Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 24-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 39 40 209 (5D, 7F) def2SVP 60 60 C1[X(C7H11BN3)] C1[X(C7H11BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 136.906 0 2 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:2.3919,1.228,.82;1.1642,2.1176,.6868;2.9388,1.4597,1.7686;3.1039,1.4112,-.0232;1.1285,2.8636,1.5198;1.2033,2.6952,-.2709;1.9231,-.2199,.82;2.2639,-.6859,.0035;-.0679,1.2245,.7164;-.6346,1.4565,1.5071;.4013,-.2199,.82;-.5278,-1.4946,.9114;-.8639,-2.0343,2.0992;-1.0171,-2.0873,-.1952;-1.6872,-3.1674,2.2317;-.4495,-1.5291,2.9897;-1.8471,-3.223,-.1653;-.726,-1.6247,-1.1552;-2.185,-3.7688,1.0743;-1.9284,-3.5646,3.2258;-2.217,-3.6645,-1.0995;-2.8322,-4.6551,1.1382; /usr/local/CompChem/Gaussian/g16/g16 Output=75.log chk=75.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 12 12 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 7 7 9 9 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 13 14 15 16 17 18 19 20 19 21 22 1.522 1.1192 1.1187 1.5219 1.1188 1.1191 1.522 1.0 1.5219 1.0 1.5222 1.58 1.3472 1.3474 1.4069 1.1046 1.407 1.1047 1.3961 1.0974 1.396 1.0974 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 9 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 110.3269 110.5928 107.9138 107.094 110.3329 110.5985 110.5072 110.3864 107.9592 107.1046 110.5486 110.3522 109.7813 107.9403 109.9239 109.7517 107.9735 109.937 107.9539 126.0154 126.0306 121.3947 121.3947 117.2105 123.4828 115.72 120.7972 123.4969 115.7097 120.7935 118.5252 120.3635 121.1114 118.5054 120.3618 121.1328 118.7792 120.5988 120.6219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 8 8 2 2 10 10 7 7 9 9 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 9 12 7 12 7 12 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 4.8358 123.1299 -116.1737 -113.4615 4.8327 125.5291 125.4449 -116.2609 4.4355 114.5311 -5.2768 -124.8635 115.3286 -6.559 -126.3669 117.9258 -1.9007 -3.0578 -122.8844 -121.3564 118.8171 4.1024 -175.8976 -115.6155 64.3845 -1.3604 178.6396 -121.07 58.93 85.2784 -94.7216 -94.7216 85.2784 179.999 0.0015 -0.001 -179.9985 179.9933 0.0045 -0.0067 -179.9955 0.01 179.9941 -179.9926 -0.0086 0.0051 -179.9962 179.9933 -0.008 -0.0113 -179.9425 -179.9952 0.0736 0.0043 179.9354 -179.9944 -0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 220 A 209 A 352 220 557.4186948451 22 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 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00485 0.00692 0.00864 0.01366 0.01665 0.01708 0.02004 0.02061 0.02096 0.02116 0.02126 0.02141 0.02182 0.02337 0.04221 0.04662 0.05807 0.06152 0.07711 0.07869 0.07951 0.10476 0.11550 0.12651 0.15256 0.15999 0.16000 0.16010 0.16032 0.21531 0.21567 0.22006 0.22900 0.23602 0.24732 0.24999 0.26936 0.28098 0.29222 0.30239 0.30678 0.31650 0.31676 0.31701 0.31861 0.33177 0.33196 0.33741 0.33968 0.33987 0.41047 0.42123 0.43373 0.45966 0.46465 0.47621 0.48459 0.49414 0.54814 -1.05458137e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.90977 2.08273 2.09145 2.75085 2.09145 2.08274 2.75085 1.90932 2.69750 1.90929 2.69741 2.73998 2.64952 2.64951 2.57867 2.05939 2.57868 2.05939 2.67892 2.06336 2.67891 2.06336 2.05847 1.94504 1.92111 1.80973 1.87331 1.96964 1.94572 1.92113 1.94504 1.80974 1.87330 1.94571 1.96964 2.04700 1.89575 2.17558 2.04702 1.89579 2.17600 1.89471 2.19417 2.19431 2.11919 2.11921 2.04479 2.12723 2.01899 2.13623 2.12724 2.01900 2.13621 2.11428 2.06273 2.10614 2.11427 2.06273 2.10615 2.03856 2.12231 2.12231 -0.49396 1.58237 -2.57717 -2.57029 -0.49396 1.62968 1.62968 -2.57718 -0.45353 2.96109 0.37646 -1.21499 2.48356 0.89481 -1.68983 2.96180 0.37631 0.89550 -1.68999 -1.21428 2.48342 -0.15386 2.98759 -2.68761 0.45384 -0.15361 2.98812 -2.68813 0.45360 0.25017 -2.89150 -2.89158 0.24993 3.14136 0.04001 -0.00016 -3.10151 3.14153 0.04015 -0.00014 -3.10152 0.00031 -3.13124 3.09894 -0.03261 0.00030 -3.13124 3.09896 -0.03258 -0.00015 3.14146 3.13115 -0.01043 -0.00015 3.14143 3.13114 -0.01047 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00002 -0.00002 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 -0.00022 -0.00023 -0.00020 -0.00023 -0.00023 -0.00021 -0.00020 -0.00020 -0.00018 0.00020 0.00015 0.00021 0.00015 0.00023 0.00018 0.00008 0.00016 0.00011 0.00019 0.00009 0.00016 -0.00005 -0.00006 -0.00010 -0.00011 -0.00007 -0.00006 0.00000 0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00006 -0.00000 -0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00004 0.00007 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00008 0.00004 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00008 0.00004 -0.00005 0.00010 0.00004 -0.00005 -0.00008 0.00003 0.00002 -0.00005 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00008 -0.00001 0.00004 0.00007 -0.00002 -0.00003 -0.00000 -0.00009 0.00017 0.00001 0.00015 -0.00001 0.00012 -0.00004 -0.00007 0.00010 -0.00011 0.00006 -0.00010 0.00007 0.00005 0.00021 -0.00010 0.00006 -0.00010 -0.00026 0.00004 -0.00012 0.00005 0.00008 0.00023 0.00026 0.00004 -0.00008 0.00001 -0.00011 -0.00004 -0.00014 -0.00001 -0.00011 -0.00000 -0.00000 0.00012 0.00012 0.00001 0.00000 0.00012 0.00011 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00006 0.00005 0.00004 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00004 -0.00005 0.00012 0.00003 -0.00007 -0.00010 0.00002 0.00003 -0.00005 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00017 -0.00015 -0.00021 -0.00019 -0.00016 -0.00023 -0.00023 -0.00020 -0.00027 0.00037 0.00016 0.00035 0.00014 0.00035 0.00013 0.00001 0.00026 0.00000 0.00025 -0.00001 0.00023 0.00000 0.00015 -0.00020 -0.00005 -0.00017 -0.00032 0.00004 -0.00010 0.00001 0.00004 0.00018 0.00022 0.00004 -0.00006 0.00001 -0.00010 -0.00005 -0.00014 -0.00002 -0.00010 -0.00000 -0.00000 0.00011 0.00011 0.00001 0.00000 0.00010 0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 2.90976 2.08272 2.09145 2.75080 2.09145 2.08272 2.75080 1.90931 2.69750 1.90930 2.69747 2.74004 2.64957 2.64956 2.57866 2.05937 2.57866 2.05937 2.67892 2.06336 2.67892 2.06336 2.05846 1.94505 1.92112 1.80973 1.87332 1.96960 1.94575 1.92113 1.94506 1.80972 1.87331 1.94575 1.96959 2.04704 1.89570 2.17571 2.04705 1.89572 2.17589 1.89473 2.19420 2.19426 2.11920 2.11921 2.04477 2.12723 2.01898 2.13624 2.12724 2.01898 2.13624 2.11429 2.06272 2.10613 2.11429 2.06272 2.10613 2.03855 2.12232 2.12232 -0.49413 1.58223 -2.57738 -2.57048 -0.49412 1.62945 1.62945 -2.57738 -0.45380 2.96147 0.37662 -1.21464 2.48370 0.89516 -1.68969 2.96181 0.37657 0.89550 -1.68974 -1.21429 2.48365 -0.15386 2.98774 -2.68781 0.45379 -0.15378 2.98780 -2.68809 0.45350 0.25018 -2.89146 -2.89140 0.25015 3.14140 0.03995 -0.00015 -3.10160 3.14148 0.04002 -0.00016 -3.10162 0.00030 -3.13124 3.09905 -0.03249 0.00030 -3.13124 3.09906 -0.03248 -0.00015 3.14145 3.13115 -0.01044 -0.00015 3.14144 3.13115 -0.01045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000620 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.756081e-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 1 1 1 1 2 2 2 7 7 9 9 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 13 14 15 16 17 18 19 20 19 21 22 1.5398 1.1021 1.1067 1.4557 1.1067 1.1021 1.4557 1.0104 1.4275 1.0104 1.4274 1.4499 1.4021 1.4021 1.3646 1.0898 1.3646 1.0898 1.4176 1.0919 1.4176 1.0919 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 9 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4425 110.0717 103.6901 107.3328 112.8523 111.4815 110.0725 111.4426 103.6907 107.3321 111.4807 112.8522 117.2843 108.6186 124.6518 117.2856 108.6208 124.6754 108.5591 125.7165 125.7245 121.4204 121.4218 117.1578 121.8814 115.6796 122.3969 121.882 115.6804 122.3956 121.139 118.1854 120.673 121.1386 118.1855 120.6733 116.8011 121.5992 121.