Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 5-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 37 200 (5D, 7F) def2SVP 60 60 C1[X(C7H12BN2)] C1[X(C7H12BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 122.89929999999998 0 2 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.629,.7071,0;-3.2189,1.7291,.002;-3.2189,-.3147,-.002;-.2814,.7046,1.2083;-.2814,.7096,-1.2079;1.1133,.7052,1.2086;-.8316,.7035,2.1604;1.1137,.7092,-1.2078;-.831,.7114,-2.1603;1.8111,.7071,.0001;1.6631,.7038,2.1609;1.6634,.7107,-2.1603;-.9789,.7071,0;3.2811,.7076,.0008;3.771,1.9071,-.6936;4.8025,2.0612,-.4546;3.6654,1.7757,-1.7502;3.2016,2.7575,-.3813;3.7718,-.4934,-.6904;4.823,-.5984,-.5201;3.2616,-1.3552,-.3137;3.5881,-.4007,-1.7404; /usr/local/CompChem/Gaussian/g16/g16 Output=BH2_NMe3_py.log chk=BH2_NMe3_py.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 11 1 1 12 12 12 1 12 1 12 1 1 14 14 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 1 0 1 0 1 1 2 2 0 1 1 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 1 1 1 4 4 4 5 5 5 6 6 8 8 10 14 14 15 15 15 19 19 19 2 3 13 6 7 13 8 9 13 10 11 10 12 14 15 19 16 17 18 20 21 22 1.18 1.18 1.65 1.3947 1.0997 1.3952 1.3951 1.0996 1.3948 1.3954 1.0997 1.3948 1.0998 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 1 1 4 10 10 15 14 14 14 16 16 17 14 14 14 20 20 21 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 3 13 13 7 13 13 9 13 13 10 11 11 10 12 12 8 14 14 4 5 5 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 120.0 120.0 120.0 120.0105 120.0086 119.9808 119.992 120.0 120.008 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 119.9972 120.0043 119.9985 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 13 13 6 6 7 7 9 9 13 13 8 8 9 9 4 4 11 11 5 5 12 12 6 6 8 8 10 10 10 19 19 19 10 10 10 15 15 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 4 5 4 5 10 11 10 11 1 5 1 5 10 12 10 12 1 4 1 4 8 14 8 14 6 14 6 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 90.0097 -89.9955 -89.9903 90.0045 -179.9777 0.041 -0.0568 179.9619 -179.9729 0.0323 -0.052 179.9532 179.9881 0.0007 -0.0376 179.975 -179.9798 0.0149 -0.0056 179.9892 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 -120.1558 119.8442 59.8137 -60.1864 163.6818 -76.3181 43.6818 -76.3182 43.6818 163.6818 -168.5797 -48.5797 71.4203 71.4203 -168.5797 -48.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 200 A 334 210 499.5018519461 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 45 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00210 0.00710 0.00868 0.01384 0.01539 0.01642 0.01939 0.01964 0.02013 0.02088 0.02190 0.02267 0.02447 0.04856 0.06969 0.07283 0.07464 0.07591 0.09417 0.13886 0.15212 0.15627 0.15904 0.16003 0.16081 0.16231 0.16322 0.16671 0.17426 0.18024 0.21354 0.22650 0.22921 0.23603 0.24696 0.24860 0.26159 0.26330 0.32566 0.33720 0.33814 0.34059 0.34207 0.35830 0.36485 0.37182 0.37198 0.37246 0.37353 0.38078 0.39547 0.41582 0.41963 0.44148 0.45657 0.47897 0.51621 0.53355 0.57440 -2.53881194e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.28019 2.28019 2.68782 2.58050 2.05820 2.64893 2.58053 2.05820 2.64896 2.68870 2.05879 2.68863 2.05880 2.61854 2.72440 2.72443 2.07352 2.09394 2.08302 2.07351 2.08302 2.09394 2.15495 2.06412 2.06411 2.12805 2.14734 2.00779 2.12808 2.14730 2.00780 2.12713 2.04107 2.11498 2.12716 2.04108 2.11494 2.00580 2.13868 2.13870 2.13591 2.13592 2.01134 2.07847 2.07846 2.07408 1.90956 1.97335 1.94301 1.88458 1.86857 1.88093 1.90952 1.94301 1.97333 1.86864 1.88458 1.88093 0.00267 3.13765 -3.13756 -0.00258 3.14143 0.00123 0.00291 -3.13729 -3.13257 0.01520 0.01190 -3.12351 -3.14147 -0.00123 -0.00298 3.13725 3.13261 -0.01517 -0.01190 3.12351 -0.02058 3.11611 3.11956 -0.02693 0.02062 -3.11608 -3.11956 0.02693 2.97170 0.17522 -0.17516 -2.97164 3.10754 -1.07462 1.04575 -0.37829 1.72273 -2.44008 -3.10781 -1.04596 1.07440 0.37803 2.43987 -1.72296 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 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 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00006 0.00003 -0.00026 -0.00023 -0.00024 -0.00021 -0.00003 0.00004 -0.00003 0.00004 0.00025 0.00021 0.00025 0.00021 0.00012 0.00012 0.00016 0.00016 -0.00014 -0.00013 -0.00021 -0.00021 -0.00006 -0.00021 -0.00007 -0.00021 0.00033 0.00031 0.00030 0.00047 0.00045 0.00044 0.00003 0.00000 -0.00000 -0.00011 -0.00013 -0.00014 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00004 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00004 0.00008 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00008 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00005 0.00003 0.00005 0.00006 0.00009 0.00007 -0.00011 0.00005 -0.00013 -0.00008 -0.00007 -0.00007 0.00010 0.00010 0.00010 -0.00001 -0.00001 0.00001 -0.00018 -0.00018 -0.00017 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00007 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00005 0.00003 -0.00001 0.00007 0.00002 -0.00020 -0.00019 -0.00017 -0.00016 -0.00002 0.00001 -0.00002 0.00002 0.00017 0.00016 0.00018 0.00017 0.00009 0.00006 0.00013 0.00011 -0.00011 -0.00008 -0.00015 -0.00012 0.00001 -0.00032 -0.00002 -0.00035 0.00026 0.00024 0.00023 0.00057 0.00055 0.00054 0.00002 -0.00000 0.00000 -0.00029 -0.00031 -0.00031 2.28020 2.28020 2.68781 2.58052 2.05820 2.64896 2.58052 2.05820 2.64898 2.68867 2.05879 2.68865 2.05880 2.61853 2.72440 2.72441 2.07351 2.09393 2.08303 2.07351 2.08303 2.09393 2.15494 2.06412 2.06412 2.12805 2.14733 2.00780 2.12807 2.14731 2.00779 2.12715 2.04105 2.11498 2.12716 2.04107 2.11495 2.00579 2.13870 2.13868 2.13592 2.13592 2.01133 2.07848 2.07848 2.07415 1.90956 1.97332 1.94304 1.88458 1.86859 1.88092 1.90955 1.94302 1.97333 1.86860 1.88458 1.88093 0.00265 3.13761 -3.13760 -0.00263 3.14146 0.00121 0.00298 -3.13727 -3.13277 0.01501 0.01174 -3.12367 -3.14149 -0.00122 -0.00300 3.13727 3.13278 -0.01500 -0.01172 3.12368 -0.02049 3.11617 3.11970 -0.02682 0.02050 -3.11616 -3.11971 0.02681 2.97171 0.17491 -0.17518 -2.97199 3.10780 -1.07438 1.04598 -0.37772 1.72328 -2.43955 -3.10779 -1.04596 1.07440 0.37774 2.43956 -1.72326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000812 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.649996e-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 1 1 1 4 4 4 5 5 5 6 6 8 8 10 14 14 15 15 15 19 19 19 2 3 13 6 7 13 8 9 13 10 11 10 12 14 15 19 16 17 18 20 21 22 1.2066 1.2066 1.4223 1.3655 1.0892 1.4018 1.3656 1.0892 1.4018 1.4228 1.0895 1.4228 1.0895 1.3857 1.4417 1.4417 1.0973 1.1081 1.1023 1.0973 1.1023 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 1 1 4 10 10 15 14 14 14 16 16 17 14 14 14 20 20 21 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 3 13 13 7 13 13 9 13 13 10 11 11 10 12 12 8 14 14 4 5 5 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 123.4698 118.2653 118.2649 121.9285 123.0333 115.0381 121.9302 123.0313 115.0382 121.8758 116.9445 121.1796 121.8774 116.9455 121.177 114.9238 122.5373 122.5383 122.3785 122.3792 115.2413 119.0876 119.0873 118.8358 109.4099 113.0647 111.3265 107.9786 107.0614 107.7691 109.4077 111.3263 113.0638 107.065 107.9786 107.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 13 13 6 6 7 7 9 9 13 13 8 8 9 9 4 4 11 11 5 5 12 12 6 6 8 8 10 10 10 19 19 19 10 10 10 15 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 4 5 4 5 10 11 10 11 1 5 1 5 10 12 10 12 1 4 1 4 8 14 8 14 6 14 6 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 0.1532 179.7741 -179.7688 -0.148 179.9906 0.0703 0.1667 -179.7536 -179.4829 0.8711 0.682 -178.964 -179.9927 -0.0704 -0.171 179.7513 179.4851 -0.8689 -0.6819 178.9641 -1.1791 178.5401 178.7379 -1.543 1.1812 -178.538 -178.7379 1.543 170.2662 10.0396 -10.036 -170.2625 178.0492 -61.5711 59.917 -21.6743 98.7054 -139.8065 -178.0642 -59.9291 61.5584 21.6593 139.7944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0129731621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.629,.7072,0;-3.219,1.7291,.002;-3.219,-.3148,-.002;-.2814,.7046,1.2083;-.2814,.7096,-1.2079;1.1133,.7052,1.2086;-.8316,.7035,2.1604;1.1137,.7092,-1.2078;-.831,.7114,-2.1603;1.8111,.7071,.0001;1.6631,.7038,2.1609;1.6634,.7107,-2.1603;-.979,.7072,0;3.2811,.7076,.0008;3.771,1.9071,-.6936;4.8025,2.0613,-.4546;3.6654,1.7757,-1.7502;3.2016,2.7575,-.3813;3.7718,-.4934,-.6904;4.823,-.5984,-.5201;3.2616,-1.3552,-.3137;3.5881,-.4007,-1.7404; 0.000000 1.180000 0.000000 1.180000 2.043820 0.000000 2.640226 3.336718 3.336592 0.000000 2.640041 3.336477 3.336535 2.416183 0.000000 3.932546 4.612202 4.612364 1.394712 2.790080 0.000000 2.810285 3.377859 3.378160 1.099655 3.412938 2.165330 0.000000 3.932704 4.612544 4.612397 2.789946 1.395138 2.416356 3.889601 0.000000 2.810588 3.378340 3.378386 3.413128 1.099604 3.889684 4.320704 2.165471 0.000000 4.440065 5.132832 5.132810 2.416260 2.416236 1.395427 3.413316 1.394825 3.412999 0.000000 4.805367 5.435707 5.436022 2.165375 3.889760 1.099680 2.494768 3.413209 4.989364 2.165806 0.000000 4.805323 5.435977 5.435724 3.889707 2.165516 3.413506 4.989362 1.099761 2.494420 2.165528 4.321228 0.000000 1.650000 2.462093 2.462093 1.395160 1.394829 2.416205 2.165414 2.416183 2.165365 2.790065 3.413229 3.413055 0.000000 5.910065 6.579832 6.579977 3.761619 3.762012 2.481577 4.645273 2.481606 4.645440 1.470000 2.698876 2.699531 4.260065 0.000000 6.548293 7.026714 7.367103 4.635207 4.256851 3.482263 5.547786 2.959849 4.975904 2.400500 3.746860 2.832816 4.948015 1.470000 0.000000 7.567493 8.041316 8.378199 5.518359 5.314229 4.267975 6.358107 4.000348 6.038897 3.314974 4.305734 3.819373 5.955302 2.086720 1.070000 0.000000 6.619962 7.103993 7.404091 5.047510 4.124108 4.051372 6.055225 2.818314 4.638842 2.764784 4.522688 2.304462 5.076911 2.086720 1.070000 1.747303 0.000000 6.192318 6.513694 7.127856 4.344277 4.124192 3.331793 5.190981 3.039451 4.859390 2.506633 3.612110 3.117806 4.671880 2.086720 1.070000 1.747303 1.747303 0.000000 6.548890 7.368154 7.026868 4.633465 4.259584 3.479997 5.545371 2.963033 4.979831 2.400500 3.742932 2.838328 4.948522 1.470000 2.400500 2.764785 2.506634 3.314975 0.000000 7.583282 8.388221 8.063585 5.544379 5.314035 4.295286 6.391752 3.992669 6.031061 3.323603 4.343746 3.793021 5.969701 2.086720 2.722954 2.660561 2.913660 3.729670 1.070000 0.000000 6.249048 7.184022 6.570968 4.371769 4.197180 3.343304 5.207091 3.110405 4.942757 2.540764 3.594172 3.198794 4.725905 2.086720 3.323603 3.750494 3.468274 4.113695 1.070000 1.747303 0.000000 6.550425 7.342194 7.026048 4.988957 4.060753 4.005507 5.997446 2.763732 4.576240 2.722954 4.488377 2.261881 5.011419 2.086720 2.540765 3.031403 2.177812 3.459936 1.070000 1.747303 1.747303 0.000000 C7H12BN2(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 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-3.823,-.2899,.0015;-4.4088,-.3659,-1.0201;-4.4083,-.3596,1.0237;-1.6426,1.1989,-.0035;-1.3444,-1.1988,.0036;-.2586,1.3714,-.0049;-2.3062,2.0758,-.0067;.0401,-1.0264,.0031;-1.7722,-2.2117,.0068;.583,.2583,-.0013;.1695,2.3843,-.0087;.7031,-1.9038,.006;-2.1857,-.0862,.0004;2.0417,.4404,-.0027;2.6135,-.1941,-1.1991;3.6077,.1695,-1.3551;2.6392,-1.2551,-1.0623;2.01,.0412,-2.0507;2.614,-.1788,1.2014;3.6361,.1204,1.3049;2.0612,.1363,2.0616;2.5613,-1.2439,1.1141; 3.4079594 0.7698613 0.7194649 -14.53452 -14.47072 -10.38927 -10.38805 -10.38546 -10.34813 -10.34520 -10.33575 -10.33550 -6.78750 -1.07899 -1.05012 -0.92355 -0.89753 -0.82808 -0.78696 -0.76068 -0.71723 -0.65878 -0.62685 -0.60087 -0.58618 -0.56991 -0.56919 -0.55000 -0.52780 -0.52502 -0.50980 -0.49475 -0.47797 -0.47341 -0.42800 -0.41310 -0.38328 -0.34331 -0.33707 -0.16661 -0.01346 0.01437 0.11106 0.13430 0.15189 0.16552 0.17551 0.17936 0.18265 0.19476 0.20290 0.20498 0.22031 0.23434 0.25276 0.26921 0.30097 0.30498 0.30611 0.31097 0.32306 0.33589 0.37161 0.37963 0.39303 0.40114 0.42169 0.44946 0.46816 0.47285 0.48622 0.50364 0.51493 0.51880 0.52662 0.54396 0.56395 0.57615 0.59355 0.61591 0.63526 0.65355 0.67804 0.68243 0.70081 0.71408 0.72736 0.72910 0.74015 0.74534 0.74834 0.75557 0.75862 0.76008 0.77186 0.79019 0.80754 0.81401 0.83171 0.83908 0.84898 0.85773 0.88800 0.92267 0.94644 1.01321 1.02725 1.05888 1.07964 1.09955 1.11916 1.14673 1.16265 1.18086 1.22426 1.23105 1.28542 1.29352 1.32773 1.35693 1.38036 1.38874 1.41764 1.44254 1.45268 1.46696 1.52437 1.54690 1.55300 1.57325 1.58678 1.62357 1.63080 1.64526 1.74456 1.75290 1.77823 1.79560 1.80337 1.81763 1.82759 1.84867 1.85636 1.87198 1.88451 1.90459 1.92261 1.92619 1.95278 1.95499 1.96368 1.97121 1.98350 1.99762 2.00776 2.01751 2.02423 2.07097 2.09871 2.11922 2.12512 2.16998 2.18110 2.23638 2.24858 2.28246 2.31626 2.32809 2.34493 2.35192 2.36477 2.37932 2.45291 2.45436 2.47257 2.52757 2.53374 2.57940 2.60279 2.62953 2.67321 2.73454 2.75677 2.76146 2.77514 2.77948 2.80531 2.82602 2.87550 2.90629 2.92168 2.97976 2.98361 2.98434 3.01162 3.05054 3.09989 3.13734 3.17878 3.19177 3.23106 3.31778 3.64394 -14.53536 -14.47072 -10.38859 -10.38737 -10.38541 -10.34805 -10.34512 -10.33574 -10.33550 -6.78069 -1.07838 -1.04994 -0.92318 -0.89664 -0.82807 -0.78643 -0.75931 -0.71687 -0.65502 -0.62561 -0.59826 -0.58337 -0.56984 -0.56893 -0.54920 -0.52757 -0.51510 -0.50976 -0.49379 -0.47796 -0.47011 -0.41894 -0.41185 -0.38264 -0.33749 -0.33700 -0.01355 0.01498 0.08880 0.11138 0.13435 0.15209 0.16566 0.17623 0.17935 0.18271 0.19756 0.20356 0.20698 0.22030 0.23435 0.25436 0.26962 0.30389 0.30505 0.30984 0.31510 0.32959 0.33513 0.37311 0.37948 0.39756 0.40165 0.42256 0.45063 0.47774 0.48327 0.48767 0.51323 0.51885 0.52684 0.53956 0.54849 0.56464 0.57636 0.59402 0.61771 0.63771 0.65377 0.67834 0.68267 0.70145 0.71376 0.72740 0.72931 0.73997 0.74544 0.74959 0.75551 0.75882 0.75994 0.77193 0.79032 0.80924 0.81559 0.83267 0.84185 0.86064 0.86175 0.88818 0.92480 0.94649 1.01209 1.02756 1.05918 1.09983 1.11405 1.13060 1.14955 1.16463 1.19293 1.22442 1.23132 1.28566 1.29369 1.33353 1.36144 1.38105 1.38902 1.42963 1.45228 1.47140 1.47458 1.54291 1.55351 1.55472 1.57595 1.58711 1.62340 1.63052 1.64551 1.74511 1.75303 1.77922 1.79594 1.80403 1.81768 1.82799 1.84903 1.85708 1.87271 1.88454 1.90470 1.92486 1.93522 1.95299 1.95727 1.96564 1.97207 1.98354 1.99890 2.00895 2.01769 2.04665 2.07110 2.10095 2.11924 2.12541 2.17095 2.18212 2.23650 2.25148 2.28256 2.31638 2.32841 2.34486 2.35292 2.36515 2.37965 2.45306 2.45461 2.47238 2.52780 2.53376 2.58075 2.60392 2.62959 2.67438 2.73827 2.75703 2.76152 2.77730 2.77966 2.80532 2.82646 2.88411 2.90652 2.92231 2.97978 2.98414 2.98439 3.01166 3.05064 3.09990 3.13806 3.17900 3.19178 3.23129 3.31828 3.64433 2-A. 7.9909 -0.0050 -0.0050 7.9909 -91.4546 -56.2739 -62.7423 -6.0659 0.0347 0.0039 -21.2977 13.8830 7.4146 -6.0659 0.0347 0.0039 205.9070 5.1038 -0.0614 6.7180 10.5793 -0.0429 23.5068 2.1267 0.0164 0.0526 -2561.1238 -304.4759 -224.2644 -63.2122 0.2428 -24.5774 -0.2420 0.0706 0.3609 -408.4526 -376.5144 -103.1176 -0.1410 0.0547 -2.1335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.5321,.6573,.0499;-3.0167,.0156,.9496;-3.1864,1.2696,-.7582;-.2725,.0092,.8229;-.4616,1.4063,-1.0793;1.0895,.042,.7311;-.784,-.5586,1.5989;.898,1.4574,-1.1963;-1.1196,1.9213,-1.7778;1.7566,.784,-.2832;1.6481,-.5292,1.4717;1.3007,2.0388,-2.025;-1.1149,.6924,-.0652;3.1378,.8508,-.3714;3.7376,1.4426,-1.5413;4.8292,1.4446,-1.4299;3.4902,.9022,-2.4765;3.4233,2.4917,-1.6658;3.9358,-.0222,.453;4.9994,.1867,.2823;3.7404,.1489,1.5243;3.7604,-1.0962,.2446; 0.000000 1.206625 0.000000 1.206626 2.125509 0.000000 2.474530 2.747058 3.546650 0.000000 2.474552 3.546673 2.747075 2.367636 0.000000 3.736180 4.112079 4.691286 1.365540 2.746727 0.000000 2.633154 2.394955 3.830033 1.089153 3.337259 2.150368 0.000000 3.736201 4.691297 4.112113 2.746705 1.365558 2.398901 3.834907 0.000000 2.633186 3.830064 2.394987 3.337254 1.089150 3.834926 4.202939 2.150400 0.000000 4.303510 4.989400 4.989405 2.437427 2.437429 1.422797 3.435072 1.422760 3.435073 0.000000 4.572093 4.725424 5.619666 2.097587 3.834670 1.089463 2.435666 3.409945 4.921910 2.194608 0.000000 4.572146 5.619707 4.725500 3.834654 2.097618 3.409940 4.921898 1.089468 2.435730 2.194552 4.352315 0.000000 1.422331 2.259296 2.259292 1.401755 1.401771 2.432391 2.107950 2.432398 2.107964 2.881216 3.389508 3.389535 0.000000 5.688900 6.349834 6.349845 3.710143 3.710151 2.462765 4.609732 2.462744 4.609743 1.385673 2.742444 2.742384 4.266696 0.000000 6.516022 7.339005 6.970292 4.870832 4.224677 3.759994 5.857534 2.860529 4.886499 2.437399 4.163204 2.555012 5.127258 1.441689 0.000000 7.549804 8.322384 8.045600 5.758765 5.302525 4.541211 6.685459 3.938163 5.978029 3.345514 4.736582 3.627342 6.145011 2.081792 1.097260 0.000000 6.535406 7.406983 6.903961 5.083446 4.221707 4.097752 6.083723 2.943940 4.772561 2.798190 4.585922 2.507936 5.202472 2.134941 1.108067 1.783916 0.000000 6.463408 7.378617 6.782672 5.100489 4.076033 4.146358 6.137087 2.768949 4.579917 2.757801 4.703319 2.199886 5.137567 2.109361 1.102288 1.768825 1.785596 0.000000 6.516007 6.970262 7.338999 4.224662 4.870841 2.860535 4.886475 3.759972 5.857546 2.437408 2.555065 4.163151 5.127250 1.441704 2.482316 2.548563 3.104006 3.327385 0.000000 7.549783 8.045574 8.322367 5.302515 5.758746 3.938174 5.978019 4.541157 6.685437 3.345499 3.627416 4.736477 6.144993 2.081771 2.548477 2.131471 3.224968 3.404743 1.097252 0.000000 6.463516 6.782770 7.378732 4.076164 5.100588 2.769076 4.580050 4.146405 6.137178 2.757888 2.200070 4.703309 5.137679 2.109372 3.327328 3.404663 4.078722 3.970590 1.102289 1.768861 0.000000 6.535214 6.903752 7.406803 4.221507 5.083333 2.943779 4.772334 4.097633 6.083623 2.798096 2.507813 4.585813 5.202298 2.134941 3.104085 3.225260 3.386874 4.078788 1.108064 1.783906 1.785595 0.000000 C7H12BN2(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 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-3.7062,0,.0355;-4.2775,1.0628,.0459;-4.2775,-1.0627,.046;-1.5334,1.1838,.0025;-1.5334,-1.1838,.0025;-.1684,1.1995,-.031;-2.1196,2.1015,.0272;-.1684,-1.1994,-.0309;-2.1196,-2.1015,.0272;.5962,0,-.0631;.3142,2.1762,-.0307;.3143,-2.1761,-.0306;-2.2841,0,.0113;1.9804,0,-.127;2.6905,-1.2411,.0568;3.7674,-1.0658,-.0593;2.5232,-1.6934,1.0545;2.4003,-1.9853,-.7028;2.6905,1.2412,.0568;3.7674,1.0657,-.059;2.4004,1.9853,-.7029;2.523,1.6935,1.0544; 3.4732106 0.8196967 0.6695719 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= 210 210 210 210 210 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.7540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C C C H C H C H H N N C H H H C H H H 11 1 1 13 13 13 1 13 1 13 1 1 14 14 13 1 1 1 13 1 1 1 0.10441 -0.01222 -0.01222 0.06306 0.06375 0.00898 0.00024 0.00947 0.00025 0.00058 0.00007 0.00007 -0.05707 0.00009 0.00022 0.00001 -0.00000 0.00000 0.00023 0.00001 0.00000 -0.00000 149.75678 -54.60782 -54.60924 70.88968 71.66728 10.09692 1.07295 10.64510 1.10315 0.65626 0.32215 0.31936 -18.43802 0.02942 0.24411 0.02251 -0.01670 0.00395 0.25690 0.02444 0.00346 -0.01830 53.43694 -19.48543 -19.48593 25.29520 25.57267 3.60283 0.38286 3.79844 0.39363 0.23417 0.11495 0.11395 -6.57914 0.01050 0.08711 0.00803 -0.00596 0.00141 0.09167 0.00872 0.00124 -0.00653 49.95349 -18.21521 -18.21568 23.64625 23.90563 3.36797 0.35790 3.55082 0.36797 0.21890 0.10746 0.10653 -6.15026 0.00981 0.08143 0.00751 -0.00557 0.00132 0.08569 0.00815 0.00116 -0.00610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.230843 -0.023900 -0.023935 0.014411 0.019111 0.011090 0.003016 0.011475 0.006483 0.001274 0.001857 0.002681 -0.012641 0.001055 0.001030 0.000661 0.000957 0.000979 0.001024 0.000663 0.000953 0.000979 0.456785 0.009379 0.009318 -0.006106 -0.010911 -0.002251 0.006511 -0.002691 0.003047 -0.002505 -0.000088 -0.000902 0.022923 -0.000158 -0.000568 -0.000340 -0.000456 -0.000615 -0.000569 -0.000340 -0.000596 -0.000470 -0.225942 0.014521 0.014617 -0.008305 -0.008200 -0.008839 -0.009527 -0.008784 -0.009530 0.001230 -0.001768 -0.001780 -0.010282 -0.000897 -0.000462 -0.000322 -0.000501 -0.000364 -0.000456 -0.000323 -0.000357 -0.000509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.086663 -0.004051 -0.004298 0.012931 -0.006457 0.003051 0.006826 0.000768 -0.006822 0.000508 0.001882 -0.001197 -0.004433 0.000347 -0.000027 0.000068 -0.000207 0.000092 -0.000018 0.000061 0.000114 -0.000211 0.000275 0.037884 -0.037843 -0.000197 0.000197 0.000027 -0.000007 -0.000032 0.000002 -0.000005 -0.000007 0.000003 0.000038 -0.000005 -0.000401 -0.000207 -0.000285 -0.000621 0.000407 0.000198 0.000602 0.000310 -0.002128 0.004762 -0.004692 -0.000068 -0.000013 -0.000023 -0.000075 -0.000024 -0.000061 -0.000022 -0.000006 -0.000002 -0.000311 -0.000012 0.000005 -0.000013 0.000046 -0.000033 -0.000001 0.000010 0.000045 -0.000051 0.9924 0.1231 -7.0E-4 3.0E-4 0.0032 1.0 -0.1231 0.9924 -0.0031 -0.2416 -0.2259 0.4675 -41.365 -38.686 80.051 -14.76 -13.804 28.564 -13.798 -12.904 26.702 1 B 11 0.8463 0.1035 -0.5225 -0.1242 0.9923 -0.0045 0.518 0.0687 0.8526 -0.0478 0.0099 0.0379 -25.495 5.263 20.232 -9.097 1.878 7.219 -8.504 1.756 6.749 2 H 1 0.8466 0.1066 0.5214 -0.1234 0.9924 -0.0025 -0.5177 -0.0622 0.8533 -0.0478 0.0099 0.0379 -25.495 5.263 20.232 -9.097 1.878 7.219 -8.504 1.756 6.749 3 H 1 -0.4351 0.9004 -0.006 0.0038 0.0085 1.0 0.9004 0.435 -0.0071 -0.0124 -0.0083 0.0207 -1.658 -1.115 2.772 -0.592 -0.398 0.989 -0.553 -0.372 0.925 4 C 13 0.2017 0.9794 -0.0067 -0.0054 0.0079 1.0 0.9794 -0.2017 0.0068 -0.0122 -0.0082 0.0204 -1.643 -1.101 2.743 -0.586 -0.393 0.979 -0.548 -0.367 0.915 5 C 13 -0.002 0.0044 1.0 -0.2128 0.9771 -0.0047 0.9771 0.2128 0.001 -0.0088 -0.0029 0.0118 -1.186 -0.391 1.577 -0.423 -0.14 0.563 -0.396 -0.13 0.526 6 C 13 -0.0026 0.0058 1.0 0.7899 -0.6132 0.0056 0.6132 0.7899 -0.003 -0.0095 -0.0023 0.0118 -5.083 -1.218 6.301 -1.814 -0.435 2.248 -1.696 -0.406 2.102 7 H 1 0.0015 0.0038 1.0 -0.054 0.9985 -0.0037 0.9985 0.054 -0.0017 -0.0088 -0.0027 0.0115 -1.179 -0.367 1.545 -0.421 -0.131 0.551 -0.393 -0.122 0.515 8 C 13 0.0025 0.0062 1.0 0.6147 0.7887 -0.0065 0.7887 -0.6147 0.0018 -0.0095 -0.0023 0.0118 -5.085 -1.211 6.296 -1.814 -0.432 2.246 -1.696 -0.404 2.1 9 H 1 -0.1309 0.9914 0.0055 0.0735 0.0042 0.9973 0.9887 0.1309 -0.0735 -0.0026 0.0012 0.0013 -0.345 0.165 0.18 -0.123 0.059 0.064 -0.115 0.055 0.06 10 C 13 1.0E-4 0.0035 1.0 -0.52 0.8542 -0.0029 0.8542 0.52 -0.0019 -0.0018 -0.0012 0.003 -0.944 -0.658 1.602 -0.337 -0.235 0.572 -0.315 -0.22 0.534 11 H 1 -1.0E-4 0.0026 1.0 0.2902 0.9569 -0.0024 0.957 -0.2902 8.0E-4 -0.0018 -0.0013 0.003 -0.949 -0.675 1.624 -0.339 -0.241 0.58 -0.317 -0.225 0.542 12 H 1 0.9925 0.1219 -1.0E-4 -0.001 0.0092 1.0 -0.1219 0.9925 -0.0093 -0.0132 -0.0103 0.0235 -0.509 -0.397 0.905 -0.181 -0.142 0.323 -0.17 -0.132 0.302 13 N 14 -6.0E-4 0.0163 0.9999 -0.2567 0.9664 -0.0159 0.9665 0.2567 -0.0036 -9.0E-4 -2.0E-4 0.0011 -0.035 -0.01 0.044 -0.012 -0.003 0.016 -0.012 -0.003 0.015 14 N 14 0.0851 0.9576 0.2751 0.2296 -0.2875 0.9298 0.9695 -0.016 -0.2444 -6.0E-4 -6.0E-4 0.0011 -0.076 -0.075 0.152 -0.027 -0.027 0.054 -0.025 -0.025 0.051 15 C 13 0.2012 -0.0567 0.9779 -0.0529 0.9962 0.0687 0.9781 0.0656 -0.1975 -4.0E-4 -3.0E-4 7.0E-4 -0.194 -0.184 0.378 -0.069 -0.065 0.135 -0.065 -0.061 0.126 16 H 1 0.1711 -0.1012 0.98 0.1562 0.9849 0.0745 0.9728 -0.1403 -0.1843 -6.0E-4 -5.0E-4 0.001 -0.296 -0.259 0.555 -0.106 -0.092 0.198 -0.099 -0.086 0.185 17 H 1 -0.1187 0.9799 -0.1602 0.3482 0.1922 0.9175 0.9299 0.0531 -0.364 -6.0E-4 -6.0E-4 0.0012 -0.331 -0.324 0.655 -0.118 -0.115 0.234 -0.11 -0.108 0.218 18 H 1 0.1009 0.9294 -0.3549 -0.2278 0.3688 0.9012 0.9685 -0.0101 0.2489 -6.0E-4 -6.0E-4 0.0011 -0.077 -0.075 0.152 -0.027 -0.027 0.054 -0.026 -0.025 0.051 19 C 13 -0.1935 0.0849 0.9774 -0.0413 0.9947 -0.0946 0.9802 0.0587 0.1889 -4.0E-4 -3.0E-4 7.0E-4 -0.193 -0.183 0.376 -0.069 -0.065 0.134 -0.064 -0.061 0.125 20 H 1 -0.0537 0.9973 -0.05 -0.3649 0.027 0.9307 0.9295 0.0683 0.3625 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.316 0.638 -0.115 -0.113 0.228 -0.108 -0.105 0.213 21 H 1 3.14387493e+00 -1.97007989e-03 -1.94757821e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 1 1 6 6 6 1 6 1 6 1 1 7 7 6 1 1 1 6 1 1 1 0.021525414 -0.000000410 -0.000122918 0.003310955 0.018527402 0.000069807 0.003311261 -0.018525019 -0.000060800 -0.002697276 0.000254055 -0.042746583 -0.001166120 -0.000123010 0.040276484 -0.002694975 -0.000133515 0.003817996 -0.005537294 -0.000023035 -0.011359538 -0.010818732 0.000060904 -0.002827475 -0.005814893 0.000000231 0.011366344 0.026797102 -0.000395087 0.001412270 -0.001960555 0.000006862 -0.006225996 -0.005416120 0.000051137 0.004036532 0.001596977 -0.000037647 0.000411711 -0.024760811 -0.000061424 -0.004613987 -0.009589506 -0.022757054 0.020190741 0.020446328 0.003309513 0.003765336 -0.000122991 0.003201743 -0.027176749 -0.008225660 0.017349208 0.006108397 -0.009934105 0.022943401 0.020851095 0.020602680 -0.002261765 0.002757990 -0.007413307 -0.017436791 0.007148352 -0.001438373 -0.003949700 -0.027079009 0.042746583 0.013381748 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7541 0.7541 0.7714 0.7911 0.7909 0.7932 0.7933 0.7914 0.7929 0.7929 0.7930 0.7918 0.7919 0.7929 0.7929 0.7947 0.7932 0.7925 0.7932 0.7930 0.7921 0.7929 0.7930 0.7930 0.7930 0.7931 0.7931 0.7934 0.7957 0.7950 0.7935 0.7930 0.7935 0.7931 0.7932 0.7933 0.7933 0.7933 0.7933 0.7933 0.7933 0.7933 0.7933 open 1 1 1 -407.869031663735 -407.869032230156 -0.000000566421 -407.869032274176 -0.000000044020 -407.869032276088 -0.000000001912 -407.869032276546 -0.000000000458 -407.869032276697 -0.000000000152 -407.869032276773 -0.000000000075 -407.869032276845 -0.000000000072 -407.869032276879 -0.000000000034 -407.869032276880 -0.000000000001 -407.869032276884 -0.000000000004 -407.869032277 11 0.7933 4.031765252997e+02 -1.947493471396e+03 6.343692424333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7933 (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 B H H C C C H C H C H H N N C H H H C H H H 11 1 1 13 13 13 1 13 1 13 1 1 14 14 13 1 1 1 13 1 1 1 0.03937 -0.00423 -0.00423 0.06320 0.06322 -0.05033 -0.00518 -0.05034 -0.00518 0.06978 0.00210 0.00210 -0.04492 0.03860 -0.00383 -0.00003 0.00294 0.00206 -0.00383 -0.00003 0.00206 0.00294 56.46644 -18.92557 -18.92532 71.05194 71.07395 -56.58612 -23.14200 -56.59254 -23.14853 78.44118 9.36547 9.36651 -14.51453 12.47049 -4.30229 -0.12900 13.14180 9.19357 -4.30125 -0.12939 9.19606 13.13931 20.14863 -6.75311 -6.75303 25.35310 25.36095 -20.19133 -8.25764 -20.19362 -8.25997 27.98976 3.34183 3.34220 -5.17914 4.44978 -1.53516 -0.04603 4.68932 3.28050 -1.53479 -0.04617 3.28138 4.68843 18.83518 -6.31289 -6.31281 23.70038 23.70772 -18.87510 -7.71934 -18.87724 -7.72152 26.16516 3.12398 3.12433 -4.84153 4.15971 -1.43509 -0.04303 4.38363 3.06665 -1.43474 -0.04316 3.06747 4.38280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.076316 -0.003008 -0.003007 -0.190305 -0.190362 0.087873 -0.010252 0.087883 -0.010255 -0.211952 0.008149 0.008150 -0.006779 -0.152384 0.002007 0.003509 0.000222 -0.000712 0.002007 0.003509 -0.000712 0.000222 -0.082548 0.004661 0.004661 -0.184445 -0.184503 0.074451 0.013497 0.074457 0.013500 -0.219645 -0.002103 -0.002102 -0.006404 -0.157036 0.004534 -0.001100 0.001510 0.003381 0.004534 -0.001101 0.003381 0.001511 0.158864 -0.001653 -0.001653 0.374750 0.374865 -0.162324 -0.003245 -0.162339 -0.003245 0.431597 -0.006047 -0.006048 0.013183 0.309420 -0.006541 -0.002409 -0.001732 -0.002669 -0.006541 -0.002409 -0.002669 -0.001732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000001 -0.013898 0.013897 -0.005050 0.005050 -0.007276 -0.020523 0.007280 0.020530 0.000000 -0.005795 0.005796 0.000000 0.000001 -0.006098 -0.003691 -0.003335 -0.003366 0.006099 0.003691 0.003366 0.003336 0.003164 -0.000034 -0.000035 0.014794 0.014792 -0.006274 0.000117 -0.006270 0.000116 0.015937 -0.000427 -0.000427 0.001870 -0.032419 -0.000039 0.000216 0.001552 -0.000947 -0.000038 0.000217 -0.000948 0.001552 0.000010 0.000291 -0.000291 -0.004248 0.004245 0.003407 0.000624 -0.003416 -0.000625 0.000015 0.000155 -0.000156 0.000000 -0.000007 0.000241 -0.000196 -0.002317 0.001304 -0.000241 0.000196 -0.001305 0.002317 1.0E-4 1.0 -0.0 0.9999 -1.0E-4 -0.0135 0.0135 0.0 0.9999 -0.0825 -0.0764 0.1589 -14.133 -13.074 27.207 -5.043 -4.665 9.708 -4.714 -4.361 9.075 1 B 11 0.7955 0.6058 -0.0125 0.019 -0.0043 0.9998 -0.6057 0.7956 0.0149 -0.0136 -0.0017 0.0152 -7.252 -0.883 8.135 -2.588 -0.315 2.903 -2.419 -0.295 2.714 2 H 1 0.7955 -0.6059 -0.0124 0.019 0.0044 0.9998 0.6057 0.7956 -0.015 -0.0136 -0.0017 0.0152 -7.252 -0.883 8.135 -2.588 -0.315 2.903 -2.419 -0.295 2.714 3 H 1 0.8752 0.4834 -0.0192 -0.4831 0.8753 0.0195 0.0262 -0.0078 0.9996 -0.1934 -0.1818 0.3752 -25.955 -24.39 50.344 -9.261 -8.703 17.964 -8.658 -8.135 16.793 4 C 13 0.8752 -0.4835 -0.0192 0.4831 0.8753 -0.0195 0.0262 0.0078 0.9996 -0.1935 -0.1818 0.3753 -25.963 -24.397 50.36 -9.264 -8.706 17.97 -8.66 -8.138 16.798 5 C 13 0.0247 -0.0136 0.9996 0.4021 0.9156 0.0026 0.9153 -0.4019 -0.028 -0.1625 0.0713 0.0913 -21.809 9.563 12.246 -7.782 3.412 4.37 -7.275 3.19 4.085 6 C 13 0.8659 0.4997 -0.0219 0.0274 -0.0037 0.9996 -0.4994 0.8662 0.0169 -0.0221 -0.0032 0.0253 -11.79 -1.731 13.521 -4.207 -0.618 4.825 -3.933 -0.577 4.51 7 H 1 0.0246 0.0137 0.9996 -0.4022 0.9156 -0.0026 0.9152 0.4019 -0.028 -0.1625 0.0713 0.0913 -21.811 9.564 12.248 -7.783 3.413 4.37 -7.275 3.19 4.085 8 C 13 0.8659 -0.4997 -0.0219 0.0274 0.0037 0.9996 0.4994 0.8662 -0.0169 -0.0221 -0.0032 0.0253 -11.794 -1.731 13.525 -4.208 -0.618 4.826 -3.934 -0.577 4.511 9 H 1 0.0 1.0 -0.0 0.9997 -0.0 -0.0247 0.0247 0.0 0.9997 -0.2196 -0.2123 0.432 -29.474 -28.495 57.969 -10.517 -10.168 20.685 -9.832 -9.505 19.336 10 C 13 0.0348 0.0117 0.9993 0.41 0.9118 -0.025 0.9114 -0.4106 -0.0269 -0.0061 -0.0047 0.0108 -3.233 -2.515 5.748 -1.154 -0.897 2.051 -1.079 -0.839 1.917 11 H 1 0.0348 -0.0116 0.9993 -0.41 0.9117 0.0249 0.9114 0.4106 -0.0269 -0.0061 -0.0047 0.0108 -3.234 -2.515 5.748 -1.154 -0.897 2.051 -1.079 -0.839 1.917 12 H 1 0.9957 -6.0E-4 -0.0925 6.0E-4 1.0 -1.0E-4 0.0925 0.0 0.9957 -0.007 -0.0064 0.0134 -0.268 -0.247 0.515 -0.096 -0.088 0.184 -0.089 -0.082 0.172 13 N 14 -1.0E-4 1.0 0.0 0.9976 1.0E-4 0.0697 -0.0697 -0.0 0.9976 -0.157 -0.1546 0.3117 -6.057 -5.964 12.021 -2.161 -2.128 4.289 -2.02 -1.99 4.01 14 N 14 -0.0181 -0.0317 0.9993 0.7755 0.6305 0.034 -0.6311 0.7756 0.0132 -0.0065 -0.003 0.0095 -0.879 -0.396 1.275 -0.314 -0.141 0.455 -0.293 -0.132 0.425 15 C 13 0.4804 0.8724 0.0897 -0.0746 -0.0612 0.9953 0.8739 -0.4849 0.0356 -0.0032 -0.0024 0.0056 -1.682 -1.287 2.97 -0.6 -0.459 1.06 -0.561 -0.429 0.991 16 H 1 0.1949 0.561 0.8046 0.789 0.3976 -0.4683 -0.5826 0.7261 -0.3651 -0.003 -0.0024 0.0054 -1.586 -1.27 2.855 -0.566 -0.453 1.019 -0.529 -0.424 0.952 17 H 1 0.4146 0.0325 0.9094 0.77 0.52 -0.3697 -0.485 0.8535 0.1906 -0.0031 -0.0025 0.0056 -1.63 -1.35 2.98 -0.581 -0.482 1.063 -0.544 -0.45 0.994 18 H 1 -0.0181 0.0317 0.9993 0.7754 -0.6305 0.0341 0.6312 0.7755 -0.0132 -0.0065 -0.003 0.0095 -0.879 -0.396 1.275 -0.314 -0.141 0.455 -0.293 -0.132 0.425 19 C 13 -0.4804 0.8724 -0.0897 -0.0747 0.0612 0.9953 0.8739 0.4849 0.0357 -0.0032 -0.0024 0.0056 -1.682 -1.287 2.97 -0.6 -0.459 1.06 -0.561 -0.429 0.991 20 H 1 0.4149 -0.0327 0.9093 0.7699 -0.5201 -0.3699 0.485 0.8535 -0.1906 -0.0031 -0.0025 0.0056 -1.63 -1.35 2.98 -0.581 -0.482 1.063 -0.544 -0.45 0.994 21 H 1 PT11052.800S Sat Oct 5 17:36:34 2024 -14.48415 -14.46765 -10.33662 -10.33659 -10.33656 -10.33119 -10.33119 -10.30322 -10.30321 -6.83783 -1.05645 -1.04233 -0.89510 -0.86057 -0.82228 -0.78283 -0.72028 -0.69351 -0.65728 -0.60737 -0.59749 -0.56354 -0.55302 -0.53271 -0.52001 -0.51264 -0.50606 -0.49579 -0.48091 -0.47116 -0.45511 -0.43532 -0.41670 -0.39744 -0.35703 -0.31609 -0.18397 0.05680 0.07170 0.12893 0.15556 0.16073 0.16778 0.19276 0.20022 0.21182 0.21499 0.21876 0.22524 0.22890 0.23222 0.25527 0.25699 0.27009 0.30637 0.31006 0.34190 0.35753 0.36805 0.38594 0.40725 0.42805 0.44713 0.45806 0.47839 0.48068 0.49031 0.51083 0.52868 0.55274 0.55969 0.56782 0.57144 0.60532 0.60654 0.62413 0.66048 0.68890 0.69720 0.71034 0.71344 0.71818 0.71951 0.72891 0.73906 0.74151 0.75006 0.76422 0.77139 0.77672 0.78503 0.78568 0.80072 0.81043 0.81936 0.85234 0.86063 0.86725 0.90461 0.96133 0.98708 0.99507 1.00813 1.03452 1.06464 1.12026 1.12648 1.13962 1.15010 1.16809 1.22215 1.27851 1.28413 1.30057 1.32860 1.34301 1.36599 1.39887 1.41434 1.42365 1.44396 1.48312 1.50165 1.53077 1.57110 1.60051 1.60074 1.60872 1.61803 1.64441 1.71805 1.76097 1.79429 1.80392 1.80656 1.82115 1.83759 1.83861 1.85491 1.87148 1.87819 1.88616 1.90222 1.91129 1.92152 1.97364 1.97658 1.98641 1.98820 2.00323 2.02505 2.05348 2.06007 2.07200 2.07679 2.09774 2.11607 2.18662 2.21157 2.22169 2.25202 2.28214 2.30672 2.32356 2.33505 2.34441 2.38521 2.41202 2.44652 2.47164 2.48102 2.48639 2.52148 2.52865 2.64379 2.65726 2.67053 2.69475 2.72107 2.74940 2.77587 2.77669 2.78523 2.80691 2.82519 2.83656 2.92166 2.94814 2.97989 3.00565 3.02167 3.02471 3.02936 3.05792 3.13013 3.22915 3.28962 3.34831 3.50813 3.70109 -14.48480 -14.46534 -10.33674 -10.33668 -10.33180 -10.32701 -10.32701 -10.30541 -10.30540 -6.83575 -1.05146 -1.03762 -0.89091 -0.85583 -0.82048 -0.77816 -0.71874 -0.68486 -0.65343 -0.60294 -0.59486 -0.55674 -0.55052 -0.53069 -0.51845 -0.50873 -0.49509 -0.49291 -0.47801 -0.47030 -0.45282 -0.43367 -0.39902 -0.39534 -0.34128 -0.29716 0.02365 0.06968 0.10125 0.12875 0.15659 0.16049 0.16944 0.19398 0.20553 0.21555 0.21791 0.22671 0.22900 0.23002 0.23595 0.25735 0.25737 0.27441 0.30696 0.31257 0.34639 0.35860 0.37138 0.38790 0.40868 0.44757 0.45181 0.46125 0.47977 0.48693 0.49186 0.51139 0.53142 0.55247 0.56215 0.57250 0.57531 0.60718 0.61371 0.63301 0.67300 0.68913 0.69818 0.71265 0.71638 0.71912 0.72275 0.73139 0.74068 0.74428 0.75048 0.77166 0.77181 0.77723 0.78486 0.78677 0.80135 0.81146 0.82303 0.85367 0.86268 0.87091 0.90678 0.96701 0.98966 0.99647 1.01159 1.05191 1.06788 1.12219 1.12750 1.14138 1.16478 1.17331 1.22283 1.28078 1.28434 1.30416 1.33129 1.35071 1.37365 1.39956 1.41797 1.42718 1.44914 1.48822 1.50967 1.53093 1.57450 1.60149 1.60267 1.60931 1.61869 1.65350 1.72259 1.76323 1.79722 1.80468 1.80806 1.82452 1.83965 1.84418 1.85756 1.87664 1.88445 1.88719 1.90332 1.91284 1.92535 1.97945 1.98370 1.98841 1.99274 2.01135 2.02528 2.05652 2.06099 2.07361 2.08590 2.09922 2.12565 2.18943 2.21361 2.22538 2.25296 2.28438 2.30709 2.32616 2.33617 2.35191 2.38764 2.41676 2.45214 2.47749 2.48272 2.48778 2.52174 2.53083 2.64720 2.65925 2.67764 2.69732 2.72218 2.75640 2.77775 2.78018 2.78639 2.81116 2.83160 2.83712 2.92581 2.94965 2.98017 3.00857 3.02441 3.02640 3.03215 3.05924 3.13240 3.23091 3.29281 3.35080 3.51070 3.70337 2-A. 1.63927768e+00 4.72742628e-05 6.45732030e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1666 0.0001 0.1641 4.1699 -65.5520 -55.6373 -64.9909 -0.0001 0.3890 0.0001 -3.4919 6.4228 -2.9309 -0.0001 0.3890 0.0001 102.2043 0.0004 0.3109 10.5366 -0.0002 -0.2868 8.9806 0.0003 -0.9202 0.0001 -2071.5915 -462.6005 -84.6668 -0.0009 0.8452 0.0000 0.0001 1.4101 0.0001 -386.7821 -339.8464 -100.9599 0.0018 -1.9577 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -407.8690323 0.793294 0. 0.751265 2.43E-9 4.847E-6 -2.5741752,0.2370518,2.3371234,-0.5647499,0.3154604,-3.2769258 C01 [X(C7H12B1N2)] 1.6295006 -0.034182 -0.1869768 0.000004907 0.000000560 -0.000001612 -0.000001584 -0.000000720 0.000000057 -0.000001888 0.000000729 0.000000600 0.000003223 -0.000005355 0.000013383 0.000006513 -0.000000281 -0.000001754 0.000005328 0.000006640 -0.000012869 0.000000673 0.000000787 0.000000385 -0.000005657 0.000004341 -0.000004638 0.000000991 0.000001387 -0.000001021 -0.000003135 -0.000008272 0.000013743 0.000000968 -0.000001248 0.000001608 -0.000005049 0.000000449 -0.000000234 -0.000015654 0.000003485 -0.000005492 0.000004976 -0.000012212 -0.000001380 0.000005143 0.000004667 -0.000002843 -0.000001665 -0.000000881 -0.000000438 -0.000000817 0.000000296 0.000002056 0.000001332 -0.000000154 0.000000772 -0.000005155 0.000004583 -0.000003798 0.000003538 -0.000000973 0.000004114 0.000003527 0.000000736 0.000000197 -0.000000512 0.000001435 -0.000000836 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.5321,.6573,.0499;-3.0167,.0156,.9496;-3.1864,1.2696,-.7582;-.2725,.0092,.8229;-.4616,1.4063,-1.0793;1.0895,.042,.7311;-.784,-.5586,1.5989;.898,1.4574,-1.1963;-1.1196,1.9213,-1.7778;1.7566,.784,-.2832;1.6481,-.5292,1.4717;1.3007,2.0388,-2.025;-1.1149,.6924,-.0652;3.1378,.8508,-.3714;3.7376,1.4426,-1.5413;4.8292,1.4446,-1.4299;3.4902,.9022,-2.4765;3.4233,2.4917,-1.6658;3.9358,-.0222,.453;4.9994,.1867,.2823;3.7404,.1489,1.5243;3.7604,-1.0962,.2446; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 60 C1[X(C7H12BN2)] 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 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.5321,.6573,.0499;-3.0167,.0156,.9496;-3.1864,1.2696,-.7582;-.2725,.0092,.8229;-.4616,1.4063,-1.0793;1.0895,.042,.7311;-.784,-.5586,1.5989;.898,1.4574,-1.1963;-1.1196,1.9213,-1.7778;1.7566,.784,-.2832;1.6481,-.5292,1.4717;1.3007,2.0388,-2.025;-1.1149,.6924,-.0652;3.1378,.8508,-.3714;3.7376,1.4426,-1.5413;4.8292,1.4446,-1.4299;3.4902,.9022,-2.4765;3.4233,2.4917,-1.6658;3.9358,-.0222,.453;4.9994,.1867,.2823;3.7404,.1489,1.5243;3.7604,-1.0962,.2446; 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 11 1 1 12 12 12 1 12 1 12 1 1 14 14 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 1 0 1 0 1 1 2 2 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "BH2_NMe3_py.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 1 1 1 4 4 4 5 5 5 6 6 8 8 10 14 14 15 15 15 19 19 19 2 3 13 6 7 13 8 9 13 10 11 10 12 14 15 19 16 17 18 20 21 22 1.2066 1.2066 1.4223 1.3655 1.0892 1.4018 1.3656 1.0892 1.4018 1.4228 1.0895 1.4228 1.0895 1.3857 1.4417 1.4417 1.0973 1.1081 1.1023 1.0973 1.1023 1.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 1 1 4 10 10 15 14 14 14 16 16 17 14 14 14 20 20 21 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 3 13 13 7 13 13 9 13 13 10 11 11 10 12 12 8 14 14 4 5 5 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 123.4698 118.2653 118.2649 121.9285 123.0333 115.0381 121.9302 123.0313 115.0382 121.8758 116.9445 121.1796 121.8774 116.9455 121.177 114.9238 122.5373 122.5383 122.3785 122.3792 115.2413 119.0876 119.0873 118.8358 109.4099 113.0647 111.3265 107.9786 107.0614 107.7691 109.4077 111.3263 113.0638 107.065 107.9786 107.7692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 7 7 13 13 6 6 7 7 9 9 13 13 8 8 9 9 4 4 11 11 5 5 12 12 6 6 8 8 10 10 10 19 19 19 10 10 10 15 15 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 4 5 4 5 10 11 10 11 1 5 1 5 10 12 10 12 1 4 1 4 8 14 8 14 6 14 6 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 0.1532 179.7741 -179.7688 -0.148 179.9906 0.0703 0.1667 -179.7536 -179.4829 0.8711 0.682 -178.964 -179.9927 -0.0704 -0.171 179.7513 179.4851 -0.8689 -0.6819 178.9641 -1.1791 178.5401 178.7379 -1.543 1.1812 -178.538 -178.7379 1.543 170.2662 10.0396 -10.036 -170.2625 178.0492 -61.5711 59.917 -21.6743 98.7054 -139.8065 -178.0642 -59.9291 61.5584 21.6593 139.7944 -98.7182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00199 0.00550 0.00676 0.00917 0.01378 0.01652 0.01705 0.01830 0.01913 0.02032 0.02255 0.02533 0.02674 0.04458 0.06126 0.06157 0.06240 0.06339 0.08650 0.11373 0.11864 0.12116 0.12672 0.12682 0.12732 0.13366 0.16062 0.17111 0.17422 0.18076 0.18116 0.18623 0.19811 0.19962 0.21207 0.24158 0.24229 0.24332 0.29343 0.31998 0.32107 0.32529 0.33573 0.33615 0.35050 0.35451 0.36336 0.37053 0.37125 0.37440 0.37896 0.37987 0.39437 0.41851 0.44246 0.44282 0.49797 0.51439 0.56216 Angle between quadratic step and forces= 80.75 degrees. 