1262 178.3737 -62.7911 176.2252 -64.5273 54.3079 -58.0744 61.1731 -179.9916 -60.908 61.1967 -179.8335 -178.1773 -56.0726 62.8971 55.9382 178.0429 -62.9874 -60.3609 61.7467 -179.1307 57.0475 179.1551 -61.7223 -177.2462 -55.1386 63.984 -179.3602 1.0323 169.4609 -10.7435 -10.9187 168.877 -179.1198 -76.4979 0.3146 102.9366 -170.392 9.8122 10.1551 -169.6407 -169.1038 11.2062 168.4225 55.1771 -11.8857 -125.1312 161.9653 -6.7017 -79.0642 112.2687 102.3923 -85.0419 -92.3189 104.3422 148.2175 -15.1215 31.4443 -131.8947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 363 A 344 A 604 363 1520.2688241347 34 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 79 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00142 0.00375 0.00460 0.00468 0.00598 0.00837 0.00980 0.01390 0.01416 0.01750 0.01840 0.01903 0.01989 0.02068 0.02140 0.02200 0.02246 0.02281 0.02330 0.02382 0.02421 0.02653 0.03060 0.03196 0.03894 0.04191 0.05169 0.05302 0.05408 0.05653 0.05861 0.05932 0.07182 0.07494 0.08560 0.09152 0.09356 0.11164 0.12710 0.13361 0.15719 0.15893 0.15955 0.15982 0.16007 0.16012 0.16030 0.16059 0.16063 0.16110 0.16143 0.17001 0.17223 0.19059 0.19742 0.20646 0.22085 0.23229 0.23815 0.24442 0.25142 0.28505 0.29302 0.29850 0.30599 0.31177 0.31527 0.32304 0.33118 0.33161 0.33280 0.33333 0.33345 0.33728 0.33772 0.33794 0.33874 0.34241 0.34633 0.34650 0.34819 0.34889 0.35016 0.37286 0.39247 0.40814 0.41161 0.43733 0.48580 0.49695 0.50894 0.52210 0.68110 0.72773 0.92233 -4.03862145e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.61447 2.54410 2.06359 2.63418 2.05956 2.63465 2.06308 2.61522 2.05976 2.54379 2.06404 2.92548 4.21923 2.87725 2.87884 2.87761 2.08226 2.46738 2.76608 2.08228 2.47036 2.76252 2.67021 2.67030 5.53251 8.02278 2.07405 2.08486 2.07687 2.07727 2.07708 2.08529 2.07736 2.07765 2.08590 2.35214 2.11139 2.17432 1.99744 2.07756 2.08532 2.12026 2.08087 2.10116 2.10114 2.07824 2.12014 2.08478 2.11032 2.17660 1.99625 2.10797 2.08918 2.08487 1.87175 1.86264 1.87320 1.94877 1.95230 1.94947 2.10378 2.01779 2.16161 2.10285 2.01837 2.16192 2.02495 2.02378 2.23409 1.99858 1.99783 1.43704 1.16753 1.44605 1.95589 1.89362 1.95181 1.87979 1.89305 1.88716 0.55308 2.42429 2.18422 1.95274 1.95290 1.88938 1.89677 1.88520 1.88448 1.95635 1.95006 1.88647 1.91047 1.87348 1.88384 2.01215 2.13558 2.13545 0.00566 3.13798 -3.12693 0.00540 -0.00801 -3.09728 3.12544 0.03616 2.46243 -0.67068 -0.00183 3.13460 -3.13395 0.00247 0.00032 3.13515 -3.13610 -0.00128 -0.00257 3.13303 -3.13754 -0.00194 0.00643 3.09583 -3.12975 -0.04035 -3.11721 0.05094 0.07601 -3.03902 1.04084 3.11411 -1.08915 3.07546 -1.13445 0.94548 -1.00851 1.06476 -3.13850 -1.07355 1.05977 3.13430 -3.11371 -0.98038 1.09415 0.96872 3.10204 -1.10661 -1.10180 1.04998 3.12020 0.94668 3.09846 -1.11451 -3.13768 -0.98590 1.08432 3.14105 0.00529 3.12971 -0.01524 -0.01746 3.12079 -3.13196 -2.08044 -0.00106 1.05046 -3.13674 0.00820 0.01507 -3.12317 -3.09972 0.01156 3.09762 1.88806 -0.01368 -1.22324 2.86501 1.48524 -1.31014 -2.68992 2.17184 -1.87942 0.86895 0.18643 -1.21247 -1.89499 3.03215 2.34963 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00007 -0.00005 0.00006 0.00002 0.00004 -0.00000 -0.00002 -0.00007 0.00001 -0.00004 -0.00040 -0.00035 -0.00035 -0.00030 0.00026 0.00026 0.00026 0.00032 0.00033 0.00032 0.00018 0.00019 0.00019 0.00001 -0.00000 0.00000 -0.00005 -0.00007 -0.00006 0.00007 0.00006 0.00006 0.00005 -0.00003 0.00004 0.00013 0.00005 0.00012 -0.00002 -0.00010 -0.00003 0.00001 -0.00001 -0.00009 -0.00002 -0.00008 -0.00001 -0.00001 -0.00014 -0.00003 -0.00016 0.00008 0.00001 0.00010 0.00003 0.00015 0.00009 -0.00013 -0.00017 -0.00007 -0.00011 -0.00025 -0.00005 -0.00025 -0.00006 -0.00048 -0.00020 -0.00043 -0.00056 -0.00050 -0.00063 -0.00046 -0.00059 2.61449 2.54406 2.06361 2.63417 2.05955 2.63465 2.06308 2.61521 2.05976 2.54381 2.06403 2.92544 4.21939 2.87724 2.87886 2.87759 2.08225 2.46738 2.76608 2.08228 2.47034 2.76253 2.67023 2.67026 5.53306 8.02200 2.07406 2.08487 2.07687 2.07727 2.07708 2.08529 2.07735 2.07764 2.08589 2.35212 2.11141 2.17415 1.99759 2.07757 2.08529 2.12028 2.08084 2.10118 2.10115 2.07825 2.12016 2.08476 2.11034 2.17659 1.99624 2.10793 2.08920 2.08487 1.87181 1.86269 1.87324 1.94870 1.95227 1.94943 2.10377 2.01780 2.16160 2.10286 2.01835 2.16193 2.02495 2.02376 2.23411 1.99858 1.99782 1.43715 1.16737 1.44598 1.95595 1.89367 1.95177 1.87974 1.89304 1.88716 0.55326 2.42437 2.18409 1.95274 1.95287 1.88939 1.89677 1.88520 1.88448 1.95628 1.95007 1.88652 1.91044 1.87349 1.88388 2.01215 2.13559 2.13545 0.00575 3.13800 -3.12673 0.00551 -0.00807 -3.09729 3.12528 0.03606 2.46222 -0.67079 -0.00188 3.13460 -3.13393 0.00255 0.00030 3.13515 -3.13617 -0.00132 -0.00251 3.13305 -3.13750 -0.00194 0.00641 3.09576 -3.12973 -0.04038 -3.11761 0.05060 0.07566 -3.03932 1.04109 3.11438 -1.08889 3.07578 -1.13412 0.94580 -1.00833 1.06496 -3.13831 -1.07354 1.05977 3.13431 -3.11376 -0.98045 1.09409 0.96879 3.10211 -1.10654 -1.10175 1.04995 3.12024 0.94681 3.09851 -1.11439 -3.13770 -0.98600 1.08429 3.14106 0.00529 3.12962 -0.01526 -0.01753 3.12078 -3.13197 -2.08057 -0.00109 1.05031 -3.13667 0.00821 0.01517 -3.12314 -3.09957 0.01165 3.09749 1.88789 -0.01374 -1.22334 2.86477 1.48518 -1.31040 -2.68998 2.17136 -1.87962 0.86852 0.18586 -1.21297 -1.89562 3.03169 2.34904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001788 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.913034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 13 14 14 14 17 17 19 20 21 21 21 25 25 25 29 29 29 33 2 6 20 3 8 4 7 5 9 6 10 17 12 21 25 29 15 18 33 16 19 33 18 19 22 22 22 23 24 26 27 28 30 31 32 34 1.3835 1.3463 1.092 1.3939 1.0899 1.3942 1.0917 1.3839 1.09 1.3461 1.0922 1.5481 2.2327 1.5226 1.5234 1.5228 1.1019 1.3057 1.4637 1.1019 1.3073 1.4619 1.413 1.4131 2.9277 4.2455 1.0975 1.1033 1.099 1.0992 1.0991 1.1035 1.0993 1.0994 1.1038 1.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 21 21 25 15 15 18 16 16 19 6 6 18 13 14 14 17 1 12 12 12 22 22 23 19 19 20 12 12 12 26 26 27 12 12 12 30 30 31 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 18 19 19 19 20 21 21 21 21 21 21 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 20 20 3 8 8 4 7 7 5 9 9 6 10 10 5 17 17 21 25 29 25 29 29 18 33 33 19 33 33 18 19 19 17 17 22 22 22 22 23 24 23 24 24 20 21 21 26 27 28 27 28 28 30 31 32 31 32 32 14 34 34 120.9738 124.5793 114.4452 119.0356 119.4802 121.482 119.2248 120.3878 120.3866 119.0744 121.4752 119.4492 120.9124 124.71 114.3769 120.7776 119.701 119.4542 107.2434 106.7213 107.3263 111.6564 111.8583 111.6964 120.5377 115.6106 123.851 120.4844 115.6442 123.8688 116.0208 115.9543 128.0041 114.5105 114.4672 82.3363 66.8947 82.8528 112.0643 108.4964 111.8306 107.7041 108.4636 108.1265 31.6891 138.9017 125.1466 111.8839 111.8927 108.2534 108.6767 108.0138 107.9726 112.0907 111.7302 108.0867 109.4619 107.3424 107.9363 115.2879 122.3598 122.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 20 20 2 2 20 20 2 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 5 5 11 11 11 25 25 25 29 29 29 11 11 11 21 21 21 29 29 29 11 11 11 21 21 21 25 25 25 15 33 15 15 18 18 16 16 33 33 16 16 19 19 6 19 6 6 18 18 14 14 17 17 1 1 12 12 23 23 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 21 21 21 21 21 2 2 2 2 6 6 6 6 20 20 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 18 18 33 33 33 33 19 19 19 19 33 33 33 33 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 3 8 3 8 5 17 5 17 22 22 4 7 4 7 5 9 5 9 6 10 6 10 1 17 1 17 18 19 18 19 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 17 17 14 34 14 34 17 22 17 22 13 34 13 34 13 13 14 22 14 22 20 21 20 21 19 21 19 20 19 20 19 0.3243 179.7931 -179.1597 0.3091 -0.459 -177.4612 179.0742 2.072 141.0868 -38.4271 -0.1046 179.5995 -179.5624 0.1417 0.0186 179.631 -179.6855 -0.0731 -0.1472 179.5093 -179.7676 -0.1111 0.3687 177.3782 -179.3213 -2.3117 -178.6029 2.9188 4.355 -174.1233 59.6356 178.4255 -62.4038 176.2111 -64.999 54.1718 -57.7834 61.0065 -179.8228 -61.5101 60.7205 179.5824 -178.4022 -56.1717 62.6903 55.5035 177.734 -63.404 -63.1283 60.1595 178.7743 54.2409 177.5287 -63.8566 -179.7756 -56.4877 62.127 179.969 0.3032 179.3189 -0.8729 -1.0002 178.8079 -179.4478 -119.2002 -0.0605 60.1871 -179.7222 0.4697 0.8635 -178.9446 -177.6011 0.6624 177.4808 