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 8 8 2 2 10 10 7 7 9 9 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 9 12 7 12 7 12 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 -28.3017 90.6633 -147.6609 -147.267 -28.3019 93.3738 93.3737 -147.6613 -25.9855 169.6581 21.5695 -69.614 142.2974 51.2687 -96.8199 169.6986 21.5611 51.3082 -96.8292 -69.573 142.2895 -8.8156 171.1765 -153.989 26.0031 -8.8013 171.2066 -154.0184 25.9895 14.3337 -165.6709 -165.6756 14.3199 179.9864 2.2924 -0.0092 -177.7032 179.9963 2.3006 -0.0081 -177.7037 0.0175 -179.4068 177.5562 -1.8682 0.0169 -179.4071 177.5573 -1.8667 -0.0085 179.9926 179.4016 -0.5973 -0.0084 179.9904 179.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0118928892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:2.3919,1.228,.82;1.1642,2.1176,.6868;2.9388,1.4597,1.7686;3.1039,1.4112,-.0232;1.1285,2.8636,1.5198;1.2033,2.6952,-.2709;1.9231,-.2199,.82;2.2639,-.6859,.0035;-.0679,1.2245,.7164;-.6346,1.4564,1.5071;.4013,-.2199,.82;-.5278,-1.4946,.9114;-.8639,-2.0343,2.0992;-1.0171,-2.0873,-.1952;-1.6872,-3.1674,2.2317;-.4495,-1.5291,2.9897;-1.8471,-3.223,-.1653;-.726,-1.6247,-1.1552;-2.185,-3.7688,1.0743;-1.9284,-3.5646,3.2258;-2.217,-3.6645,-1.0995;-2.8322,-4.6551,1.1382; 0.000000 1.521977 0.000000 1.119213 2.180024 0.000000 1.118685 2.183019 1.800041 0.000000 2.182029 1.118819 2.304416 2.897008 0.000000 2.180703 1.119104 2.949256 2.306981 1.800183 0.000000 1.521861 2.461171 2.179999 2.182989 3.260240 3.194623 0.000000 2.084742 3.088025 2.859147 2.259220 4.023394 3.554138 1.000000 0.000000 2.462020 1.522035 3.194228 3.262241 2.182607 2.180315 2.461936 3.097618 0.000000 3.111877 2.084543 3.582973 4.039760 2.255824 2.841353 3.134308 3.905320 1.000000 0.000000 2.461488 2.462384 3.187472 3.267310 3.244464 3.214135 1.521858 2.086448 1.522152 2.086867 0.000000 3.993163 3.995092 4.634640 4.744028 4.701855 4.684915 2.764091 3.044948 2.764538 3.012431 1.580000 0.000000 4.783200 4.831747 5.174744 5.667344 5.319315 5.679637 3.563122 3.999107 3.628374 3.548040 2.555201 1.347205 0.000000 4.862443 4.818415 5.664569 5.408453 5.661893 5.273331 3.628083 3.573273 3.563707 3.950003 2.555368 1.347401 2.300113 0.000000 6.160465 6.200623 6.559313 7.000141 6.693904 6.999097 4.869816 5.170437 4.920005 4.797201 3.878457 2.426016 1.406878 2.739590 0.000000 4.514722 4.604927 4.680245 5.509014 4.893537 5.586383 3.471464 4.122002 3.591037 3.338563 2.673119 2.080062 1.104584 3.282962 2.188772 0.000000 6.225076 6.189952 6.969441 6.782916 6.981471 6.658860 4.919809 4.833817 4.870596 5.115094 3.878782 2.426422 2.740030 1.406963 2.402983 3.844129 0.000000 4.664828 4.579338 5.611865 5.016551 5.544363 4.813032 3.590659 3.341163 3.471844 4.073007 2.673146 2.080179 3.282919 1.104658 3.843758 4.155236 2.188871 0.000000 6.780919 6.783534 7.353445 7.483910 7.427441 7.421093 5.434751 5.517575 5.435305 5.467554 4.398686 2.818686 2.409202 2.408938 1.396081 3.420149 1.395977 3.419984 0.000000 6.886408 6.949689 7.145470 7.787098 7.319703 7.824310 5.640031 6.020455 5.717868 5.462560 4.733177 3.406365 2.178195 3.836212 1.097428 2.527158 3.409309 4.939872 2.176390 0.000000 6.990180 6.932175 7.814446 7.431820 7.789040 7.268391 5.717550 5.492423 5.640707 5.960028 4.733404 3.406721 3.836649 2.178261 3.409470 4.940239 1.097436 2.527197 2.176527 4.336101 0.000000 7.874182 7.876742 8.431627 8.566489 8.506670 8.502721 6.510392 6.558324 6.510586 6.505082 5.497950 3.917950 3.415557 3.415524 2.172506 4.344794 2.172657 4.344956 1.099264 2.522686 2.523319 0.000000 C7H11BN3(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 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:-3.2606,.1445,-.7494;-3.2632,-.0965,.7534;-3.7232,1.136,-.9849;-3.8681,-.6347,-1.2739;-3.8041,.7282,1.2817;-3.7991,-1.0489,.9945;-1.816,.1081,-1.2268;-1.6798,-.6746,-1.834;-1.8161,-.1707,1.2193;-1.6318,.5675,1.8682;-.921,-.023,-.0029;.6589,-.0085,-.0015;1.3501,1.1474,.0349;1.3715,-1.1515,-.0366;2.7555,1.2116,.0378;.7418,2.069,.0633;2.7779,-1.1901,-.0371;.7801,-2.0841,-.0661;3.4775,.0173,.0009;3.2664,2.1824,.0682;3.3064,-2.1514,-.0667;4.5767,.0277,.0029; 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0.000000 1.539785 0.000000 1.102136 2.196910 0.000000 1.106748 2.183013 1.779437 0.000000 2.183024 1.106749 2.376827 3.044139 0.000000 2.196911 1.102136 2.762413 2.376815 1.779431 0.000000 1.455687 2.356041 2.140061 2.126940 2.894885 3.276546 0.000000 2.118562 3.301650 2.590415 2.472118 3.850930 4.135986 1.010369 0.000000 2.356052 1.455689 3.276551 2.894886 2.126932 2.140062 2.317791 3.252176 0.000000 3.301703 2.118565 4.136115 3.850806 2.472320 2.590187 3.252354 4.186926 1.010355 0.000000 2.341683 2.341677 3.241679 2.930633 2.930701 3.241628 1.427455 2.167619 1.427407 2.167787 0.000000 3.741471 3.741538 4.595130 4.237030 4.237313 4.595087 2.560556 2.903636 2.560604 2.904044 1.449937 0.000000 4.441301 4.786303 5.117004 4.952194 5.184169 5.726338 3.028685 2.962202 3.814078 4.231518 2.487504 1.402067 0.000000 4.786272 4.441431 5.726409 5.183904 4.952552 5.117014 3.814066 4.231079 3.028816 2.962630 2.487515 1.402060 2.392927 0.000000 5.795331 6.066192 6.480503 6.260035 6.446804 6.976011 4.388921 4.255285 4.968525 5.227132 3.745358 2.418440 1.364576 2.764171 0.000000 4.089165 4.719806 4.580870 4.645003 5.049260 5.713903 2.636915 2.342325 4.048471 4.632354 2.642900 2.116045 1.089780 3.360185 2.154808 0.000000 6.066142 5.795468 6.976074 6.446492 6.260429 6.480515 4.968491 5.226659 4.389050 4.255737 3.745371 2.418442 2.764181 1.364579 2.414866 3.852156 0.000000 4.719844 4.089338 5.714021 5.049095 4.645364 4.580928 4.048530 4.631984 2.637107 2.342652 2.642940 2.116049 3.360194 1.089782 3.852149 4.222864 2.154798 0.000000 6.545089 6.545188 7.351799 6.960874 6.961248 7.351776 5.251016 5.282882 5.251101 5.283365 4.288201 2.838264 2.423303 2.423296 1.417623 3.426448 1.417618 3.426435 0.000000 6.456211 6.888483 7.030984 6.923893 7.221741 7.838467 5.007238 4.705041 5.901321 6.220319 4.599536 3.391732 2.112290 3.855611 1.091883 2.464739 3.419297 4.943025 2.186578 0.000000 6.888450 6.456369 7.838542 7.221447 6.924306 7.031018 5.901306 6.219843 5.007390 4.705450 4.599551 3.391733 3.855621 2.112293 3.419300 4.943032 1.091883 2.464722 2.186577 4.347862 0.000000 7.627895 7.627999 8.424180 8.027339 8.027723 8.424163 6.318023 6.297815 6.318114 6.298300 5.377495 3.927558 3.413205 3.413202 2.194190 4.336613 2.194189 4.336603 1.089295 2.545439 2.545446 0.000000 C7H11BN3(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 