Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 58 59 314 (5D, 7F) def2SVP 96 96 C1[X(C11H18BN4)] C1[X(C11H18BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 198.95549999999997 0 2 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.7322,-1.3197,-1.0504;1.8708,-2.1005,-.8908;2.332,-2.3622,.3944;1.6386,-1.8347,1.4841;.4973,-1.0809,1.2491;.0581,-.8485,.0076;3.2262,-2.9699,.5487;.2951,-1.0992,-2.0237;2.3855,-2.4867,-1.7708;1.9669,-2.0114,2.5086;-.1111,-.6284,2.0354;-3.0226,.7327,1.1461;-3.4631,-.6589,-.8707;-3.9957,.4495,.0204;-3.4586,1.118,2.0876;-4.2237,-1.2719,-1.3913;-5.0017,.2165,.4048;-2.233,-.8995,-1.0249;-1.7777,.5351,1.054;-1.2823,.0151,-.2793;-4.1082,1.3675,-.589;-.9063,.9289,-1.014;2.7152,.705,1.1341;2.0076,2.0239,-.3771;.9244,2.7341,.2632;.3002,2.0863,.9064;1.332,3.5526,.8791;.2661,3.1694,-.5;3.0484,1.5453,.4925;3.9057,1.1975,-.1021;3.395,2.356,1.1529;1.8218,1.4243,-1.6008;2.7159,1.0149,-2.0795;1.0272,1.8283,-2.2297; /usr/local/CompChem/Gaussian/g16/g16 Output=30_TMA_p.log chk=30_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 14 14 11 1 1 1 14 12 1 1 1 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 2 2 3 1 1 1 2 0 1 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 18 19 19 20 22 22 22 23 24 24 24 25 25 25 29 29 32 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 19 14 16 18 17 21 20 20 26 22 26 28 34 29 25 29 32 26 27 28 30 31 33 34 1.3898 1.3401 1.0895 1.3903 1.0902 1.3952 1.0921 1.3878 1.0903 1.3372 1.0923 1.6202 1.5148 1.1067 1.2639 1.5186 1.107 1.2629 1.1018 1.1076 1.5153 1.5144 2.5972 1.2313 2.5462 2.5805 2.4547 1.1085 1.4449 1.4383 1.3753 1.1059 1.1024 1.0979 1.0998 1.1017 1.0937 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 12 13 13 17 13 12 12 20 6 6 6 18 18 19 20 20 20 26 26 28 25 25 29 24 24 24 26 26 27 19 19 22 22 23 23 23 24 24 30 24 24 33 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 32 32 32 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 19 19 16 18 18 13 17 21 17 21 21 20 20 26 26 18 19 22 19 22 22 26 28 34 28 34 34 29 32 32 26 27 28 27 28 28 22 25 25 25 24 30 31 30 31 31 33 34 34 32 121.2624 123.0237 115.6172 118.9279 119.5477 121.5227 119.0716 120.4651 120.4632 118.8056 121.5333 119.6573 121.4462 124.1303 114.423 120.4455 117.6304 121.9209 116.3715 123.3256 120.2972 116.0478 123.5307 120.4203 110.3146 111.5157 108.6139 111.7564 108.5259 105.9308 115.8486 116.1068 134.3321 83.8769 106.5246 107.3205 104.3962 115.7978 110.2408 111.7396 91.8355 131.6265 143.8969 40.5182 80.4292 54.7318 115.9881 120.4879 119.378 113.1374 109.5877 109.6496 108.5865 107.3486 108.4054 52.5754 146.5648 95.4578 93.8198 112.6241 107.9179 107.781 110.0289 110.1935 108.1553 116.2519 116.7343 118.7949 98.7744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 15 19 19 19 14 14 15 15 16 16 16 18 18 18 14 16 13 13 13 12 12 12 26 26 26 12 12 20 20 6 6 6 18 18 18 19 19 19 20 20 28 28 34 34 20 26 34 20 26 28 29 29 29 32 32 32 25 25 25 32 32 32 25 25 29 29 24 24 27 27 28 28 24 26 27 24 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 18 18 20 20 20 20 20 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 28 28 28 34 34 34 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 26 26 26 26 26 26 28 28 28 34 34 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 18 19 22 18 19 22 13 17 21 13 17 21 20 26 20 26 12 17 21 12 17 21 20 20 6 19 22 6 18 22 6 18 22 22 25 22 25 26 28 34 26 28 34 26 28 34 19 25 19 25 19 25 25 25 25 32 32 32 26 27 28 26 27 28 23 30 31 23 30 31 33 34 33 34 19 22 19 22 19 22 22 22 22 22 22 -1.7504 178.7126 -178.0153 2.4476 2.4413 -178.1961 178.9686 -1.6688 0.0403 -179.7904 179.5679 -0.2629 0.9504 -179.7561 -179.2189 0.0746 -0.307 179.9669 -179.6141 0.6598 -1.3945 179.2708 178.3565 -0.9782 60.5963 -174.7907 -56.0655 -120.051 4.562 123.2871 -151.3294 -26.5239 89.8418 27.8066 152.6121 -91.0222 1.2731 109.4944 -179.6234 -71.4021 151.733 27.0652 -89.3846 -27.8577 -152.5255 91.0247 -1.2551 179.1713 152.0019 32.7712 -95.3046 -151.6372 -32.8433 94.4886 71.4673 -169.7387 -42.4069 -98.5018 -78.8286 22.4232 42.0964 -72.4913 -80.98 3.718 173.453 164.9644 -110.3376 43.183 34.6944 119.3924 -27.8224 162.9169 142.3994 -26.8613 -172.3485 18.3907 40.1313 27.0056 -93.9285 -26.8404 53.0183 87.4306 -67.9516 53.378 172.2538 89.0219 -149.6484 -30.7727 70.4316 -169.1254 -49.9522 -86.8118 33.6312 152.8044 172.5949 24.408 -31.2018 -179.3887 -90.3923 -74.813 147.7151 163.2944 30.712 46.2913 77.91 -45.3654 -162.4871 -74.009 138.6397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 314 A 526 330 1087.3158047058 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 26 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00104 0.00124 0.00238 0.00429 0.00471 0.01034 0.01184 0.01351 0.01601 0.01669 0.01737 0.01773 0.01998 0.02131 0.02182 0.02204 0.02209 0.02219 0.02240 0.02341 0.02350 0.02447 0.02588 0.02775 0.02991 0.03262 0.04220 0.04912 0.05107 0.05634 0.06490 0.06759 0.07355 0.07366 0.07634 0.08077 0.09218 0.09635 0.09917 0.11136 0.11637 0.14243 0.15071 0.15658 0.15957 0.15979 0.15998 0.15999 0.16000 0.16007 0.16013 0.16068 0.16082 0.16180 0.19602 0.21427 0.21615 0.21937 0.22069 0.22541 0.23553 0.24193 0.25467 0.27869 0.28975 0.29075 0.29906 0.30345 0.30940 0.32859 0.32916 0.32927 0.32947 0.33443 0.33477 0.33503 0.33700 0.33981 0.34502 0.34574 0.34675 0.34782 0.34796 0.34918 0.38380 0.39819 0.43153 0.44190 0.47397 0.47607 0.48125 0.55380 0.56763 0.70737 0.78606 -5.01725872e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.62541 2.53073 2.05953 2.62692 2.05995 2.63654 2.06362 2.62207 2.06038 2.52743 2.06431 3.06499 2.86227 2.09136 2.38838 2.86970 2.09189 2.38650 2.08210 2.09299 2.86411 2.86216 4.89506 2.32763 4.93604 4.93482 5.06221 2.09523 2.73114 2.71772 2.59978 2.09003 2.08312 2.07452 2.07828 2.08173 2.06621 2.06273 2.11863 2.14499 2.01806 2.07505 2.08653 2.12153 2.07735 2.10307 2.10275 2.07425 2.12084 2.08799 2.11978 2.16671 1.99670 2.10030 2.05868 2.12419 2.03130 2.15223 2.09955 2.02552 2.15600 2.10164 1.92482 1.94657 1.89552 1.95091 1.89383 1.84918 2.02182 2.02662 2.38091 1.47717 1.85598 1.87081 1.83499 2.01994 1.92199 1.94754 1.55998 2.25063 2.36962 0.69353 1.31441 0.90376 2.02397 2.09932 2.08437 1.97527 1.91358 1.91381 1.89358 1.87313 1.89244 0.90592 2.58807 1.70717 1.71201 1.96497 1.88341 1.88204 1.92045 1.92290 1.88788 2.03238 2.03537 2.07534 1.78774 -0.03678 3.11791 -3.11696 0.03772 0.05023 -3.08580 3.13465 -0.00139 0.00078 -3.13602 3.12901 -0.00779 0.02100 -3.13548 -3.12539 0.00132 -0.00854 3.13589 -3.13553 0.00890 -0.02715 3.10868 3.11187 -0.03550 1.07141 -3.04137 -0.96693 -2.06455 0.10586 2.18030 -2.63903 -0.46045 1.57098 0.48703 2.66561 -1.58615 0.02222 1.96566 -3.13549 -1.19205 2.64665 0.47055 -1.56233 -0.48784 -2.66394 1.58637 -0.02206 3.12693 2.64878 0.57368 -1.65512 -2.64183 -0.57491 1.64113 1.20069 -3.01557 -0.79953 -1.73341 -1.38521 0.41098 0.75918 -1.23558 -1.30436 -0.04883 3.05489 2.98611 -2.04154 0.78667 0.71789 1.97343 -0.51109 2.81255 2.54679 -0.41274 -2.92037 0.40328 0.52403 0.41632 -1.61268 -0.43063 0.85083 1.48522 -1.17519 0.94144 3.01730 1.55647 -2.61008 -0.53422 1.22850 -2.95312 -0.87304 -1.50688 0.59470 2.67477 3.03156 0.43866 -0.53401 -3.12691 -1.69518 -1.42070 2.46013 2.73461 0.41865 0.69313 1.45820 -0.69390 -2.73613 -1.25127 2.45301 -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 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -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 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0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00009 -0.00006 -0.00004 -0.00011 -0.00005 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00011 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00009 -0.00000 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00004 -0.00001 0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00005 -0.00011 -0.00014 -0.00015 