Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 24-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 38 39 199 (5D, 7F) def2SVP 54 54 C1[X(C7H9BN3)] C1[X(C7H9BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 136.906 0 2 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.9126,2.4772,.0011;.8586,3.2416,.2287;2.9119,2.8339,-.1451;.8758,4.3105,.2946;.0164,1.0056,0;-.405,2.4348,.4281;-.7271,2.3754,1.3729;1.5667,1.0049,.0023;1.8589,.5,.8145;-.937,-.2008,-.3634;-1.3587,-.4062,-1.6263;-1.3623,-1.0672,.5767;-2.207,-1.4649,-1.9988;-.9954,.3183,-2.3769;-2.2109,-2.1555,.3028;-1.0017,-.8756,1.6032;-2.6379,-2.3529,-1.0115;-2.5192,-1.5841,-3.0441;-2.5259,-2.8299,1.1091;-3.3005,-3.1927,-1.2648; /usr/local/CompChem/Gaussian/g16/g16 Output=73.log chk=73.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 12 12 1 1 11 14 1 14 1 14 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 3 2 1 2 1 2 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 5 5 5 6 8 10 10 11 11 12 12 13 13 15 15 17 2 3 8 4 6 6 8 10 7 9 11 12 13 14 15 16 17 18 17 19 20 1.3218 1.0711 1.5123 1.0711 1.5123 1.5503 1.5503 1.58 1.0 1.0 1.3472 1.3474 1.4069 1.1046 1.407 1.1047 1.3961 1.0974 1.396 1.0974 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 1 4 6 6 8 2 2 5 1 1 5 5 5 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 1 1 2 2 2 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 3 8 8 4 6 6 8 10 10 5 7 7 5 9 9 11 12 12 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 125.0922 112.3625 122.5274 125.0923 112.3625 122.5274 105.7715 127.1142 127.1142 103.1958 115.1751 107.0741 103.1958 115.1751 107.0741 121.3947 121.3947 117.2105 123.4828 115.72 120.7972 123.4969 115.7097 120.7935 118.5252 120.3635 121.1114 118.5054 120.3618 121.1328 118.7792 120.5988 120.6219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 3 8 8 2 2 3 3 1 1 4 4 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 2 8 8 8 8 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 4 6 4 6 5 9 5 9 5 7 5 7 2 7 2 7 1 9 1 9 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 20 -0.0001 -178.4908 178.4908 0.0 10.8483 -105.4748 -170.6163 73.0606 -10.8483 105.4748 170.6164 -73.0605 16.7654 -105.1782 -163.2346 74.8218 -16.7654 105.1782 163.2346 -74.8218 89.9987 -90.0013 -90.0013 89.9987 179.999 0.0016 -0.001 -179.9985 179.9933 0.0045 -0.0067 -179.9955 0.01 179.9941 -179.9926 -0.0086 0.0051 -179.9962 179.9933 -0.008 -0.0113 -179.9425 -179.9952 0.0736 0.0043 179.9354 -179.9944 -0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 199 A 338 210 534.3504536389 20 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 25 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00426 0.00447 0.00652 0.01259 0.01690 0.01913 0.02059 0.02082 0.02097 0.02119 0.02144 0.02154 0.02189 0.02283 0.03986 0.04969 0.13057 0.15862 0.15907 0.15989 0.16000 0.16002 0.16046 0.16171 0.16684 0.21158 0.22005 0.22044 0.23558 0.24431 0.24845 0.25480 0.27038 0.28377 0.29922 0.33115 0.33284 0.33430 0.33798 0.33982 0.34092 0.37088 0.37125 0.41057 0.43252 0.44088 0.45956 0.47611 0.47898 0.48595 0.52077 0.54673 0.60989 -3.70948859e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.55463 2.05418 2.63806 2.05418 2.63803 2.70653 2.70650 2.74386 1.90456 1.90456 2.64874 2.64881 2.57878 2.05929 2.57876 2.05930 2.67830 2.06330 2.67834 2.06330 2.05822 2.24426 1.90503 2.13390 2.24424 1.90501 2.13394 1.82711 2.22799 2.22809 1.89382 2.11406 2.27251 1.89380 2.11389 2.27269 2.12115 2.12094 2.04110 2.12958 2.02420 2.12902 2.12958 2.02413 2.12909 2.11477 2.06190 2.10649 2.11476 2.06193 2.10647 2.03658 2.12331 2.12329 -0.00919 3.13472 3.13464 -0.00464 0.00377 3.07272 -3.13576 -0.06681 0.00373 3.07280 -3.13572 -0.06665 -0.00135 -3.06164 3.14021 0.07991 -0.00141 -3.06155 3.14023 0.08009 0.23938 -2.90285 -2.90226 0.23869 3.14059 0.02798 -0.00040 -3.11300 -3.13999 0.03080 0.00099 -3.11141 -0.00043 -3.13426 3.11044 -0.02339 -0.00076 -3.13428 3.10989 -0.02363 0.00067 -3.14115 3.13430 -0.00752 -0.00009 -3.14145 3.13323 -0.00813 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00009 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00006 0.00013 -0.00003 0.00008 -0.00002 0.00012 0.00001 -0.00004 0.00009 -0.00018 -0.00005 0.00009 -0.00006 0.00010 -0.00005 -0.00010 0.00002 -0.00011 0.00002 -0.00054 -0.00030 -0.00054 -0.00029 0.00062 0.00066 0.00038 0.00043 -0.00062 -0.00071 -0.00038 -0.00047 -0.00009 -0.00003 -0.00013 -0.00008 0.00009 -0.00002 0.00018 0.00007 -0.00022 -0.00005 -0.00027 -0.00010 0.00022 0.00005 0.00033 0.00016 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00004 0.00004 -0.00000 0.00008 -0.00008 -0.00005 0.00003 0.00002 -0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00009 -0.00002 -0.00006 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00009 0.00002 -0.00005 0.00003 -0.00002 0.00006 0.00005 0.00006 0.00002 0.00003 0.00030 0.00042 0.00034 0.00046 0.00020 0.00028 0.00008 0.00017 -0.00021 -0.00012 -0.00009 -0.00001 -0.00002 0.00002 -0.00011 -0.00007 0.00003 0.00003 -0.00006 -0.00006 -0.00005 -0.00004 -0.00008 -0.00008 0.00004 0.00004 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00007 -0.00002 0.00005 -0.00007 0.00011 -0.00001 -0.00001 0.00005 -0.00010 -0.00004 0.00004 -0.00002 0.00008 0.00001 -0.00005 0.00008 -0.00009 0.00005 -0.00025 0.00012 -0.00020 0.00017 0.00082 0.00095 0.00047 0.00059 -0.00082 -0.00083 -0.00047 -0.00048 -0.00011 -0.00002 -0.00024 -0.00015 0.00011 0.00001 0.00012 0.00001 -0.00026 -0.00009 -0.00036 -0.00018 0.00026 0.00009 0.00037 0.00019 2.55463 2.05419 2.63807 2.05419 2.63804 2.70654 2.70652 2.74387 1.90456 1.90457 2.64879 2.64884 2.57877 2.05929 2.57874 2.05929 2.67829 2.06330 2.67833 2.06330 2.05822 2.24428 1.90503 2.13387 2.24425 1.90502 2.13391 1.82712 2.22798 2.22808 1.89380 2.11403 2.27256 1.89378 2.11389 2.27270 2.12111 2.12099 2.04109 2.12957 2.02418 2.12906 2.12958 2.02411 2.12911 2.11478 2.06188 2.10649 2.11477 2.06191 2.10648 2.03659 2.12332 2.12328 -0.00918 3.13464 3.13471 -0.00466 0.00381 3.07265 -3.13566 -0.06682 0.00371 3.07285 -3.13582 -0.06669 -0.00131 -3.06167 3.14028 0.07992 -0.00146 -3.06146 3.14014 0.08013 0.23913 -2.90273 -2.90246 0.23886 3.14141 0.02892 0.00007 -3.11241 -3.14081 0.02997 0.00052 -3.11189 -0.00054 -3.13428 3.11020 -0.02354 -0.00064 -3.13427 3.11001 -0.02362 0.00041 -3.14124 3.13395 -0.00770 0.00017 -3.14137 3.13360 -0.00794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001535 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.850155e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 5 5 5 6 8 10 10 11 11 12 12 13 13 15 15 17 2 3 8 4 6 6 8 10 7 9 11 12 13 14 15 16 17 18 17 19 20 1.3519 1.087 1.396 1.087 1.396 1.4322 1.4322 1.452 1.0078 1.0078 1.4017 1.4017 1.3646 1.0897 1.3646 1.0897 1.4173 1.0918 1.4173 1.0918 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 6 6 8 2 2 5 1 1 5 5 5 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 1 1 2 2 2 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 3 8 8 4 6 6 8 10 10 5 7 7 5 9 9 11 12 12 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 128.5865 109.15 122.2634 128.5854 109.149 122.2655 104.6857 127.6542 127.6602 108.5078 121.1268 130.2052 108.5069 121.117 130.2153 121.5328 121.5211 116.9461 122.0162 115.9784 121.9838 122.0161 115.9739 121.9881 121.1674 118.138 120.6932 121.1666 118.1397 120.692 116.6876 121.6569 121.