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:-3.1108,.7148,-.2861;-3.111,-.7148,.2859;-3.8321,1.3599,.2415;-3.4036,.697,-1.3533;-3.404,-.6969,1.353;-3.8321,-1.3598,-.2419;-1.7327,1.1528,-.1186;-1.4617,2.0132,-.5737;-1.7328,-1.1528,.1189;-1.4621,-2.0135,.5735;-.8994,0,.0001;.5505,0,0;1.2814,1.1835,.1757;1.2815,-1.1835,-.1757;2.646,1.1943,.1775;.6902,2.0824,.349;2.646,-1.1943,-.1775;.6902,-2.0824,-.349;3.3888,0,0;3.1539,2.1489,.3293;3.154,-2.1488,-.3293;4.4781,0,0; 3.2180373 0.6463471 0.5485076 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 0.7805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H H H N H N H B N C C C H C H C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 -0.00004 -0.00010 0.00003 0.00004 0.00003 0.00005 0.01004 -0.00006 0.00968 -0.00005 -0.01012 0.07403 0.04418 0.04417 -0.04638 -0.00470 -0.04634 -0.00470 0.08724 0.00144 0.00144 -0.00755 -0.04589 -0.11544 0.11858 0.19787 0.11670 0.22584 3.24379 -0.28296 3.12625 -0.23060 -14.51231 23.92080 49.66770 49.65383 -52.13685 -21.01906 -52.10027 -21.02423 98.07826 6.45228 6.44062 -33.73771 -0.01637 -0.04119 0.04231 0.07060 0.04164 0.08058 1.15747 -0.10097 1.11552 -0.08228 -5.17835 8.53554 17.72267 17.71772 -18.60373 -7.50012 -18.59067 -7.50197 34.99676 2.30233 2.29817 -12.03845 -0.01531 -0.03851 0.03955 0.06600 0.03893 0.07533 1.08201 -0.09438 1.04280 -0.07692 -4.84078 7.97912 16.56736 16.56274 -17.39098 -7.01120 -17.37878 -7.01293 32.71538 2.15225 2.14836 -11.25369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003264 0.003190 0.001560 0.001515 0.001527 0.001552 0.005388 0.002293 0.005193 0.002267 0.013903 -0.340540 -0.167403 -0.167352 0.064956 -0.009148 0.064585 -0.009927 -0.257206 0.005832 0.005755 0.037733 -0.002188 -0.002103 -0.000675 -0.000780 -0.000771 -0.000696 -0.008005 -0.002220 -0.007615 -0.002467 -0.010068 -0.344558 -0.157782 -0.157837 0.055454 0.013086 0.055624 0.013874 -0.279804 0.000313 0.000387 -0.038106 -0.001077 -0.001087 -0.000885 -0.000735 -0.000757 -0.000855 0.002617 -0.000072 0.002422 0.000201 -0.003836 0.685098 0.325185 0.325189 -0.120410 -0.003938 -0.120209 -0.003947 0.537011 -0.006145 -0.006142 0.000373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000010 -0.000115 -0.000638 0.000380 -0.000434 0.000572 -0.003681 0.001067 0.004675 -0.000864 0.000277 0.000062 0.001073 -0.001226 -0.006964 -0.021724 0.007118 0.021300 0.000246 -0.001980 0.002061 0.000718 -0.000787 0.000680 0.000426 0.000572 -0.000587 -0.000418 0.012281 0.003481 -0.012406 -0.003606 -0.000021 0.000154 -0.005018 0.004520 0.001651 -0.000311 -0.001444 0.000304 -0.000917 -0.000018 0.000032 0.000084 -0.000109 -0.000156 -0.000148 0.000154 0.000158 -0.000145 -0.003714 0.001595 -0.004778 0.001539 0.002383 -0.036864 -0.018166 -0.018122 0.005453 0.000063 0.005396 0.000107 -0.026233 0.000217 0.000215 -0.001276 0.0174 0.9939 0.1089 0.1722 -0.1103 0.9789 0.9849 0.0017 -0.1731 -0.0022 -0.0012 0.0034 -0.295 -0.161 0.457 -0.105 -0.058 0.163 -0.098 -0.054 0.152 1 C 13 0.0025 0.9891 0.1471 -0.1561 -0.1449 0.9771 0.9877 -0.0254 0.154 -0.0021 -0.0012 0.0033 -0.285 -0.157 0.443 -0.102 -0.056 0.158 -0.095 -0.052 0.148 2 C 13 -0.0869 0.2913 0.9527 0.291 0.922 -0.2553 0.9528 -0.255 0.1649 -0.001 -8.0E-4 0.0018 -0.517 -0.446 0.963 -0.184 -0.159 0.344 -0.172 -0.149 0.321 3 H 1 -0.0873 -0.6172 0.7819 -0.2695 0.7703 0.578 0.959 0.1603 0.2336 -9.0E-4 -8.0E-4 0.0017 -0.491 -0.425 0.917 -0.175 -0.152 0.327 -0.164 -0.142 0.306 4 H 1 0.1048 -0.5378 0.8365 0.2759 0.8239 0.4951 0.9555 -0.1789 -0.2347 -9.0E-4 -8.0E-4 0.0018 -0.497 -0.438 0.935 -0.177 -0.156 0.334 -0.166 -0.146 0.312 5 H 1 0.0666 0.3831 0.9213 -0.278 0.8939 -0.3516 0.9583 0.2327 -0.166 -9.0E-4 -8.0E-4 0.0018 -0.505 -0.436 0.941 -0.18 -0.156 0.336 -0.168 -0.145 0.314 6 H 1 -0.0923 0.9184 0.3848 0.6785 0.3409 -0.6508 0.7288 -0.201 0.6545 -0.0092 -0.0082 0.0174 -0.355 -0.318 0.672 -0.126 -0.113 0.24 -0.118 -0.106 0.224 7 N 14 0.2693 0.712 -0.6484 -0.5679 0.6612 0.4902 0.7778 0.2363 0.5824 -0.0033 -0.002 0.0052 -1.745 -1.043 2.787 -0.623 -0.372 0.995 -0.582 -0.348 0.93 8 H 1 0.1244 0.8706 0.476 0.6843 -0.4227 0.5942 0.7185 0.2518 -0.6483 -0.0096 -0.0085 0.018 -0.369 -0.327 0.695 -0.132 -0.117 0.248 -0.123 -0.109 0.232 9 N 14 -0.2632 0.7605 -0.5936 0.5808 0.6162 0.5319 0.7703 -0.2048 -0.6039 -0.0034 -0.002 0.0053 -1.798 -1.042 2.84 -0.642 -0.372 1.013 -0.6 -0.348 0.947 10 H 1 -0.0108 0.9472 -0.3206 -0.0041 0.3205 0.9472 0.9999 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-0.009634220 -0.004830311 -0.005593958 0.009349828 -0.050598323 0.032073801 -0.001153946 0.012873028 -0.017727648 -0.005831692 0.047334265 -0.040706639 0.009030200 -0.021134622 0.007521866 0.004823737 0.013610240 0.020209347 -0.002052496 0.051254800 0.070881962 -0.005949912 -0.021701617 -0.035984914 0.067269638 -0.032114390 -0.037906512 -0.061933848 0.027675734 0.037096196 0.003789249 -0.003469491 -0.005060991 -0.005259540 0.026507957 0.037230088 -0.009166978 -0.003375674 -0.004395498 0.005983867 -0.021284643 -0.029112731 0.002193867 0.002879426 0.004275744 -0.003043703 0.003359347 0.004300768 0.002450134 0.003270221 0.004426918 -0.000335804 0.070881962 0.023780715 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7783 0.7777 0.7786 0.7806 0.7811 0.7808 0.7804 0.7801 0.7803 0.7807 0.7809 0.7810 0.7810 0.7809 0.7809 0.7809 open 1 1 1 -462.055487323320 -462.055537971768 -0.000050648448 -462.055541132383 -0.000003160615 -462.055541205638 -0.000000073255 -462.055541230419 -0.000000024781 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NGot= 1572864000 LenX= 1572761578 LenY= 1572712737 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. 0.7809 (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 C C H H H H N H N H B N C C C H C H C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 -0.00081 -0.00081 0.00021 0.00027 0.00027 0.00021 0.00269 -0.00010 0.00269 -0.00010 -0.00154 0.04325 0.04854 0.04854 -0.04889 -0.00483 -0.04889 -0.00483 0.09457 0.00161 0.00161 -0.00790 -0.91243 -0.91326 0.93349 1.20679 1.20780 0.93384 0.86877 -0.46622 0.86883 -0.46851 -2.20656 13.97394 54.56518 54.56600 -54.96409 -21.58111 -54.96419 -21.58133 106.31470 7.20392 7.20405 -35.30937 -0.32558 -0.32587 0.33309 0.43061 0.43097 0.33322 0.31000 -0.16636 0.31002 -0.16718 -0.78735 4.98625 19.47021 19.47051 -19.61256 -7.70068 -19.61259 -7.70075 37.93573 2.57054 2.57059 -12.59926 -0.30435 -0.30463 0.31138 0.40254 0.40288 0.31150 0.28979 -0.15552 0.28981 -0.15628 -0.73603 4.66120 18.20099 18.20126 -18.33405 -7.19868 -18.33408 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0.55481 0.56364 0.56747 0.56921 0.58655 0.59037 0.59271 0.60501 0.61584 0.64089 0.64335 0.68771 0.68779 0.69481 0.71325 0.72680 0.73459 0.74461 0.75228 0.75384 0.75700 0.76131 0.77666 0.78035 0.79544 0.80645 0.80786 0.81881 0.84655 0.84734 0.87139 0.89713 0.91081 0.93560 0.95023 0.98062 1.00145 1.05550 1.05768 1.08637 1.09067 1.12360 1.17569 1.19231 1.19542 1.24075 1.24604 1.25628 1.29236 1.32583 1.33701 1.35629 1.37029 1.38452 1.39049 1.42434 1.43210 1.44643 1.47662 1.48106 1.53148 1.65395 1.69491 1.73447 1.74884 1.75662 1.77339 1.79206 1.80184 1.81954 1.83715 1.84678 1.84744 1.85666 1.86413 1.87803 1.89413 1.89919 1.90924 1.92467 1.94936 1.96835 1.98563 1.99764 2.00590 2.04027 2.04453 2.05197 2.07093 2.08040 2.08223 2.10345 2.11466 2.15442 2.19606 2.21236 2.22670 2.26622 2.26626 2.31229 2.31664 2.40009 2.41806 2.44182 2.44219 2.48617 2.49398 2.51585 2.51900 2.52589 2.57331 2.67671 2.70463 2.72426 2.72920 2.75013 2.80036 2.80931 2.81690 2.83135 2.83215 2.86313 2.89034 2.91408 2.97806 3.00707 3.02956 3.04692 3.04788 3.05268 3.09482 3.17950 3.18896 3.20380 3.28173 3.38435 3.50987 3.53746 3.74583 2-A. -8.41082924e-01 -3.51864058e-04 -2.71122839e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1378 -0.0009 -0.0007 2.1378 -60.9123 -57.5604 -68.4984 0.0023 0.0013 -1.9539 1.4114 4.7633 -6.1747 0.0023 0.0013 -1.9539 -23.4282 -0.0085 -0.0011 -2.5809 -0.0045 -0.0020 -12.3250 0.0004 -0.0018 7.0958 -2087.2928 -429.3136 -102.6610 0.0089 0.0023 0.0179 -8.5506 0.0027 -5.5085 -417.6366 -405.5215 -100.8572 1.9728 0.0017 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -462.0555412 0.780935 0. 