Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 67 68 326 (5D, 7F) def2SVP 96 96 C1[X(C11H18BIN3)] C1[X(C11H18BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 311.85327 0 2 AuxInfo=1/0/N:24,23,25,22,20,21,19;14,2,3,1,4,18,33,31,13,34,32/E:(2,3)(4,5);(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;6.5,9.4,10.2,11.2/rA:34nCCCCHHHHHHHHN4CHHHB5IC3C3C3C3C3C3HHHHHNH2NH2/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s18s31;s2s18;s18s33;/rC:-3.7573,-.6269,-1.2171;-4.6951,-.0152,-.174;-1.5297,-1.9141,.6543;-1.4021,-1.304,-.7437;-3.8202,-1.7228,-1.1627;-3.9491,-.3149,-2.2548;-4.8619,1.0608,-.3888;-2.3736,-2.6319,.6923;-1.5593,-2.0166,-1.5676;-.6119,-2.4577,.929;-.4082,-.8519,-.8586;-5.678,-.5115,-.1803;-2.4032,-.2096,-.7732;-1.929,.9776,-1.5001;-1.0113,1.3492,-1.0293;-1.7365,.7305,-2.557;-2.6891,1.7667,-1.4365;-2.6549,.0779,.9205;-.4768,2.1791,1.0684;1.4293,.7442,2.9688;1.3527,1.3415,1.7084;2.4595,1.3858,.8629;3.6631,.8222,1.2906;3.7581,.2324,2.5495;2.6405,.1914,3.384;.557,.7122,3.6237;2.3947,1.8047,-.1415;4.5179,.8299,.6127;4.7025,-.2061,2.8779;2.7068,-.2735,4.3703;-1.7403,-.8321,1.5131;-1.7628,-.0025,2.0711;-4.0499,-.2141,1.0374;-3.5986,-.5071,1.8803; /usr/local/CompChem/Gaussian/g16/g16 Output=89_PhI_a.log chk=89_PhI_a.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 1 1 1 1 1 1 1 1 14 12 1 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 14 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 2 1 2 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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 15 18 18 19 20 20 20 21 22 22 23 23 24 24 25 31 33 2 5 6 13 7 12 33 4 8 10 31 9 11 13 14 15 16 17 19 31 33 21 21 25 26 22 23 27 24 28 25 29 30 32 34 1.5302 1.099 1.1004 1.4849 1.1099 1.1011 1.3869 1.5307 1.1086 1.1015 1.3973 1.1006 1.0979 1.4834 1.4706 1.0963 1.1023 1.0975 2.3184 1.4198 1.43 2.1115 1.3968 1.3946 1.0913 1.3936 1.3961 1.0902 1.3934 1.091 1.3954 1.0919 1.0923 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 14 31 15 21 21 25 19 19 20 21 21 23 22 22 24 23 23 25 20 20 24 3 18 2 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 15 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 31 33 33 5 6 13 6 13 13 7 12 33 12 33 33 8 10 31 10 31 31 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 19 33 21 25 26 26 20 22 22 23 27 27 24 28 28 25 29 29 24 30 30 18 32 18 34 109.257 115.0018 104.0477 108.6311 108.517 111.1699 110.3539 111.2832 104.6568 107.557 112.2097 110.8296 110.662 110.7972 105.3834 107.8259 111.4462 110.7582 114.439 109.5784 104.8293 108.5183 111.4944 107.7614 114.4575 111.9119 112.8149 109.3453 110.4435 109.1756 109.9752 108.1251 109.7347 134.6641 117.6079 109.3914 119.0652 120.6755 120.259 119.3836 119.4531 121.1618 119.0816 121.5972 119.2498 120.4215 118.8349 120.7259 119.8805 120.0491 120.0672 120.386 119.3553 120.2587 109.6813 71.743 110.6768 71.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 3 2 3 2 31 33 31 33 32 34 32 34 18 18 18 18 -1 -1 -2 -2 181.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.5272 189.0116 188.9291 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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 7 12 8 8 8 10 10 10 31 31 31 4 8 10 3 3 9 9 11 11 1 1 1 4 4 4 13 16 17 14 33 33 31 31 15 15 25 25 26 26 21 21 26 26 19 19 20 20 21 21 27 27 22 22 28 28 23 23 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 15 18 18 18 18 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 33 33 33 4 4 4 4 4 4 4 4 4 31 31 31 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 19 31 31 33 33 21 21 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 12 33 7 12 33 7 12 33 4 14 4 14 4 14 18 18 18 9 11 13 9 11 13 9 11 13 18 18 18 1 14 1 14 1 14 15 16 17 15 16 17 19 19 19 21 3 32 2 34 20 22 19 22 19 22 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 -164.5219 -45.1941 74.5637 -42.0886 77.2392 -163.003 79.7443 -160.9279 -41.1701 132.3096 -97.7419 16.0565 146.005 -103.3501 26.5984 43.0669 -76.6102 163.1282 -40.4402 -162.5741 82.016 79.1111 -43.0227 -158.4327 -161.04 76.8261 -38.5838 42.2176 -77.8664 162.0923 -88.6351 141.8635 35.7137 -93.7877 154.6981 25.1968 170.4996 -68.3517 52.3895 -58.7063 62.4423 -176.8165 -61.832 176.7356 56.9328 136.6155 81.9441 -107.0674 -135.6233 35.4475 -128.6302 50.9242 179.9107 0.3642 -0.3278 -179.8743 -0.1559 179.7713 -179.9185 0.0088 -179.6014 -2.6994 -0.0552 176.8469 -0.4663 178.0136 -177.442 1.0379 0.673 -179.9706 -177.7779 1.5785 -0.3575 179.7159 -179.7138 0.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 343 A 326 A 568 343 1338.9868961343 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 107 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00343 0.00477 0.00588 0.00668 0.00759 0.01081 0.01611 0.01700 0.01793 0.02155 0.02168 0.02226 0.02281 0.02321 0.02427 0.02658 0.02688 0.02862 0.03694 0.03975 0.04320 0.04373 0.04815 0.05260 0.05607 0.05674 0.06051 0.06395 0.06632 0.06945 0.07723 0.08451 0.08592 0.08725 0.09074 0.09275 0.10322 0.10557 0.10947 0.11098 0.11521 0.11764 0.12575 0.13076 0.15571 0.15799 0.15929 0.16012 0.16021 0.16675 0.18017 0.18345 0.21401 0.22148 0.22224 0.23138 0.25244 0.26626 0.28322 0.30854 0.31970 0.32142 0.32667 0.32808 0.33347 0.33426 0.33559 0.33620 0.33716 0.33767 0.33860 0.34000 0.34350 0.34574 0.34603 0.34656 0.34727 0.34825 0.35824 0.36753 0.38338 0.39458 0.41574 0.42540 0.44283 0.46064 0.47006 0.47235 0.47932 0.48093 0.48866 0.49598 0.61981 0.95448 3.56472 -9.45776184e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.87586 2.07555 2.07856 2.82227 2.09858 2.08276 2.71598 2.90666 2.08425 2.07866 2.73418 2.08094 2.07779 2.81168 2.78413 2.07168 2.08134 2.06929 5.84087 2.78130 2.77584 9.75328 2.60434 2.64983 2.06529 2.60287 2.64939 2.06415 2.63961 2.06423 2.63992 2.06381 2.06589 1.91603 1.91246 1.90350 1.99340 1.84460 1.90314 1.89264 1.92373 1.92418 1.92426 1.77527 1.87624 1.99320 1.96955 1.91504 1.93531 1.85770 1.87234 1.91395 1.96964 2.00398 1.90782 1.85554 1.88776 1.93127 1.87338 1.98398 1.92130 1.94375 1.91554 1.91744 1.91236 1.92192 1.88578 1.91050 1.71074 2.08932 0.83164 2.03462 2.13600 2.11255 2.05369 0.73202 2.19597 2.03457 2.14141 2.10699 2.09759 2.08449 2.10091 2.10659 2.08785 2.08874 2.09699 2.08963 2.09654 1.84735 2.02046 1.95513 2.04828 3.86781 4.00341 4.09007 2.41604 -2.86972 -0.80085 1.29259 -0.73575 1.33312 -2.85662 1.38186 -2.83245 -0.73901 2.31319 -1.77567 0.27424 2.46855 -1.80789 0.38643 0.81172 -1.26053 2.87293 -0.74977 -2.87436 1.39181 1.31542 -0.80918 -2.82619 -2.81944 1.33916 -0.67786 0.76026 -1.31013 2.88694 -1.59884 2.50199 0.58793 -1.59443 2.64418 0.46182 2.97463 -1.19291 0.90659 -1.09158 1.02406 3.12356 -1.11327 3.05697 0.97113 -1.23086 1.33546 -2.75461 -2.41857 1.44857 1.15403 -3.14118 0.86011 0.00662 -2.28671 -3.14021 0.00064 3.13396 -3.13579 -0.00247 -1.63130 1.48776 -0.00692 3.11214 -0.00005 3.12021 -3.11958 0.00068 0.00677 -3.13664 -3.11328 0.02649 -0.00708 -3.14037 3.13634 0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00006 -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 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2.09857 2.08276 2.71598 2.90665 2.08425 2.07866 2.73419 2.08094 2.07778 2.81168 2.78414 2.07168 2.08134 2.06929 5.84082 2.78131 2.77583 9.75329 2.60433 2.64983 2.06529 2.60287 2.64938 2.06415 2.63961 2.06423 2.63992 2.06381 2.06589 1.91604 1.91246 1.90350 1.99340 1.84461 1.90314 1.89264 1.92373 1.92418 1.92426 1.77527 1.87624 1.99321 1.96955 1.91504 1.93531 1.85770 1.87234 1.91394 1.96964 2.00399 1.90782 1.85554 1.88776 1.93128 1.87337 1.98398 1.92132 1.94374 1.91552 1.91745 1.91237 1.92193 1.88577 1.91051 1.71076 2.08932 0.83158 2.03461 2.13601 2.11256 2.05397 0.73176 2.19598 2.03456 2.14141 2.10699 2.09759 