Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 16 16 20 21 125 (5D, 7F) def2SVP 42 42 C1[X(C3H11BN)] C1[X(C3H11BN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 60.8498 0 2 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.818,-.6108,-.016;-2.3279,.0822,1.1843;-2.686,1.0905,1.1851;-2.6832,-.4232,2.0579;-1.2579,.0837,1.1834;-2.3258,-1.9959,-.0173;-2.6793,-2.5009,.8573;-2.6841,-2.5009,-.89;-1.2558,-1.9942,-.0203;-2.3301,.0837,-1.2162;-2.6866,-.4208,-2.0899;-2.6886,1.0919,-1.2154;-1.2601,.0857,-1.2171;-4.3979,-.6132,-.0146;-4.9863,-1.1382,.8633;-4.9896,-.0901,-.8913; /usr/local/CompChem/Gaussian/g16/g16 Output=Me3N_rad.log chk=Me3N_rad.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 14 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 3 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 (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 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 16 1.47 1.47 1.47 1.58 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 15 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 16 16 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 16 179.9889 -60.0111 59.9889 59.9889 179.9889 -60.0111 -60.0111 59.9889 179.9889 59.8889 179.8889 -60.1111 179.8889 -60.1111 59.8889 -60.1111 59.8889 179.8889 179.9843 -60.0157 59.9843 59.9843 179.9843 -60.0157 -60.0157 59.9843 179.9843 -60.815 119.185 59.1849 -120.8151 179.1849 -0.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 130 A 125 A 202 130 195.0852320641 16 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 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00358 0.00633 0.00754 0.02113 0.04867 0.05430 0.05547 0.05915 0.05951 0.05965 0.06167 0.06208 0.06215 0.09950 0.14894 0.15049 0.15678 0.15950 0.15987 0.15998 0.16002 0.16006 0.16053 0.16138 0.16262 0.16428 0.20713 0.24679 0.26180 0.33624 0.35196 0.35808 0.36469 0.37156 0.37222 0.37230 0.37232 0.37239 0.37240 0.37257 0.37311 -3.52609067e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.79820 2.79244 2.79245 3.06385 2.07199 2.07198 2.08551 2.07188 2.07236 2.08258 2.07237 2.07187 2.08256 2.29978 2.29981 1.91159 1.91151 1.91324 1.91149 1.90794 1.90802 1.89854 1.89857 1.93361 1.89690 1.91784 1.91781 1.90054 1.89645 1.92734 1.89352 1.91905 1.92631 1.89643 1.90052 1.92729 1.89355 1.92631 1.91910 1.91952 1.91950 2.13778 -3.12461 -1.06111 1.04872 1.06200 3.12550 -1.04785 -1.03133 1.03217 -3.14118 1.05811 3.11748 -1.05062 -3.12849 -1.06912 1.04596 -1.03841 1.02097 3.13605 -3.11703 -1.05764 1.05111 1.06952 3.12891 -1.04552 -1.02052 1.03888 -3.13555 -1.20227 1.20200 0.89324 -2.98568 2.98546 -0.89346 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00010 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00007 -0.00002 0.00005 -0.00004 0.00005 0.00003 -0.00007 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00003 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00012 0.00021 0.00021 -0.00039 -0.00040 -0.00039 -0.00047 -0.00048 -0.00047 -0.00039 -0.00040 -0.00039 -0.00027 -0.00025 -0.00026 -0.00019 -0.00017 -0.00018 -0.00023 -0.00020 -0.00021 -0.00014 -0.00013 -0.00013 -0.00018 -0.00017 -0.00017 -0.00021 -0.00019 -0.00019 -0.00018 0.00043 -0.00021 0.00040 -0.00017 0.00044 -0.00002 -0.00004 -0.00001 0.00009 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00009 -0.00001 -0.00004 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00009 -0.00008 -0.00010 -0.00006 -0.00005 -0.00007 -0.00010 -0.00009 -0.00011 0.00008 0.00007 0.00005 0.00006 0.00006 0.00004 0.00012 0.00011 0.00010 0.00009 -0.00003 0.00010 -0.00002 0.00003 -0.00008 -0.00005 -0.00003 -0.00005 0.00019 0.00001 0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00006 -0.00000 0.00008 -0.00003 0.00001 0.00000 -0.00007 0.00005 0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00000 -0.00003 -0.00005 0.00010 0.00012 0.00020 -0.00042 -0.00041 -0.00041 -0.00049 -0.00047 -0.00047 -0.00044 -0.00042 -0.00043 -0.00037 -0.00033 -0.00035 -0.00026 -0.00022 -0.00025 -0.00033 -0.00029 -0.00032 -0.00007 -0.00006 -0.00007 -0.00012 -0.00011 -0.00013 -0.00009 -0.00008 -0.00010 -0.00009 0.00040 -0.00011 0.00038 -0.00014 0.00036 2.79814 2.79240 2.79240 3.06404 2.07199 2.07199 2.08554 2.07188 2.07238 2.08260 2.07238 2.07188 2.08260 2.29975 2.29974 1.91158 1.91159 1.91321 1.91150 1.90795 1.90795 1.89859 1.89858 1.93363 1.89689 1.91779 1.91779 1.90053 1.89644 1.92732 1.89356 1.91906 1.92630 1.89645 1.90053 1.92734 1.89355 1.92629 1.91906 1.91961 1.91963 2.13799 -3.12504 -1.06152 1.04831 1.06151 3.12503 -1.04832 -1.03177 1.03174 3.14158 1.05775 3.11716 -1.05098 -3.12875 -1.06934 1.04572 -1.03874 1.02067 3.13572 -3.11710 -1.05770 1.05104 1.06940 3.12880 -1.04565 -1.02060 1.03880 -3.13565 -1.20236 1.20240 0.89313 -2.98529 2.98532 -0.89310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.000813 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.756766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 16 1.4807 1.4777 1.4777 1.6213 1.0964 1.0964 1.1036 1.0964 1.0966 1.1021 1.0966 1.0964 1.102 1.217 1.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 15 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 16 16 109.5258 109.5214 109.6204 109.5206 109.3172 109.3216 108.7781 108.7801 110.7878 108.6844 109.8839 109.8824 108.8929 108.6588 110.4285 108.4904 109.9535 110.3692 108.6575 108.8919 110.4254 108.4926 110.3695 109.9564 109.9801 109.9795 122.4859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 -179.0271 -60.7974 60.0875 60.8481 179.0778 -60.0373 -59.0908 59.1389 180.0237 60.6255 178.6187 -60.1961 -179.2492 -61.256 59.9292 -59.4962 58.497 179.6822 -178.5929 -60.5984 60.2243 61.2791 179.2736 -59.9037 -58.4712 59.5233 -179.654 -68.885 68.8696 51.1787 -171.0667 171.