0.750597 5.072E-9 9.124E-6 0.8579814,0.6525814,-1.5105628,0.336217,3.322722,-2.5678333 C01 [X(C7H11B1N3)] 0.4936357 0.679759 -0.0408917 -0.000011363 -0.000008689 -0.000005583 -0.000006717 -0.000007446 0.000008536 -0.000002976 -0.000005804 -0.000000092 0.000000625 0.000000796 0.000001509 0.000001265 0.000000558 -0.000001219 -0.000005144 -0.000005588 0.000000081 0.000014642 -0.000003547 0.000004759 0.000000439 0.000008209 0.000005235 0.000007624 0.000030686 -0.000017802 -0.000004064 -0.000006033 -0.000000512 0.000020829 0.000004000 0.000002732 0.000001764 0.000013282 0.000003158 -0.000005045 -0.000016382 0.000024247 -0.000020384 -0.000011342 -0.000027375 0.000005090 0.000007448 -0.000002634 -0.000000783 -0.000001541 -0.000004602 0.000008294 0.000009356 0.000000393 0.000000390 0.000000118 0.000006282 -0.000005555 -0.000009064 0.000003141 -0.000001305 0.000000861 0.000001086 0.000001184 -0.000001000 -0.000000898 0.000001190 0.000001126 -0.000000443 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:2.2653,1.1797,1.0838;1.1299,1.9638,.4003;2.742,1.7734,1.8807;3.0506,.9277,.3458;.6885,2.6892,1.1101;1.5,2.5357,-.4661;1.6041,-.0152,1.5876;2.193,-.7575,1.9382;.1731,.9314,.0293;-.7339,1.2357,-.2958;.3994,-.2154,.8485;-.4516,-1.3873,.9182;-.3199,-2.3258,1.9514;-1.4413,-1.6303,-.0448;-1.1158,-3.4318,2.0263;.4297,-2.0937,2.7076;-2.2472,-2.73,.0116;-1.4969,-.9067,-.8578;-2.1175,-3.6812,1.0547;-.9676,-4.1181,2.8624;-2.9917,-2.8647,-.7757;-2.7568,-4.5616,1.1071; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 60 C1[X(C7H11BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:2.2653,1.1797,1.0838;1.1299,1.9638,.4003;2.742,1.7734,1.8807;3.0506,.9277,.3458;.6885,2.6892,1.1101;1.5,2.5357,-.4661;1.6041,-.0152,1.5876;2.193,-.7575,1.9382;.1731,.9314,.0293;-.7339,1.2357,-.2958;.3994,-.2154,.8485;-.4516,-1.3873,.9182;-.3199,-2.3258,1.9514;-1.4413,-1.6303,-.0448;-1.1158,-3.4318,2.0263;.4297,-2.0937,2.7076;-2.2472,-2.73,.0116;-1.4969,-.9067,-.8578;-2.1175,-3.6812,1.0547;-.9676,-4.1181,2.8624;-2.9917,-2.8647,-.7757;-2.7568,-4.5616,1.1071; 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 12 12 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "75.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 1 1 1 1 2 2 2 7 7 9 9 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 13 14 15 16 17 18 19 20 19 21 22 1.5398 1.1021 1.1067 1.4557 1.1067 1.1021 1.4557 1.0104 1.4275 1.0104 1.4274 1.4499 1.4021 1.4021 1.3646 1.0898 1.3646 1.0898 1.4176 1.0919 1.4176 1.0919 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 9 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4425 110.0717 103.6901 107.3328 112.8523 111.4815 110.0725 111.4426 103.6907 107.3321 111.4807 112.8522 117.2843 108.6186 124.6518 117.2856 108.6208 124.6754 108.5591 125.7165 125.7245 121.4204 121.4218 117.1578 121.8814 115.6796 122.3969 121.882 115.6804 122.3956 121.139 118.1854 120.673 121.1386 118.1855 120.6733 116.8011 121.5992 121.5996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 8 8 2 2 10 10 7 7 9 9 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 9 12 7 12 7 12 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 -28.3017 90.6633 -147.6609 -147.267 -28.3019 93.3738 93.3737 -147.6613 -25.9855 169.6581 21.5695 -69.614 142.2974 51.2687 -96.8199 169.6986 21.5611 51.3082 -96.8292 -69.573 142.2895 -8.8156 171.1765 -153.989 26.0031 -8.8013 171.2066 -154.0184 25.9895 14.3337 -165.6709 -165.6756 14.3199 179.9864 2.2924 -0.0092 -177.7032 179.9963 2.3006 -0.0081 -177.7037 0.0175 -179.4068 177.5562 -1.8682 0.0169 -179.4071 177.5573 -1.8667 -0.0085 179.9926 179.4016 -0.5973 -0.0084 179.9904 179.4013 -0.5999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00274 0.00438 0.00506 0.00528 0.00801 0.00985 0.01196 0.01325 0.01568 0.01787 0.01810 0.02172 0.02366 0.02720 0.02773 0.04143 0.04615 0.04714 0.05622 0.06820 0.07507 0.08362 0.08443 0.09461 0.10539 0.10807 0.11251 0.11748 0.12293 0.12692 0.15666 0.16828 0.18542 0.18938 0.19837 0.21179 0.24480 0.25650 0.28870 0.29901 0.31887 0.32341 0.33145 0.33356 0.33781 0.36020 0.36135 0.36278 0.36708 0.36937 0.37043 0.37278 0.37498 0.37520 0.41657 0.44394 0.47182 0.48615 0.48619 0.56156 Angle between quadratic step and forces= 73.35 degrees. 1 2 0.00016210 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.90977 2.08273 2.09145 2.75085 2.09145 2.08274 2.75085 1.90932 2.69750 1.90929 2.69741 2.73998 2.64952 2.64951 2.57867 2.05939 2.57868 2.05939 2.67892 2.06336 2.67891 2.06336 2.05847 1.94504 1.92111 1.80973 1.87331 1.96964 1.94572 1.92113 1.94504 1.80974 1.87330 1.94571 1.96964 2.04700 1.89575 2.17558 2.04702 1.89579 2.17600 1.89471 2.19417 2.19431 2.11919 2.11921 2.04479 2.12723 2.01899 2.13623 2.12724 2.01900 2.13621 2.11428 2.06273 2.10614 2.11427 2.06273 2.10615 2.03856 2.12231 2.12231 -0.49396 1.58237 -2.57717 -2.57029 -0.49396 1.62968 1.62968 -2.57718 -0.45353 2.96109 0.37646 -1.21499 2.48356 0.89481 -1.68983 2.96180 0.37631 0.89550 -1.68999 -1.21428 2.48342 -0.15386 2.98759 -2.68761 0.45384 -0.15361 2.98812 -2.68813 0.45360 0.25017 -2.89150 -2.89158 0.24993 3.14136 0.04001 -0.00016 -3.10151 3.14153 0.04015 -0.00014 -3.10152 0.00031 -3.13124 3.09894 -0.03261 0.00030 -3.13124 3.09896 -0.03258 -0.00015 3.14146 3.13115 -0.01043 -0.00015 3.14143 3.13114 -0.01047 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00007 0.00004 0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00005 -0.00003 0.00023 0.00003 -0.00007 -0.00018 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00016 -0.00014 -0.00019 -0.00018 -0.00015 -0.00021 -0.00020 -0.00018 -0.00023 0.00056 0.00011 0.00055 0.00010 0.00054 0.00009 -0.00015 0.00025 -0.00015 0.00025 -0.00016 0.00024 0.00005 0.00019 -0.00036 -0.00022 -0.00020 -0.00034 0.00015 0.00001 -0.00001 0.00007 0.00016 0.00023 0.00008 -0.00004 0.00001 -0.00012 -0.00009 -0.00018 -0.00001 -0.00011 -0.00000 -0.00000 0.00013 0.00013 0.00001 0.00000 0.00011 0.00010 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00007 0.00004 0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00005 -0.00003 0.00023 0.00003 -0.00007 -0.00018 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00016 -0.00014 -0.00019 -0.00018 -0.00015 -0.00021 -0.00020 -0.00018 -0.00023 0.00056 0.00011 0.00055 0.00010 0.00054 