108.1781 -0.7837 -70.0864 164.1532 85.0978 -75.0658 -154.1211 124.4373 -107.6829 49.7871 10.6815 -69.4695 -108.5752 173.7296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0294102971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.8633699999999 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0.000000 1.383518 0.000000 2.393587 1.393946 0.000000 2.746151 2.405118 1.394198 0.000000 2.340762 2.747293 2.394626 1.383917 0.000000 1.346279 2.375657 2.753693 2.375143 1.346114 0.000000 3.388325 2.162083 1.091736 2.162296 3.389231 3.845423 0.000000 2.141504 1.089870 2.172019 3.405252 3.836615 3.353981 2.515396 0.000000 3.835589 3.405277 2.172268 1.089979 2.141621 3.353523 2.515573 4.327392 0.000000 3.287592 3.835537 3.417524 2.197649 1.092241 2.053945 4.339882 4.923552 2.542272 0.000000 3.924148 4.180917 4.316564 4.207525 3.953772 3.818100 4.940490 4.720884 4.764208 4.345428 0.000000 4.722865 5.473995 5.990014 5.828888 5.121090 4.541447 6.789191 5.944839 6.524564 5.314759 2.232719 0.000000 4.787860 6.035627 6.345638 5.517539 4.134931 3.685981 7.418999 6.927227 6.100862 3.584748 5.635036 5.052880 0.000000 4.141444 5.521969 6.344998 6.030680 4.782394 3.686480 7.418120 6.107824 6.919788 4.793790 5.505345 4.478263 2.471376 0.000000 5.785372 6.975098 7.146126 6.178384 4.823924 4.601016 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3.894349 3.854711 4.443452 4.376627 3.760150 3.862104 3.823453 4.959173 0.000000 4.250045 5.322571 5.721219 5.169705 4.063425 3.523418 6.705559 6.075848 5.834257 3.913574 3.183032 2.185933 2.908273 3.042932 3.579856 3.766558 2.705763 2.781193 2.927678 4.245472 1.097541 0.000000 5.740479 6.800986 7.314974 6.872576 5.824006 5.205704 8.255065 7.411273 7.529949 5.677160 4.065141 2.145048 4.059156 3.770817 4.537906 4.071780 4.292376 4.351113 4.078493 5.523716 1.103262 1.777144 0.000000 5.654155 6.501367 6.684673 6.059880 5.156308 4.942769 7.541796 7.238497 6.513821 4.892186 3.208820 2.184174 4.255607 4.737323 4.583479 5.343924 4.378155 4.200127 4.702657 5.775010 1.099030 1.782273 1.783122 0.000000 6.137821 6.747762 7.202977 7.085688 6.499540 6.019204 7.889290 7.120212 7.689163 6.662678 3.043532 1.523418 6.371089 5.826215 6.963518 6.061304 5.776676 6.196173 5.620357 6.027005 2.520123 3.485505 2.788438 2.751696 0.000000 6.310397 6.750603 7.250907 7.325326 6.907822 6.406070 7.829420 6.971260 7.947909 7.216141 3.188313 2.185747 7.228034 6.478496 7.896652 6.650433 6.359503 6.944329 6.139290 6.177723 3.486248 4.343165 3.794398 3.771006 1.099246 0.000000 6.670378 7.213353 7.474257 7.215499 6.674400 6.401761 8.118668 7.674806 7.679475 6.720181 3.180145 2.185780 6.616776 6.460125 7.075300 6.809836 6.203599 6.424153 6.260481 6.709568 2.767943 3.772725 3.147526 2.543190 1.099146 1.786136 0.000000 6.786414 7.527307 8.083347 7.947989 7.239688 6.646554 8.825064 7.881428 8.593390 7.344685 4.057035 2.142797 6.517412 5.819462 7.066139 5.893201 6.179667 6.554430 5.843055 6.537776 2.765763 3.784348 2.577472 3.090968 1.103487 1.782206 1.781659 0.000000 4.289620 5.133449 5.975314 6.070104 5.350458 4.436661 6.799015 5.412074 6.941296 5.732550 3.054329 1.522765 5.211246 3.906186 6.095711 4.026634 4.111373 4.973918 3.539016 3.858630 2.522592 2.785367 2.758599 3.487545 2.520878 2.763702 3.486669 2.772564 0.000000 3.381032 4.385123 5.318116 5.411358 4.607106 3.544713 6.220380 4.722457 6.355931 5.038567 3.222363 2.187764 4.524821 3.062645 5.507054 3.288056 3.176936 4.204636 2.506924 2.860486 2.759962 2.569916 3.079565 3.784311 3.488779 3.786836 4.346234 3.776788 1.099290 0.000000 4.492155 5.097908 5.999632 6.319083 5.810674 4.914502 6.697706 5.173496 7.201441 6.342996 3.186282 2.183411 6.211133 4.798908 7.128572 4.843168 4.866026 5.856736 4.281858 4.045036 3.486720 3.792670 3.775626 4.341668 2.768655 2.555987 3.780006 3.128096 1.099443 1.795154 0.000000 5.154226 6.102664 6.999045 7.050934 6.222458 5.243199 7.853516 6.356738 7.928525 6.511486 4.064297 2.140295 5.387920 3.876213 6.216677 3.742448 4.648245 5.410635 3.859956 4.587545 2.776220 3.153271 2.553736 3.777111 2.759373 3.099963 3.773567 2.551793 1.103810 1.774886 1.781751 0.000000 5.059880 6.417331 7.005465 6.411914 5.053126 4.255467 8.096286 7.153581 7.145134 4.738876 6.000203 4.952685 1.463746 1.461864 2.179687 2.178413 2.708158 2.444700 2.444579 4.752528 3.904248 3.064044 3.737577 4.537450 6.218635 7.044454 6.655790 6.162671 4.778741 4.098808 5.793852 4.698174 0.000000 6.277214 7.642751 8.248522 7.636178 6.269321 5.499741 9.338932 8.347880 8.337363 5.884076 6.987906 5.675722 2.375316 2.373541 2.606928 2.605466 3.952758 3.567198 3.567263 5.899808 4.531694 3.894039 4.087108 5.099498 6.768898 7.651102 7.187485 6.525845 5.509926 4.971853 6.549601 5.203723 1.244697 0.000000 C12H16BIN3O(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 0 0 0 0 339.8633699999999 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:.0601,-2.2501,1.3391;1.2074,-3.0162,1.443;1.7408,-3.5952,.2926;1.1045,-3.3896,-.9307;-.0414,-2.6147,-.9709;-.5443,-2.0652,.1504;2.649,-4.1985,.3482;1.6786,-3.147,2.417;1.4931,-3.8199,-1.8537;-.6076,-2.3883,-1.877;2.0833,.6603,-.3447;.6948,2.3027,.255;-3.4032,-.2265,-1.2752;-3.2066,.2873,1.1342;-3.9379,-.0621,-2.2245;-3.5873,.8447,2.0051;-1.7927,-1.1545,.058;-2.383,-1.0395,-1.2206;-2.1812,-.5143,1.2564;-.4261,-1.7454,2.1766;-.4764,2.2813,-.7177;-1.0098,1.3223,-.6996;-1.191,3.0683,-.4224;-.1546,2.4812,-1.7493;1.4841,3.6019,.1562;2.3472,3.6098,.8369;1.8408,3.7879,-.8667;.8173,4.4339,.4408;.2502,2.0214,1.684;-.3168,1.083,1.7635;1.1027,1.9942,2.3777;-.4203,2.8388,2.0014;-3.9113,.5225,-.1248;-4.8733,1.3073,-.2131; 0.3526634 0.2566885 0.1740433 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= 361 361 361 361 361 MxSgAt= 34 MxSgA2= 34. 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= 362 362 362 362 362 MxSgAt= 34 MxSgA2= 34. 1 0.8087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H C O 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 0.03958 -0.03109 0.04871 -0.03102 0.03977 -0.05468 -0.00392 0.00142 0.00140 -0.00308 0.00000 0.00033 0.03276 0.03451 -0.00284 -0.00297 0.03907 -0.03357 -0.03547 -0.00307 -0.00014 0.00002 0.00002 0.00003 0.00000 -0.00000 0.00000 0.00001 0.00030 0.00003 -0.00000 0.00002 -0.03604 0.09481 44.49041 -34.95489 54.75924 -34.87084 44.70618 -17.66839 -17.54271 6.33852 6.27885 -13.75773 0.00056 0.37166 36.82562 38.79859 -12.70309 -13.26075 56.03764 -10.84754 -11.46026 -13.70142 -0.16218 0.06807 0.07565 0.12106 0.00160 -0.00063 0.00452 0.02267 0.34072 0.11825 -0.00306 0.07442 -40.51759 -57.47244 15.87528 -12.47277 19.53946 -12.44278 15.95228 -6.30452 -6.25967 2.26174 2.24045 -4.90910 0.00020 0.13262 13.14030 13.84430 -4.53278 -4.73176 19.99562 -3.87067 -4.08931 -4.88901 -0.05787 0.02429 0.02699 0.04320 0.00057 -0.00022 0.00161 0.00809 0.12158 0.04220 -0.00109 0.02655 -14.45768 -20.50760 14.84040 -11.65970 18.26572 -11.63166 14.91238 -5.89354 -5.85162 2.11430 2.09440 -4.58909 0.00019 0.12397 12.28370 12.94182 -4.23730 -4.42331 18.69214 -3.61835 -3.82273 -4.57030 -0.05410 0.02270 0.02523 0.04038 0.00053 -0.00021 0.00151 0.00756 0.11365 0.03944 -0.00102 0.02482 -13.51521 -19.17074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.019656 -0.008549 0.033155 -0.009250 0.028191 -0.020358 0.011380 0.001073 0.001755 -0.002931 0.000234 -0.000186 -0.048434 -0.053256 -0.007303 -0.007889 -0.000453 0.014380 0.018697 -0.004520 -0.000104 0.000397 -0.000377 -0.000329 -0.000147 -0.000125 -0.000100 -0.000191 -0.000426 -0.000100 -0.000240 -0.000305 0.034615 -0.400774 0.088308 -0.040571 0.109057 -0.037096 0.079997 -0.052773 0.007324 -0.000706 0.000361 -0.000806 0.001430 0.001460 0.124971 0.147815 -0.000017 -0.004230 0.086029 -0.067464 -0.072776 -0.004564 0.000820 0.000274 0.000658 0.000769 0.000712 0.000613 0.000565 0.000611 0.002099 0.002283 0.001123 0.001432 -0.043773 0.867273 -0.107963 0.049120 -0.142212 0.046346 -0.108188 0.073132 -0.018705 -0.000367 -0.002116 0.003737 -0.001664 -0.001274 -0.076538 -0.094560 0.007320 0.012118 -0.085576 0.053084 0.054079 0.009084 -0.000716 -0.000671 -0.000281 -0.000440 -0.000565 -0.000488 -0.000465 -0.000420 -0.001673 -0.002183 -0.000883 -0.001127 0.009158 -0.466500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.160446 0.077714 -0.201454 0.078807 -0.160592 0.106737 0.009535 0.003373 