Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.01 26-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 59 60 299 (5D, 7F) def2SVP 96 96 C1[X(C9H21BIN2)] C1[X(C9H21BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 273.82517 0 2 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:-3.5631,-.292,1.6037;-3.3327,1.1965,1.3183;-2.3702,-.0612,-.3755;-3.1665,-.606,2.5814;-4.6293,-.573,1.5646;-2.6383,1.6596,2.0409;-4.2629,1.7841,1.3164;-2.8321,-.9369,.5218;-2.7254,1.1758,-.0059;-2.6315,-2.3643,.526;-2.0886,-2.6563,-.3784;-2.0407,-2.6625,1.4066;-3.6008,-2.8872,.553;-2.2484,2.4043,-.5936;-1.3888,2.7996,-.0266;-1.9278,2.215,-1.6231;-3.0566,3.1506,-.5951;-1.4719,-.4204,-1.6578;-1.6339,-1.5615,-2.0367;-1.5883,.4034,-2.5416;3.7991,.1872,.7986;3.8001,-1.1287,1.5048;2.9447,-1.2191,2.1936;3.7542,-1.9695,.7944;4.7186,-1.2721,2.1132;4.578,.3319,-.4672;4.5015,-.5697,-1.0955;4.2283,1.1907,-1.0623;5.6593,.496,-.2715;3.4152,1.4151,1.5572;3.1189,2.2324,.8803;2.5752,1.2202,2.2435;4.2535,1.7991,2.177;1.9349,-.0759,-.1318; /NFS_R1/Quicomp/gaussian/g16/g16 Output=imidazolidine_a_tBuI.log chk=imidazolidine_a_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 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/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 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 21 22 22 22 26 26 26 30 30 30 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 34 22 26 30 34 23 24 25 27 28 29 31 32 33 1.533 1.1008 1.1033 1.4564 1.104 1.1002 1.4569 1.3361 1.339 1.6064 1.4414 1.4431 1.0945 1.1016 1.1017 1.1029 1.0947 1.1 1.2132 1.2138 3.7489 1.4934 1.4934 1.4935 2.1 1.1019 1.1017 1.1111 1.1016 1.1017 1.111 1.1018 1.1021 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 34 20 34 34 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 112.8442 112.7045 102.4845 107.8786 110.6483 110.2383 112.3301 113.0679 102.5975 107.9895 109.7957 111.0041 109.1705 125.6531 125.1176 112.4713 120.4109 127.0744 111.9972 119.728 125.9015 109.3186 110.1874 110.3475 108.8012 109.2691 108.8891 110.6938 109.4223 109.5859 108.4953 109.2799 109.339 112.6409 112.0779 99.3636 113.464 109.5643 108.7346 119.0708 118.9752 95.7211 119.0085 95.7166 95.7297 111.5532 111.563 111.9104 107.9505 106.7898 106.7991 111.5847 111.5788 111.8732 107.9329 106.7974 106.7978 111.5277 111.521 111.9314 107.9875 106.813 106.7894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 18 18 34 34 21 21 6 6 -1 -2 176.9956 estimate D2E/DX2|estimate D2E/DX2 180.7104 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 34 19 20 34 11 12 13 11 12 13 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 11.3541 -111.1814 129.1904 133.8591 11.3236 -108.3046 -107.6705 129.794 10.1658 -6.7534 171.0163 -127.3081 50.4616 113.4434 -68.787 -11.2792 -174.8087 108.3381 -55.1915 -132.3346 64.1359 -0.0516 -177.6407 177.2676 -0.3215 7.5722 169.8773 -169.7648 -7.4597 25.4405 154.8409 -90.4405 -157.6555 -28.2551 86.4636 178.4354 -62.0424 58.2384 -4.148 115.3742 -124.345 66.5953 -173.8827 -54.0044 -94.4674 25.0546 144.9329 78.5198 -161.076 -41.1926 -39.5195 80.8848 -159.2318 -164.6559 -44.2516 75.6318 -160.0686 -39.2453 80.3524 39.5304 160.3537 -80.0487 -60.2673 60.556 -179.8463 39.1564 159.99 -80.4286 -160.449 -39.6155 79.966 -60.6475 60.1861 179.7675 -160.3778 -39.5541 80.0167 39.2088 160.0325 -80.3968 -60.5852 60.2386 179.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 313 A 299 A 514 313 991.3060746660 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 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00090 0.00153 0.00289 0.00359 0.00568 0.00839 0.00849 0.00853 0.00935 0.01086 0.01221 0.01351 0.01551 0.01855 0.02991 0.03524 0.04042 0.04413 0.04524 0.05671 0.05693 0.05716 0.05719 0.05739 0.05865 0.06020 0.06051 0.06052 0.06054 0.07359 0.07457 0.07702 0.07759 0.07818 0.08071 0.08114 0.08224 0.08355 0.10296 0.10654 0.13073 0.14345 0.15255 0.15831 0.15962 0.15984 0.15996 0.16000 0.16000 0.16002 0.16005 0.16005 0.16045 0.16101 0.16155 0.16543 0.16915 0.17484 0.21183 0.22111 0.23083 0.23436 0.23735 0.23830 0.27911 0.29967 0.32040 0.32487 0.32493 0.32566 0.33012 0.33202 0.33279 0.33308 0.33378 0.33453 0.33466 0.33479 0.33490 0.33499 0.33506 0.33514 0.33569 0.33586 0.33650 0.33700 0.34312 0.34561 0.36129 0.36995 0.37877 0.39826 0.40263 0.52791 0.57192 -1.87409684e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.88076 2.07994 2.09548 2.73586 2.09491 2.07958 2.74070 2.59341 2.59959 2.87234 2.71372 2.71858 2.07249 2.07865 2.09092 2.09130 2.07191 2.07864 2.28484 2.28420 7.07122 2.88188 2.88186 2.88203 4.18749 2.07776 2.07755 2.08625 2.07746 2.07753 2.08622 2.07773 2.07794 2.08624 1.97236 1.94632 1.77364 1.88680 1.94460 1.93972 1.94031 1.97588 1.77643 1.89148 1.93154 1.94714 1.86828 2.20615 2.20868 1.94254 2.10400 2.17646 1.93069 2.08128 2.15695 1.91793 1.90602 1.96246 1.89091 1.89086 1.89422 1.95549 1.91953 1.90565 1.89112 1.89744 1.89349 2.09393 2.09424 1.21534 2.09499 1.72379 1.77505 1.94157 1.94136 1.87892 1.94130 1.87831 1.87901 1.95015 1.94977 1.90041 1.89198 1.88474 1.88459 1.94986 1.94998 1.90032 1.89117 1.88509 1.88528 1.94973 1.94993 1.90074 1.89285 1.88426 1.88410 3.22853 3.24103 0.48976 -1.64421 2.54696 2.61952 0.48556 -1.60645 -1.59583 2.55339 0.46138 -0.38355 3.10721 -2.48873 1.00204 1.68900 -1.10342 -0.42133 -3.08532 1.64217 -1.02182 -2.53348 1.08572 0.13501 2.91008 -3.01974 -0.24467 0.19717 2.83650 -2.93124 -0.29192 0.06064 -3.09008 -1.48371 -3.09660 0.03586 1.64222 -2.83869 -0.76678 1.33687 0.70106 2.77296 -1.40657 1.26940 -2.90935 -0.83357 -1.32955 0.77489 2.85067 1.46704 -2.74141 -0.67446 -0.60582 1.46892 -2.74731 -2.74595 -0.67122 1.39574 -3.11660 -0.99359 1.08629 0.99195 3.11495 -1.08835 -1.06269 1.06032 3.14019 0.99379 3.11567 -1.08671 -3.11472 -0.99284 1.08796 -1.06049 1.06140 -3.14098 -3.11503 -0.99109 1.08850 0.99336 3.11731 -1.08629 -1.06045 1.06349 -3.14011 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00007 0.00007 0.00005 0.00005 0.00004 0.00012 0.00012 0.00011 0.00023 0.00018 0.00020 0.00020 0.00016 0.00018 0.00023 0.00018 0.00020 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 2.88075 2.07994 2.09548 2.73587 2.09491 2.07958 2.74071 2.59340 2.59960 2.87234 2.71372 2.71858 2.07249 2.07865 2.09092 2.09130 2.07192 2.07864 2.28484 2.28419 7.07109 2.88188 2.88186 2.88203 4.18748 2.07777 2.07755 2.08625 2.07746 2.07753 2.08622 2.07773 2.07794 2.08624 1.97237 1.94631 1.77363 1.88680 1.94460 1.93972 1.94031 1.97588 1.77643 1.89148 1.93155 1.94715 1.86828 2.20615 2.20867 1.94254 2.10400 2.17646 1.93068 2.08127 2.15693 1.91793 1.90601 1.96246 1.89092 1.89086 1.89422 1.95549 1.91953 1.90565 1.89112 1.89744 1.89349 2.09390 2.09424 1.21541 2.09500 1.72365 1.77509 1.94157 1.94136 1.87892 1.94130 1.87832 1.87902 1.95015 1.94976 1.90042 1.89198 1.88474 1.88459 1.94986 1.94997 1.90032 1.89117 1.88509 1.88528 1.94973 1.94993 1.90074 1.89285 1.88426 1.88410 3.22866 3.24100 0.48980 -1.64416 2.54701 2.61958 0.48562 -1.60640 -1.59579 2.55344 0.46142 -0.38360 3.10717 -2.48878 1.00199 1.68893 -1.10348 -0.42135 -3.08527 1.64214 -1.02178 -2.53351 1.08575 0.13505 2.91011 -3.01974 -0.24468 0.19716 2.83643 -2.93121 -0.29195 0.06062 -3.09007 -1.48362 -3.09668 0.03582 1.64227 -2.83863 -0.76672 1.33692 0.70113 2.77303 -1.40650 1.26944 -2.90931 -0.83353 -1.32943 0.77500 2.85078 1.46727 -2.74123 -0.67426 -0.60561 1.46908 -2.74714 -2.74573 -0.67104 1.39594 -3.11661 -0.99361 1.08627 0.99194 3.11494 -1.08836 -1.06270 1.06030 3.14018 0.99378 3.11567 -1.08672 -3.11474 -0.99285 1.08795 -1.06049 1.06139 -3.14099 -3.11504 -0.99110 1.08849 0.99336 3.11730 -1.08630 -1.06046 1.06348 -3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000705 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.293980e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 21 22 22 22 26 26 26 30 30 30 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 34 22 26 30 34 23 24 25 27 28 29 31 32 33 1.5244 1.1007 1.1089 1.4478 1.1086 1.1005 1.4503 1.3724 1.3756 1.52 1.436 1.4386 1.0967 1.1 1.1065 1.1067 1.0964 1.1 1.2091 1.2087 3.7419 1.525 1.525 1.5251 2.2159 1.0995 1.0994 1.104 1.0993 1.0994 1.104 1.0995 1.0996 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 34 20 34 34 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 113.0078 111.5157 101.6219 108.1054 111.4173 111.1379 111.1716 113.2094 101.7822 108.3737 110.6693 111.5629 107.0445 126.403 126.5478 111.2994 120.5504 124.702 110.6205 119.2483 123.584 109.8892 109.2068 112.4405 108.3414 108.3385 108.5308 112.0411 109.9812 109.1859 108.3534 108.7156 108.4889 119.9733 119.9909 69.6337 120.0338 98.7662 101.7028 111.244 111.2319 107.654 111.2283 107.6194 107.6596 111.7355 111.7134 108.8857 108.4027 107.9877 107.979 111.7188 111.7253 108.8801 108.3558 108.0079 108.0186 111.7115 111.7229 108.9044 108.4523 107.96 107.