0.00000 0.00008 0.00004 0.00012 0.00008 0.00008 -0.00006 0.00010 0.00010 -0.00005 0.00010 0.00010 -0.00005 -0.00005 0.00001 -0.00006 0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00010 -0.00006 -0.00006 -0.00010 -0.00015 -0.00022 0.00005 0.00000 -0.00007 0.00027 0.00028 0.00027 0.00012 0.00013 0.00012 0.00001 -0.00008 0.00017 0.00008 -0.00009 -0.00004 -0.00005 -0.00000 -0.00001 0.00004 0.00002 -0.00005 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00014 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00006 -0.00002 0.00033 0.00003 0.00184 -0.00033 -0.00020 -0.00001 -0.00004 0.00004 -0.00007 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00005 0.00006 -0.00006 0.00004 -0.00004 0.00003 0.00008 0.00006 0.00033 0.00001 0.00005 0.00004 -0.00000 -0.00012 0.00003 -0.00026 -0.00040 0.00008 -0.00013 0.00003 0.00008 -0.00006 0.00013 -0.00005 -0.00001 0.00001 0.00009 -0.00002 -0.00006 -0.00002 -0.00021 -0.00082 -0.00064 0.00047 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00009 -0.00021 -0.00005 -0.00005 0.00003 0.00002 0.00006 0.00019 -0.00001 0.00012 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00017 -0.00006 -0.00019 0.00056 0.00059 0.00067 0.00069 0.00072 0.00080 -0.00027 -0.00034 -0.00038 -0.00029 -0.00036 -0.00040 0.00007 0.00080 0.00005 0.00078 0.00023 0.00031 0.00036 0.00030 0.00037 0.00043 -0.00009 -0.00002 -0.00010 -0.00017 -0.00011 0.00014 0.00018 0.00004 -0.00018 -0.00014 -0.00027 -0.00052 -0.00089 0.00002 -0.00035 -0.00011 -0.00023 -0.00039 -0.00008 -0.00020 -0.00036 -0.00000 -0.00013 -0.00028 -0.00004 0.00000 -0.00023 -0.00019 -0.00022 -0.00018 0.00046 0.00025 0.00014 0.00059 0.00018 0.00002 0.00069 0.00067 0.00071 0.00072 0.00070 0.00074 0.00043 0.00046 0.00045 0.00036 0.00039 0.00038 -0.00016 -0.00004 -0.00013 -0.00002 0.00044 0.00009 0.00045 0.00009 0.00051 0.00016 -0.00064 -0.00065 -0.00059 -0.00019 -0.00011 2.62541 2.53075 2.05952 2.62691 2.05995 2.63655 2.06362 2.62206 2.06038 2.52744 2.06431 3.06485 2.86225 2.09137 2.38838 2.86970 2.09190 2.38649 2.08211 2.09298 2.86418 2.86215 4.89539 2.32766 4.93789 4.93449 5.06201 2.09523 2.73109 2.71776 2.59972 2.09001 2.08314 2.07452 2.07828 2.08172 2.06622 2.06271 2.11863 2.14500 2.01806 2.07506 2.08652 2.12153 2.07735 2.10308 2.10275 2.07425 2.12085 2.08798 2.11979 2.16668 1.99671 2.10028 2.05869 2.12420 2.03129 2.15226 2.09954 2.02548 2.15606 2.10163 1.92487 1.94652 1.89558 1.95086 1.89387 1.84914 2.02185 2.02669 2.38097 1.47750 1.85599 1.87087 1.83503 2.01994 1.92187 1.94757 1.55972 2.25023 2.36970 0.69340 1.31444 0.90385 2.02391 2.09944 2.08431 1.97526 1.91359 1.91390 1.89356 1.87307 1.89242 0.90571 2.58725 1.70653 1.71248 1.96494 1.88344 1.88205 1.92045 1.92287 1.88789 2.03237 2.03542 2.07525 1.78753 -0.03682 3.11786 -3.11693 0.03775 0.05030 -3.08561 3.13464 -0.00127 0.00078 -3.13601 3.12902 -0.00778 0.02102 -3.13546 -3.12537 0.00134 -0.00855 3.13591 -3.13554 0.00891 -0.02718 3.10851 3.11181 -0.03568 1.07197 -3.04078 -0.96625 -2.06386 0.10658 2.18110 -2.63929 -0.46079 1.57060 0.48674 2.66525 -1.58655 0.02229 1.96646 -3.13544 -1.19127 2.64688 0.47086 -1.56196 -0.48754 -2.66357 1.58679 -0.02215 3.12691 2.64867 0.57351 -1.65523 -2.64170 -0.57473 1.64118 1.20051 -3.01571 -0.79981 -1.73394 -1.38611 0.41100 0.75884 -1.23569 -1.30459 -0.04921 3.05481 2.98591 -2.04189 0.78666 0.71776 1.97314 -0.51113 2.81256 2.54657 -0.41293 -2.92059 0.40310 0.52449 0.41657 -1.61254 -0.43003 0.85101 1.48524 -1.17450 0.94211 3.01801 1.55719 -2.60938 -0.53349 1.22893 -2.95266 -0.87259 -1.50652 0.59508 2.67515 3.03140 0.43861 -0.53414 -3.12693 -1.69474 -1.42062 2.46058 2.73470 0.41916 0.69328 1.45756 -0.69455 -2.73672 -1.25147 2.45290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001710 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.484832e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 18 19 19 20 22 22 22 23 24 24 24 25 25 25 29 29 32 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 19 14 16 18 17 21 20 20 26 22 26 28 34 29 25 29 32 26 27 28 30 31 33 34 1.3893 1.3392 1.0899 1.3901 1.0901 1.3952 1.092 1.3875 1.0903 1.3375 1.0924 1.6219 1.5146 1.1067 1.2639 1.5186 1.107 1.2629 1.1018 1.1076 1.5156 1.5146 2.5904 1.2317 2.612 2.6114 2.6788 1.1088 1.4453 1.4382 1.3757 1.106 1.1023 1.0978 1.0998 1.1016 1.0934 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 12 13 13 17 13 12 12 20 6 6 6 18 18 19 20 20 20 26 26 28 25 25 29 24 24 24 26 26 27 19 19 22 22 23 23 23 24 24 30 24 24 33 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 32 32 32 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 19 19 16 18 18 13 17 21 17 21 21 20 20 26 26 18 19 22 19 22 22 26 28 34 28 34 34 29 32 32 26 27 28 27 28 28 22 25 25 25 24 30 31 30 31 31 33 34 34 32 121.3887 122.8991 115.6263 118.8916 119.5494 121.5546 119.0234 120.4973 120.4787 118.846 121.5154 119.6332 121.4542 124.1433 114.4023 120.3381 117.9538 121.7072 116.385 123.3136 120.2954 116.0539 123.53 120.4149 110.2843 111.5305 108.6052 111.7792 108.5083 105.95 115.8415 116.1166 136.416 84.6357 106.3401 107.1896 105.1371 115.7341 110.1217 111.5857 89.3805 128.9515 135.7691 39.7361 75.3101 51.7818 115.965 120.282 119.4254 113.1744 109.6402 109.653 108.4942 107.3224 108.4285 51.9052 148.2853 97.8136 98.091 112.5844 107.9113 107.8328 110.0334 110.174 108.1678 116.447 116.618 118.9082 102.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 15 19 19 19 14 14 15 15 16 16 16 18 18 18 14 16 13 13 13 12 12 12 26 26 26 12 12 20 20 6 6 6 18 18 18 19 19 19 20 20 28 28 34 34 20 26 34 20 26 28 29 29 29 32 32 32 25 25 25 32 32 32 25 25 29 29 24 24 27 27 28 28 24 26 27 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 18 18 20 20 20 20 20 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 28 28 28 34 34 34 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 26 26 26 26 26 26 28 28 28 34 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 18 19 22 18 19 22 13 17 21 13 17 21 20 26 20 26 12 17 21 12 17 21 20 20 6 19 22 6 18 22 6 18 22 22 25 22 25 26 28 34 26 28 34 26 28 34 19 25 19 25 19 25 25 25 25 32 32 32 26 27 28 26 27 28 23 30 31 23 30 31 33 34 33 34 19 22 19 22 19 22 22 22 22 22 -2.1071 178.6432 -178.5888 2.1615 2.8781 -176.8035 179.6021 -0.0795 0.0449 -179.6805 179.2789 -0.4464 1.203 -179.6499 -179.0716 0.0755 -0.4892 179.6734 -179.6527 0.51 -1.5554 178.114 178.2968 -2.0338 61.3872 -174.2575 -55.4009 -118.2898 6.0655 124.9222 -151.2051 -26.3817 90.0106 27.9048 152.7282 -90.8796 1.273 112.624 -179.6505 -68.2995 151.6419 26.9608 -89.5147 -27.9513 -152.6325 90.8921 -1.264 179.1597 151.7638 32.8694 -94.8314 -151.3658 -32.9397 94.03 68.7943 -172.7796 -45.8099 -99.3174 -79.3669 23.5474 43.4978 -70.7936 -74.7345 -2.7975 175.0325 171.0916 -116.9714 45.0728 41.1319 113.069 -29.2834 161.1475 145.9205 -23.6485 -167.3246 23.1063 30.0249 23.8533 -92.3998 -24.673 48.7492 85.0971 -67.3336 53.9405 172.8785 89.1793 -149.5466 -30.6087 70.3877 -169.201 -50.0217 -86.3377 34.0735 153.2529 173.6953 25.1332 -30.5966 -179.1587 -97.1266 -81.4003 140.9553 156.6816 23.987 39.7134 83.5488 -39.7574 -156.7687 -71.6926 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0272752666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 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3.625537 2.649049 2.320460 3.571889 1.093391 0.000000 3.303740 4.078163 4.919985 5.084389 4.471899 3.588507 5.741620 3.026121 4.380725 5.987920 4.993469 5.562083 5.570722 5.938833 6.423049 6.436531 7.040587 4.627850 4.614084 3.663560 5.725535 2.678805 3.926241 2.104707 2.651674 3.232642 3.562678 2.310808 3.402610 3.636670 4.162554 1.091547 1.881718 0.000000 