2.08448 2.10092 2.10659 2.08786 2.08874 2.09699 2.08963 2.09654 1.84734 2.02044 1.95514 2.04831 3.86778 4.00345 4.09010 2.41609 -2.86968 -0.80080 1.29264 -0.73570 1.33317 -2.85658 1.38190 -2.83240 -0.73897 2.31316 -1.77572 0.27420 2.46851 -1.80791 0.38639 0.81171 -1.26055 2.87291 -0.74976 -2.87435 1.39182 1.31543 -0.80916 -2.82617 -2.81942 1.33917 -0.67784 0.76027 -1.31012 2.88695 -1.59888 2.50195 0.58789 -1.59446 2.64415 0.46179 2.97460 -1.19295 0.90657 -1.09163 1.02401 3.12353 -1.11327 3.05698 0.97112 -1.23085 1.33544 -2.75466 -2.41859 1.44850 1.15385 3.14155 0.85998 0.00667 -2.28685 -3.14016 0.00063 3.13396 -3.13580 -0.00246 -1.63163 1.48741 -0.00698 3.11207 -0.00002 3.12019 -3.11954 0.00067 0.00678 -3.13664 -3.11323 0.02654 -0.00709 -3.14040 3.13633 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.001465 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.886207e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 15 18 18 19 20 20 20 21 22 22 23 23 24 24 25 31 33 2 5 6 13 7 12 33 4 8 10 31 9 11 13 14 15 16 17 19 31 33 21 21 25 26 22 23 27 24 28 25 29 30 32 34 1.5218 1.0983 1.0999 1.4935 1.1105 1.1022 1.4372 1.5381 1.1029 1.1 1.4469 1.1012 1.0995 1.4879 1.4733 1.0963 1.1014 1.095 3.0909 1.4718 1.4689 5.1612 1.3782 1.4022 1.0929 1.3774 1.402 1.0923 1.3968 1.0923 1.397 1.0921 1.0932 1.0139 1.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 14 31 15 21 21 25 19 19 20 21 21 23 22 22 24 23 23 25 20 20 24 3 18 2 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 15 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 31 33 33 5 6 13 6 13 13 7 12 33 12 33 33 8 10 31 10 31 31 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 19 33 21 25 26 26 20 22 22 23 27 27 24 28 28 25 29 29 24 30 30 18 32 18 34 109.0625 114.2136 105.6878 109.0417 108.4405 110.2218 110.2472 110.2522 101.7158 107.5004 114.2022 112.8469 109.7238 110.8853 106.4385 107.2771 109.661 112.8523 114.8198 109.3102 106.3147 108.1604 110.6538 107.3366 113.674 110.0825 111.369 109.7525 109.8612 109.5699 110.118 108.0474 109.4638 98.0181 119.7093 47.6496 116.5749 122.384 121.0404 117.6678 41.9416 125.82 116.572 122.6938 120.7214 120.1832 119.4323 120.3731 120.6989 119.6251 119.6759 120.1487 119.7268 120.1228 105.8453 115.7638 112.0205 117.3577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 3 2 3 31 33 31 32 34 32 18 18 18 -1 -1 -2 221.609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 229.3783 234.344 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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 7 12 8 8 8 10 10 10 31 31 31 4 8 10 3 3 9 9 11 11 1 1 1 4 4 4 13 16 17 14 33 33 31 31 15 15 25 25 26 26 21 21 26 26 19 19 20 20 21 21 27 27 22 22 28 28 23 23 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 15 18 18 18 18 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 33 33 33 4 4 4 4 4 4 4 4 4 31 31 31 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 19 31 31 33 33 21 21 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 12 33 7 12 33 7 12 33 4 14 4 14 4 14 18 18 18 9 11 13 9 11 13 9 11 13 18 18 18 1 14 1 14 1 14 15 16 17 15 16 17 19 19 19 21 3 32 2 34 20 22 19 22 19 22 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 -164.4231 -45.8854 74.06 -42.1553 76.3823 -163.6722 79.1746 -162.2877 -42.3422 132.5362 -101.7385 15.7125 141.4378 -103.5842 22.1411 46.5083 -72.223 164.6067 -42.9584 -164.6887 79.7449 75.3677 -46.3625 -161.9289 -161.5418 76.7279 -38.8384 43.5599 -75.0647 165.4096 -91.6066 143.3536 33.686 -91.3539 151.5004 26.4605 170.4339 -68.349 51.9439 -62.5432 58.674 178.9669 -63.7857 175.1517 55.6414 -70.5233 76.5165 -157.8275 -138.574 82.9971 66.1209 180.0238 49.2809 0.3793 -131.0191 -179.9207 0.0368 179.5628 -179.6676 -0.1416 -93.4664 85.2423 -0.3962 178.3124 -0.0027 178.7748 -178.7386 0.039 0.388 -179.7163 -178.3779 1.5177 -0.4056 -179.9297 179.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0290103146 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 0 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21,19;14,2,3,1,4,18,33,31,13,34,32/E:(2,3)(4,5);(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;6.5,9.4,10.2,11.2/rA:34nCCCCHHHHHHHHN4CHHHB5IC3C3C3C3C3C3HHHHHNH2NH2/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s18s31;s2s18;s18s33;/rC:-3.7573,-.6269,-1.2171;-4.695,-.0152,-.174;-1.5297,-1.9141,.6543;-1.4021,-1.304,-.7437;-3.8202,-1.7228,-1.1627;-3.9491,-.3149,-2.2548;-4.8619,1.0608,-.3888;-2.3736,-2.632,.6923;-1.5593,-2.0166,-1.5676;-.6119,-2.4577,.929;-.4082,-.8519,-.8586;-5.678,-.5115,-.1803;-2.4032,-.2096,-.7732;-1.929,.9776,-1.5001;-1.0113,1.3492,-1.0293;-1.7365,.7305,-2.557;-2.6891,1.7667,-1.4365;-2.6549,.0779,.9205;-.4768,2.1791,1.0685;1.4293,.7442,2.9688;1.3527,1.3415,1.7084;2.4595,1.3858,.8629;3.6631,.8222,1.2906;3.7581,.2324,2.5495;2.6405,.1914,3.384;.557,.7122,3.6237;2.3947,1.8047,-.1415;4.5179,.8299,.6127;4.7025,-.2061,2.878;2.7068,-.2735,4.3703;-1.7403,-.8321,1.5131;-1.7628,-.0025,2.0711;-4.0499,-.2141,1.0374;-3.5986,-.5071,1.8803; 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3.970065 4.559016 3.447215 4.369955 2.298651 5.136014 2.112858 1.096288 0.000000 2.745803 3.896949 4.136476 2.685292 3.430070 2.403468 3.881967 4.669887 2.825388 4.811316 2.594778 4.751370 2.118083 1.101398 1.801539 0.000000 2.604601 3.031023 4.447569 3.393836 3.644064 2.462872 2.599044 4.916952 3.896215 5.334325 3.503492 3.999841 2.109608 1.095021 1.773338 1.793290 0.000000 2.560844 2.409659 2.328626 2.523974 3.039921 3.497739 2.829766 2.693146 3.445876 3.315083 3.057839 3.374850 1.773937 2.779743 2.946465 3.728365 3.040964 0.000000 4.309219 3.853480 4.374952 4.354955 5.112692 4.909273 3.553457 4.960977 5.361378 5.136648 4.396977 4.856485 3.412161 3.420601 3.090853 4.514290 3.215446 2.338142 0.000000 4.841467 5.307273 7.291768 5.984330 5.764931 4.012545 4.615254 7.667148 6.081162 8.115385 5.978196 5.896969 4.910523 3.738191 4.275628 3.434540 3.070937 6.076284 5.928168 0.000000 5.169220 5.464253 7.232492 6.036300 6.191385 4.574107 4.668317 7.744943 6.364970 8.030457 5.889551 6.217283 4.916637 3.608426 3.833823 3.608119 2.851642 5.802604 5.161213 1.378158 0.000000 5.043050 4.973397 7.020687 6.051208 6.132232 4.674358 4.041236 7.509117 6.558654 7.885874 5.993894 5.754973 4.769318 3.651536 3.806844 4.039466 2.690708 5.243231 4.237883 2.453233 1.377379 0.000000 4.453938 4.080310 6.816703 5.972337 5.532351 4.120384 3.032602 7.114209 6.433637 7.794379 6.167644 4.702959 4.540969 3.776685 4.218964 4.257477 2.683219 4.878612 4.166613 2.814398 2.364402 1.401997 0.000000 4.014723 3.790433 6.857623 5.902446 5.003233 3.429225 2.851730 6.999143 6.136382 7.867762 6.246864 4.186020 4.502035 3.879766 4.616620 4.099746 2.875102 5.162231 5.053588 2.426006 2.720513 2.426082 1.396820 0.000000 4.226480 4.477014 7.092482 5.905015 5.126285 3.359454 3.756727 7.278803 5.951067 8.023869 6.152344 4.873652 4.687324 3.859558 4.642074 3.694685 3.060637 5.755939 5.862262 1.402229 2.365298 2.814927 2.427981 1.396985 0.000000 5.401274 6.080980 7.751369 6.338143 6.213730 4.482831 5.506683 8.142319 6.292127 8.493988 6.254957 6.637323 5.456330 4.258833 4.766413 3.690521 3.817359 6.805240 6.803997 1.092906 2.169602 3.439693 3.907250 3.422504 2.177415 0.000000 5.697960 5.540271 7.270216 6.425613 6.786577 5.483930 4.623723 7.852995 7.067290 8.077252 6.257762 6.395869 5.206960 4.102034 3.979308 4.630649 3.250615 5.419323 3.965091 3.441241 2.171545 1.092299 2.173335 3.419718 3.907025 4.338450 0.000000 4.745087 4.034811 6.914809 6.293494 5.798394 4.629059 2.940899 7.167832 6.862126 7.916699 6.551966 4.616015 4.829361 4.299062 4.659347 4.968899 3.238201 4.769947 3.817246 3.906562 3.360593 2.159611 1.092345 2.165019 3.417940 4.999409 2.496817 0.000000 