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 18 34 21 6 -1 184.9812 -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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 34 19 20 34 11 12 13 11 12 13 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 28.061 -94.2064 145.9303 150.0877 27.8204 -92.043 -91.4345 146.2982 26.4349 -21.9757 178.0302 -142.5936 57.4124 96.7724 -63.2216 -24.1404 -176.7756 94.0893 -58.5459 -145.1579 62.207 7.7355 166.7353 -173.0181 -14.0183 11.2971 162.5194 -167.9478 -16.7256 3.4747 -177.0484 -85.0106 -177.4222 2.0547 94.0925 -162.6447 -43.9333 76.5971 40.1677 158.8791 -80.5905 72.731 -166.6936 -47.7601 -76.1774 44.3979 163.3315 84.055 -157.0714 -38.6437 -34.7106 84.163 -157.4093 -157.3316 -38.4579 79.9698 -178.5678 -56.9286 62.2397 56.8345 178.4737 -62.3581 -60.8876 60.7516 179.9199 56.9397 178.5149 -62.264 -178.4605 -56.8853 62.3358 -60.7615 60.8138 -179.9651 -178.4779 -56.785 62.3665 56.9156 178.6084 -62.2401 -60.7592 60.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0221063899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:-3.5631,-.292,1.6037;-3.3327,1.1965,1.3183;-2.3702,-.0613,-.3755;-3.1665,-.606,2.5814;-4.6294,-.573,1.5646;-2.6383,1.6596,2.0409;-4.2629,1.7841,1.3164;-2.8321,-.9369,.5218;-2.7254,1.1758,-.0059;-2.6315,-2.3643,.526;-2.0886,-2.6563,-.3784;-2.0407,-2.6625,1.4066;-3.6008,-2.8872,.553;-2.2484,2.4044,-.5936;-1.3888,2.7996,-.0266;-1.9278,2.215,-1.6231;-3.0566,3.1506,-.5951;-1.4719,-.4204,-1.6578;-1.6339,-1.5615,-2.0367;-1.5883,.4034,-2.5416;3.7991,.1872,.7986;3.8001,-1.1287,1.5048;2.9447,-1.2191,2.1936;3.7542,-1.9695,.7944;4.7186,-1.2721,2.1132;4.578,.3319,-.4672;4.5015,-.5697,-1.0955;4.2283,1.1907,-1.0623;5.6593,.496,-.2714;3.4152,1.4151,1.5572;3.1189,2.2324,.8803;2.5752,1.2202,2.2435;4.2535,1.7991,2.177;1.9349,-.0759,-.1318; 0.000000 1.532961 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5.066878 6.536728 6.664487 5.946643 6.247115 6.258944 0.000000 6.464438 6.442290 6.307608 6.017907 7.544000 5.604921 7.374323 6.056034 6.665315 6.336337 6.019941 6.047396 7.439472 7.042119 6.282003 7.648722 7.783218 6.632764 6.711547 7.152746 1.525026 0.000000 5.831786 5.953215 6.041828 5.245854 6.877433 5.129231 6.854386 5.580031 6.376752 5.826503 5.664200 5.392260 6.919394 6.932556 6.284882 7.629564 7.615459 6.578575 6.666397 7.236223 2.185523 1.099506 0.000000 6.720412 6.848099 6.350844 6.332782 7.770507 6.134928 7.853214 6.099138 6.917146 6.170574 5.690085 5.912340 7.247154 7.353044 6.649208 7.837813 8.197030 6.472635 6.364789 7.027999 2.185160 1.099390 1.783475 0.000000 7.447929 7.372208 7.373866 6.941249 8.525406 6.467831 8.250243 7.121847 7.657716 7.410464 7.108157 7.069147 8.512573 7.961738 7.141271 8.594537 8.648086 7.707138 7.798310 8.177830 2.152771 1.103997 1.782534 1.782342 0.000000 7.334340 6.879524 6.491721 7.225712 8.431928 6.055571 7.765213 6.770916 6.697120 7.317272 6.857672 7.389024 8.375228 6.569227 5.595936 6.980783 7.328245 6.464750 6.724855 6.554927 1.525015 2.517290 3.484258 2.766053 2.767181 0.000000 7.574111 7.267555 6.536666 7.507760 8.648825 6.555834 8.227290 6.820676 6.948211 7.189750 6.583680 7.299545 8.219882 6.893575 5.993774 7.175975 7.758819 6.297343 6.378983 6.407787 2.185183 2.766199 3.780891 2.559436 3.118271 1.099346 0.000000 7.396471 6.744038 6.368615 7.423242 8.471101 5.947184 7.562068 6.851651 6.433369 7.552506 7.119046 7.756419 8.566952 6.078671 5.043552 6.430082 6.791852 6.282580 6.688575 6.181946 2.185293 3.484059 4.342202 3.780376 3.779482 1.099382 1.782812 0.000000 8.225938 7.763044 7.534387 8.026941 9.332398 6.867976 8.606720 7.748343 7.685697 8.277899 7.841433 8.263743 9.354171 7.539632 6.535658 7.995915 8.234048 7.560661 7.809988 7.651778 2.152678 2.767289 3.779475 3.118344 2.557830 1.103980 1.782619 1.782771 0.000000 6.166573 5.580223 6.059145 5.867549 7.253080 4.545903 6.288330 6.104464 5.889760 6.905818 6.825500 6.802617 7.972481 5.886887 4.964545 6.645389 6.379849 6.612008 7.123464 6.865380 1.525104 2.517183 2.765541 3.483913 2.767996 2.517119 3.483864 2.765644 2.767643 0.000000 6.218952 5.387058 5.918917 6.084639 7.277139 4.369896 6.006760 6.181906 5.572437 7.147316 7.087027 7.189979 8.166470 5.320227 4.319140 6.057529 5.736565 6.435898 7.095083 6.514914 2.185280 3.483973 3.779988 4.341796 3.780258 2.765732 3.779823 2.558589 3.118839 1.099488 0.000000 5.494627 4.991412 5.778191 5.070089 6.552095 3.922920 5.648991 5.633817 5.547525 6.450990 6.527037 6.240234 7.498708 5.735028 4.944699 6.606482 6.148672 6.557848 7.087906 6.948220 2.185506 2.765028 2.557536 3.779470 3.117863 3.484137 4.342036 3.780693 3.779571 1.099599 1.784186 0.000000 7.186509 6.618882 7.158894 6.809115 8.264689 5.558845 7.278540 7.163826 6.981303 7.911078 7.813483 7.735840 8.989941 6.942624 5.994144 7.699432 7.387559 7.689041 8.161522 7.923450 2.153078 2.768367 3.118848 3.780576 2.560015 2.767244 3.779768 3.117607 2.558465 1.103991 1.782202 1.782190 0.000000 4.408471 4.133716 3.514758 4.465406 5.479031 3.547751 5.150947 3.730622 3.893067 4.383613 4.065386 4.596360 5.419525 4.179532 3.510090 4.658243 5.073235 3.741930 4.104018 4.159082 2.215922 3.047245 3.191438 3.189681 4.060300 3.046599 3.189002 3.189648 4.059754 3.047405 3.189959 3.191956 4.060546 0.000000 C9H21BIN2(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 0 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:2.9588,.5851,1.6175;2.5756,-.8892,1.5564;2.5883,-.0223,-.5999;2.3962,1.1445,2.3803;4.0407,.7159,1.8222;1.5277,-1.0443,1.8831;3.2279,-1.5324,2.1661;2.6228,1.0293,.2811;2.7182,-1.1738,.1415;2.7903,2.4052,-.0943;2.2135,2.6169,-1.0028;2.4126,3.0493,.7134;3.8487,2.6651,-.2855;2.3723,-2.4806,-.3509;1.2777,-2.6431,-.3642;2.7528,-2.6093,-1.3711;2.8347,-3.2434,.2927;2.4194,.0692,-2.1077;2.3623,1.1511,-2.6445;2.3518,-.9394,-2.7704;-2.9959,-.0159,.3479;-3.4015,1.3875,.7858;-2.7518,1.7677,1.5871;-3.3726,2.0992,-.0516;-4.4356,1.3566,1.1712;-3.8817,-.5182,-.7873;-3.8607,.1616,-1.651;-3.5794,-1.5191,-1.127;-4.9234,-.58,-.427;-3.0037,-.9856,1.5249;-2.6864,-1.9941,1.2232;-2.348,-.6434,2.3386;-4.031,-1.0568,1.9229;-.9199,.0933,-.4194; 0.9356479 0.2840363 0.2738210 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= 309 309 309 309 309 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= 310 310 310 310 310 MxSgAt= 34 MxSgA2= 34. 1 0.7538 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 H H H H N N C H H H C H H H B H H C C H H H C H H H C H H H I 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.00406 -0.00304 0.00331 0.00183 0.00196 0.00208 0.00129 0.02861 0.03084 -0.00423 0.00016 0.00075 0.00058 -0.00303 0.00076 0.00048 0.00012 0.15495 -0.00560 -0.00654 0.01065 -0.00244 0.00014 0.00015 0.00078 -0.00255 0.00017 0.00017 0.00089 -0.00223 0.00012 0.00012 0.00065 0.00008 -4.56910 -3.41528 3.71811 8.19344 8.74873 9.31169 5.77040 9.24463 9.96451 -4.76036 0.70294 3.34910 2.59449 -3.40302 3.39484 2.13882 0.54128 222.25401 -25.05012 -29.25348 11.97424 -2.74638 0.64329 0.68340 3.46734 -2.86673 0.77600 0.76499 3.96398 -2.50671 0.54941 0.54002 2.88631 0.06810 -1.63037 -1.21866 1.32672 2.92362 3.12176 3.32264 2.05902 3.29871 3.55558 -1.69862 0.25083 1.19504 0.92578 -1.21428 1.21136 0.76318 0.19314 79.30576 -8.93850 -10.43837 4.27271 -0.97998 0.22954 0.24385 1.23723 -1.02292 0.27690 0.27297 1.41445 -0.89446 0.19604 0.19269 1.02991 0.02430 -1.52409 -1.13922 1.24023 2.73304 2.91826 3.10605 1.92480 3.08368 3.32380 -1.58789 0.23447 1.11714 0.86543 -1.13512 1.13240 0.71343 0.18055 74.13596 -8.35582 -9.75791 3.99418 -0.91609 0.21458 0.22796 1.15658 -0.95624 0.25885 0.25517 1.32224 -0.83615 0.18326 0.18013 0.96277 0.02272 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 -0.000458 -0.002504 0.004551 -0.001701 0.001742 -0.002056 0.000716 0.115881 0.125222 -0.002330 -0.003117 -0.002374 -0.001340 -0.002322 -0.002420 -0.003314 -0.002062 0.237626 -0.001078 -0.000803 0.039701 0.000431 0.000419 0.000715 0.000344 0.001192 0.001210 0.001053 0.001059 0.000400 0.000561 0.000445 0.000176 -0.003590 -0.002370 -0.002094 -0.071514 -0.001844 -0.002082 -0.001635 -0.001567 -0.113647 -0.100347 0.004984 0.008229 0.003362 0.003440 0.005802 0.004021 0.008553 0.004300 -0.147947 0.010969 0.002515 -0.028329 0.000088 -0.000319 0.000244 0.000031 -0.000936 -0.001115 -0.000678 -0.000756 -0.000462 0.000081 -0.001042 -0.000303 0.002593 0.002828 0.004598 0.066963 0.003545 0.000339 0.003690 0.000851 -0.002234 -0.024875 -0.002654 -0.005112 -0.000989 -0.002101 -0.003480 -0.001601 -0.005239 -0.002238 -0.089679 -0.009890 -0.001713 -0.011372 -0.000518 -0.000100 -0.000959 -0.000375 -0.000256 -0.000095 -0.000375 -0.000303 0.000062 -0.000642 0.000597 0.000127 0.000997 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 0.000642 -0.001008 0.000179 0.000452 0.000632 -0.000125 -0.001343 -0.005949 -0.013589 0.002049 0.002711 -0.000059 0.002879 -0.001626 0.000955 -0.002117 -0.001714 0.006687 0.001813 -0.001030 0.003239 -0.000450 -0.000202 -0.000660 -0.000443 0.000374 -0.000174 0.000734 0.000296 0.000222 0.000484 0.000045 0.000233 -0.000330 0.004923 0.005102 -0.109040 0.002176 0.003623 0.001342 0.003242 -0.149321 -0.123970 0.001592 0.000767 0.000761 0.000926 0.001670 0.000466 0.000531 0.000539 -0.144772 -0.009492 -0.009271 -0.034141 -0.000767 -0.000953 -0.000608 -0.000662 0.000344 0.000280 0.000013 0.000210 -0.000788 -0.000818 -0.000864 -0.000639 0.003549 0.000734 -0.000696 0.000184 0.001005 0.000618 -0.001856 -0.001689 0.008959 0.001326 0.002654 0.001406 0.003408 0.001063 -0.002141 -0.003598 0.000577 -0.001010 -0.002541 -0.025297 0.027585 -0.001654 0.000661 0.000837 0.000118 0.000511 0.000253 -0.000105 0.000435 0.000150 -0.000851 -0.000762 -0.000658 -0.000700 0.000113 0.8131 -0.0591 -0.5791 -0.0155 0.9923 -0.1231 0.5819 0.1091 0.8059 -0.004 -0.0025 0.0065 -0.538 -0.332 0.87 -0.192 -0.118 0.31 -0.18 -0.111 0.29 1 C 13 0.8787 0.182 -0.4413 -0.1096 0.9767 0.1846 0.4646 -0.1139 0.8782 -0.0053 -0.0021 0.0074 -0.708 -0.283 0.991 -0.253 -0.101 0.354 -0.236 -0.095 0.331 2 C 13 0.7978 -0.0412 0.6015 0.033 0.9992 0.0247 -0.602 2.0E-4 0.7985 -0.0777 -0.0715 0.1492 -10.423 -9.595 20.018 -3.719 -3.424 7.143 -3.477 -3.201 6.677 3 C 13 0.9356 -0.1726 -0.308 0.1075 0.9702 -0.2172 0.3363 0.1701 0.9262 -0.0025 -0.002 0.0045 -1.334 -1.077 2.411 -0.476 -0.384 0.86 -0.445 -0.359 0.804 4 H 1 -0.6143 -0.1553 0.7737 -0.1958 0.9798 0.0412 0.7644 0.1261 0.6322 -0.0027 -0.0022 0.0048 -1.42 -1.164 2.584 -0.507 -0.415 0.922 -0.474 -0.388 0.862 5 H 1 0.7537 -0.5678 -0.331 0.6272 0.7719 0.1041 0.1963 -0.2861 0.9379 -0.0026 -0.002 0.0045 -1.361 -1.06 2.421 -0.486 -0.378 0.864 -0.454 -0.354 0.808 6 H 1 -0.4681 0.5369 0.7018 0.5927 0.7799 -0.2012 0.6554 -0.3218 0.6833 -0.0026 -0.0022 0.0048 -1.389 -1.148 2.538 -0.496 -0.41 0.905 -0.463 -0.383 0.846 7 H 1 -0.1623 0.9435 -0.2889 0.5392 0.33 0.7748 0.8264 -0.03 -0.5623 -0.1154 -0.1023 0.2177 -4.449 -3.947 8.396 -1.588 -1.408 2.996 -1.484 -1.316 2.801 8 N 14 0.2802 0.8612 0.424 0.404 -0.5065 0.7618 0.8708 -0.0422 -0.4898 -0.1041 -0.0915 0.1956 -4.016 -3.529 7.545 -1.433 -1.259 2.692 -1.339 -1.177 2.517 9 N 14 -0.5868 -0.1018 0.8033 0.7641 -0.3979 0.5078 0.2679 0.9118 0.3112 -0.0042 -0.0023 0.0065 -0.557 -0.314 0.871 -0.199 -0.112 0.311 -0.186 -0.105 0.291 10 C 13 -0.2697 -0.0456 0.9619 0.9367 -0.2442 0.2511 0.2234 0.9687 0.1086 -0.0054 -0.0036 0.009 -2.878 -1.931 4.808 -1.027 -0.689 1.716 -0.96 -0.644 1.604 11 H 1 -0.5825 -0.3719 0.7228 0.8118 -0.3115 0.4939 0.0415 0.8745 0.4833 -0.0034 -0.0019 0.0052 -1.79 -1.007 2.798 -0.639 -0.359 0.998 -0.597 -0.336 0.933 12 H 1 0.7982 -0.2705 -0.5383 0.426 -0.3784 0.8218 0.4259 0.8853 0.1868 -0.0029 -0.0021 0.005 -1.568 -1.126 2.694 -0.56 -0.402 0.961 -0.523 -0.376 0.899 13 H 1 -0.5232 0.0914 0.8473 0.8248 0.3044 0.4765 -0.2144 0.9482 -0.2346 -0.0047 -0.002 0.0067 -0.636 -0.263 0.899 -0.227 -0.094 0.321 -0.212 -0.088 0.3 14 C 13 -0.5146 0.407 0.7547 0.8537 0.1612 0.4951 0.0798 0.8991 -0.4304 -0.0039 -0.002 0.0058 -2.059 -1.051 3.109 -0.735 -0.375 1.11 -0.687 -0.35 1.037 15 H 1 -0.3178 -0.0868 0.9442 0.933 0.1486 0.3277 -0.1688 0.9851 0.0338 -0.0055 -0.0035 0.0089 -2.919 -1.849 4.768 -1.042 -0.66 1.701 -0.974 -0.617 1.59 16 H 1 0.7593 0.0926 -0.6441 0.6019 0.2761 0.7493 -0.2472 0.9567 -0.1539 -0.0027 -0.0022 0.0049 -1.456 -1.162 2.617 -0.519 -0.415 0.934 -0.486 -0.387 0.873 17 H 1 -0.0145 0.9999 0.0075 0.3543 -0.0019 0.9351 0.935 0.0162 -0.3542 -0.1481 -0.1445 0.2926 -25.351 -24.745 50.095 -9.046 -8.829 17.875 -8.456 -8.254 16.71 18 B 11 0.2494 0.5135 0.821 0.9424 -0.3237 -0.0838 0.2228 0.7947 -0.5647 -0.0286 -9.0E-4 0.0295 -15.257 -0.457 15.715 -5.444 -0.163 5.607 -5.089 -0.153 5.242 19 H 1 0.2206 -0.6424 0.7339 0.9479 0.3185 -0.0062 -0.2297 0.6971 0.6792 -0.0286 -0.0011 0.0297 -15.283 -0.581 15.864 -5.454 -0.207 5.661 -5.098 -0.194 5.292 20 H 1 0.2464 0.786 0.5669 0.3758 -0.6167 0.6917 0.8933 0.0426 -0.4474 -0.0285 -0.0284 0.057 -3.825 -3.817 7.643 -1.365 -1.362 2.727 -1.276 -1.273 2.549 21 C 13 0.3328 -0.3623 0.8706 0.6322 0.7708 0.0791 0.6997 -0.5241 -0.4856 -0.0011 -2.0E-4 0.0013 -0.146 -0.029 0.174 -0.052 -0.01 0.062 -0.049 -0.01 0.058 22 C 13 0.3483 -0.5899 0.7285 0.6503 0.7118 0.2655 0.6751 -0.3812 -0.6316 -0.0012 -2.0E-4 0.0014 -0.658 -0.102 0.76 -0.235 -0.036 0.271 -0.219 -0.034 0.254 23 H 1 0.3314 0.0764 0.9404 0.4753 0.8475 -0.2364 0.815 -0.5253 -0.2446 -0.0012 -2.0E-4 0.0013 -0.621 -0.085 0.706 -0.222 -0.03 0.252 -0.207 -0.028 0.236 24 H 1 0.366 -0.3243 0.8723 0.6065 0.794 0.0408 0.7059 -0.5141 -0.4873 -8.0E-4 -3.0E-4 0.0011 -0.45 -0.15 0.599 -0.16 -0.053 0.214 -0.15 -0.05 0.2 25 H 1 -0.1211 0.9598 -0.2531 -0.2705 0.2134 0.9388 0.9551 0.1822 0.2338 -0.001 -3.0E-4 0.0013 -0.141 -0.04 0.181 -0.05 -0.014 0.065 -0.047 -0.013 0.06 26 C 13 0.0638 0.9945 0.0835 -0.2102 -0.0684 0.9753 0.9756 -0.0797 0.2047 -0.0011 -1.0E-4 0.0013 -0.606 -0.079 0.685 -0.216 -0.028 0.244 -0.202 -0.026 0.228 27 H 1 -0.2769 0.8423 -0.4625 -0.2486 0.4022 0.8812 0.9282 0.359 0.098 -0.0012 -2.0E-4 0.0013 -0.618 -0.096 0.714 -0.221 -0.034 0.255 -0.206 -0.032 0.238 28 H 1 -0.1264 0.966 -0.2257 -0.1904 0.1997 0.9612 0.9735 0.1645 0.1586 -8.0E-4 -3.0E-4 0.0011 -0.443 -0.167 0.61 -0.158 -0.06 0.218 -0.148 -0.056 0.204 29 H 1 0.2265 0.7241 0.6514 0.7303 -0.5688 0.3784 -0.6445 -0.39 0.6576 -0.0012 -2.0E-4 0.0013 -0.155 -0.024 0.18 -0.055 -0.009 0.064 -0.052 -0.008 0.06 30 C 13 0.2884 0.3933 0.873 -0.6353 0.7607 -0.1329 0.7164 0.5163 -0.4693 -0.0013 -2.0E-4 0.0014 -0.67 -0.101 0.771 -0.239 -0.036 0.275 -0.223 -0.034 0.257 31 H 1 0.1674 0.9064 0.3877 0.7615 -0.3687 0.5331 -0.6262 -0.206 0.752 -0.0013 -2.0E-4 0.0015 -0.702 -0.097 0.799 -0.25 -0.035 0.285 -0.234 -0.032 0.266 32 H 1 0.2429 0.7134 0.6573 0.7776 -0.5483 0.3078 -0.58 -0.4363 0.6879 -9.0E-4 -2.0E-4 0.0011 -0.463 -0.128 0.592 -0.165 -0.046 0.211 -0.155 -0.043 0.197 33 H 1 6.42324086e-01 -1.68411841e-01 2.09634580e+00 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 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 5 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 0.001139410 -0.002040989 -0.003117118 0.001708024 0.000355661 -0.003295926 0.035925255 -0.010218773 -0.036208861 -0.000234804 0.000124912 0.001179616 -0.000999247 0.000435997 0.000758837 -0.000120601 0.000280793 0.001653293 -0.000636754 0.000323223 0.000703001 -0.005635408 -0.009376947 0.015119901 -0.007178691 0.015490664 0.007098066 -0.000833134 0.004467941 0.000134588 -0.000287419 0.000131822 -0.000120126 0.000117727 -0.001162431 0.000835225 -0.000167197 -0.000980239 0.000062952 -0.001102152 -0.004273923 0.002037007 0.000698698 0.001543598 0.000227453 -0.000344858 -0.000046654 -0.000000735 0.000205940 0.000842007 -0.000011187 -0.042096319 0.003879066 0.010558682 0.010961808 -0.003666517 0.002197778 0.011629543 0.003767234 0.000448054 -0.047205839 -0.006623594 -0.023297729 0.035683911 -0.016889864 0.029691436 0.003233637 0.000429250 -0.000930296 0.001327089 0.002040097 0.002101944 -0.000275283 0.000427673 -0.000452946 0.048694891 0.007540016 -0.003292308 0.001304707 0.002077976 0.001987777 0.002002721 -0.001706163 0.001969020 -0.000604232 -0.000148320 0.000298062 0.029166060 0.025445314 0.030556250 0.001924331 -0.001654873 0.002087137 0.003277002 0.000603170 -0.000948621 -0.000114838 -0.000480415 -0.000489302 -0.081163981 -0.010936711 -0.039540925 0.081163981 0.015382025 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7544 0.7544 0.7541 0.7539 0.7538 0.7536 0.7535 0.7533 0.7534 0.7534 0.7533 0.7532 0.7530 0.7530 0.7530 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 open 1 1 1 -787.214759335034 -787.214764910809 -0.000005575775 -787.214765278577 -0.000000367768 -787.214765288311 -0.000000009734 -787.214765290706 -0.000000002395 -787.214765291040 -0.000000000334 -787.214765291146 -0.000000000107 -787.214765291161 -0.000000000015 -787.214765291174 -0.000000000013 -787.214765291 9 0.7529 5.969743930130e+02 -3.809117780954e+03 1.401440765727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572659982 LenY= 1572561572 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. 