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0095169501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.818,-.6108,-.016;-2.3279,.0822,1.1843;-2.686,1.0905,1.1851;-2.6832,-.4232,2.0579;-1.2579,.0837,1.1834;-2.3258,-1.9959,-.0173;-2.6793,-2.5009,.8573;-2.684,-2.5009,-.89;-1.2558,-1.9942,-.0203;-2.3301,.0837,-1.2162;-2.6866,-.4208,-2.0899;-2.6886,1.0919,-1.2154;-1.2601,.0857,-1.2171;-4.398,-.6132,-.0146;-4.9863,-1.1382,.8633;-4.9896,-.0901,-.8913; 0.000000 1.470000 0.000000 2.086720 1.070000 0.000000 2.086720 1.070000 1.747303 0.000000 2.086720 1.070000 1.747303 1.747303 0.000000 1.470000 2.400500 3.331921 2.628263 2.628085 0.000000 2.086720 2.627281 3.606315 2.399620 2.967582 1.070000 0.000000 2.086720 3.331920 4.147802 3.606509 3.607327 1.070000 1.747303 0.000000 2.086720 2.629068 3.607523 2.970587 2.401381 1.070000 1.747303 1.747303 0.000000 1.470000 2.400500 2.628085 3.331922 2.628264 2.400500 3.331920 2.629067 2.627281 0.000000 2.086720 3.331922 3.606921 4.147802 3.606918 2.628047 3.607299 2.401340 2.967525 1.070000 0.000000 2.086720 2.628301 2.400541 3.606964 2.969415 3.331921 4.147802 3.607503 3.606335 1.070000 1.747303 0.000000 2.086720 2.628049 2.968756 3.606875 2.400460 2.628300 3.606536 2.970644 2.399662 1.070000 1.747303 1.747303 0.000000 1.580000 2.491124 2.696783 2.696596 3.432259 2.491124 2.697625 2.695754 3.432258 2.491124 2.696821 2.696557 3.432259 0.000000 2.398583 2.942693 3.219027 2.691250 3.936546 2.930811 2.679444 3.198654 3.928152 3.587897 3.811140 3.817585 4.439630 1.180000 0.000000 2.398583 3.379639 3.318400 3.758766 4.273126 3.389948 3.769215 3.335760 4.280842 2.684846 2.617194 2.607033 3.747758 1.180000 2.043820 0.000000 C3H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:0,.0502,0;-.6758,-.4397,1.21;-.1589,-.0832,2.0764;-1.6845,-.0829,1.2244;-.676,-1.5097,1.2099;-.71,-.4398,-1.1903;-1.7192,-.0847,-1.1749;-.2192,-.0815,-2.071;-.7083,-1.5098,-1.1913;1.3858,-.4398,-.0197;1.8776,-.0833,-.9006;1.9026,-.0829,.8465;1.3858,-1.5098,-.0194;0,1.6302,0;-1.0219,2.2202,0;1.0219,2.2202,0; 4.8930738 4.8759637 4.7789092 -14.53261 -10.34156 -10.34098 -10.34098 -6.78246 -1.09032 -0.84319 -0.84307 -0.74379 -0.64834 -0.60268 -0.60263 -0.52532 -0.52456 -0.50071 -0.48960 -0.48649 -0.48614 -0.42154 -0.35899 -0.16589 0.11269 0.16482 0.17905 0.18482 0.18606 0.18696 0.19265 0.22609 0.23170 0.24841 0.26493 0.26759 0.27378 0.30245 0.33040 0.35670 0.42229 0.43728 0.47831 0.49007 0.49560 0.55713 0.60488 0.66087 0.68736 0.68811 0.69959 0.71108 0.72516 0.73181 0.73490 0.75719 0.76741 0.77062 0.78528 0.80012 0.80328 0.84125 0.84884 0.89470 0.90833 0.93927 1.01299 1.03129 1.14996 1.16573 1.24789 1.26864 1.35284 1.35736 1.42548 1.45126 1.49626 1.54799 1.60104 1.60207 1.61101 1.62054 1.67018 1.71123 1.74021 1.77701 1.85528 1.86074 1.87450 1.88630 1.90489 1.91216 1.91628 1.94868 1.96706 1.99719 2.04691 2.07717 2.10219 2.11225 2.12046 2.13876 2.25538 2.26446 2.27765 2.36265 2.38342 2.40290 2.48641 2.52623 2.53431 2.53508 2.69760 2.74061 2.75294 2.79663 2.80279 2.81504 2.92028 2.97321 2.98804 2.99312 3.03440 3.11409 3.16731 3.18015 3.21691 3.22810 -14.53336 -10.34144 -10.34037 -10.34035 -6.77575 -1.08924 -0.84255 -0.84125 -0.74146 -0.64209 -0.60215 -0.60052 -0.52428 -0.52225 -0.48889 -0.48617 -0.48550 -0.48321 -0.41478 -0.35161 0.08552 0.11187 0.16491 0.17880 0.18547 0.18645 0.18709 0.20032 0.22612 0.23249 0.25032 0.26403 0.26795 0.28279 0.30677 0.33287 0.35967 0.42274 0.44707 0.47872 0.50309 0.52398 0.56850 0.60970 0.66013 0.68772 0.68908 0.69950 0.71071 0.72546 0.73290 0.73538 0.75855 0.76752 0.77149 0.78796 0.80183 0.80361 0.84783 0.85836 0.89560 0.91690 0.94105 1.03119 1.03698 1.15262 1.18454 1.24854 1.27710 1.35320 1.37733 1.43564 1.45578 1.50281 1.56541 1.60234 1.60711 1.61115 1.62425 1.67925 1.71203 1.74380 1.78188 1.85602 1.86281 1.87480 1.88824 1.90626 1.91211 1.91911 1.95050 1.96756 2.00857 2.05981 2.07913 2.11338 2.11348 2.12119 2.13985 2.25767 2.26638 2.27873 2.36417 2.38445 2.40340 2.48726 2.52714 2.53475 2.53568 2.70024 2.74584 2.75422 2.79764 2.80354 2.81576 2.92505 2.97383 2.98880 2.99439 3.03692 3.11507 3.16790 3.18058 3.21723 3.22855 2-A. -0.0165 -5.5691 0.0024 5.5691 -32.3460 -44.4765 -33.2547 -0.1064 0.0002 0.0079 4.3464 -7.7841 3.4377 -0.1064 0.0002 0.0079 0.4870 -36.6511 0.0315 0.0693 -7.7723 -0.0198 -0.5699 -9.6003 0.0023 -0.0008 -192.2235 -287.7384 -185.5175 -1.2155 -0.0053 -0.5019 0.0347 0.0074 -0.0162 -82.1218 -63.2517 -85.2296 0.0484 -0.0011 0.8001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.8254,-.6398,-.0627;-2.4,.1071,1.143;-2.8125,1.1218,1.0935;-2.8053,-.394,2.03;-1.2992,.1522,1.2076;-2.2973,-2.0185,-.0016;-2.6995,-2.5135,.8902;-2.641,-2.5655,-.8878;-1.196,-2.0072,.039;-2.3059,.0349,-1.2704;-2.6499,-.5149,-2.1548;-2.7141,1.0516,-1.3124;-1.2047,.0723,-1.2464;-4.4446,-.6882,-.13;-4.8771,-1.392,.7638;-4.8848,.4233,-.3577; 0.000000 1.480742 0.000000 2.107143 1.096448 0.000000 2.107166 1.096444 1.781753 0.000000 2.137867 1.103602 1.800901 1.800881 0.000000 1.477694 2.416367 3.365416 2.650341 2.677771 0.000000 2.105907 2.649769 3.642725 2.408852 3.027825 1.096389 0.000000 2.103120 3.365241 4.189362 3.640818 3.684696 1.096646 1.779703 0.000000 2.129536 2.671738 3.676268 3.025875 2.457452 1.102055 1.800351 1.805127 0.000000 1.477703 2.416308 2.650658 3.365395 2.677286 2.413806 3.364157 2.649653 2.667624 0.000000 2.103114 3.365188 3.640896 4.189365 3.684439 2.649830 3.642674 2.410507 3.025451 1.096649 0.000000 2.105900 2.649454 2.408915 3.642727 3.026758 3.364148 4.190667 3.642659 3.672402 1.096387 1.779728 0.000000 2.129497 2.671843 3.026731 3.676106 2.457097 2.667368 3.672312 3.024816 2.444695 1.102045 1.805125 1.800373 0.000000 1.621319 2.536446 2.727014 2.727461 3.519840 2.529291 2.723623 2.711419 3.510200 2.529367 2.711271 2.723941 3.510223 0.000000 2.336272 2.920140 3.269581 2.625128 3.922113 2.762899 2.452711 3.017439 3.801805 3.575591 3.774594 3.867832 4.435195 1.216993 0.000000 2.336273 2.920000 2.624511 3.270020 3.921772 3.575556 3.867555 3.774769 4.435248 2.763086 3.017346 2.453192 3.802056 1.217006 2.133809 0.000000 C3H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:0,.016,-.0521;.0007,.8029,1.2022;.8914,1.4421,1.2174;-.8904,1.4417,1.2186;.0014,.1371,2.0823;-1.207,-.8351,-.1005;-2.0954,-.193,-.0768;-1.2057,-1.3924,-1.045;-1.2223,-1.5299,.7548;1.2068,-.8354,-.1015;1.2048,-1.3923,-1.0462;2.0953,-.1935,-.0782;1.2224,-1.5305,.7535;-.0005,1.0203,-1.3249;-1.0675,1.6014,-1.3956;1.0664,1.6014,-1.3965; 4.8305953 4.7885461 4.6706616 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 0.7539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C H H H C H H H C H H H B H H 14 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 -0.04579 0.05894 0.00073 0.00060 0.00471 0.05718 0.00057 0.00070 0.00454 0.00270 -0.00023 -0.00023 -0.00033 0.09673 -0.01166 -0.01222 -14.79585 66.25852 3.24647 2.68424 21.03358 64.27838 2.52910 3.13667 20.30200 3.03767 -1.01694 -1.03922 -1.48653 138.75250 -52.10104 -54.60020 -5.27953 23.64269 1.15842 0.95780 7.50530 22.93612 0.90244 1.11924 7.24426 1.08391 -0.36287 -0.37082 -0.53043 49.51034 -18.59095 -19.48271 -4.93536 22.10146 1.08291 0.89537 7.01605 21.44096 0.84362 1.04628 6.77202 1.01326 -0.33921 -0.34665 -0.49585 46.28285 -17.37904 -18.21266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.003630 -0.002880 -0.009571 0.003976 -0.003619 -0.002075 0.004128 -0.009601 -0.003539 -0.005637 0.002308 0.002471 -0.002091 -0.223824 0.015176 0.014152 -0.020595 0.009308 0.004065 0.000805 0.006383 0.009122 0.000736 0.004117 0.006329 0.002310 0.001992 0.001874 0.004582 -0.238367 -0.025382 -0.025481 0.016966 -0.006428 0.005507 -0.004782 -0.002765 -0.007047 -0.004865 0.005483 -0.002790 0.003327 -0.004300 -0.004344 -0.002491 0.462191 0.010206 0.011329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.000100 0.016357 0.002294 0.007099 0.001608 0.016824 0.007184 0.002649 0.001681 -0.008536 -0.007891 -0.007874 -0.003299 -0.000481 -0.036970 0.037394 -0.000000 -0.007003 0.000908 -0.004228 -0.000712 0.006703 0.003895 -0.000359 0.000715 0.000302 -0.003061 0.002838 -0.000005 -0.000010 -0.000059 0.000062 -0.000011 -0.011731 -0.007799 -0.003364 -0.002312 0.010819 0.003161 0.007717 0.002279 -0.000165 0.001239 -0.001109 0.000036 -0.000067 0.000006 0.000005 -0.0041 1.0 3.0E-4 1.0 0.0041 0.0 -0.0 -3.0E-4 1.0 -0.0206 0.0036 0.017 -0.794 0.14 0.654 -0.283 0.05 0.233 -0.265 0.047 0.218 1 N 14 0.7056 -0.6367 -0.3111 0.4821 0.1096 0.8693 0.5193 0.7633 -0.3842 -0.0146 -0.0118 0.0263 -1.953 -1.582 3.535 -0.697 -0.565 1.261 -0.651 -0.528 1.179 2 C 13 0.9527 -0.2473 -0.1764 0.3011 0.6926 0.6554 -0.0399 -0.6776 0.7344 -0.0103 -0.0023 0.0127 -5.514 -1.237 6.751 -1.968 -0.441 2.409 -1.839 -0.413 2.252 3 H 1 0.2526 0.1894 0.9488 -0.6225 0.7825 0.0095 0.7407 0.5931 -0.3156 -0.0066 -0.0049 0.0115 -3.51 -2.605 6.116 -1.253 -0.93 2.182 -1.171 -0.869 2.04 4 H 1 0.9042 -0.0453 0.4246 -0.3968 0.2782 0.8747 0.1578 0.9594 -0.2336 -0.004 -0.0032 0.0072 -2.152 -1.695 3.847 -0.768 -0.605 1.373 -0.718 -0.565 1.283 5 H 1 0.7114 -0.6401 0.2902 -0.4501 -0.0978 0.8876 0.5398 0.762 0.3577 -0.0145 -0.0116 0.0261 -1.943 -1.562 3.505 -0.693 -0.557 1.251 -0.648 -0.521 1.169 6 C 13 -0.2066 -0.2143 0.9547 -0.6301 0.7756 0.0377 0.7485 0.5938 0.2953 -0.0064 -0.0049 0.0114 -3.424 -2.639 6.063 -1.222 -0.942 2.164 -1.142 -0.88 2.023 7 H 1 0.9568 -0.2523 0.1446 0.2824 0.6877 -0.6688 0.0692 0.6807 0.7292 -0.0104 -0.0023 0.0127 -5.524 -1.227 6.751 -1.971 -0.438 2.409 -1.843 -0.409 2.252 8 H 1 0.8941 -0.0473 -0.4453 0.4159 -0.2807 0.865 0.1659 0.9586 0.2313 -0.004 -0.0032 0.0072 -2.126 -1.7 3.826 -0.759 -0.607 1.365 -0.709 -0.567 1.276 9 H 1 0.8432 0.5374 -0.0115 -0.0267 0.0633 0.9976 -0.5369 0.8409 -0.0677 -0.0111 0.0033 0.0078 -1.487 0.444 1.043 -0.531 0.158 0.372 -0.496 0.148 0.348 10 C 13 0.6432 0.5058 0.5749 -0.2861 -0.5376 0.7931 0.7103 -0.6746 -0.2011 -0.0066 -0.004 0.0107 -3.539 -2.153 5.693 -1.263 -0.768 2.031 -1.181 -0.718 1.899 11 H 1 0.6373 0.5234 -0.5656 0.2825 0.5242 0.8034 0.717 -0.6718 0.1862 -0.0065 -0.0041 0.0106 -3.476 -2.172 5.648 -1.24 -0.775 2.015 -1.159 -0.724 1.884 12 H 1 0.9249 0.3801 -0.0093 0.0102 -3.0E-4 0.9999 -0.3801 0.9249 0.0041 -0.0034 -0.0025 0.0059 -1.839 -1.329 3.168 -0.656 -0.474 1.131 -0.613 -0.443 1.057 13 H 1 0.033 0.9995 1.0E-4 0.9995 -0.033 0.0 -0.0 -1.0E-4 1.0 -0.2384 -0.2238 0.4622 -40.815 -38.319 79.134 -14.564 -13.673 28.237 -13.614 -12.782 26.396 14 B 11 0.5094 0.8605 4.0E-4 0.0015 -0.0014 1.0 0.8605 -0.5094 -0.002 -0.0473 0.0102 0.0371 -25.22 5.445 19.775 -8.999 1.943 7.056 -8.413 1.816 6.596 15 H 1 -6.50255847e-03 -2.19103876e+00 9.49650225e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 -0.012349129 0.000792205 -0.001467303 -0.002035118 -0.005469948 -0.009664878 -0.008061620 0.016947069 -0.000140579 -0.007878804 -0.008517487 0.014872885 0.024562934 0.000196725 0.001494088 -0.002075695 0.011142660 -0.000091670 -0.007859235 -0.008653119 0.014813375 -0.008076964 -0.008347080 -0.014748446 0.024505306 -0.001320754 0.000584920 -0.002608560 -0.006276419 0.010834079 -0.008167672 -0.008676675 -0.014786328 -0.008185660 0.017130135 0.000122093 0.022780034 0.000283573 -0.000402983 -0.007977287 0.001474019 -0.002801932 0.002350933 -0.009398029 0.015838267 0.001076536 0.008693123 -0.014455589 0.024562934 0.010352009 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7541 0.7542 0.7538 0.7533 0.7531 0.7528 0.7527 0.7528 0.7527 0.7528 0.7528 0.7528 0.7528 open 1 1 1 -200.262591955428 -200.262592557579 -0.000000602151 -200.262592603530 -0.000000045951 -200.262592606049 -0.000000002519 -200.262592606534 -0.000000000485 -200.262592606636 -0.000000000102 -200.262592606649 -0.000000000012 -200.262592606650 -0.000000000002 -200.262592607 8 0.7528 1.977165197035e+02 -8.466348283356e+02 2.558355767456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572826642 LenY= 1572809301 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. 0.7528 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C H H H C H H H C H H H B H H 14 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 -0.01949 0.05143 0.00061 0.00061 0.00540 0.01936 -0.00005 0.00002 0.00083 0.01938 0.00002 -0.00005 0.00083 0.21090 -0.00564 -0.00564 -6.29577 57.82092 2.74815 2.74111 24.14853 21.76125 -0.23516 0.08601 3.72414 21.78229 0.08358 -0.23653 3.72513 302.50776 -25.21845 -25.21544 -2.24649 20.63194 0.98061 0.97810 8.61680 7.76496 -0.08391 0.03069 1.32887 7.77246 0.02982 -0.08440 1.32922 107.94229 -8.99857 -8.99750 -2.10004 19.28698 0.91668 0.91434 8.05508 7.25877 -0.07844 0.02869 1.24224 7.26579 0.02788 -0.07890 1.24257 100.90573 -8.41197 -8.41097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.001723 -0.012199 -0.002861 -0.002867 -0.003719 -0.002968 0.003771 -0.004330 -0.002486 -0.002950 -0.004326 0.003779 -0.002484 -0.205075 0.018587 0.018577 -0.007004 -0.012887 -0.003753 -0.003755 -0.001356 -0.004006 -0.003525 0.006325 0.001008 -0.004012 0.006327 -0.003524 0.001011 0.078553 -0.003871 -0.003873 0.008727 0.025086 0.006613 0.006622 0.005075 0.006974 -0.000245 -0.001996 0.001477 0.006963 -0.002001 -0.000255 0.001473 0.126523 -0.014715 -0.014705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.000002 0.000004 0.002988 -0.002983 -0.000002 0.004994 0.003614 0.009778 0.001990 -0.005002 -0.009784 -0.003615 -0.001992 0.000129 -0.029364 0.029377 0.000006 0.000012 0.005503 -0.005494 0.000005 -0.012503 -0.006940 -0.003570 -0.002130 0.012516 0.003571 0.006935 0.002132 0.000134 0.007086 -0.007112 0.007653 0.005102 0.002028 0.002029 -0.002554 -0.004634 -0.002299 -0.005013 -0.003993 -0.004637 -0.005005 -0.002296 -0.003993 0.317366 0.018672 0.018648 1.0E-4 0.9265 -0.3763 1.0 -2.0E-4 -4.0E-4 5.0E-4 0.3763 0.9265 -0.0101 -0.0017 0.0118 -0.39 -0.066 0.456 -0.139 -0.024 