4.007879 3.513327 7.009474 6.198041 4.889079 3.503862 2.614010 6.985826 6.381972 8.068375 6.706926 3.637859 4.785986 4.479318 5.307194 4.746210 3.536442 5.294841 5.411814 3.413447 3.812629 3.413051 2.156854 1.092123 2.157547 4.323610 4.319319 2.489138 0.000000 4.382913 4.741874 7.416977 6.205716 5.115831 3.386979 4.184243 7.480908 6.065456 8.340539 6.552239 4.936350 5.096124 4.450722 5.348217 4.114808 3.805885 6.293375 6.709227 2.163711 3.364323 3.908125 3.417163 2.163232 1.093220 2.507902 5.000234 4.318696 2.486330 0.000000 3.528028 3.668231 1.446865 2.391409 3.642370 4.507337 4.260380 2.093735 3.370940 2.130618 2.771796 4.494229 2.544328 3.615741 3.516825 4.418692 4.186527 1.471802 3.165837 7.231858 6.938486 6.477480 6.269103 6.566536 7.038014 7.850996 6.558501 6.183533 6.732105 7.535045 0.000000 4.292162 4.488054 2.062764 2.816041 4.504359 5.177115 4.928260 2.937683 3.865663 2.353713 2.799124 5.393030 3.076690 3.822920 3.423758 4.637972 4.440032 2.119321 3.062771 7.460565 7.016742 6.556554 6.543086 7.000011 7.439751 8.057033 6.494112 6.465307 7.288698 8.028718 1.013922 0.000000 2.295629 1.437234 3.077367 3.345678 2.641024 3.290248 2.146519 2.885709 3.963148 4.138806 4.164072 2.123783 2.444178 3.584478 4.080606 4.410932 3.577600 1.468910 3.221576 6.320950 6.243698 5.617752 4.890554 4.930054 5.676555 7.106944 5.949634 4.663675 4.755563 6.062049 2.542993 3.404629 0.000000 3.248596 2.092975 3.805720 4.286125 3.555550 4.186974 2.569699 3.555386 4.939069 4.793903 5.059068 2.488589 3.415470 4.457054 4.863328 5.345059 4.324064 2.132652 3.344000 6.996055 6.832991 6.043171 5.221493 5.370164 6.289488 7.854461 6.281256 4.786492 5.086518 6.707555 3.042304 3.828797 1.012030 0.000000 C11H18BIN3(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 0 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-.1483,-2.3098,-.7184;-.2636,-1.385,-1.9215;-3.0561,-2.0143,.6849;-1.6623,-2.3074,1.2657;-.7848,-3.1901,-.8803;.8774,-2.6433,-.5024;.563,-.6434,-1.9168;-3.2222,-2.6316,-.2139;-1.3881,-3.3735,1.2938;-3.8442,-2.2712,1.4079;-1.6046,-1.9115,2.2898;-.1846,-1.9635,-2.8563;-.6943,-1.5382,.4379;.4085,-1.006,1.2571;.0127,-.304,2.0002;.9342,-1.8332,1.7597;1.1114,-.4622,.6173;-1.7724,-.3657,-.3431;-1.0691,1.8303,.0437;4.1343,-.8443,.9997;3.7209,.4223,1.3521;3.1129,1.3333,.5169;2.9082,.9286,-.8098;3.3136,-.3413,-1.2271;3.9188,-1.2268,-.332;4.6114,-1.5234,1.7109;2.781,2.3164,.8579;2.4117,1.6069,-1.5073;3.1539,-.6454,-2.2639;4.2334,-2.218,-.6691;-3.062,-.6138,.3214;-3.2783,-.0068,1.1042;-1.5682,-.8143,-1.7269;-1.9102,-.2133,-2.4659; 0.4783416 0.2851163 0.2178223 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 341 341 341 341 341 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 343 343 343 343 343 MxSgAt= 34 MxSgA2= 34. 1 0.7571 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 H H H H H H H H N C H H H B I C C C C C C H H H H H N H N H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 1 14 1 0.00180 -0.00495 0.03785 0.00663 -0.00006 -0.00035 0.00226 0.00012 -0.00019 -0.00029 0.00001 -0.00010 0.03386 0.01495 -0.00004 0.00052 0.00053 0.25642 0.00028 -0.00223 0.08729 0.00513 0.00541 0.00130 0.00070 0.00020 0.00065 0.00031 -0.00010 0.00019 0.17088 -0.00269 0.13714 -0.00163 2.02288 -5.56381 42.54746 7.44991 -0.26567 -1.58022 10.09685 0.51570 -0.86238 -1.29058 0.02492 -0.43891 10.93938 16.80830 -0.16211 2.32707 2.35029 367.79601 0.24777 -2.50647 98.13440 5.77222 6.07868 1.45850 0.78579 0.89960 2.89182 1.38703 -0.44341 0.83449 55.21126 -12.02465 44.31129 -7.30237 0.72182 -1.98530 15.18199 2.65831 -0.09480 -0.56386 3.60281 0.18401 -0.30772 -0.46051 0.00889 -0.15661 3.90344 5.99762 -0.05784 0.83036 0.83864 131.23876 0.08841 -0.89437 35.01679 2.05967 2.16902 0.52043 0.28039 0.32100 1.03187 0.49493 -0.15822 0.29777 19.70075 -4.29070 15.81137 -2.60567 0.67476 -1.85589 14.19230 2.48502 -0.08862 -0.52711 3.36795 0.17202 -0.28766 -0.43049 0.00831 -0.14640 3.64898 5.60665 -0.05407 0.77623 0.78397 122.68354 0.08265 -0.83607 32.73411 1.92541 2.02763 0.48650 0.26211 0.30007 0.96461 0.46266 -0.14791 0.27836 18.41649 -4.01099 14.78066 -2.43581 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 0.007019 0.009938 -0.013564 -0.004323 0.000343 0.001005 0.007326 -0.001688 -0.001813 -0.001274 -0.002324 0.007602 -0.005399 -0.002844 -0.002582 -0.002166 -0.005034 -0.037222 -0.035238 0.000332 0.033309 -0.006197 0.006010 0.000763 0.003168 0.002044 -0.000102 0.000693 0.000774 0.000829 -0.013221 -0.004830 -0.069544 0.001829 -0.010168 -0.002332 0.018528 -0.000719 0.000064 -0.002829 -0.002789 0.004999 0.000142 0.004498 -0.001199 -0.003691 -0.003031 -0.006595 -0.005319 -0.002376 -0.000016 0.171974 0.024150 0.004252 0.011928 -0.001895 -0.003809 0.002357 -0.002221 -0.001874 -0.002264 -0.000768 0.000050 -0.000341 0.073398 0.020661 0.213080 0.002920 0.003149 -0.007607 -0.004963 0.005042 -0.000407 0.001824 -0.004537 -0.003311 0.001671 -0.003223 0.003522 -0.003911 0.008430 0.009439 0.007901 0.004542 0.005051 -0.134752 0.011088 -0.004584 -0.045238 0.008092 -0.002201 -0.003121 -0.000947 -0.000170 0.002366 0.000075 -0.000824 -0.000489 -0.060176 -0.015831 -0.143536 -0.004749 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 0.000403 0.004737 -0.012175 -0.000192 -0.002569 0.000216 0.005321 -0.002779 -0.000238 0.003005 0.000687 0.000238 -0.002588 0.003711 -0.000287 0.000104 0.003078 -0.184813 -0.007897 -0.002004 0.066925 0.001542 0.004419 -0.002672 0.003344 0.001430 -0.000267 0.000510 0.000833 0.000899 -0.039566 0.035422 -0.197977 0.000643 0.003621 -0.006049 -0.008676 -0.000437 -0.002677 -0.003147 -0.002425 0.001079 -0.000912 0.000819 0.002047 -0.001504 -0.006042 0.002583 0.003408 -0.001068 -0.003338 -0.026795 -0.008351 0.000821 0.016910 0.003657 0.000972 -0.001412 0.000432 -0.001641 0.001358 0.000982 0.000159 -0.000378 -0.007494 -0.014155 -0.051237 -0.000106 0.003747 -0.003942 0.023215 0.007926 0.002628 -0.000376 -0.002627 0.002219 0.002788 0.003278 0.003594 -0.000220 0.002346 -0.001193 -0.003737 -0.000499 -0.004331 0.040149 -0.008682 -0.004532 0.015455 0.008985 -0.000687 0.002645 -0.001235 -0.001507 -0.000578 0.000176 0.000253 -0.000378 0.006207 -0.001248 0.120636 -0.022805 0.0305 0.965 -0.2603 -0.5592 0.2323 0.7958 0.8285 0.1213 0.5468 -0.0112 0.0017 0.0095 -1.498 0.228 1.27 -0.535 0.081 0.453 -0.5 0.076 0.424 1 C 13 0.1958 0.3375 0.9207 -0.4148 0.8793 -0.2341 0.8886 0.3361 -0.3122 -0.0103 -0.0035 0.0139 -1.387 -0.472 1.859 -0.495 -0.168 0.663 -0.463 -0.157 0.62 2 C 13 0.4554 -0.3512 0.8181 0.8444 0.4615 -0.2719 -0.2821 0.8146 0.5068 -0.0198 -0.0174 0.0372 -2.652 -2.338 4.99 -0.946 -0.834 1.781 -0.884 -0.78 1.664 3 C 13 -0.0479 0.8173 -0.5742 0.9984 0.0572 -0.0019 -0.0313 0.5733 0.8187 -0.0063 -0.0043 0.0106 -0.842 -0.581 1.424 -0.301 -0.207 0.508 -0.281 -0.194 0.475 4 C 13 0.3258 -0.4537 0.8295 0.729 0.6792 0.0852 0.602 -0.5769 -0.552 -0.0029 -0.0024 0.0053 -1.545 -1.261 2.806 -0.551 -0.45 1.001 -0.515 -0.421 0.936 5 H 1 0.0211 0.9953 0.0942 0.7525 -0.0779 0.654 -0.6583 -0.0571 0.7506 -0.0029 -0.0018 0.0046 -1.526 -0.935 2.461 -0.544 -0.334 0.878 -0.509 -0.312 0.821 6 H 1 -0.1379 0.6862 0.7143 0.4368 -0.6051 0.6656 0.8889 0.4038 -0.2163 -0.0066 -0.0037 0.0103 -3.518 -1.996 5.513 -1.255 -0.712 1.967 -1.173 -0.666 1.839 7 H 1 -0.5322 -0.3229 0.7826 0.7916 0.1382 0.5953 -0.3003 0.9363 0.182 -0.005 -0.0014 0.0063 -2.646 -0.726 3.373 -0.944 -0.259 1.204 -0.883 -0.242 1.125 8 H 1 0.6807 -0.5188 0.5173 0.717 0.6166 -0.3252 -0.1502 0.5922 0.7916 -0.0023 -0.0016 0.0039 -1.241 -0.856 2.097 -0.443 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0.000791899 0.000083293 0.000008455 0.000158994 0.000309643 -0.000142228 -0.000020219 -0.015750656 0.007344374 0.012737696 0.058363835 0.000448987 0.053939940 