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 8 8 2 2 3 3 1 1 4 4 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 2 8 8 8 8 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 4 6 4 6 5 9 5 9 5 7 5 7 2 7 2 7 1 9 1 9 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 -0.5264 179.6064 179.6015 -0.2658 0.2157 176.0539 -179.6661 -3.8279 0.2135 176.0585 -179.6638 -3.8188 -0.0772 -175.4191 179.9205 4.5786 -0.0806 -175.4137 179.9217 4.5886 13.7154 -166.3213 -166.2874 13.6759 179.9423 1.603 -0.0227 -178.3619 -179.9082 1.7645 0.0567 -178.2705 -0.0247 -179.5799 178.2152 -1.34 -0.0434 -179.5811 178.1836 -1.3541 0.0385 -179.9746 179.5824 -0.4307 -0.005 -179.992 179.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0099903737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.9126,2.4772,.0011;.8586,3.2416,.2287;2.9119,2.8339,-.1451;.8758,4.3105,.2946;.0164,1.0056,0;-.405,2.4349,.4281;-.7271,2.3754,1.3729;1.5667,1.0049,.0023;1.8589,.5,.8145;-.937,-.2008,-.3634;-1.3587,-.4062,-1.6263;-1.3623,-1.0672,.5767;-2.207,-1.4649,-1.9988;-.9954,.3183,-2.3769;-2.2109,-2.1555,.3028;-1.0017,-.8756,1.6032;-2.6379,-2.3529,-1.0115;-2.5192,-1.5841,-3.0441;-2.5259,-2.8299,1.1091;-3.3005,-3.1927,-1.2648; 0.000000 1.321771 0.000000 1.071112 2.126544 0.000000 2.126544 1.071112 2.553323 0.000000 2.400232 2.400232 3.427511 3.427511 0.000000 2.356973 1.512340 3.389649 2.275190 1.550319 0.000000 2.976601 2.138652 3.969504 2.734388 2.076984 1.000000 0.000000 1.512340 2.356973 2.275190 3.389649 1.550319 2.472554 3.003025 0.000000 2.138652 2.976602 2.734389 3.969504 2.076984 3.003025 3.242865 1.000000 0.000000 3.927402 3.927402 4.906232 4.906232 1.580000 2.802852 3.113761 2.802852 3.113761 0.000000 4.654433 4.654426 5.561525 5.561513 2.555201 3.633401 4.139025 3.633418 4.139045 1.347205 0.000000 4.859919 4.859925 5.831677 5.831688 2.555368 3.633561 3.590077 3.633544 3.590054 1.347401 2.300113 0.000000 6.042433 6.042431 6.936833 6.936831 3.878457 4.934112 5.320428 4.934115 5.320431 2.426016 1.406878 2.739590 0.000000 4.332649 4.332643 5.155213 5.155203 2.673119 3.563150 4.285371 3.563164 4.285385 2.080062 1.104584 3.282962 2.188772 0.000000 6.209319 6.209295 7.165031 7.164991 3.878782 4.934375 4.886263 4.934430 4.886336 2.426422 2.740030 1.406963 2.402983 3.844129 0.000000 4.722412 4.722403 5.668653 5.668639 2.673146 3.563139 3.270664 3.563161 3.270696 2.080179 3.282919 1.104658 3.843758 4.155236 2.188871 0.000000 6.712876 6.712842 7.645581 7.645523 4.398686 5.475509 5.629718 5.475587 5.629817 2.818686 2.409202 2.408938 1.396081 3.420149 1.395977 3.419984 0.000000 6.738608 6.738583 7.577669 7.577626 4.733177 5.716497 6.196752 5.716551 6.196818 3.406365 2.178195 3.836212 1.097428 2.527158 3.409309 4.939872 2.176390 0.000000 7.006704 7.006677 7.951260 7.951214 4.733404 5.716667 5.513699 5.716730 5.513784 3.406721 3.836649 2.178261 3.409470 4.940239 1.097436 2.527197 2.176527 4.336101 0.000000 7.805546 7.805679 8.727430 8.727660 5.497950 6.551278 6.677105 6.550981 6.676723 3.917950 3.415557 3.415524 2.172506 4.344794 2.172657 4.344956 1.099264 2.522686 2.523319 0.000000 C7H9BN3(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 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:-3.2948,.2083,.6609;-3.2948,.2083,-.6609;-4.1472,.412,1.2766;-4.1472,.4119,-1.2767;-1.0091,-.1078,0;-1.9435,-.1524,-1.2363;-1.8771,-1.0729,-1.6214;-1.9435,-.1524,1.2363;-1.8771,-1.0728,1.6215;.5691,-.0324,0;1.2153,1.1497,0;1.3251,-1.1478,.0001;2.6172,1.268,0;.572,2.0477,0;2.732,-1.1323,-.0001;.77,-2.1029,0;3.3846,.1018,-.0001;3.0903,2.2582,-.0001;3.2971,-2.073,-.0001;4.4826,.1545,.0008; 