1 2 0.00038479 0.00000022 0.00000015 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.28019 2.28019 2.68782 2.58050 2.05820 2.64893 2.58053 2.05820 2.64896 2.68870 2.05879 2.68863 2.05880 2.61854 2.72440 2.72443 2.07352 2.09394 2.08302 2.07351 2.08302 2.09394 2.15495 2.06412 2.06411 2.12805 2.14734 2.00779 2.12808 2.14730 2.00780 2.12713 2.04107 2.11498 2.12716 2.04108 2.11494 2.00580 2.13868 2.13870 2.13591 2.13592 2.01134 2.07847 2.07846 2.07408 1.90956 1.97335 1.94301 1.88458 1.86857 1.88093 1.90952 1.94301 1.97333 1.86864 1.88458 1.88093 0.00267 3.13765 -3.13756 -0.00258 3.14143 0.00123 0.00291 -3.13729 -3.13257 0.01520 0.01190 -3.12351 -3.14147 -0.00123 -0.00298 3.13725 3.13261 -0.01517 -0.01190 3.12351 -0.02058 3.11611 3.11956 -0.02693 0.02062 -3.11608 -3.11956 0.02693 2.97170 0.17522 -0.17516 -2.97164 3.10754 -1.07462 1.04575 -0.37829 1.72273 -2.44008 -3.10781 -1.04596 1.07440 0.37803 2.43987 -1.72296 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00008 0.00009 0.00023 0.00001 -0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00005 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 -0.00000 0.00006 0.00002 -0.00012 -0.00014 -0.00010 -0.00012 0.00000 0.00000 0.00002 0.00002 0.00009 0.00010 0.00010 0.00011 0.00006 0.00007 0.00010 0.00011 -0.00010 -0.00011 -0.00010 -0.00011 0.00064 -0.00072 0.00065 -0.00070 0.00026 0.00020 0.00018 0.00158 0.00152 0.00150 0.00000 0.00003 0.00003 -0.00132 -0.00129 -0.00129 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00008 0.00009 0.00023 0.00001 -0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00005 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 -0.00000 0.00006 0.00002 -0.00012 -0.00014 -0.00010 -0.00012 0.00000 0.00000 0.00002 0.00002 0.00009 0.00010 0.00010 0.00011 0.00006 0.00007 0.00010 0.00011 -0.00010 -0.00011 -0.00010 -0.00011 0.00064 -0.00072 0.00065 -0.00070 0.00026 0.00020 0.00018 0.00158 0.00152 0.00150 0.00000 0.00003 0.00003 -0.00132 -0.00129 -0.00129 2.28020 2.28020 2.68781 2.58052 2.05820 2.64897 2.58052 2.05820 2.64897 2.68866 2.05880 2.68866 2.05880 2.61850 2.72439 2.72439 2.07351 2.09392 2.08305 2.07351 2.08305 2.09392 2.15493 2.06413 2.06413 2.12806 2.14732 2.00780 2.12806 2.14732 2.00780 2.12715 2.04106 2.11497 2.12715 2.04106 2.11497 2.00580 2.13869 2.13869 2.13592 2.13592 2.01132 2.07856 2.07856 2.07431 1.90957 1.97330 1.94306 1.88456 1.86861 1.88091 1.90957 1.94306 1.97330 1.86861 1.88456 1.88091 0.00262 3.13761 -3.13761 -0.00262 3.14146 0.00123 0.00297 -3.13727 -3.13269 0.01507 0.01180 -3.12363 -3.14146 -0.00123 -0.00297 3.13727 3.13269 -0.01507 -0.01180 3.12363 -0.02052 3.11618 3.11966 -0.02682 0.02052 -3.11618 -3.11966 0.02682 2.97234 0.17451 -0.17451 -2.97234 3.10781 -1.07442 1.04593 -0.37670 1.72426 -2.43858 -3.10780 -1.04592 1.07442 0.37671 2.43859 -1.72425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001624 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.037137e-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 1 1 1 4 4 4 5 5 5 6 6 8 8 10 14 14 15 15 15 19 19 19 2 3 13 6 7 13 8 9 13 10 11 10 12 14 15 19 16 17 18 20 21 22 1.2066 1.2066 1.4223 1.3655 1.0892 1.4018 1.3656 1.0892 1.4018 1.4228 1.0895 1.4228 1.0895 1.3857 1.4417 1.4417 1.0973 1.1081 1.1023 1.0973 1.1023 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 1 1 4 10 10 15 14 14 14 16 16 17 14 14 14 20 20 21 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 3 13 13 7 13 13 9 13 13 10 11 11 10 12 12 8 14 14 4 5 5 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 123.4698 118.2653 118.2649 121.9285 123.0333 115.0381 121.9302 123.0313 115.0382 121.8758 116.9445 121.1796 121.8774 116.9455 121.177 114.9238 122.5373 122.5383 122.3785 122.3792 115.2413 119.0876 119.0873 118.8358 109.4099 113.0647 111.3265 107.9786 107.0614 107.7691 109.4077 111.3263 113.0638 107.065 107.9786 107.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 13 13 6 6 7 7 9 9 13 13 8 8 9 9 4 4 11 11 5 5 12 12 6 6 8 8 10 10 10 19 19 19 10 10 10 15 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 4 5 4 5 10 11 10 11 1 5 1 5 10 12 10 12 1 4 1 4 8 14 8 14 6 14 6 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 0.1532 179.7741 -179.7688 -0.148 179.9906 0.0703 0.1667 -179.7536 -179.4829 0.8711 0.682 -178.964 -179.9927 -0.0704 -0.171 179.7513 179.4851 -0.8689 -0.6819 178.9641 -1.1791 178.5401 178.7379 -1.543 1.1812 -178.538 -178.7379 1.543 170.2662 10.0396 -10.036 -170.2625 178.0492 -61.5711 59.917 -21.6743 98.7054 -139.8065 -178.0642 -59.9291 61.5584 21.6593 139.7944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 210 A 200 A 200 334 210 37 36 502.0915421140 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 -0.0128707280 0.000000 1.206625 0.000000 1.206626 2.125509 0.000000 2.474530 2.747058 3.546650 0.000000 2.474552 3.546673 2.747075 2.367636 0.000000 3.736180 4.112079 4.691286 1.365540 2.746727 0.000000 2.633154 2.394955 3.830033 1.089153 3.337259 2.150368 0.000000 3.736201 4.691297 4.112113 2.746705 1.365558 2.398901 3.834907 0.000000 2.633186 3.830064 2.394987 3.337254 1.089150 3.834926 4.202939 2.150400 0.000000 4.303510 4.989400 4.989405 2.437427 2.437429 1.422797 3.435072 1.422760 3.435073 0.000000 4.572093 4.725424 5.619666 2.097587 3.834670 1.089463 2.435666 3.409945 4.921910 2.194608 0.000000 4.572146 5.619707 4.725500 3.834654 2.097618 3.409940 4.921898 1.089468 2.435730 2.194552 4.352315 0.000000 1.422331 2.259296 2.259292 1.401755 1.401771 2.432391 2.107950 2.432398 2.107964 2.881216 3.389508 3.389535 0.000000 5.688900 6.349834 6.349845 3.710143 3.710151 2.462765 4.609732 2.462744 4.609743 1.385673 2.742444 2.742384 4.266696 0.000000 6.516022 7.339005 6.970292 4.870832 4.224677 3.759994 5.857534 2.860529 4.886499 2.437399 4.163204 2.555012 5.127258 1.441689 0.000000 7.549804 8.322384 8.045600 5.758765 5.302525 4.541211 6.685459 3.938163 5.978029 3.345514 4.736582 3.627342 6.145011 2.081792 1.097260 0.000000 6.535406 7.406983 6.903961 5.083446 4.221707 4.097752 6.083723 2.943940 4.772561 2.798190 4.585922 2.507936 5.202472 2.134941 1.108067 1.783916 0.000000 6.463408 7.378617 6.782672 5.100489 4.076033 4.146358 6.137087 2.768949 4.579917 2.757801 4.703319 2.199886 5.137567 2.109361 1.102288 1.768825 1.785596 0.000000 6.516007 6.970262 7.338999 4.224662 4.870841 2.860535 4.886475 3.759972 5.857546 2.437408 2.555065 4.163151 5.127250 1.441704 2.482316 2.548563 3.104006 3.327385 0.000000 7.549783 8.045574 8.322367 5.302515 5.758746 3.938174 5.978019 4.541157 6.685437 3.345499 3.627416 4.736477 6.144993 2.081771 2.548477 2.131471 3.224968 3.404743 1.097252 0.000000 6.463516 6.782770 7.378732 4.076164 5.100588 2.769076 4.580050 4.146405 6.137178 2.757888 2.200070 4.703309 5.137679 2.109372 3.327328 3.404663 4.078722 3.970590 1.102289 1.768861 0.000000 6.535214 6.903752 7.406803 4.221507 5.083333 2.943779 4.772334 4.097633 6.083623 2.798096 2.507813 4.585813 5.202298 2.134941 3.104085 3.225260 3.386874 4.078788 1.108064 1.783906 1.785595 0.000000 C7H12BN2(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 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-3.7062,0,.0355;-4.2775,1.0628,.0459;-4.2775,-1.0627,.046;-1.5334,1.1838,.0025;-1.5334,-1.1838,.0025;-.1684,1.1995,-.031;-2.1196,2.1015,.0272;-.1684,-1.1994,-.0309;-2.1196,-2.1015,.0272;.5962,0,-.0631;.3142,2.1762,-.0307;.3143,-2.1761,-.0306;-2.2841,0,.0113;1.9804,0,-.127;2.6905,-1.2411,.0568;3.7674,-1.0658,-.0593;2.5232,-1.6934,1.0545;2.4003,-1.9853,-.7028;2.6905,1.2412,.0568;3.7674,1.0657,-.059;2.4004,1.9853,-.7029;2.523,1.6935,1.0544; 3.4732106 0.8196967 0.6695719 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -407.869032276878 -407.869032277 1 0.7933 4.031765253760e+02 -1.947493471070e+03 6.343692420306e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7933 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. 6641 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575299. 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= 20100 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= 1.73D-14 1.45D-09 XBig12= 2.08D+02 9.17D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.73D-14 1.45D-09 XBig12= 2.20D+01 1.10D+00. 66 vectors produced by pass 2 Test12= 1.73D-14 1.45D-09 XBig12= 1.02D+00 1.97D-01. 66 vectors produced by pass 3 Test12= 1.73D-14 1.45D-09 XBig12= 1.79D-02 2.33D-02. 66 vectors produced by pass 4 Test12= 1.73D-14 1.45D-09 XBig12= 2.68D-04 2.21D-03. 66 vectors produced by pass 5 Test12= 1.73D-14 1.45D-09 XBig12= 2.81D-06 1.59D-04. 66 vectors produced by pass 6 Test12= 1.73D-14 1.45D-09 XBig12= 2.61D-08 1.36D-05. 36 vectors produced by pass 7 Test12= 1.73D-14 1.45D-09 XBig12= 2.14D-10 1.39D-06. 5 vectors produced by pass 8 Test12= 1.73D-14 1.45D-09 XBig12= 1.55D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 1.73D-14 1.45D-09 XBig12= 9.92D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 506 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.516 -0.001 104.553 -0.073 -0.000 59.117 174.286 0.001 111.476 -1.515 -0.000 70.737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C C C H C H C H H N N C H H H C H H H 11 1 1 13 13 13 1 13 1 13 1 1 14 14 13 1 1 1 13 1 1 1 0.03937 -0.00423 -0.00423 0.06320 0.06322 -0.05033 -0.00518 -0.05034 -0.00518 0.06978 0.00210 0.00210 -0.04492 0.03860 -0.00383 -0.00003 0.00294 0.00206 -0.00383 -0.00003 0.00206 0.00294 56.46646 -18.92558 -18.92533 71.05195 71.07394 -56.58614 -23.14200 -56.59251 -23.14852 78.44117 9.36548 9.36649 -14.51454 12.47047 -4.30228 -0.12900 13.14180 9.19357 -4.30124 -0.12940 9.19605 13.13930 20.14864 -6.75312 -6.75303 25.35310 25.36095 -20.19134 -8.25764 -20.19361 -8.25997 27.98976 3.34184 3.34220 -5.17915 4.44978 -1.53516 -0.04603 4.68932 3.28049 -1.53479 -0.04617 3.28138 4.68843 18.83519 -6.31289 -6.31281 23.70038 23.70771 -18.87510 -7.71934 -18.87723 -7.72151 26.16516 3.12399 3.12433 -4.84153 4.15970 -1.43509 -0.04303 4.38363 3.06664 -1.43474 -0.04316 3.06747 4.38280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.076316 -0.003008 -0.003007 -0.190305 -0.190362 0.087873 -0.010252 0.087883 -0.010255 -0.211952 0.008149 0.008150 -0.006779 -0.152384 0.002007 0.003509 0.000222 -0.000712 0.002007 0.003509 -0.000712 0.000222 -0.082548 0.004661 0.004661 -0.184445 -0.184503 0.074451 0.013497 0.074456 0.013500 -0.219645 -0.002103 -0.002102 -0.006404 -0.157036 0.004534 -0.001100 0.001510 0.003381 0.004534 -0.001101 0.003381 0.001511 0.158864 -0.001653 -0.001653 0.374750 0.374864 -0.162324 -0.003245 -0.162339 -0.003245 0.431597 -0.006047 -0.006048 0.013183 0.309420 -0.006541 -0.002409 -0.001732 -0.002669 -0.006541 -0.002409 -0.002669 -0.001732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000001 -0.013898 0.013897 -0.005050 0.005050 -0.007276 -0.020523 0.007280 0.020530 0.000000 -0.005795 0.005796 0.000000 0.000001 -0.006098 -0.003691 -0.003335 -0.003366 0.006099 0.003691 0.003366 0.003336 0.003164 -0.000034 -0.000035 0.014794 0.014792 -0.006274 0.000117 -0.006270 0.000116 0.015937 -0.000427 -0.000427 0.001870 -0.032419 -0.000039 0.000216 0.001552 -0.000947 -0.000038 0.000217 -0.000948 0.001552 0.000010 0.000291 -0.000291 -0.004248 0.004245 0.003407 0.000624 -0.003416 -0.000625 0.000015 0.000155 -0.000156 0.000000 -0.000007 0.000241 -0.000196 -0.002317 0.001304 -0.000241 0.000196 -0.001305 0.002317 1.0E-4 1.0 -0.0 0.9999 -1.0E-4 -0.0135 0.0135 0.0 0.9999 -0.0825 -0.0764 0.1589 -14.133 -13.074 27.207 -5.043 -4.665 9.708 -4.714 -4.361 9.075 1 B 11 0.7955 0.6058 -0.0125 0.019 -0.0043 0.9998 -0.6057 0.7956 0.0149 -0.0136 -0.0017 0.0152 -7.252 -0.883 8.135 -2.588 -0.315 2.903 -2.419 -0.295 2.714 2 H 1 0.7955 -0.6059 -0.0124 0.019 0.0044 0.9998 0.6057 0.7956 -0.015 -0.0136 -0.0017 0.0152 -7.252 -0.883 8.135 -2.588 -0.315 2.903 -2.419 -0.295 2.714 3 H 1 0.8752 0.4834 -0.0192 -0.4831 0.8753 0.0195 0.0262 -0.0078 0.9996 -0.1934 -0.1818 0.3752 -25.955 -24.39 50.344 -9.261 -8.703 17.964 -8.658 -8.135 16.793 4 C 13 0.8752 -0.4835 -0.0192 0.4831 0.8753 -0.0195 0.0262 0.0078 0.9996 -0.1935 -0.1818 0.3753 -25.963 -24.397 50.36 -9.264 -8.706 17.97 -8.66 -8.138 16.798 5 C 13 0.0247 -0.0136 0.9996 0.4021 0.9156 0.0026 0.9153 -0.4019 -0.028 -0.1625 0.0713 0.0913 -21.809 9.563 12.246 -7.782 3.412 4.37 -7.275 3.19 4.085 6 C 13 0.8659 0.4997 -0.0219 0.0274 -0.0037 0.9996 -0.4994 0.8662 0.0169 -0.0221 -0.0032 0.0253 -11.79 -1.731 13.521 -4.207 -0.618 4.825 -3.933 -0.577 4.51 7 H 1 0.0246 0.0137 0.9996 -0.4022 0.9156 -0.0026 0.9152 0.4019 -0.028 -0.1625 0.0713 0.0913 -21.811 9.564 12.248 -7.783 3.413 4.37 -7.275 3.19 4.085 8 C 13 0.8659 -0.4997 -0.0219 0.0274 