C11H18BN4(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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6408,-1.3993,-1.0255;1.7498,-2.2113,-.8238;2.2214,-2.3948,.4709;1.5665,-1.7594,1.5263;.4491,-.9842,1.2511;-.0019,-.8287,.0016;3.0943,-3.0234,.6589;.2032,-1.2283,-2.0089;2.2368,-2.6786,-1.6799;1.905,-1.8705,2.5567;-.1312,-.4539,2.0096;-3.0122,.9129,1.09;-3.5443,-.6416,-.7795;-4.0272,.5522,.0253;-3.4094,1.3871,2.0077;-4.3326,-1.2832,-1.2182;-5.0241,.3757,.4602;-2.3245,-.9196,-.9515;-1.7746,.6831,.9755;-1.3334,.0391,-.3223;-4.1424,1.4148,-.6598;-.9759,.8809,-1.1474;2.7599,.7469,1.2498;2.177,1.9241,-.4226;1.0497,2.6845,.0673;.381,2.0973,.724;1.4105,3.5612,.6297;.4476,3.039,-.7794;3.1457,1.5279,.5638;4.0448,1.1307,.0706;3.4435,2.3955,1.1738;2.0763,1.2118,-1.5953;2.9951,.7469,-1.963;1.336,1.5608,-2.3174; 0.7318886 0.3848195 0.3132024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 330 330 330 330 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H H H N C H H H C H H C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 0.00441 0.00421 -0.00009 0.00399 -0.00317 0.01235 -0.00008 0.00125 -0.00028 -0.00033 0.00017 0.00001 0.00041 -0.00012 -0.00000 -0.00002 0.00002 -0.00028 0.00043 0.00138 0.00005 -0.00002 0.00598 0.07940 -0.01174 0.00637 0.00237 0.00085 -0.00588 0.00128 0.00112 0.17958 -0.00481 -0.00687 4.95422 4.73153 -0.09700 4.48182 -3.56212 3.98897 -0.36120 5.59651 -1.24158 -1.46355 0.74687 0.00731 0.45914 -0.13079 -0.01849 -0.10335 0.07681 -0.08913 0.13960 1.98162 0.21682 -0.10933 26.72497 25.65395 -13.19741 28.48902 10.59203 3.79825 -6.60733 5.74014 5.00620 201.88033 -21.51175 -30.72260 1.76779 1.68833 -0.03461 1.59923 -1.27105 1.42336 -0.12888 1.99698 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0.000001851 0.000002353 -0.000003109 0.000001636 0.000001767 -0.000001950 -0.000001409 -0.000000949 -0.000001754 0.001796963 0.000331474 -0.000383923 -0.000005721 -0.000008328 0.000002253 -0.000001795 -0.000002368 0.000002316 0.001796963 0.000261581 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7541 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 open 1 1 1 -673.122129057760 -673.122130028091 -0.000000970331 -673.122130107871 -0.000000079780 -673.122130111356 -0.000000003485 -673.122130113748 -0.000000002392 -673.122130113968 -0.000000000220 -673.122130114091 -0.000000000123 -673.122130114122 -0.000000000031 -673.122130114140 -0.000000000018 -673.122130114139 0.000000000001 -673.122130114 10 0.7542 6.656574826716e+02 -3.729053941245e+03 1.305848033189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637794 LenY= 1572528453 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. 0.7542 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H H H N C H H H C H H C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 0.00315 0.00505 0.00042 0.00361 -0.00285 0.01294 -0.00011 0.00108 -0.00024 -0.00029 0.00016 -0.00001 0.00025 -0.00007 -0.00000 -0.00001 0.00001 0.00010 0.00088 0.00046 0.00002 0.00005 0.00595 0.08064 -0.01122 0.00623 0.00220 0.00086 -0.00543 0.00130 0.00108 0.17821 -0.00530 -0.00668 3.54567 5.67848 0.47077 4.06368 -3.20134 4.18193 -0.49178 4.84120 -1.09341 -1.27747 0.69527 -0.01049 0.28503 -0.07536 -0.00710 -0.05337 0.04522 0.03263 0.28469 0.65824 0.07723 0.20551 26.59561 26.05508 -12.61072 27.82995 9.82193 3.86339 -6.10587 5.83090 4.82982 200.34530 -23.70297 -29.87302 1.26518 2.02622 0.16798 1.45002 -1.14232 1.49222 -0.17548 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5.95720825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5807 -1.2457 1.5142 4.0823 -86.1399 -93.2357 -94.4516 -9.5590 0.9094 -0.4001 5.1359 -1.9600 -3.1759 -9.5590 0.9094 -0.4001 -8.3917 3.6410 6.8357 22.2876 -6.0436 13.0340 13.3474 -8.1920 4.5804 8.8968 -2930.0811 -1441.6509 -639.3733 -62.1419 4.9608 -50.1864 16.7974 0.3347 -1.6809 -733.9490 -635.5720 -342.3546 12.2153 14.9288 -26.8162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -673.1221301 0.754155 0. 0.750013 5.959E-9 7.723E-6 4.3106876,-1.915029,-2.3956586,-6.9361961,0.2317951,-0.1850177 C01 [X(C11H18B1N4)] 1.4300747 -0.4738962 0.5566936 0.000005957 -0.000002504 -0.000002848 -0.000001822 0.000001102 -0.000000254 0.000000929 -0.000000925 0.000002175 0.000001891 -0.000002249 -0.000000518 -0.000001845 0.000001964 -0.000000488 -0.000003611 0.000002910 -0.000001052 -0.000000196 -0.000000076 -0.000000672 -0.000000560 -0.000000020 0.000000399 -0.000000671 -0.000000954 -0.000000055 -0.000000129 0.000001259 0.000000508 0.000001641 -0.000001140 0.000000663 -0.000005388 -0.000003321 -0.000001758 0.000004848 0.000005302 -0.000004795 0.000008390 0.000003086 0.000002006 0.000000660 0.000001260 0.000000843 -0.000001785 -0.000000412 0.000001960 -0.000000947 -0.000001447 0.000002443 -0.000004801 -0.000004152 -0.000000558 -0.000011677 -0.000003314 -0.000010476 0.000011310 0.000002227 0.000019725 -0.000004642 -0.000001561 0.000000804 -0.000009929 0.000000254 -0.000008909 0.000000877 -0.000001395 -0.000003510 -0.000025395 -0.000004504 -0.000017308 -0.000000827 -0.000026524 -0.000025263 0.000028574 0.000010879 0.000021486 -0.000001955 0.000004826 0.000000017 0.000001942 0.000017474 0.000001180 0.000007758 -0.000002839 0.000005967 0.000002224 0.000003609 -0.000001544 -0.000004032 -0.000001873 -0.000001147 -0.000000970 0.000010695 0.000017973 -0.000000853 -0.000000572 -0.000000966 0.000005035 -0.000007066 0.000003972 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6739,-1.3141,-1.1145;1.8119,-2.0973,-.9675;2.3013,-2.3375,.3113;1.6347,-1.7861,1.4059;.4889,-1.0358,1.1833;.0215,-.8254,-.052;3.1969,-2.9451,.4569;.2218,-1.1029,-2.0834;2.3068,-2.4981,-1.8522;1.9862,-1.9437,2.4258;-.1023,-.5698,1.975;-3.0366,.7461,1.1555;-3.5323,-.7174,-.7958;-4.0484,.4113,.0793;-3.4414,1.1533,2.1016;-4.302,-1.36,-1.2647;-5.0346,.176,.5106;-2.3052,-.9426,-.9921;-1.793,.5663,1.0192;-1.3418,.0126,-.3164;-4.1993,1.3069,-.5547;-1.0209,.9118,-1.0946;2.739,.7718,1.2642;2.1008,2.021,-.3341;.9527,2.7128,.2063;.3105,2.0664,.8333;1.2884,3.5682,.8152;.3311,3.0937,-.6144;3.0915,1.6033,.6211;3.9991,1.2662,.0996;3.365,2.4448,1.2774;2.014,1.3734,-1.5448;2.9447,.9622,-1.945;1.2555,1.7368,-2.2405; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 96 C1[X(C11H18BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6739,-1.3141,-1.1145;1.8119,-2.0973,-.9675;2.3013,-2.3375,.3113;1.6347,-1.7861,1.4059;.4889,-1.0358,1.1833;.0215,-.8254,-.052;3.1969,-2.9451,.4569;.2218,-1.1029,-2.0834;2.3068,-2.4981,-1.8522;1.9862,-1.9437,2.4258;-.1023,-.5698,1.975;-3.0366,.7461,1.1555;-3.5323,-.7174,-.7958;-4.0484,.4113,.0793;-3.4414,1.1533,2.1016;-4.302,-1.36,-1.2647;-5.0346,.176,.5106;-2.3052,-.9426,-.9921;-1.793,.5663,1.0192;-1.3418,.0126,-.3164;-4.1993,1.3069,-.5547;-1.0209,.9118,-1.0946;2.739,.7718,1.2642;2.1008,2.021,-.3341;.9527,2.7128,.2063;.3105,2.0664,.8333;1.2884,3.5682,.8152;.3311,3.0937,-.6144;3.0915,1.6033,.6211;3.9991,1.2662,.0996;3.365,2.4448,1.2774;2.014,1.3734,-1.5448;2.9447,.9622,-1.945;1.2555,1.7368,-2.2405; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 14 14 11 1 1 1 14 12 1 1 1 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 2 2 3 1 1 1 2 0 1 1 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_TMA_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 18 19 19 20 22 22 22 23 24 24 24 25 25 25 29 29 32 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 19 14 16 18 17 21 20 20 26 22 26 28 34 29 25 29 32 26 27 28 30 31 33 34 1.3893 1.3392 1.0899 1.3901 1.0901 1.3952 1.092 1.3875 1.0903 1.3375 1.0924 1.6219 1.5146 1.1067 1.2639 1.5186 1.107 1.2629 1.1018 1.1076 1.5156 1.5146 2.5904 1.2317 2.612 2.6114 2.6788 1.1088 1.4453 1.4382 1.3757 1.106 1.1023 1.0978 1.0998 1.1016 1.0934 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 12 13 13 17 13 12 12 20 6 6 6 18 18 19 20 20 20 26 26 28 25 25 29 24 24 24 26 26 27 19 19 22 22 23 23 23 24 24 30 24 24 33 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 32 32 32 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 19 19 16 18 18 13 17 21 17 21 21 20 20 26 26 18 19 22 19 22 22 26 28 34 28 34 34 29 32 32 26 27 28 27 28 28 22 25 25 25 24 30 31 30 31 31 33 34 34 32 121.3887 122.8991 