0.7529 (Enter /NFS_R1/Quicomp/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 H H H H N N C H H H C H H H B H H C C H H H C H H H C H H H I 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.00683 -0.00568 -0.00074 0.00162 0.00371 0.00342 0.00146 0.04844 0.05165 -0.00497 0.00105 0.00020 0.00206 -0.00341 0.00174 0.00099 0.00006 0.04568 -0.00629 -0.00632 0.01416 -0.00043 0.00008 0.00008 0.00059 -0.00107 0.00005 0.00005 0.00034 -0.00065 0.00007 0.00008 0.00052 0.00005 -7.67346 -6.38388 -0.83112 7.23394 16.56447 15.28294 6.54108 15.65163 16.68835 -5.58737 4.67716 0.89536 9.20151 -3.83354 7.79837 4.43701 0.27335 65.51800 -28.09907 -28.25736 15.91614 -0.48108 0.37207 0.34609 2.65618 -1.20053 0.21492 0.20627 1.49769 -0.73415 0.31020 0.35729 2.30730 0.04916 -2.73808 -2.27793 -0.29656 2.58125 5.91062 5.45333 2.33402 5.58489 5.95482 -1.99371 1.66893 0.31949 3.28333 -1.36790 2.78265 1.58323 0.09754 23.37845 -10.02645 -10.08293 5.67928 -0.17166 0.13276 0.12349 0.94779 -0.42838 0.07669 0.07360 0.53441 -0.26196 0.11069 0.12749 0.82330 0.01754 -2.55959 -2.12943 -0.27723 2.41298 5.52531 5.09784 2.18187 5.22082 5.56664 -1.86375 1.56013 0.29866 3.06929 -1.27873 2.60126 1.48003 0.09118 21.85445 -9.37284 -9.42564 5.30905 -0.16047 0.12411 0.11544 0.88601 -0.40045 0.07169 0.06881 0.49958 -0.24489 0.10347 0.11918 0.76963 0.01640 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 -0.006028 -0.007710 0.253449 -0.003150 -0.000795 -0.001649 -0.002728 0.311801 0.296881 -0.006319 -0.004732 -0.003211 -0.002332 -0.006340 -0.002194 -0.004664 -0.003175 0.247060 -0.000723 -0.000881 0.027921 0.000492 0.000411 0.000622 0.000609 0.001203 0.001074 0.000941 0.000910 0.000290 0.000526 0.000436 0.000458 -0.001036 -0.002084 -0.002060 -0.134675 -0.002679 -0.002656 -0.002413 -0.002173 -0.164536 -0.148506 0.008371 0.008525 0.005469 0.004613 0.008877 0.004736 0.008255 0.005958 -0.132274 0.009182 0.003331 -0.017444 0.000280 -0.000162 0.000127 -0.000183 -0.000745 -0.000874 -0.000449 -0.000540 -0.000358 -0.000081 -0.000851 -0.000399 0.001249 0.008112 0.009771 -0.118774 0.005829 0.003452 0.004061 0.004902 -0.147265 -0.148376 -0.002051 -0.003793 -0.002258 -0.002281 -0.002537 -0.002542 -0.003591 -0.002784 -0.114786 -0.008459 -0.002450 -0.010477 -0.000772 -0.000249 -0.000749 -0.000427 -0.000458 -0.000200 -0.000492 -0.000371 0.000069 -0.000445 0.000416 -0.000059 -0.000214 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 -0.001347 -0.001379 -0.015807 0.000224 0.000930 0.001296 -0.000313 -0.025919 -0.041552 0.000808 -0.000988 -0.000285 0.004085 0.000913 0.004068 -0.000630 -0.000272 0.006801 -0.003380 0.001836 0.001455 -0.001062 -0.000332 -0.000661 -0.000380 0.000375 -0.000090 0.000642 0.000231 0.000465 0.000458 0.000062 0.000221 0.000823 0.003814 -0.002049 -0.045219 -0.000421 0.003883 -0.002805 0.001762 -0.075345 -0.008576 -0.000241 0.000131 0.000034 0.000538 0.001273 -0.000155 0.000135 -0.000005 -0.040390 -0.000551 -0.000992 -0.017530 -0.000640 -0.000606 -0.000276 -0.000485 0.000326 0.000383 0.000098 0.000102 -0.000848 -0.000603 -0.000659 -0.000598 0.003163 -0.000537 0.000620 0.001313 0.001667 0.000816 -0.001815 -0.002657 0.008424 -0.003904 0.001388 0.000223 0.003051 0.001650 -0.000209 -0.001908 0.001397 -0.001967 -0.001556 -0.023207 0.024841 -0.000547 0.000580 0.000622 -0.000024 0.000211 0.000213 -0.000013 0.000319 0.000099 -0.000824 -0.000576 -0.000346 -0.000346 0.000507 0.9479 0.223 -0.2274 -0.198 0.9718 0.1278 0.2495 -0.0761 0.9654 -0.0073 -0.0019 0.0091 -0.974 -0.252 1.227 -0.348 -0.09 0.438 -0.325 -0.084 0.409 1 C 13 0.9728 0.2073 0.1037 -0.1987 0.9762 -0.0872 -0.1193 0.0642 0.9908 -0.0082 -0.0018 0.0101 -1.103 -0.246 1.35 -0.394 -0.088 0.482 -0.368 -0.082 0.45 2 C 13 0.046 0.9979 0.0463 0.1166 -0.0514 0.9918 0.9921 -0.0402 -0.1187 -0.1353 -0.1242 0.2595 -18.162 -16.661 34.823 -6.48 -5.945 12.426 -6.058 -5.557 11.616 3 C 13 0.7981 -0.5855 0.1423 0.6012 0.7895 -0.1236 -0.04 0.1843 0.9821 -0.0034 -0.0028 0.0062 -1.808 -1.477 3.286 -0.645 -0.527 1.172 -0.603 -0.493 1.096 4 H 1 0.743 -0.567 -0.3556 0.4331 0.8124 -0.3905 0.5103 0.1361 0.8492 -0.0034 -0.0026 0.0059 -1.794 -1.362 3.156 -0.64 -0.486 1.126 -0.599 -0.454 1.053 5 H 1 -0.6611 0.7473 -0.0668 0.6469 0.6128 0.4538 -0.3801 -0.2568 0.8886 -0.0034 -0.0024 0.0058 -1.813 -1.274 3.087 -0.647 -0.455 1.101 -0.605 -0.425 1.03 6 H 1 0.7085 -0.613 -0.3497 0.678 0.7288 0.0961 0.1959 -0.3052 0.9319 -0.0033 -0.0028 0.0061 -1.775 -1.502 3.277 -0.633 -0.536 1.169 -0.592 -0.501 1.093 7 H 1 -0.0201 0.8992 -0.4371 0.1662 0.4341 0.8854 0.9859 -0.0549 -0.1582 -0.1681 -0.1573 0.3253 -6.481 -6.066 12.547 -2.313 -2.164 4.477 -2.162 -2.023 4.185 8 N 14 0.0864 0.8257 0.5574 -0.0362 -0.5565 0.8301 0.9956 -0.0919 -0.0182 -0.1555 -0.1454 0.3009 -5.997 -5.607 11.604 -2.14 -2.001 4.141 -2.0 -1.87 3.871 9 N 14 0.9953 -0.0616 0.0751 -0.0823 -0.1235 0.9889 0.0516 0.9904 0.128 -0.0064 -0.0022 0.0086 -0.857 -0.296 1.153 -0.306 -0.106 0.411 -0.286 -0.099 0.385 10 C 13 0.9871 0.0754 -0.1411 0.142 -0.0065 0.9898 -0.0737 0.9971 0.0171 -0.0048 -0.0038 0.0086 -2.575 -2.015 4.59 -0.919 -0.719 1.638 -0.859 -0.672 1.531 11 H 1 -0.5612 -0.2853 0.777 0.8273 -0.1632 0.5376 -0.0265 0.9444 0.3276 -0.0034 -0.0031 0.0065 -1.815 -1.672 3.487 -0.648 -0.596 1.244 -0.606 -0.558 1.163 12 H 1 0.8928 -0.4341 0.1204 -0.1882 -0.1168 0.9752 0.4093 0.8933 0.186 -0.0042 -0.0026 0.0068 -2.265 -1.378 3.643 -0.808 -0.492 1.3 -0.756 -0.46 1.215 13 H 1 0.9554 -0.0595 -0.2894 0.2895 -0.0059 0.9571 0.0587 0.9982 -0.0116 -0.0068 -0.0022 0.0089 -0.91 -0.289 1.199 -0.325 -0.103 0.428 -0.304 -0.096 0.4 14 C 13 0.8041 -0.4429 -0.3966 0.4382 -0.0093 0.8988 0.4018 0.8965 -0.1866 -0.0044 -0.0026 0.007 -2.325 -1.386 3.712 -0.83 -0.495 1.324 -0.776 -0.462 1.238 15 H 1 0.9775 0.0688 -0.1994 0.2058 -0.1028 0.9732 -0.0465 0.9923 0.1146 -0.0047 -0.0037 0.0084 -2.527 -1.98 4.506 -0.902 -0.706 1.608 -0.843 -0.66 1.503 16 H 1 0.6356 0.179 0.7509 0.7715 -0.1124 -0.6262 -0.0277 0.9774 -0.2096 -0.0033 -0.0031 0.0064 -1.738 -1.67 3.408 -0.62 -0.596 1.216 -0.58 -0.557 1.137 17 H 1 -0.0113 0.998 0.0622 0.1105 -0.0606 0.992 0.9938 0.018 -0.1096 -0.1324 -0.1192 0.2516 -22.677 -20.407 43.084 -8.092 -7.282 15.374 -7.564 -6.807 14.371 18 B 11 0.0989 0.569 0.8164 0.9906 0.0215 -0.1351 -0.0944 0.8221 -0.5615 -0.0247 -7.0E-4 0.0254 -13.179 -0.385 13.564 -4.703 -0.137 4.84 -4.396 -0.128 4.525 19 H 1 0.082 -0.6636 0.7436 0.9963 0.0343 -0.0792 0.0271 0.7473 0.664 -0.0247 -7.0E-4 0.0255 -13.195 -0.394 13.589 -4.708 -0.141 4.849 -4.401 -0.131 4.533 20 H 1 -0.0554 0.9966 -0.0609 0.3584 0.0768 0.9304 0.9319 0.0298 -0.3614 -0.0175 -0.0173 0.0348 -2.347 -2.318 4.665 -0.838 -0.827 1.665 -0.783 -0.773 1.556 21 C 13 0.2393 -0.2187 0.946 0.6714 0.7411 0.0015 0.7014 -0.6348 -0.3242 -0.0011 -7.0E-4 0.0017 -0.143 -0.091 0.235 -0.051 -0.033 0.084 -0.048 -0.03 0.078 22 C 13 0.2197 -0.5797 0.7847 0.6695 0.6747 0.3109 0.7096 -0.457 -0.5363 -9.0E-4 -2.0E-4 0.0011 -0.469 -0.109 0.578 -0.167 -0.039 0.206 -0.156 -0.036 0.193 23 H 1 0.2732 0.211 0.9385 0.4959 0.8051 -0.3254 0.8243 -0.5543 -0.1154 -8.0E-4 -3.0E-4 0.0011 -0.446 -0.144 0.59 -0.159 -0.051 0.21 -0.149 -0.048 0.197 24 H 1 0.3114 -0.1773 0.9336 0.3921 0.9189 0.0438 0.8656 -0.3524 -0.3557 -6.0E-4 -3.0E-4 0.001 -0.335 -0.179 0.514 -0.12 -0.064 0.183 -0.112 -0.06 0.171 25 H 1 -0.1049 0.9171 -0.3846 -0.2545 0.3491 0.9019 0.9614 0.1925 0.1968 -9.0E-4 -5.0E-4 0.0013 -0.118 -0.063 0.18 -0.042 -0.022 0.064 -0.039 -0.021 0.06 26 C 13 0.0477 0.9988 -0.0078 -0.2664 0.0203 0.9637 0.9627 -0.0439 0.267 -9.0E-4 -3.0E-4 0.0012 -0.469 -0.163 0.632 -0.167 -0.058 0.226 -0.156 -0.054 0.211 27 H 1 -0.244 0.7812 -0.5747 -0.3129 0.4974 0.8091 0.9179 0.3772 0.1231 -9.0E-4 -3.0E-4 0.0012 -0.471 -0.178 0.65 -0.168 -0.064 0.232 -0.157 -0.059 0.217 28 H 1 -0.119 0.9321 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2.73294 2.76449 2.77002 2.78828 2.79790 2.82745 2.85456 2.92149 2.93605 2.93692 2.95273 2.96280 2.97063 3.00051 3.00974 3.01059 3.02615 3.03114 3.07471 3.08616 3.10544 3.12532 3.13077 3.13090 3.20045 3.23818 3.42704 3.45230 18.95149 18.99428 19.59406 56.65956 -14.46506 -14.46343 -10.35572 -10.34090 -10.33975 -10.33889 -10.32600 -10.32303 -10.30296 -10.30181 -10.30053 -6.93583 -6.79674 -4.95766 -4.94343 -4.94323 -1.99131 -1.98721 -1.98703 -1.97498 -1.97497 -1.09402 -0.99525 -0.92226 -0.86431 -0.82224 -0.78857 -0.78738 -0.76831 -0.76208 -0.70767 -0.66262 -0.62972 -0.60707 -0.59784 -0.55329 -0.54706 -0.53670 -0.53618 -0.52922 -0.52675 -0.51558 -0.50226 -0.49766 -0.48276 -0.48164 -0.46069 -0.45858 -0.45717 -0.45212 -0.43134 -0.43121 -0.40527 -0.40176 -0.37244 -0.36817 -0.31955 -0.31838 -0.29018 0.00483 0.05648 0.11799 0.13602 0.14942 0.15640 0.16928 0.17519 0.18591 0.19010 0.19068 0.19381 0.19585 0.19897 0.21399 0.21637 0.21903 0.22470 0.22645 0.23629 0.23803 0.24065 0.24989 0.26491 0.26789 0.27401 0.28585 0.28760 0.29570 0.29930 0.31377 0.31598 0.35392 0.36162 0.37062 0.37968 0.42151 0.44010 0.45009 0.45157 0.45834 0.47358 0.48036 0.48937 0.49272 0.51216 0.53269 0.53522 0.54030 0.55229 0.56295 0.56554 0.57534 0.58327 0.58968 0.61493 0.62187 0.63617 0.66713 0.66802 0.67360 0.67839 0.68524 0.69736 0.71021 0.71197 0.71285 0.71943 0.72160 0.72995 0.73140 0.73716 0.74014 0.74950 0.75289 0.76022 0.76529 0.76767 0.77700 0.78086 0.78291 0.78612 0.78841 0.78967 0.79598 0.80189 0.80503 0.81447 0.82255 0.82499 0.83900 0.84525 0.85466 0.86045 0.86927 0.87478 0.90741 0.93007 0.95766 0.99600 1.01062 1.06083 1.07265 1.08508 1.10478 1.11440 1.12857 1.16429 1.16591 1.18242 1.21126 1.23112 1.23220 1.27610 1.28180 1.31684 1.32515 1.34060 1.35051 1.41184 