3.3466705 0.5772635 0.5598271 -14.47521 -14.45545 -14.45537 -10.33766 -10.33672 -10.32474 -10.32369 -10.29390 -10.29188 -10.26854 -6.95132 -1.06212 -1.01919 -0.93699 -0.88337 -0.84268 -0.82544 -0.71844 -0.71316 -0.66497 -0.64872 -0.63320 -0.56534 -0.56051 -0.54636 -0.53870 -0.53529 -0.51535 -0.50550 -0.49999 -0.46449 -0.43808 -0.43281 -0.42167 -0.37691 -0.34450 -0.33936 -0.32451 -0.16936 0.04391 0.06522 0.08494 0.09975 0.15810 0.17086 0.17544 0.18483 0.19850 0.20314 0.20505 0.21416 0.23134 0.24384 0.25652 0.28305 0.30188 0.35503 0.36317 0.36395 0.38203 0.38316 0.41041 0.41875 0.43614 0.46305 0.47236 0.50028 0.50423 0.51212 0.51552 0.53807 0.56853 0.57156 0.57425 0.58269 0.58782 0.59137 0.62260 0.62718 0.65750 0.66292 0.67790 0.68694 0.71169 0.72099 0.72784 0.73712 0.75525 0.75607 0.75980 0.76763 0.79564 0.80628 0.82625 0.83833 0.84125 0.87359 0.87554 0.89245 0.92053 0.92613 0.96702 0.97130 1.03178 1.03429 1.08060 1.08724 1.10918 1.15796 1.16144 1.18315 1.19817 1.20583 1.24972 1.27114 1.32616 1.32666 1.33119 1.35768 1.36428 1.37607 1.38331 1.43402 1.43892 1.45017 1.47777 1.56580 1.58518 1.64279 1.65561 1.72601 1.74105 1.74421 1.74933 1.78191 1.79117 1.81825 1.81901 1.83675 1.83964 1.84852 1.86744 1.87987 1.88172 1.88187 1.90013 2.00134 2.01350 2.02692 2.03203 2.05037 2.06484 2.06747 2.06964 2.08038 2.09624 2.11771 2.16615 2.20367 2.23123 2.28846 2.30273 2.30980 2.32905 2.33281 2.37699 2.39391 2.43020 2.49709 2.52769 2.52907 2.54506 2.55725 2.61590 2.68628 2.69962 2.71902 2.76018 2.77633 2.79252 2.80327 2.81195 2.81758 2.84267 2.87293 2.90185 2.93631 2.96303 2.99040 3.05517 3.09273 3.21201 3.21279 3.22024 3.34222 3.36108 3.39062 3.42095 3.73425 -14.47003 -14.45529 -14.45521 -10.33765 -10.33671 -10.32108 -10.32025 -10.29578 -10.29357 -10.26257 -6.95150 -1.05073 -1.01859 -0.93661 -0.87577 -0.83482 -0.82510 -0.71699 -0.69744 -0.66466 -0.64563 -0.63206 -0.56202 -0.55514 -0.54454 -0.53658 -0.53222 -0.50178 -0.49801 -0.49763 -0.45555 -0.43797 -0.43011 -0.41749 -0.34641 -0.34278 -0.32434 -0.31662 0.04429 0.06028 0.07122 0.08637 0.10099 0.15874 0.17123 0.17641 0.18556 0.20080 0.20557 0.21460 0.23327 0.23484 0.24541 0.26028 0.28636 0.30242 0.35972 0.36485 0.36533 0.38388 0.38891 0.41313 0.41968 0.43769 0.46465 0.47342 0.50146 0.50529 0.51595 0.51709 0.53892 0.56950 0.57366 0.57921 0.58699 0.59259 0.59940 0.62785 0.62981 0.66238 0.66721 0.67591 0.70196 0.71253 0.72385 0.73073 0.73879 0.75786 0.75806 0.76131 0.77253 0.79917 0.80594 0.82746 0.84213 0.84522 0.87575 0.87608 0.89538 0.92308 0.92741 0.96756 0.97197 1.03275 1.05161 1.08299 1.09034 1.11070 1.15809 1.16312 1.18439 1.19946 1.20874 1.25105 1.27393 1.32682 1.33193 1.33593 1.35924 1.37453 1.37705 1.39278 1.43506 1.44832 1.45144 1.48452 1.56705 1.58739 1.64326 1.65591 1.72618 1.74201 1.74667 1.75014 1.78579 1.79206 1.81898 1.82246 1.83744 1.84155 1.85339 1.86833 1.87927 1.89071 1.89274 1.90239 2.00602 2.01647 2.03154 2.03689 2.05276 2.06827 2.06989 2.07404 2.08212 2.09642 2.12805 2.17064 2.20298 2.23586 2.28917 2.30328 2.31003 2.32992 2.34768 2.37941 2.40140 2.43430 2.51200 2.53049 2.53257 2.54685 2.56454 2.62215 2.68925 2.70932 2.72068 2.76180 2.77906 2.79382 2.80478 2.81403 2.82510 2.84602 2.88763 2.90549 2.93739 2.96404 2.99209 3.06786 3.09652 3.21330 3.21415 3.22503 3.34297 3.36135 3.39480 3.42109 3.73781 2-A. -3.0368 -1.8832 0.0006 3.5733 -57.8185 -58.6935 -69.0249 2.6030 0.0033 -0.0001 4.0271 3.1521 -7.1792 