115.6263 118.8916 119.5494 121.5546 119.0234 120.4973 120.4787 118.846 121.5154 119.6332 121.4542 124.1433 114.4023 120.3381 117.9538 121.7072 116.385 123.3136 120.2954 116.0539 123.53 120.4149 110.2843 111.5305 108.6052 111.7792 108.5083 105.95 115.8415 116.1166 136.416 84.6357 106.3401 107.1896 105.1371 115.7341 110.1217 111.5857 89.3805 128.9515 135.7691 39.7361 75.3101 51.7818 115.965 120.282 119.4254 113.1744 109.6402 109.653 108.4942 107.3224 108.4285 51.9052 148.2853 97.8136 98.091 112.5844 107.9113 107.8328 110.0334 110.174 108.1678 116.447 116.618 118.9082 102.4299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 15 19 19 19 14 14 15 15 16 16 16 18 18 18 14 16 13 13 13 12 12 12 26 26 26 12 12 20 20 6 6 6 18 18 18 19 19 19 20 20 28 28 34 34 20 26 34 20 26 28 29 29 29 32 32 32 25 25 25 32 32 32 25 25 29 29 24 24 27 27 28 28 24 26 27 24 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 18 18 20 20 20 20 20 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 28 28 28 34 34 34 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 26 26 26 26 26 26 28 28 28 34 34 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 18 19 22 18 19 22 13 17 21 13 17 21 20 26 20 26 12 17 21 12 17 21 20 20 6 19 22 6 18 22 6 18 22 22 25 22 25 26 28 34 26 28 34 26 28 34 19 25 19 25 19 25 25 25 25 32 32 32 26 27 28 26 27 28 23 30 31 23 30 31 33 34 33 34 19 22 19 22 19 22 22 22 22 22 22 -2.1071 178.6432 -178.5888 2.1615 2.8781 -176.8035 179.6021 -0.0795 0.0449 -179.6805 179.2789 -0.4464 1.203 -179.6499 -179.0716 0.0755 -0.4892 179.6734 -179.6527 0.51 -1.5554 178.114 178.2968 -2.0338 61.3872 -174.2575 -55.4009 -118.2898 6.0655 124.9222 -151.2051 -26.3817 90.0106 27.9048 152.7282 -90.8796 1.273 112.624 -179.6505 -68.2995 151.6419 26.9608 -89.5147 -27.9513 -152.6325 90.8921 -1.264 179.1597 151.7638 32.8694 -94.8314 -151.3658 -32.9397 94.03 68.7943 -172.7796 -45.8099 -99.3174 -79.3669 23.5474 43.4978 -70.7936 -74.7345 -2.7975 175.0325 171.0916 -116.9714 45.0728 41.1319 113.069 -29.2834 161.1475 145.9205 -23.6485 -167.3246 23.1063 30.0249 23.8533 -92.3998 -24.673 48.7492 85.0971 -67.3336 53.9405 172.8785 89.1793 -149.5466 -30.6087 70.3877 -169.201 -50.0217 -86.3377 34.0735 153.2529 173.6953 25.1332 -30.5966 -179.1587 -97.1266 -81.4003 140.9553 156.6816 23.987 39.7134 83.5488 -39.7574 -156.7687 -71.6926 140.547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00048 0.00086 0.00114 0.00127 0.00178 0.00192 0.00233 0.00375 0.00532 0.00797 0.00993 0.01184 0.01330 0.01542 0.01646 0.01731 0.01823 0.02167 0.02189 0.02352 0.02504 0.02533 0.02633 0.02766 0.02830 0.03101 0.03335 0.03680 0.03771 0.04308 0.04425 0.04650 0.05209 0.06018 0.06111 0.06212 0.06586 0.07264 0.07798 0.08853 0.09046 0.10272 0.10716 0.11207 0.11534 0.11999 0.12207 0.12873 0.13098 0.13208 0.13793 0.14788 0.15607 0.16266 0.17089 0.17622 0.19031 0.19554 0.19829 0.20339 0.21087 0.22051 0.22214 0.23129 0.25037 0.27409 0.28080 0.29067 0.29279 0.29794 0.32126 0.32611 0.32646 0.32754 0.32955 0.33881 0.33980 0.34019 0.34610 0.34973 0.36170 0.36557 0.36692 0.36978 0.37058 0.37446 0.40111 0.44290 0.44689 0.45866 0.50858 0.53152 0.57415 0.66659 0.80086 Angle between quadratic step and forces= 70.93 degrees. 1 2 3 0.00251650 0.00000497 0.00000000 0.00000541 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.62541 2.53073 2.05953 2.62692 2.05995 2.63654 2.06362 2.62207 2.06038 2.52743 2.06431 3.06499 2.86227 2.09136 2.38838 2.86970 2.09189 2.38650 2.08210 2.09299 2.86411 2.86216 4.89506 2.32763 4.93604 4.93482 5.06221 2.09523 2.73114 2.71772 2.59978 2.09003 2.08312 2.07452 2.07828 2.08173 2.06621 2.06273 2.11863 2.14499 2.01806 2.07505 2.08653 2.12153 2.07735 2.10307 2.10275 2.07425 2.12084 2.08799 2.11978 2.16671 1.99670 2.10030 2.05868 2.12419 2.03130 2.15223 2.09955 2.02552 2.15600 2.10164 1.92482 1.94657 1.89552 1.95091 1.89383 1.84918 2.02182 2.02662 2.38091 1.47717 1.85598 1.87081 1.83499 2.01994 1.92199 1.94754 1.55998 2.25063 2.36962 0.69353 1.31441 0.90376 2.02397 2.09932 2.08437 1.97527 1.91358 1.91381 1.89358 1.87313 1.89244 0.90592 2.58807 1.70717 1.71201 1.96497 1.88341 1.88204 1.92045 1.92290 1.88788 2.03238 2.03537 2.07534 1.78774 -0.03678 3.11791 -3.11696 0.03772 0.05023 -3.08580 3.13465 -0.00139 0.00078 -3.13602 3.12901 -0.00779 0.02100 -3.13548 -3.12539 0.00132 -0.00854 3.13589 -3.13553 0.00890 -0.02715 3.10868 3.11187 -0.03550 1.07141 -3.04137 -0.96693 -2.06455 0.10586 2.18030 -2.63903 -0.46045 1.57098 0.48703 2.66561 -1.58615 0.02222 1.96566 -3.13549 -1.19205 2.64665 0.47055 -1.56233 -0.48784 -2.66394 1.58637 -0.02206 3.12693 2.64878 0.57368 -1.65512 -2.64183 -0.57491 1.64113 1.20069 -3.01557 -0.79953 -1.73341 -1.38521 0.41098 0.75918 -1.23558 -1.30436 -0.04883 3.05489 2.98611 -2.04154 0.78667 0.71789 1.97343 -0.51109 2.81255 2.54679 -0.41274 -2.92037 0.40328 0.52403 0.41632 -1.61268 -0.43063 0.85083 1.48522 -1.17519 0.94144 3.01730 1.55647 -2.61008 -0.53422 1.22850 -2.95312 -0.87304 -1.50688 0.59470 2.67477 3.03156 0.43866 -0.53401 -3.12691 -1.69518 -1.42070 2.46013 2.73461 0.41865 0.69313 1.45820 -0.69390 -2.73613 -1.25127 2.45301 -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 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00003 0.00003 -0.00000 -0.00005 -0.00000 0.00004 0.00000 -0.00004 0.00001 0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00010 0.00790 0.00004 0.01001 -0.00464 -0.00378 0.00002 -0.00010 0.00002 0.00005 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00001 0.00006 -0.00007 0.00011 -0.00009 0.00006 -0.00006 0.00004 0.00006 0.00187 0.00045 -0.00011 0.00006 0.00012 0.00008 -0.00017 0.00002 -0.00058 -0.00100 -0.00152 -0.00037 -0.00055 0.00085 -0.00002 0.00005 -0.00014 0.00004 0.00004 0.00015 -0.00024 0.00009 -0.00009 -0.00178 -0.00545 -0.00327 0.00425 0.00000 0.00003 0.00005 0.00002 -0.00006 -0.00002 -0.00003 0.00003 0.00000 0.00326 -0.00005 -0.00002 -0.00011 -0.00009 0.00003 -0.00046 0.00009 -0.00040 -0.00000 0.00003 -0.00002 0.00000 0.00007 -0.00002 0.00004 -0.00005 -0.00009 -0.00035 -0.00000 -0.00026 0.00005 0.00055 0.00028 0.00079 -0.00274 -0.00267 -0.00255 -0.00323 -0.00317 -0.00305 -0.00029 -0.00041 -0.00046 -0.00031 -0.00044 -0.00049 -0.00004 0.00256 -0.00007 0.00254 0.00033 0.00045 0.00053 0.00042 0.00053 0.00062 -0.00012 -0.00003 -0.00023 -0.00027 -0.00022 0.00040 0.00036 0.00021 -0.00215 -0.00219 -0.00234 -0.00097 0.00057 0.00072 0.00226 0.00176 0.00126 0.00094 0.00190 0.00139 0.00108 0.00191 0.00141 0.00110 -0.00092 0.00140 -0.00165 0.00068 0.00032 0.00264 0.00063 -0.00021 0.00188 -0.00188 -0.00253 -0.00199 0.00122 0.00097 0.00097 0.00090 0.00065 0.00065 0.00169 0.00173 0.00167 0.00196 0.00200 0.00194 0.00021 0.00020 -0.00009 -0.00010 -0.00336 -0.00268 -0.00326 -0.00258 -0.00308 -0.00240 -0.00074 -0.00094 -0.00066 0.00045 0.00046 -0.00007 -0.00001 0.00003 0.00003 -0.00000 -0.00005 -0.00000 0.00004 0.00000 -0.00004 0.00001 0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00010 0.00790 0.00003 0.01000 -0.00464 -0.00378 0.00002 -0.00010 0.00002 0.00005 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00005 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0.00108 0.00192 0.00141 0.00109 -0.00093 0.00140 -0.00165 0.00068 0.00031 0.00264 0.00063 -0.00021 0.00188 -0.00188 -0.00253 -0.00200 0.00122 0.00097 0.00097 0.00090 0.00065 0.00065 0.00169 0.00173 0.00167 0.00196 0.00200 0.00194 0.00021 0.00020 -0.00009 -0.00010 -0.00335 -0.00268 -0.00326 -0.00258 -0.00308 -0.00240 -0.00074 -0.00093 -0.00066 0.00045 0.00046 2.62534 2.53071 2.05956 2.62695 2.05994 2.63649 2.06362 2.62211 2.06039 2.52739 2.06432 3.06506 2.86225 2.09137 2.38838 2.86969 2.09189 2.38649 2.08211 2.09298 2.86415 2.86206 4.90296 2.32767 4.94605 4.93018 5.05843 2.09526 2.73104 2.71774 2.59984 2.09003 2.08316 2.07450 2.07830 2.08170 2.06621 2.06270 2.11869 2.14500 2.01799 2.07503 2.08654 2.12153 2.07732 2.10308 2.10277 2.07428 