0.0037 0.9996 0.4994 0.8662 -0.0169 -0.0221 -0.0032 0.0253 -11.794 -1.731 13.525 -4.208 -0.618 4.826 -3.934 -0.577 4.511 9 H 1 0.0 1.0 -0.0 0.9997 -0.0 -0.0247 0.0247 0.0 0.9997 -0.2196 -0.2123 0.432 -29.474 -28.495 57.969 -10.517 -10.168 20.685 -9.832 -9.505 19.336 10 C 13 0.0348 0.0117 0.9993 0.41 0.9118 -0.025 0.9114 -0.4106 -0.0269 -0.0061 -0.0047 0.0108 -3.233 -2.515 5.748 -1.154 -0.897 2.051 -1.079 -0.839 1.917 11 H 1 0.0348 -0.0116 0.9993 -0.41 0.9117 0.0249 0.9114 0.4106 -0.0269 -0.0061 -0.0047 0.0108 -3.234 -2.515 5.748 -1.154 -0.897 2.051 -1.079 -0.839 1.917 12 H 1 0.9957 -6.0E-4 -0.0925 6.0E-4 1.0 -1.0E-4 0.0925 0.0 0.9957 -0.007 -0.0064 0.0134 -0.268 -0.247 0.515 -0.096 -0.088 0.184 -0.089 -0.082 0.172 13 N 14 -1.0E-4 1.0 0.0 0.9976 1.0E-4 0.0697 -0.0697 -0.0 0.9976 -0.157 -0.1546 0.3117 -6.057 -5.964 12.021 -2.161 -2.128 4.289 -2.02 -1.99 4.01 14 N 14 -0.0181 -0.0317 0.9993 0.7755 0.6305 0.034 -0.6311 0.7756 0.0132 -0.0065 -0.003 0.0095 -0.879 -0.396 1.275 -0.314 -0.141 0.455 -0.293 -0.132 0.425 15 C 13 0.4804 0.8724 0.0897 -0.0746 -0.0612 0.9953 0.8739 -0.4849 0.0356 -0.0032 -0.0024 0.0056 -1.682 -1.287 2.97 -0.6 -0.459 1.06 -0.561 -0.429 0.991 16 H 1 0.1949 0.561 0.8046 0.789 0.3976 -0.4683 -0.5826 0.7261 -0.3651 -0.003 -0.0024 0.0054 -1.586 -1.27 2.855 -0.566 -0.453 1.019 -0.529 -0.424 0.952 17 H 1 0.4146 0.0325 0.9094 0.77 0.52 -0.3697 -0.485 0.8535 0.1906 -0.0031 -0.0025 0.0056 -1.63 -1.35 2.98 -0.581 -0.482 1.063 -0.544 -0.45 0.994 18 H 1 -0.0181 0.0317 0.9993 0.7754 -0.6305 0.0341 0.6312 0.7755 -0.0132 -0.0065 -0.003 0.0095 -0.879 -0.396 1.275 -0.314 -0.141 0.455 -0.293 -0.132 0.425 19 C 13 -0.4804 0.8724 -0.0897 -0.0747 0.0612 0.9953 0.8739 0.4849 0.0357 -0.0032 -0.0024 0.0056 -1.682 -1.287 2.97 -0.6 -0.459 1.06 -0.561 -0.429 0.991 20 H 1 0.4149 -0.0327 0.9093 0.7699 -0.5201 -0.3699 0.485 0.8535 -0.1906 -0.0031 -0.0025 0.0056 -1.63 -1.35 2.98 -0.581 -0.482 1.063 -0.544 -0.45 0.994 21 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1374.600S Sat Oct 5 17:38:33 2024 -14.48415 -14.46765 -10.33662 -10.33659 -10.33656 -10.33119 -10.33119 -10.30322 -10.30321 -6.83783 -1.05645 -1.04233 -0.89510 -0.86057 -0.82228 -0.78283 -0.72028 -0.69351 -0.65728 -0.60737 -0.59749 -0.56354 -0.55302 -0.53271 -0.52001 -0.51264 -0.50606 -0.49579 -0.48091 -0.47116 -0.45511 -0.43532 -0.41670 -0.39744 -0.35703 -0.31609 -0.18397 0.05680 0.07170 0.12893 0.15556 0.16073 0.16778 0.19276 0.20022 0.21182 0.21499 0.21876 0.22524 0.22890 0.23222 0.25527 0.25699 0.27009 0.30637 0.31006 0.34190 0.35753 0.36805 0.38594 0.40725 0.42805 0.44713 0.45806 0.47839 0.48068 0.49031 0.51083 0.52868 0.55274 0.55969 0.56782 0.57144 0.60532 0.60654 0.62413 0.66048 0.68890 0.69720 0.71034 0.71344 0.71818 0.71951 0.72891 0.73906 0.74151 0.75006 0.76422 0.77139 0.77672 0.78503 0.78568 0.80072 0.81043 0.81936 0.85234 0.86063 0.86725 0.90461 0.96133 0.98708 0.99507 1.00813 1.03452 1.06464 1.12026 1.12648 1.13962 1.15010 1.16809 1.22215 1.27851 1.28413 1.30057 1.32860 1.34301 1.36599 1.39887 1.41434 1.42365 1.44396 1.48312 1.50165 1.53077 1.57110 1.60051 1.60074 1.60872 1.61803 1.64441 1.71805 1.76097 1.79429 1.80392 1.80656 1.82115 1.83759 1.83861 1.85491 1.87148 1.87819 1.88616 1.90222 1.91129 1.92152 1.97364 1.97658 1.98641 1.98820 2.00323 2.02505 2.05348 2.06007 2.07200 2.07679 2.09774 2.11607 2.18662 2.21157 2.22169 2.25202 2.28214 2.30672 2.32356 2.33505 2.34441 2.38521 2.41202 2.44652 2.47164 2.48102 2.48639 2.52148 2.52865 2.64379 2.65726 2.67053 2.69475 2.72107 2.74940 2.77587 2.77669 2.78523 2.80691 2.82519 2.83656 2.92166 2.94814 2.97989 3.00565 3.02167 3.02471 3.02936 3.05792 3.13013 3.22915 3.28962 3.34831 3.50813 3.70109 -14.48480 -14.46534 -10.33674 -10.33668 -10.33180 -10.32701 -10.32701 -10.30541 -10.30540 -6.83575 -1.05146 -1.03762 -0.89091 -0.85583 -0.82048 -0.77816 -0.71874 -0.68486 -0.65343 -0.60294 -0.59486 -0.55674 -0.55052 -0.53069 -0.51845 -0.50873 -0.49509 -0.49291 -0.47801 -0.47030 -0.45282 -0.43367 -0.39902 -0.39534 -0.34128 -0.29716 0.02365 0.06968 0.10125 0.12875 0.15659 0.16049 0.16944 0.19398 0.20553 0.21555 0.21791 0.22671 0.22900 0.23002 0.23595 0.25735 0.25737 0.27441 0.30696 0.31257 0.34639 0.35860 0.37138 0.38790 0.40868 0.44757 0.45181 0.46125 0.47977 0.48693 0.49186 0.51139 0.53142 0.55247 0.56215 0.57250 0.57531 0.60718 0.61371 0.63301 0.67300 0.68913 0.69818 0.71265 0.71638 0.71912 0.72275 0.73139 0.74068 0.74428 0.75048 0.77166 0.77181 0.77723 0.78486 0.78677 0.80135 0.81146 0.82303 0.85367 0.86268 0.87091 0.90678 0.96701 0.98966 0.99647 1.01159 1.05191 1.06788 1.12219 1.12750 1.14138 1.16478 1.17331 1.22283 1.28078 1.28434 1.30416 1.33129 1.35071 1.37365 1.39956 1.41797 1.42718 1.44914 1.48822 1.50967 1.53093 1.57450 1.60149 1.60267 1.60931 1.61869 1.65350 1.72259 1.76323 1.79722 1.80468 1.80806 1.82452 1.83965 1.84418 1.85756 1.87664 1.88445 1.88719 1.90332 1.91284 1.92535 1.97945 1.98370 1.98841 1.99274 2.01135 2.02528 2.05652 2.06099 2.07361 2.08590 2.09922 2.12565 2.18943 2.21361 2.22538 2.25296 2.28438 2.30709 2.32616 2.33617 2.35191 2.38764 2.41676 2.45214 2.47749 2.48272 2.48778 2.52174 2.53083 2.64720 2.65925 2.67764 2.69732 2.72218 2.75640 2.77775 2.78018 2.78639 2.81116 2.83160 2.83712 2.92581 2.94965 2.98017 3.00857 3.02441 3.02640 3.03215 3.05924 3.13240 3.23091 3.29281 3.35080 3.51070 3.70337 2-A. 1.63927785e+00 4.73147321e-05 6.45732240e-02 2.08516495e+02 -6.87426031e-04 1.04552530e+02 -7.29048837e-02 -4.50034057e-04 5.91169605e+01 0.0007 0.0009 0.0011 9.2373 9.3899 10.9164 67.2727 75.1276 114.3101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.2615 75.1274 114.2761 194.1486 209.5601 256.5611 324.1222 372.0406 380.9956 413.9921 441.0328 486.7314 493.6358 523.5481 672.0960 683.3585 723.3520 774.7217 778.6426 833.2141 897.0640 912.6000 935.6405 950.1059 991.0799 1016.5775 1092.5158 1137.0925 1145.3803 1146.7990 1192.1649 1201.4759 1226.4559 1235.5770 1342.5885 1343.8766 1381.1254 1396.5934 1406.7094 1446.3391 1469.9706 1474.4475 1480.6798 1496.7703 1511.1282 1559.0834 1566.0048 1693.9166 2574.9882 2671.1169 2988.8696 2997.3582 3086.4695 3087.1424 3162.4069 3169.5251 3241.1635 3241.8456 3257.4898 3261.3820 2.7674 3.3103 1.9643 1.6072 1.6554 1.5076 3.7079 2.5015 3.1493 2.0923 2.5274 1.2196 3.2637 3.0611 7.0380 4.2092 4.1414 1.5589 1.2859 4.5744 1.4188 1.4055 1.2895 1.2968 2.8091 2.8093 1.3986 1.2521 1.4257 1.3555 1.3455 1.4261 1.2166 4.2191 1.7572 3.3826 4.4319 2.1199 2.4982 1.2104 1.0434 1.0987 1.1796 1.0776 1.1023 2.9944 4.8141 5.6638 1.0549 1.1350 1.0469 1.0503 1.0931 1.0954 1.1012 1.0990 1.0873 1.0892 1.0955 1.0979 0.0074 0.0110 0.0151 0.0357 0.0428 0.0585 0.2295 0.2040 0.2693 0.2113 0.2896 0.1702 0.4686 0.4944 1.8731 1.1581 1.2767 0.5513 0.4594 1.8711 0.6727 0.6896 0.6651 0.6897 1.6257 1.7105 0.9836 0.9538 1.1020 1.0503 1.1267 1.2129 1.0782 3.7950 1.8662 3.5993 4.9809 2.4362 2.9126 1.4919 1.3284 1.4073 1.5237 1.4224 1.4830 4.2884 6.9558 9.5750 4.1211 4.7711 5.5102 5.5598 6.1355 6.1506 6.4885 6.5048 6.7295 6.7442 6.8488 6.8804 0.0064 1.7992 9.2902 0.1447 3.4017 0.4088 4.5397 0.0116 1.1641 0.0757 14.0846 0.0156 2.8078 1.2004 0.3654 0.9018 23.5914 53.6257 0.0097 6.8658 10.1982 23.6244 2.1469 0.0095 56.2192 0.7036 9.4903 0.7921 4.5867 23.0673 2.2644 5.7372 2.3666 136.5362 58.5421 9.7694 0.6399 1.1139 144.1185 4.1175 1.8449 26.0437 30.2636 4.4179 32.0024 342.7651 17.3673 38.5702 165.4935 133.8957 87.1565 121.4132 10.7554 55.8782 2.9976 25.1588 4.1184 4.2440 1.7747 0.2046 0.00 -0.00 0.00 0.00 -0.00 0.12 -0.00 -0.00 -0.12 0.00 -0.00 0.13 -0.00 -0.00 -0.13 0.01 -0.00 0.13 0.01 -0.00 0.23 -0.01 -0.00 -0.13 -0.01 -0.00 -0.23 0.00 -0.00 -0.00 0.01 -0.00 0.24 -0.01 -0.00 -0.24 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.22 0.00 0.01 0.34 -0.13 0.12 0.25 0.10 -0.08 0.26 0.01 0.01 -0.22 -0.00 0.01 -0.34 -0.10 -0.08 -0.27 0.13 0.12 -0.25 0.01 0.00 0.27 0.01 -0.00 0.36 0.01 0.00 0.36 0.00 -0.00 -0.09 0.00 0.00 -0.09 0.00 -0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 -0.00 -0.08 0.00 -0.00 -0.14 -0.00 0.00 -0.21 -0.00 -0.00 -0.21 0.00 0.00 0.03 0.01 0.00 -0.10 -0.01 0.02 0.16 -0.01 -0.02 0.18 -0.08 0.19 0.23 0.02 -0.10 0.27 -0.01 -0.02 0.16 -0.01 0.02 0.18 0.02 0.10 0.27 -0.08 -0.19 0.23 0.01 0.00 0.13 0.01 0.00 0.18 0.01 -0.00 0.18 0.00 0.00 -0.08 0.00 -0.00 -0.08 0.00 0.00 -0.04 -0.00 0.00 -0.14 0.00 -0.00 -0.04 -0.00 -0.00 -0.14 0.00 -0.00 0.05 0.01 0.00 -0.08 0.01 -0.00 -0.08 0.00 -0.00 -0.02 -0.00 0.00 0.20 -0.01 -0.03 -0.05 0.01 0.03 0.23 -0.19 -0.33 -0.22 0.16 0.17 -0.32 -0.01 0.03 -0.05 0.01 -0.03 0.23 0.16 -0.17 -0.32 -0.19 0.33 -0.21 -0.00 0.10 0.00 0.07 0.13 0.02 -0.07 0.13 -0.02 0.03 -0.01 0.02 -0.03 -0.01 -0.02 0.03 -0.06 0.01 0.06 0.01 0.03 -0.03 -0.06 -0.01 -0.06 0.01 -0.03 -0.00 -0.07 0.00 0.05 -0.07 0.01 -0.05 -0.07 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.11 0.04 0.00 0.07 0.07 -0.37 0.43 0.19 0.12 -0.08 -0.08 0.20 -0.11 0.04 -0.00 -0.07 0.07 0.36 0.08 -0.08 -0.20 -0.43 0.19 -0.12 0.02 0.00 -0.09 0.02 0.00 -0.16 0.02 0.00 -0.16 0.02 0.00 0.09 0.02 -0.00 0.09 0.01 0.00 -0.03 0.02 0.00 0.15 0.01 -0.00 -0.03 0.02 -0.00 0.15 0.00 -0.00 -0.10 0.02 -0.00 -0.06 0.02 -0.00 -0.06 0.02 0.00 0.08 0.00 -0.00 -0.08 -0.04 -0.01 0.02 -0.01 0.01 0.42 -0.39 -0.12 -0.08 0.22 0.06 -0.16 -0.05 0.01 0.02 -0.01 -0.01 0.42 0.21 -0.06 -0.16 -0.39 0.12 -0.08 -0.00 0.13 0.00 0.12 0.19 -0.03 -0.12 0.19 0.03 0.03 -0.03 -0.02 -0.03 -0.03 0.02 0.01 -0.06 -0.01 0.05 -0.01 -0.03 -0.01 -0.06 0.01 -0.05 -0.01 0.03 -0.00 -0.07 0.00 0.02 -0.06 0.00 -0.02 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.04 -0.01 0.09 0.18 0.35 -0.17 -0.13 -0.13 0.36 0.13 -0.21 -0.08 0.04 0.01 -0.09 0.18 -0.36 -0.36 0.13 0.21 0.17 -0.13 0.13 -0.06 0.00 -0.10 -0.06 0.00 -0.24 -0.06 -0.00 -0.24 -0.03 -0.01 0.08 -0.03 0.01 0.08 -0.03 -0.01 -0.18 -0.01 -0.00 0.09 -0.03 0.01 -0.18 -0.01 0.00 0.09 0.00 -0.00 -0.14 -0.05 -0.00 -0.29 -0.05 0.00 -0.29 -0.05 -0.00 0.20 0.02 0.00 0.23 0.09 0.00 0.01 0.05 0.03 -0.28 0.37 -0.04 0.03 -0.09 0.03 0.06 0.09 -0.00 0.01 0.05 -0.03 -0.28 -0.09 -0.03 0.06 0.37 0.04 0.03 0.00 0.20 -0.00 0.33 0.38 0.04 -0.33 0.38 -0.04 -0.03 -0.12 0.02 0.03 -0.12 -0.02 -0.05 -0.01 -0.02 -0.09 -0.16 0.04 0.06 -0.01 0.02 0.09 -0.16 -0.04 -0.00 0.03 -0.00 -0.11 0.02 -0.04 0.11 0.02 0.04 0.00 -0.13 0.00 -0.00 0.09 0.00 -0.12 0.03 0.00 -0.11 -0.12 -0.10 -0.11 0.09 0.03 -0.27 0.03 0.06 0.12 0.03 -0.00 0.11 -0.11 0.10 0.26 0.03 -0.06 0.10 0.09 -0.03 -0.18 0.00 0.02 -0.18 0.00 0.04 -0.19 0.00 0.04 -0.08 -0.04 -0.01 -0.08 0.04 -0.01 -0.05 -0.04 0.04 -0.03 -0.01 -0.01 -0.05 0.04 0.04 -0.03 0.01 -0.01 0.05 0.00 0.02 -0.09 -0.02 0.04 -0.08 0.02 0.04 -0.16 -0.00 -0.03 0.09 0.00 -0.09 0.20 0.05 0.01 0.20 0.19 0.26 0.04 0.00 -0.04 0.45 0.03 -0.08 0.20 -0.05 0.01 0.20 -0.19 0.26 0.45 -0.03 -0.08 0.04 -0.00 -0.04 0.00 -0.02 0.00 -0.02 -0.03 0.51 0.02 -0.03 -0.51 0.01 0.01 0.14 -0.01 0.01 -0.14 -0.00 -0.00 -0.17 0.02 0.01 0.28 0.00 -0.00 0.17 -0.02 0.01 -0.28 -0.00 -0.01 -0.00 0.00 -0.00 -0.32 -0.00 -0.00 0.32 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.02 0.04 -0.01 -0.02 -0.02 0.04 0.01 -0.03 -0.01 -0.00 0.00 -0.01 0.02 -0.04 -0.04 0.01 0.03 0.01 -0.02 0.02 0.02 0.00 -0.04 0.01 -0.00 -0.21 0.01 0.00 -0.21 0.00 0.01 -0.07 0.00 -0.01 -0.07 -0.00 0.01 -0.01 -0.02 0.01 -0.48 -0.00 -0.01 -0.01 -0.02 -0.01 -0.48 -0.01 0.00 0.23 -0.00 0.01 -0.38 -0.00 -0.01 -0.38 0.02 -0.00 0.22 -0.01 0.00 -0.10 -0.00 0.02 -0.01 -0.00 0.03 0.04 -0.05 0.07 0.01 0.06 -0.03 0.01 -0.00 -0.02 -0.01 -0.00 -0.03 0.04 0.06 0.03 0.01 -0.05 -0.07 0.01 0.00 0.00 0.00 0.02 0.01 0.66 -0.02 0.01 -0.66 -0.00 -0.00 -0.08 0.00 -0.00 0.08 -0.00 0.00 0.06 -0.01 -0.00 -0.24 0.00 0.00 -0.06 0.01 -0.00 0.24 -0.00 0.00 -0.00 -0.01 0.01 0.06 0.01 0.01 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.06 -0.00 0.18 0.16 -0.04 -0.18 0.16 0.04 -0.09 -0.03 0.01 0.09 -0.03 -0.01 -0.07 0.17 -0.01 -0.20 -0.10 0.03 0.07 0.17 0.01 0.20 -0.10 -0.03 -0.00 0.15 -0.00 -0.22 0.24 0.00 0.22 0.24 -0.00 0.00 -0.08 -0.00 -0.00 -0.14 0.00 0.14 -0.12 0.01 0.10 0.07 0.01 0.23 -0.14 0.01 0.26 -0.17 0.01 -0.14 -0.12 -0.01 -0.10 0.07 -0.01 -0.26 -0.17 -0.01 -0.23 -0.14 -0.01 -0.15 0.00 -0.00 -0.15 0.00 -0.02 -0.15 -0.00 -0.02 0.02 -0.08 -0.01 0.02 0.08 -0.01 0.05 -0.08 0.01 0.11 -0.02 -0.07 0.05 0.08 0.01 0.11 0.02 -0.07 0.16 0.00 0.01 -0.07 -0.03 -0.01 -0.07 0.03 -0.01 -0.11 0.00 0.03 0.17 -0.00 -0.02 -0.06 -0.16 0.00 -0.01 -0.46 -0.06 -0.17 -0.10 0.01 -0.32 -0.08 0.03 -0.06 0.16 0.00 -0.01 0.46 -0.06 -0.32 0.08 0.03 -0.17 0.10 0.01 -0.00 -0.05 -0.00 -0.06 -0.09 0.01 0.06 -0.09 -0.01 0.28 -0.20 -0.01 -0.28 -0.20 0.01 0.31 0.20 -0.01 0.23 -0.25 -0.01 -0.31 0.20 0.01 -0.23 -0.25 0.01 0.00 0.13 0.00 0.16 0.27 -0.01 -0.16 0.27 0.01 -0.00 -0.12 -0.00 -0.00 0.01 -0.00 0.00 0.03 -0.00 0.00 0.05 0.02 -0.01 0.01 -0.01 0.02 0.04 -0.02 -0.00 0.03 0.00 -0.00 0.05 -0.02 -0.02 0.04 0.02 0.01 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.22 0.00 0.00 0.22 0.01 -0.00 0.17 0.01 0.00 0.17 -0.00 0.00 -0.17 0.01 -0.00 0.28 -0.00 -0.00 -0.17 0.01 0.00 0.28 0.01 0.00 0.33 -0.02 0.01 -0.48 -0.02 -0.01 -0.48 -0.01 