0.163 -0.13 -0.022 0.152 1 N 14 -0.0017 0.9914 -0.1309 1.0 0.0016 -5.0E-4 3.0E-4 0.1309 0.9914 -0.0136 -0.0122 0.0258 -1.82 -1.637 3.457 -0.649 -0.584 1.233 -0.607 -0.546 1.153 2 C 13 0.7669 -0.6015 -0.2236 0.4753 0.7665 -0.4319 0.4312 0.225 0.8738 -0.0068 -0.003 0.0099 -3.633 -1.623 5.256 -1.296 -0.579 1.875 -1.212 -0.542 1.753 3 H 1 0.7669 0.6018 0.2228 -0.476 0.7663 -0.4314 -0.4304 0.2248 0.8742 -0.0068 -0.003 0.0098 -3.631 -1.624 5.255 -1.295 -0.58 1.875 -1.211 -0.542 1.753 4 H 1 1.0 5.0E-4 -5.0E-4 -3.0E-4 0.9442 0.3293 6.0E-4 -0.3293 0.9442 -0.0037 -0.0022 0.006 -1.984 -1.199 3.183 -0.708 -0.428 1.136 -0.662 -0.4 1.062 5 H 1 0.8347 -0.239 0.4961 0.04 0.9249 0.3781 -0.5492 -0.2958 0.7816 -0.0118 -0.0057 0.0175 -1.587 -0.763 2.35 -0.566 -0.272 0.839 -0.529 -0.254 0.784 6 C 13 0.6409 -0.3738 0.6705 0.0149 0.8793 0.476 0.7675 0.2951 -0.5691 -0.0056 -0.0047 0.0103 -2.987 -2.512 5.499 -1.066 -0.896 1.962 -0.996 -0.838 1.834 7 H 1 0.8679 -0.4905 0.0782 0.1091 0.3417 0.9335 0.4846 0.8017 -0.3501 -0.0102 -0.0042 0.0144 -5.43 -2.266 7.696 -1.938 -0.809 2.746 -1.811 -0.756 2.567 8 H 1 0.9481 -0.2043 0.2437 -0.0174 0.7318 0.6813 -0.3175 -0.6502 0.6902 -0.0035 -0.0028 0.0062 -1.847 -1.471 3.318 -0.659 -0.525 1.184 -0.616 -0.491 1.107 9 H 1 0.8344 0.2392 -0.4966 -0.0399 0.9248 0.3783 0.5498 -0.2958 0.7812 -0.0118 -0.0057 0.0175 -1.588 -0.764 2.352 -0.567 -0.273 0.839 -0.53 -0.255 0.785 10 C 13 0.8679 0.4905 -0.0788 -0.1083 0.3416 0.9336 -0.4848 0.8017 -0.3496 -0.0102 -0.0042 0.0144 -5.432 -2.266 7.697 -1.938 -0.809 2.747 -1.812 -0.756 2.568 11 H 1 -0.6404 -0.3735 0.6711 -0.0142 0.8794 0.4758 0.7679 -0.2952 0.5685 -0.0056 -0.0047 0.0103 -2.986 -2.512 5.498 -1.065 -0.896 1.962 -0.996 -0.838 1.834 12 H 1 0.948 0.2038 -0.2447 0.0186 0.7318 0.6813 0.3179 -0.6504 0.6899 -0.0035 -0.0028 0.0062 -1.847 -1.471 3.319 -0.659 -0.525 1.184 -0.616 -0.491 1.107 13 H 1 -3.0E-4 0.7333 -0.6799 1.0 0.0 -4.0E-4 3.0E-4 0.6799 0.7333 -0.2157 -0.2051 0.4208 -36.937 -35.112 72.049 -13.18 -12.529 25.709 -12.321 -11.712 24.033 14 B 11 0.4128 0.6663 -0.6209 0.4311 0.4576 0.7777 0.8023 -0.5887 -0.0983 -0.0395 2.0E-4 0.0393 -21.056 0.107 20.95 -7.513 0.038 7.475 -7.024 0.036 6.988 15 H 1 PT1406.500S Tue Oct 1 17:19:45 2024 -14.52977 -10.34954 -10.34763 -10.34762 -6.80103 -1.08083 -0.83392 -0.83313 -0.73244 -0.64227 -0.59443 -0.59404 -0.51825 -0.51785 -0.49855 -0.48113 -0.47984 -0.47894 -0.40937 -0.36501 -0.18942 0.10929 0.16054 0.17556 0.17705 0.18183 0.18319 0.18665 0.22204 0.22236 0.25458 0.25821 0.26444 0.26546 0.29598 0.30247 0.36650 0.41028 0.43684 0.48040 0.48574 0.49826 0.56505 0.59618 0.60799 0.68425 0.69189 0.69580 0.70890 0.71199 0.72349 0.74231 0.74477 0.75435 0.75913 0.76815 0.77199 0.79629 0.81552 0.83012 0.90312 0.91454 0.91639 0.93678 1.13545 1.15072 1.15716 1.18036 1.26973 1.29480 1.35527 1.41719 1.46797 1.46927 1.53980 1.57998 1.58531 1.59208 1.60778 1.62480 1.71033 1.71371 1.78096 1.83029 1.83482 1.84919 1.86487 1.88027 1.88466 1.90644 1.92176 1.94180 1.95103 1.96162 2.06182 2.06390 2.07186 2.09063 2.10774 2.14827 2.23273 2.23555 2.31360 2.35398 2.36991 2.45000 2.48097 2.48547 2.48554 2.66503 2.68064 2.69009 2.71785 2.72659 2.77179 2.79110 2.93546 2.94329 2.95384 2.95665 3.04868 3.13133 3.13667 3.19667 3.19708 -14.53021 -10.34897 -10.34738 -10.34737 -6.79367 -1.07981 -0.83264 -0.83237 -0.73022 -0.63597 -0.59347 -0.59262 -0.51739 -0.51605 -0.48342 -0.48058 -0.47955 -0.47833 -0.40231 -0.35683 0.06769 0.10979 0.16141 0.17634 0.17755 0.18156 0.18441 0.19387 0.22211 0.22314 0.25507 0.25762 0.26446 0.27228 0.30520 0.30950 0.36910 0.41225 0.45418 0.48088 0.49522 0.52874 0.56986 0.60043 0.60834 0.68464 0.69171 0.69556 0.70914 0.71242 0.72483 0.74263 0.74589 0.75715 0.76048 0.76859 0.77867 0.79663 0.82120 0.83456 0.90428 0.92210 0.93210 0.93758 1.13886 1.15823 1.16385 1.19268 1.27420 1.30943 1.35531 1.43509 1.47822 1.48179 1.54957 1.58053 1.58549 1.59213 1.60825 1.62866 1.71039 1.72025 1.78791 1.83066 1.83679 1.85019 1.86675 1.88298 1.88594 1.90680 1.92616 1.94513 1.95447 1.97512 2.06443 2.06706 2.07723 2.09157 2.11026 2.15341 2.23381 2.23785 2.31452 2.35515 2.37138 2.45079 2.48126 2.48618 2.48641 2.67310 2.68602 2.69172 2.72231 2.72732 2.77252 2.79372 2.93600 2.94405 2.95454 2.95802 3.05024 3.13201 3.13745 3.19692 3.19722 2-A. 6.83842671e-04 -1.22356178e+00 1.75981913e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 -3.1100 4.4730 5.4479 -32.9177 -36.9435 -41.2761 0.0021 -0.0031 5.2711 4.1281 0.1023 -4.2303 0.0021 -0.0031 5.2711 0.0061 -17.0693 29.6285 0.0045 -5.1967 6.1323 0.0068 -9.7172 9.9933 -0.0016 -199.9295 -240.4210 -263.3047 0.0108 -0.0164 0.0113 24.6448 -0.0154 24.9734 -72.6688 -78.0788 -78.1876 9.6251 -0.0032 0.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -200.2625926 0.752782 0. 0.750005 6.98E-9 1.259E-5 -5.6320992,2.9258728,2.7062264,-0.5930376,-0.9003147,-0.227917 C01 [X(C3H11B1N1)] 2.1300624 0.1318419 0.198794 0.000056469 0.000000776 0.000001132 -0.000025550 -0.000013376 -0.000017035 0.000000776 0.000003913 0.000001236 -0.000005093 -0.000001099 0.000005492 0.000008929 0.000001327 0.000005829 -0.000007148 0.000009618 0.000004042 0.000002002 0.000002510 0.000004403 0.000001820 -0.000000761 -0.000005394 0.000008284 0.000001595 -0.000001276 -0.000021637 -0.000014046 0.000012852 0.000002498 -0.000001308 -0.000003305 0.000002633 0.000004592 0.000000381 0.000012977 0.000005732 -0.000001554 -0.000028294 0.000017000 0.000014130 -0.000005392 -0.000003594 -0.000011159 -0.000003275 -0.000012878 -0.000009774 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.8254,-.6398,-.0627;-2.4,.1071,1.143;-2.8125,1.1218,1.0935;-2.8053,-.394,2.03;-1.2992,.1522,1.2076;-2.2973,-2.0185,-.0016;-2.6995,-2.5135,.8902;-2.641,-2.5655,-.8878;-1.196,-2.0072,.039;-2.3059,.0349,-1.2704;-2.6499,-.5149,-2.1548;-2.7141,1.0516,-1.3124;-1.2047,.0723,-1.2464;-4.4446,-.6882,-.13;-4.8771,-1.392,.7638;-4.8848,.4233,-.3577; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 42 C1[X(C3H11BN)] 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 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.8254,-.6398,-.0627;-2.4,.1071,1.143;-2.8125,1.1218,1.0935;-2.8053,-.394,2.03;-1.2992,.1522,1.2076;-2.2973,-2.0185,-.0016;-2.6995,-2.5135,.8902;-2.641,-2.5655,-.8878;-1.196,-2.0072,.039;-2.3059,.0349,-1.2704;-2.6499,-.5149,-2.1548;-2.7141,1.0516,-1.3124;-1.2047,.0723,-1.2464;-4.4446,-.6882,-.13;-4.8771,-1.392,.7638;-4.8848,.4233,-.3577; 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 14 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "Me3N_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 16 1.4807 1.4777 1.4777 1.6213 1.0964 1.0964 1.1036 1.0964 1.0966 1.1021 1.0966 1.0964 1.102 1.217 1.