2.12084 2.08796 2.11976 2.16674 1.99668 2.10026 2.05867 2.12424 2.03126 2.15228 2.09953 2.02548 2.15605 2.10163 1.92489 1.94650 1.89562 1.95082 1.89389 1.84912 2.02186 2.02668 2.38278 1.47761 1.85588 1.87087 1.83511 2.02002 1.92182 1.94756 1.55940 2.24962 2.36809 0.69315 1.31386 0.90461 2.02396 2.09936 2.08423 1.97530 1.91362 1.91396 1.89334 1.87323 1.89234 0.90414 2.58262 1.70390 1.71626 1.96497 1.88343 1.88208 1.92046 1.92283 1.88786 2.03235 2.03540 2.07534 1.79100 -0.03682 3.11789 -3.11707 0.03764 0.05026 -3.08627 3.13473 -0.00179 0.00078 -3.13599 3.12898 -0.00779 0.02107 -3.13551 -3.12535 0.00127 -0.00863 3.13555 -3.13553 0.00864 -0.02710 3.10923 3.11214 -0.03471 1.06867 -3.04404 -0.96948 -2.06778 0.10270 2.17725 -2.63931 -0.46086 1.57052 0.48672 2.66517 -1.58663 0.02217 1.96822 -3.13556 -1.18951 2.64698 0.47100 -1.56179 -0.48743 -2.66341 1.58698 -0.02218 3.12690 2.64855 0.57341 -1.65534 -2.64143 -0.57455 1.64134 1.19854 -3.01777 -0.80188 -1.73439 -1.38465 0.41170 0.76144 -1.23382 -1.30311 -0.04788 3.05680 2.98751 -2.04046 0.78858 0.71930 1.97452 -0.51202 2.81396 2.54514 -0.41207 -2.92005 0.40592 0.52467 0.41611 -1.61080 -0.43250 0.84831 1.48323 -1.17397 0.94241 3.01827 1.55737 -2.60944 -0.53357 1.23018 -2.95139 -0.87137 -1.50492 0.59670 2.67671 3.03177 0.43886 -0.53410 -3.12701 -1.69853 -1.42338 2.45688 2.73203 0.41557 0.69072 1.45746 -0.69483 -2.73679 -1.25082 2.45347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.011963 0.002516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636741e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 314 A 314 526 330 59 58 1084.4532127404 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 -0.0269174700 0.000000 1.389305 0.000000 2.393484 1.390104 0.000000 2.738260 2.400188 1.395198 0.000000 2.321996 2.739177 2.395790 1.387539 0.000000 1.339203 2.379442 2.759781 2.377143 1.337459 0.000000 3.390449 2.160020 1.092022 2.164409 3.392169 3.851760 0.000000 1.089856 2.182385 3.403431 3.825957 3.278310 2.060036 4.324155 0.000000 2.147606 1.090077 2.169475 3.402019 3.828497 3.355792 2.514791 2.519335 0.000000 3.827861 3.401233 2.173865 1.090307 2.147107 3.354189 2.519052 4.914606 4.325725 0.000000 3.271291 3.828222 3.416095 2.195456 1.092387 2.046783 4.339507 4.106064 4.916193 2.540142 0.000000 4.813047 6.008364 6.222114 5.319318 3.950299 3.644084 7.278059 4.952457 6.937060 5.837537 3.318654 0.000000 4.260228 5.522167 6.154773 5.717210 4.493085 3.632322 7.198217 3.987445 6.195268 6.506617 4.411783 2.488984 0.000000 5.167452 6.460087 6.923078 6.235835 4.888764 4.255636 7.993963 5.020452 7.251459 6.889755 4.486471 1.514646 1.518582 0.000000 5.776483 6.898104 6.954882 5.906848 4.591610 4.532652 7.973105 6.002032 7.874475 6.257442 3.759705 1.106702 3.450023 2.238036 0.000000 4.978418 6.165450 6.858829 6.523622 5.389863 4.522053 7.855641 4.604530 6.731777 7.314532 5.362634 3.448826 1.106980 2.237896 4.288284 0.000000 6.119504 7.363945 7.757136 7.009302 5.694724 5.184874 8.803555 5.999514 8.162668 7.579763 5.198921 2.175552 2.182120 1.101799 2.454554 2.459145 0.000000 3.004709 4.276110 4.986466 4.688735 3.542317 2.512155 6.031868 2.757302 4.942664 5.576785 3.714219 2.828223 1.262879 2.453492 3.905740 2.058093 3.310381 0.000000 3.764913 4.902807 5.069202 4.175164 2.792956 2.525194 6.127467 4.058603 5.868891 4.749813 2.250071 1.263878 2.822595 2.448329 2.057519 3.901542 3.304379 2.566034 0.000000 2.541744 3.849941 4.380594 3.880826 2.588369 1.621921 5.472342 2.609949 4.687719 4.735231 2.669458 2.361500 2.358088 2.764234 3.399430 3.397945 3.787732 1.515623 1.514591 0.000000 5.561596 6.920567 7.502656 6.888062 5.521588 4.755424 8.591124 5.262169 7.647907 7.596717 5.167895 2.142728 2.144903 1.107561 2.766568 2.761682 1.763896 2.973061 2.969184 3.145971 0.000000 2.797762 4.134732 4.855075 4.536823 3.355787 2.278409 5.922253 2.565362 4.824383 5.439641 3.530059 3.025461 3.008342 3.285424 4.016569 3.994443 4.384905 2.258034 2.276797 1.231731 3.248038 0.000000 3.778074 3.751198 3.281362 2.789649 2.887330 3.415872 3.831034 4.588807 4.537724 3.047886 3.221424 5.776631 6.766784 6.899442 6.248514 7.779166 7.832697 5.785662 4.543242 4.441575 7.192666 4.440759 0.000000 3.710543 4.176733 4.410596 4.211707 3.774217 3.536245 5.146773 4.043446 4.771693 4.832062 4.110679 5.498851 6.280388 6.369836 6.115712 7.300251 7.418328 5.350627 4.371465 3.985717 6.344315 3.399120 2.126588 0.000000 4.247166 5.025251 5.228302 4.705676 3.901441 3.667760 6.091867 4.509630 5.764041 5.260836 3.875103 4.547913 5.734575 5.506743 5.033132 6.809126 6.509682 5.041088 3.578743 3.581815 5.394392 2.971782 2.842018 1.445255 0.000000 3.918452 4.778488 4.861138 4.113764 3.127003 3.038073 5.795587 4.308112 5.659670 4.628715 2.902366 3.612521 5.017011 4.723148 4.064411 6.117000 5.678749 4.385040 2.590355 2.875822 4.779337 2.612042 2.785529 2.137769 1.105994 0.000000 5.285708 5.962406 6.013107 5.397860 4.687360 4.654105 6.796625 5.599917 6.704637 5.784585 4.516870 5.175486 6.648327 6.244116 5.464203 7.737334 7.181936 6.043852 4.306774 4.565212 6.091422 4.004640 3.182077 2.091623 1.102342 1.792164 0.000000 4.449325 5.409638 5.851207 5.439910 4.506558 3.971281 6.769615 4.447629 6.058331 6.112039 4.507086 4.470476 5.429787 5.182306 5.037207 6.459437 6.210407 4.835778 3.683533 3.518633 4.870422 2.611395 3.836417 2.088327 1.097788 1.775214 1.784769 0.000000 4.167572 4.225591 4.031209 3.771761 3.748931 3.971991 4.552624 4.782593 4.853317 4.130349 4.093346 6.210775 7.160109 7.258953 6.713655 8.185455 8.251220 6.181324 5.009222 4.802470 7.390950 4.509304 1.108750 1.438156 2.444808 2.827233 2.673849 3.371535 0.000000 4.380553 4.151577 3.989249 4.075949 4.335365 4.496612 4.301876 4.964502 4.565447 4.445948 4.869235 7.133517 7.839524 8.092846 7.706024 8.812925 9.108558 6.768728 5.906331 5.501879 8.224625 5.172309 1.785738 2.088408 3.374105 3.845085 3.627607 4.159805 1.099777 0.000000 5.205031 5.299234 4.993498 4.572794 4.516069 4.862108 5.454570 5.810373 5.945256 4.741116 4.647138 6.624201 7.865663 7.779983 6.976657 8.928669 8.734283 6.983974 5.495450 5.532588 7.865714 5.216548 1.786321 2.091547 2.652860 3.109645 2.405758 3.633740 1.101603 1.782848 0.000000 3.033731 3.524186 4.159130 4.339609 3.946174 3.321564 4.904633 3.103841 3.894666 5.173901 4.543456 5.761349 5.974328 6.349427 6.565487 6.887783 7.439095 4.932006 4.660325 3.823888 6.292009 3.102618 2.962771 1.375747 2.446767 3.006201 3.303543 2.580134 2.430029 2.580001 3.307234 0.000000 3.320845 3.405820 4.048847 4.527422 4.450764 3.914608 4.593465 3.420238 3.519843 5.335453 5.195887 6.740609 6.789159 7.301003 7.562673 7.640080 8.385526 5.665538 5.602629 4.682812 7.286198 4.056098 3.221433 2.104296 3.414770 3.984603 4.141655 3.625537 2.649049 2.320460 3.571889 1.093391 0.000000 3.303740 4.078163 4.919985 5.084389 4.471899 3.588507 5.741620 3.026121 4.380725 5.987920 4.993469 5.562083 5.570722 5.938833 6.423049 6.436531 7.040587 4.627850 4.614084 3.663560 5.725535 2.678805 3.926241 2.104707 2.651674 3.232642 3.562678 2.310808 3.402610 3.636670 4.162554 1.091547 1.881718 0.000000 C11H18BN4(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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6408,-1.3993,-1.0255;1.7498,-2.2113,-.8238;2.2214,-2.3948,.4709;1.5665,-1.7594,1.5263;.4491,-.9842,1.2511;-.0019,-.8287,.0016;3.0943,-3.0234,.6589;.2032,-1.2283,-2.0089;2.2368,-2.6786,-1.6799;1.905,-1.8705,2.5567;-.1312,-.4539,2.0096;-3.0122,.9129,1.09;-3.5443,-.6416,-.7795;-4.0272,.5522,.0253;-3.4094,1.3871,2.0077;-4.3326,-1.2832,-1.2182;-5.0241,.3757,.4602;-2.3245,-.9196,-.9515;-1.7746,.6831,.9755;-1.3334,.0391,-.3223;-4.1424,1.4148,-.6598;-.9759,.8809,-1.1474;2.7599,.7469,1.2498;2.177,1.9241,-.4226;1.0497,2.6845,.0673;.381,2.0973,.724;1.4105,3.5612,.6297;.4476,3.039,-.7794;3.1457,1.5279,.5638;4.0448,1.1307,.0706;3.4435,2.3955,1.1738;2.0763,1.2118,-1.5953;2.9951,.7469,-1.963;1.336,1.5608,-2.3174; 0.7318886 0.3848195 0.3132024 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -673.122130114138 -673.122130114 1 0.7542 6.656574824994e+02 -3.729053942102e+03 1.305848034218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637794 LenY= 1572528453 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. 