2.6030 0.0033 -0.0001 -43.2753 -4.8193 0.0014 2.6799 -0.0425 0.0156 -14.9412 -8.7069 -0.0010 0.0003 -2060.1206 -302.7364 -238.4994 -22.2222 0.0755 14.4857 -0.0007 0.0040 -0.0003 -413.1321 -419.8341 -92.4271 0.0018 -0.0016 13.4225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.7096,2.3025,.7698;.9402,3.1007,-.0039;2.6095,2.5582,1.3233;1.0641,4.1588,-.2201;.0033,1.0057,-.0524;-.1132,2.3509,-.5301;-.8326,2.7831,-1.0881;1.174,1.0134,.7726;1.6406,.2565,1.2472;-.8715,-.1168,-.3406;-1.813,-.065,-1.3778;-.8127,-1.3021,.4052;-2.6392,-1.1144,-1.6579;-1.8264,.8529,-1.9649;-1.6286,-2.3638,.1419;-.0958,-1.3145,1.2258;-2.5813,-2.3145,-.9063;-3.3443,-1.0081,-2.4847;-1.5337,-3.2537,.7674;-3.2365,-3.1571,-1.1232; 0.000000 1.351853 0.000000 1.087026 2.200494 0.000000 2.200483 1.087026 2.707794 0.000000 2.295503 2.295516 3.330979 3.331002 0.000000 2.239276 1.395983 3.300142 2.179581 1.432233 0.000000 3.185135 2.102169 4.208700 2.498617 2.220507 1.007848 0.000000 1.396001 2.239304 2.179576 3.300164 1.432216 2.267728 3.258895 0.000000 2.102088 3.185110 2.498456 4.208650 2.220580 3.258922 4.237181 1.007850 0.000000 3.707868 3.707849 4.694884 4.694861 1.451990 2.588510 2.994971 2.588560 2.995216 0.000000 4.756638 4.414684 5.808220 5.240056 2.490312 3.073176 3.026076 3.835207 4.349819 1.401653 0.000000 4.414549 4.756562 5.239885 5.808164 2.490201 3.835161 4.349684 3.072994 3.026029 1.401689 2.389553 0.000000 6.039913 5.771891 7.065701 6.602090 3.748960 4.434025 4.333491 4.997474 5.351211 2.419702 1.364631 2.761851 0.000000 4.699219 4.068429 5.779028 4.725230 2.651120 2.690274 2.341414 4.064671 4.763709 2.119022 1.089727 3.359921 2.150597 0.000000 5.771678 6.039939 6.601765 7.065813 3.748879 4.997626 5.351417 4.433672 4.333051 2.419722 2.761861 1.364619 2.412856 3.850337 0.000000 4.068250 4.698931 4.725082 5.778701 2.650879 4.064339 4.763206 2.690167 2.341747 2.119008 3.359870 1.089733 3.850313 4.227704 2.150635 0.000000 6.522105 6.522269 7.460484 7.460783 4.293329 5.291410 5.392338 5.291072 5.391845 2.841340 2.423401 2.423401 1.417295 3.423923 1.417316 3.423955 0.000000 6.862476 6.433793 7.916267 7.159519 4.601904 5.054034 4.757375 5.925471 6.354192 3.392070 2.111796 3.853227 1.091849 2.457149 3.417771 4.941165 2.186468 0.000000 6.433551 6.862478 7.159149 7.916350 4.601806 5.925592 6.354369 5.053655 4.756888 3.392106 3.853234 2.111804 3.417758 4.941191 1.091849 2.457241 2.186475 4.347147 0.000000 7.606220 7.606429 8.533811 8.534196 5.382494 6.359598 6.408299 6.359181 6.407640 3.930505 3.413501 3.413492 2.194387 4.333225 2.194393 4.333260 1.089165 2.546284 2.546266 0.000000 C7H9BN3(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 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:-3.1734,-.669,.0973;-3.1735,.6689,-.0963;-4.023,-1.3395,.1984;-4.0233,1.3393,-.1969;-.9797,0,-.0003;-1.8548,1.1226,-.1593;-1.645,2.088,-.3584;-1.8546,-1.1226,.1593;-1.6447,-2.0881,.3584;.4723,.0002,-.0008;1.2052,1.1891,.1163;1.2052,-1.1889,-.1177;2.5698,1.2006,.1181;.6202,2.1009,.2341;2.5697,-1.2007,-.1176;.62,-2.1004,-.2372;3.3136,-.0001,.001;3.0765,2.1624,.2198;3.0764,-2.1625,-.2193;4.4028,-.0003,.0019; 3.4278442 0.6681042 0.5617922 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= 20 MxSgA2= 20. 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= 210 209 209 209 210 MxSgAt= 20 MxSgA2= 20. 