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 15 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 16 16 109.5258 109.5214 109.6204 109.5206 109.3172 109.3216 108.7781 108.7801 110.7878 108.6844 109.8839 109.8824 108.8929 108.6588 110.4285 108.4904 109.9535 110.3692 108.6575 108.8919 110.4254 108.4926 110.3695 109.9564 109.9801 109.9795 122.4859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 16 -179.0271 -60.7974 60.0875 60.8481 179.0778 -60.0373 -59.0908 59.1389 -179.9763 60.6255 178.6187 -60.1961 -179.2492 -61.256 59.9292 -59.4962 58.497 179.6822 -178.5929 -60.5984 60.2243 61.2791 179.2736 -59.9037 -58.4712 59.5233 -179.654 -68.885 68.8696 51.1787 -171.0667 171.0541 -51.1914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00353 0.00427 0.00445 0.02050 0.04435 0.04536 0.04661 0.04677 0.04687 0.04758 0.04834 0.04876 0.05286 0.09343 0.12809 0.12892 0.13330 0.13427 0.13901 0.14034 0.16234 0.17209 0.17465 0.17714 0.18596 0.19130 0.19236 0.22997 0.23100 0.32735 0.33437 0.33727 0.34011 0.34452 0.35372 0.35472 0.35566 0.35571 0.35594 0.35652 0.36590 Angle between quadratic step and forces= 70.14 degrees. 1 2 0.00026653 0.00000005 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.79820 2.79244 2.79245 3.06385 2.07199 2.07198 2.08551 2.07188 2.07236 2.08258 2.07237 2.07187 2.08256 2.29978 2.29981 1.91159 1.91151 1.91324 1.91149 1.90794 1.90802 1.89854 1.89857 1.93361 1.89690 1.91784 1.91781 1.90054 1.89645 1.92734 1.89352 1.91905 1.92631 1.89643 1.90052 1.92729 1.89355 1.92631 1.91910 1.91952 1.91950 2.13778 -3.12461 -1.06111 1.04872 1.06200 3.12550 -1.04785 -1.03133 1.03217 -3.14118 1.05811 3.11748 -1.05062 -3.12849 -1.06912 1.04596 -1.03841 1.02097 3.13605 -3.11703 -1.05764 1.05111 1.06952 3.12891 -1.04552 -1.02052 1.03888 -3.13555 -1.20227 1.20200 0.89324 -2.98568 2.98546 -0.89346 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 -0.00006 0.00023 0.00001 0.00002 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00006 0.00001 0.00009 -0.00003 0.00002 -0.00001 -0.00009 0.00005 0.00002 0.00002 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00010 0.00011 0.00021 -0.00043 -0.00040 -0.00041 -0.00051 -0.00048 -0.00049 -0.00045 -0.00041 -0.00043 -0.00050 -0.00046 -0.00049 -0.00037 -0.00033 -0.00036 -0.00047 -0.00043 -0.00046 -0.00000 0.00002 -0.00001 -0.00008 -0.00006 -0.00010 -0.00003 -0.00001 -0.00004 -0.00012 0.00037 -0.00012 0.00036 -0.00016 0.00033 -0.00007 -0.00004 -0.00006 0.00023 0.00001 0.00002 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00006 0.00001 0.00009 -0.00003 0.00002 -0.00001 -0.00009 0.00005 0.00002 0.00002 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00010 0.00011 0.00021 -0.00043 -0.00040 -0.00041 -0.00051 -0.00048 -0.00049 -0.00045 -0.00041 -0.00043 -0.00050 -0.00046 -0.00049 -0.00037 -0.00033 -0.00036 -0.00047 -0.00043 -0.00046 -0.00000 0.00002 -0.00001 -0.00008 -0.00006 -0.00010 -0.00003 -0.00001 -0.00004 -0.00012 0.00037 -0.00012 0.00036 -0.00016 0.00033 2.79812 2.79240 2.79240 3.06408 2.07199 2.07199 2.08555 2.07188 2.07238 2.08261 2.07238 2.07188 2.08261 2.29975 2.29975 1.91160 1.91160 1.91321 1.91151 1.90794 1.90794 1.89859 1.89859 1.93363 1.89689 1.91778 1.91778 1.90054 1.89644 1.92733 1.89356 1.91904 1.92629 1.89644 1.90054 1.92733 1.89356 1.92629 1.91904 1.91961 1.91961 2.13799 -3.12504 -1.06151 1.04832 1.06149 3.12502 -1.04834 -1.03178 1.03175 3.14158 1.05761 3.11703 -1.05111 -3.12886 -1.06945 1.04560 -1.03888 1.02054 3.13559 -3.11704 -1.05762 1.05110 1.06944 3.12885 -1.04561 -1.02055 1.03887 -3.13560 -1.20239 1.20237 0.89311 -2.98531 2.98530 -0.89313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.000881 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.961795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 16 1.4807 1.4777 1.4777 1.6213 1.0964 1.0964 1.1036 1.0964 1.0966 1.1021 1.0966 1.0964 1.102 1.217 1.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 15 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 16 16 109.5258 109.5214 109.6204 109.5206 109.3172 109.3216 108.7781 108.7801 110.7878 108.6844 109.8839 109.8824 108.8929 108.6588 110.4285 108.4904 109.9535 110.3692 108.6575 108.8919 110.4254 108.4926 110.3695 109.9564 109.9801 109.9795 122.4859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 -179.0271 -60.7974 60.0875 60.8481 179.0778 -60.0373 -59.0908 59.1389 180.0237 60.6255 178.6187 -60.1961 -179.2492 -61.256 59.9292 -59.4962 58.497 179.6822 -178.5929 -60.5984 60.2243 61.2791 179.2736 -59.9037 -58.4712 59.5233 -179.654 -68.885 68.8696 51.1787 -171.0667 171.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 130 A 125 A 125 202 130 21 20 192.8299032663 16 16 16 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 -0.0097639864 0.000000 1.480742 0.000000 2.107143 1.096448 0.000000 2.107166 1.096444 1.781753 0.000000 2.137867 1.103602 1.800901 1.800881 0.000000 1.477694 2.416367 3.365416 2.650341 2.677771 0.000000 2.105907 2.649769 3.642725 2.408852 3.027825 1.096389 0.000000 2.103120 3.365241 4.189362 3.640818 3.684696 1.096646 1.779703 0.000000 2.129536 2.671738 3.676268 3.025875 2.457452 1.102055 1.800351 1.805127 0.000000 1.477703 2.416308 2.650658 3.365395 2.677286 2.413806 3.364157 2.649653 2.667624 0.000000 2.103114 3.365188 3.640896 4.189365 3.684439 2.649830 3.642674 2.410507 3.025451 1.096649 0.000000 2.105900 2.649454 2.408915 3.642727 3.026758 3.364148 4.190667 3.642659 3.672402 1.096387 1.779728 0.000000 2.129497 2.671843 3.026731 3.676106 2.457097 2.667368 3.672312 3.024816 2.444695 1.102045 1.805125 1.800373 0.000000 1.621319 2.536446 2.727014 2.727461 3.519840 2.529291 2.723623 2.711419 3.510200 2.529367 2.711271 2.723941 3.510223 0.000000 2.336272 2.920140 3.269581 2.625128 3.922113 2.762899 2.452711 3.017439 3.801805 3.575591 3.774594 3.867832 4.435195 1.216993 0.000000 2.336273 2.920000 2.624511 3.270020 3.921772 3.575556 3.867555 3.774769 4.435248 2.763086 3.017346 2.453192 3.802056 1.217006 2.133809 0.000000 C3H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:0,.016,-.0521;.0007,.8029,1.2022;.8914,1.4421,1.2174;-.8904,1.4417,1.2186;.0014,.1371,2.0823;-1.207,-.8351,-.1005;-2.0954,-.193,-.0768;-1.2057,-1.3924,-1.045;-1.2223,-1.5299,.7548;1.2068,-.8354,-.1015;1.2048,-1.3923,-1.0462;2.0953,-.1935,-.0782;1.2224,-1.5305,.7535;-.0005,1.0203,-1.3249;-1.0675,1.6014,-1.3956;1.0664,1.6014,-1.3965; 4.8305953 4.7885461 4.6706616 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -200.262592606651 -200.262592607 1 0.7528 1.977165197563e+02 -8.466348286472e+02 2.558355770043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572826642 LenY= 1572809301 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. 