0.7542 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. 10238 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. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 1.64D+02 4.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 1.79D+01 9.68D-01. 102 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 4.25D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 7.28D-03 1.38D-02. 102 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 7.90D-05 1.05D-03. 102 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 8.66D-07 8.92D-05. 102 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 7.38D-09 6.38D-06. 59 vectors produced by pass 7 Test12= 2.99D-14 1.00D-09 XBig12= 5.70D-11 5.43D-07. 7 vectors produced by pass 8 Test12= 2.99D-14 1.00D-09 XBig12= 5.28D-13 7.75D-08. 3 vectors produced by pass 9 Test12= 2.99D-14 1.00D-09 XBig12= 6.00D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.30D-15 Solved reduced A of dimension 783 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.626 -16.983 150.226 0.391 3.713 144.526 191.057 -24.712 151.219 0.594 7.012 176.165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H H H N C H H H C H H C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 0.00315 0.00505 0.00042 0.00361 -0.00285 0.01294 -0.00011 0.00108 -0.00024 -0.00029 0.00016 -0.00001 0.00025 -0.00007 -0.00000 -0.00001 0.00001 0.00010 0.00088 0.00046 0.00002 0.00005 0.00595 0.08064 -0.01122 0.00623 0.00220 0.00086 -0.00543 0.00130 0.00108 0.17821 -0.00530 -0.00668 3.54548 5.67859 0.47066 4.06384 -3.20151 4.18202 -0.49175 4.84126 -1.09343 -1.27752 0.69532 -0.01049 0.28503 -0.07536 -0.00710 -0.05337 0.04522 0.03263 0.28469 0.65822 0.07724 0.20554 26.59562 26.05509 -12.61072 27.82996 9.82193 3.86340 -6.10588 5.83091 4.82981 200.34522 -23.70298 -29.87298 1.26511 2.02626 0.16794 1.45008 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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) 0 2-A -673.1221301 0.754155 0. 0.750013 1.742E-9 7.726E-6 0.2858058 0.3029458 -672.8191843 -672.8182402 -672.8839186 4.3106875,-1.9150286,-2.3956589,-6.9361945,0.231795,-0.1850176 C01 [X(C11H18B1N4)] 1.430075 -0.4738957 0.556693 0.3134784 0.1654394 0.1374914 0.1118319 0.6103342 -0.2738379 -0.2080057 -0.2779063 0.2255825 -0.0859699 0.1536525 -0.3305274 -0.0277083 -0.2907773 0.1975216 -0.0346903 0.2642351 -0.16879 0.1138499 -0.0875898 -0.0125416 -0.1524117 -0.0896382 0.0616983 -0.1186622 -0.2679556 0.2950154 -0.3072608 0.0163671 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AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6739,-1.3141,-1.1145;1.8119,-2.0973,-.9675;2.3013,-2.3375,.3113;1.6347,-1.7861,1.4059;.4889,-1.0358,1.1833;.0215,-.8254,-.052;3.1969,-2.9451,.4569;.2218,-1.1029,-2.0834;2.3068,-2.4981,-1.8522;1.9862,-1.9437,2.4258;-.1023,-.5698,1.975;-3.0366,.7461,1.1555;-3.5323,-.7174,-.7958;-4.0484,.4113,.0793;-3.4414,1.1533,2.1016;-4.302,-1.36,-1.2647;-5.0346,.176,.5106;-2.3052,-.9426,-.9921;-1.793,.5663,1.0192;-1.3418,.0126,-.3164;-4.1993,1.3069,-.5547;-1.0209,.9118,-1.0946;2.739,.7718,1.2642;2.1008,2.021,-.3341;.9527,2.7128,.2063;.3105,2.0664,.8333;1.2884,3.5682,.8152;.3311,3.0937,-.6144;3.0915,1.6033,.6211;3.9991,1.2662,.0996;3.365,2.4448,1.2774;2.014,1.3734,-1.5448;2.9447,.9622,-1.945;1.2555,1.7368,-2.2405; Gaussian 16 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H18BN4)] 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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6739,-1.3141,-1.1145;1.8119,-2.0973,-.9675;2.3013,-2.3375,.3113;1.6347,-1.7861,1.4059;.4889,-1.0358,1.1833;.0215,-.8254,-.052;3.1969,-2.9451,.4569;.2218,-1.1029,-2.0834;2.3068,-2.4981,-1.8522;1.9862,-1.9437,2.4258;-.1023,-.5698,1.975;-3.0366,.7461,1.1555;-3.5323,-.7174,-.7958;-4.0484,.4113,.0793;-3.4414,1.1533,2.1016;-4.302,-1.36,-1.2647;-5.0346,.176,.5106;-2.3052,-.9426,-.9921;-1.793,.5663,1.0192;-1.3418,.0126,-.3164;-4.1993,1.3069,-.5547;-1.0209,.9118,-1.0946;2.739,.7718,1.2642;2.1008,2.021,-.3341;.9527,2.7128,.2063;.3105,2.0664,.8333;1.2884,3.5682,.8152;.3311,3.0937,-.6144;3.0915,1.6033,.6211;3.9991,1.2662,.0996;3.365,2.4448,1.2774;2.014,1.3734,-1.5448;2.9447,.9622,-1.945;1.2555,1.7368,-2.2405; chk=30_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 14 14 11 1 1 1 14 12 1 1 1 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 2 2 3 1 1 1 2 0 1 1 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 846 A 748 A 748 1122 846 59 58 1084.4532127404 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 -0.0269174700 0.000000 1.389305 0.000000 2.393484 1.390104 0.000000 2.738260 2.400188 1.395198 0.000000 2.321996 2.739177 2.395790 1.387539 0.000000 1.339203 2.379442 2.759781 2.377143 1.337459 0.000000 3.390449 2.160020 1.092022 2.164409 3.392169 3.851760 0.000000 1.089856 2.182385 3.403431 3.825957 3.278310 2.060036 4.324155 0.000000 2.147606 1.090077 2.169475 3.402019 3.828497 3.355792 2.514791 2.519335 0.000000 3.827861 3.401233 2.173865 1.090307 2.147107 3.354189 2.519052 4.914606 4.325725 0.000000 3.271291 3.828222 3.416095 2.195456 1.092387 2.046783 4.339507 4.106064 4.916193 2.540142 0.000000 4.813047 6.008364 6.222114 5.319318 3.950299 3.644084 7.278059 4.952457 6.937060 5.837537 3.318654 0.000000 4.260228 5.522167 6.154773 5.717210 4.493085 3.632322 7.198217 3.987445 6.195268 6.506617 4.411783 2.488984 0.000000 5.167452 6.460087 6.923078 6.235835 4.888764 4.255636 7.993963 5.020452 7.251459 6.889755 4.486471 1.514646 1.518582 0.000000 5.776483 6.898104 6.954882 5.906848 4.591610 4.532652 7.973105 6.002032 7.874475 6.257442 3.759705 1.106702 3.450023 2.238036 0.000000 4.978418 6.165450 6.858829 6.523622 5.389863 4.522053 7.855641 4.604530 6.731777 7.314532 5.362634 3.448826 1.106980 2.237896 4.288284 0.000000 6.119504 7.363945 7.757136 7.009302 5.694724 5.184874 8.803555 5.999514 8.162668 7.579763 5.198921 2.175552 2.182120 1.101799 2.454554 2.459145 0.000000 3.004709 4.276110 4.986466 4.688735 3.542317 2.512155 6.031868 2.757302 4.942664 5.576785 3.714219 2.828223 1.262879 2.453492 3.905740 2.058093 3.310381 0.000000 3.764913 4.902807 5.069202 4.175164 2.792956 2.525194 6.127467 4.058603 5.868891 4.749813 2.250071 1.263878 2.822595 2.448329 2.057519 3.901542 3.304379 2.566034 0.000000 2.541744 3.849941 4.380594 3.880826 2.588369 1.621921 5.472342 2.609949 4.687719 4.735231 2.669458 2.361500 2.358088 2.764234 3.399430 3.397945 3.787732 1.515623 1.514591 0.000000 5.561596 6.920567 7.502656 6.888062 5.521588 4.755424 8.591124 5.262169 7.647907 7.596717 5.167895 2.142728 2.144903 1.107561 2.766568 2.761682 1.763896 2.973061 2.969184 3.145971 0.000000 2.797762 4.134732 4.855075 4.536823 3.355787 2.278409 5.922253 2.565362 4.824383 5.439641 3.530059 3.025461 3.008342 3.285424 4.016569 3.994443 4.384905 2.258034 2.276797 1.231731 3.248038 0.000000 3.778074 3.751198 3.281362 2.789649 2.887330 3.415872 3.831034 4.588807 4.537724 3.047886 3.221424 5.776631 6.766784 6.899442 6.248514 7.779166 7.832697 5.785662 4.543242 4.441575 7.192666 4.440759 0.000000 3.710543 4.176733 4.410596 4.211707 3.774217 3.536245 5.146773 4.043446 4.771693 4.832062 4.110679 5.498851 6.280388 6.369836 6.115712 7.300251 7.418328 5.350627 4.371465 3.985717 6.344315 3.399120 2.126588 0.000000 4.247166 5.025251 5.228302 4.705676 3.901441 3.667760 6.091867 4.509630 5.764041 5.260836 3.875103 4.547913 5.734575 5.506743 5.033132 6.809126 6.509682 5.041088 3.578743 3.581815 5.394392 2.971782 2.842018 1.445255 0.000000 3.918452 4.778488 4.861138 4.113764 3.127003 3.038073 5.795587 4.308112 5.659670 4.628715 2.902366 3.612521 