0.00009 -0.00015 0.00025 -0.00015 0.00025 -0.00016 0.00024 0.00005 0.00019 -0.00036 -0.00022 -0.00020 -0.00034 0.00015 0.00001 -0.00001 0.00007 0.00016 0.00023 0.00008 -0.00004 0.00001 -0.00012 -0.00009 -0.00018 -0.00001 -0.00011 -0.00000 -0.00000 0.00013 0.00013 0.00001 0.00000 0.00011 0.00010 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 2.90974 2.08272 2.09145 2.75082 2.09145 2.08272 2.75082 1.90930 2.69748 1.90930 2.69748 2.74002 2.64957 2.64957 2.57866 2.05937 2.57866 2.05937 2.67892 2.06336 2.67892 2.06336 2.05846 1.94505 1.92112 1.80973 1.87331 1.96960 1.94574 1.92112 1.94506 1.80973 1.87331 1.94574 1.96960 2.04705 1.89572 2.17581 2.04705 1.89572 2.17581 1.89472 2.19423 2.19423 2.11921 2.11921 2.04477 2.12723 2.01898 2.13625 2.12723 2.01898 2.13625 2.11429 2.06272 2.10613 2.11429 2.06272 2.10613 2.03855 2.12232 2.12232 -0.49412 1.58224 -2.57736 -2.57047 -0.49412 1.62947 1.62947 -2.57736 -0.45377 2.96165 0.37657 -1.21444 2.48366 0.89535 -1.68974 2.96165 0.37657 0.89535 -1.68974 -1.21444 2.48366 -0.15381 2.98778 -2.68798 0.45362 -0.15381 2.98778 -2.68798 0.45361 0.25016 -2.89143 -2.89143 0.25016 3.14144 0.03997 -0.00015 -3.10162 3.14144 0.03997 -0.00015 -3.10162 0.00030 -3.13124 3.09907 -0.03248 0.00030 -3.13124 3.09907 -0.03248 -0.00015 3.14144 3.13115 -0.01045 -0.00015 3.14144 3.13115 -0.01045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000548 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.193409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 7 7 9 9 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 13 14 15 16 17 18 19 20 19 21 22 1.5398 1.1021 1.1067 1.4557 1.1067 1.1021 1.4557 1.0104 1.4275 1.0104 1.4274 1.4499 1.4021 1.4021 1.3646 1.0898 1.3646 1.0898 1.4176 1.0919 1.4176 1.0919 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 9 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4425 110.0717 103.6901 107.3328 112.8523 111.4815 110.0725 111.4426 103.6907 107.3321 111.4807 112.8522 117.2843 108.6186 124.6518 117.2856 108.6208 124.6754 108.5591 125.7165 125.7245 121.4204 121.4218 117.1578 121.8814 115.6796 122.3969 121.882 115.6804 122.3956 121.139 118.1854 120.673 121.1386 118.1855 120.6733 116.8011 121.5992 121.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 8 8 2 2 10 10 7 7 9 9 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 9 12 7 12 7 12 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 -28.3017 90.6633 -147.6609 -147.267 -28.3019 93.3738 93.3737 -147.6613 -25.9855 169.6581 21.5695 -69.614 142.2974 51.2687 -96.8199 169.6986 21.5611 51.3082 -96.8292 -69.573 142.2895 -8.8156 171.1765 -153.989 26.0031 -8.8013 171.2066 -154.0184 25.9895 14.3337 -165.6709 -165.6756 14.3199 179.9864 2.2924 -0.0092 -177.7032 179.9963 2.3006 -0.0081 -177.7037 0.0175 -179.4068 177.5562 -1.8682 0.0169 -179.4071 177.5573 -1.8667 -0.0085 179.9926 179.4016 -0.5973 -0.0084 179.9904 179.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 220 A 209 A 209 352 220 40 39 571.8492762431 22 22 22 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 -0.0126777100 0.000000 1.539785 0.000000 1.102136 2.196910 0.000000 1.106748 2.183013 1.779437 0.000000 2.183024 1.106749 2.376827 3.044139 0.000000 2.196911 1.102136 2.762413 2.376815 1.779431 0.000000 1.455687 2.356041 2.140061 2.126940 2.894885 3.276546 0.000000 2.118562 3.301650 2.590415 2.472118 3.850930 4.135986 1.010369 0.000000 2.356052 1.455689 3.276551 2.894886 2.126932 2.140062 2.317791 3.252176 0.000000 3.301703 2.118565 4.136115 3.850806 2.472320 2.590187 3.252354 4.186926 1.010355 0.000000 2.341683 2.341677 3.241679 2.930633 2.930701 3.241628 1.427455 2.167619 1.427407 2.167787 0.000000 3.741471 3.741538 4.595130 4.237030 4.237313 4.595087 2.560556 2.903636 2.560604 2.904044 1.449937 0.000000 4.441301 4.786303 5.117004 4.952194 5.184169 5.726338 3.028685 2.962202 3.814078 4.231518 2.487504 1.402067 0.000000 4.786272 4.441431 5.726409 5.183904 4.952552 5.117014 3.814066 4.231079 3.028816 2.962630 2.487515 1.402060 2.392927 0.000000 5.795331 6.066192 6.480503 6.260035 6.446804 6.976011 4.388921 4.255285 4.968525 5.227132 3.745358 2.418440 1.364576 2.764171 0.000000 4.089165 4.719806 4.580870 4.645003 5.049260 5.713903 2.636915 2.342325 4.048471 4.632354 2.642900 2.116045 1.089780 3.360185 2.154808 0.000000 6.066142 5.795468 6.976074 6.446492 6.260429 6.480515 4.968491 5.226659 4.389050 4.255737 3.745371 2.418442 2.764181 1.364579 2.414866 3.852156 0.000000 4.719844 4.089338 5.714021 5.049095 4.645364 4.580928 4.048530 4.631984 2.637107 2.342652 2.642940 2.116049 3.360194 1.089782 3.852149 4.222864 2.154798 0.000000 6.545089 6.545188 7.351799 6.960874 6.961248 7.351776 5.251016 5.282882 5.251101 5.283365 4.288201 2.838264 2.423303 2.423296 1.417623 3.426448 1.417618 3.426435 0.000000 6.456211 6.888483 7.030984 6.923893 7.221741 7.838467 5.007238 4.705041 5.901321 6.220319 4.599536 3.391732 2.112290 3.855611 1.091883 2.464739 3.419297 4.943025 2.186578 0.000000 6.888450 6.456369 7.838542 7.221447 6.924306 7.031018 5.901306 6.219843 5.007390 4.705450 4.599551 3.391733 3.855621 2.112293 3.419300 4.943032 1.091883 2.464722 2.186577 4.347862 0.000000 7.627895 7.627999 8.424180 8.027339 8.027723 8.424163 6.318023 6.297815 6.318114 6.298300 5.377495 3.927558 3.413205 3.413202 2.194190 4.336613 2.194189 4.336603 1.089295 2.545439 2.545446 0.000000 C7H11BN3(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 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:-3.1108,.7148,-.2861;-3.111,-.7148,.2859;-3.8321,1.3599,.2415;-3.4036,.697,-1.3533;-3.404,-.6969,1.353;-3.8321,-1.3598,-.2419;-1.7327,1.1528,-.1186;-1.4617,2.0132,-.5737;-1.7328,-1.1528,.1189;-1.4621,-2.0135,.5735;-.8994,0,.0001;.5505,0,0;1.2814,1.1835,.1757;1.2815,-1.1835,-.1757;2.646,1.1943,.1775;.6902,2.0824,.349;2.646,-1.1943,-.1775;.6902,-2.0824,-.349;3.3888,0,0;3.1539,2.1489,.3293;3.154,-2.1488,-.3293;4.4781,0,0; 3.2180373 0.6463471 0.5485076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -462.055541232475 -462.055541232 1 0.7809 4.569536901696e+02 -2.215282048778e+03 7.244362188427e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761578 LenY= 1572712737 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. 0.7809 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=980443072. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.94D-14 1.45D-09 XBig12= 1.30D+02 4.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.94D-14 1.45D-09 XBig12= 1.45D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 1.94D-14 1.45D-09 XBig12= 5.26D-01 2.31D-01. 66 vectors produced by pass 3 Test12= 1.94D-14 1.45D-09 XBig12= 7.87D-03 1.85D-02. 66 vectors produced by pass 4 Test12= 1.94D-14 1.45D-09 XBig12= 6.27D-05 9.46D-04. 66 vectors produced by pass 5 Test12= 1.94D-14 1.45D-09 XBig12= 7.92D-07 1.06D-04. 66 vectors produced by pass 6 Test12= 1.94D-14 1.45D-09 XBig12= 9.41D-09 1.33D-05. 34 vectors produced by pass 7 Test12= 1.94D-14 1.45D-09 XBig12= 7.53D-11 1.07D-06. 4 vectors produced by pass 8 Test12= 1.94D-14 1.45D-09 XBig12= 4.59D-13 8.83D-08. 