0.7528 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 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. 4734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=136495215. 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= 7875 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.40D-15 1.96D-09 XBig12= 4.16D+01 1.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.40D-15 1.96D-09 XBig12= 2.32D+00 4.33D-01. 48 vectors produced by pass 2 Test12= 8.40D-15 1.96D-09 XBig12= 6.54D-02 6.90D-02. 48 vectors produced by pass 3 Test12= 8.40D-15 1.96D-09 XBig12= 6.52D-04 3.77D-03. 48 vectors produced by pass 4 Test12= 8.40D-15 1.96D-09 XBig12= 5.54D-06 3.83D-04. 48 vectors produced by pass 5 Test12= 8.40D-15 1.96D-09 XBig12= 5.44D-08 2.94D-05. 47 vectors produced by pass 6 Test12= 8.40D-15 1.96D-09 XBig12= 3.59D-10 2.80D-06. 12 vectors produced by pass 7 Test12= 8.40D-15 1.96D-09 XBig12= 1.93D-12 2.09D-07. 3 vectors produced by pass 8 Test12= 8.40D-15 1.96D-09 XBig12= 1.12D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 350 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.924 -0.000 57.951 0.001 -1.259 57.959 58.090 -0.000 58.182 0.000 -0.447 57.890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C H H H C H H H C H H H B H H 14 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 -0.01949 0.05143 0.00061 0.00061 0.00540 0.01936 -0.00005 0.00002 0.00083 0.01938 0.00002 -0.00005 0.00083 0.21090 -0.00564 -0.00564 -6.29577 57.82090 2.74815 2.74111 24.14852 21.76126 -0.23516 0.08600 3.72414 21.78231 0.08358 -0.23653 3.72513 302.50780 -25.21850 -25.21538 -2.24649 20.63193 0.98061 0.97809 8.61679 7.76496 -0.08391 0.03069 1.32887 7.77247 0.02982 -0.08440 1.32922 107.94231 -8.99859 -8.99748 -2.10004 19.28698 0.91668 0.91433 8.05508 7.25878 -0.07844 0.02869 1.24224 7.26580 0.02788 -0.07890 1.24257 100.90574 -8.41198 -8.41095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.001723 -0.012199 -0.002861 -0.002867 -0.003719 -0.002968 0.003771 -0.004330 -0.002486 -0.002950 -0.004326 0.003779 -0.002484 -0.205075 0.018587 0.018577 -0.007004 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4.921677 11.332579 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 -3.1100 4.4730 5.4479 -32.9177 -36.9435 -41.2761 0.0021 -0.0031 5.2711 4.1281 0.1023 -4.2303 0.0021 -0.0031 5.2711 0.0061 -17.0693 29.6285 0.0045 -5.1967 6.1323 0.0068 -9.7172 9.9933 -0.0016 -199.9295 -240.4210 -263.3047 0.0108 -0.0164 0.0113 24.6448 -0.0154 24.9734 -72.6688 -78.0788 -78.1876 9.6251 -0.0032 0.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -200.2625926 0.752782 0. 0.750005 2.873E-9 1.259E-5 0.1439539 0.150792 -200.1118006 -200.1108564 -200.1482243 -5.6320993,2.925873,2.7062263,-0.5930376,-0.9003147,-0.2279169 C01 [X(C3H11B1N1)] 2.1300622 0.131842 0.198794 -0.7440301 0.0313821 0.0524047 -0.033875 -0.4820275 0.0534962 -0.0532611 0.0530461 -0.428666 0.1787274 0.0306746 0.0486218 0.0679481 0.1319635 0.1383912 0.1089761 0.1386599 0.269799 0.0690917 0.057679 -0.0107786 0.0259055 -0.02448 -0.0169145 -0.0214787 0.0345966 0.0628528 0.0697502 -0.0351988 0.0460447 -0.0303474 0.037836 0.066443 0.0131815 0.0147196 -0.0002138 -0.1830734 -0.0555348 -0.0878959 -0.0102543 0.0628742 -0.0384307 -0.0146068 -0.0380904 0.0251034 0.2183565 -0.0585701 0.0108358 -0.1542896 0.3655526 -0.0173785 0.011457 -0.0085057 0.0549637 0.0725433 -0.019338 0.0592339 0.0121528 0.0386474 0.0131968 0.0341424 0.0677996 -0.0111027 0.0920968 -0.0308713 -0.0599526 0.0074174 0.0436042 -0.0108447 -0.0229705 -0.0699682 -0.0067456 -0.155787 0.0583113 -0.0085435 -0.045342 0.0186715 0.0073549 -0.0159962 0.0115128 0.0817384 0.2169313 0.035865 -0.0464802 0.0792578 0.128181 -0.1281676 -0.1317774 -0.1373967 0.293721 0.0922669 -0.0395065 -0.0543666 -0.0237905 0.0353048 -0.0741803 -0.0039116 -0.0146765 0.0014212 0.0721468 0.0621551 0.0089879 0.0258357 -0.0330477 0.0316357 0.026249 -0.0230082 0.0609607 -0.1555836 -0.0348866 0.0488789 0.0048487 0.0613911 0.0332283 -0.0471299 0.0286695 0.0388467 0.5176749 -0.0151932 -0.0263334 -0.0276473 0.0942087 -0.2719884 -0.0465422 -0.2721284 -0.177806 -0.1802306 0.0108824 0.0066386 -0.0292859 -0.1394258 0.1273533 0.1308914 0.1876363 -0.232655 -0.180881 0.0021498 0.0127045 0.1314658 -0.339254 0.0868052 0.0327767 0.0271338 -0.0322178 59.2041661|-0.0782566|56.863753|-0.1429176|-0.097456|56.7667309 0.000056462 0.000000784 0.000001143 -0.000025555 -0.000013370 -0.000017034 0.000000780 0.000003904 0.000001236 -0.000005093 -0.000001098 0.000005489 0.000008935 0.000001328 0.000005830 -0.000007156 0.000009616 0.000004046 0.000002002 0.000002510 0.000004403 0.000001817 -0.000000764 -0.000005398 0.000008298 0.000001595 -0.000001276 -0.000021642 -0.000014048 0.000012847 0.000002497 -0.000001307 -0.000003305 0.000002632 0.000004593 0.000000381 0.000012988 0.000005733 -0.000001554 -0.000028309 0.000016996 0.000014125 -0.000005387 -0.000003586 -0.000011162 -0.000003270 -0.000012886 -0.000009771 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.8254,-.6398,-.0627;-2.4,.1071,1.143;-2.8125,1.1218,1.0935;-2.8053,-.394,2.03;-1.2992,.1522,1.2076;-2.2973,-2.0185,-.0016;-2.6995,-2.5135,.8902;-2.641,-2.5655,-.8878;-1.196,-2.0072,.039;-2.3059,.0349,-1.2704;-2.6499,-.5149,-2.1548;-2.7141,1.0516,-1.3124;-1.2047,.0723,-1.2464;-4.4446,-.6882,-.13;-4.8771,-1.392,.7638;-4.8848,.4233,-.3577; Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 C1[X(C3H11BN)] 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 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-2.8254,-.6398,-.0627;-2.4,.1071,1.143;-2.8125,1.1218,1.0935;-2.8053,-.394,2.03;-1.2992,.1522,1.2076;-2.2973,-2.0185,-.0016;-2.6995,-2.5135,.8902;-2.641,-2.5655,-.8878;-1.196,-2.0072,.039;-2.3059,.0349,-1.2704;-2.6499,-.5149,-2.1548;-2.7141,1.0516,-1.3124;-1.2047,.0723,-1.2464;-4.4446,-.6882,-.13;-4.8771,-1.392,.7638;-4.8848,.4233,-.3577; chk=Me3N_rad.