0.00 -0.23 0.01 -0.00 -0.04 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.03 0.03 0.01 -0.00 -0.03 0.02 -0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.03 0.02 -0.03 -0.03 0.01 0.20 -0.00 -0.00 0.21 -0.00 -0.01 0.21 0.00 -0.01 -0.14 0.12 0.00 -0.14 -0.12 0.00 -0.15 0.08 0.01 -0.30 0.02 0.00 -0.15 -0.08 0.01 -0.30 -0.02 0.00 -0.04 -0.00 -0.01 -0.14 0.08 0.01 -0.14 -0.08 0.01 0.08 0.00 0.00 0.14 -0.00 -0.04 0.10 -0.18 0.02 0.13 -0.36 0.03 0.00 -0.16 0.01 -0.02 -0.14 0.02 0.10 0.18 0.02 0.13 0.36 0.03 -0.02 0.14 0.02 0.00 0.16 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.11 -0.01 0.00 -0.11 -0.00 0.00 -0.10 -0.00 -0.00 -0.10 -0.00 0.00 -0.07 0.02 -0.00 0.58 -0.00 -0.00 -0.07 0.02 0.00 0.58 0.00 0.00 0.11 0.01 -0.00 0.36 0.01 0.00 0.36 -0.00 0.00 0.08 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.00 0.00 -0.07 -0.00 0.00 -0.10 0.00 0.00 0.10 -0.00 0.00 -0.05 0.02 -0.01 0.54 0.00 0.00 0.05 -0.02 -0.01 -0.54 0.00 -0.00 0.00 0.01 -0.01 0.44 -0.01 -0.01 -0.43 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.26 -0.00 -0.00 0.40 0.06 -0.01 0.40 -0.06 -0.01 -0.05 -0.22 -0.00 -0.05 0.22 -0.00 -0.12 -0.24 -0.00 0.01 -0.20 0.01 -0.12 0.24 -0.00 0.01 0.20 0.01 0.05 0.00 0.00 -0.31 -0.16 0.02 -0.31 0.16 0.02 0.07 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.04 -0.00 -0.02 0.08 0.01 -0.01 0.03 -0.01 0.00 0.05 -0.01 -0.01 -0.04 -0.00 -0.02 -0.08 0.01 0.00 -0.05 -0.01 -0.01 -0.03 -0.01 -0.00 -0.00 -0.19 0.01 -0.00 0.69 0.01 0.00 0.69 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.07 0.00 0.00 0.07 0.00 -0.00 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.16 -0.00 -0.65 -0.20 0.01 0.65 -0.20 -0.01 -0.00 -0.07 0.00 0.00 -0.07 -0.00 -0.04 -0.00 -0.00 0.01 -0.06 -0.01 0.04 -0.00 0.00 -0.01 -0.06 0.01 0.00 0.01 0.00 -0.13 0.04 0.02 0.13 0.04 -0.02 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 0.00 0.00 0.06 0.00 -0.00 0.06 -0.00 0.00 -0.09 -0.01 0.00 -0.41 -0.00 -0.00 -0.09 -0.01 -0.00 -0.41 0.00 -0.00 0.04 0.01 -0.00 0.56 0.01 0.00 0.57 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.07 -0.00 0.00 -0.07 -0.00 0.00 -0.09 -0.01 0.01 -0.41 0.00 0.00 0.09 0.01 0.01 0.41 -0.00 -0.00 0.00 0.01 -0.01 0.56 -0.01 -0.01 -0.56 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.03 0.00 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.00 0.06 -0.07 -0.00 0.06 0.07 -0.00 0.02 -0.04 -0.00 0.11 -0.04 -0.02 0.02 0.04 -0.00 0.11 0.04 -0.02 -0.15 0.00 0.00 0.16 -0.11 0.03 0.16 0.11 0.03 0.01 -0.00 0.00 -0.17 -0.00 -0.03 0.03 -0.20 0.01 -0.02 0.16 0.00 0.27 -0.17 0.06 0.33 -0.35 0.05 0.03 0.20 0.01 -0.02 -0.16 0.00 0.33 0.35 0.05 0.27 0.17 0.06 -0.02 -0.00 0.00 0.04 0.03 -0.00 0.04 -0.03 -0.00 0.02 -0.20 -0.00 0.02 0.20 -0.00 0.01 0.20 0.00 -0.18 -0.34 0.01 0.01 -0.20 0.00 -0.18 0.34 0.01 -0.01 -0.00 -0.00 -0.34 0.39 0.01 -0.34 -0.39 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.03 0.01 -0.02 0.01 -0.00 -0.02 0.01 0.01 0.01 0.00 -0.00 0.02 0.03 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.04 0.02 -0.00 -0.00 -0.02 0.00 -0.04 0.02 0.00 0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.00 -0.12 0.01 -0.01 -0.21 0.52 -0.04 0.24 0.01 0.06 0.28 -0.14 -0.02 0.12 0.01 0.01 0.21 0.52 0.04 -0.28 -0.14 0.02 -0.24 0.01 -0.06 0.00 -0.01 0.00 0.03 0.00 -0.00 -0.03 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.06 0.02 0.00 0.02 0.01 -0.00 -0.06 0.02 -0.00 0.00 -0.02 0.00 -0.09 0.05 -0.01 0.09 0.05 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.10 0.05 -0.04 0.21 -0.20 0.45 0.07 0.10 -0.35 0.20 -0.01 -0.01 0.10 -0.05 -0.04 -0.21 -0.10 -0.35 -0.20 0.20 0.45 -0.07 -0.00 0.06 -0.00 -0.16 -0.03 0.00 0.16 -0.03 -0.00 -0.06 0.05 0.00 0.06 0.05 -0.00 0.06 0.01 -0.00 -0.38 -0.15 0.01 -0.06 0.01 0.00 0.38 -0.15 -0.01 -0.00 -0.01 0.00 0.47 -0.19 -0.01 -0.47 -0.19 0.01 0.00 -0.11 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.05 0.06 -0.03 0.10 0.01 0.03 -0.07 0.04 0.00 0.00 0.02 0.00 0.05 -0.06 -0.03 -0.08 -0.04 0.03 0.10 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.02 -0.00 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.10 0.01 -0.01 -0.10 0.05 -0.05 0.23 -0.19 0.44 0.07 0.09 -0.36 0.22 0.01 0.01 -0.10 0.05 0.05 0.23 0.09 0.36 0.22 -0.19 -0.44 0.07 0.01 0.00 -0.00 0.49 0.25 -0.01 0.49 -0.25 -0.01 -0.00 0.03 0.00 -0.00 -0.03 0.00 0.01 0.03 0.00 0.21 0.17 -0.01 0.01 -0.03 0.00 0.21 -0.17 -0.01 0.07 -0.00 -0.00 -0.16 0.12 0.00 -0.16 -0.12 0.00 -0.12 -0.00 0.00 0.01 0.00 -0.00 -0.04 -0.02 0.00 -0.08 0.20 -0.02 0.11 -0.02 0.03 0.10 -0.05 -0.02 -0.04 0.02 0.00 -0.08 -0.20 -0.02 0.10 0.05 -0.02 0.11 0.02 0.03 0.04 0.00 -0.00 -0.35 -0.20 0.01 -0.35 0.20 0.01 -0.02 0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.10 -0.02 0.00 -0.01 0.01 0.00 -0.10 0.02 0.00 0.13 -0.00 -0.00 -0.25 0.12 0.01 -0.25 -0.12 0.01 0.05 -0.00 -0.00 0.04 0.00 0.00 -0.07 -0.03 -0.00 -0.14 0.36 -0.02 0.18 -0.00 0.05 0.18 -0.10 -0.04 -0.07 0.03 -0.00 -0.14 -0.36 -0.02 0.18 0.10 -0.04 0.18 0.00 0.05 0.03 0.00 -0.00 -0.19 -0.12 0.00 -0.19 0.12 0.00 0.06 0.01 -0.00 0.06 -0.01 -0.00 -0.05 -0.00 0.00 0.43 0.25 -0.01 -0.05 0.00 0.00 0.43 -0.25 -0.01 -0.04 -0.00 -0.00 -0.37 0.16 0.01 -0.37 -0.16 0.01 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.04 0.00 0.00 0.06 -0.11 0.01 -0.06 -0.03 -0.03 -0.08 0.04 0.02 0.04 -0.00 0.00 0.06 0.11 0.01 -0.08 -0.04 0.02 -0.06 0.03 -0.03 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.06 -0.05 0.00 0.07 -0.05 -0.00 0.05 -0.15 -0.01 0.35 0.20 -0.01 -0.05 -0.15 0.01 -0.34 0.20 0.01 -0.00 0.40 -0.00 0.26 -0.27 -0.00 -0.27 -0.27 0.00 -0.00 0.03 0.00 -0.00 0.17 -0.00 0.05 -0.10 -0.00 0.05 -0.05 0.07 0.11 -0.01 0.04 0.10 -0.13 0.01 -0.05 -0.10 0.00 -0.05 -0.05 -0.07 -0.10 -0.13 -0.01 -0.11 -0.01 -0.04 -0.00 -0.04 0.00 0.11 0.03 -0.00 -0.11 0.03 0.00 -0.01 -0.05 -0.00 0.01 -0.05 0.00 0.05 -0.04 -0.00 -0.53 -0.39 0.01 -0.05 -0.04 0.00 0.53 -0.39 -0.01 0.00 0.02 -0.00 -0.14 0.05 0.00 0.13 0.05 -0.00 0.00 0.21 -0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.00 0.01 -0.04 0.01 0.04 -0.00 0.01 0.04 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.04 -0.01 -0.04 -0.02 0.01 -0.04 -0.00 -0.01 -0.32 0.00 0.01 0.29 0.37 -0.01 0.29 -0.37 -0.01 0.04 0.06 -0.00 0.04 -0.06 -0.00 -0.04 -0.07 0.00 -0.13 -0.04 0.00 -0.04 0.07 0.00 -0.14 0.05 0.01 0.01 -0.00 -0.00 -0.38 0.09 0.01 -0.38 -0.09 0.01 0.29 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.04 0.02 -0.02 -0.01 -0.01 -0.04 0.00 0.01 0.01 0.00 -0.00 0.01 -0.03 0.02 -0.04 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.05 -0.02 0.00 0.05 -0.02 -0.00 0.11 0.09 -0.00 -0.11 0.09 0.00 -0.03 0.02 0.00 -0.17 -0.09 0.00 0.03 0.02 -0.00 0.17 -0.09 -0.00 -0.00 -0.16 0.00 -0.19 0.10 0.01 0.19 0.10 -0.01 0.00 -0.12 -0.00 0.00 0.38 0.00 -0.00 -0.17 0.02 -0.03 0.06 0.08 0.38 -0.04 0.13 0.27 -0.14 -0.10 0.00 -0.17 -0.02 0.03 0.06 -0.08 -0.26 -0.14 0.10 -0.38 -0.04 -0.13 -0.00 -0.03 0.00 0.08 0.01 -0.00 -0.08 0.01 0.00 0.02 -0.10 -0.00 -0.02 -0.10 0.00 -0.12 0.10 0.00 0.12 -0.04 -0.00 0.12 0.10 -0.00 -0.12 -0.04 0.00 -0.00 -0.07 0.00 0.55 -0.24 -0.02 -0.55 -0.24 0.02 0.00 0.13 -0.00 0.00 0.05 0.00 0.02 -0.05 0.00 -0.03 0.23 0.01 -0.03 0.02 0.02 -0.10 0.02 -0.01 -0.02 -0.05 -0.00 0.03 0.23 -0.00 0.10 0.02 0.01 0.03 0.02 -0.02 -0.05 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.06 -0.00 0.00 0.07 -0.00 -0.09 0.05 0.00 0.38 0.17 -0.01 -0.09 -0.05 0.00 0.38 -0.17 -0.01 -0.13 0.00 0.01 0.27 -0.13 -0.01 0.28 0.14 -0.01 0.09 -0.00 -0.00 0.22 -0.00 0.01 -0.09 0.03 -0.02 -0.06 -0.04 0.11 0.29 0.09 0.08 0.21 -0.03 -0.09 -0.09 -0.03 -0.02 -0.06 0.04 0.11 0.21 0.03 -0.09 0.29 -0.09 0.08 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.02 0.00 -0.01 0.02 -0.00 0.02 -0.03 -0.00 -0.06 -0.02 0.00 -0.02 -0.03 0.00 0.06 -0.02 -0.00 -0.00 0.02 0.00 -0.12 0.04 0.00 0.12 0.04 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.05 -0.07 0.02 -0.06 0.40 -0.15 -0.32 0.25 0.08 -0.23 0.20 -0.13 -0.05 -0.07 -0.02 0.06 0.40 0.16 0.23 0.20 0.13 0.33 0.25 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.04 0.02 0.02 0.05 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.03 0.03 0.10 0.47 0.32 0.02 0.05 -0.38 0.14 -0.01 0.00 -0.01 0.03 -0.03 0.10 -0.46 0.37 0.14 0.01 -0.32 0.02 -0.05 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.02 -0.00 0.01 -0.02 -0.00 0.02 -0.02 0.00 -0.10 -0.05 0.00 0.02 0.02 0.00 -0.10 0.05 0.00 -0.02 -0.00 0.00 -0.08 0.03 -0.01 -0.08 -0.03 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.03 0.06 -0.10 0.47 0.41 -0.13 -0.01 -0.21 -0.00 0.08 -0.02 -0.02 -0.03 0.06 0.10 0.47 -0.22 -0.00 0.08 0.42 0.13 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.00 0.01 -0.02 -0.00 0.02 -0.02 -0.00 -0.08 -0.04 0.00 0.02 0.02 -0.00 -0.08 0.04 0.00 -0.01 -0.00 0.00 -0.11 0.05 0.01 -0.11 -0.05 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 -0.04 0.07 0.01 0.02 -0.38 -0.16 0.06 -0.23 -0.11 0.39 -0.24 0.13 -0.04 -0.07 0.01 0.02 0.38 -0.17 0.39 0.25 0.13 0.05 0.23 -0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 -0.02 -0.00 0.01 0.01 -0.00 0.05 0.03 -0.00 -0.01 0.01 0.00 -0.05 0.03 0.00 -0.00 -0.02 -0.00 0.04 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.03 -0.02 0.01 0.02 -0.23 -0.02 0.15 0.37 0.20 0.21 0.27 -0.35 0.03 -0.02 -0.01 -0.02 -0.23 0.02 -0.21 0.27 0.35 -0.15 0.37 -0.20 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.02 0.00 -0.03 0.02 0.00 -0.02 0.02 0.00 0.10 0.06 -0.00 -0.02 -0.02 0.00 0.10 -0.06 -0.00 0.03 -0.00 0.00 0.12 -0.04 -0.00 0.12 0.04 -0.00 0.03 0.00 -0.00 0.02 -0.00 -0.01 0.02 0.03 -0.01 -0.03 0.24 0.02 -0.14 -0.36 -0.20 -0.19 -0.26 0.34 0.02 -0.03 -0.01 -0.03 -0.24 0.02 -0.20 0.26 0.34 -0.14 0.36 -0.20 -0.03 -0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.15 -0.05 0.00 -0.15 0.05 0.00 0.00 0.06 0.00 0.30 0.24 -0.01 0.00 -0.06 0.00 0.30 -0.24 -0.01 0.25 0.00 -0.01 0.23 -0.04 -0.01 0.23 0.04 -0.01 0.12 -0.00 -0.00 -0.19 -0.00 -0.01 0.00 0.00 0.00 0.07 -0.35 0.11 0.22 0.02 0.04 0.09 0.08 -0.09 0.00 -0.00 0.00 0.07 0.35 0.11 0.09 -0.08 -0.09 0.22 -0.02 0.04 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.28 0.09 -0.01 -0.28 0.09 0.01 -0.20 -0.08 0.01 -0.29 -0.30 0.00 0.20 -0.08 -0.01 0.29 -0.30 -0.00 -0.00 0.23 0.00 0.08 -0.26 -0.00 -0.08 -0.26 0.00 -0.00 -0.07 0.00 0.00 -0.13 0.00 -0.01 0.04 -0.01 0.03 -0.17 0.04 0.08 0.12 0.05 0.04 0.11 -0.10 0.01 0.04 0.01 -0.03 -0.17 -0.04 -0.04 0.11 0.10 -0.08 0.12 -0.05 0.01 -0.00 0.00 -0.02 -0.02 0.00 -0.02 0.02 0.00 -0.27 -0.03 0.01 -0.27 0.03 0.01 0.30 -0.07 -0.01 0.17 0.28 0.00 0.30 0.07 -0.01 0.17 -0.28 0.00 -0.26 -0.00 0.01 -0.32 0.26 0.01 -0.32 -0.26 0.01 0.09 0.00 -0.00 0.09 0.00 0.01 -0.00 -0.01 -0.00 -0.02 0.09 -0.03 -0.05 0.04 0.02 -0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.09 -0.03 -0.02 -0.01 -0.01 -0.05 -0.04 0.02 -0.07 -0.00 0.00 0.33 -0.62 -0.01 0.33 0.62 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 0.00 -0.34 0.62 0.01 0.34 0.62 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.19 0.03 -0.03 -0.10 -0.24 0.57 -0.07 -0.17 -0.19 0.00 0.03 0.03 -0.19 0.03 0.03 0.07 -0.17 0.19 0.10 -0.24 -0.57 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.18 0.03 -0.03 -0.10 -0.25 0.57 -0.06 -0.16 -0.18 -0.00 -0.03 -0.03 0.18 -0.03 -0.03 -0.06 0.16 -0.18 -0.10 0.25 0.57 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.17 -0.03 0.01 -0.05 -0.12 0.27 0.18 0.42 0.43 -0.00 -0.02 0.06 0.16 -0.03 -0.01 -0.17 0.41 -0.41 0.05 -0.12 -0.26 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.16 -0.03 0.01 -0.05 -0.11 0.24 0.18 0.41 0.42 0.00 0.02 -0.06 -0.17 0.03 0.01 0.18 -0.43 0.44 -0.05 0.12 0.25 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.00 0.65 0.12 -0.07 0.01 0.03 -0.09 0.05 0.14 0.16 0.06 -0.02 -0.00 -0.64 0.12 0.07 -0.05 0.14 -0.15 -0.01 0.03 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.02 0.00 0.65 0.11 -0.07 0.01 0.03 -0.09 0.05 0.14 0.15 -0.06 0.02 0.00 0.66 -0.11 -0.07 0.06 -0.14 0.15 0.01 -0.03 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.02 0.03 -0.00 -0.02 -0.05 0.00 0.20 -0.31 -0.01 0.02 -0.05 -0.00 -0.20 -0.32 0.01 0.00 0.00 -0.00 0.26 0.53 -0.00 -0.27 0.54 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.05 -0.00 0.17 -0.28 -0.01 -0.02 0.05 -0.00 0.17 0.27 -0.01 -0.00 0.00 0.00 0.28 0.57 -0.00 0.28 -0.55 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.00 -0.03 -0.04 0.00 -0.02 -0.03 0.00 -0.32 0.50 0.01 0.02 -0.03 -0.00 0.32 0.50 -0.01 -0.00 0.00 0.00 0.17 0.33 -0.00 -0.17 0.33 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.05 0.00 -0.03 -0.05 0.00 0.02 0.02 -0.00 0.34 -0.53 -0.01 0.02 -0.02 -0.00 0.34 0.53 -0.01 0.00 0.00 -0.00 -0.15 -0.28 0.00 -0.15 0.28 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 5 1 1 6 6 6 1 6 1 6 1 1 7 7 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 1 1 6 6 6 1 6 1 6 1 1 7 7 6 1 1 1 6 1 1 1 11.00931 1.00783 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 14.00307 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 135.10935 519.61756 2201.71826 2695.36572 1.0 -0.0 0.00187 0.0 1.0 -0.0 -0.00187 0.0 1.0 asymmetric 1 0.16669 0.03934 0.03213 3.47321 0.81970 0.66957 485731.3 