0.004289 0.000855 -0.001491 -0.000314 -0.111712 -0.119827 0.000179 -0.002776 -0.117844 0.090854 0.092699 -0.002017 -0.000532 -0.000263 -0.000349 -0.000362 -0.000428 -0.000367 -0.000417 -0.000290 -0.000878 -0.000949 -0.000536 -0.000488 0.028598 -0.394284 -0.002287 0.008111 -0.012344 0.002844 -0.016952 0.008065 0.002931 0.003403 -0.002178 -0.008458 -0.000107 -0.000084 -0.031960 -0.010922 -0.007619 0.007357 -0.019257 0.023805 0.012309 0.007661 0.000678 0.001324 0.000446 0.000562 0.000115 -0.000006 0.000130 0.000114 0.000141 0.000021 -0.000179 0.000304 0.005294 -0.072395 0.007733 -0.001046 0.016630 -0.009235 0.015137 -0.010070 0.003580 0.002640 -0.001901 -0.008623 0.000693 -0.000600 0.058315 0.025880 -0.007539 0.003115 0.029241 -0.024713 -0.026466 0.005812 -0.001391 -0.002717 -0.001125 -0.001071 -0.000189 0.000055 -0.000221 -0.000246 0.000024 0.000376 0.000549 -0.000329 -0.009483 0.253553 0.6193 0.5179 -0.5901 0.4706 0.3567 0.807 -0.6285 0.7775 0.0228 -0.1123 -0.1059 0.2182 -15.076 -14.208 29.284 -5.38 -5.07 10.449 -5.029 -4.739 9.768 1 C 13 -0.6323 0.7737 0.0387 -0.3907 -0.3617 0.8465 0.669 0.5201 0.531 -0.1041 0.0458 0.0583 -13.974 6.149 7.825 -4.986 2.194 2.792 -4.661 2.051 2.61 2 C 13 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-0.010093397 0.019472162 0.016711197 0.007181337 -0.011387240 0.007569120 -0.007324666 0.014199477 -0.001965826 0.007843286 -0.013855324 -0.003624774 -0.010228668 0.013246414 -0.022355063 0.028765366 -0.042079724 0.007362601 -0.000080073 -0.000219704 0.000051663 -0.000117919 -0.000028288 0.000534567 -0.000010575 -0.000182447 -0.000455444 -0.001266808 0.001504354 -0.000363929 0.001325648 -0.000822944 -0.001102501 -0.001950474 0.003177973 0.002091546 -0.022754607 0.021468690 -0.006379238 -0.023194891 0.022951734 -0.000918478 -0.002386568 0.000739803 -0.002273835 -0.002072218 0.001763716 0.002029893 -0.022733804 0.038378630 -0.007269670 0.018669372 -0.028334133 -0.009221807 0.020079529 -0.023399316 0.018646536 -0.001415003 0.001442234 -0.000085751 0.000261953 -0.001261333 -0.000008374 -0.000527622 0.001115464 -0.000078480 -0.000175190 -0.000376031 -0.000511677 0.000590416 0.000275777 0.000226897 0.000903333 -0.000888772 -0.000307176 -0.000071647 0.000112020 0.000001815 0.000249906 0.000105953 0.000173711 -0.000280651 -0.000347583 -0.000213542 -0.000337808 -0.001324375 -0.000833849 -0.000607601 0.000293537 0.000221000 0.000228409 0.000129829 0.000057901 0.000181297 -0.000632698 0.000008410 -0.021676690 0.014875409 -0.001923485 0.043027027 -0.030113263 0.004206041 0.043027027 0.012188548 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7938 0.7818 0.7784 0.7781 0.7787 0.7802 0.7793 0.7789 0.7789 0.7789 0.7788 0.7787 0.7787 0.7788 0.7788 0.7788 0.7787 0.7787 0.7786 0.7783 0.7784 0.7779 0.7778 0.7778 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7777 0.7776 0.7776 0.7776 0.7775 0.7774 0.7774 0.7774 0.7773 0.7777 0.7775 0.7773 0.7772 0.7769 0.7765 0.7767 0.7771 0.7774 0.7784 0.7775 0.7775 0.7774 0.7771 0.7771 0.7773 0.7772 0.7772 0.7772 0.7772 0.7772 0.7772 0.7772 0.7772 0.7772 0.7772 open 1 1 1 -1028.29542859451 -1028.29543836154 -0.000009767032 -1028.29543906539 -0.000000703842 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NGot= 1572864000 LenX= 1572591422 LenY= 1572459212 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. 0.7772 (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 31 32 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H C O 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 0.01010 -0.00748 0.00993 -0.00744 0.01015 -0.02759 -0.00079 0.00035 0.00035 -0.00076 0.00000 0.00047 0.03532 0.03713 -0.00352 -0.00368 0.03169 -0.02809 -0.02821 -0.00077 0.00050 0.00001 0.00014 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00001 -0.00000 0.00003 -0.03980 0.14779 11.35563 -8.40746 11.16696 -8.36290 11.40724 -8.91432 -3.51753 1.58594 1.58227 -3.40355 0.00015 0.53271 39.70099 41.73944 -15.74554 -16.43128 45.44863 -9.07617 -9.11457 -3.41987 0.56760 0.05215 0.60435 0.07141 0.00425 0.01248 0.00435 0.01756 -0.27548 0.04043 -0.01283 0.14326 -44.74142 -89.59020 4.05197 -2.99999 3.98465 -2.98409 4.07039 -3.18085 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2.44077 2.44440 2.45644 2.46553 2.47006 2.47350 2.51408 2.54072 2.55425 2.56497 2.60228 2.60555 2.62325 2.62947 2.63877 2.66663 2.66934 2.69314 2.70491 2.71075 2.72309 2.75255 2.75769 2.75917 2.78892 2.79586 2.80298 2.83475 2.83778 2.87436 2.93384 2.94066 2.94727 2.95059 2.95700 2.99242 3.01601 3.01930 3.02291 3.04169 3.05116 3.07480 3.14388 3.15379 3.15777 3.16730 3.21620 3.25000 3.25967 3.27427 3.43543 3.53965 3.58596 3.72765 3.76867 18.89351 19.02170 19.28445 56.65506 2-A. 2.75801722e+00 -1.84942835e+00 4.82671452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0102 -4.7008 1.2268 8.5291 -157.1029 -105.2727 -123.0699 -3.2518 0.2605 0.7645 -28.6211 23.2091 5.4119 -3.2518 0.2605 0.7645 249.5029 1.6700 -13.7991 88.8742 -54.8966 3.9820 39.9109 1.0170 -3.1088 -2.3841 -4531.6687 -3055.5340 -793.5512 235.8749 -61.1483 -72.1193 12.5133 -14.8746 -19.2695 -1173.3558 -737.4920 -624.6882 8.6910 -16.3358 -25.0216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1028.2954391 0.777221 0. 0.750481 8.022E-9 1.034E-5 15.0470761,-17.0601907,2.0131146,2.4785406,4.5117359,10.1151918 C01[X(C12H16B1I1N3O1)] 2.0942813 -2.2735475 1.3057502 -0.000029083 0.000046239 0.000024514 0.000013720 -0.000012009 0.000001613 -0.000003829 -0.000003776 -0.000005068 0.000000258 -0.000002642 -0.000006461 0.000009314 -0.000006565 0.000012980 0.000008005 -0.000005558 -0.000025882 0.000000138 -0.000001833 -0.000000021 -0.000001966 0.000001986 -0.000004027 -0.000002705 -0.000001014 -0.000000839 0.000002961 -0.000002409 -0.000002528 0.000011635 -0.000008577 0.000013101 0.000017352 0.000008077 0.000003126 -0.000000830 -0.000007661 0.000010860 0.000008452 0.000002700 0.000001907 0.000004083 0.000001277 0.000001243 0.000000107 0.000003640 0.000000089 0.000009044 -0.000010297 -0.000014764 -0.000008627 0.000013079 0.000002010 -0.000000258 0.000000059 0.000015000 0.000002072 -0.000027000 -0.000006739 0.000001382 -0.000014349 -0.000013302 -0.000005132 0.000013652 -0.000002748 -0.000000961 0.000010327 0.000002798 0.000001698 -0.000004215 0.000003209 -0.000012681 0.000001818 -0.000005006 -0.000000801 0.000001531 -0.000001587 0.000002563 0.000002823 -0.000001336 -0.000002781 0.000001805 -0.000000363 -0.000016912 -0.000000418 -0.000005605 -0.000004240 -0.000002888 0.000009940 0.000001855 0.000003210 -0.000000051 -0.000000252 0.000000390 -0.000001627 -0.000023162 0.000010834 -0.000016650 0.000019581 -0.000012236 0.000012217 339.8633699999999 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:3.1951,-.7078,-.3746;4.0263,-1.6203,.2504;4.1594,-1.5751,1.6372;3.4544,-.6118,2.3576;2.6397,.2752,1.6759;2.5249,.2188,.3359;4.8043,-2.2887,2.1537;4.5547,-2.3622,-.3482;3.5267,-.5471,3.4433;2.0421,1.0587,2.147;.0223,-2.5983,.9513;-1.3646,-1.9056,-.6554;.0723,2.9173,-.2015;.5354,1.7802,-2.3463;-.4823,3.701,.3392;.3268,1.6987,-3.4252;1.5574,1.1875,-.3867;.9182,2.1481,.429;1.3972,.9801,-1.7752;3.0144,-.6699,-1.4508;-1.8048,-.4936,-.2939;-.9546,.1964,-.2177;-2.4701,-.1196,-1.0906;-2.3594,-.4686,.6545;-2.5399,-2.8749,-.6679;-2.2221,-3.9011,-.9008;-3.0757,-2.8817,.2918;-3.247,-2.5507,-1.4505;-.5923,-1.9404,-1.9673;.2599,-1.246,-1.9639;-.238,-2.9539,-2.2043;-1.2738,-1.621,-2.7747;-.2155,2.8117,-1.6328;-1.0441,3.546,-2.2017; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 96 C1[X(C12H16BIN3O)] 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 0 0 0 0 339.8633699999999 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:3.1951,-.7078,-.3746;4.0263,-1.6203,.2504;4.1594,-1.5751,1.6372;3.4544,-.6118,2.3576;2.6397,.2752,1.6759;2.5249,.2188,.3359;4.8043,-2.2887,2.1537;4.5547,-2.3622,-.3482;3.5267,-.5472,3.4433;2.0421,1.0587,2.147;.0223,-2.5983,.9513;-1.3646,-1.9056,-.6554;.0722,2.9173,-.2015;.5354,1.7802,-2.3463;-.4823,3.701,.3392;.3268,1.6987,-3.4252;1.5574,1.1875,-.3867;.9182,2.1481,.429;1.3972,.9801,-1.7752;3.0144,-.6699,-1.4508;-1.8048,-.4936,-.2939;-.9546,.1964,-.2177;-2.4701,-.1196,-1.0906;-2.3594,-.4686,.6545;-2.5399,-2.8749,-.6679;-2.2221,-3.9011,-.9008;-3.0757,-2.8817,.2918;-3.247,-2.5507,-1.4505;-.5923,-1.9404,-1.9673;.2599,-1.246,-1.9639;-.238,-2.9539,-2.2043;-1.2738,-1.621,-2.7747;-.2155,2.8117,-1.6328;-1.0441,3.546,-2.2017; 