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 14 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "Me3N_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 345 A 309 A 309 442 345 21 20 192.8299032663 16 16 16 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 -0.0097639864 0.000000 1.480742 0.000000 2.107143 1.096448 0.000000 2.107166 1.096444 1.781753 0.000000 2.137867 1.103602 1.800901 1.800881 0.000000 1.477694 2.416367 3.365416 2.650341 2.677771 0.000000 2.105907 2.649769 3.642725 2.408852 3.027825 1.096389 0.000000 2.103120 3.365241 4.189362 3.640818 3.684696 1.096646 1.779703 0.000000 2.129536 2.671738 3.676268 3.025875 2.457452 1.102055 1.800351 1.805127 0.000000 1.477703 2.416308 2.650658 3.365395 2.677286 2.413806 3.364157 2.649653 2.667624 0.000000 2.103114 3.365188 3.640896 4.189365 3.684439 2.649830 3.642674 2.410507 3.025451 1.096649 0.000000 2.105900 2.649454 2.408915 3.642727 3.026758 3.364148 4.190667 3.642659 3.672402 1.096387 1.779728 0.000000 2.129497 2.671843 3.026731 3.676106 2.457097 2.667368 3.672312 3.024816 2.444695 1.102045 1.805125 1.800373 0.000000 1.621319 2.536446 2.727014 2.727461 3.519840 2.529291 2.723623 2.711419 3.510200 2.529367 2.711271 2.723941 3.510223 0.000000 2.336272 2.920140 3.269581 2.625128 3.922113 2.762899 2.452711 3.017439 3.801805 3.575591 3.774594 3.867832 4.435195 1.216993 0.000000 2.336273 2.920000 2.624511 3.270020 3.921772 3.575556 3.867555 3.774769 4.435248 2.763086 3.017346 2.453192 3.802056 1.217006 2.133809 0.000000 C3H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.8498 AuxInfo=1/0/N:2,6,10,14,1/E:(1,2,3)/CRV:5.4/rA:16nN4CHHHCHHHCHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:0,.016,-.0521;.0007,.8029,1.2022;.8914,1.4421,1.2174;-.8904,1.4417,1.2186;.0014,.1371,2.0823;-1.207,-.8351,-.1005;-2.0954,-.193,-.0768;-1.2057,-1.3924,-1.045;-1.2223,-1.5299,.7548;1.2068,-.8354,-.1015;1.2048,-1.3923,-1.0462;2.0953,-.1935,-.0782;1.2224,-1.5305,.7535;-.0005,1.0203,-1.3249;-1.0675,1.6014,-1.3956;1.0664,1.6014,-1.3965; 4.8305953 4.7885461 4.6706616 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= 345 345 345 345 345 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -200.376134634128 -200.402320850693 -0.026186216565 -200.483872101680 -0.081551250987 -200.484208056854 -0.000335955174 -200.484234980527 -0.000026923673 -200.484238828883 -0.000003848356 -200.484239207620 -0.000000378737 -200.484239265308 -0.000000057688 -200.484239275148 -0.000000009839 -200.484239276072 -0.000000000924 -200.484239276134 -0.000000000062 -200.484239276145 -0.000000000011 -200.484239276147 -0.000000000002 -200.484239276148 -0.000000000001 -200.484239276 14 0.7528 1.991643822153e+02 -8.485327521455e+02 2.560639913741e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572618280 LenY= 1572498814 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. 0.7528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C H H H C H H H C H H H B H H 14 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 -0.00997 0.04206 0.00055 0.00055 0.00587 0.01505 -0.00013 0.00001 0.00088 0.01507 0.00001 -0.00013 0.00088 0.12651 -0.00520 -0.00520 -3.22291 47.28466 2.44888 2.44092 26.24526 16.92098 -0.57407 0.06362 3.93149 16.93743 0.06147 -0.57528 3.93265 181.45741 -23.25741 -23.25390 -1.15001 16.87234 0.87382 0.87098 9.36496 6.03783 -0.20484 0.02270 1.40285 6.04370 0.02193 -0.20527 1.40327 64.74852 -8.29882 -8.29757 -1.07505 15.77246 0.81686 0.81420 8.75448 5.64423 -0.19149 0.02122 1.31141 5.64972 0.02050 -0.19189 1.31179 60.52768 -7.75784 -7.75667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.002005 -0.011877 -0.002617 -0.002624 -0.003498 -0.003532 0.003803 -0.004341 -0.002411 -0.003515 -0.004338 0.003811 -0.002409 -0.213795 0.017789 0.017778 -0.006780 -0.012994 -0.003695 -0.003698 -0.001136 -0.004216 -0.003481 0.006099 0.001066 -0.004223 0.006101 -0.003480 0.001068 0.080678 -0.004926 -0.004927 0.008785 0.024871 0.006313 0.006322 0.004634 0.007749 -0.000321 -0.001758 0.001345 0.007738 -0.001763 -0.000331 0.001341 0.133117 -0.012864 -0.012851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.000000 0.000004 0.003158 -0.003152 -0.000002 0.004631 0.003562 0.009775 0.001947 -0.004638 -0.009781 -0.003563 -0.001949 0.000134 -0.027762 0.027776 0.000006 0.000011 0.005435 -0.005426 0.000005 -0.012533 -0.006838 -0.003529 -0.002123 0.012548 0.003531 0.006833 0.002125 0.000140 0.008769 -0.008794 0.004959 0.004354 0.002178 0.002179 -0.002163 -0.003875 -0.002210 -0.004898 -0.003847 -0.003878 -0.004890 -0.002207 -0.003846 0.327747 0.019158 0.019134 2.0E-4 0.96 -0.2799 1.0 -3.0E-4 -4.0E-4 5.0E-4 0.2799 0.96 -0.0082 -0.002 0.0102 -0.317 -0.077 0.395 -0.113 -0.028 0.141 -0.106 -0.026 0.132 1 N 14 -0.0016 0.9936 -0.1128 1.0 0.0016 -5.0E-4 3.0E-4 0.1128 0.9936 -0.0135 -0.0119 0.0254 -1.81 -1.594 3.404 -0.646 -0.569 1.215 -0.604 -0.532 1.135 2 C 13 0.751 -0.6267 -0.2079 0.4899 0.74 -0.4609 0.4427 0.2443 0.8628 -0.0068 -0.003 0.0097 -3.605 -1.58 5.185 -1.286 -0.564 1.85 -1.203 -0.527 1.73 3 H 1 0.751 0.627 0.2072 -0.4907 0.7398 -0.4604 -0.4419 0.2441 0.8632 -0.0068 -0.003 0.0097 -3.603 -1.581 5.184 -1.286 -0.564 1.85 -1.202 -0.527 1.729 4 H 1 1.0 6.0E-4 -4.0E-4 -4.0E-4 0.9487 0.3162 6.0E-4 -0.3162 0.9487 -0.0035 -0.0019 0.0054 -1.866 -0.991 2.857 -0.666 -0.354 1.019 -0.623 -0.33 0.953 5 H 1 0.8391 -0.2569 0.4794 0.0819 0.9311 0.3555 -0.5377 -0.259 0.8023 -0.0121 -0.0053 0.0174 -1.625 -0.71 2.335 -0.58 -0.253 0.833 -0.542 -0.237 0.779 6 C 13 0.6361 -0.3775 0.673 0.0161 0.8785 0.4775 0.7714 0.2929 -0.5649 -0.0055 -0.0046 0.0102 -2.959 -2.463 5.422 -1.056 -0.879 1.935 -0.987 -0.822 1.809 7 H 1 0.8654 -0.4956 0.0739 0.1156 0.3411 0.9329 0.4875 0.7988 -0.3525 -0.0102 -0.004 0.0142 -5.464 -2.127 7.59 -1.95 -0.759 2.708 -1.822 -0.709 2.532 8 H 1 0.9427 -0.1579 0.2939 -0.0847 0.7389 0.6685 -0.3227 -0.6551 0.6832 -0.0034 -0.0026 0.006 -1.813 -1.407 3.221 -0.647 -0.502 1.149 -0.605 -0.469 1.074 9 H 1 0.8388 0.2571 -0.4799 -0.0819 0.931 0.3557 0.5383 -0.2591 0.802 -0.0121 -0.0053 0.0174 -1.626 -0.711 2.337 -0.58 -0.254 0.834 -0.542 -0.237 0.779 10 C 13 0.8654 0.4955 -0.0746 -0.1148 0.341 0.933 -0.4878 0.7988 -0.352 -0.0102 -0.004 0.0142 -5.465 -2.126 7.591 -1.95 -0.759 2.709 -1.823 -0.709 2.532 11 H 1 -0.6357 -0.3772 0.6736 -0.0155 0.8786 0.4773 0.7718 -0.293 0.5643 -0.0055 -0.0046 0.0102 -2.958 -2.463 5.421 -1.055 -0.879 1.934 -0.987 -0.822 1.808 12 H 1 0.9425 0.1573 -0.295 0.0859 0.7389 0.6684 0.3231 -0.6552 0.6829 -0.0034 -0.0026 0.006 -1.814 -1.408 3.221 -0.647 -0.502 1.149 -0.605 -0.47 1.074 13 H 1 -4.0E-4 0.7348 -0.6783 1.0 1.0E-4 -5.0E-4 3.0E-4 0.6783 0.7348 -0.2219 -0.2138 0.4357 -37.992 -36.605 74.597 -13.556 -13.062 26.618 -12.673 -12.21 24.883 14 B 11 0.417 0.6703 -0.6138 