96.77 108.09 164.42 279.34 301.51 369.13 466.34 535.28 548.17 595.64 634.55 700.30 710.23 753.27 967.00 983.20 1040.74 1114.65 1120.29 1198.81 1290.68 1313.03 1346.18 1366.99 1425.94 1462.63 1571.89 1636.02 1647.95 1649.99 1715.26 1728.66 1764.60 1777.72 1931.69 1933.54 1987.13 2009.39 2023.94 2080.96 2114.96 2121.40 2130.37 2153.52 2174.18 2243.17 2253.13 2437.17 3704.83 3843.14 4300.32 4312.53 4440.74 4441.71 4550.00 4560.24 4663.31 4664.29 4686.80 4692.40 0.185005 0.195110 0.196054 0.149100 -407.684027 -407.673922 -407.672978 -407.719932 122.433 38.650 98.823 0.000 0.000 1.377 0.889 2.981 40.615 0.889 2.981 29.512 120.656 32.689 27.318 1 0.598 1.970 4.232 2 0.599 1.966 4.014 3 0.607 1.938 3.195 4 0.635 1.848 2.188 5 0.642 1.826 2.048 6 0.666 1.752 1.685 7 0.709 1.627 1.289 8 0.744 1.530 1.071 9 0.751 1.511 1.035 10 0.778 1.440 0.913 11 0.801 1.381 0.823 12 0.843 1.279 0.692 13 0.849 1.264 0.674 14 0.879 1.198 0.602 0.262223e-68 -68.581329 -157.914345 0.327435e+17 16.515125 38.027481 0.337895e-82 -82.471218 -189.896997 1 0.306740e+01 0.486770 1.120829 2 0.274326e+01 0.438267 1.009147 3 0.179059e+01 0.252997 0.582547 4 0.102929e+01 0.012538 0.028869 5 0.947943e+00 -0.023218 -0.053461 6 0.758331e+00 -0.120141 -0.276636 7 0.578538e+00 -0.237668 -0.547251 8 0.488669e+00 -0.310985 -0.716070 9 0.474230e+00 -0.324011 -0.746064 10 0.426076e+00 -0.370513 -0.853138 11 0.391646e+00 -0.407107 -0.937397 12 0.341622e+00 -0.466455 -1.074052 13 0.334819e+00 -0.475189 -1.094164 14 0.307303e+00 -0.512433 -1.179922 0.421926e+03 2.625236 6.044829 1 0.360788e+01 0.557252 1.283121 2 0.328845e+01 0.516992 1.190418 3 0.235909e+01 0.372745 0.858277 4 0.164431e+01 0.215983 0.497319 5 0.157173e+01 0.196377 0.452174 6 0.140833e+01 0.148705 0.342405 7 0.126466e+01 0.101974 0.234804 8 0.119914e+01 0.078870 0.181605 9 0.118913e+01 0.075228 0.173218 10 0.115692e+01 0.063302 0.145759 11 0.113513e+01 0.055044 0.126745 12 0.110556e+01 0.043583 0.100354 13 0.110175e+01 0.042083 0.096901 14 0.108689e+01 0.036184 0.083317 0.200000e+01 0.301030 0.693147 0.617280e+08 7.790482 17.938248 0.628604e+06 5.798377 13.351257 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1666 0.0001 0.1641 4.1699 -65.5520 -55.6373 -64.9909 -0.0001 0.3890 0.0001 -3.4919 6.4228 -2.9309 -0.0001 0.3890 0.0001 102.2043 0.0004 0.3109 10.5366 -0.0002 -0.2868 8.9806 0.0003 -0.9202 0.0001 -2071.5915 -462.6005 -84.6668 -0.0009 0.8452 0.0000 0.0001 1.4101 0.0001 -386.7821 -339.8464 -100.9599 0.0018 -1.9577 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -407.8690323 0.793294 0. 0.751265 6.322E-10 4.847E-6 0.1850053 0.1951099 -407.6739224 -407.6729782 -407.719932 -2.5741765,0.2370524,2.3371241,-0.5647503,0.3154607,-3.2769259 C01 [X(C7H12B1N2)] 1.6295008 -0.0341821 -0.1869768 0.3680568 -0.0166481 0.011389 -0.0160457 0.2796919 -0.2376141 0.0118197 -0.2375511 0.4297839 -0.1738063 -0.0045845 0.01272 -0.1235537 -0.1440363 0.0943049 0.1710503 0.0872322 -0.2103518 -0.2115362 0.0176885 -0.0155406 0.1322607 -0.1388817 0.0719794 -0.1771032 0.0786124 -0.1777774 -0.192364 -0.2310803 0.3362555 0.2486121 -0.014357 -0.1042966 -0.3239542 -0.0817246 0.0388072 -0.1846091 0.2224723 -0.2839662 -0.2611719 -0.0201713 -0.0768621 0.373714 -0.099859 0.0368278 0.0876924 0.2910032 -0.4093078 -0.0153828 0.0308006 -0.2261857 0.0096353 -0.2443449 0.2002946 0.0134636 -0.0279048 0.0440747 0.0083835 0.0914747 0.056497 -0.0005974 0.0561516 0.059184 0.1707558 -0.3221958 0.4254181 -0.0162642 0.0203832 -0.2104764 0.0057369 -0.1923518 0.1274344 0.0062228 0.032498 -0.0385859 0.0006663 0.0975267 0.0513747 0.0093508 0.0521692 0.0603859 1.5649757 0.0816137 -0.1744601 0.2058029 -0.2594148 0.3721561 -0.0830268 0.3845163 -0.5033292 0.0550086 0.0464579 -0.0605617 0.049296 0.0724573 0.0612779 -0.0645459 0.0602011 0.0410118 0.0781359 -0.0362236 0.0512801 -0.0393062 0.0705824 0.0693227 0.0550696 0.0703761 0.0196788 -0.0153313 0.0176304 -0.0299266 0.0042383 -0.2358949 0.1543515 -0.0399725 0.1530234 -0.3303119 -2.2167441 0.0229774 0.1748926 -0.3503435 -0.3938188 0.2052021 -0.0991913 0.1680696 -0.4925172 0.3063984 0.1059502 -0.1763727 0.3784236 0.3021431 -0.1400501 -0.4644789 -0.1281052 0.6160401 -0.1504713 -0.0242041 0.0184596 0.0203466 0.0894024 0.0034764 -0.0413355 0.0093489 0.0529225 0.0383346 -0.0323176 -0.072682 -0.0402339 -0.0360394 -0.0924464 0.1802678 -0.0170886 -0.1984464 0.0746283 0.0854273 -0.0253276 -0.031466 -0.1358228 0.0609929 0.0809376 0.027531 -0.0117474 0.4409042 -0.1696369 0.168218 -0.3619684 0.4637062 -0.1333833 0.5151382 -0.1373591 0.3199809 -0.1425847 -0.0072036 -0.0010747 -0.0501835 0.0560517 0.0226247 0.0598819 0.0169045 0.0784219 0.0681341 0.0095009 0.0618787 0.0719432 0.0095631 -0.017722 -0.0843919 0.0103448 -0.1507851 0.0147358 -0.0612204 -0.0167803 0.1859466 -0.2053465 0.0154765 -0.0940046 -0.0360966 -0.0055075 207.5599815|-0.4500037|74.9545665|-10.5676678|-21.6925104|89.6714378 0.000004893 0.000000559 -0.000001611 -0.000001584 -0.000000721 0.000000058 -0.000001889 0.000000729 0.000000599 0.000003230 -0.000005355 0.000013384 0.000006518 -0.000000276 -0.000001760 0.000005337 0.000006642 -0.000012871 0.000000671 0.000000786 0.000000386 -0.000005661 0.000004337 -0.000004632 0.000000993 0.000001385 -0.000001018 -0.000003157 -0.000008276 0.000013744 0.000000966 -0.000001245 0.000001603 -0.000005049 0.000000450 -0.000000234 -0.000015640 0.000003488 -0.000005495 0.000004978 -0.000012216 -0.000001369 0.000005146 0.000004668 -0.000002849 -0.000001663 -0.000000880 -0.000000438 -0.000000818 0.000000294 0.000002054 0.000001330 -0.000000150 0.000000771 -0.000005152 0.000004579 -0.000003794 0.000003536 -0.000000973 0.000004114 0.000003527 0.000000736 0.000000192 -0.000000512 0.000001441 -0.000000836 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.5321,.6573,.0499;-3.0167,.0156,.9496;-3.1864,1.2696,-.7582;-.2725,.0092,.8229;-.4616,1.4063,-1.0793;1.0895,.042,.7311;-.784,-.5586,1.5989;.898,1.4574,-1.1963;-1.1196,1.9213,-1.7778;1.7566,.784,-.2832;1.6481,-.5292,1.4717;1.3007,2.0388,-2.025;-1.1149,.6924,-.0652;3.1378,.8508,-.3714;3.7376,1.4426,-1.5413;4.8292,1.4446,-1.4299;3.4902,.9022,-2.4765;3.4233,2.4917,-1.6658;3.9358,-.0222,.453;4.9994,.1867,.2823;3.7404,.1489,1.5243;3.7604,-1.0962,.2446; Gaussian 16 5-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H12BN2)] 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 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-2.5321,.6573,.0499;-3.0167,.0156,.9496;-3.1864,1.2696,-.7582;-.2725,.0092,.8229;-.4616,1.4063,-1.0793;1.0895,.042,.7311;-.784,-.5586,1.5989;.898,1.4574,-1.1963;-1.1196,1.9213,-1.7778;1.7566,.784,-.2832;1.6481,-.5292,1.4717;1.3007,2.0388,-2.025;-1.1149,.6924,-.0652;3.1378,.8508,-.3714;3.7376,1.4426,-1.5413;4.8292,1.4446,-1.4299;3.4902,.9022,-2.4765;3.4233,2.4917,-1.6658;3.9358,-.0222,.453;4.9994,.1867,.2823;3.7404,.1489,1.5243;3.7604,-1.0962,.2446; chk=BH2_NMe3_py.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 11 1 1 12 12 12 1 12 1 12 1 1 14 14 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 1 0 1 0 1 1 2 2 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "BH2_NMe3_py.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 540 A 478 A 478 714 540 37 36 502.0915421140 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 -0.0128707280 0.000000 1.206625 0.000000 1.206626 2.125509 0.000000 2.474530 2.747058 3.546650 0.000000 2.474552 3.546673 2.747075 2.367636 0.000000 3.736180 4.112079 4.691286 1.365540 2.746727 0.000000 2.633154 2.394955 3.830033 1.089153 3.337259 2.150368 0.000000 3.736201 4.691297 4.112113 2.746705 1.365558 2.398901 3.834907 0.000000 2.633186 3.830064 2.394987 3.337254 1.089150 3.834926 4.202939 2.150400 0.000000 4.303510 4.989400 4.989405 2.437427 2.437429 1.422797 3.435072 1.422760 3.435073 0.000000 4.572093 4.725424 5.619666 2.097587 3.834670 1.089463 2.435666 3.409945 4.921910 2.194608 0.000000 4.572146 5.619707 4.725500 3.834654 2.097618 3.409940 4.921898 1.089468 2.435730 2.194552 4.352315 0.000000 1.422331 2.259296 2.259292 1.401755 1.401771 2.432391 2.107950 2.432398 2.107964 2.881216 3.389508 3.389535 0.000000 5.688900 6.349834 6.349845 3.710143 3.710151 2.462765 4.609732 2.462744 4.609743 1.385673 2.742444 2.742384 4.266696 0.000000 6.516022 7.339005 6.970292 4.870832 4.224677 3.759994 5.857534 2.860529 4.886499 2.437399 4.163204 2.555012 5.127258 1.441689 0.000000 7.549804 8.322384 8.045600 5.758765 5.302525 4.541211 6.685459 3.938163 5.978029 3.345514 4.736582 3.627342 6.145011 2.081792 1.097260 0.000000 6.535406 7.406983 6.903961 5.083446 4.221707 4.097752 6.083723 2.943940 4.772561 2.798190 4.585922 2.507936 5.202472 2.134941 1.108067 1.783916 0.000000 6.463408 7.378617 6.782672 5.100489 4.076033 4.146358 6.137087 2.768949 4.579917 2.757801 4.703319 2.199886 5.137567 2.109361 1.102288 1.768825 1.785596 0.000000 6.516007 6.970262 7.338999 4.224662 4.870841 2.860535 4.886475 3.759972 5.857546 2.437408 2.555065 4.163151 5.127250 1.441704 2.482316 2.548563 3.104006 3.327385 0.000000 7.549783 8.045574 8.322367 5.302515 5.758746 3.938174 5.978019 4.541157 6.685437 3.345499 3.627416 4.736477 6.144993 2.081771 2.548477 2.131471 3.224968 3.404743 1.097252 0.000000 6.463516 6.782770 7.378732 4.076164 5.100588 2.769076 4.580050 4.146405 6.137178 2.757888 2.200070 4.703309 5.137679 2.109372 3.327328 3.404663 4.078722 3.970590 1.102289 1.768861 0.000000 6.535214 6.903752 7.406803 4.221507 5.083333 2.943779 4.772334 4.097633 6.083623 2.798096 2.507813 4.585813 5.202298 2.134941 3.104085 3.225260 3.386874 4.078788 1.108064 1.783906 1.785595 0.000000 C7H12BN2(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 0 122.89929999999998 AuxInfo=1/0/N:15,19,6,8,4,5,10,1,14,13/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nBHHC3C3C3HC3HC3HHNNCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s6;s8;s1s4s5;s10;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-3.7062,0,.0355;-4.2775,1.0628,.0459;-4.2775,-1.0627,.046;-1.5334,1.1838,.0025;-1.5334,-1.1838,.0025;-.1684,1.1995,-.031;-2.1196,2.1015,.0272;-.1684,-1.1994,-.0309;-2.1196,-2.1015,.0272;.5962,0,-.0631;.3142,2.1762,-.0307;.3143,-2.1761,-.0306;-2.2841,0,.0113;1.9804,0,-.127;2.6905,-1.2411,.0568;3.7674,-1.0658,-.0593;2.5232,-1.6934,1.0545;2.4003,-1.9853,-.7028;2.6905,1.2412,.0568;3.7674,1.0657,-.059;2.4004,1.9853,-.7029;2.523,1.6935,1.0544; 3.4732106 0.8196967 0.6695719 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= 537 537 537 537 537 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -408.097714387036 -408.148241674821 -0.050527287785 -408.304503621960 -0.156261947139 -408.304865171412 -0.000361549452 -408.304900817162 -0.000035645750 -408.304905154129 -0.000004336968 -408.304905518738 -0.000000364609 -408.304905626136 -0.000000107398 -408.304905666981 -0.000000040845 -408.304905693149 -0.000000026168 -408.304905699378 -0.000000006229 -408.304905700571 -0.000000001193 -408.304905700845 -0.000000000274 -408.304905700877 -0.000000000031 -408.304905700881 -0.000000000004 -408.304905701 15 0.7923 4.059189702519e+02 -1.951126915666e+03 6.348243683267e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572269066 LenY= 1571976926 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. 