0.021276989 0.028226866 0.006506796 -0.059320651 -0.042447827 0.042019592 0.091777502 0.016697897 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7545 0.7534 0.7532 0.7532 0.7536 0.7546 0.7567 0.7625 0.7685 0.7718 0.7653 0.7676 0.7725 0.7758 0.7750 0.7686 0.7669 0.7628 0.7635 0.7632 0.7627 0.7627 0.7627 0.7623 0.7624 0.7624 0.7624 0.7624 0.7625 0.7625 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7625 0.7930 0.7641 0.7628 0.7622 0.7624 0.7624 0.7624 0.7624 0.7623 0.7623 0.7623 0.7624 0.7625 0.7625 0.7623 0.7624 0.7621 0.7621 0.7621 0.7621 0.7619 0.7621 0.7620 0.7620 0.7620 0.7620 0.7619 0.7619 0.7618 0.7619 0.7619 0.7619 0.7619 0.7618 0.7618 0.7618 0.7618 0.7618 0.7618 0.7618 0.7617 0.7618 0.7618 0.7616 0.7617 0.7617 0.7616 0.7616 0.7616 0.7617 0.7617 0.7617 0.7616 0.7616 0.7616 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7616 0.7616 open 1 1 1 -916.270203895214 -916.270208535953 -0.000004640739 -916.270208801733 -0.000000265780 -916.270208814118 -0.000000012385 -916.270208820881 -0.000000006763 -916.270208821616 -0.000000000734 -916.270208821825 -0.000000000210 -916.270208821912 -0.000000000087 -916.270208821911 0.000000000001 -916.270208822 9 0.7615 7.250103133854e+02 -4.736608460876e+03 1.759006461889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620046 LenY= 1572501956 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. 0.7615 (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 H H H H H H H H N C H H H B I C C C C C C H H H H H N H N H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 1 14 1 0.00001 -0.00022 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00026 0.00002 0.00000 0.00001 0.00000 0.00000 0.00729 0.52557 0.00671 0.05848 -0.01284 0.05845 0.01034 0.01049 0.00234 0.00118 0.00238 -0.00002 0.00000 -0.00000 0.00000 0.00709 -0.24572 -0.00169 -0.01504 0.00919 -0.00886 -0.02762 0.00044 -0.00120 -0.00199 -0.00191 0.00812 -0.02114 -0.29285 0.07345 0.01328 0.03428 0.00710 0.00007 8.18984 590.83789 7.54138 65.74326 -14.43421 65.71347 46.20228 46.91040 10.47502 5.26439 10.61793 -0.00576 0.00064 -0.00084 0.00393 0.00253 -0.08768 -0.00060 -0.00537 0.00328 -0.00316 -0.00986 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0.2256 0.0945 0.9696 -0.3782 0.9257 -0.0022 -0.0029 0.0013 0.0015 -1.526 0.707 0.82 -0.545 0.252 0.292 -0.509 0.236 0.273 29 H 1 0.8511 0.4025 -0.3371 0.4764 -0.3222 0.8181 -0.2207 0.8568 0.466 -0.0056 -0.0051 0.0107 -3.003 -2.721 5.724 -1.072 -0.971 2.042 -1.002 -0.908 1.909 30 H 1 -0.034 -0.6445 0.7638 -0.2409 0.747 0.6196 0.9699 0.1629 0.1807 -4.0E-4 -4.0E-4 8.0E-4 -0.016 -0.016 0.032 -0.006 -0.006 0.011 -0.005 -0.005 0.011 31 N 14 -0.0933 0.9551 0.2813 -0.0425 -0.2861 0.9573 0.9947 0.0774 0.0673 -4.0E-4 -4.0E-4 8.0E-4 -0.217 -0.214 0.431 -0.077 -0.076 0.154 -0.072 -0.071 0.144 32 H 1 -0.3943 -0.6082 0.6889 -0.4531 0.7809 0.43 0.7995 0.1425 0.5835 -6.0E-4 -4.0E-4 0.001 -0.022 -0.016 0.038 -0.008 -0.006 0.014 -0.007 -0.005 0.013 33 N 14 PT83725.600S Tue Jul 9 22:05:26 2024 -14.51888 -14.40333 -14.39938 -10.34828 -10.34700 -10.33802 -10.33242 -10.32836 -10.32719 -10.32328 -10.32134 -10.31913 -10.31737 -10.31515 -6.89534 -6.88879 -4.91262 -4.90515 -4.90514 -1.94700 -1.94469 -1.94468 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0.72268 0.72389 0.72632 0.73139 0.74249 0.74561 0.75077 0.75388 0.76313 0.76633 0.76975 0.77466 0.77489 0.78929 0.79834 0.80440 0.81330 0.81407 0.82170 0.82973 0.83506 0.84709 0.85641 0.86757 0.87393 0.88345 0.89815 0.91274 0.93514 0.94735 0.96309 0.96981 0.97830 0.98989 1.02556 1.06034 1.08812 1.09138 1.11335 1.12605 1.15208 1.16513 1.18123 1.19382 1.20919 1.23317 1.27170 1.29113 1.29354 1.30863 1.32228 1.33187 1.34538 1.35615 1.36427 1.37566 1.38707 1.40700 1.41709 1.45673 1.49421 1.51079 1.51796 1.52355 1.54450 1.57028 1.59305 1.60800 1.61253 1.64947 1.67477 1.72157 1.73064 1.74097 1.75824 1.76081 1.78563 1.80067 1.81256 1.81720 1.82379 1.83212 1.83479 1.84054 1.84835 1.85053 1.85808 1.86451 1.86858 1.87782 1.88904 1.89226 1.89920 1.90248 1.92051 1.92684 1.93727 1.95600 1.96107 1.97389 1.97822 1.99136 2.00254 2.00502 2.02323 2.02783 2.03736 2.04869 2.05662 2.06040 2.07338 2.09702 2.11236 2.11976 2.13357 2.15372 2.15889 2.18051 2.22283 2.23787 2.23854 2.24604 2.26446 2.26860 2.29557 2.30772 2.33537 2.37558 2.37920 2.38322 2.38891 2.39563 2.40336 2.43768 2.45166 2.47510 2.48969 2.50290 2.52131 2.53591 2.56920 2.60008 2.60785 2.66050 2.66799 2.69952 2.71571 2.72556 2.73163 2.75644 2.79222 2.79557 2.80988 2.81220 2.83266 2.84577 2.88660 2.90198 2.90424 2.92052 2.93550 2.95464 2.97442 3.00307 3.00869 3.03825 3.06204 3.09452 3.10009 3.10270 3.12057 3.14159 3.17092 3.19428 3.20294 3.23235 3.24505 3.27014 3.43772 3.45344 3.66973 18.93698 18.99092 19.16664 56.73522 -14.51888 -14.40333 -14.39938 -10.34828 -10.34700 -10.33803 -10.32836 -10.32719 -10.32209 -10.32161 -10.31861 -10.31795 -10.31752 -10.31578 -6.89534 -6.88879 -4.91262 -4.90515 -4.90514 -1.94700 -1.94469 -1.94468 -1.93826 -1.93825 -1.08197 -0.97224 -0.96874 -0.96090 -0.85206 -0.83813 -0.83558 -0.83415 -0.76943 -0.72708 -0.71359 -0.70328 -0.69071 -0.68033 -0.63340 -0.60969 -0.60899 -0.58812 -0.58060 -0.54897 -0.54614 -0.54156 -0.53923 -0.52220 -0.52011 -0.50458 -0.49277 -0.48543 -0.47109 -0.46662 -0.46237 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1.09309 1.11503 1.12662 1.15221 1.16579 1.18288 1.19388 1.20923 1.23326 1.27183 1.29155 1.29463 1.30945 1.32641 1.33339 1.34769 1.35714 1.36472 1.37837 1.38717 1.40709 1.41729 1.45690 1.49445 1.51435 1.51890 1.54412 1.54874 1.57193 1.59389 1.60834 1.61347 1.64950 1.67494 1.72746 1.73727 1.74581 1.75851 1.76234 1.79055 1.80084 1.81505 1.82016 1.82710 1.83509 1.83879 1.84262 1.85170 1.85342 1.85909 1.86737 1.87498 1.87828 1.89197 1.89367 1.90602 1.91537 1.92137 1.92914 1.93759 1.95609 1.96119 1.97412 1.97831 1.99710 2.00401 2.01108 2.02336 2.02860 2.03844 2.04912 2.05785 2.06163 2.07388 2.09943 2.11985 2.12508 2.13584 2.15497 2.15918 2.18069 2.22564 2.23839 2.24689 2.24838 2.26661 2.27166 2.29583 2.30799 2.34445 2.37591 2.38756 2.39217 2.39416 2.40122 2.40701 2.44364 2.45187 2.47514 2.48971 2.50291 2.52145 2.53594 2.56924 2.60450 2.60828 2.66265 2.66844 2.70257 2.72159 2.73164 2.73355 2.75661 2.79319 2.79622 2.81047 2.81239 2.83270 2.84578 2.88663 2.90202 2.92309 2.92556 2.93555 2.95851 2.97599 3.00315 3.00876 3.03831 3.06209 3.09453 3.10025 3.11082 3.12067 3.14159 3.17095 3.19888 3.20294 3.23236 3.24505 3.27909 3.43772 3.45344 3.67607 18.93698 18.99092 19.16664 56.73522 2-A. 8.46880531e-01 -2.24327360e+00 2.59568115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1526 -5.7018 0.6598 6.1302 -124.8944 -112.3299 -110.6600 1.4042 -6.0352 -2.8368 -8.9330 3.6316 5.3014 1.4042 -6.0352 -2.8368 -75.4668 54.6406 -11.8295 -9.6152 -0.7304 16.6170 -30.0632 19.6418 4.2804 6.0558 -4256.7019 -1708.6153 -801.3821 -192.3755 -55.5939 -58.7455 4.9131 -21.3569 -4.9442 -915.9475 -779.1248 -427.2910 -34.2498 -13.1642 -41.9239 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -916.2702088 0.761549 0. 