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 31 32 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 1 1 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 0 0 0 0 0 2 1 1 1 1 5 0 0 0 1 1 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_adduct_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 13 14 14 14 17 17 19 20 21 21 21 25 25 25 29 29 29 33 2 6 20 3 8 4 7 5 9 6 10 17 12 21 25 29 15 18 33 16 19 33 18 19 22 22 22 23 24 26 27 28 30 31 32 34 1.3835 1.3463 1.092 1.3939 1.0899 1.3942 1.0917 1.3839 1.09 1.3461 1.0922 1.5481 2.2327 1.5226 1.5234 1.5228 1.1019 1.3057 1.4637 1.1019 1.3073 1.4619 1.413 1.4131 2.9277 4.2455 1.0975 1.1033 1.099 1.0992 1.0991 1.1035 1.0993 1.0994 1.1038 1.2447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 21 21 25 15 15 18 16 16 19 6 6 18 13 14 14 17 1 12 12 12 22 22 23 19 19 20 12 12 12 26 26 27 12 12 12 30 30 31 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 18 19 19 19 20 21 21 21 21 21 21 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 20 20 3 8 8 4 7 7 5 9 9 6 10 10 5 17 17 21 25 29 25 29 29 18 33 33 19 33 33 18 19 19 17 17 22 22 22 22 23 24 23 24 24 20 21 21 26 27 28 27 28 28 30 31 32 31 32 32 14 34 34 120.9738 124.5793 114.4452 119.0356 119.4802 121.482 119.2248 120.3878 120.3866 119.0744 121.4752 119.4492 120.9124 124.71 114.3769 120.7776 119.701 119.4542 107.2434 106.7213 107.3263 111.6564 111.8583 111.6964 120.5377 115.6106 123.851 120.4844 115.6442 123.8688 116.0208 115.9543 128.0041 114.5105 114.4672 82.3363 66.8947 82.8528 112.0643 108.4964 111.8306 107.7041 108.4636 108.1265 31.6891 138.9017 125.1466 111.8839 111.8927 108.2534 108.6767 108.0138 107.9726 112.0907 111.7302 108.0867 109.4619 107.3424 107.9363 115.2879 122.3598 122.352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 20 20 2 2 20 20 2 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 5 5 11 11 11 25 25 25 29 29 29 11 11 11 21 21 21 29 29 29 11 11 11 21 21 21 25 25 25 15 33 15 15 18 18 16 16 33 33 16 16 19 19 6 19 6 6 18 18 14 14 17 17 1 1 12 12 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 21 21 21 21 21 21 2 2 2 2 6 6 6 6 20 20 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 18 18 33 33 33 33 19 19 19 19 33 33 33 33 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 3 8 3 8 5 17 5 17 22 22 4 7 4 7 5 9 5 9 6 10 6 10 1 17 1 17 18 19 18 19 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 17 17 14 34 14 34 17 22 17 22 13 34 13 34 13 13 14 22 14 22 20 21 20 21 19 21 19 20 19 20 19 20 0.3243 179.7931 -179.1597 0.3091 -0.459 -177.4612 179.0742 2.072 141.0868 -38.4271 -0.1046 179.5995 -179.5624 0.1417 0.0186 179.631 -179.6855 -0.0731 -0.1472 179.5093 -179.7676 -0.1111 0.3687 177.3782 -179.3213 -2.3117 -178.6029 2.9188 4.355 -174.1233 59.6356 178.4255 -62.4038 176.2111 -64.999 54.1718 -57.7834 61.0065 -179.8228 -61.5101 60.7205 179.5824 -178.4022 -56.1717 62.6903 55.5035 177.734 -63.404 -63.1283 60.1595 178.7743 54.2409 177.5287 -63.8566 -179.7756 -56.4877 62.127 179.969 0.3032 179.3189 -0.8729 -1.0002 178.8079 -179.4478 -119.2002 -0.0605 60.1871 -179.7222 0.4697 0.8635 -178.9446 -177.6011 0.6624 177.4808 108.1781 -0.7837 -70.0864 164.1532 85.0978 -75.0658 -154.1211 124.4373 -107.6829 49.7871 10.6815 -69.4695 -108.5752 173.7296 134.624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00116 0.00239 0.00381 0.00406 0.00503 0.00780 0.00901 0.01207 0.01293 0.01625 0.01704 0.01778 0.01836 0.01946 0.02069 0.02277 0.02401 0.02507 0.02591 0.02608 0.02823 0.02953 0.03160 0.03292 0.03375 0.03920 0.03959 0.04277 0.04381 0.04544 0.04599 0.04683 0.06140 0.06523 0.07042 0.07926 0.09095 0.10743 0.11018 0.11064 0.11379 0.12037 0.12091 0.12201 0.12287 0.12542 0.12850 0.13343 0.13791 0.14449 0.15011 0.15370 0.15568 0.16190 0.18510 0.19048 0.19197 0.20097 0.20206 0.21141 0.21728 0.23664 0.25465 0.26820 0.28899 0.29824 0.30077 0.31250 0.33306 0.33726 0.33802 0.33833 0.33994 0.34035 0.34644 0.34662 0.34765 0.34820 0.34880 0.34887 0.36716 0.36875 0.37118 0.37191 0.37328 0.38952 0.40307 0.42481 0.45003 0.49393 0.50870 0.51638 0.55409 0.65862 0.71027 Angle between quadratic step and forces= 72.29 degrees. 1 2 0.00055208 0.00000027 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.61447 2.54410 2.06359 2.63418 2.05956 2.63465 2.06308 2.61522 2.05976 2.54379 2.06404 2.92548 4.21923 2.87725 2.87884 2.87761 2.08226 2.46738 2.76608 2.08228 2.47036 2.76252 2.67021 2.67030 5.53251 8.02278 2.07405 2.08486 2.07687 2.07727 2.07708 2.08529 2.07736 2.07765 2.08590 2.35214 2.11139 2.17432 1.99744 2.07756 2.08532 2.12026 2.08087 2.10116 2.10114 2.07824 2.12014 2.08478 2.11032 2.17660 1.99625 2.10797 2.08918 2.08487 1.87175 1.86264 1.87320 1.94877 1.95230 1.94947 2.10378 2.01779 2.16161 2.10285 2.01837 2.16192 2.02495 2.02378 2.23409 1.99858 1.99783 1.43704 1.16753 1.44605 1.95589 1.89362 1.95181 1.87979 1.89305 1.88716 0.55308 2.42429 2.18422 1.95274 1.95290 1.88938 1.89677 1.88520 1.88448 1.95635 1.95006 1.88647 1.91047 1.87348 1.88384 2.01215 2.13558 2.13545 0.00566 3.13798 -3.12693 0.00540 -0.00801 -3.09728 3.12544 0.03616 2.46243 -0.67068 -0.00183 3.13460 -3.13395 0.00247 0.00032 3.13515 -3.13610 -0.00128 -0.00257 3.13303 -3.13754 -0.00194 0.00643 3.09583 -3.12975 -0.04035 -3.11721 0.05094 0.07601 -3.03902 1.04084 3.11411 -1.08915 3.07546 -1.13445 0.94548 -1.00851 1.06476 -3.13850 -1.07355 1.05977 3.13430 -3.11371 -0.98038 1.09415 0.96872 3.10204 -1.10661 -1.10180 1.04998 3.12020 0.94668 3.09846 -1.11451 -3.13768 -0.98590 1.08432 3.14105 0.00529 3.12971 -0.01524 -0.01746 3.12079 -3.13196 -2.08044 -0.00106 1.05046 -3.13674 0.00820 0.01507 -3.12317 -3.09972 0.01156 3.09762 1.88806 -0.01368 -1.22324 2.86501 1.48524 -1.31014 -2.68992 2.17184 -1.87942 0.86895 0.18643 -1.21247 -1.89499 3.03215 2.34963 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00005 -0.00001 -0.00002 0.00013 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00000 0.00001 0.00005 -0.00005 0.00044 -0.00069 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00005 0.00005 -0.00025 0.00019 -0.00000 -0.00005 0.00006 -0.00003 0.00004 -0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00003 -0.00006 0.00005 0.00000 0.00004 0.00002 0.00002 -0.00009 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00009 -0.00021 0.00003 0.00013 0.00006 -0.00007 -0.00009 -0.00002 -0.00002 0.00020 0.00016 -0.00021 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00010 0.00003 0.00005 -0.00004 0.00005 0.00003 -0.00002 0.00001 0.00001 0.00015 0.00006 0.00029 0.00020 -0.00013 -0.00008 -0.00026 -0.00020 -0.00009 0.00004 -0.00005 -0.00007 0.00005 0.00003 -0.00007 -0.00006 -0.00005 -0.00005 0.00009 0.00004 0.00009 0.00004 0.00001 -0.00005 0.00005 -0.00000 -0.00052 -0.00052 -0.00047 -0.00046 0.00039 0.00040 0.00038 0.00039 0.00040 0.00038 0.00033 0.00034 0.00031 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 -0.00003 0.00009 -0.00002 0.00006 0.00016 0.00005 0.00014 0.00006 -0.00005 0.00003 0.00001 -0.00011 -0.00010 -0.00001 0.00001 0.00010 -0.00012 -0.00032 -0.00014 -0.00034 0.00011 0.00002 0.00013 0.00004 0.00009 0.00009 0.00003 0.00006 0.00003 0.00006 -0.00024 0.00028 -0.00020 0.00032 -0.00069 -0.00012 -0.00091 -0.00097 -0.00101 -0.00107 -0.00092 -0.00099 0.00005 -0.00008 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00005 -0.00001 -0.00002 0.00013 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00000 0.00001 0.00005 -0.00005 0.00044 -0.00069 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00005 0.00005 -0.00025 0.00020 -0.00000 -0.00005 0.00006 -0.00003 0.00004 -0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00003 -0.00006 0.00005 0.00000 0.00004 0.00002 0.00002 -0.00009 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00009 -0.00021 0.00003 0.00013 0.00006 -0.00007 -0.00009 -0.00002 -0.00002 0.00020 0.00017 -0.00021 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00010 0.00003 0.00005 -0.00004 0.00005 0.00003 -0.00002 0.00001 0.00001 0.00015 0.00006 0.00029 0.00020 -0.00013 -0.00008 -0.00026 -0.00020 -0.00009 0.00004 -0.00005 -0.00007 0.00005 0.00003 -0.00007 -0.00006 -0.00005 -0.00005 0.00009 0.00004 0.00009 0.00004 0.00001 -0.00005 0.00005 -0.00000 -0.00052 -0.00052 -0.00047 -0.00046 0.00039 0.00040 