3 vectors produced by pass 9 Test12= 1.94D-14 1.45D-09 XBig12= 3.67D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 503 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.607 0.002 101.089 -0.001 2.134 60.436 140.935 0.002 112.652 -0.002 2.854 72.599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H H H N H N H B N C C C H C H C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 -0.00081 -0.00081 0.00021 0.00027 0.00027 0.00021 0.00269 -0.00010 0.00269 -0.00010 -0.00154 0.04325 0.04854 0.04854 -0.04889 -0.00483 -0.04889 -0.00483 0.09457 0.00161 0.00161 -0.00790 -0.91243 -0.91326 0.93349 1.20679 1.20781 0.93384 0.86876 -0.46623 0.86883 -0.46851 -2.20662 13.97398 54.56526 54.56608 -54.96421 -21.58114 -54.96430 -21.58136 106.31478 7.20396 7.20409 -35.30939 -0.32558 -0.32588 0.33309 0.43061 0.43098 0.33322 0.31000 -0.16636 0.31002 -0.16718 -0.78738 4.98627 19.47024 19.47054 -19.61260 -7.70069 -19.61263 -7.70077 37.93576 2.57055 2.57060 -12.59927 -0.30435 -0.30463 0.31138 0.40254 0.40288 0.31150 0.28979 -0.15552 0.28981 -0.15628 -0.73605 4.66122 18.20101 18.20129 -18.33409 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2.6 3.627 -5.82 2.43 3.39 17 C 13 0.854 -0.5144 -0.0778 -0.0109 -0.1671 0.9859 0.5201 0.8411 0.1483 -0.0229 -0.0035 0.0263 -12.194 -1.865 14.059 -4.351 -0.665 5.017 -4.068 -0.622 4.69 18 H 1 -0.0 0.9901 0.1406 1.0 0.0 -0.0 0.0 -0.1406 0.9901 -0.2932 -0.2745 0.5677 -39.344 -36.838 76.182 -14.039 -13.145 27.184 -13.124 -12.288 25.412 19 C 13 0.0032 -0.1338 0.991 0.3829 0.9157 0.1223 0.9238 -0.3791 -0.0542 -0.0065 -9.0E-4 0.0074 -3.488 -0.474 3.962 -1.245 -0.169 1.414 -1.164 -0.158 1.322 20 H 1 -0.0032 -0.1337 0.991 -0.3829 0.9157 0.1223 0.9238 0.3791 0.0541 -0.0065 -9.0E-4 0.0074 -3.488 -0.474 3.962 -1.245 -0.169 1.414 -1.164 -0.158 1.322 21 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1303.200S 2024-06-24T17:20:43.000 -14.46380 -14.42314 -14.42308 -10.32798 -10.32788 -10.32166 -10.32165 -10.29085 -10.29082 -10.27917 -6.86288 -1.04222 -1.01473 -0.93581 -0.88320 -0.84654 -0.80075 -0.72473 -0.71165 -0.68010 -0.65021 -0.63721 -0.56963 -0.56276 -0.55842 -0.53877 -0.51802 -0.50753 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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) 0 2-A -462.0555412 0.780935 0. 0.750597 1.287E-9 9.12E-6 0.1854274 0.1950968 -461.8604444 -461.8595002 -461.9059737 0.8579811,0.6525813,-1.5105624,0.3362167,3.3227215,-2.5678336 C01 [X(C7H11B1N3)] 0.4936357 0.6797592 -0.040892 0.3576046 0.160067 -0.0637395 0.3936951 0.5533325 0.0510057 -0.1631012 -0.0557183 0.3081879 0.3665979 0.4002296 -0.1031045 0.1659446 0.5533772 0.0165135 -0.0140838 0.1308455 0.2991042 -0.0445184 -0.0872242 -0.0441563 -0.113318 -0.0835144 -0.070476 -0.0989034 -0.0796418 -0.0570257 -0.1541814 -0.0244225 0.0849589 -0.0049502 -0.0583562 -0.023892 0.1787446 0.0312129 -0.0625846 -0.05471 0.0197891 0.0472953 0.0046047 -0.1728651 -0.0652902 0.0252465 -0.1724915 -0.0475671 -0.0149803 -0.0942826 0.0583705 -0.0720316 -0.0923515 0.0706129 0.0482729 0.1268825 -0.0777248 -0.9761916 -0.3654697 -0.1294724 -0.468042 -0.828046 -0.0278257 -0.3405938 -0.1035314 -0.7274016 0.1769281 0.0229961 -0.0287205 0.013182 0.1166472 0.0768099 0.0431574 0.0519147 0.2888006 -0.5975002 -0.3233706 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0.000000111 0.000006290 -0.000005553 -0.000009063 0.000003141 -0.000001305 0.000000859 0.000001089 0.000001182 -0.000001001 -0.000000899 0.000001188 0.000001123 -0.000000443 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:2.2653,1.1797,1.0838;1.1299,1.9638,.4003;2.742,1.7734,1.8807;3.0506,.9277,.3458;.6885,2.6892,1.1101;1.5,2.5357,-.4661;1.6041,-.0152,1.5876;2.193,-.7575,1.9382;.1731,.9314,.0293;-.7339,1.2357,-.2958;.3994,-.2154,.8485;-.4516,-1.3873,.9182;-.3199,-2.3258,1.9514;-1.4413,-1.6303,-.0448;-1.1158,-3.4318,2.0263;.4297,-2.0937,2.7076;-2.2472,-2.73,.0116;-1.4969,-.9067,-.8578;-2.1175,-3.6812,1.0547;-.9676,-4.1181,2.8624;-2.9917,-2.8647,-.7757;-2.7568,-4.5616,1.1071; Gaussian 16 24-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H11BN3)] 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 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:2.2653,1.1797,1.0838;1.1299,1.9638,.4003;2.742,1.7734,1.8807;3.0506,.9277,.3458;.6885,2.6892,1.1101;1.5,2.5357,-.4661;1.6041,-.0152,1.5876;2.193,-.7575,1.9382;.1731,.9314,.0293;-.7339,1.2357,-.2958;.3994,-.2154,.8485;-.4516,-1.3873,.9182;-.3199,-2.3258,1.9514;-1.4413,-1.6303,-.0448;-1.1158,-3.4318,2.0263;.4297,-2.0937,2.7076;-2.2472,-2.73,.0116;-1.4969,-.9067,-.8578;-2.1175,-3.6812,1.0547;-.9676,-4.1181,2.8624;-2.9917,-2.8647,-.7757;-2.7568,-4.5616,1.1071; chk=75.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 12 12 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "75.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 40 39 571.8492762431 22 22 22 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 -0.0126777100 0.000000 1.539785 0.000000 1.102136 2.196910 0.000000 1.106748 2.183013 1.779437 0.000000 2.183024 1.106749 2.376827 3.044139 0.000000 2.196911 1.102136 2.762413 2.376815 1.779431 0.000000 1.455687 2.356041 2.140061 2.126940 2.894885 3.276546 0.000000 2.118562 3.301650 2.590415 2.472118 3.850930 4.135986 1.010369 0.000000 2.356052 1.455689 3.276551 2.894886 2.126932 2.140062 2.317791 3.252176 0.000000 3.301703 2.118565 4.136115 3.850806 2.472320 2.590187 3.252354 4.186926 1.010355 0.000000 2.341683 2.341677 3.241679 2.930633 2.930701 3.241628 1.427455 2.167619 1.427407 2.167787 0.000000 3.741471 3.741538 4.595130 4.237030 4.237313 4.595087 2.560556 2.903636 2.560604 2.904044 1.449937 0.000000 4.441301 4.786303 5.117004 4.952194 5.184169 5.726338 3.028685 2.962202 3.814078 4.231518 2.487504 1.402067 0.000000 4.786272 4.441431 5.726409 5.183904 4.952552 5.117014 3.814066 4.231079 3.028816 2.962630 2.487515 1.402060 2.392927 0.000000 5.795331 6.066192 6.480503 6.260035 6.446804 6.976011 4.388921 4.255285 4.968525 5.227132 3.745358 2.418440 1.364576 2.764171 0.000000 4.089165 4.719806 4.580870 4.645003 5.049260 5.713903 2.636915 2.342325 4.048471 4.632354 2.642900 2.116045 1.089780 3.360185 2.154808 0.000000 6.066142 5.795468 6.976074 6.446492 6.260429 6.480515 4.968491 5.226659 4.389050 4.255737 3.745371 2.418442 2.764181 1.364579 2.414866 3.852156 0.000000 4.719844 4.089338 5.714021 5.049095 4.645364 4.580928 4.048530 4.631984 2.637107 2.342652 2.642940 2.116049 3.360194 1.089782 3.852149 4.222864 2.154798 0.000000 6.545089 6.545188 7.351799 6.960874 6.961248 7.351776 5.251016 5.282882 5.251101 5.283365 4.288201 2.838264 2.423303 2.423296 1.417623 3.426448 1.417618 3.426435 0.000000 6.456211 6.888483 7.030984 6.923893 7.221741 7.838467 5.007238 4.705041 5.901321 6.220319 4.599536 3.391732 2.112290 3.855611 1.091883 2.464739 3.419297 4.943025 2.186578 0.000000 6.888450 6.456369 7.838542 7.221447 6.924306 7.031018 5.901306 6.219843 5.007390 4.705450 4.599551 3.391733 3.855621 2.112293 3.419300 4.943032 1.091883 2.464722 2.186577 4.347862 0.000000 7.627895 7.627999 8.424180 8.027339 8.027723 8.424163 6.318023 6.297815 6.318114 6.298300 5.377495 3.927558 3.413205 3.413202 2.194190 4.336613 2.194189 4.336603 1.089295 2.545439 2.545446 0.000000 C7H11BN3(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 0 136.906 