1.44911 1.49959 1.54072 1.54375 1.55593 1.56314 1.58948 1.60155 1.61324 1.61411 1.61489 1.61719 1.62992 1.64332 1.65864 1.65905 1.65958 1.70411 1.74205 1.75014 1.76316 1.77192 1.79403 1.83312 1.83370 1.83581 1.84078 1.86506 1.86904 1.87650 1.88319 1.88701 1.88777 1.89476 1.90359 1.90780 1.90938 1.91922 1.92099 1.92771 1.93122 1.93438 1.95358 1.97029 1.97848 1.99103 1.99122 2.00077 2.00104 2.03257 2.07465 2.08290 2.09205 2.09493 2.10344 2.11773 2.19990 2.20384 2.21325 2.21564 2.23034 2.23118 2.27147 2.27310 2.27341 2.29745 2.33124 2.34780 2.38075 2.41772 2.42718 2.46367 2.46436 2.47357 2.48737 2.52269 2.52449 2.53576 2.55189 2.56964 2.61250 2.61387 2.66063 2.66342 2.69036 2.70256 2.70273 2.71069 2.73693 2.76603 2.77234 2.78850 2.80359 2.83057 2.85984 2.92287 2.93629 2.93719 2.95554 2.96377 2.97072 3.00346 3.00990 3.01090 3.02726 3.03296 3.07604 3.08764 3.10935 3.12702 3.13093 3.13121 3.20183 3.24065 3.43014 3.45606 18.95162 18.99437 19.59382 56.65958 2-A. -5.32067148e-01 -8.39114088e-02 1.89068859e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3524 -0.2133 4.8057 4.9969 -95.1033 -98.2499 -109.8622 0.5034 9.0802 0.4100 5.9685 2.8219 -8.7904 0.5034 9.0802 0.4100 -86.9948 2.1838 25.4937 -1.6180 4.2765 31.3006 -29.4242 0.7626 -0.6021 0.8881 -4195.6291 -967.0468 -914.2178 10.9700 130.8791 -9.5288 1.8035 128.1412 4.2464 -838.1708 -879.1295 -308.4340 -2.7021 25.2557 -11.2938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -787.2147653 0.752898 0. 0.750007 5.852E-9 1.985E-6 5.4939435,1.5447856,-7.0387291,-0.8091376,-5.6855117,-2.2746269 C01 [X(C9H21B1I1N2)] 0.3698328 0.4917318 1.8671538 -0.000000195 -0.000000113 0.000001668 -0.000000558 -0.000001523 -0.000000884 -0.000003402 -0.000007922 0.000004456 -0.000000392 -0.000001074 -0.000000673 -0.000000086 -0.000000947 -0.000001170 0.000000209 -0.000000849 0.000000298 -0.000000309 -0.000000992 0.000000378 0.000003450 0.000002855 -0.000007081 -0.000006007 0.000004076 -0.000000138 -0.000000139 0.000000908 -0.000000660 0.000000581 0.000000759 -0.000001044 -0.000000199 0.000000088 -0.000001448 -0.000000117 -0.000000568 -0.000001288 0.000003586 -0.000001014 0.000001265 -0.000000019 0.000000364 -0.000000534 -0.000000802 0.000001155 0.000000640 0.000000390 0.000000120 0.000001159 0.000002835 0.000007337 -0.000001507 0.000005541 -0.000000228 0.000002303 -0.000001969 -0.000001333 -0.000001870 -0.000001729 0.000000662 -0.000000650 0.000001449 -0.000001246 0.000000799 -0.000000449 -0.000000169 -0.000000236 -0.000000111 0.000000508 -0.000000517 -0.000000167 -0.000000066 0.000000099 0.000000694 0.000000649 0.000001385 0.000000133 0.000000756 0.000000629 -0.000000009 0.000000735 0.000000970 0.000000260 0.000000664 0.000000861 0.000000368 0.000000476 0.000002511 -0.000000313 -0.000000372 0.000000686 -0.000000630 -0.000000868 0.000000267 -0.000000417 -0.000000394 0.000000944 -0.000001476 -0.000002435 -0.000001618 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:-2.882,-.256,1.6972;-2.5011,1.1804,1.3571;-2.3277,-.1211,-.5605;-2.3837,-.6299,2.6046;-3.9768,-.3644,1.8357;-1.4852,1.4237,1.7282;-3.2052,1.9231,1.7614;-2.4324,-.9642,.5173;-2.5246,1.1576,-.0929;-2.5619,-2.3916,.4291;-1.9095,-2.7772,-.3637;-2.2513,-2.8428,1.383;-3.5993,-2.709,.2113;-2.1436,2.3386,-.8207;-1.0525,2.5185,-.7784;-2.4369,2.2413,-1.8726;-2.6618,3.2095,-.3932;-2.0315,-.5243,-1.9958;-1.9248,-1.6935,-2.285;-1.9121,.3233,-2.8492;3.1562,.1943,.8209;3.5291,-1.0762,1.5776;2.8154,-1.2933,2.3853;3.5739,-1.9487,.9103;4.5267,-.9423,2.031;4.1329,.4655,-.3185;4.1878,-.3811,-1.0176;3.8564,1.3657,-.8859;5.1401,.6246,.1046;3.0605,1.39,1.7626;2.7657,2.3052,1.2293;2.3397,1.2125,2.5739;4.0501,1.5659,2.2192;1.1531,-.1194,-.0731; Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.01 96 C1[X(C9H21BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:-2.882,-.256,1.6972;-2.5011,1.1804,1.3571;-2.3277,-.1211,-.5605;-2.3837,-.6299,2.6046;-3.9768,-.3644,1.8357;-1.4852,1.4237,1.7282;-3.2052,1.9231,1.7614;-2.4324,-.9642,.5173;-2.5246,1.1576,-.0929;-2.5619,-2.3916,.4291;-1.9095,-2.7772,-.3637;-2.2513,-2.8428,1.383;-3.5993,-2.709,.2113;-2.1436,2.3386,-.8207;-1.0525,2.5185,-.7784;-2.4369,2.2413,-1.8726;-2.6618,3.2095,-.3932;-2.0315,-.5243,-1.9958;-1.9248,-1.6935,-2.285;-1.9121,.3233,-2.8492;3.1562,.1943,.8209;3.5291,-1.0762,1.5776;2.8154,-1.2933,2.3853;3.5739,-1.9487,.9103;4.5267,-.9423,2.031;4.1329,.4655,-.3185;4.1878,-.3811,-1.0176;3.8564,1.3657,-.8859;5.1401,.6246,.1046;3.0605,1.39,1.7626;2.7657,2.3052,1.2293;2.3397,1.2125,2.5739;4.0501,1.5659,2.2192;1.1531,-.1194,-.0731; 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 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_a_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 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 21 22 22 22 26 26 26 30 30 30 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 34 22 26 30 34 23 24 25 27 28 29 31 32 33 1.5244 1.1007 1.1089 1.4478 1.1086 1.1005 1.4503 1.3724 1.3756 1.52 1.436 1.4386 1.0967 1.1 1.1065 1.1067 1.0964 1.1 1.2091 1.2087 3.7419 1.525 1.525 1.5251 2.2159 1.0995 1.0994 1.104 1.0993 1.0994 1.104 1.0995 1.0996 1.104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 34 20 34 34 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 113.0078 111.5157 101.6219 108.1054 111.4173 111.1379 111.1716 113.2094 101.7822 108.3737 110.6693 111.5629 107.0445 126.403 126.5478 111.2994 120.5504 124.702 110.6205 119.2483 123.584 109.8892 109.2068 112.4405 108.3414 108.3385 108.5308 112.0411 109.9812 109.1859 108.3534 108.7156 108.4889 119.9733 119.9909 69.6337 120.0338 98.7662 101.7028 111.244 111.2319 107.654 111.2283 107.6194 107.6596 111.7355 111.7134 108.8857 108.4027 107.9877 107.979 111.7188 111.7253 108.8801 108.3558 108.0079 108.0186 111.7115 111.7229 108.9044 108.4523 107.96 107.951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 18 18 34 34 21 21 6 6 -1 -2 184.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.6975 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 34 19 20 34 11 12 13 11 12 13 15 16 17 15 16 17 22 26 30 22 26 30 22 26 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 28.061 -94.2064 145.9303 150.0877 27.8204 -92.043 -91.4345 146.2982 26.4349 -21.9757 178.0302 -142.5936 57.4124 96.7724 -63.2216 -24.1404 -176.7756 94.0893 -58.5459 -145.1579 62.207 7.7355 166.7353 -173.0181 -14.0183 11.2971 162.5194 -167.9478 -16.7256 3.4747 -177.0484 -85.0106 -177.4222 2.0547 94.0925 -162.6447 -43.9333 76.5971 40.1677 158.8791 -80.5905 72.731 -166.6936 -47.7601 -76.1774 44.3979 163.3315 84.055 -157.0714 -38.6437 -34.7106 84.163 -157.4093 -157.3316 -38.4579 79.9698 -178.5678 -56.9286 62.2397 56.8345 178.4737 -62.3581 -60.8876 60.7516 179.9199 56.9397 178.5149 -62.264 -178.4605 -56.8853 62.3358 -60.7615 60.8138 -179.9651 -178.4779 -56.785 62.3665 56.9156 178.6084 -62.2401 -60.7592 60.9337 -179.9148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00078 0.00092 0.00179 0.00252 0.00307 0.00365 0.00416 0.00441 0.00447 0.00566 0.00733 0.00916 0.00980 0.01293 0.01610 0.02126 0.03545 0.04051 0.04333 0.04379 0.04384 0.04407 0.04498 0.04525 0.04611 0.04638 0.04647 0.04942 0.05094 0.05202 0.05336 0.06012 0.06034 0.06045 0.06115 0.07066 0.07265 0.08128 0.08560 0.10168 0.11529 0.12048 0.12123 0.12141 0.12427 0.12654 0.13110 0.13266 0.13848 0.14194 0.14718 0.14722 0.15995 0.16771 0.16901 0.17022 0.17598 0.17721 0.18079 0.19230 0.22962 0.23489 0.24042 0.24713 0.27224 0.27624 0.29570 0.29591 0.30251 0.31455 0.32359 0.32412 0.32827 0.32832 0.33049 0.33611 0.33619 0.33721 0.33836 0.34316 0.34394 0.34420 0.34573 0.34733 0.34765 0.34780 0.34812 0.34863 0.35500 0.35687 0.37177 0.40405 0.40728 0.46149 0.48063 Angle between quadratic step and forces= 75.75 degrees. 