0.00038 0.00039 0.00040 0.00038 0.00033 0.00034 0.00031 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 -0.00003 0.00009 -0.00002 0.00006 0.00016 0.00005 0.00014 0.00006 -0.00005 0.00003 0.00001 -0.00011 -0.00010 -0.00001 0.00001 0.00010 -0.00012 -0.00032 -0.00014 -0.00034 0.00011 0.00002 0.00013 0.00004 0.00009 0.00009 0.00003 0.00006 0.00003 0.00006 -0.00024 0.00028 -0.00020 0.00032 -0.00069 -0.00012 -0.00091 -0.00097 -0.00101 -0.00107 -0.00092 -0.00099 2.61451 2.54402 2.06359 2.63415 2.05955 2.63467 2.06308 2.61520 2.05976 2.54383 2.06403 2.92546 4.21936 2.87723 2.87887 2.87757 2.08226 2.46737 2.76612 2.08228 2.47035 2.76253 2.67026 2.67025 5.53295 8.02209 2.07407 2.08487 2.07687 2.07727 2.07708 2.08529 2.07734 2.07764 2.08589 2.35209 2.11144 2.17407 1.99764 2.07756 2.08527 2.12032 2.08083 2.10120 2.10114 2.07826 2.12016 2.08474 2.11034 2.17660 1.99623 2.10791 2.08923 2.08487 1.87179 1.86266 1.87322 1.94869 1.95231 1.94946 2.10378 2.01779 2.16161 2.10286 2.01835 2.16193 2.02494 2.02380 2.23408 1.99859 1.99784 1.43713 1.16733 1.44608 1.95602 1.89368 1.95174 1.87970 1.89303 1.88714 0.55328 2.42446 2.18401 1.95274 1.95287 1.88938 1.89678 1.88520 1.88449 1.95625 1.95009 1.88652 1.91043 1.87352 1.88387 2.01214 2.13559 2.13546 0.00581 3.13804 -3.12663 0.00559 -0.00814 -3.09736 3.12518 0.03596 2.46234 -0.67064 -0.00188 3.13453 -3.13391 0.00250 0.00026 3.13509 -3.13615 -0.00132 -0.00248 3.13307 -3.13745 -0.00190 0.00644 3.09579 -3.12970 -0.04035 -3.11773 0.05042 0.07554 -3.03949 1.04123 3.11451 -1.08878 3.07586 -1.13404 0.94585 -1.00818 1.06510 -3.13819 -1.07361 1.05971 3.13424 -3.11378 -0.98045 1.09408 0.96870 3.10202 -1.10664 -1.10171 1.04996 3.12026 0.94684 3.09851 -1.11437 -3.13762 -0.98595 1.08435 3.14106 0.00519 3.12960 -0.01525 -0.01745 3.12089 -3.13208 -2.08075 -0.00120 1.05012 -3.13663 0.00822 0.01520 -3.12313 -3.09963 0.01165 3.09766 1.88813 -0.01364 -1.22318 2.86477 1.48551 -1.31034 -2.68960 2.17115 -1.87954 0.86804 0.18546 -1.21348 -1.89606 3.03123 2.34865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002124 0.000552 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.438617e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 363 A 344 A 344 604 363 74 73 1515.9608352070 34 34 34 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 -0.0285977760 0.000000 1.383518 0.000000 2.393587 1.393946 0.000000 2.746151 2.405118 1.394198 0.000000 2.340762 2.747293 2.394626 1.383917 0.000000 1.346279 2.375657 2.753693 2.375143 1.346114 0.000000 3.388325 2.162083 1.091736 2.162296 3.389231 3.845423 0.000000 2.141504 1.089870 2.172019 3.405252 3.836615 3.353981 2.515396 0.000000 3.835589 3.405277 2.172268 1.089979 2.141621 3.353523 2.515573 4.327392 0.000000 3.287592 3.835537 3.417524 2.197649 1.092241 2.053945 4.339882 4.923552 2.542272 0.000000 3.924148 4.180917 4.316564 4.207525 3.953772 3.818100 4.940490 4.720884 4.764208 4.345428 0.000000 4.722865 5.473995 5.990014 5.828888 5.121090 4.541447 6.789191 5.944839 6.524564 5.314759 2.232719 0.000000 4.787860 6.035627 6.345638 5.517539 4.134931 3.685981 7.418999 6.927227 6.100862 3.584748 5.635036 5.052880 0.000000 4.141444 5.521969 6.344998 6.030680 4.782394 3.686480 7.418120 6.107824 6.919788 4.793790 5.505345 4.478263 2.471376 0.000000 5.785372 6.975098 7.146126 6.178384 4.823924 4.601016 8.192481 7.912386 6.614708 4.077080 6.349057 5.762133 1.101882 3.455076 0.000000 4.829571 6.181585 7.143826 6.968618 5.779047 4.600834 8.189691 6.620676 7.903120 5.865265 6.140959 4.850213 3.455695 1.101894 4.339908 0.000000 2.504869 3.792770 4.300955 3.790446 2.501613 1.548097 5.392543 4.645987 4.642822 2.582846 4.298725 4.263580 2.287404 2.288187 3.317398 3.317874 0.000000 3.739809 4.888069 5.082052 4.215390 2.833107 2.512470 6.145038 5.845553 4.811966 2.324159 4.858414 4.777070 1.305684 2.825587 2.093080 3.925070 1.413015 0.000000 2.836058 4.216307 5.079680 4.883318 3.735120 2.511598 6.142422 4.814203 5.839526 3.975674 4.704212 4.148453 2.825754 1.307256 3.925171 2.093941 1.413060 2.540105 0.000000 1.092005 2.195792 3.415634 3.834249 3.287870 2.054677 4.337862 2.540121 4.922399 4.108255 4.294376 4.619055 4.804652 3.598554 5.876709 4.090374 2.589401 3.983534 2.332969 0.000000 5.005126 5.963834 6.361588 5.890998 4.921820 4.432868 7.272707 6.628478 6.511071 4.813109 3.052652 1.522574 3.894349 3.854711 4.443452 4.376627 3.760150 3.862104 3.823453 4.959173 0.000000 4.250045 5.322571 5.721219 5.169705 4.063425 3.523418 6.705559 6.075848 5.834257 3.913574 3.183032 2.185933 2.908273 3.042932 3.579856 3.766558 2.705763 2.781193 2.927678 4.245472 1.097541 0.000000 5.740479 6.800986 7.314974 6.872576 5.824006 5.205704 8.255065 7.411273 7.529949 5.677160 4.065141 2.145048 4.059156 3.770817 4.537906 4.071780 4.292376 4.351113 4.078493 5.523716 1.103262 1.777144 0.000000 5.654155 6.501367 6.684673 6.059880 5.156308 4.942769 7.541796 7.238497 6.513821 4.892186 3.208820 2.184174 4.255607 4.737323 4.583479 5.343924 4.378155 4.200127 4.702657 5.775010 1.099030 1.782273 1.783122 0.000000 6.137821 6.747762 7.202977 7.085688 6.499540 6.019204 7.889290 7.120212 7.689163 6.662678 3.043532 1.523418 6.371089 5.826215 6.963518 6.061304 5.776676 6.196173 5.620357 6.027005 2.520123 3.485505 2.788438 2.751696 0.000000 6.310397 6.750603 7.250907 7.325326 6.907822 6.406070 7.829420 6.971260 7.947909 7.216141 3.188313 2.185747 7.228034 6.478496 7.896652 6.650433 6.359503 6.944329 6.139290 6.177723 3.486248 4.343165 3.794398 3.771006 1.099246 0.000000 6.670378 7.213353 7.474257 7.215499 6.674400 6.401761 8.118668 7.674806 7.679475 6.720181 3.180145 2.185780 6.616776 6.460125 7.075300 6.809836 6.203599 6.424153 6.260481 6.709568 2.767943 3.772725 3.147526 2.543190 1.099146 1.786136 0.000000 6.786414 7.527307 8.083347 7.947989 7.239688 6.646554 8.825064 7.881428 8.593390 7.344685 4.057035 2.142797 6.517412 5.819462 7.066139 5.893201 6.179667 6.554430 5.843055 6.537776 2.765763 3.784348 2.577472 3.090968 1.103487 1.782206 1.781659 0.000000 4.289620 5.133449 5.975314 6.070104 5.350458 4.436661 6.799015 5.412074 6.941296 5.732550 3.054329 1.522765 5.211246 3.906186 6.095711 4.026634 4.111373 4.973918 3.539016 3.858630 2.522592 2.785367 2.758599 3.487545 2.520878 2.763702 3.486669 2.772564 0.000000 3.381032 4.385123 5.318116 5.411358 4.607106 3.544713 6.220380 4.722457 6.355931 5.038567 3.222363 2.187764 4.524821 3.062645 5.507054 3.288056 3.176936 4.204636 2.506924 2.860486 2.759962 2.569916 3.079565 3.784311 3.488779 3.786836 4.346234 3.776788 1.099290 0.000000 4.492155 5.097908 5.999632 6.319083 5.810674 4.914502 6.697706 5.173496 7.201441 6.342996 3.186282 2.183411 6.211133 4.798908 7.128572 4.843168 4.866026 5.856736 4.281858 4.045036 3.486720 3.792670 3.775626 4.341668 2.768655 2.555987 3.780006 3.128096 1.099443 1.795154 0.000000 5.154226 6.102664 6.999045 7.050934 6.222458 5.243199 7.853516 6.356738 7.928525 6.511486 4.064297 2.140295 5.387920 3.876213 6.216677 3.742448 4.648245 5.410635 3.859956 4.587545 2.776220 3.153271 2.553736 3.777111 2.759373 3.099963 3.773567 2.551793 1.103810 1.774886 1.781751 0.000000 5.059880 6.417331 7.005465 6.411914 5.053126 4.255467 8.096286 7.153581 7.145134 4.738876 6.000203 4.952685 1.463746 1.461864 2.179687 2.178413 2.708158 2.444700 2.444579 4.752528 3.904248 3.064044 3.737577 4.537450 6.218635 7.044454 6.655790 6.162671 4.778741 4.098808 5.793852 4.698174 0.000000 6.277214 7.642751 8.248522 7.636178 6.269321 5.499741 9.338932 8.347880 8.337363 5.884076 6.987906 5.675722 2.375316 2.373541 2.606928 2.605466 3.952758 3.567198 3.567263 5.899808 4.531694 3.894039 4.087108 5.099498 6.768898 7.651102 7.187485 6.525845 5.509926 4.971853 6.549601 5.203723 1.244697 0.000000 C12H16BIN3O(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 0 0 0 0 339.8633699999999 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:.0601,-2.2501,1.3391;1.2074,-3.0162,1.443;1.7408,-3.5952,.2926;1.1045,-3.3896,-.9307;-.0414,-2.6147,-.9709;-.5443,-2.0652,.1504;2.649,-4.1985,.3482;1.6786,-3.147,2.417;1.4931,-3.8199,-1.8537;-.6076,-2.3883,-1.877;2.0833,.6603,-.3447;.6948,2.3027,.255;-3.4032,-.2265,-1.2752;-3.2066,.2873,1.1342;-3.9379,-.0621,-2.2245;-3.5873,.8447,2.0051;-1.7927,-1.1545,.058;-2.383,-1.0395,-1.2206;-2.1812,-.5143,1.2564;-.4261,-1.7454,2.1766;-.4764,2.2813,-.7177;-1.0098,1.3223,-.6996;-1.191,3.0683,-.4224;-.1546,2.4812,-1.7493;1.4841,3.6019,.1562;2.3472,3.6098,.8369;1.8408,3.7879,-.8667;.8173,4.4339,.4408;.2502,2.0214,1.684;-.3168,1.083,1.7635;1.1027,1.9942,2.3777;-.4203,2.8388,2.0014;-3.9113,.5225,-.1248;-4.8733,1.3073,-.2131; 0.3526634 0.2566885 0.1740433 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= 362 362 362 362 362 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1028.29543912440 -1028.29543912 1 0.7772 8.363148513426e+02 -5.358384519860e+03 1.977841991962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591422 LenY= 1572459212 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. 