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3/rA:22nCCHHHHNHNHBNC3C3C3HC3HC3HHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;/rC:-3.1108,.7148,-.2861;-3.111,-.7148,.2859;-3.8321,1.3599,.2415;-3.4036,.697,-1.3533;-3.404,-.6969,1.353;-3.8321,-1.3598,-.2419;-1.7327,1.1528,-.1186;-1.4617,2.0132,-.5737;-1.7328,-1.1528,.1189;-1.4621,-2.0135,.5735;-.8994,0,.0001;.5505,0,0;1.2814,1.1835,.1757;1.2815,-1.1835,-.1757;2.646,1.1943,.1775;.6902,2.0824,.349;2.646,-1.1943,-.1775;.6902,-2.0824,-.349;3.3888,0,0;3.1539,2.1489,.3293;3.154,-2.1488,-.3293;4.4781,0,0; 3.2180373 0.6463471 0.5485076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -462.316371760648 -462.373962753565 -0.057590992917 -462.552571919444 -0.178609165880 -462.553184263902 -0.000612344457 -462.553225625846 -0.000041361944 -462.553228777608 -0.000003151762 -462.553229480398 -0.000000702790 -462.553229588410 -0.000000108012 -462.553229623797 -0.000000035387 -462.553229642916 -0.000000019119 -462.553229649857 -0.000000006941 -462.553229651771 -0.000000001914 -462.553229651967 -0.000000000196 -462.553229652000 -0.000000000033 -462.553229652029 -0.000000000029 -462.553229652 15 0.7798 4.599885908389e+02 -2.219163941451e+03 7.247855224265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H H H N H N H B N C C C H C H C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 -0.00053 -0.00053 0.00018 0.00025 0.00025 0.00018 0.00042 -0.00009 0.00042 -0.00009 -0.00333 0.01270 0.01345 0.01345 -0.02766 -0.00479 -0.02766 -0.00479 0.03343 0.00152 0.00152 -0.00780 -0.59967 -0.60030 0.81443 1.12185 1.12285 0.81485 0.13691 -0.39307 0.13661 -0.39561 -4.77362 4.10411 15.11597 15.11614 -31.09734 -21.39038 -31.09746 -21.39061 37.58018 6.77837 6.77856 -34.86853 -0.21398 -0.21420 0.29061 0.40030 0.40066 0.29076 0.04885 -0.14026 0.04875 -0.14116 -1.70335 1.46445 5.39376 5.39381 -11.09630 -7.63262 -11.09635 -7.63270 13.40954 2.41869 2.41876 -12.44196 -0.20003 -0.20024 0.27166 0.37421 0.37454 0.27180 0.04567 -0.13111 0.04557 -0.13196 -1.59231 1.36898 5.04215 5.04220 -10.37296 -7.13506 -10.37300 -7.13514 12.53540 2.26102 2.26109 -11.63089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002871 0.002871 0.001854 0.001919 0.001919 0.001854 -0.011494 0.001481 -0.011503 0.001479 0.001776 -0.273223 -0.178312 -0.178316 0.070954 -0.009885 0.070953 -0.009887 -0.285696 0.006376 0.006376 0.037913 -0.001203 -0.001203 -0.000792 -0.001024 -0.001024 -0.000792 -0.007734 0.001159 -0.007753 0.001160 -0.023583 -0.248808 -0.154228 -0.154229 0.054561 0.011085 0.054562 0.011087 -0.285045 0.000193 0.000193 -0.040032 -0.001668 -0.001668 -0.001062 -0.000895 -0.000895 -0.001062 0.019228 -0.002640 0.019256 -0.002639 0.021806 0.522032 0.332540 0.332545 -0.125514 -0.001200 -0.125515 -0.001200 0.570741 -0.006569 -0.006569 0.002118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000683 0.000683 -0.000671 -0.000391 0.000391 0.000671 -0.006102 -0.002775 0.006099 0.002774 0.000001 -0.000010 -0.001937 0.001932 -0.008493 -0.021251 0.008495 0.021251 -0.000001 -0.002764 0.002764 0.000001 0.000384 -0.000384 -0.000150 0.001052 -0.001051 0.000150 -0.006989 0.000568 0.006988 -0.000567 0.000005 0.000059 0.000775 -0.000747 -0.000718 -0.003407 0.000708 0.003407 0.000005 -0.000432 0.000432 0.000000 0.000012 0.000012 -0.000013 -0.000156 -0.000156 -0.000013 0.021483 -0.001498 0.021481 -0.001497 0.005210 -0.130681 -0.092175 -0.092184 0.028513 0.002247 0.028513 0.002246 -0.123864 0.000948 0.000948 -0.006181 -0.1071 -0.1671 0.9801 0.1427 0.973 0.1815 0.984 -0.1593 0.0804 -0.0017 -0.0013 0.003 -0.23 -0.175 0.404 -0.082 -0.062 0.144 -0.077 -0.058 0.135 1 C 13 0.107 -0.167 0.9801 -0.1427 0.973 0.1814 0.984 0.1593 -0.0803 -0.0017 -0.0013 0.003 -0.23 -0.175 0.404 -0.082 -0.062 0.144 -0.077 -0.058 0.135 2 C 13 0.1205 0.3178 0.9405 0.203 0.9195 -0.3367 0.9717 -0.2315 -0.0462 -0.0011 -9.0E-4 0.002 -0.579 -0.499 1.078 -0.207 -0.178 0.385 -0.193 -0.167 0.36 3 H 1 -0.2963 0.141 0.9446 0.162 0.9821 -0.0958 0.9413 -0.1247 0.3138 -0.0012 -0.0011 0.0023 -0.666 -0.573 1.238 -0.238 -0.204 0.442 -0.222 -0.191 0.413 4 H 1 0.2963 0.1404 0.9447 -0.1618 0.9822 -0.0952 0.9413 0.1246 -0.3137 -0.0012 -0.0011 0.0023 -0.666 -0.572 1.238 -0.238 -0.204 0.442 -0.222 -0.191 0.413 5 H 1 -0.1205 0.3176 0.9405 -0.203 0.9195 -0.3365 0.9717 0.2315 0.0463 -0.0011 -9.0E-4 0.002 -0.579 -0.499 1.078 -0.207 -0.178 0.385 -0.193 -0.167 0.36 6 H 1 0.2669 0.8652 -0.4246 0.9427 -0.1428 0.3015 -0.2002 0.4807 0.8537 -0.0202 -0.0128 0.033 -0.777 -0.494 1.271 -0.277 -0.176 0.454 -0.259 -0.165 0.424 7 N 14 0.1202 0.3899 0.913 0.7085 0.6105 -0.354 0.6954 -0.6894 0.2028 -0.0032 -0.0012 0.0044 -1.71 -0.637 2.347 -0.61 -0.227 0.837 -0.57 -0.212 0.783 8 H 1 -0.267 0.8653 -0.4242 0.9427 0.1432 -0.3013 0.2 0.4804 0.854 -0.0202 -0.0128 0.033 -0.778 -0.494 1.272 -0.278 -0.176 0.454 -0.259 -0.165 0.424 9 N 14 -0.1202 0.3897 0.9131 0.7087 -0.6103 0.3538 0.6951 0.6897 -0.2028 -0.0032 -0.0012 0.0044 -1.709 -0.637 2.346 -0.61 -0.227 0.837 -0.57 -0.212 0.783 10 H 1 -0.0 0.9936 -0.1126 1.0 0.0 -2.0E-4 2.0E-4 0.1126 0.9936 -0.0242 0.0018 0.0224 -4.139 0.304 3.835 -1.477 0.109 1.368 -1.381 0.101 1.279 11 B 11 1.0 -0.0 -1.0E-4 0.0 0.9867 0.1627 1.0E-4 -0.1627 0.9867 -0.2732 -0.2704 0.5436 -10.538 -10.427 20.965 -3.76 -3.721 7.481 -3.515 -3.478 6.993 12 N 14 0.9742 0.2223 0.0386 -0.2256 0.9582 0.1759 0.0021 -0.18 0.9837 -0.1787 -0.1707 0.3494 -23.983 -22.905 46.888 -8.558 -8.173 16.731 -8.0 -7.64 15.64 13 C 13 0.9742 -0.2223 -0.0387 0.2256 0.9582 0.1759 -0.0021 -0.18 0.9837 -0.1787 -0.1707 0.3494 -23.983 -22.905 46.889 -8.558 -8.173 16.731 -8.0 -7.64 15.64 14 C 13 -0.0029 -0.1529 0.9882 0.4604 0.8771 0.137 0.8877 -0.4553 -0.0678 -0.1299 0.0546 0.0754 -17.434 7.321 10.113 -6.221 2.612 3.609 -5.815 2.442 3.373 15 C 13 0.8499 0.5212 0.0783 0.0081 -0.1614 0.9869 -0.527 0.8381 0.1413 -0.0232 -0.0016 0.0248 -12.395 -0.851 13.246 -4.423 -0.304 4.727 -4.135 -0.284 4.418 16 H 1 0.003 -0.1529 0.9882 -0.4604 0.8771 0.1371 0.8877 0.4554 0.0678 -0.1299 0.0546 0.0754 -17.435 7.321 10.113 -6.221 2.612 3.609 -5.816 2.442 3.373 17 C 13 0.8499 -0.5211 -0.0783 -0.008 -0.1614 0.9869 0.5269 0.8381 0.1413 -0.0232 -0.0016 0.0248 -12.395 -0.851 13.246 -4.423 -0.304 4.727 -4.135 -0.284 4.418 18 H 1 -0.0 0.9901 0.1404 1.0 0.0 -0.0 0.0 -0.1404 0.9901 -0.3026 -0.2857 0.5883 -40.608 -38.338 78.945 -14.49 -13.68 28.17 -13.545 -12.788 26.333 19 C 13 0.0043 -0.1346 0.9909 0.3644 0.923 0.1238 0.9312 -0.3605 -0.053 -0.0067 -8.0E-4 0.0075 -3.574 -0.412 3.986 -1.275 -0.147 1.422 -1.192 -0.137 1.33 20 H 1 -0.0043 -0.1345 0.9909 -0.3644 0.923 0.1238 0.9312 0.3605 0.053 -0.0067 -8.0E-4 0.0075 -3.574 -0.412 3.986 -1.275 -0.147 1.422 -1.192 -0.137 1.33 21 H 1 PT2135.300S 2024-06-24T17:23:48.000 -14.45851 -14.41625 -14.41624 -10.31720 -10.31699 -10.31155 -10.31154 -10.28060 -10.28059 -10.26980 -6.85343 -1.05284 -1.02547 -0.94876 -0.89265 -0.85584 -0.81006 -0.73306 -0.71759 -0.68771 -0.65416 -0.63931 -0.57191 -0.56790 -0.55936 -0.54253 -0.52010 -0.50909 -0.50232 -0.49576 -0.47408 -0.46920 -0.44735 -0.43328 -0.42759 -0.39939 -0.35539 -0.35084 -0.30852 -0.19120 0.06519 0.09795 0.12612 0.13027 0.13348 0.15109 0.15512 0.15902 0.16841 0.18021 0.18239 0.18613 0.19567 0.21258 0.22208 0.22215 