1 2 3 0.00284031 0.00000320 0.00000000 0.00000181 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.88076 2.07994 2.09548 2.73586 2.09491 2.07958 2.74070 2.59341 2.59959 2.87234 2.71372 2.71858 2.07249 2.07865 2.09092 2.09130 2.07191 2.07864 2.28484 2.28420 7.07122 2.88188 2.88186 2.88203 4.18749 2.07776 2.07755 2.08625 2.07746 2.07753 2.08622 2.07773 2.07794 2.08624 1.97236 1.94632 1.77364 1.88680 1.94460 1.93972 1.94031 1.97588 1.77643 1.89148 1.93154 1.94714 1.86828 2.20615 2.20868 1.94254 2.10400 2.17646 1.93069 2.08128 2.15695 1.91793 1.90602 1.96246 1.89091 1.89086 1.89422 1.95549 1.91953 1.90565 1.89112 1.89744 1.89349 2.09393 2.09424 1.21534 2.09499 1.72379 1.77505 1.94157 1.94136 1.87892 1.94130 1.87831 1.87901 1.95015 1.94977 1.90041 1.89198 1.88474 1.88459 1.94986 1.94998 1.90032 1.89117 1.88509 1.88528 1.94973 1.94993 1.90074 1.89285 1.88426 1.88410 3.22853 3.24103 0.48976 -1.64421 2.54696 2.61952 0.48556 -1.60645 -1.59583 2.55339 0.46138 -0.38355 3.10721 -2.48873 1.00204 1.68900 -1.10342 -0.42133 -3.08532 1.64217 -1.02182 -2.53348 1.08572 0.13501 2.91008 -3.01974 -0.24467 0.19717 2.83650 -2.93124 -0.29192 0.06064 -3.09008 -1.48371 -3.09660 0.03586 1.64222 -2.83869 -0.76678 1.33687 0.70106 2.77296 -1.40657 1.26940 -2.90935 -0.83357 -1.32955 0.77489 2.85067 1.46704 -2.74141 -0.67446 -0.60582 1.46892 -2.74731 -2.74595 -0.67122 1.39574 -3.11660 -0.99359 1.08629 0.99195 3.11495 -1.08835 -1.06269 1.06032 3.14019 0.99379 3.11567 -1.08671 -3.11472 -0.99284 1.08796 -1.06049 1.06140 -3.14098 -3.11503 -0.99109 1.08850 0.99336 3.11731 -1.08629 -1.06045 1.06349 -3.14011 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-1.48304 -3.09714 0.03536 1.64270 -2.83882 -0.76692 1.33673 0.70082 2.77273 -1.40681 1.26992 -2.90881 -0.83306 -1.32845 0.77601 2.85176 1.47055 -2.73807 -0.67091 -0.60261 1.47195 -2.74407 -2.74262 -0.66806 1.39910 -3.11660 -0.99360 1.08627 0.99195 3.11495 -1.08836 -1.06269 1.06031 3.14019 0.99377 3.11566 -1.08672 -3.11475 -0.99286 1.08794 -1.06050 1.06139 -3.14099 -3.11506 -0.99112 1.08847 0.99335 3.11728 -1.08631 -1.06049 1.06345 -3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.010684 0.002840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.085197e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 313 A 299 A 299 514 313 60 59 1023.5136617703 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 -0.0258048475 0.000000 1.524432 0.000000 2.328695 2.324027 0.000000 1.100657 2.201581 3.206268 0.000000 1.108878 2.189393 2.919052 1.788752 0.000000 2.184840 1.108576 2.886982 2.406805 3.068788 0.000000 2.203899 1.100467 3.215606 2.811351 2.415350 1.791385 0.000000 1.447757 2.304150 1.372371 2.114519 2.117419 2.840014 3.237556 0.000000 2.308727 1.450319 1.375646 3.238987 2.853956 2.113618 2.118396 2.209648 0.000000 2.504342 3.691095 2.487884 2.805118 2.844365 4.171831 4.561396 1.436038 3.587572 0.000000 3.398492 4.355852 2.696042 3.694181 3.864325 4.712110 5.318665 2.082443 3.991750 1.096713 0.000000 2.681094 4.031003 3.345263 2.531241 3.053682 4.348503 4.875197 2.076407 4.272667 1.099976 1.780998 0.000000 2.956279 4.200696 2.984898 3.395336 2.877198 4.883606 4.900460 2.121213 4.024619 1.106469 1.786238 1.791043 0.000000 3.690074 2.492364 2.480206 4.538916 4.209923 2.786969 2.822522 3.575130 1.438610 4.910359 5.141463 5.631532 5.353634 0.000000 4.144128 2.906787 2.939620 4.809305 4.867967 2.769275 3.382198 3.963862 2.118779 5.276951 5.380645 5.903613 5.898510 1.106667 0.000000 4.379279 3.400107 2.704484 5.319011 4.786741 3.813159 3.727927 3.998313 2.085589 5.174677 5.266890 6.039963 5.495315 1.096410 1.786322 0.000000 4.053136 2.684538 3.351516 4.879021 4.412534 3.012256 2.567507 4.278015 2.078366 5.662088 6.033897 6.320917 6.022691 1.099968 1.793274 1.782400 0.000000 3.799162 3.790552 1.519974 4.615079 4.300056 4.238105 4.635087 2.582558 2.587086 3.106140 2.784610 4.103609 3.478747 3.096701 3.420465 2.797868 4.111868 0.000000 4.340580 4.675015 2.368228 5.024963 4.791424 5.100576 5.576064 2.939757 3.646029 2.873941 2.205930 3.857660 3.172793 4.295255 4.557590 3.989285 5.306750 1.209086 0.000000 4.684648 4.332902 2.368151 5.556517 5.165698 4.727111 5.048628 3.641607 2.944197 4.305835 3.973788 5.296275 4.626846 2.868706 3.137841 2.215289 3.863182 1.208745 2.094260 0.000000 6.118082 5.767558 5.664057 5.878093 7.226527 4.886463 6.658953 5.715466 5.833876 6.287861 5.991170 6.227412 7.378139 5.948182 5.066878 6.536728 6.664487 5.946643 6.247115 6.258944 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7.328245 6.464750 6.724855 6.554927 1.525015 2.517290 3.484258 2.766053 2.767181 0.000000 7.574111 7.267555 6.536666 7.507760 8.648825 6.555834 8.227290 6.820676 6.948211 7.189750 6.583680 7.299545 8.219882 6.893575 5.993774 7.175975 7.758819 6.297343 6.378983 6.407787 2.185183 2.766199 3.780891 2.559436 3.118271 1.099346 0.000000 7.396471 6.744038 6.368615 7.423242 8.471101 5.947184 7.562068 6.851651 6.433369 7.552506 7.119046 7.756419 8.566952 6.078671 5.043552 6.430082 6.791852 6.282580 6.688575 6.181946 2.185293 3.484059 4.342202 3.780376 3.779482 1.099382 1.782812 0.000000 8.225938 7.763044 7.534387 8.026941 9.332398 6.867976 8.606720 7.748343 7.685697 8.277899 7.841433 8.263743 9.354171 7.539632 6.535658 7.995915 8.234048 7.560661 7.809988 7.651778 2.152678 2.767289 3.779475 3.118344 2.557830 1.103980 1.782619 1.782771 0.000000 6.166573 5.580223 6.059145 5.867549 7.253080 4.545903 6.288330 6.104464 5.889760 6.905818 6.825500 6.802617 7.972481 5.886887 4.964545 6.645389 6.379849 6.612008 7.123464 6.865380 1.525104 2.517183 2.765541 3.483913 2.767996 2.517119 3.483864 2.765644 2.767643 0.000000 6.218952 5.387058 5.918917 6.084639 7.277139 4.369896 6.006760 6.181906 5.572437 7.147316 7.087027 7.189979 8.166470 5.320227 4.319140 6.057529 5.736565 6.435898 7.095083 6.514914 2.185280 3.483973 3.779988 4.341796 3.780258 2.765732 3.779823 2.558589 3.118839 1.099488 0.000000 5.494627 4.991412 5.778191 5.070089 6.552095 3.922920 5.648991 5.633817 5.547525 6.450990 6.527037 6.240234 7.498708 5.735028 4.944699 6.606482 6.148672 6.557848 7.087906 6.948220 2.185506 2.765028 2.557536 3.779470 3.117863 3.484137 4.342036 3.780693 3.779571 1.099599 1.784186 0.000000 7.186509 6.618882 7.158894 6.809115 8.264689 5.558845 7.278540 7.163826 6.981303 7.911078 7.813483 7.735840 8.989941 6.942624 5.994144 7.699432 7.387559 7.689041 8.161522 7.923450 2.153078 2.768367 3.118848 3.780576 2.560015 2.767244 3.779768 3.117607 2.558465 1.103991 1.782202 1.782190 0.000000 4.408471 4.133716 3.514758 4.465406 5.479031 3.547751 5.150947 3.730622 3.893067 4.383613 4.065386 4.596360 5.419525 4.179532 3.510090 4.658243 5.073235 3.741930 4.104018 4.159082 2.215922 3.047245 3.191438 3.189681 4.060300 3.046599 3.189002 3.189648 4.059754 3.047405 3.189959 3.191956 4.060546 0.000000 C9H21BIN2(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 0 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:2.9588,.5851,1.6175;2.5756,-.8892,1.5564;2.5883,-.0223,-.5999;2.3962,1.1445,2.3803;4.0407,.7159,1.8222;1.5277,-1.0443,1.8831;3.2279,-1.5324,2.1661;2.6228,1.0293,.2811;2.7182,-1.1738,.1415;2.7903,2.4052,-.0943;2.2135,2.6169,-1.0028;2.4126,3.0493,.7134;3.8487,2.6651,-.2855;2.3723,-2.4806,-.3509;1.2777,-2.6431,-.3642;2.7528,-2.6093,-1.3711;2.8347,-3.2434,.2927;2.4194,.0692,-2.1077;2.3623,1.1511,-2.6445;2.3518,-.9394,-2.7704;-2.9959,-.0159,.3479;-3.4015,1.3875,.7858;-2.7518,1.7677,1.5871;-3.3726,2.0992,-.0516;-4.4356,1.3566,1.1712;-3.8817,-.5182,-.7873;-3.8607,.1616,-1.651;-3.5794,-1.5191,-1.127;-4.9234,-.58,-.427;-3.0037,-.9856,1.5249;-2.6864,-1.9941,1.2232;-2.348,-.6434,2.3386;-4.031,-1.0568,1.9229;-.9199,.0933,-.4194; 0.9356479 0.2840363 0.2738210 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= 310 310 310 310 310 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -787.214765291171 -787.214765291 1 0.7529 5.969743933037e+02 -3.809117781778e+03 1.401440766261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572659982 LenY= 1572561572 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. 0.7529 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. 10266 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= 2.85D-14 1.00D-09 XBig12= 1.65D+02 5.16D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 1.34D+01 8.00D-01. 102 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 3.92D-01 1.37D-01. 102 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 7.20D-03 1.61D-02. 102 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 6.85D-05 1.62D-03. 102 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 6.68D-07 1.24D-04. 102 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 6.50D-09 7.22D-06. 43 vectors produced by pass 7 Test12= 2.85D-14 1.00D-09 XBig12= 5.08D-11 8.90D-07. 5 vectors produced by pass 8 Test12= 2.85D-14 1.00D-09 XBig12= 3.66D-13 4.88D-08. 3 vectors produced by pass 9 Test12= 2.85D-14 1.00D-09 XBig12= 3.17D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 765 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.447 3.444 150.647 -8.061 -1.185 161.071 182.710 1.396 161.203 -9.212 -1.370 172.452 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 H H H H N N C H H H C H H H B H H C C H H H C H H H C H H H I 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.00683 -0.00568 -0.00074 0.00162 0.00371 0.00342 0.00146 0.04844 0.05165 -0.00497 0.00105 0.00020 0.00206 -0.00341 0.00174 0.00099 0.00006 0.04568 -0.00629 -0.00632 0.01416 -0.00043 0.00008 0.00008 0.00059 -0.00107 0.00005 0.00005 0.00034 -0.00065 0.00007 0.00008 0.00052 0.00005 -7.67343 -6.38392 -0.83113 7.23392 16.56444 15.28296 6.54110 15.65156 16.68842 -5.58733 4.67715 0.89534 9.20148 -3.83356 7.79840 4.43702 0.27335 65.51799 -28.09907 -28.25735 15.91660 -0.48116 0.37208 0.34611 2.65624 -1.20061 0.21494 0.20629 1.49775 -0.73424 0.31022 0.35731 2.30736 0.04916 -2.73807 -2.27794 -0.29657 2.58124 5.91061 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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) 0 2-A -787.2147653 0.752898 0. 