0.7772 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 2.49D+02 7.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 2.50D+01 1.31D+00. 102 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 1.77D+00 3.23D-01. 102 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 5.33D-02 3.15D-02. 102 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 7.57D-04 3.19D-03. 102 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 9.16D-06 3.45D-04. 102 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 9.66D-08 3.35D-05. 63 vectors produced by pass 7 Test12= 3.98D-14 1.00D-09 XBig12= 7.54D-10 2.31D-06. 22 vectors produced by pass 8 Test12= 3.98D-14 1.00D-09 XBig12= 6.37D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 3.98D-14 1.00D-09 XBig12= 6.59D-14 1.40D-08. 1 vectors produced by pass 10 Test12= 3.98D-14 1.00D-09 XBig12= 6.90D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 803 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.759 -72.674 194.640 8.122 10.639 167.558 242.672 -78.548 209.751 5.740 14.567 212.131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H C O 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 0.01010 -0.00748 0.00993 -0.00744 0.01015 -0.02759 -0.00079 0.00035 0.00035 -0.00076 0.00000 0.00047 0.03532 0.03713 -0.00352 -0.00368 0.03169 -0.02809 -0.02821 -0.00077 0.00050 0.00001 0.00014 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00001 -0.00000 0.00003 -0.03980 0.14779 11.35562 -8.40746 11.16696 -8.36289 11.40724 -8.91431 -3.51753 1.58594 1.58227 -3.40355 0.00015 0.53271 39.70095 41.73950 -15.74553 -16.43130 45.44863 -9.07617 -9.11458 -3.41987 0.56760 0.05215 0.60435 0.07141 0.00425 0.01248 0.00435 0.01756 -0.27548 0.04043 -0.01283 0.14326 -44.74143 -89.59021 4.05197 -2.99999 3.98465 -2.98409 4.07039 -3.18085 -1.25514 0.56590 0.56459 -1.21447 0.00005 0.19009 14.16629 14.89369 -5.61840 -5.86310 16.21720 -3.23860 -3.25231 -1.22029 0.20253 0.01861 0.21565 0.02548 0.00152 0.00445 0.00155 0.00627 -0.09830 0.01443 -0.00458 0.05112 -15.96486 -31.96802 3.78783 -2.80443 3.72490 -2.78956 3.80505 -2.97350 -1.17332 0.52901 0.52779 -1.13530 0.00005 0.17769 13.24281 13.92280 -5.25214 -5.48089 15.16003 -3.02749 -3.04030 -1.14074 0.18933 0.01740 0.20159 0.02382 0.00142 0.00416 0.00145 0.00586 -0.09189 0.01349 -0.00428 0.04779 -14.92414 -29.88408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.000455 0.001892 -0.000896 0.002143 -0.002315 -0.000964 0.002945 0.000806 0.000878 -0.000413 0.001465 0.001221 0.015613 0.017927 -0.006011 -0.009173 0.009071 -0.000064 0.001567 -0.000575 0.001227 0.002643 0.000871 0.000781 0.000536 0.000431 0.000436 0.000295 0.000986 0.001445 0.000652 0.000575 0.011284 0.155323 0.025541 -0.012973 0.028534 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84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5248 25.3683 41.7792 47.5591 52.0800 73.6831 84.5567 89.7058 129.2134 165.4072 251.5633 257.6645 261.5224 263.5624 284.6888 306.8017 312.1606 320.5159 373.2303 380.9987 400.5157 403.2048 411.9165 452.3256 462.5726 508.1522 533.9179 581.9942 591.4465 665.0546 711.9463 721.5623 742.7913 797.0154 806.3002 824.9411 911.3001 917.6393 945.4084 946.7933 948.2143 970.9322 973.8908 1023.5855 1037.9198 1044.9380 1047.1575 1055.5673 1056.7520 1057.6752 1093.5832 1096.6149 1158.9943 1168.4323 1172.9626 1216.9320 1221.0894 1264.5770 1267.4355 1278.7873 1339.5294 1359.3107 1362.4397 1398.0989 1401.7279 1421.3432 1433.8583 1449.3676 1460.5958 1465.5723 1475.8321 1480.5245 1494.0502 1505.0255 1518.5411 1526.8604 1593.4927 1636.6363 1665.2943 1715.1974 3039.9286 3044.2067 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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) 0 2-A -1028.2954391 0.777221 0. 0.750481 1.652E-9 1.033E-5 0.2721322 0.2907721 -1028.004667 -1028.0037228 -1028.0744987 15.0470778,-17.0601907,2.0131129,2.4785401,4.5117343,10.1151909 C01 [X(C12H16B1I1N3O1)] 2.0942816 -2.2735479 1.3057496 0.065899 0.1264219 0.1347741 0.055118 -0.004367 -0.1461925 -0.0631322 0.0304993 0.1068481 -0.0412068 -0.1061797 -0.1650398 -0.1139003 0.0409764 0.1919127 -0.0998809 0.043715 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AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:3.1951,-.7078,-.3746;4.0263,-1.6203,.2504;4.1594,-1.5751,1.6372;3.4544,-.6118,2.3576;2.6397,.2752,1.6759;2.5249,.2188,.3359;4.8043,-2.2887,2.1537;4.5547,-2.3622,-.3482;3.5267,-.5471,3.4433;2.0421,1.0587,2.147;.0223,-2.5983,.9513;-1.3646,-1.9056,-.6554;.0723,2.9173,-.2015;.5354,1.7802,-2.3463;-.4823,3.701,.3392;.3268,1.6987,-3.4252;1.5574,1.1875,-.3867;.9182,2.1481,.429;1.3972,.9801,-1.7752;3.0144,-.6699,-1.4508;-1.8048,-.4936,-.2939;-.9546,.1964,-.2177;-2.4701,-.1196,-1.0906;-2.3594,-.4686,.6545;-2.5399,-2.8749,-.6679;-2.2221,-3.9011,-.9008;-3.0757,-2.8817,.2918;-3.247,-2.5507,-1.4505;-.5923,-1.9404,-1.9673;.2599,-1.246,-1.9639;-.238,-2.9539,-2.2043;-1.2738,-1.621,-2.7747;-.2155,2.8117,-1.6328;-1.0441,3.546,-2.2017; Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C12H16BIN3O)] 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 0 0 0 0 339.8633699999999 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:3.1951,-.7078,-.3746;4.0263,-1.6203,.2504;4.1594,-1.5751,1.6372;3.4544,-.6118,2.3576;2.6397,.2752,1.6759;2.5249,.2188,.3359;4.8043,-2.2887,2.1537;4.5547,-2.3622,-.3482;3.5267,-.5472,3.4433;2.0421,1.0587,2.147;.0223,-2.5983,.9513;-1.3646,-1.9056,-.6554;.0722,2.9173,-.2015;.5354,1.7802,-2.3463;-.4823,3.701,.3392;.3268,1.6987,-3.4252;1.5574,1.1875,-.3867;.9182,2.1481,.429;1.3972,.9801,-1.7752;3.0144,-.6699,-1.4508;-1.8048,-.4936,-.2939;-.9546,.1964,-.2177;-2.4701,-.1196,-1.0906;-2.3594,-.4686,.6545;-2.5399,-2.8749,-.6679;-2.2221,-3.9011,-.9008;-3.0757,-2.8817,.2918;-3.247,-2.5507,-1.4505;-.5923,-1.9404,-1.9673;.2599,-1.246,-1.9639;-.238,-2.9539,-2.2043;-1.2738,-1.621,-2.7747;-.2155,2.8117,-1.6328;-1.0441,3.546,-2.2017; chk=14_adduct_tBuI.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 31 32 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 1 1 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 0 0 0 0 0 2 1 1 1 1 5 0 0 0 1 1 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_adduct_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 911 A 801 A 801 1248 911 74 73 1515.9608352070 34 34 34 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 -0.0285977760 0.000000 1.383518 0.000000 2.393587 1.393946 0.000000 2.746151 2.405118 1.394198 0.000000 2.340762 2.747293 2.394626 1.383917 0.000000 1.346279 2.375657 2.753693 2.375143 1.346114 0.000000 3.388325 2.162083 1.091736 2.162296 3.389231 3.845423 0.000000 2.141504 1.089870 2.172019 3.405252 3.836615 3.353981 2.515396 0.000000 3.835589 3.405277 2.172268 1.089979 2.141621 3.353523 2.515573 4.327392 0.000000 3.287592 3.835537 3.417524 2.197649 1.092241 2.053945 4.339882 4.923552 2.542272 0.000000 3.924148 4.180917 4.316564 4.207525 3.953772 3.818100 4.940490 4.720884 4.764208 4.345428 0.000000 4.722865 5.473995 5.990014 5.828888 5.121090 4.541447 6.789191 5.944839 6.524564 5.314759 2.232719 0.000000 4.787860 6.035627 6.345638 5.517539 4.134931 3.685981 7.418999 6.927227 6.100862 3.584748 5.635036 5.052880 0.000000 4.141444 5.521969 6.344998 6.030680 4.782394 3.686480 7.418120 6.107824 6.919788 4.793790 5.505345 4.478263 2.471376 0.000000 5.785372 6.975098 7.146126 6.178384 4.823924 4.601016 8.192481 7.912386 6.614708 4.077080 6.349057 5.762133 1.101882 3.455076 0.000000 4.829571 6.181585 7.143826 6.968618 5.779047 4.600834 8.189691 6.620676 7.903120 5.865265 6.140959 4.850213 3.455695 1.101894 4.339908 0.000000 2.504869 3.792770 4.300955 3.790446 2.501613 1.548097 5.392543 