0.24865 0.24886 0.25062 0.25744 0.26191 0.28155 0.28822 0.29635 0.30147 0.30923 0.31235 0.33445 0.33654 0.34246 0.34912 0.36135 0.36168 0.38804 0.39678 0.41296 0.42499 0.42538 0.42623 0.45038 0.45557 0.45661 0.46353 0.46657 0.47795 0.48342 0.48601 0.49121 0.49717 0.50122 0.50715 0.51432 0.53228 0.53409 0.53619 0.54059 0.54265 0.55367 0.56528 0.56995 0.57391 0.58532 0.59013 0.60898 0.61592 0.62412 0.64499 0.64785 0.66024 0.68779 0.69309 0.69528 0.71310 0.72020 0.73791 0.74229 0.75167 0.75849 0.77789 0.78468 0.79429 0.81376 0.82724 0.84612 0.84784 0.85539 0.86754 0.88038 0.89111 0.90957 0.91430 0.92955 0.94194 0.96707 0.96852 0.99613 1.00020 1.03010 1.03225 1.04503 1.05220 1.06623 1.06728 1.07095 1.07576 1.09741 1.11672 1.11695 1.12319 1.12878 1.12971 1.15277 1.15735 1.17966 1.18458 1.20639 1.21417 1.21976 1.22936 1.23519 1.24067 1.25812 1.26494 1.28480 1.30439 1.31402 1.31529 1.32947 1.34448 1.35090 1.37306 1.37438 1.38545 1.40143 1.40856 1.41234 1.42692 1.43202 1.44409 1.44520 1.45090 1.48074 1.48445 1.51337 1.52045 1.52365 1.53396 1.55523 1.55912 1.57252 1.59078 1.59608 1.59645 1.60574 1.61247 1.62078 1.62355 1.64818 1.68183 1.69157 1.69202 1.70999 1.72506 1.72646 1.73753 1.76930 1.78024 1.79721 1.80478 1.81099 1.81268 1.83980 1.87129 1.90004 1.91326 1.93240 1.94018 1.96463 1.98146 1.99689 2.01359 2.03252 2.04621 2.05914 2.09547 2.10372 2.12098 2.17050 2.19287 2.19863 2.21078 2.21904 2.26237 2.27917 2.32431 2.34142 2.36553 2.36728 2.41980 2.42059 2.42958 2.43000 2.46685 2.47945 2.48767 2.49776 2.51108 2.53524 2.53594 2.56353 2.57385 2.59507 2.60788 2.62121 2.64336 2.66458 2.68602 2.69809 2.71771 2.72850 2.75401 2.76296 2.78749 2.79430 2.80871 2.83404 2.85644 2.86486 2.88895 2.89724 2.90366 2.91422 2.91445 2.93865 2.95962 2.96441 2.98903 3.01201 3.01487 3.02236 3.03565 3.05555 3.06402 3.08961 3.09362 3.10864 3.11409 3.11462 3.13560 3.14077 3.14252 3.15594 3.17228 3.18213 3.19304 3.20459 3.21436 3.23013 3.23426 3.25190 3.25500 3.27852 3.29035 3.29176 3.30386 3.31664 3.31995 3.34284 3.35169 3.35561 3.37228 3.37317 3.40197 3.41631 3.42844 3.43656 3.46754 3.47179 3.48861 3.49530 3.51180 3.51612 3.52031 3.53865 3.54399 3.56377 3.56405 3.57816 3.57867 3.60654 3.61458 3.62243 3.65464 3.67055 3.67826 3.68920 3.69032 3.70477 3.72904 3.73610 3.74128 3.77149 3.78039 3.80825 3.81209 3.81909 3.83572 3.84284 3.84711 3.87216 3.88374 3.89696 3.90742 3.92155 3.93388 3.94987 3.96841 3.98269 3.99117 3.99708 4.00468 4.02654 4.03218 4.05242 4.06268 4.08498 4.09218 4.09795 4.11694 4.12338 4.12780 4.18907 4.19280 4.19905 4.19917 4.22243 4.23800 4.24723 4.25168 4.25878 4.26831 4.28575 4.30665 4.34164 4.34513 4.35718 4.37505 4.37597 4.38961 4.40427 4.41532 4.43610 4.43721 4.46393 4.46580 4.48008 4.50331 4.51308 4.53845 4.54294 4.58901 4.59001 4.63131 4.65334 4.65996 4.70781 4.70870 4.72093 4.73122 4.73782 4.76977 4.77223 4.79695 4.80199 4.81404 4.83230 4.87359 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1.30651 1.31590 1.31708 1.33092 1.34562 1.35150 1.37443 1.37928 1.38762 1.40242 1.41226 1.41489 1.42821 1.43352 1.44719 1.44966 1.45276 1.48370 1.48739 1.51432 1.52203 1.52514 1.53452 1.55703 1.57234 1.57430 1.59327 1.59819 1.59824 1.60922 1.61429 1.62201 1.62470 1.65224 1.68479 1.69281 1.69601 1.71452 1.72588 1.73922 1.74150 1.77546 1.78498 1.80232 1.80614 1.81298 1.81659 1.84102 1.87269 1.90149 1.91633 1.93351 1.94417 1.96568 1.98316 1.99883 2.01843 2.03374 2.05133 2.06160 2.09709 2.10544 2.12317 2.17288 2.19488 2.20176 2.21575 2.22316 2.26556 2.28235 2.32923 2.34460 2.36817 2.37247 2.42369 2.42717 2.43527 2.43547 2.47037 2.48173 2.48979 2.50164 2.51296 2.53812 2.53883 2.56725 2.57781 2.59644 2.60919 2.62190 2.64594 2.66633 2.69055 2.70142 2.71838 2.73215 2.75992 2.76851 2.78850 2.79634 2.81706 2.83613 2.85774 2.86791 2.89152 2.89945 2.90546 2.91629 2.92056 2.94171 2.96027 2.96577 2.99260 3.01361 3.01648 3.02626 3.03789 3.05961 3.06846 3.09525 3.09712 3.11291 3.11565 3.11798 3.14397 3.14416 3.14941 3.15801 3.17623 3.18378 3.19641 3.20827 3.21982 3.23349 3.24274 3.25658 3.25700 3.28038 3.29518 3.29956 3.30481 3.31865 3.32358 3.34386 3.35514 3.35779 3.37437 3.37595 3.40266 3.41824 3.43480 3.43740 3.47239 3.47383 3.49172 3.50022 3.51475 3.51702 3.52053 3.54646 3.55140 3.56706 3.56814 3.57911 3.58118 3.60784 3.61538 3.62434 3.65588 3.67094 3.68155 3.69085 3.69189 3.70548 3.73041 3.73664 3.74200 3.77295 3.78112 3.81279 3.81495 3.82253 3.83836 3.84497 3.85172 3.87744 3.88486 3.89809 3.91156 3.92368 3.93632 3.95147 3.96955 3.98319 3.99531 3.99765 4.00538 4.02899 4.03320 4.05346 4.06363 4.08574 4.09290 4.09890 4.11758 4.12488 4.12860 4.19178 4.19348 4.19993 4.20075 4.22351 4.23902 4.24898 4.25479 4.26061 4.26938 4.28630 4.30757 4.34212 4.34756 4.36103 4.37787 4.38076 4.39153 4.40504 4.41618 4.43643 4.43884 4.46619 4.46885 4.48226 4.50491 4.51801 4.53977 4.54595 4.59094 4.59179 4.63270 4.65524 4.66034 4.70998 4.71134 4.72383 4.73191 4.73934 4.77333 4.77337 4.79852 4.80249 4.81787 4.83315 4.87524 4.88326 4.88376 4.89643 4.92165 4.95314 4.96948 4.97993 5.00094 5.02998 5.05304 5.05587 5.08494 5.10528 5.11464 5.11525 5.12777 5.14479 5.16671 5.17402 5.20162 5.24089 5.24533 5.25563 5.27455 5.29557 5.31634 5.32078 5.32933 5.33468 5.35535 5.38871 5.42378 5.43221 5.45093 5.47644 5.47692 5.50097 5.51777 5.51992 5.52606 5.52748 5.57416 5.57901 5.61229 5.64567 5.68914 5.70571 5.73563 5.76613 5.77982 5.81064 5.85149 5.85707 5.91921 5.92937 6.02294 6.07474 6.13682 6.15813 6.22434 6.25948 6.31404 6.31457 6.42255 6.65764 6.73948 6.89508 16.45239 23.02437 23.16144 23.21926 23.36404 23.46674 23.50284 23.83165 32.75376 32.93395 33.17199 2-A. -2.0667 -0.0009 -0.0007 2.0667 -61.1254 -58.1670 -69.2743 0.0023 0.0013 -1.9362 1.7302 4.6886 -6.4188 0.0023 0.0013 -1.9362 -21.2980 -0.0090 -0.0012 -2.0917 -0.0044 -0.0019 -13.0189 0.0005 -0.0019 7.3727 -2098.9018 -437.2922 -109.3733 0.0082 0.0022 0.0186 -8.4972 0.0032 -6.0515 -420.8225 -412.0138 -104.8774 3.0807 0.0019 0.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 CECILIA 2024-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-462.5532297 S2=0.779798 S2-1=0. S2A=0.750561 RMSD=2.159e-09 Dipole=0.4772131,0.6571588,-0.0395345 Quadrupole=0.8516127,0.7565848,-1.6081974,0.5153642,3.3626352,-2.6166917 PG=C01 [X(C7H11B1N3)] 0 2.2652936739 1.1797325237 1.0837734199 0 1.1299006795 1.963783643 0.4003379067 0 2.7419593985 1.773386224 1.8806848506 0 3.0506128759 0.9277182313 0.3457664008 0 0.6884865523 2.6892294264 1.1101094157 0 1.4999629164 2.5357196579 -0.4660612677 0 1.604052019 -0.0152272076 1.5876152141 0 2.1930372503 -0.7575481872 1.9381889259 0 0.173081445 0.9313865627 0.0292821722 0 -0.7338671418 1.2356907722 -0.29577156 0 0.3993668263 -0.2154182267 0.848503466 0 -0.451588659 -1.38731388 0.9181630713 0 -0.3199131292 -2.3258413628 1.9514204958 0 -1.4412677362 -1.6302762857 -0.044788801 0 -1.1157814057 -3.4317601668 2.0262869737 0 0.4297171537 -2.0936738716 2.7075774233 0 -2.2471878823 -2.7299987448 0.0115844402 0 -1.4968653767 -0.9067285758 -0.8578150166 0 -2.1174609807 -3.6812142658 1.0546568364 0 -0.9675963898 -4.1181428322 2.8624255055 0 -2.99166341 -2.8647093167 -0.7757001607 0 -2.7568155693 -4.5615792875 1.1070564378