0.750007 2.539E-9 1.989E-6 0.2962218 0.3144972 -786.9002681 -786.8993239 -786.9715024 5.4939397,1.5447874,-7.0387271,-0.8091378,-5.6855123,-2.2746267 C01 [X(C9H21B1I1N2)] 0.369832 0.4917316 1.8671531 0.4306972 -0.0570185 -0.0651607 -0.1468387 0.0359828 0.232488 -0.1978073 0.0144375 0.5392738 0.3728522 -0.1365768 -0.0096767 -0.0060024 0.0612668 0.0462546 0.0100518 0.2382307 0.5233788 0.0242741 -0.2066674 -0.2090827 -0.1125466 1.0861261 -0.0660989 -0.5378302 -0.0655215 0.9435774 0.0249019 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-0.000000017 0.000000751 0.000000961 0.000000286 0.000000668 0.000000873 0.000000368 0.000000489 0.000002517 -0.000000318 -0.000000361 0.000000677 -0.000000640 -0.000000873 0.000000278 -0.000000399 -0.000000391 0.000000951 -0.000001485 -0.000002430 -0.000001633 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:-2.882,-.256,1.6972;-2.5011,1.1804,1.3571;-2.3277,-.1211,-.5605;-2.3837,-.6299,2.6046;-3.9768,-.3644,1.8357;-1.4852,1.4237,1.7282;-3.2052,1.9231,1.7614;-2.4324,-.9642,.5173;-2.5246,1.1576,-.0929;-2.5619,-2.3916,.4291;-1.9095,-2.7772,-.3637;-2.2513,-2.8428,1.383;-3.5993,-2.709,.2113;-2.1436,2.3386,-.8207;-1.0525,2.5185,-.7784;-2.4369,2.2413,-1.8726;-2.6618,3.2095,-.3932;-2.0315,-.5243,-1.9958;-1.9248,-1.6935,-2.285;-1.9121,.3233,-2.8492;3.1562,.1943,.8209;3.5291,-1.0762,1.5776;2.8154,-1.2933,2.3853;3.5739,-1.9487,.9103;4.5267,-.9423,2.031;4.1329,.4655,-.3185;4.1878,-.3811,-1.0176;3.8564,1.3657,-.8859;5.1401,.6246,.1046;3.0605,1.39,1.7626;2.7657,2.3052,1.2293;2.3397,1.2125,2.5739;4.0501,1.5659,2.2192;1.1531,-.1194,-.0731; Gaussian 16 26-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 C1[X(C9H21BIN2)] 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 0 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:-2.882,-.256,1.6972;-2.5011,1.1804,1.3571;-2.3277,-.1211,-.5605;-2.3837,-.6299,2.6046;-3.9768,-.3644,1.8357;-1.4852,1.4237,1.7282;-3.2052,1.9231,1.7614;-2.4324,-.9642,.5173;-2.5246,1.1576,-.0929;-2.5619,-2.3916,.4291;-1.9095,-2.7772,-.3637;-2.2513,-2.8428,1.383;-3.5993,-2.709,.2113;-2.1436,2.3386,-.8207;-1.0525,2.5185,-.7784;-2.4369,2.2413,-1.8726;-2.6618,3.2095,-.3932;-2.0315,-.5243,-1.9958;-1.9248,-1.6935,-2.285;-1.9121,.3233,-2.8492;3.1562,.1943,.8209;3.5291,-1.0762,1.5776;2.8154,-1.2933,2.3853;3.5739,-1.9487,.9103;4.5267,-.9423,2.031;4.1329,.4655,-.3185;4.1878,-.3811,-1.0176;3.8564,1.3657,-.8859;5.1401,.6246,.1046;3.0605,1.39,1.7626;2.7657,2.3052,1.2293;2.3397,1.2125,2.5739;4.0501,1.5659,2.2192;1.1531,-.1194,-.0731; chk=imidazolidine_a_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 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_a_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 806 A 716 A 716 1078 806 60 59 1023.5136617703 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 -0.0258048475 0.000000 1.524432 0.000000 2.328695 2.324027 0.000000 1.100657 2.201581 3.206268 0.000000 1.108878 2.189393 2.919052 1.788752 0.000000 2.184840 1.108576 2.886982 2.406805 3.068788 0.000000 2.203899 1.100467 3.215606 2.811351 2.415350 1.791385 0.000000 1.447757 2.304150 1.372371 2.114519 2.117419 2.840014 3.237556 0.000000 2.308727 1.450319 1.375646 3.238987 2.853956 2.113618 2.118396 2.209648 0.000000 2.504342 3.691095 2.487884 2.805118 2.844365 4.171831 4.561396 1.436038 3.587572 0.000000 3.398492 4.355852 2.696042 3.694181 3.864325 4.712110 5.318665 2.082443 3.991750 1.096713 0.000000 2.681094 4.031003 3.345263 2.531241 3.053682 4.348503 4.875197 2.076407 4.272667 1.099976 1.780998 0.000000 2.956279 4.200696 2.984898 3.395336 2.877198 4.883606 4.900460 2.121213 4.024619 1.106469 1.786238 1.791043 0.000000 3.690074 2.492364 2.480206 4.538916 4.209923 2.786969 2.822522 3.575130 1.438610 4.910359 5.141463 5.631532 5.353634 0.000000 4.144128 2.906787 2.939620 4.809305 4.867967 2.769275 3.382198 3.963862 2.118779 5.276951 5.380645 5.903613 5.898510 1.106667 0.000000 4.379279 3.400107 2.704484 5.319011 4.786741 3.813159 3.727927 3.998313 2.085589 5.174677 5.266890 6.039963 5.495315 1.096410 1.786322 0.000000 4.053136 2.684538 3.351516 4.879021 4.412534 3.012256 2.567507 4.278015 2.078366 5.662088 6.033897 6.320917 6.022691 1.099968 1.793274 1.782400 0.000000 3.799162 3.790552 1.519974 4.615079 4.300056 4.238105 4.635087 2.582558 2.587086 3.106140 2.784610 4.103609 3.478747 3.096701 3.420465 2.797868 4.111868 0.000000 4.340580 4.675015 2.368228 5.024963 4.791424 5.100576 5.576064 2.939757 3.646029 2.873941 2.205930 3.857660 3.172793 4.295255 4.557590 3.989285 5.306750 1.209086 0.000000 4.684648 4.332902 2.368151 5.556517 5.165698 4.727111 5.048628 3.641607 2.944197 4.305835 3.973788 5.296275 4.626846 2.868706 3.137841 2.215289 3.863182 1.208745 2.094260 0.000000 6.118082 5.767558 5.664057 5.878093 7.226527 4.886463 6.658953 5.715466 5.833876 6.287861 5.991170 6.227412 7.378139 5.948182 5.066878 6.536728 6.664487 5.946643 6.247115 6.258944 0.000000 6.464438 6.442290 6.307608 6.017907 7.544000 5.604921 7.374323 6.056034 6.665315 6.336337 6.019941 6.047396 7.439472 7.042119 6.282003 7.648722 7.783218 6.632764 6.711547 7.152746 1.525026 0.000000 5.831786 5.953215 6.041828 5.245854 6.877433 5.129231 6.854386 5.580031 6.376752 5.826503 5.664200 5.392260 6.919394 6.932556 6.284882 7.629564 7.615459 6.578575 6.666397 7.236223 2.185523 1.099506 0.000000 6.720412 6.848099 6.350844 6.332782 7.770507 6.134928 7.853214 6.099138 6.917146 6.170574 5.690085 5.912340 7.247154 7.353044 6.649208 7.837813 8.197030 6.472635 6.364789 7.027999 2.185160 1.099390 1.783475 0.000000 7.447929 7.372208 7.373866 6.941249 8.525406 6.467831 8.250243 7.121847 7.657716 7.410464 7.108157 7.069147 8.512573 7.961738 7.141271 8.594537 8.648086 7.707138 7.798310 8.177830 2.152771 1.103997 1.782534 1.782342 0.000000 7.334340 6.879524 6.491721 7.225712 8.431928 6.055571 7.765213 6.770916 6.697120 7.317272 6.857672 7.389024 8.375228 6.569227 5.595936 6.980783 7.328245 6.464750 6.724855 6.554927 1.525015 2.517290 3.484258 2.766053 2.767181 0.000000 7.574111 7.267555 6.536666 7.507760 8.648825 6.555834 8.227290 6.820676 6.948211 7.189750 6.583680 7.299545 8.219882 6.893575 5.993774 7.175975 7.758819 6.297343 6.378983 6.407787 2.185183 2.766199 3.780891 2.559436 3.118271 1.099346 0.000000 7.396471 6.744038 6.368615 7.423242 8.471101 5.947184 7.562068 6.851651 6.433369 7.552506 7.119046 7.756419 8.566952 6.078671 5.043552 6.430082 6.791852 6.282580 6.688575 6.181946 2.185293 3.484059 4.342202 3.780376 3.779482 1.099382 1.782812 0.000000 8.225938 7.763044 7.534387 8.026941 9.332398 6.867976 8.606720 7.748343 7.685697 8.277899 7.841433 8.263743 9.354171 7.539632 6.535658 7.995915 8.234048 7.560661 7.809988 7.651778 2.152678 2.767289 3.779475 3.118344 2.557830 1.103980 1.782619 1.782771 0.000000 6.166573 5.580223 6.059145 5.867549 7.253080 4.545903 6.288330 6.104464 5.889760 6.905818 6.825500 6.802617 7.972481 5.886887 4.964545 6.645389 6.379849 6.612008 7.123464 6.865380 1.525104 2.517183 2.765541 3.483913 2.767996 2.517119 3.483864 2.765644 2.767643 0.000000 6.218952 5.387058 5.918917 6.084639 7.277139 4.369896 6.006760 6.181906 5.572437 7.147316 7.087027 7.189979 8.166470 5.320227 4.319140 6.057529 5.736565 6.435898 7.095083 6.514914 2.185280 3.483973 3.779988 4.341796 3.780258 2.765732 3.779823 2.558589 3.118839 1.099488 0.000000 5.494627 4.991412 5.778191 5.070089 6.552095 3.922920 5.648991 5.633817 5.547525 6.450990 6.527037 6.240234 7.498708 5.735028 4.944699 6.606482 6.148672 6.557848 7.087906 6.948220 2.185506 2.765028 2.557536 3.779470 3.117863 3.484137 4.342036 3.780693 3.779571 1.099599 1.784186 0.000000 7.186509 6.618882 7.158894 6.809115 8.264689 5.558845 7.278540 7.163826 6.981303 7.911078 7.813483 7.735840 8.989941 6.942624 5.994144 7.699432 7.387559 7.689041 8.161522 7.923450 2.153078 2.768367 3.118848 3.780576 2.560015 2.767244 3.779768 3.117607 2.558465 1.103991 1.782202 1.782190 0.000000 4.408471 4.133716 3.514758 4.465406 5.479031 3.547751 5.150947 3.730622 3.893067 4.383613 4.065386 4.596360 5.419525 4.179532 3.510090 4.658243 5.073235 3.741930 4.104018 4.159082 2.215922 3.047245 3.191438 3.189681 4.060300 3.046599 3.189002 3.189648 4.059754 3.047405 3.189959 3.191956 4.060546 0.000000 C9H21BIN2(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 0 273.82517 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,26,30,21,34/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:34nCCC3HHHHNNCHHHCHHHBHHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s21;/rC:2.9588,.5851,1.6175;2.5756,-.8892,1.5564;2.5883,-.0223,-.5999;2.3962,1.1445,2.3803;4.0407,.7159,1.8222;1.5277,-1.0443,1.8831;3.2279,-1.5324,2.1661;2.6228,1.0293,.2811;2.7182,-1.1738,.1415;2.7903,2.4052,-.0943;2.2135,2.6169,-1.0028;2.4126,3.0493,.7134;3.8487,2.6651,-.2855;2.3723,-2.4806,-.3509;1.2777,-2.6431,-.3642;2.7528,-2.6093,-1.3711;2.8347,-3.2434,.2927;2.4194,.0692,-2.1077;2.3623,1.1511,-2.6445;2.3518,-.9394,-2.7704;-2.9959,-.0159,.3479;-3.4015,1.3875,.7858;-2.7518,1.7677,1.5871;-3.3726,2.0992,-.0516;-4.4356,1.3566,1.1712;-3.8817,-.5182,-.7873;-3.8607,.1616,-1.651;-3.5794,-1.5191,-1.127;-4.9234,-.58,-.427;-3.0037,-.9856,1.5249;-2.6864,-1.9941,1.2232;-2.348,-.6434,2.3386;-4.031,-1.0568,1.9229;-.9199,.0933,-.4194; 0.9356479 0.2840363 0.2738210 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= 787 787 787 787 787 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -787.495747883248 -787.558119480939 -0.062371597691 -787.751828086797 -0.193708605858 -787.752516614136 -0.000688527339 -787.752581552685 -0.000064938549 -787.752590418565 -0.000008865880 -787.752590820836 -0.000000402271 -787.752590922871 -0.000000102035 -787.752590932894 -0.000000010023 -787.752590935228 -0.000000002334 -787.752590935943 -0.000000000715 -787.752590936090 -0.000000000147 -787.752590936133 -0.000000000044 -787.752590936 13 0.7534 6.004517524260e+02 -3.813639528316e+03 1.401947328031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571547228 LenY= 1570896786 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. 