0.75007 8.253E-9 2.569E-6 -7.6571063,6.681591,0.9755153,-0.8303044,-2.2696741,-1.0884146 C01 [X(C11H18B1I1N3)] 1.4353264 -1.2694116 -1.4646813 -0.000000786 0.000003536 0.000000503 0.000004784 0.000003607 -0.000000901 0.000005198 -0.000004480 -0.000004398 0.000001827 0.000000792 -0.000001457 -0.000001181 -0.000000157 -0.000000669 -0.000000121 0.000000440 0.000000033 0.000000625 -0.000001317 -0.000000690 -0.000000372 0.000000895 -0.000000468 0.000000438 -0.000000186 -0.000001070 0.000000274 0.000000615 -0.000000222 -0.000000331 0.000000021 -0.000001208 -0.000000587 0.000000693 0.000001116 -0.000005787 -0.000001735 -0.000001392 0.000004885 -0.000001203 0.000001344 -0.000002267 0.000001447 -0.000001932 -0.000000074 0.000000575 -0.000000027 0.000002714 0.000005897 0.000002651 0.000004118 0.000004155 0.000001950 0.000000074 -0.000003054 -0.000001460 -0.000001011 -0.000002939 0.000003453 0.000006324 0.000002531 -0.000000097 -0.000007394 -0.000002658 -0.000007210 -0.000000897 -0.000002371 0.000005202 0.000000211 -0.000001658 -0.000001880 -0.000001459 0.000001197 -0.000001344 -0.000000713 -0.000000716 -0.000000594 -0.000000447 -0.000003355 0.000001318 -0.000000127 -0.000000679 0.000000732 0.000000755 0.000000753 0.000001301 -0.000000160 0.000000321 0.000000083 -0.000007317 0.000001130 0.000002090 0.000001432 -0.000000114 0.000001130 -0.000003357 -0.000001475 0.000006133 0.000000726 -0.000000507 -0.000002020 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-1.1403,-.5336,-.9459;-1.7712,.8463,-1.0637;-3.6103,-2.356,.0983;-2.092,-2.4622,.3205;-1.5468,-1.1823,-1.7335;-.0424,-.5348,-1.0111;-1.1878,1.5869,-.4769;-3.8177,-2.158,-.9667;-1.5525,-3.0428,-.444;-4.1117,-3.2997,.3588;-1.8993,-2.9229,1.3001;-1.7676,1.1789,-2.1145;-1.5794,-1.0666,.3784;-.4912,-.9348,1.3628;-.8688,-1.1661,2.3657;.3338,-1.6164,1.1021;-.1243,.0969,1.368;-3.0768,-.1677,.6895;-2.8955,1.1547,2.6092;2.8965,.6431,1.454;2.2642,1.0294,2.616;1.262,1.9692,2.7143;.8627,2.5873,1.5209;1.4729,2.2421,.3128;2.48,1.2746,.2734;3.6866,-.1118,1.4408;.7768,2.2176,3.6609;.0576,3.3253,1.542;1.158,2.7326,-.6107;2.952,1.0125,-.6772;-4.064,-1.2391,.8984;-4.2396,-1.4945,1.8638;-3.0953,.6059,-.559;-3.7453,1.3794,-.6173; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 96 C1[X(C11H18BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-1.1403,-.5336,-.9459;-1.7712,.8463,-1.0637;-3.6103,-2.356,.0983;-2.092,-2.4622,.3205;-1.5468,-1.1823,-1.7335;-.0424,-.5348,-1.0111;-1.1878,1.5869,-.4769;-3.8177,-2.158,-.9667;-1.5525,-3.0428,-.444;-4.1117,-3.2997,.3588;-1.8993,-2.9229,1.3001;-1.7676,1.1789,-2.1145;-1.5794,-1.0666,.3784;-.4912,-.9348,1.3628;-.8688,-1.1661,2.3657;.3338,-1.6164,1.1021;-.1243,.0969,1.368;-3.0768,-.1677,.6895;-2.8955,1.1547,2.6092;2.8965,.6431,1.454;2.2642,1.0294,2.616;1.262,1.9692,2.7143;.8627,2.5873,1.5209;1.4729,2.2421,.3128;2.48,1.2746,.2734;3.6866,-.1118,1.4408;.7768,2.2176,3.6609;.0576,3.3253,1.542;1.158,2.7326,-.6107;2.952,1.0125,-.6772;-4.064,-1.2391,.8984;-4.2396,-1.4945,1.8638;-3.0953,.6059,-.559;-3.7453,1.3794,-.6173; 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 1 1 1 1 1 1 1 1 14 12 1 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 14 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 2 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_PhI_a.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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 15 18 18 19 20 20 20 21 22 22 23 23 24 24 25 31 33 2 5 6 13 7 12 33 4 8 10 31 9 11 13 14 15 16 17 19 31 33 21 21 25 26 22 23 27 24 28 25 29 30 32 34 1.5218 1.0983 1.0999 1.4935 1.1105 1.1022 1.4372 1.5381 1.1029 1.1 1.4469 1.1012 1.0995 1.4879 1.4733 1.0963 1.1014 1.095 3.0909 1.4718 1.4689 5.1612 1.3782 1.4022 1.0929 1.3774 1.402 1.0923 1.3968 1.0923 1.397 1.0921 1.0932 1.0139 1.012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 14 31 15 21 21 25 19 19 20 21 21 23 22 22 24 23 23 25 20 20 24 3 18 2 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 15 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 31 33 33 5 6 13 6 13 13 7 12 33 12 33 33 8 10 31 10 31 31 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 19 33 21 25 26 26 20 22 22 23 27 27 24 28 28 25 29 29 24 30 30 18 32 18 34 109.0625 114.2136 105.6878 109.0417 108.4405 110.2218 110.2472 110.2522 101.7158 107.5004 114.2022 112.8469 109.7238 110.8853 106.4385 107.2771 109.661 112.8523 114.8198 109.3102 106.3147 108.1604 110.6538 107.3366 113.674 110.0825 111.369 109.7525 109.8612 109.5699 110.118 108.0474 109.4638 98.0181 119.7093 47.6496 116.5749 122.384 121.0404 117.6678 41.9416 125.82 116.572 122.6938 120.7214 120.1832 119.4323 120.3731 120.6989 119.6251 119.6759 120.1487 119.7268 120.1228 105.8453 115.7638 112.0205 117.3577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 3 2 3 2 31 33 31 33 32 34 32 34 18 18 18 18 -1 -1 -2 -2 221.609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 229.3783 234.344 138.4289 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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 7 12 8 8 8 10 10 10 31 31 31 4 8 10 3 3 9 9 11 11 1 1 1 4 4 4 13 16 17 14 33 33 31 31 15 15 25 25 26 26 21 21 26 26 19 19 20 20 21 21 27 27 22 22 28 28 23 23 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 15 18 18 18 18 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 33 33 33 4 4 4 4 4 4 4 4 4 31 31 31 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 19 31 31 33 33 21 21 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 12 33 7 12 33 7 12 33 4 14 4 14 4 14 18 18 18 9 11 13 9 11 13 9 11 13 18 18 18 1 14 1 14 1 14 15 16 17 15 16 17 19 19 19 21 3 32 2 34 20 22 19 22 19 22 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 -164.4231 -45.8854 74.06 -42.1553 76.3823 -163.6722 79.1746 -162.2877 -42.3422 132.5362 -101.7385 15.7125 141.4378 -103.5842 22.1411 46.5083 -72.223 164.6067 -42.9584 -164.6887 79.7449 75.3677 -46.3625 -161.9289 -161.5418 76.7279 -38.8384 43.5599 -75.0647 165.4096 -91.6066 143.3536 33.686 -91.3539 151.5004 26.4605 170.4339 -68.349 51.9439 -62.5432 58.674 178.9669 -63.7857 175.1517 55.6414 -70.5233 76.5165 -157.8275 -138.574 82.9971 66.1209 -179.9762 49.2809 0.3793 -131.0191 -179.9207 0.0368 179.5628 -179.6676 -0.1416 -93.4664 85.2423 -0.3962 178.3124 -0.0027 178.7748 -178.7386 0.039 0.388 -179.7163 -178.3779 1.5177 -0.4056 -179.9297 179.6988 0.1747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00342 0.00397 0.00504 0.00571 0.00803 0.00974 0.01495 0.01517 0.01637 0.01835 0.01922 0.02064 0.02268 0.02381 0.02435 0.02496 0.02803 0.03097 0.03387 0.03668 0.03837 0.04189 0.04429 0.04558 0.04880 0.05032 0.05117 0.05649 0.06072 0.06389 0.07445 0.07645 0.07697 0.08605 0.09376 0.09581 0.09822 0.09932 0.09968 0.10528 0.10589 0.10725 0.10790 0.10877 0.11209 0.11714 0.12033 0.12117 0.14394 0.14751 0.17302 0.18102 0.18315 0.19367 0.19975 0.22315 0.22709 0.24401 0.27174 0.28032 0.28324 0.28577 0.29935 0.31317 0.32386 0.33151 0.33366 0.33560 0.33976 0.34252 0.34388 0.34514 0.34563 0.34615 0.34812 0.35514 0.36073 0.36157 0.36224 0.36385 0.36473 0.36633 0.36771 0.38995 0.41930 0.42587 0.47231 0.47801 0.48070 0.49703 0.50480 0.51335 0.53157 0.92048 2.63081 Angle between quadratic step and forces= 79.21 degrees. 1 2 0.00053284 0.00000011 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.87586 2.07555 2.07856 2.82227 2.09858 2.08276 2.71598 2.90666 2.08425 2.07866 2.73418 2.08094 2.07779 2.81168 2.78413 2.07168 2.08134 2.06929 5.84087 2.78130 2.77584 9.75328 2.60434 2.64983 2.06529 2.60287 2.64939 2.06415 2.63961 2.06423 2.63992 2.06381 2.06589 1.91603 1.91246 1.90350 1.99340 1.84460 1.90314 1.89264 1.92373 1.92418 1.92426 1.77527 1.87624 1.99320 1.96955 1.91504 1.93531 1.85770 1.87234 1.91395 1.96964 2.00398 1.90782 1.85554 1.88776 1.93127 1.87338 1.98398 1.92130 1.94375 1.91554 1.91744 1.91236 1.92192 1.88578 1.91050 1.71074 2.08932 0.83164 2.03462 2.13600 2.11255 2.05369 0.73202 2.19597 2.03457 2.14141 2.10699 2.09759 2.08449 2.10091 2.10659 2.08785 2.08874 2.09699 2.08963 2.09654 1.84735 2.02046 1.95513 2.04828 3.86781 4.00341 4.09007 2.41604 -2.86972 -0.80085 1.29259 -0.73575 1.33312 -2.85662 1.38186 -2.83245 -0.73901 2.31319 -1.77567 0.27424 2.46855 -1.80789 0.38643 0.81172 -1.26053 2.87293 -0.74977 -2.87436 1.39181 1.31542 -0.80918 -2.82619 -2.81944 1.33916 -0.67786 0.76026 -1.31013 2.88694 -1.59884 2.50199 0.58793 -1.59443 2.64418 0.46182 2.97463 -1.19291 0.90659 -1.09158 1.02406 3.12356 -1.11327 3.05697 0.97113 -1.23086 1.33546 -2.75461 -2.41857 1.44857 1.15403 -3.14118 0.86011 0.00662 -2.28671 -3.14021 0.00064 3.13396 -3.13579 -0.00247 -1.63130 1.48776 -0.00692 3.11214 -0.00005 3.12021 -3.11958 0.00068 0.00677 -3.13664 -3.11328 0.02649 -0.00708 -3.14037 3.13634 0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00006 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00021 0.00003 -0.00001 -0.00018 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00006 -0.00001 -0.00006 -0.00000 0.00001 -0.00000 0.00034 -0.00011 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00006 -0.00006 0.00008 0.00007 0.00011 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 -0.00006 -0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00007 0.00001 -0.00007 -0.00000 -0.00012 -0.00045 -0.00080 0.00013 0.00009 0.00013 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00061 -0.00062 -0.00012 -0.00013 0.00007 0.00004 0.00008 0.00005 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00021 0.00003 -0.00001 -0.00018 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00006 -0.00001 -0.00006 -0.00000 0.00001 -0.00000 0.00034 -0.00011 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00006 -0.00006 0.00008 0.00007 0.00011 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 -0.00006 -0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00007 0.00001 -0.00007 -0.00000 -0.00012 -0.00045 -0.00080 0.00013 0.00009 0.00013 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00061 -0.00062 -0.00012 -0.00013 0.00007 0.00004 0.00008 0.00005 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 2.87586 2.07555 2.07856 2.82227 2.09857 2.08276 2.71599 2.90665 2.08425 2.07866 2.73420 2.08095 2.07779 2.81167 2.78414 2.07168 2.08134 2.06929 5.84065 2.78133 2.77582 9.75310 2.60433 2.64984 2.06529 2.60288 2.64938 2.06415 2.63962 2.06423 2.63991 2.06381 2.06589 1.91604 1.91246 1.90349 1.99341 1.84460 1.90314 1.89263 1.92373 1.92418 1.92427 1.77526 1.87624 1.99322 1.96955 1.91505 1.93531 1.85771 1.87234 1.91394 1.96963 2.00399 1.90782 1.85554 1.88775 1.93128 1.87338 1.98398 1.92131 1.94375 1.91551 1.91745 1.91236 1.92194 1.88577 1.91051 1.71080 2.08931 0.83158 2.03461 2.13601 2.11255 2.05403 0.73191 2.19597 2.03457 2.14139 2.10700 2.09759 2.08449 2.10091 2.10659 2.08785 2.08874 2.09699 2.08962 2.09654 1.84733 2.02042 1.95514 2.04834 3.86774 4.00348 4.09015 2.41615 -2.86970 -0.80082 1.29261 -0.73572 1.33316 -2.85659 1.38189 -2.83242 -0.73898 2.31320 -1.77568 0.27425 2.46856 -1.80787 0.38644 0.81170 -1.26055 2.87291 -0.74978 -2.87437 1.39180 1.31542 -0.80918 -2.82618 -2.81944 1.33915 -0.67786 0.76026 -1.31014 2.88693 -1.59885 2.50198 0.58792 -1.59443 2.64417 0.46182 2.97458 -1.19295 0.90658 -1.09164 1.02401 3.12354 -1.11327 3.05697 0.97111 -1.23079 1.33547 -2.75468 -2.41858 1.44846 1.15358 3.14121 0.86024 0.00671 -2.28658 -3.14012 0.00063 3.13396 -3.13580 -0.00248 -1.63191 1.48714 -0.00703 3.11201 0.00002 3.12025 -3.11950 0.00073 0.00678 -3.13665 -3.11325 0.02651 -0.00712 -3.14040 3.13631 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.002210 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.652437e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 326 A 326 568 343 68 67 1336.3542366538 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 -0.0327598740 0.000000 1.521842 0.000000 3.242194 3.871305 0.000000 2.495747 3.600706 1.538136 0.000000 1.098332 2.148057 2.998530 2.480815 0.000000 1.099926 2.213350 4.156638 3.112743 1.790101 0.000000 2.172327 1.110519 4.663252 4.224818 3.062126 2.469618 0.000000 3.131608 3.636358 1.102939 2.174260 2.587836 4.109710 4.602239 0.000000 2.591823 3.944199 2.236170 1.101188 2.263693 2.981964 4.644178 2.487421 0.000000 4.264091 4.969004 1.099981 2.186813 3.929412 5.106980 5.755627 1.773996 2.694498 0.000000 3.365840 4.450931 2.166404 1.099517 3.515196 3.806931 4.899264 3.066547 1.782217 2.433702 0.000000 2.166089 1.102150 4.559342 4.392304 2.401957 2.670325 1.784407 4.081096 4.545303 5.627664 5.338697 0.000000 1.493480 2.403252 2.421859 1.487876 2.115315 2.139146 2.815367 2.830233 2.140609 3.376355 2.097066 3.360393 0.000000 2.431494 3.270866 3.653413 2.445782 3.280617 2.448791 3.198284 4.241245 2.972223 4.439483 2.437048 4.264771 1.473298 0.000000 3.382305 4.077347 3.751359 2.712709 4.154893 3.533242 3.970065 4.559016 3.447215 4.369955 2.298651 5.136014 2.112858 1.096288 0.000000 2.745803 3.896949 4.136476 2.685292 3.430070 2.403468 3.881967 4.669887 2.825388 4.811316 2.594778 4.751370 2.118083 1.101398 1.801539 0.000000 2.604601 3.031023 4.447569 3.393836 3.644064 2.462872 2.599044 4.916952 3.896215 5.334325 3.503492 3.999841 2.109608 1.095021 1.773338 1.793290 0.000000 2.560844 2.409659 2.328626 2.523974 3.039921 3.497739 2.829766 2.693146 3.445876 3.315083 3.057839 3.374850 1.773937 2.779743 2.946465 3.728365 3.040964 0.000000 4.309219 3.853480 4.374952 4.354955 5.112692 4.909273 3.553457 4.960977 5.361378 5.136648 4.396977 4.856485 3.412161 3.420601 3.090853 4.514290 3.215446 2.338142 0.000000 4.841467 5.307273 7.291768 5.984330 5.764931 4.012545 4.615254 7.667148 6.081162 8.115385 5.978196 5.896969 4.910523 3.738191 4.275628 3.434540 3.070937 6.076284 5.928168 0.000000 5.169220 5.464253 7.232492 6.036300 6.191385 4.574107 4.668317 7.744943 6.364970 8.030457 5.889551 6.217283 4.916637 3.608426 3.833823 3.608119 2.851642 5.802604 5.161213 1.378158 0.000000 5.043050 4.973397 7.020687 6.051208 6.132232 4.674358 4.041236 7.509117 6.558654 7.885874 5.993894 5.754973 4.769318 3.651536 3.806844 4.039466 2.690708 5.243231 4.237883 2.453233 1.377379 0.000000 4.453938 4.080310 6.816703 5.972337 5.532351 4.120384 3.032602 7.114209 6.433637 7.794379 6.167644 4.702959 4.540969 3.776685 4.218964 4.257477 2.683219 4.878612 4.166613 2.814398 2.364402 1.401997 0.000000 4.014723 3.790433 6.857623 5.902446 5.003233 3.429225 2.851730 6.999143 6.136382 7.867762 6.246864 4.186020 4.502035 3.879766 4.616620 4.099746 2.875102 5.162231 5.053588 2.426006 2.720513 2.426082 1.396820 0.000000 4.226480 4.477014 7.092482 5.905015 5.126285 3.359454 3.756727 7.278803 5.951067 8.023869 6.152344 4.873652 4.687324 3.859558 4.642074 3.694685 3.060637 5.755939 5.862262 1.402229 2.365298 2.814927 2.427981 1.396985 0.000000 5.401274 6.080980 7.751369 6.338143 6.213730 4.482831 5.506683 8.142319 6.292127 8.493988 6.254957 6.637323 5.456330 4.258833 4.766413 3.690521 3.817359 6.805240 6.803997 1.092906 2.169602 3.439693 3.907250 3.422504 2.177415 0.000000 5.697960 5.540271 7.270216 6.425613 6.786577 5.483930 4.623723 7.852995 7.067290 8.077252 6.257762 6.395869 5.206960 4.102034 3.979308 4.630649 3.250615 5.419323 3.965091 3.441241 2.171545 1.092299 2.173335 3.419718 3.907025 4.338450 0.000000 4.745087 4.034811 6.914809 6.293494 5.798394 4.629059 2.940899 7.167832 6.862126 7.916699 6.551966 4.616015 4.829361 4.299062 4.659347 4.968899 3.238201 4.769947 3.817246 3.906562 3.360593 2.159611 1.092345 2.165019 3.417940 4.999409 2.496817 0.000000 4.007879 3.513327 7.009474 6.198041 4.889079 3.503862 2.614010 6.985826 6.381972 8.068375 6.706926 3.637859 4.785986 4.479318 5.307194 4.746210 3.536442 5.294841 5.411814 3.413447 3.812629 3.413051 2.156854 1.092123 2.157547 4.323610 4.319319 2.489138 0.000000 4.382913 4.741874 7.416977 6.205716 5.115831 3.386979 4.184243 7.480908 6.065456 8.340539 6.552239 4.936350 5.096124 4.450722 5.348217 4.114808 3.805885 6.293375 6.709227 2.163711 3.364323 3.908125 3.417163 2.163232 1.093220 2.507902 5.000234 4.318696 2.486330 0.000000 3.528028 3.668231 1.446865 2.391409 3.642370 4.507337 4.260380 2.093735 3.370940 2.130618 2.771796 4.494229 2.544328 3.615741 3.516825 4.418692 