0.7923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C C C H C H C H H N N C H H H C H H H 11 1 1 13 13 13 1 13 1 13 1 1 14 14 13 1 1 1 13 1 1 1 0.01334 -0.00457 -0.00457 0.02230 0.02230 -0.02722 -0.00512 -0.02722 -0.00512 0.02449 0.00202 0.00202 -0.03062 0.01872 -0.00223 -0.00004 0.00306 0.00202 -0.00223 -0.00004 0.00202 0.00306 19.13175 -20.40849 -20.40811 25.06501 25.07339 -30.59720 -22.89751 -30.60105 -22.90421 27.53137 9.03396 9.03496 -9.89404 6.04955 -2.50702 -0.18649 13.68137 9.02099 -2.50621 -0.18685 9.02362 13.67878 6.82669 -7.28226 -7.28212 8.94382 8.94681 -10.91784 -8.17040 -10.91922 -8.17279 9.82388 3.22354 3.22390 -3.53044 2.15863 -0.89457 -0.06654 4.88185 3.21891 -0.89428 -0.06667 3.21985 4.88093 6.38167 -6.80754 -6.80741 8.36079 8.36358 -10.20613 -7.63779 -10.20741 -7.64002 9.18348 3.01340 3.01374 -3.30030 2.01791 -0.83625 -0.06221 4.56362 3.00908 -0.83598 -0.06233 3.00996 4.56275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.078792 -0.003343 -0.003342 -0.195341 -0.195402 0.088786 -0.010469 0.088796 -0.010472 -0.223601 0.008217 0.008218 -0.007928 -0.159588 0.002046 0.003519 0.000467 -0.000558 0.002046 0.003519 -0.000558 0.000466 -0.086744 0.004217 0.004217 -0.189056 -0.189118 0.076448 0.012319 0.076453 0.012322 -0.230218 -0.001684 -0.001684 -0.007571 -0.164185 0.004960 -0.001080 0.001523 0.003393 0.004960 -0.001080 0.003393 0.001524 0.165536 -0.000875 -0.000875 0.384397 0.384519 -0.165234 -0.001850 -0.165249 -0.001849 0.453819 -0.006533 -0.006534 0.015499 0.323773 -0.007006 -0.002439 -0.001990 -0.002835 -0.007006 -0.002439 -0.002835 -0.001990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000001 -0.013591 0.013591 -0.004639 0.004639 -0.007169 -0.020397 0.007173 0.020404 0.000000 -0.005658 0.005659 0.000000 0.000001 -0.006092 -0.003761 -0.003361 -0.003422 0.006092 0.003761 0.003422 0.003361 0.003299 -0.000012 -0.000014 0.015530 0.015528 -0.006356 0.000180 -0.006352 0.000180 0.014964 -0.000442 -0.000442 0.001974 -0.035338 -0.000114 0.000218 0.001621 -0.001060 -0.000114 0.000219 -0.001060 0.001621 0.000011 0.000284 -0.000285 -0.004203 0.004200 0.003461 0.000593 -0.003470 -0.000594 0.000016 0.000163 -0.000163 0.000000 -0.000007 0.000417 -0.000203 -0.002239 0.001313 -0.000417 0.000204 -0.001313 0.002239 1.0E-4 1.0 -0.0 0.9999 -1.0E-4 -0.0135 0.0135 0.0 0.9999 -0.0867 -0.0788 0.1656 -14.852 -13.498 28.35 -5.3 -4.816 10.116 -4.954 -4.502 9.457 1 B 11 0.7961 0.605 -0.0127 0.0193 -0.0044 0.9998 -0.6049 0.7962 0.0152 -0.0137 -9.0E-4 0.0145 -7.295 -0.467 7.762 -2.603 -0.167 2.77 -2.433 -0.156 2.589 2 H 1 0.7961 -0.605 -0.0126 0.0193 0.0045 0.9998 0.6049 0.7962 -0.0152 -0.0137 -9.0E-4 0.0145 -7.294 -0.468 7.762 -2.603 -0.167 2.77 -2.433 -0.156 2.589 3 H 1 0.8923 0.451 -0.0205 -0.4507 0.8925 0.0188 0.0268 -0.0075 0.9996 -0.198 -0.1868 0.3848 -26.575 -25.067 51.643 -9.483 -8.945 18.427 -8.865 -8.361 17.226 4 C 13 0.8923 -0.451 -0.0205 0.4507 0.8925 -0.0188 0.0268 0.0075 0.9996 -0.1981 -0.1869 0.385 -26.584 -25.075 51.659 -9.486 -8.947 18.433 -8.867 -8.364 17.232 5 C 13 0.0246 -0.0136 0.9996 0.4177 0.9086 0.0021 0.9083 -0.4175 -0.028 -0.1654 0.0732 0.0923 -22.2 9.817 12.383 -7.922 3.503 4.418 -7.405 3.275 4.13 6 C 13 0.8621 0.5062 -0.0221 0.0272 -0.0027 0.9996 -0.5059 0.8624 0.0161 -0.0224 -0.0018 0.0243 -11.978 -0.985 12.963 -4.274 -0.352 4.626 -3.995 -0.329 4.324 7 H 1 0.0246 0.0136 0.9996 -0.4177 0.9086 -0.0021 0.9082 0.4175 -0.028 -0.1655 0.0732 0.0923 -22.202 9.818 12.384 -7.922 3.503 4.419 -7.406 3.275 4.131 8 C 13 0.8621 -0.5062 -0.0221 0.0272 0.0027 0.9996 0.5059 0.8624 -0.0161 -0.0225 -0.0018 0.0243 -11.982 -0.985 12.967 -4.275 -0.351 4.627 -3.997 -0.329 4.325 9 H 1 0.0 1.0 -0.0 0.9998 -0.0 -0.0221 0.0221 0.0 0.9998 -0.2302 -0.2239 0.4541 -30.893 -30.05 60.943 -11.023 -10.722 21.746 -10.305 -10.023 20.328 10 C 13 0.0309 0.0026 0.9995 0.4127 0.9107 -0.0151 0.9103 -0.413 -0.0271 -0.0065 -0.0043 0.0108 -3.493 -2.268 5.761 -1.246 -0.809 2.056 -1.165 -0.757 1.922 11 H 1 0.0309 -0.0025 0.9995 -0.4128 0.9107 0.015 0.9103 0.4131 -0.0271 -0.0065 -0.0043 0.0108 -3.493 -2.269 5.762 -1.246 -0.809 2.056 -1.165 -0.757 1.922 12 H 1 0.9965 -5.0E-4 -0.0834 5.0E-4 1.0 -1.0E-4 0.0834 0.0 0.9965 -0.0081 -0.0076 0.0157 -0.312 -0.292 0.604 -0.111 -0.104 0.216 -0.104 -0.097 0.202 13 N 14 -1.0E-4 1.0 0.0 0.9974 1.0E-4 0.0725 -0.0725 -0.0 0.9974 -0.1642 -0.1622 0.3263 -6.332 -6.254 12.586 -2.26 -2.232 4.491 -2.112 -2.086 4.198 14 N 14 -0.0163 -0.043 0.9989 0.7852 0.6179 0.0395 -0.619 0.785 0.0237 -0.007 -0.0028 0.0098 -0.942 -0.37 1.312 -0.336 -0.132 0.468 -0.314 -0.123 0.438 15 C 13 0.4842 0.8699 0.0941 -0.0772 -0.0647 0.9949 0.8716 -0.489 0.0358 -0.0032 -0.0024 0.0056 -1.705 -1.303 3.008 -0.608 -0.465 1.073 -0.569 -0.435 1.003 16 H 1 0.0114 0.4441 0.8959 0.7987 0.535 -0.2753 -0.6016 0.7187 -0.3486 -0.0031 -0.0023 0.0054 -1.643 -1.25 2.893 -0.586 -0.446 1.032 -0.548 -0.417 0.965 17 H 1 0.3804 0.0132 0.9247 0.7806 0.5316 -0.3287 -0.4959 0.8469 0.192 -0.0033 -0.0024 0.0057 -1.735 -1.303 3.039 -0.619 -0.465 1.084 -0.579 -0.435 1.014 18 H 1 -0.0164 0.0431 0.9989 0.7852 -0.618 0.0395 0.619 0.785 -0.0237 -0.007 -0.0028 0.0098 -0.942 -0.37 1.312 -0.336 -0.132 0.468 -0.314 -0.123 0.438 19 C 13 -0.4842 0.8699 -0.0942 -0.0773 0.0647 0.9949 0.8716 0.489 0.0359 -0.0032 -0.0024 0.0056 -1.705 -1.303 3.008 -0.608 -0.465 1.073 -0.569 -0.435 1.003 20 H 1 0.3806 -0.0133 0.9246 0.7805 -0.5317 -0.3289 0.4959 0.8469 -0.192 -0.0033 -0.0024 0.0057 -1.735 -1.303 3.039 -0.619 -0.465 1.084 -0.579 -0.435 1.014 21 H 1 PT2171.800S Sat Oct 5 17:41:41 2024 -14.47627 -14.45965 -10.32615 -10.32164 -10.32163 -10.31945 -10.31944 -10.29129 -10.29129 -6.82589 -1.06473 -1.05073 -0.90207 -0.86769 -0.82862 -0.78850 -0.72431 -0.69959 -0.65839 -0.60833 -0.59624 -0.56464 -0.55660 -0.53175 -0.51957 -0.51511 -0.50607 -0.49676 -0.48088 -0.47091 -0.45567 -0.43450 -0.41724 -0.40064 -0.35711 -0.31760 -0.18564 0.05103 0.05993 0.10391 0.13139 0.13254 0.14652 0.15087 0.15183 0.16585 0.17855 0.18325 0.18798 0.18822 0.19742 0.20120 0.21063 0.22851 0.23229 0.23361 0.24892 0.26008 0.26240 0.28111 0.29336 0.29358 0.30306 0.31830 0.32264 0.33092 0.33949 0.35962 0.37487 0.37761 0.38067 0.38994 0.40339 0.40530 0.41064 0.42585 0.42896 0.43819 0.44793 0.47083 0.47766 0.47965 0.48322 0.48950 0.49591 0.49743 0.50600 0.50730 0.51670 0.52200 0.52294 0.53833 0.54446 0.55349 0.55431 0.56616 0.58007 0.59246 0.60902 0.61729 0.62325 0.63070 0.63155 0.66848 0.66998 0.70009 0.70846 0.71542 0.72215 0.72388 0.73092 0.73335 0.75207 0.77222 0.78148 0.79027 0.79411 0.81327 0.82599 0.84426 0.84929 0.85124 0.85709 0.87655 0.89308 0.89755 0.90394 0.93492 0.95371 0.95909 0.97780 0.97800 1.00061 1.00153 1.00872 1.01295 1.01848 1.02694 1.04225 1.05212 1.06053 1.06593 1.07141 1.09267 1.10504 1.13661 1.14050 1.14765 1.14848 1.15704 1.17129 1.20270 1.20774 1.21378 1.23224 1.24081 1.24967 1.27656 1.29969 1.31482 1.31909 1.32682 1.33334 1.34094 1.36421 1.36727 1.36807 1.40085 1.41635 1.41828 1.43122 1.43756 1.44543 1.46016 1.46988 1.48002 1.48164 1.49224 1.51030 1.53138 1.53230 1.54149 1.55129 1.57424 1.57509 1.58447 1.59304 1.60534 1.61503 1.63229 1.64433 1.64760 1.66978 1.67277 1.67606 1.70653 1.71142 1.72869 1.74721 1.78051 1.79845 1.80415 1.82295 1.85410 1.86427 1.88118 1.88304 1.91254 1.91479 1.93699 1.96840 1.97443 1.98838 2.02907 2.04233 2.05045 2.08571 2.11625 2.13329 2.13583 2.14186 2.15204 2.16006 2.17201 2.18646 2.21423 2.24339 2.26398 2.27820 2.31884 2.33241 2.34333 2.36106 2.36847 2.42740 2.46547 2.46826 2.49181 2.52213 2.54046 2.55290 2.56176 2.56224 2.61891 2.62289 2.64679 2.65382 2.69309 2.69505 2.73122 2.74791 2.75504 2.76137 2.76537 2.79790 2.82536 2.83873 2.85512 2.86263 2.88176 2.88988 2.89254 2.90545 2.92353 2.94829 2.95877 2.96418 2.97082 2.98304 3.01030 3.01213 3.03131 3.04731 3.05399 3.07975 3.08014 3.08554 3.10120 3.10323 3.11770 3.12191 3.14215 3.16077 3.16434 3.16625 3.18361 3.18662 3.20035 3.22264 3.23368 3.23962 3.24286 3.25469 3.26813 3.29407 3.30278 3.34266 3.35201 3.36300 3.36517 3.38530 3.39537 3.40918 3.42357 3.43589 3.44072 3.47063 3.47888 3.48033 3.48217 3.48626 3.49798 3.50675 3.52278 3.53259 3.56270 3.57617 3.57837 3.59284 3.60211 3.61078 3.63291 3.64785 3.64875 3.65498 3.68463 3.69620 3.69879 3.70843 3.71949 3.76521 3.76543 3.77920 3.80286 3.80798 3.82193 3.83025 3.83106 3.86155 3.86887 3.89140 3.90548 3.91010 3.92092 3.93629 3.95658 3.96173 3.97939 3.98379 3.99510 3.99920 4.01407 4.01628 4.02330 4.03325 4.04151 4.07564 4.08322 4.11712 4.12998 4.14174 4.15300 4.15610 4.19359 4.21041 4.21888 4.22760 4.22885 4.24162 4.25427 4.27256 4.28611 4.28973 4.30223 4.31438 4.34064 4.34362 4.34764 4.39575 4.41081 4.41822 4.42959 4.43720 4.45992 4.48940 4.49949 4.52580 4.54099 4.54122 4.57226 4.59310 4.59567 4.60327 4.61022 4.64621 4.68966 4.70135 4.72307 4.73298 4.75429 4.76534 4.77837 4.80107 4.82370 4.83104 4.83327 4.87372 4.91750 4.92124 4.96418 5.02104 5.03498 5.03990 5.04442 5.04952 5.06534 5.07395 5.08892 5.10641 5.11282 5.12501 5.13118 5.15985 5.16861 5.18738 5.19909 5.22807 5.23901 5.26699 5.27322 5.30027 5.31333 5.32373 5.35305 5.36798 5.37600 5.39430 5.40329 5.43549 5.44545 5.45164 5.47836 5.49757 5.50527 5.53447 5.54801 5.56182 5.58567 5.60946 5.63533 5.64640 5.69362 5.73039 5.73545 5.75293 5.75795 5.76329 5.80663 5.88721 5.98835 5.99900 6.10457 6.15949 6.18248 6.25787 6.29201 6.34440 6.80489 16.09636 23.00917 23.19861 23.23539 23.51520 23.65201 23.74942 23.79678 32.99300 33.23243 -14.47683 -14.45736 -10.32176 -10.32174 -10.32144 -10.31545 -10.31543 -10.29337 -10.29336 -6.82399 -1.05967 -1.04620 -0.89779 -0.86289 -0.82695 -0.78382 -0.72280 -0.69068 -0.65453 -0.60391 -0.59375 -0.55793 -0.55395 -0.52978 -0.51811 -0.51109 -0.49600 -0.49309 -0.47825 -0.47004 -0.45350 -0.43281 -0.39940 -0.39871 -0.34121 -0.29876 0.02031 0.06278 0.08413 0.10371 0.13140 0.13330 0.14711 0.15030 0.15290 0.16703 0.17981 0.18670 0.18791 0.19727 0.20115 0.20628 0.21051 0.23034 0.23311 0.23600 0.24932 0.26270 0.28018 0.28170 0.29323 0.29824 0.30544 0.32073 0.32546 0.33392 0.34099 0.35974 0.37873 0.37896 0.38355 0.39117 0.40726 0.40847 0.41147 0.42977 0.43004 0.44048 0.45290 0.47321 0.47982 0.48269 0.48526 0.49039 0.49795 0.49997 0.50658 0.50874 0.51771 0.52538 0.52730 0.53882 0.54601 0.55379 0.55552 0.56694 0.58154 0.59393 0.60984 0.61926 0.62586 0.63305 0.63499 0.66916 0.67091 0.70058 0.70913 0.71723 0.72390 0.72418 0.73217 0.73839 0.75425 0.77310 0.78310 0.79423 0.79572 0.81269 0.82893 0.84734 0.84987 0.85439 0.85924 0.87792 0.89440 0.89788 0.90833 0.93627 0.95604 0.96028 0.97944 0.98069 1.00133 1.00233 1.01052 1.01355 1.02135 1.03036 1.04344 1.05280 1.06037 1.06839 1.07334 1.09367 1.10707 1.14039 1.14362 1.14907 1.15039 1.15835 1.17268 1.20605 1.20879 1.21489 1.23353 1.24209 1.25090 1.27792 1.30124 1.31634 1.32341 1.32716 1.33428 1.34406 1.36627 1.36906 1.36932 1.40429 1.42032 1.42073 1.43265 1.43838 1.45053 1.46101 1.47330 1.48433 1.48607 1.49797 1.51146 1.53267 1.53590 1.54256 1.55220 1.57555 1.58170 1.58827 1.59312 1.61192 1.61786 1.63811 1.64471 1.64937 1.67316 1.67588 1.67765 1.71409 1.71848 1.73720 1.75025 1.78382 1.80106 1.80656 1.82361 1.86109 1.86898 1.88511 1.88698 1.91424 1.91717 1.94185 1.96961 1.98837 1.99093 2.03336 2.04734 2.05369 2.09048 2.12886 2.13816 2.13820 2.14973 2.16366 2.17198 2.17563 2.19558 2.21693 2.24719 2.26682 2.28363 2.32656 2.33385 2.34943 2.37196 2.37287 2.43149 2.46834 2.47280 2.49337 2.52870 2.54397 2.55938 2.56385 2.56642 2.62240 2.62580 2.64858 2.65768 2.69398 2.69825 2.73712 2.75195 2.75964 2.76687 2.76935 2.80117 2.82870 2.84075 2.85681 2.86368 2.88251 2.89142 2.89376 2.91118 2.92442 2.94949 2.96045 2.96744 2.97250 2.98424 3.01429 3.01451 3.03390 3.05226 3.05922 3.08371 3.08447 3.08751 3.10268 3.10517 3.12164 3.12423 3.14690 3.16527 3.16782 3.17123 3.18682 3.19095 3.20400 3.22539 3.23928 3.24532 3.24628 3.25645 3.27374 3.29715 3.30411 3.34712 3.35506 3.36712 3.36876 3.38794 3.39600 3.41102 3.42520 3.43971 3.44497 3.47399 3.47960 3.48425 3.48517 3.48875 3.50015 3.50894 3.52615 3.54042 3.56481 3.57721 3.58083 3.59468 3.60305 3.61336 3.63437 3.65097 3.65145 3.65758 3.68620 3.69944 3.70009 3.70955 3.72073 3.76700 3.76769 3.78017 3.80555 3.80874 3.82402 3.83335 3.83616 3.86360 3.87085 3.89368 3.90738 3.91166 3.92257 3.93736 3.95733 3.96294 3.98021 3.98484 3.99673 4.00057 4.01517 4.01711 4.02597 4.03394 4.04308 4.07613 4.08460 4.11841 4.13098 4.14284 4.15437 4.15697 4.19486 4.21189 4.22046 4.22877 4.22963 4.24263 4.25503 4.27467 4.28766 4.29203 4.30290 4.31597 4.34168 4.34624 4.34876 4.39708 4.41429 4.42217 4.43028 4.43918 4.46301 4.49069 4.50355 4.52652 4.54267 4.54323 4.57370 4.59414 4.59787 4.60586 4.61097 4.64731 4.69513 4.70198 4.72456 4.73485 4.75510 4.76642 4.78043 4.80366 4.82514 4.83243 4.83437 4.87623 4.91965 4.92389 4.96693 5.02297 5.03672 5.04066 5.04682 5.05097 5.06751 5.07483 5.09112 5.10692 5.11426 5.12721 5.13154 5.16100 5.17076 5.18857 5.20174 5.23017 5.24190 5.26867 5.27457 5.30255 5.31466 5.32688 5.35493 5.36971 5.37910 5.39536 5.40555 5.43752 5.44620 5.45351 5.47963 5.49914 5.50663 5.53723 5.54933 5.56413 5.58886 5.61343 5.63779 5.64706 5.69550 5.73223 5.73658 5.75465 5.76017 5.76643 5.80693 5.88906 5.98986 6.00068 6.10631 6.16172 6.18520 6.26024 6.29364 6.34550 6.80614 16.10133 23.01045 23.20505 23.23490 23.51899 23.65257 23.75146 23.79666 32.99248 33.23496 2-A. 4.0271 0.0001 0.1500 4.0299 -65.5302 -56.1029 -65.4283 -0.0001 0.3602 0.0001 -3.1764 6.2510 -3.0745 -0.0001 0.3602 0.0001 98.8011 0.0004 0.2930 10.2332 -0.0003 -0.3707 9.2314 0.0003 -1.0172 0.0001 -2077.4102 -470.3412 -89.5825 -0.0010 0.0030 -0.0000 0.0001 1.5871 0.0001 -393.0618 -345.2789 -104.0023 0.0018 -2.1707 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-10-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-408.3049057 S2=0.792297 S2-1=0. S2A=0.751223 RMSD=3.663e-09 Dipole=1.5751049,-0.0302887,-0.1787148 Quadrupole=-2.3406928,0.1233649,2.2173278,-0.5428206,0.2956659,-3.2687576 PG=C01 [X(C7H12B1N2)] 0 -2.5321383838 0.6572773762 0.049902345 0 -3.0166539806 0.0155541205 0.9495581165 0 -3.1863671442 1.2696315063 -0.7581525694 0 -0.2725258167 0.0092358812 0.8228775754 0 -0.4615522173 1.4062587409 -1.0793046766 0 1.0895304951 0.041987231 0.7310590407 0 -0.7840443901 -0.558624519 1.5988530662 0 0.8980251269 1.4574241203 -1.196267683 0 -1.119599296 1.9213184444 -1.7778286059 0 1.7565863607 0.7840314703 -0.2832176243 0 1.6481249795 -0.5292354441 1.4717384028 0 1.3007076593 2.0387863126 -2.0250050102 0 -1.1149046318 0.6923804954 -0.0651697972 0 3.1378358497 0.8507783703 -0.3714437066 0 3.7376331834 1.4425572813 -1.5412760877 0 4.8292282385 1.4446033606 -1.4299430022 0 3.4902355923 0.9021747758 -2.4764728957 0 3.4232776843 2.4917104846 -1.6657652873 0 3.9357977817 -0.0221640909 0.4530195438 0 4.9993789104 0.1866928618 0.2823296339 0 3.7404078238 0.1489241571 1.5242768917 0 3.7604232148 -1.0962287067 0.2446110602