0.7534 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 H H H H N N C H H H C H H H B H H C C H H H C H H H C H H H I 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.00501 -0.00424 -0.01941 0.00160 0.00376 0.00350 0.00144 0.02478 0.02881 -0.00310 0.00097 0.00019 0.00213 -0.00190 0.00181 0.00091 0.00004 0.00927 -0.00680 -0.00682 0.00868 -0.00018 0.00009 0.00008 0.00065 -0.00075 0.00005 0.00005 0.00035 -0.00034 0.00007 0.00009 0.00057 0.00018 -5.62813 -4.76980 -21.81702 7.13893 16.81530 15.64484 6.45426 8.00602 9.30910 -3.48473 4.32130 0.84597 9.52068 -2.13805 8.10208 4.08334 0.19540 13.29973 -30.38225 -30.48446 9.76057 -0.20370 0.39962 0.35452 2.88577 -0.84263 0.21994 0.21009 1.56161 -0.38583 0.31655 0.39092 2.53522 0.16459 -2.00826 -1.70198 -7.78486 2.54735 6.00012 5.58247 2.30304 2.85675 3.32172 -1.24344 1.54195 0.30186 3.39721 -0.76291 2.89102 1.45704 0.06972 4.74568 -10.84114 -10.87761 3.48281 -0.07269 0.14260 0.12650 1.02971 -0.30067 0.07848 0.07497 0.55722 -0.13767 0.11295 0.13949 0.90463 0.05873 -1.87734 -1.59103 -7.27738 2.38129 5.60898 5.21856 2.15291 2.67052 3.10518 -1.16238 1.44143 0.28219 3.17576 -0.71318 2.70256 1.36205 0.06518 4.43631 -10.13443 -10.16852 3.25578 -0.06795 0.13330 0.11826 0.96259 -0.28107 0.07337 0.07008 0.52090 -0.12870 0.10559 0.13040 0.84566 0.05490 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 -0.006231 -0.007963 0.265297 -0.003260 -0.000990 -0.001817 -0.002806 0.326003 0.311212 -0.006549 -0.004723 -0.003208 -0.002526 -0.006509 -0.002352 -0.004649 -0.003172 0.260384 0.000663 0.000412 0.028750 0.000488 0.000402 0.000619 0.000595 0.001249 0.001088 0.000952 0.000907 0.000240 0.000520 0.000433 0.000454 -0.001470 -0.002088 -0.002196 -0.139632 -0.002515 -0.002445 -0.002248 -0.002028 -0.171989 -0.155317 0.008418 0.008544 0.005465 0.004628 0.008945 0.004754 0.008282 0.005957 -0.139807 0.008402 0.002679 -0.017992 0.000328 -0.000160 0.000127 -0.000177 -0.000780 -0.000877 -0.000448 -0.000535 -0.000326 -0.000072 -0.000855 -0.000389 0.001486 0.008319 0.010159 -0.125666 0.005774 0.003435 0.004066 0.004834 -0.154013 -0.155895 -0.001869 -0.003821 -0.002258 -0.002102 -0.002435 -0.002402 -0.003633 -0.002785 -0.120577 -0.009064 -0.003091 -0.010758 -0.000816 -0.000242 -0.000746 -0.000418 -0.000469 -0.000211 -0.000504 -0.000372 0.000086 -0.000448 0.000421 -0.000065 -0.000016 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 -0.001408 -0.001444 -0.018754 0.000375 0.001019 0.001425 -0.000187 -0.026971 -0.043404 0.000719 -0.000993 -0.000319 0.004080 0.000895 0.004069 -0.000637 -0.000311 0.007076 -0.003397 0.001765 0.001550 -0.001163 -0.000322 -0.000662 -0.000368 0.000401 -0.000097 0.000649 0.000230 0.000520 0.000458 0.000058 0.000214 0.000868 0.003853 -0.002075 -0.046719 -0.000472 0.003839 -0.002684 0.001850 -0.080839 -0.006892 -0.000304 0.000078 0.000042 0.000543 0.001393 -0.000116 0.000151 -0.000013 -0.042840 -0.000718 -0.001211 -0.018040 -0.000663 -0.000598 -0.000271 -0.000471 0.000361 0.000380 0.000090 0.000102 -0.000889 -0.000602 -0.000640 -0.000585 0.003631 -0.000668 0.000820 0.001657 0.001629 0.000629 -0.001596 -0.002640 0.008671 -0.003971 0.001251 0.000270 0.003075 0.001651 -0.000037 -0.001911 0.001361 -0.001986 -0.001655 -0.022929 0.024571 -0.000560 0.000612 0.000626 -0.000032 0.000202 0.000231 -0.000017 0.000314 0.000097 -0.000899 -0.000571 -0.000341 -0.000337 0.000626 0.9495 0.2211 -0.2225 -0.1941 0.9714 0.1367 0.2464 -0.0866 0.9653 -0.0075 -0.0019 0.0094 -1.001 -0.255 1.256 -0.357 -0.091 0.448 -0.334 -0.085 0.419 1 C 13 0.9726 0.2104 0.099 -0.2006 0.9745 -0.1001 -0.1175 0.0775 0.99 -0.0085 -0.002 0.0105 -1.139 -0.266 1.405 -0.406 -0.095 0.501 -0.38 -0.089 0.469 2 C 13 0.0522 0.9972 0.0528 0.1141 -0.0585 0.9917 0.9921 -0.0457 -0.1168 -0.1405 -0.1311 0.2717 -18.857 -17.598 36.455 -6.729 -6.279 13.008 -6.29 -5.87 12.16 3 C 13 0.8494 -0.511 0.1322 0.5261 0.8397 -0.1346 -0.0422 0.1838 0.982 -0.0036 -0.0025 0.0061 -1.899 -1.356 3.254 -0.677 -0.484 1.161 -0.633 -0.452 1.086 4 H 1 0.7756 -0.5028 -0.3816 0.3811 0.855 -0.3519 0.5032 0.1275 0.8547 -0.0035 -0.0022 0.0058 -1.888 -1.2 3.089 -0.674 -0.428 1.102 -0.63 -0.4 1.03 5 H 1 0.7377 -0.6642 0.1209 0.5643 0.705 0.4295 -0.3705 -0.2486 0.8949 -0.0035 -0.0021 0.0056 -1.889 -1.11 2.999 -0.674 -0.396 1.07 -0.63 -0.37 1.0 6 H 1 0.7877 -0.5146 -0.3387 0.5828 0.8006 0.1389 0.1997 -0.3068 0.9306 -0.0035 -0.0026 0.0061 -1.857 -1.399 3.256 -0.662 -0.499 1.162 -0.619 -0.467 1.086 7 H 1 -0.0245 0.8927 -0.45 0.1691 0.4474 0.8782 0.9853 -0.0546 -0.1619 -0.1756 -0.1652 0.3408 -6.773 -6.37 13.143 -2.417 -2.273 4.69 -2.259 -2.125 4.384 8 N 14 0.083 0.8149 0.5736 -0.0414 -0.5723 0.819 0.9957 -0.0917 -0.0138 -0.1625 -0.1528 0.3153 -6.269 -5.892 12.161 -2.237 -2.102 4.339 -2.091 -1.965 4.056 9 N 14 0.9955 -0.0541 0.0781 -0.0838 -0.1133 0.99 0.0447 0.9921 0.1173 -0.0066 -0.002 0.0086 -0.887 -0.267 1.154 -0.317 -0.095 0.412 -0.296 -0.089 0.385 10 C 13 0.9921 0.0758 -0.0995 0.1008 -0.0136 0.9948 -0.0741 0.997 0.0212 -0.0048 -0.0038 0.0086 -2.564 -2.037 4.601 -0.915 -0.727 1.642 -0.855 -0.679 1.535 11 H 1 -0.5598 -0.2886 0.7768 0.8281 -0.1615 0.5368 -0.0294 0.9437 0.3294 -0.0034 -0.0031 0.0065 -1.831 -1.664 3.494 -0.653 -0.594 1.247 -0.611 -0.555 1.166 12 H 1 0.9008 -0.4243 0.0923 -0.1634 -0.1343 0.9774 0.4023 0.8955 0.1903 -0.0044 -0.0024 0.0068 -2.344 -1.291 3.635 -0.836 -0.461 1.297 -0.782 -0.431 1.212 13 H 1 0.9547 -0.0543 -0.2926 0.2919 -0.0206 0.9562 0.0579 0.9983 0.0038 -0.007 -0.002 0.009 -0.938 -0.27 1.207 -0.335 -0.096 0.431 -0.313 -0.09 0.403 14 C 13 0.8239 -0.4381 -0.3595 0.4058 0.0132 0.9139 0.3957 0.8988 -0.1887 -0.0045 -0.0025 0.0069 -2.383 -1.324 3.706 -0.85 -0.472 1.322 -0.795 -0.441 1.236 15 H 1 0.9724 0.0708 -0.2222 0.2284 -0.0976 0.9687 -0.0469 0.9927 0.1111 -0.0047 -0.0037 0.0085 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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)|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) GINC-BERON207 GRUFOR 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-787.7525909 S2=0.75339 S2-1=0. S2A=0.75001 RMSD=7.458e-09 Dipole=0.3920016,0.4933544,1.8445522 Quadrupole=5.4854132,1.3941689,-6.8795821,-0.8944593,-5.6398681,-2.2044838 PG=C01 [X(C9H21B1I1N2)] 0 -2.8820130899 -0.2559823142 1.6972094759 0 -2.5010591233 1.1803632873 1.3570924332 0 -2.3277316299 -0.121087511 -0.560532246 0 -2.3837382851 -0.6298503894 2.6046178426 0 -3.976847341 -0.3644332059 1.8357288421 0 -1.4851914482 1.4237366254 1.7282030487 0 -3.2052358667 1.9231420456 1.7613712803 0 -2.4323696565 -0.9641829717 0.5172637811 0 -2.5245535003 1.1575613259 -0.0928564802 0 -2.5618847902 -2.3916462996 0.429065771 0 -1.9094694761 -2.7772043245 -0.3637004274 0 -2.2512679918 -2.842809366 1.3829607618 0 -3.5992596783 -2.7089704077 0.2112784385 0 -2.1435986884 2.3385546827 -0.820679566 0 -1.052485711 2.5185432545 -0.7783978437 0 -2.4369424751 2.2412648922 -1.8726298716 0 -2.6618193425 3.2095322479 -0.3931571091 0 -2.0314987072 -0.5243291778 -1.9957898553 0 -1.9247594095 -1.6934545666 -2.2849972845 0 -1.9121349307 0.3233406055 -2.8491789849 0 3.156221905 0.1942624514 0.8208994883 0 3.5290626438 -1.0762062588 1.5776043797 0 2.815368486 -1.2933180939 2.385327201 0 3.5739331633 -1.9487390202 0.9102726348 0 4.526709061 -0.9423135856 2.0310171589 0 4.1328957334 0.465548125 -0.3184784884 0 4.1877512472 -0.3811196254 -1.0175530592 0 3.8563575099 1.3656667339 -0.8858891087 0 5.1400991704 0.6246082932 0.1046212238 0 3.0604563875 1.3900414212 1.762645302 0 2.765701575 2.305219977 1.229314457 0 2.3396687024 1.2125063173 2.5738563876 0 4.0500982086 1.5658904215 2.2192436244 0 1.1530670482 -0.1194226191 -0.0731272974