4.186527 1.471802 3.165837 7.231858 6.938486 6.477480 6.269103 6.566536 7.038014 7.850996 6.558501 6.183533 6.732105 7.535045 0.000000 4.292162 4.488054 2.062764 2.816041 4.504359 5.177115 4.928260 2.937683 3.865663 2.353713 2.799124 5.393030 3.076690 3.822920 3.423758 4.637972 4.440032 2.119321 3.062771 7.460565 7.016742 6.556554 6.543086 7.000011 7.439751 8.057033 6.494112 6.465307 7.288698 8.028718 1.013922 0.000000 2.295629 1.437234 3.077367 3.345678 2.641024 3.290248 2.146519 2.885709 3.963148 4.138806 4.164072 2.123783 2.444178 3.584478 4.080606 4.410932 3.577600 1.468910 3.221576 6.320950 6.243698 5.617752 4.890554 4.930054 5.676555 7.106944 5.949634 4.663675 4.755563 6.062049 2.542993 3.404629 0.000000 3.248596 2.092975 3.805720 4.286125 3.555550 4.186974 2.569699 3.555386 4.939069 4.793903 5.059068 2.488589 3.415470 4.457054 4.863328 5.345059 4.324064 2.132652 3.344000 6.996055 6.832991 6.043171 5.221493 5.370164 6.289488 7.854461 6.281256 4.786492 5.086518 6.707555 3.042304 3.828797 1.012030 0.000000 C11H18BIN3(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 0 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-.1483,-2.3098,-.7184;-.2636,-1.385,-1.9215;-3.0561,-2.0143,.6849;-1.6623,-2.3074,1.2657;-.7848,-3.1901,-.8803;.8774,-2.6433,-.5024;.563,-.6434,-1.9168;-3.2222,-2.6316,-.2139;-1.3881,-3.3735,1.2938;-3.8442,-2.2712,1.4079;-1.6046,-1.9115,2.2898;-.1846,-1.9635,-2.8563;-.6943,-1.5382,.4379;.4085,-1.006,1.2571;.0127,-.304,2.0002;.9342,-1.8332,1.7597;1.1114,-.4622,.6173;-1.7724,-.3657,-.3431;-1.0691,1.8303,.0437;4.1343,-.8443,.9997;3.7209,.4223,1.3521;3.1129,1.3333,.5169;2.9082,.9286,-.8098;3.3136,-.3413,-1.2271;3.9188,-1.2268,-.332;4.6114,-1.5234,1.7109;2.781,2.3164,.8579;2.4117,1.6069,-1.5073;3.1539,-.6454,-2.2639;4.2334,-2.218,-.6691;-3.062,-.6138,.3214;-3.2783,-.0068,1.1042;-1.5682,-.8143,-1.7269;-1.9102,-.2133,-2.4659; 0.4783416 0.2851163 0.2178223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 343 343 343 343 343 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -916.270208821933 -916.270208822 1 0.7615 7.250103134676e+02 -4.736608462252e+03 1.759006463183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620046 LenY= 1572501956 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. 0.7615 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10210 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.49D-14 1.00D-09 XBig12= 1.84D+02 3.34D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.49D-14 1.00D-09 XBig12= 1.57D+01 5.96D-01. 102 vectors produced by pass 2 Test12= 3.49D-14 1.00D-09 XBig12= 3.17D-01 8.11D-02. 102 vectors produced by pass 3 Test12= 3.49D-14 1.00D-09 XBig12= 4.78D-03 1.21D-02. 102 vectors produced by pass 4 Test12= 3.49D-14 1.00D-09 XBig12= 6.21D-05 1.52D-03. 102 vectors produced by pass 5 Test12= 3.49D-14 1.00D-09 XBig12= 5.42D-07 7.74D-05. 102 vectors produced by pass 6 Test12= 3.49D-14 1.00D-09 XBig12= 3.92D-09 6.49D-06. 49 vectors produced by pass 7 Test12= 3.49D-14 1.00D-09 XBig12= 3.01D-11 5.42D-07. 7 vectors produced by pass 8 Test12= 3.49D-14 1.00D-09 XBig12= 2.52D-13 4.69D-08. 3 vectors produced by pass 9 Test12= 3.49D-14 1.00D-09 XBig12= 2.71D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.603 -5.235 181.385 5.142 4.280 152.642 164.559 -10.956 215.700 9.529 8.004 191.883 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 H H H H H H H H N C H H H B I C C C C C C H H H H H N H N H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 1 14 1 0.00001 -0.00022 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00026 0.00002 0.00000 0.00001 0.00000 0.00000 0.00729 0.52557 0.00671 0.05848 -0.01284 0.05845 0.01034 0.01049 0.00234 0.00118 0.00238 -0.00002 0.00000 -0.00000 0.00000 0.00710 -0.24572 -0.00169 -0.01504 0.00919 -0.00887 -0.02762 0.00044 -0.00120 -0.00199 -0.00191 0.00812 -0.02114 -0.29285 0.07345 0.01328 0.03429 0.00710 0.00007 8.18996 590.83786 7.54129 65.74321 -14.43419 65.71347 46.20215 46.91052 10.47497 5.26439 10.61799 -0.00576 0.00064 -0.00084 0.00393 0.00253 -0.08768 -0.00060 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AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-1.1403,-.5336,-.9459;-1.7712,.8463,-1.0637;-3.6103,-2.356,.0983;-2.092,-2.4622,.3205;-1.5468,-1.1823,-1.7335;-.0424,-.5348,-1.0111;-1.1878,1.5869,-.4769;-3.8177,-2.158,-.9667;-1.5525,-3.0428,-.444;-4.1117,-3.2997,.3588;-1.8993,-2.9229,1.3001;-1.7676,1.1789,-2.1145;-1.5794,-1.0666,.3784;-.4912,-.9348,1.3628;-.8688,-1.1661,2.3657;.3338,-1.6164,1.1021;-.1243,.0969,1.368;-3.0768,-.1677,.6895;-2.8955,1.1547,2.6092;2.8965,.6431,1.454;2.2642,1.0294,2.616;1.262,1.9692,2.7143;.8627,2.5873,1.5209;1.4729,2.2421,.3128;2.48,1.2746,.2734;3.6866,-.1118,1.4408;.7768,2.2176,3.6609;.0576,3.3253,1.542;1.158,2.7326,-.6107;2.952,1.0125,-.6772;-4.064,-1.2391,.8984;-4.2396,-1.4945,1.8638;-3.0953,.6059,-.559;-3.7453,1.3794,-.6173; Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H18BIN3)] 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 0 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-1.1403,-.5336,-.9459;-1.7712,.8463,-1.0637;-3.6103,-2.356,.0983;-2.092,-2.4622,.3205;-1.5468,-1.1823,-1.7335;-.0424,-.5348,-1.0111;-1.1878,1.5869,-.4769;-3.8177,-2.158,-.9667;-1.5525,-3.0428,-.444;-4.1117,-3.2997,.3588;-1.8993,-2.9229,1.3001;-1.7676,1.1789,-2.1145;-1.5794,-1.0666,.3784;-.4912,-.9348,1.3628;-.8688,-1.1661,2.3657;.3338,-1.6164,1.1021;-.1243,.0969,1.368;-3.0768,-.1677,.6895;-2.8955,1.1547,2.6092;2.8965,.6431,1.454;2.2642,1.0294,2.616;1.262,1.9692,2.7143;.8627,2.5873,1.5209;1.4729,2.2421,.3128;2.48,1.2746,.2734;3.6866,-.1118,1.4408;.7768,2.2176,3.6609;.0576,3.3253,1.542;1.158,2.7326,-.6107;2.952,1.0125,-.6772;-4.064,-1.2391,.8984;-4.2396,-1.4945,1.8638;-3.0953,.6059,-.559;-3.7453,1.3794,-.6173; chk=89_PhI_a.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 1 1 1 1 1 1 1 1 14 12 1 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 14 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 2 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 869 A 767 A 767 1180 869 68 67 1336.3542366538 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 -0.0327598740 0.000000 1.521842 0.000000 3.242194 3.871305 0.000000 2.495747 3.600706 1.538136 0.000000 1.098332 2.148057 2.998530 2.480815 0.000000 1.099926 2.213350 4.156638 3.112743 1.790101 0.000000 2.172327 1.110519 4.663252 4.224818 3.062126 2.469618 0.000000 3.131608 3.636358 1.102939 2.174260 2.587836 4.109710 4.602239 0.000000 2.591823 3.944199 2.236170 1.101188 2.263693 2.981964 4.644178 2.487421 0.000000 4.264091 4.969004 1.099981 2.186813 3.929412 5.106980 5.755627 1.773996 2.694498 0.000000 3.365840 4.450931 2.166404 1.099517 3.515196 3.806931 4.899264 3.066547 1.782217 2.433702 0.000000 2.166089 1.102150 4.559342 4.392304 2.401957 2.670325 1.784407 4.081096 4.545303 5.627664 5.338697 0.000000 1.493480 2.403252 2.421859 1.487876 2.115315 2.139146 2.815367 2.830233 2.140609 3.376355 2.097066 3.360393 0.000000 2.431494 3.270866 3.653413 2.445782 3.280617 2.448791 3.198284 4.241245 2.972223 4.439483 2.437048 4.264771 1.473298 0.000000 3.382305 4.077347 3.751359 2.712709 4.154893 3.533242 3.970065 4.559016 3.447215 4.369955 2.298651 5.136014 2.112858 1.096288 0.000000 2.745803 3.896949 4.136476 2.685292 3.430070 2.403468 3.881967 4.669887 2.825388 4.811316 2.594778 4.751370 2.118083 1.101398 1.801539 0.000000 2.604601 3.031023 4.447569 3.393836 3.644064 2.462872 2.599044 4.916952 3.896215 5.334325 3.503492 3.999841 2.109608 1.095021 1.773338 1.793290 0.000000 2.560844 2.409659 2.328626 2.523974 3.039921 3.497739 2.829766 2.693146 3.445876 3.315083 3.057839 3.374850 1.773937 2.779743 2.946465 3.728365 3.040964 0.000000 4.309219 3.853480 