5.017011 4.723148 4.064411 6.117000 5.678749 4.385040 2.590355 2.875822 4.779337 2.612042 2.785529 2.137769 1.105994 0.000000 5.285708 5.962406 6.013107 5.397860 4.687360 4.654105 6.796625 5.599917 6.704637 5.784585 4.516870 5.175486 6.648327 6.244116 5.464203 7.737334 7.181936 6.043852 4.306774 4.565212 6.091422 4.004640 3.182077 2.091623 1.102342 1.792164 0.000000 4.449325 5.409638 5.851207 5.439910 4.506558 3.971281 6.769615 4.447629 6.058331 6.112039 4.507086 4.470476 5.429787 5.182306 5.037207 6.459437 6.210407 4.835778 3.683533 3.518633 4.870422 2.611395 3.836417 2.088327 1.097788 1.775214 1.784769 0.000000 4.167572 4.225591 4.031209 3.771761 3.748931 3.971991 4.552624 4.782593 4.853317 4.130349 4.093346 6.210775 7.160109 7.258953 6.713655 8.185455 8.251220 6.181324 5.009222 4.802470 7.390950 4.509304 1.108750 1.438156 2.444808 2.827233 2.673849 3.371535 0.000000 4.380553 4.151577 3.989249 4.075949 4.335365 4.496612 4.301876 4.964502 4.565447 4.445948 4.869235 7.133517 7.839524 8.092846 7.706024 8.812925 9.108558 6.768728 5.906331 5.501879 8.224625 5.172309 1.785738 2.088408 3.374105 3.845085 3.627607 4.159805 1.099777 0.000000 5.205031 5.299234 4.993498 4.572794 4.516069 4.862108 5.454570 5.810373 5.945256 4.741116 4.647138 6.624201 7.865663 7.779983 6.976657 8.928669 8.734283 6.983974 5.495450 5.532588 7.865714 5.216548 1.786321 2.091547 2.652860 3.109645 2.405758 3.633740 1.101603 1.782848 0.000000 3.033731 3.524186 4.159130 4.339609 3.946174 3.321564 4.904633 3.103841 3.894666 5.173901 4.543456 5.761349 5.974328 6.349427 6.565487 6.887783 7.439095 4.932006 4.660325 3.823888 6.292009 3.102618 2.962771 1.375747 2.446767 3.006201 3.303543 2.580134 2.430029 2.580001 3.307234 0.000000 3.320845 3.405820 4.048847 4.527422 4.450764 3.914608 4.593465 3.420238 3.519843 5.335453 5.195887 6.740609 6.789159 7.301003 7.562673 7.640080 8.385526 5.665538 5.602629 4.682812 7.286198 4.056098 3.221433 2.104296 3.414770 3.984603 4.141655 3.625537 2.649049 2.320460 3.571889 1.093391 0.000000 3.303740 4.078163 4.919985 5.084389 4.471899 3.588507 5.741620 3.026121 4.380725 5.987920 4.993469 5.562083 5.570722 5.938833 6.423049 6.436531 7.040587 4.627850 4.614084 3.663560 5.725535 2.678805 3.926241 2.104707 2.651674 3.232642 3.562678 2.310808 3.402610 3.636670 4.162554 1.091547 1.881718 0.000000 C11H18BN4(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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;32,25,29,24/E:(2,3)(5,6)(7,8)(10,11);(2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2B4HHHNCHHHCHHC3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;s20;;;s24;s25;s25;s25;s23s24;s29;s29;s24;s32;s32;/rC:.6408,-1.3993,-1.0255;1.7498,-2.2113,-.8238;2.2214,-2.3948,.4709;1.5665,-1.7594,1.5263;.4491,-.9842,1.2511;-.0019,-.8287,.0016;3.0943,-3.0234,.6589;.2032,-1.2283,-2.0089;2.2368,-2.6786,-1.6799;1.905,-1.8705,2.5567;-.1312,-.4539,2.0096;-3.0122,.9129,1.09;-3.5443,-.6416,-.7795;-4.0272,.5522,.0253;-3.4094,1.3871,2.0077;-4.3326,-1.2832,-1.2182;-5.0241,.3757,.4602;-2.3245,-.9196,-.9515;-1.7746,.6831,.9755;-1.3334,.0391,-.3223;-4.1424,1.4148,-.6598;-.9759,.8809,-1.1474;2.7599,.7469,1.2498;2.177,1.9241,-.4226;1.0497,2.6845,.0673;.381,2.0973,.724;1.4105,3.5612,.6297;.4476,3.039,-.7794;3.1457,1.5279,.5638;4.0448,1.1307,.0706;3.4435,2.3955,1.1738;2.0763,1.2118,-1.5953;2.9951,.7469,-1.963;1.336,1.5608,-2.3174; 0.7318886 0.3848195 0.3132024 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 839 839 839 839 839 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -673.503118213998 -673.672993750230 -0.169875536232 -673.849122086076 -0.176128335847 -673.849393577384 -0.000271491308 -673.849443683029 -0.000050105645 -673.849455270654 -0.000011587625 -673.849456151971 -0.000000881316 -673.849456377359 -0.000000225388 -673.849456440393 -0.000000063034 -673.849456454667 -0.000000014274 -673.849456459459 -0.000000004792 -673.849456460857 -0.000000001398 -673.849456461274 -0.000000000417 -673.849456461404 -0.000000000129 -673.849456461495 -0.000000000091 -673.849456461540 -0.000000000045 -673.849456462 16 0.7549 6.700842755657e+02 -3.734860094279e+03 1.306500066981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571414306 LenY= 1570697744 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. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H H H N C H H H C H H C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 0.00385 0.00240 -0.00024 0.00135 -0.00125 0.00583 -0.00011 0.00101 -0.00024 -0.00027 0.00013 0.00002 0.00009 -0.00005 -0.00000 -0.00001 0.00001 0.00012 0.00078 0.00044 0.00002 0.00000 0.00629 0.03659 -0.00786 0.00668 0.00233 0.00079 -0.00285 0.00121 0.00112 0.08620 -0.00506 -0.00649 4.32563 2.70125 -0.27460 1.51500 -1.40712 1.88431 -0.50134 4.50304 -1.06230 -1.22130 0.60051 0.02636 0.09996 -0.06133 -0.01297 -0.06288 0.05315 0.03771 0.25091 0.63243 0.08785 0.01923 28.09325 11.82339 -8.84161 29.85616 10.39567 3.54084 -3.20078 5.39060 4.99003 96.90063 -22.63226 -28.99209 1.54349 0.96387 -0.09798 0.54059 -0.50210 0.67237 -0.17889 1.60680 -0.37906 -0.43579 0.21428 0.00941 0.03567 -0.02188 -0.00463 -0.02244 0.01896 0.01346 0.08953 0.22567 0.03135 0.00686 10.02437 4.21888 -3.15491 10.65342 3.70943 1.26346 -1.14212 1.92350 1.78057 34.57655 -8.07575 -10.34510 1.44288 0.90104 -0.09160 0.50535 -0.46937 0.62854 -0.16723 1.50205 -0.35435 -0.40738 0.20031 0.00879 0.03334 -0.02046 -0.00433 -0.02097 0.01773 0.01258 0.08369 0.21095 0.02930 0.00641 9.37090 3.94386 -2.94924 9.95894 3.46762 1.18110 -1.06767 1.79811 1.66449 32.32257 -7.54931 -9.67072 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 -0.001582 -0.005912 -0.003018 -0.001367 -0.001526 0.004619 -0.000630 -0.000134 -0.003164 -0.001748 -0.000380 0.001338 0.000347 0.001093 0.000730 0.000769 0.000684 0.003236 0.001943 0.003897 0.001125 0.008246 -0.004181 -0.080705 0.005513 0.002248 -0.003628 0.003913 0.005056 0.007319 -0.000121 -0.135495 0.029119 0.013837 -0.001993 0.017573 0.007622 0.009935 -0.004718 0.032901 0.001682 0.004117 0.004556 -0.000069 -0.001056 -0.000898 -0.000612 -0.000539 -0.000553 -0.000333 -0.000366 -0.000774 -0.001683 -0.001772 -0.000546 -0.004018 -0.003331 0.359821 -0.001298 -0.003841 0.004050 0.002241 -0.009215 -0.005239 -0.005015 0.427666 0.007949 -0.008789 0.003574 -0.011661 -0.004605 -0.008567 0.006244 -0.037520 -0.001052 -0.003983 -0.001391 0.001817 0.001437 -0.000439 0.000265 -0.000553 -0.000178 -0.000437 -0.000319 -0.002462 -0.000260 -0.002125 -0.000578 -0.004229 0.007512 -0.279116 -0.004215 0.001593 -0.000423 -0.006154 0.004159 -0.002080 0.005137 -0.292172 -0.037069 -0.005047 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 -0.004614 0.012825 0.006027 0.015096 -0.005091 0.059107 -0.001273 0.006942 -0.000582 0.000848 0.000849 -0.000015 0.000660 0.000156 -0.000069 0.000514 0.000073 0.001576 0.000543 0.001644 -0.000125 0.000271 -0.002055 0.462863 -0.009579 -0.003290 -0.004828 -0.008815 -0.003814 -0.002571 0.002691 0.473892 -0.021076 0.000244 0.002567 -0.001625 -0.001109 -0.002657 -0.000204 -0.013626 0.000854 0.001307 -0.000858 0.000901 -0.001549 -0.000906 -0.000275 -0.000299 -0.000724 0.000104 -0.000251 0.000353 -0.001234 -0.001927 -0.000121 -0.000915 0.005519 -0.161907 -0.006364 -0.006678 -0.003675 -0.001534 0.015852 0.008199 0.007704 -0.176631 -0.034775 0.038901 0.003635 -0.004809 -0.004360 -0.005829 -0.002114 -0.016459 -0.001618 0.001534 0.001342 -0.002014 -0.001524 0.000185 -0.001332 0.000011 0.000053 0.000014 -0.000009 0.000911 -0.000032 -0.001291 0.000015 -0.000203 -0.003598 -0.252460 0.008756 0.003119 0.006663 0.001895 0.002215 -0.001343 0.002634 -0.313664 -0.000718 -0.034032 0.6307 0.6903 -0.3544 0.7732 -0.5977 0.2118 0.0656 0.4076 0.9108 -0.0081 0.0027 0.0054 -1.084 0.361 0.723 -0.387 0.129 0.258 -0.361 0.12 0.241 1 C 13 -0.3166 0.2793 0.9065 0.8614 -0.3156 0.3981 0.3973 0.9069 -0.1406 -0.0126 -0.0114 0.0239 -1.687 -1.525 