4.645987 4.642822 2.582846 4.298725 4.263580 2.287404 2.288187 3.317398 3.317874 0.000000 3.739809 4.888069 5.082052 4.215390 2.833107 2.512470 6.145038 5.845553 4.811966 2.324159 4.858414 4.777070 1.305684 2.825587 2.093080 3.925070 1.413015 0.000000 2.836058 4.216307 5.079680 4.883318 3.735120 2.511598 6.142422 4.814203 5.839526 3.975674 4.704212 4.148453 2.825754 1.307256 3.925171 2.093941 1.413060 2.540105 0.000000 1.092005 2.195792 3.415634 3.834249 3.287870 2.054677 4.337862 2.540121 4.922399 4.108255 4.294376 4.619055 4.804652 3.598554 5.876709 4.090374 2.589401 3.983534 2.332969 0.000000 5.005126 5.963834 6.361588 5.890998 4.921820 4.432868 7.272707 6.628478 6.511071 4.813109 3.052652 1.522574 3.894349 3.854711 4.443452 4.376627 3.760150 3.862104 3.823453 4.959173 0.000000 4.250045 5.322571 5.721219 5.169705 4.063425 3.523418 6.705559 6.075848 5.834257 3.913574 3.183032 2.185933 2.908273 3.042932 3.579856 3.766558 2.705763 2.781193 2.927678 4.245472 1.097541 0.000000 5.740479 6.800986 7.314974 6.872576 5.824006 5.205704 8.255065 7.411273 7.529949 5.677160 4.065141 2.145048 4.059156 3.770817 4.537906 4.071780 4.292376 4.351113 4.078493 5.523716 1.103262 1.777144 0.000000 5.654155 6.501367 6.684673 6.059880 5.156308 4.942769 7.541796 7.238497 6.513821 4.892186 3.208820 2.184174 4.255607 4.737323 4.583479 5.343924 4.378155 4.200127 4.702657 5.775010 1.099030 1.782273 1.783122 0.000000 6.137821 6.747762 7.202977 7.085688 6.499540 6.019204 7.889290 7.120212 7.689163 6.662678 3.043532 1.523418 6.371089 5.826215 6.963518 6.061304 5.776676 6.196173 5.620357 6.027005 2.520123 3.485505 2.788438 2.751696 0.000000 6.310397 6.750603 7.250907 7.325326 6.907822 6.406070 7.829420 6.971260 7.947909 7.216141 3.188313 2.185747 7.228034 6.478496 7.896652 6.650433 6.359503 6.944329 6.139290 6.177723 3.486248 4.343165 3.794398 3.771006 1.099246 0.000000 6.670378 7.213353 7.474257 7.215499 6.674400 6.401761 8.118668 7.674806 7.679475 6.720181 3.180145 2.185780 6.616776 6.460125 7.075300 6.809836 6.203599 6.424153 6.260481 6.709568 2.767943 3.772725 3.147526 2.543190 1.099146 1.786136 0.000000 6.786414 7.527307 8.083347 7.947989 7.239688 6.646554 8.825064 7.881428 8.593390 7.344685 4.057035 2.142797 6.517412 5.819462 7.066139 5.893201 6.179667 6.554430 5.843055 6.537776 2.765763 3.784348 2.577472 3.090968 1.103487 1.782206 1.781659 0.000000 4.289620 5.133449 5.975314 6.070104 5.350458 4.436661 6.799015 5.412074 6.941296 5.732550 3.054329 1.522765 5.211246 3.906186 6.095711 4.026634 4.111373 4.973918 3.539016 3.858630 2.522592 2.785367 2.758599 3.487545 2.520878 2.763702 3.486669 2.772564 0.000000 3.381032 4.385123 5.318116 5.411358 4.607106 3.544713 6.220380 4.722457 6.355931 5.038567 3.222363 2.187764 4.524821 3.062645 5.507054 3.288056 3.176936 4.204636 2.506924 2.860486 2.759962 2.569916 3.079565 3.784311 3.488779 3.786836 4.346234 3.776788 1.099290 0.000000 4.492155 5.097908 5.999632 6.319083 5.810674 4.914502 6.697706 5.173496 7.201441 6.342996 3.186282 2.183411 6.211133 4.798908 7.128572 4.843168 4.866026 5.856736 4.281858 4.045036 3.486720 3.792670 3.775626 4.341668 2.768655 2.555987 3.780006 3.128096 1.099443 1.795154 0.000000 5.154226 6.102664 6.999045 7.050934 6.222458 5.243199 7.853516 6.356738 7.928525 6.511486 4.064297 2.140295 5.387920 3.876213 6.216677 3.742448 4.648245 5.410635 3.859956 4.587545 2.776220 3.153271 2.553736 3.777111 2.759373 3.099963 3.773567 2.551793 1.103810 1.774886 1.781751 0.000000 5.059880 6.417331 7.005465 6.411914 5.053126 4.255467 8.096286 7.153581 7.145134 4.738876 6.000203 4.952685 1.463746 1.461864 2.179687 2.178413 2.708158 2.444700 2.444579 4.752528 3.904248 3.064044 3.737577 4.537450 6.218635 7.044454 6.655790 6.162671 4.778741 4.098808 5.793852 4.698174 0.000000 6.277214 7.642751 8.248522 7.636178 6.269321 5.499741 9.338932 8.347880 8.337363 5.884076 6.987906 5.675722 2.375316 2.373541 2.606928 2.605466 3.952758 3.567198 3.567263 5.899808 4.531694 3.894039 4.087108 5.099498 6.768898 7.651102 7.187485 6.525845 5.509926 4.971853 6.549601 5.203723 1.244697 0.000000 C12H16BIN3O(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 0 0 0 0 339.8633699999999 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,18,19,6,34;21,25,29,12,11/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;/rA:34nC3C3C3C3C3NHHHHICC3C3HHBN2N2HCHHHCHHHCHHHC3O1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13;s14;s6;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:.0601,-2.2501,1.3391;1.2074,-3.0162,1.443;1.7408,-3.5952,.2926;1.1045,-3.3896,-.9307;-.0414,-2.6147,-.9709;-.5443,-2.0652,.1504;2.649,-4.1985,.3482;1.6786,-3.147,2.417;1.4931,-3.8199,-1.8537;-.6076,-2.3883,-1.877;2.0833,.6603,-.3447;.6948,2.3027,.255;-3.4032,-.2265,-1.2752;-3.2066,.2873,1.1342;-3.9379,-.0621,-2.2245;-3.5873,.8447,2.0051;-1.7927,-1.1545,.058;-2.383,-1.0395,-1.2206;-2.1812,-.5143,1.2564;-.4261,-1.7454,2.1766;-.4764,2.2813,-.7177;-1.0098,1.3223,-.6996;-1.191,3.0683,-.4224;-.1546,2.4812,-1.7493;1.4841,3.6019,.1562;2.3472,3.6098,.8369;1.8408,3.7879,-.8667;.8173,4.4339,.4408;.2502,2.0214,1.684;-.3168,1.083,1.7635;1.1027,1.9942,2.3777;-.4203,2.8388,2.0014;-3.9113,.5225,-.1248;-4.8733,1.3073,-.2131; 0.3526634 0.2566885 0.1740433 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= 898 898 898 898 898 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1028.72345811325 -1028.81494748422 -0.091489370974 -1029.09830517099 -0.283357686761 -1029.09898251327 -0.000677342284 -1029.09907595149 -0.000093438221 -1029.09909774712 -0.000021795634 -1029.09910076110 -0.000003013974 -1029.09910247931 -0.000001718216 -1029.09910329150 -0.000000812190 -1029.09910351714 -0.000000225641 -1029.09910356334 -0.000000046201 -1029.09910357932 -0.000000015973 -1029.09910358751 -0.000000008197 -1029.09910358975 -0.000000002235 -1029.09910359073 -0.000000000985 -1029.09910359101 -0.000000000275 -1029.09910359110 -0.000000000087 -1029.09910359109 0.000000000002 -1029.09910359 18 0.7740 8.409167010989e+02 -5.364446704044e+03 1.978498661923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571184658 LenY= 1570353826 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. 0.7740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H C O 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 0.00359 -0.00362 0.00349 -0.00360 0.00365 -0.01601 -0.00074 0.00032 0.00032 -0.00070 -0.00000 0.00035 0.00787 0.00836 -0.00338 -0.00353 0.00892 -0.01430 -0.01443 -0.00071 0.00021 -0.00002 0.00011 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00001 -0.00001 0.00002 -0.02748 0.04687 4.04060 -4.06816 3.92090 -4.04461 4.10751 -5.17336 -3.30009 1.43583 1.43277 -3.14095 -0.00008 0.39392 8.85058 9.39485 -15.08661 -15.75732 12.79506 -4.62185 -4.66258 -3.16069 0.23965 -0.10209 0.50589 0.02527 -0.00011 0.01153 0.01100 0.01658 -0.20136 -0.05572 -0.03333 0.10329 -30.88886 -28.40944 1.44179 -1.45162 1.39908 -1.44322 1.46566 -1.84598 -1.17755 0.51234 0.51125 -1.12077 -0.00003 0.14056 3.15811 3.35232 -5.38328 -5.62260 4.56560 -1.64919 -1.66372 -1.12781 0.08551 -0.03643 0.18052 0.00902 -0.00004 0.00411 0.00392 0.00591 -0.07185 -0.01988 -0.01189 0.03686 -11.02191 -10.13719 1.34780 -1.35699 1.30787 -1.34914 1.37012 -1.72565 -1.10079 0.47894 0.47792 -1.04771 -0.00003 0.13140 2.95223 3.13378 -5.03235 -5.25608 4.26797 -1.54168 -1.55527 -1.05429 0.07994 -0.03405 0.16875 0.00843 -0.00004 0.00385 0.00367 0.00553 -0.06717 -0.01859 -0.01112 0.03445 -10.30342 -9.47637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.000456 0.001818 -0.000924 0.002055 -0.002409 -0.000680 0.002801 0.000772 0.000830 -0.000315 0.001463 0.001205 0.015523 0.018039 -0.006046 -0.009175 0.008533 0.000347 0.001764 -0.000438 0.001227 0.002858 0.000828 0.000779 0.000535 0.000432 0.000434 0.000288 0.000936 0.001411 0.000656 0.000542 0.012337 0.159545 0.024723 -0.012540 0.028057 -0.012866 0.027883 -0.031409 0.001112 -0.000106 -0.000266 -0.001120 -0.000416 -0.000017 0.085480 0.089383 -0.008433 -0.002740 0.060192 -0.019498 -0.017522 -0.001090 0.001445 0.001194 0.001325 -0.000014 0.000077 -0.000005 0.000056 0.000304 -0.000123 -0.000848 -0.000307 0.000098 0.006373 0.549324 -0.025179 0.010722 -0.027133 0.010811 -0.025475 0.032089 -0.003913 -0.000666 -0.000564 0.001436 -0.001047 -0.001189 -0.101002 -0.107422 0.014479 0.011915 -0.068725 0.019150 0.015759 0.001528 -0.002672 -0.004052 -0.002153 -0.000765 -0.000612 -0.000427 -0.000490 -0.000592 -0.000813 -0.000564 -0.000349 -0.000640 -0.018710 -0.708870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.034164 -0.018537 0.036028 -0.018340 0.032923 -0.043265 -0.002057 -0.001387 -0.001273 -0.001344 0.000723 0.001475 0.176917 0.186386 0.004280 0.001923 0.103379 -0.037614 -0.031361 -0.001457 0.002685 0.003031 0.002438 0.001420 0.000753 0.000530 0.000632 0.000785 0.000990 0.001083 0.000654 0.001327 -0.014113 1.165293 -0.006599 0.003117 -0.006632 0.003550 -0.006599 0.008368 0.000040 -0.000289 0.000580 0.000478 -0.000145 0.000209 -0.050593 -0.051017 0.009545 -0.007682 -0.028893 0.004717 0.013396 0.000392 -0.000845 -0.001635 -0.000456 -0.001081 0.000055 0.000137 -0.000141 0.000100 0.001160 0.002422 0.000832 0.001057 0.000851 -0.328179 -0.010711 0.004901 -0.010154 0.004414 -0.009503 0.012394 -0.000697 0.000258 -0.000274 0.000856 -0.000013 0.000276 -0.059544 -0.061161 -0.002313 0.010847 -0.037377 0.013443 0.009326 0.000459 -0.000659 -0.002023 -0.000450 -0.000910 0.000068 0.000095 -0.000120 0.000099 0.000875 0.001676 0.000487 0.001004 -0.004216 -0.386552 -0.0741 0.2471 0.9662 0.8199 -0.5364 0.2001 0.5677 0.807 -0.1628 -0.0274 -0.0235 0.0509 -3.678 -3.154 6.832 -1.313 -1.125 2.438 -1.227 -1.052 2.279 1 C 13 0.5577 0.8154 -0.1555 0.1435 0.0898 0.9856 0.8176 -0.5719 -0.0669 -0.0262 0.0116 0.0145 -3.51 1.56 1.95 -1.252 0.556 0.696 -1.171 0.52 0.65 2 C 13 0.0403 0.1505 0.9878 0.8319 -0.5526 0.0503 0.5534 0.8197 -0.1475 -0.029 -0.0253 0.0542 -3.885 -3.389 7.274 -1.386 -1.209 2.596 -1.296 -1.131 2.426 3 C 13 0.5533 0.8191 -0.1513 -0.0556 0.2176 0.9745 0.8311 -0.5307 0.166 -0.0261 0.0116 0.0145 -3.498 1.556 1.942 -1.248 0.555 0.693 -1.167 0.519 0.648 4 C 13 0.1745 0.0651 0.9825 0.8272 -0.5509 -0.1104 0.5341 0.832 -0.15 -0.0273 -0.0235 0.0507 -3.66 -3.147 6.808 -1.306 -1.123 2.429 -1.221 -1.05 2.271 5 C 13 0.5695 0.8075 -0.1533 0.8213 -0.5666 0.0667 0.033 0.1639 0.9859 -0.0643 0.0298 0.0344 -2.479 1.151 1.328 -0.885 0.411 0.474 -0.827 0.384 0.443 6 N 14 0.0394 0.15 0.9879 0.5625 0.8138 -0.146 0.8258 -0.5615 0.0523 -0.004 -2.0E-4 0.0042 -2.144 -0.099 2.242 -0.765 -0.035 0.8 -0.715 -0.033 0.748 7 H 1 0.5788 0.8104 -0.0905 0.1759 -0.0157 0.9843 0.7962 -0.5857 -0.1517 -0.0011 -7.0E-4 0.0018 -0.6 -0.385 0.986 -0.214 -0.137 0.352 -0.2 -0.128 0.329 8 H 1 0.577 0.7889 -0.2113 -0.0912 0.3194 0.9432 0.8116 -0.525 0.2562 -0.0011 -7.0E-4 0.0018 -0.6 -0.38 0.98 -0.214 -0.136 0.35 -0.2 -0.127 0.327 9 H 1 0.5702 0.7832 -0.2479 0.8201 -0.5607 0.1147 0.0491 0.2687 0.962 -0.0024 7.0E-4 0.0017 -1.264 0.358 0.907 -0.451 0.128 0.323 -0.422 0.119 0.302 10 H 1 0.0762 -0.0658 0.9949 -0.3158 0.9449 0.0867 0.9458 0.3208 -0.0513 -0.0011 -7.0E-4 0.0017 -0.114 -0.071 0.184 -0.041 -0.025 0.066 -0.038 -0.024 0.062 11 I 127 0.1455 -0.3737 0.9161 -0.5449 0.7426 0.3894 0.8258 0.5558 0.0955 -0.0013 -0.001 0.0022 -0.17 -0.128 0.298 -0.061 -0.046 0.106 -0.057 -0.043 0.099 12 C 13 0.7827 -0.6133 0.1063 0.0538 0.2367 0.9701 0.6201 0.7535 -0.2183 -0.13 -0.1183 0.2483 -17.442 -15.88 33.322 -6.224 -5.666 11.89 -5.818 -5.297 11.115 13 C 13 0.7743 -0.6322 0.0291 0.1118 0.1819 0.977 0.6229 0.7532 -0.2115 -0.1361 -0.1246 0.2607 -18.259 -16.726 34.985 -6.515 -5.968 12.483 -6.091 -5.579 11.67 14 C 13 0.6979 -0.6561 -0.2872 0.6179 0.7543 -0.2218 0.3622 -0.0227 0.9318 -0.014 -0.0042 0.0182 -7.469 -2.266 9.735 -2.665 -0.809 3.474 -2.491 -0.756 3.247 15 H 1 0.755 -0.502 0.4218 0.6205 0.755 -0.2122 -0.2119 0.422 0.8815 -0.0147 -0.0042 0.019 -7.867 -2.245 10.113 -2.807 -0.801 3.609 -2.624 -0.749 3.373 16 H 1 0.1026 0.1863 0.9771 0.7922 -0.6093 0.033 0.6016 0.7707 -0.2101 -0.0789 -0.0722 0.1511 -13.507 -12.359 25.866 -4.819 -4.41 9.23 -4.505 -4.123 8.628 17 B 11 0.5908 0.7842 -0.1898 0.4376 -0.1138 0.892 0.6778 -0.61 -0.4104 -0.0511 0.0197 0.0313 -1.97 0.762 1.209 -0.703 0.272 0.431 -0.657 0.254 0.403 18 N 14 0.5904 0.7676 -0.2493 -0.286 0.4879 0.8247 0.7548 -0.4156 0.5076 -0.0447 0.0166 0.028 -1.723 0.641 1.081 -0.615 0.229 0.386 -0.575 0.214 0.361 19 N 14 0.6186 0.7706 -0.1537 0.7777 -0.6283 -0.0202 0.1121 0.107 0.9879 -0.0024 7.0E-4 0.0016 -1.254 0.389 0.866 -0.448 0.139 0.309 -0.418 0.13 0.289 20 H 1 0.1773 0.04 0.9833 0.7042 -0.7031 -0.0983 0.6875 0.7099 -0.1529 -0.0029 -0.0013 0.0042 -0.383 -0.179 0.562 -0.137 -0.064 0.2 -0.128 -0.06 0.187 21 C 13 0.0956 0.2747 0.9568 -0.647 0.7476 -0.1499 0.7565 0.6047 -0.2492 -0.0048 -0.001 0.0058 -2.559 -0.546 3.105 -0.913 -0.195 1.108 -0.854 -0.182 1.036 22 H 1 0.1058 0.0532 0.993 0.7377 -0.6737 -0.0425 0.6668 0.737 -0.1105 -0.0022 -0.0014 0.0036 -1.187 -0.732 1.92 -0.424 -0.261 0.685 -0.396 -0.244 0.64 23 H 1 0.1823 0.4037 0.8965 -0.664 0.7231 -0.1906 0.7252 0.5605 -0.3998 -0.0014 -0.0011 0.0025 -0.744 -0.575 1.319 -0.265 -0.205 0.471 -0.248 -0.192 0.44 24 H 1 0.0531 -0.1541 0.9866 -0.5949 0.7887 0.1552 0.802 0.5952 0.0498 -6.0E-4 -5.0E-4 0.0011 -0.083 -0.064 0.147 -0.03 -0.023 0.053 -0.028 -0.021 0.049 25 C 13 -0.0943 -0.099 0.9906 -0.5598 0.8281 0.0295 0.8233 0.5517 0.1335 -4.0E-4 -4.0E-4 8.0E-4 -0.24 -0.192 0.432 -0.086 -0.069 0.154 -0.08 -0.064 0.144 26 H 1 0.0338 0.1695 0.985 -0.6062 0.787 -0.1146 0.7946 0.5932 -0.1293 -5.0E-4 -4.0E-4 9.0E-4 -0.275 -0.221 0.496 -0.098 -0.079 0.177 -0.092 -0.074 0.165 27 H 1 -0.0668 -0.051 0.9965 0.7097 -0.7044 0.0115 0.7013 0.708 0.0833 -6.0E-4 -5.0E-4 0.0011 -0.322 -0.261 0.583 -0.115 -0.093 0.208 -0.107 -0.087 0.194 28 H 1 -0.2738 -0.3627 0.8908 -0.5866 0.7969 0.1442 0.7622 0.483 0.431 -0.0015 -7.0E-4 0.0022 -0.205 -0.093 0.298 -0.073 -0.033 0.106 -0.068 -0.031 0.099 29 C 13 -0.326 -0.5248 0.7863 -0.5874 0.7642 0.2665 0.7407 0.375 0.5574 -0.0027 -0.0011 0.0038 -1.433 -0.585 2.018 -0.511 -0.209 0.72 -0.478 -0.195 0.673 30 H 1 -0.3005 -0.4024 0.8648 -0.5422 0.818 0.1922 0.7847 0.4111 0.464 -9.0E-4 -6.0E-4 0.0015 -0.461 -0.334 0.795 -0.165 -0.119 0.284 -0.154 -0.111 0.265 31 H 1 -0.1811 -0.4406 0.8792 0.7104 -0.6768 -0.1928 0.6801 0.5897 0.4356 -0.0014 -0.001 0.0024 -0.726 -0.539 1.265 -0.259 -0.192 0.451 -0.242 -0.18 0.422 32 H 1 0.0589 0.1919 0.9796 0.6356 0.7495 -0.185 0.7698 -0.6335 0.0778 -0.0195 -0.0046 0.024 -2.615 -0.611 3.226 -0.933 -0.218 1.151 -0.872 -0.204 1.076 33 C 13 PT10580S 2024-07-22T19:30:16.000 -19.21136 -14.53749 -14.39987 -14.39877 -10.38042 -10.37996 -10.36148 -10.35582 -10.34729 -10.34716 -10.32705 -10.32041 -10.31996 -10.28903 -10.28315 -10.28277 -6.94422 -6.85956 -4.96292 -4.95287 -4.95280 -1.99730 -1.99436 -1.99429 -1.98564 -1.98563 -1.13081 -1.10992 -1.01227 -0.96440 -0.96198 -0.93087 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1029.0991036 S2=0.773985 S2-1=0. S2A=0.750378 RMSD=4.275e-09 Dipole=2.1291433,-2.3428791,1.3277113 Quadrupole=15.3730982,-17.6238004,2.2507022,2.8135647,4.346617,10.8159343 PG=C01[X(C12H16B1I1N3O1)] 0 3.1951409577 -0.7077553408 -0.3745577833 0 4.0263417811 -1.6202646455 0.2503844779 0 4.1593822883 -1.5750534835 1.637230801 0 3.4544427926 -0.611798778 2.3576392205 0 2.6396869141 0.2751527071 1.6759373596 0 2.5249308141 0.2188106953 0.3359074573 0 4.8042552655 -2.2886846338 2.153715001 0 4.5546699367 -2.362150395 -0.3481896036 0 3.5267021801 -0.5471495671 3.4432975304 0 2.0420964654 1.0587044444 2.1470231194 0 0.0223208699 -2.5982909564 0.9513483651 0 -1.3646491089 -1.9056322804 -0.6553788832 0 0.0722502712 2.9173264263 -0.2015187799 0 0.5354498919 1.7801878768 -2.3462939251 0 -0.4823331158 3.7010083336 0.3392442177 0 0.3268440521 1.6987469243 -3.4251925213 0 1.5574006297 1.1875101259 -0.3866643046 0 0.9182214979 2.1481452297 0.4289599245 0 1.3972413673 0.9801227796 -1.7752172077 0 3.0143665632 -0.6698536504 -1.4508285732 0 -1.8047501521 -0.4935808655 -0.2939198988 0 -0.9546463422 0.1964311255 -0.2177347483 0 -2.4700570947 -0.1196061962 -1.0905988271 0 -2.35942663 -0.4685706511 0.6545394927 0 -2.5398559433 -2.8749281637 -0.6678518162 0 -2.2220991564 -3.9011348297 -0.900816773 0 -3.0757404936 -2.8816851725 0.2917854214 0 -3.2470192013 -2.5506949913 -1.450460141 0 -0.5922941794 -1.9404072035 -1.9672747823 0 0.2598640835 -1.2459629619 -1.9638538438 0 -0.2380073209 -2.9538510609 -2.2043131766 0 -1.2737776628 -1.6210141687 -2.7747179365 0 -0.2155225068 2.8117014038 -1.6328052955 0 -1.0440568339 3.5459608136 -2.2017200374