4.374952 4.354955 5.112692 4.909273 3.553457 4.960977 5.361378 5.136648 4.396977 4.856485 3.412161 3.420601 3.090853 4.514290 3.215446 2.338142 0.000000 4.841467 5.307273 7.291768 5.984330 5.764931 4.012545 4.615254 7.667148 6.081162 8.115385 5.978196 5.896969 4.910523 3.738191 4.275628 3.434540 3.070937 6.076284 5.928168 0.000000 5.169220 5.464253 7.232492 6.036300 6.191385 4.574107 4.668317 7.744943 6.364970 8.030457 5.889551 6.217283 4.916637 3.608426 3.833823 3.608119 2.851642 5.802604 5.161213 1.378158 0.000000 5.043050 4.973397 7.020687 6.051208 6.132232 4.674358 4.041236 7.509117 6.558654 7.885874 5.993894 5.754973 4.769318 3.651536 3.806844 4.039466 2.690708 5.243231 4.237883 2.453233 1.377379 0.000000 4.453938 4.080310 6.816703 5.972337 5.532351 4.120384 3.032602 7.114209 6.433637 7.794379 6.167644 4.702959 4.540969 3.776685 4.218964 4.257477 2.683219 4.878612 4.166613 2.814398 2.364402 1.401997 0.000000 4.014723 3.790433 6.857623 5.902446 5.003233 3.429225 2.851730 6.999143 6.136382 7.867762 6.246864 4.186020 4.502035 3.879766 4.616620 4.099746 2.875102 5.162231 5.053588 2.426006 2.720513 2.426082 1.396820 0.000000 4.226480 4.477014 7.092482 5.905015 5.126285 3.359454 3.756727 7.278803 5.951067 8.023869 6.152344 4.873652 4.687324 3.859558 4.642074 3.694685 3.060637 5.755939 5.862262 1.402229 2.365298 2.814927 2.427981 1.396985 0.000000 5.401274 6.080980 7.751369 6.338143 6.213730 4.482831 5.506683 8.142319 6.292127 8.493988 6.254957 6.637323 5.456330 4.258833 4.766413 3.690521 3.817359 6.805240 6.803997 1.092906 2.169602 3.439693 3.907250 3.422504 2.177415 0.000000 5.697960 5.540271 7.270216 6.425613 6.786577 5.483930 4.623723 7.852995 7.067290 8.077252 6.257762 6.395869 5.206960 4.102034 3.979308 4.630649 3.250615 5.419323 3.965091 3.441241 2.171545 1.092299 2.173335 3.419718 3.907025 4.338450 0.000000 4.745087 4.034811 6.914809 6.293494 5.798394 4.629059 2.940899 7.167832 6.862126 7.916699 6.551966 4.616015 4.829361 4.299062 4.659347 4.968899 3.238201 4.769947 3.817246 3.906562 3.360593 2.159611 1.092345 2.165019 3.417940 4.999409 2.496817 0.000000 4.007879 3.513327 7.009474 6.198041 4.889079 3.503862 2.614010 6.985826 6.381972 8.068375 6.706926 3.637859 4.785986 4.479318 5.307194 4.746210 3.536442 5.294841 5.411814 3.413447 3.812629 3.413051 2.156854 1.092123 2.157547 4.323610 4.319319 2.489138 0.000000 4.382913 4.741874 7.416977 6.205716 5.115831 3.386979 4.184243 7.480908 6.065456 8.340539 6.552239 4.936350 5.096124 4.450722 5.348217 4.114808 3.805885 6.293375 6.709227 2.163711 3.364323 3.908125 3.417163 2.163232 1.093220 2.507902 5.000234 4.318696 2.486330 0.000000 3.528028 3.668231 1.446865 2.391409 3.642370 4.507337 4.260380 2.093735 3.370940 2.130618 2.771796 4.494229 2.544328 3.615741 3.516825 4.418692 4.186527 1.471802 3.165837 7.231858 6.938486 6.477480 6.269103 6.566536 7.038014 7.850996 6.558501 6.183533 6.732105 7.535045 0.000000 4.292162 4.488054 2.062764 2.816041 4.504359 5.177115 4.928260 2.937683 3.865663 2.353713 2.799124 5.393030 3.076690 3.822920 3.423758 4.637972 4.440032 2.119321 3.062771 7.460565 7.016742 6.556554 6.543086 7.000011 7.439751 8.057033 6.494112 6.465307 7.288698 8.028718 1.013922 0.000000 2.295629 1.437234 3.077367 3.345678 2.641024 3.290248 2.146519 2.885709 3.963148 4.138806 4.164072 2.123783 2.444178 3.584478 4.080606 4.410932 3.577600 1.468910 3.221576 6.320950 6.243698 5.617752 4.890554 4.930054 5.676555 7.106944 5.949634 4.663675 4.755563 6.062049 2.542993 3.404629 0.000000 3.248596 2.092975 3.805720 4.286125 3.555550 4.186974 2.569699 3.555386 4.939069 4.793903 5.059068 2.488589 3.415470 4.457054 4.863328 5.345059 4.324064 2.132652 3.344000 6.996055 6.832991 6.043171 5.221493 5.370164 6.289488 7.854461 6.281256 4.786492 5.086518 6.707555 3.042304 3.828797 1.012030 0.000000 C11H18BIN3(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 0 311.85327 AuxInfo=1/0/N:24,23,25,22,20,21;14,2,3,1,4,18,19,33,31,13/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;6.4,10.4/rA:34nCCCCHHHHHHHHN4CHHHB4IC3C2C3C3C3C3HHHHHNHNH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;;s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s3s18;s31;s2s18;s33;/rC:-.1483,-2.3098,-.7184;-.2636,-1.385,-1.9215;-3.0561,-2.0143,.6849;-1.6623,-2.3074,1.2657;-.7848,-3.1901,-.8803;.8774,-2.6433,-.5024;.563,-.6434,-1.9168;-3.2222,-2.6316,-.2139;-1.3881,-3.3735,1.2938;-3.8442,-2.2712,1.4079;-1.6046,-1.9115,2.2898;-.1846,-1.9635,-2.8563;-.6943,-1.5382,.4379;.4085,-1.006,1.2571;.0127,-.304,2.0002;.9342,-1.8332,1.7597;1.1114,-.4622,.6173;-1.7724,-.3657,-.3431;-1.0691,1.8303,.0437;4.1343,-.8443,.9997;3.7209,.4223,1.3521;3.1129,1.3333,.5169;2.9082,.9286,-.8098;3.3136,-.3413,-1.2271;3.9188,-1.2268,-.332;4.6114,-1.5234,1.7109;2.781,2.3164,.8579;2.4117,1.6069,-1.5073;3.1539,-.6454,-2.2639;4.2334,-2.218,-.6691;-3.062,-.6138,.3214;-3.2783,-.0068,1.1042;-1.5682,-.8143,-1.7269;-1.9102,-.2133,-2.4659; 0.4783416 0.2851163 0.2178223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 866 866 866 866 866 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -916.621241086724 -916.778430953155 -0.157189866431 -916.941606550148 -0.163175596993 -916.941929083677 -0.000322533529 -916.942006177310 -0.000077093633 -916.942017639853 -0.000011462543 -916.942018404367 -0.000000764514 -916.942018543607 -0.000000139240 -916.942018599004 -0.000000055397 -916.942018632973 -0.000000033969 -916.942018656408 -0.000000023436 -916.942018667054 -0.000000010646 -916.942018668286 -0.000000001232 -916.942018668452 -0.000000000166 -916.942018668514 -0.000000000062 -916.942018669 15 0.7608 7.291377739453e+02 -4.741923515397e+03 1.759522246004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571334978 LenY= 1570578948 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. 0.7608 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 H H H H H H H H N C H H H B I C C C C C C H H H H H N H N H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 1 14 1 0.00000 -0.00017 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00023 0.00001 -0.00000 0.00001 0.00000 0.00000 0.01312 0.33819 0.01291 0.04356 -0.00633 0.04387 0.01040 0.01059 0.00296 0.00125 0.00295 -0.00002 0.00000 0.00001 0.00000 0.00126 -0.19618 -0.00161 -0.01114 0.00847 0.00144 -0.02860 0.00092 -0.00108 -0.00281 -0.00226 0.00668 -0.01833 -0.25889 0.05370 -0.00071 0.02875 0.00478 0.00025 14.74637 380.18513 14.51020 48.96482 -7.12095 49.31757 46.50223 47.32252 13.21533 5.57192 13.19766 -0.00503 0.00058 0.00354 0.00370 0.00045 -0.07000 -0.00057 -0.00397 0.00302 0.00051 -0.01021 0.00033 -0.00039 -0.00100 -0.00080 0.00239 -0.00654 -0.09238 0.01916 -0.00025 0.01026 0.00170 0.00009 5.26187 135.65951 5.17760 17.47187 -2.54093 17.59773 16.59315 16.88585 4.71556 1.98820 4.70925 -0.00180 0.00021 0.00126 0.00132 0.00042 -0.06544 -0.00054 -0.00371 0.00283 0.00048 -0.00954 0.00031 -0.00036 -0.00094 -0.00075 0.00223 -0.00611 -0.08636 0.01791 -0.00024 0.00959 0.00159 0.00008 4.91886 126.81611 4.84008 16.33291 -2.37529 16.45057 15.51148 15.78509 4.40816 1.85859 4.40227 -0.00168 0.00019 0.00118 0.00124 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 0.000600 0.000277 0.000579 0.000830 0.000331 0.000370 0.000135 0.000406 0.000490 0.000445 0.000990 0.000082 0.001473 0.003759 0.004337 0.002042 0.006571 0.001113 0.001562 -0.085821 -0.411792 -0.069364 -0.011968 -0.040967 -0.011592 -0.007160 -0.005213 -0.002655 -0.002228 -0.004586 0.000758 0.000795 0.000439 0.000432 -0.000150 -0.000501 -0.000233 -0.000229 -0.000007 0.000303 -0.000752 -0.000155 0.000031 -0.000176 -0.000342 -0.000274 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-916.9420187 S2=0.760849 S2-1=0. 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