3.212 -0.602 -0.544 1.146 -0.563 -0.509 1.071 2 C 13 -0.5515 0.451 0.7018 0.7397 -0.1245 0.6613 0.3856 0.8838 -0.2649 -0.0065 -0.005 0.0116 -0.877 -0.674 1.551 -0.313 -0.241 0.553 -0.292 -0.225 0.517 3 C 13 0.7042 -0.5832 -0.405 0.4464 -0.08 0.8912 0.5521 0.8084 -0.204 -0.0123 -0.0094 0.0217 -1.656 -1.258 2.914 -0.591 -0.449 1.04 -0.552 -0.42 0.972 4 C 13 0.5776 0.8071 0.1222 0.8076 -0.5433 -0.2295 0.1188 -0.2312 0.9656 -0.0087 0.002 0.0067 -1.165 0.263 0.902 -0.416 0.094 0.322 -0.389 0.088 0.301 5 C 13 0.748 -0.4902 0.4474 -0.2603 0.4034 0.8772 0.6105 0.7726 -0.1741 -0.0423 -0.041 0.0833 -1.63 -1.583 3.213 -0.582 -0.565 1.147 -0.544 -0.528 1.072 6 N 14 -0.3126 0.2979 0.902 0.8702 0.4705 0.1462 -0.3809 0.8306 -0.4063 -0.0019 -0.0012 0.0031 -1.004 -0.627 1.631 -0.358 -0.224 0.582 -0.335 -0.209 0.544 7 H 1 0.8076 -0.5743 -0.1339 0.022 -0.1976 0.98 0.5893 0.7944 0.147 -0.0053 -0.0043 0.0096 -2.821 -2.275 5.096 -1.007 -0.812 1.818 -0.941 -0.759 1.7 8 H 1 0.9281 0.005 0.3723 -0.3605 -0.2383 0.9018 -0.0932 0.9712 0.2193 -0.0035 -0.0014 0.0049 -1.874 -0.749 2.622 -0.669 -0.267 0.936 -0.625 -0.25 0.875 9 H 1 0.7642 -0.5218 -0.379 0.6414 0.6761 0.3625 0.0671 -0.5201 0.8515 -0.0028 -3.0E-4 0.0031 -1.48 -0.184 1.664 -0.528 -0.066 0.594 -0.494 -0.061 0.555 10 H 1 -0.1616 0.9202 0.3564 0.8751 -0.0333 0.4827 -0.4561 -0.39 0.8 -0.0018 -0.0013 0.0031 -0.958 -0.676 1.634 -0.342 -0.241 0.583 -0.32 -0.226 0.545 11 H 1 -0.216 0.787 -0.5779 0.3251 0.6161 0.7175 0.9207 -0.0329 -0.3889 -0.001 -7.0E-4 0.0017 -0.138 -0.093 0.231 -0.049 -0.033 0.082 -0.046 -0.031 0.077 12 C 13 -0.1957 0.818 0.5409 0.8633 -0.118 0.4907 -0.4652 -0.563 0.6831 -0.0017 1.0E-4 0.0015 -0.221 0.013 0.208 -0.079 0.005 0.074 -0.074 0.004 0.069 13 C 13 0.1923 -0.4606 0.8665 0.0017 0.8831 0.4691 0.9813 0.0888 -0.1706 -6.0E-4 -5.0E-4 0.0012 -0.084 -0.072 0.156 -0.03 -0.026 0.055 -0.028 -0.024 0.052 14 C 13 0.4191 -0.4268 0.8014 0.2471 0.9029 0.3517 0.8737 -0.0506 -0.4839 -6.0E-4 -6.0E-4 0.0011 -0.312 -0.294 0.606 -0.111 -0.105 0.216 -0.104 -0.098 0.202 15 H 1 -0.3707 0.8955 0.2462 0.0256 -0.2551 0.9666 0.9284 0.3647 0.0716 -5.0E-4 -4.0E-4 0.001 -0.289 -0.233 0.523 -0.103 -0.083 0.186 -0.096 -0.078 0.174 16 H 1 0.2292 -0.5237 0.8205 0.0662 0.8493 0.5237 0.9711 0.0657 -0.2293 -4.0E-4 -4.0E-4 7.0E-4 -0.204 -0.195 0.399 -0.073 -0.07 0.142 -0.068 -0.065 0.133 17 H 1 0.06 -0.4341 0.8989 -0.3487 0.8346 0.4263 0.9353 0.3391 0.1013 -0.0029 -0.001 0.0038 -0.111 -0.037 0.148 -0.04 -0.013 0.053 -0.037 -0.012 0.049 18 N 14 -0.185 0.9741 -0.1298 0.3737 0.1919 0.9075 0.9089 0.1193 -0.3995 -0.0018 -8.0E-4 0.0026 -0.069 -0.03 0.099 -0.025 -0.011 0.035 -0.023 -0.01 0.033 19 N 14 0.077 0.5985 0.7974 -0.3988 0.7515 -0.5255 0.9138 0.2776 -0.2965 -0.0033 -0.0017 0.005 -0.562 -0.298 0.86 -0.2 -0.106 0.307 -0.187 -0.099 0.287 20 B 11 0.0565 -0.1805 0.9819 0.0854 0.9808 0.1754 0.9947 -0.074 -0.0709 -6.0E-4 -6.0E-4 0.0011 -0.314 -0.296 0.61 -0.112 -0.106 0.218 -0.105 -0.099 0.203 21 H 1 0.055 0.4492 0.8917 -0.0534 0.8931 -0.4466 0.9971 0.0231 -0.0731 -0.0044 -0.0039 0.0083 -2.341 -2.098 4.439 -0.835 -0.749 1.584 -0.781 -0.7 1.481 22 H 1 0.9197 0.2588 -0.2951 -0.1482 0.9252 0.3493 0.3635 -0.2775 0.8893 -0.0065 -0.0044 0.0109 -3.484 -2.326 5.811 -1.243 -0.83 2.073 -1.162 -0.776 1.938 23 H 1 0.8514 -0.438 0.2884 -0.1102 0.3882 0.915 0.5127 0.8108 -0.2822 -0.3737 -0.3667 0.7404 -14.412 -14.143 28.555 -5.142 -5.047 10.189 -4.807 -4.718 9.525 24 N 14 0.1313 0.7024 -0.6996 0.7037 0.431 0.5648 0.6983 -0.5665 -0.4376 -0.0118 -0.0055 0.0173 -1.585 -0.733 2.318 -0.566 -0.262 0.827 -0.529 -0.244 0.773 25 C 13 0.2355 0.9507 -0.2016 0.6856 -0.0156 0.7278 0.6888 -0.3096 -0.6555 -0.0053 -0.0048 0.0101 -2.837 -2.543 5.38 -1.012 -0.907 1.92 -0.946 -0.848 1.794 26 H 1 0.9138 0.2034 0.3517 -0.1531 -0.6294 0.7619 -0.3763 0.75 0.544 -0.0061 -0.0052 0.0113 -3.264 -2.769 6.032 -1.165 -0.988 2.153 -1.089 -0.924 2.012 27 H 1 -0.1789 -0.3724 0.9107 0.6578 0.6431 0.3922 0.7317 -0.6692 -0.1299 -0.0066 -0.0056 0.0122 -3.536 -2.998 6.535 -1.262 -1.07 2.332 -1.18 -1.0 2.18 28 H 1 0.5613 0.6209 -0.5472 -0.4077 0.7828 0.4701 0.7202 -0.0408 0.6925 -0.0146 -0.0059 0.0205 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3.76270 3.77002 3.77564 3.78837 3.79778 3.80817 3.81642 3.82981 3.83600 3.84351 3.84859 3.86188 3.87810 3.88381 3.89424 3.89997 3.90784 3.91440 3.91626 3.92758 3.94167 3.94967 3.95602 3.95836 3.96099 3.96923 3.98278 3.99133 3.99883 4.00015 4.02101 4.02347 4.02798 4.04407 4.05338 4.05966 4.06881 4.07639 4.07985 4.08721 4.09129 4.10240 4.10960 4.12435 4.13128 4.13909 4.14591 4.16201 4.16354 4.16861 4.18117 4.19634 4.19849 4.22585 4.22915 4.23505 4.23735 4.24616 4.25664 4.25998 4.26802 4.27079 4.28560 4.29270 4.29443 4.30079 4.32280 4.32857 4.33465 4.34341 4.35577 4.36623 4.36999 4.37586 4.37860 4.38974 4.40371 4.40985 4.42711 4.43421 4.44362 4.46080 4.46881 4.47145 4.48350 4.49176 4.50574 4.51769 4.51921 4.53462 4.55920 4.57975 4.58557 4.60663 4.61603 4.62194 4.63503 4.65386 4.66898 4.67978 4.69373 4.70489 4.71958 4.73182 4.74911 4.75635 4.77093 4.78285 4.78606 4.79331 4.80095 4.81101 4.82645 4.83324 4.83775 4.85016 4.85683 4.88218 4.91841 4.93035 4.94251 4.95138 4.96673 4.97654 5.00417 5.01081 5.01387 5.01845 5.02602 5.02816 5.03545 5.04599 5.04844 5.06275 5.07827 5.09459 5.10984 5.11270 5.12104 5.12920 5.14418 5.15040 5.15481 5.15876 5.18089 5.19179 5.20546 5.22588 5.22990 5.24281 5.25563 5.26167 5.26823 5.27505 5.29081 5.30141 5.31133 5.32497 5.33458 5.33758 5.34808 5.36503 5.36585 5.37623 5.37866 5.40277 5.40813 5.41421 5.42682 5.42949 5.44182 5.45290 5.46306 5.46666 5.48830 5.49560 5.50222 5.51841 5.52329 5.52673 5.55277 5.56163 5.56801 5.57336 5.58965 5.60463 5.61868 5.63031 5.64653 5.65171 5.71163 5.72346 5.74195 5.74282 5.75129 5.75700 5.77214 5.79037 5.79427 5.79627 5.81799 5.84402 5.85125 5.87944 5.88719 5.95357 6.02592 6.06695 6.07555 6.11786 6.15935 6.20622 6.23989 6.24571 6.25644 6.30508 6.32513 6.82970 16.06774 23.08952 23.24267 23.27860 23.34637 23.40155 23.42605 23.51540 23.54253 23.68210 23.75957 23.88045 32.58850 32.71286 33.03695 33.07544 2-A. 3.3390 -1.1801 1.5639 3.8713 -85.7523 -94.2143 -95.2483 -10.0469 0.9332 -0.3341 5.9860 -2.4760 -3.5100 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-673.8494565 S2=0.754927 S2-1=0. S2A=0.750017 RMSD=5.402e-09 Dipole=1.3343383,-0.4525539,0.5783881 Quadrupole=4.9665809,-2.3277559,-2.638825,-7.2627375,0.2209489,-0.1416715 PG=C01 [X(C11H18B1N4)] 0 0.6738982231 -1.3141466186 -1.1145214241 0 1.8119380311 -2.0973487313 -0.967455835 0 2.3013115905 -2.3375393762 0.3112979091 0 1.6346587799 -1.7860836765 1.4058517147 0 0.488884505 -1.0357950091 1.1832939672 0 0.021455106 -0.8253757275 -0.0520317204 0 3.1969415509 -2.9451287959 0.4568764226 0 0.2218069344 -1.1029198372 -2.0834292397 0 2.3067642053 -2.4981053746 -1.8522205711 0 1.9861948389 -1.9436657695 2.4258318131 0 -0.1022532528 -0.5698301341 1.9749647001 0 -3.0365878397 0.7460964901 1.1555260009 0 -3.5322639411 -0.7173610848 -0.7957916571 0 -4.0484024627 0.4113345102 0.0792734689 0 -3.441416097 1.1533474004 2.1015965367 0 -4.3020438072 -1.3600114764 -1.2646670505 0 -5.0345960212 0.1760062245 0.5105539903 0 -2.3052384226 -0.9426310103 -0.9920705533 0 -1.7930138739 0.5662742696 1.0192379533 0 -1.3418463909 0.0125753598 -0.3163712359 0 -4.1993138879 1.3068747911 -0.5547015567 0 -1.0209277379 0.9117561727 -1.0946042753 0 2.7389633095 0.771765227 1.2642017165 0 2.1008247322 2.0209684617 -0.3341245762 0 0.9527497185 2.7127583782 0.2063486582 0 0.3105261187 2.0664332052 0.8332745812 0 1.2884185514 3.5681835043 0.8152267332 0 0.331116545 3.0936720405 -0.6143923281 0 3.0914866087 1.6033104837 0.6210947208 0 3.999145495 1.2661581305 0.099565451 0 3.3649541246 2.4447580918 1.2773808982 0 2.0139524285 1.3733509028 -1.5447954965 0 2.9446990358 0.962202012 -1.9450097479 0 1.2554823017 1.7368399658 -2.2405499681