0.4085 0.4651 0.7854 0.8119 -0.5783 -0.0799 -0.0397 0.003 0.0367 -21.204 1.623 19.581 -7.566 0.579 6.987 -7.073 0.541 6.532 15 H 1 PT575.800S Tue Oct 1 17:21:11 2024 -14.52277 -10.33412 -10.33208 -10.33208 -6.79247 -1.08736 -0.83934 -0.83846 -0.73871 -0.64342 -0.59352 -0.59325 -0.51805 -0.51765 -0.50445 -0.48059 -0.47890 -0.47797 -0.41212 -0.37178 -0.19467 0.08970 0.13661 0.14294 0.14495 0.14709 0.15685 0.16278 0.18311 0.19362 0.19989 0.21025 0.21281 0.22128 0.23264 0.23989 0.25008 0.27494 0.27847 0.31541 0.31927 0.33559 0.34795 0.36208 0.37903 0.39398 0.40446 0.41580 0.42419 0.45358 0.48765 0.49329 0.49400 0.49924 0.50063 0.50562 0.50957 0.52020 0.53179 0.54408 0.55749 0.57276 0.58184 0.65770 0.66381 0.68563 0.70152 0.71147 0.73645 0.74450 0.76895 0.80991 0.81928 0.83143 0.86355 0.88347 0.90538 0.92333 0.92907 0.94328 0.95867 0.98011 0.98134 1.02071 1.02097 1.03031 1.03473 1.04501 1.05748 1.06510 1.12874 1.13554 1.15960 1.18033 1.18719 1.20350 1.21379 1.21981 1.23463 1.25570 1.26684 1.28594 1.32382 1.36805 1.37681 1.38973 1.40006 1.41277 1.43231 1.46077 1.47749 1.48684 1.50667 1.50968 1.54193 1.54445 1.55756 1.57146 1.58316 1.60205 1.64620 1.68007 1.68619 1.69948 1.70046 1.72700 1.75991 1.76084 1.79563 1.85813 1.88072 1.90969 1.98444 1.99733 2.03144 2.03657 2.10192 2.10687 2.12022 2.14232 2.18928 2.21539 2.28881 2.29563 2.29982 2.32617 2.32969 2.36230 2.42436 2.42986 2.45766 2.46596 2.55328 2.58399 2.60969 2.67271 2.68473 2.75978 2.76003 2.79060 2.79524 2.86654 2.87150 2.88647 2.89192 2.91809 2.92703 2.93139 2.94917 2.96500 2.96989 2.98312 3.07210 3.08526 3.10256 3.10560 3.10745 3.14385 3.15368 3.16042 3.18013 3.21214 3.24767 3.25269 3.32285 3.32564 3.33206 3.37766 3.40047 3.40847 3.44145 3.44376 3.46459 3.47607 3.50013 3.51548 3.53137 3.54540 3.54704 3.56352 3.59313 3.64537 3.66739 3.66786 3.68919 3.72220 3.73344 3.73955 3.74099 3.76160 3.77155 3.82090 3.82963 3.83495 3.88802 3.91134 3.91272 3.94919 3.95994 3.97416 4.00000 4.00530 4.00751 4.06866 4.09282 4.11194 4.12052 4.13049 4.16236 4.17088 4.18205 4.18871 4.20883 4.20972 4.23418 4.27974 4.27984 4.31305 4.32243 4.33239 4.33354 4.35015 4.36103 4.36824 4.38462 4.43692 4.47010 4.47835 4.49394 4.55873 4.58650 4.60555 4.63094 4.68875 4.69334 4.74246 4.75250 4.75830 4.77257 4.82337 4.83061 4.90072 4.92067 4.92565 5.00220 5.01514 5.04279 5.06237 5.07839 5.10078 5.16711 5.18690 5.23702 5.25827 5.25971 5.27662 5.29111 5.29545 5.31235 5.32546 5.36785 5.37190 5.38456 5.40743 5.40897 5.41493 5.47720 5.56224 5.58166 5.59639 5.62067 5.65668 5.69747 5.71175 5.73481 5.74188 5.78895 5.78905 5.81271 5.83920 6.02572 6.10969 6.16215 6.25986 15.37433 23.73257 23.74852 23.92317 32.86800 -14.52315 -10.33360 -10.33185 -10.33185 -6.78565 -1.08630 -0.83794 -0.83772 -0.73651 -0.63664 -0.59263 -0.59158 -0.51716 -0.51573 -0.48891 -0.47999 -0.47864 -0.47734 -0.40596 -0.36400 0.05339 0.09002 0.13648 0.14454 0.14468 0.14808 0.15739 0.16879 0.18450 0.19323 0.20383 0.21133 0.21292 0.22035 0.23226 0.23928 0.26121 0.28294 0.29607 0.31685 0.32157 0.33698 0.34850 0.36759 0.38791 0.39691 0.40467 0.41659 0.42704 0.45517 0.48841 0.49486 0.49492 0.50027 0.50150 0.50530 0.51161 0.52053 0.53157 0.54599 0.56082 0.58083 0.59229 0.66127 0.66371 0.69190 0.70634 0.71470 0.73790 0.74748 0.76962 0.81271 0.81934 0.83527 0.86537 0.88598 0.90577 0.92500 0.93300 0.95935 0.95997 0.98078 0.98407 1.02035 1.02085 1.03060 1.03618 1.04524 1.05763 1.07360 1.12972 1.13560 1.16073 1.18264 1.19136 1.20658 1.21589 1.22386 1.23458 1.25839 1.26798 1.28566 1.32709 1.37046 1.37709 1.38899 1.40220 1.41242 1.43330 1.46161 1.47913 1.48843 1.51089 1.51181 1.54251 1.54719 1.56141 1.57178 1.58387 1.60260 1.64818 1.68033 1.69510 1.69992 1.70403 1.73466 1.75905 1.76073 1.80429 1.86104 1.88613 1.92381 1.99105 2.00542 2.04180 2.05735 2.11243 2.11501 2.14502 2.16236 2.21604 2.22347 2.29256 2.29775 2.30170 2.33731 2.34824 2.37723 2.43073 2.44026 2.47704 2.48820 2.56290 2.58560 2.61092 2.67286 2.68564 2.76097 2.76331 2.79198 2.79534 2.86698 2.87422 2.88711 2.89318 2.91967 2.92800 2.93394 2.94977 2.96663 2.97109 2.98466 3.07237 3.08668 3.10316 3.10579 3.10837 3.14440 3.15593 3.16138 3.18241 3.21305 3.24860 3.25320 3.32344 3.32773 3.33214 3.37787 3.40101 3.41012 3.44201 3.44618 3.46488 3.47683 3.50160 3.51647 3.53181 3.54579 3.54811 3.56521 3.59374 3.64636 3.66797 3.66863 3.69186 3.72332 3.73652 3.74033 3.74285 3.76229 3.77421 3.82117 3.83130 3.83815 3.88897 3.91164 3.91316 3.95001 3.96082 3.97586 3.99975 4.00648 4.00805 4.06983 4.09429 4.11285 4.12105 4.13091 4.16265 4.17110 4.18211 4.18895 4.20941 4.21045 4.23447 4.27988 4.28008 4.31326 4.32320 4.33228 4.33370 4.35080 4.36183 4.36844 4.38611 4.43940 4.47035 4.47909 4.49601 4.56222 4.58798 4.61434 4.63170 4.68965 4.69429 4.74401 4.75358 4.75978 4.77397 4.82445 4.83230 4.90114 4.92113 4.92732 5.00510 5.01767 5.04325 5.06276 5.08169 5.10184 5.16778 5.18897 5.23820 5.25856 5.26011 5.27712 5.29157 5.29588 5.31280 5.32592 5.36796 5.37198 5.38468 5.40767 5.40915 5.41515 5.47816 5.56309 5.58228 5.59701 5.62097 5.65706 5.69776 5.71219 5.73519 5.74217 5.78942 5.78963 5.81285 5.83939 6.02643 6.10954 6.16198 6.25993 15.38792 23.73311 23.74881 23.92357 32.86758 2-A. 0.0017 -2.9820 4.3602 5.2823 -33.3727 -37.2434 -41.6253 0.0020 -0.0031 5.0084 4.0411 0.1704 -4.2115 0.0020 -0.0031 5.0084 0.0063 -17.3731 30.7850 0.0047 -5.3480 6.3163 0.0072 -9.5966 10.1580 -0.0015 -205.4695 -247.8277 -273.9124 0.0113 -0.0178 0.0115 24.5882 -0.0162 24.0488 -74.9967 -80.9839 -79.6199 10.0540 -0.0029 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-10-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-200.4842393 S2=0.752838 S2-1=0. S2A=0.750005 RMSD=2.417e-09 Dipole=2.0634825,0.1361912,0.2062808 Quadrupole=-5.4086088,2.8350613,2.5735474,-0.6153128,-0.9383132,-0.2701021 PG=C01 [X(C3H11B1N1)] 0 -2.8254305293 -0.6398035536 -0.0627359634 0 -2.3999505377 0.1070853542 1.1429670994 0 -2.8124965714 1.1217543779 1.0934646976 0 -2.8053359131 -0.3940249273 2.0299505183 0 -1.2991663412 0.1521924873 1.2075930469 0 -2.2972939181 -2.0185397126 -0.0015891867 0 -2.6994752402 -2.5135385719 0.8902041547 0 -2.6409685267 -2.5655229332 -0.8877774451 0 -1.196045311 -2.0071650979 0.0390002915 0 -2.305894165 0.0348551322 -1.2704290616 0 -2.6499125186 -0.5148756926 -2.154785888 0 -2.7140710194 1.0515619158 -1.312415038 0 -1.2047479586 0.0723133498 -1.2463894098 0 -4.4446319665 -0.6882108572 -0.1299584153 0 -4.8770789355 -1.3919999631 0.7637655481 0 -4.8847824477 0.4233222622 -0.3577002786