1 0.7812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C H H B N H N H N C C C H C H C H H H 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 0.00008 0.00008 0.00014 0.00014 -0.01067 0.01206 -0.00009 0.01207 -0.00009 0.07366 0.04338 0.04688 -0.04527 -0.00464 -0.04863 -0.00489 0.08743 0.00136 0.00160 -0.00755 0.09424 0.09409 0.64082 0.64071 -15.31139 3.89740 -0.40812 3.89833 -0.40812 23.79939 48.76921 52.69746 -50.89585 -20.74255 -54.67051 -21.87113 98.28827 6.07986 7.15779 -33.76210 0.03363 0.03357 0.22866 0.22862 -5.46349 1.39069 -0.14563 1.39102 -0.14563 8.49222 17.40207 18.80376 -18.16090 -7.40146 -19.50780 -7.80416 35.07170 2.16945 2.55408 -12.04716 0.03144 0.03138 0.21375 0.21372 -5.10733 1.30003 -0.13613 1.30034 -0.13614 7.93862 16.26766 17.57798 -16.97703 -6.91897 -18.23612 -7.29543 32.78544 2.02802 2.38758 -11.26182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.002032 0.002033 0.001457 0.001457 0.014176 0.008111 0.002474 0.008111 0.002474 -0.339236 -0.165334 -0.175489 0.062487 -0.007242 0.069810 -0.012264 -0.257308 0.005784 0.005896 0.037576 -0.000585 -0.000586 -0.000808 -0.000808 -0.011608 -0.008303 -0.001280 -0.008304 -0.001280 -0.344870 -0.156493 -0.166003 0.052216 0.011336 0.061894 0.015956 -0.280726 0.000302 0.000357 -0.037928 -0.001447 -0.001447 -0.000648 -0.000648 -0.002568 0.000192 -0.001194 0.000193 -0.001194 0.684106 0.321827 0.341492 -0.114703 -0.004094 -0.131704 -0.003692 0.538034 -0.006085 -0.006253 0.000352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.001457 -0.001457 -0.000215 -0.000215 0.001825 0.001715 0.001709 0.001712 0.001709 0.000530 0.000697 -0.000958 -0.006333 -0.022243 0.007635 0.021144 0.001034 -0.001388 0.002933 0.003724 -0.000093 0.000093 -0.000599 0.000599 -0.000001 0.011980 0.002916 -0.011981 -0.002917 0.000009 0.000043 0.000087 -0.000025 0.000002 -0.000013 0.000004 -0.000438 0.000000 -0.000001 0.000035 -0.000838 0.000837 -0.000020 0.000020 0.000000 0.001135 0.001636 -0.001133 -0.001636 0.000032 0.000031 -0.000015 0.000017 0.000000 -0.000021 0.000001 -0.000044 0.000005 -0.000004 0.000000 0.2306 0.6149 0.7541 0.3549 0.6685 -0.6536 0.906 -0.4183 0.0641 -0.0022 -5.0E-4 0.0027 -0.29 -0.072 0.362 -0.103 -0.026 0.129 -0.097 -0.024 0.121 1 C 13 -0.2306 -0.6151 0.754 0.3547 0.6684 0.6538 0.9061 -0.4182 -0.064 -0.0022 -5.0E-4 0.0027 -0.29 -0.072 0.362 -0.103 -0.026 0.129 -0.097 -0.024 0.121 2 C 13 0.2281 0.7459 0.6257 0.1365 -0.6608 0.738 0.964 -0.0829 -0.2526 -9.0E-4 -7.0E-4 0.0016 -0.475 -0.396 0.871 -0.17 -0.141 0.311 -0.158 -0.132 0.29 3 H 1 0.2281 0.746 -0.6257 -0.1365 0.6608 0.7381 0.964 -0.0829 0.2525 -9.0E-4 -7.0E-4 0.0016 -0.475 -0.396 0.871 -0.169 -0.141 0.311 -0.158 -0.132 0.29 4 H 1 -0.0703 0.9975 -0.0 1.0E-4 0.0 1.0 0.9975 0.0703 -1.0E-4 -0.0117 -0.0026 0.0143 -2.009 -0.44 2.449 -0.717 -0.157 0.874 -0.67 -0.147 0.817 5 B 11 -0.4552 0.7148 0.5309 0.3741 0.6946 -0.6145 0.808 0.0811 0.5836 -0.0086 -0.0084 0.0169 -0.33 -0.323 0.653 -0.118 -0.115 0.233 -0.11 -0.108 0.218 6 N 14 -0.2912 -0.4684 0.8342 -0.5134 0.8122 0.2769 0.8072 0.3477 0.477 -0.0031 -0.0018 0.0049 -1.67 -0.962 2.632 -0.596 -0.343 0.939 -0.557 -0.321 0.878 7 H 1 -0.455 0.7152 -0.5306 0.3744 0.6942 0.6147 0.808 0.081 -0.5836 -0.0086 -0.0084 0.0169 -0.33 -0.323 0.653 -0.118 -0.115 0.233 -0.11 -0.108 0.218 8 N 14 0.2912 0.4685 0.8341 -0.5135 0.8122 -0.2769 0.8072 0.3477 -0.477 -0.0031 -0.0018 0.0049 -1.671 -0.962 2.632 -0.596 -0.343 0.939 -0.557 -0.321 0.878 9 H 1 -0.0928 0.9957 -0.0 0.9957 0.0928 -0.0 0.0 0.0 1.0 -0.3449 -0.3392 0.6841 -13.303 -13.082 26.384 -4.747 -4.668 9.415 -4.437 -4.364 8.801 10 N 14 0.9969 -0.0781 -1.0E-4 0.0781 0.9969 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.1654 -0.1564 0.3218 -22.194 -20.993 43.186 -7.919 -7.491 15.41 -7.403 -7.002 14.405 11 C 13 0.995 0.0994 -2.0E-4 -0.0994 0.995 0.0 2.0E-4 -0.0 1.0 -0.1756 -0.1659 0.3415 -23.562 -22.263 45.825 -8.407 -7.944 16.351 -7.859 -7.426 15.286 12 C 13 1.0E-4 -1.0E-4 1.0 0.4302 0.9027 0.0 0.9027 -0.4302 -2.0E-4 -0.1147 0.0492 0.0655 -15.392 6.602 8.79 -5.492 2.356 3.137 -5.134 2.202 2.932 13 C 13 0.8323 0.5544 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.5544 0.8323 -0.0 -0.0221 -0.0041 0.0262 -11.769 -2.184 13.953 -4.199 -0.779 4.979 -3.926 -0.729 4.654 14 H 1 1.0E-4 1.0E-4 1.0 -0.5195 0.8545 -1.0E-4 0.8545 0.5195 -1.0E-4 -0.1317 0.0573 0.0745 -17.673 7.683 9.991 -6.306 2.741 3.565 -5.895 2.563 3.333 15 C 13 0.8818 -0.4716 -1.0E-4 1.0E-4 -1.0E-4 1.0 0.4716 0.8818 1.0E-4 -0.0236 -0.0037 0.0273 -12.578 -1.97 14.547 -4.488 -0.703 5.191 -4.195 -0.657 4.853 16 H 1 -0.044 0.999 0.0 0.999 0.044 6.0E-4 -6.0E-4 -1.0E-4 1.0 -0.2808 -0.2573 0.538 -37.677 -34.522 72.199 -13.444 -12.318 25.762 -12.568 -11.515 24.083 17 C 13 -1.0E-4 -8.0E-4 1.0 0.2322 0.9727 8.0E-4 0.9727 -0.2322 -1.0E-4 -0.0061 -0.0 0.0061 -3.247 -0.016 3.263 -1.159 -0.006 1.164 -1.083 -0.005 1.088 18 H 1 -1.0E-4 6.0E-4 1.0 -0.3958 0.9183 -5.0E-4 0.9183 0.3958 -2.0E-4 -0.0063 -9.0E-4 0.0072 -3.336 -0.484 3.82 -1.191 -0.173 1.363 -1.113 -0.161 1.274 19 H 1 -1.19477558e+00 -7.40908124e-01 2.55497120e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 1 1 5 7 1 7 1 7 6 6 6 1 6 1 6 1 1 1 -0.014609625 -0.061017820 0.013316941 -0.048650658 -0.036330347 0.020667835 0.014358340 -0.001621589 -0.004460972 -0.006623388 0.013594626 0.000069781 0.015216274 0.018555717 0.008140504 0.052705583 -0.024344798 -0.054002250 -0.015462403 0.010948866 0.016104506 -0.051609741 0.051307682 -0.031476004 0.018724049 -0.013843803 0.008722330 0.054616200 0.066930624 0.028129539 -0.026741562 -0.015043018 -0.073331389 -0.028505761 -0.054829044 0.052241858 0.028692503 0.038298741 0.004387728 -0.003525784 -0.006121640 0.004241888 0.026814420 0.032331525 0.015566764 -0.003723227 -0.003288061 -0.006211904 -0.021550685 -0.028017698 -0.006004239 0.003372485 0.003452450 0.003956526 0.003158589 0.004783236 -0.001463599 0.003344391 0.004254350 0.001404157 0.073331389 0.028895280 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7791 0.7779 0.7780 0.7778 0.7787 0.7782 0.7780 0.7782 0.7781 0.7782 0.7782 0.7778 0.7831 0.7796 0.7817 0.7812 0.7790 0.7802 0.7806 0.7802 0.7802 0.7802 0.7802 open 1 1 1 -460.841960278478 -460.841961014011 -0.000000735533 -460.841961075162 -0.000000061151 -460.841961077845 -0.000000002683 -460.841961078305 -0.000000000460 -460.841961078367 -0.000000000062 -460.841961078389 -0.000000000022 -460.841961078401 -0.000000000012 -460.841961078403 -0.000000000001 -460.841961078405 -0.000000000002 -460.841961078410 -0.000000000005 -460.841961078 11 0.7802 4.558123110747e+02 -2.166877221899e+03 7.012840755238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770522 LenY= 1572725981 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. 0.7802 (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 C C H H B N H N H N C C C H C H C H H H 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 -0.00078 -0.00078 -0.00006 -0.00006 -0.00516 0.00631 -0.00036 0.00631 -0.00036 0.05040 0.04680 0.04679 -0.04813 -0.00474 -0.04813 -0.00474 0.09365 0.00156 0.00156 -0.00785 -0.87553 -0.87565 -0.25629 -0.25670 -7.39824 2.03754 -1.62694 2.03770 -1.62709 16.28511 52.60792 52.60468 -54.10177 -21.19903 -54.10303 -21.19228 105.27897 6.98066 6.98374 -35.06844 -0.31241 -0.31245 -0.09145 -0.09160 -2.63988 0.72705 -0.58053 0.72710 -0.58058 5.81093 18.77182 18.77066 -19.30486 -7.56434 -19.30531 -7.56193 37.56615 2.49087 2.49197 -12.51329 -0.29204 -0.29209 -0.08549 -0.08563 -2.46779 0.67965 -0.54269 0.67970 -0.54274 5.43213 17.54811 17.54703 -18.04641 -7.07123 -18.04683 -7.06898 35.11728 2.32850 2.32953 -11.69757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.001478 0.001478 0.001667 0.001667 0.010218 -0.021002 0.000382 -0.020997 0.000382 -0.276133 -0.171035 -0.171018 0.070047 -0.009751 0.070052 -0.009745 -0.272610 0.006112 0.006111 0.039761 -0.002692 -0.002692 -0.000675 -0.000675 -0.017153 -0.021777 0.002534 -0.021761 0.002534 -0.265420 -0.156268 -0.156177 0.055161 0.012885 0.055139 0.012870 -0.283780 0.000326 0.000325 -0.039731 0.001214 0.001213 -0.000992 -0.000992 0.006935 0.042779 -0.002915 0.042758 -0.002916 0.541553 0.327303 0.327195 -0.125208 -0.003134 -0.125191 -0.003125 0.556390 -0.006437 -0.006436 -0.000030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000631 -0.000630 0.000890 -0.000889 0.000004 -0.004082 -0.002293 0.004101 0.002292 0.000005 -0.001964 0.002053 -0.008379 -0.021310 0.008353 0.021310 0.000070 -0.002762 0.002761 -0.000007 0.000305 -0.000304 -0.000152 0.000151 0.000057 -0.004896 0.000182 0.004950 -0.000181 -0.000038 0.001310 -0.002018 -0.000479 -0.002442 0.000712 0.002437 -0.000756 -0.000266 0.000287 0.000032 0.000017 0.000016 -0.000110 -0.000110 0.001004 0.020043 -0.001070 0.020072 -0.001071 -0.089426 -0.059974 -0.060297 0.018564 0.002158 0.018687 0.002200 -0.078903 0.000601 0.000608 -0.003767 -0.1468 0.9891 0.0069 -0.4909 -0.0789 0.8676 0.8588 0.1239 0.4972 -0.0028 0.001 0.0017 -0.374 0.14 0.234 -0.133 0.05 0.084 -0.125 0.047 0.078 1 C 13 0.1468 0.9891 0.0073 0.4897 -0.0791 0.8683 0.8595 -0.1239 -0.496 -0.0028 0.001 0.0017 -0.374 0.14 0.234 -0.133 0.05 0.084 -0.125 0.047 0.078 2 C 13 -0.1511 0.5959 0.7887 -0.2881 0.7367 -0.6118 0.9456 0.3197 -0.0603 -0.001 -9.0E-4 0.002 -0.558 -0.497 1.055 -0.199 -0.177 0.376 -0.186 -0.166 0.352 3 H 1 0.1513 0.5956 0.7889 0.2878 0.737 -0.6116 0.9457 -0.3196 0.0599 -0.001 -9.0E-4 0.002 -0.558 -0.497 1.055 -0.199 -0.177 0.376 -0.186 -0.166 0.352 4 H 1 -1.0E-4 0.9991 -0.0416 -0.0177 0.0416 0.999 0.9998 8.0E-4 0.0177 -0.0172 0.007 0.0102 -2.944 1.194 1.75 -1.05 0.426 0.624 -0.982 0.398 0.584 5 B 11 0.3459 0.9091 -0.232 0.9346 -0.312 0.171 -0.0831 0.276 0.9576 -0.0284 -0.0205 0.049 -1.097 -0.792 1.889 -0.391 -0.283 0.674 -0.366 -0.264 0.63 6 N 14 0.0934 0.2207 0.9709 0.8483 0.4928 -0.1936 -0.5212 0.8417 -0.1412 -0.0031 -0.001 0.0041 -1.676 -0.529 2.205 -0.598 -0.189 0.787 -0.559 -0.177 0.736 7 H 1 -0.346 0.909 -0.2322 0.9345 0.3118 -0.1719 0.0839 0.2765 0.9574 -0.0284 -0.0205 0.049 -1.097 -0.792 1.889 -0.392 -0.283 0.674 -0.366 -0.264 0.63 8 N 14 -0.0941 0.2212 0.9707 0.8482 -0.4926 0.1944 0.5212 0.8417 -0.1413 -0.0031 -0.001 0.0041 -1.677 -0.529 2.205 -0.598 -0.189 0.787 -0.559 -0.176 0.736 9 H 1 1.0 -0.0013 -1.0E-4 0.0013 0.9941 0.1088 -0.0 -0.1088 0.9941 -0.2761 -0.2752 0.5513 -10.65 -10.614 21.264 -3.8 -3.787 7.588 -3.552 -3.541 7.093 10 N 14 0.975 0.2211 0.024 -0.2223 0.9677 0.1189 0.003 -0.1213 0.9926 -0.1714 -0.1632 0.3346 -23.007 -21.898 44.905 -8.209 -7.814 16.023 -7.674 -7.304 14.979 11 C 13 0.9749 -0.2214 -0.0228 0.2225 0.9675 0.1199 -0.0045 -0.122 0.9925 -0.1714 -0.1632 0.3346 -23.005 -21.897 44.902 -8.209 -7.813 16.022 -7.674 -7.304 14.978 12 C 13 -0.0019 -0.1014 0.9948 0.4401 0.8932 0.0919 0.8979 -0.438 -0.0429 -0.1271 0.0529 0.0742 -17.056 7.104 9.951 -6.086 2.535 3.551 -5.689 2.37 3.319 13 C 13 0.8576 0.5118 0.0508 0.011 -0.1171 0.9931 -0.5142 0.8511 0.106 -0.0226 -0.0034 0.026 -12.065 -1.823 13.887 -4.305 -0.65 4.955 -4.024 -0.608 4.632 14 H 1 7.0E-4 -0.102 0.9948 -0.44 0.8933 0.0919 0.898 0.4378 0.0442 -0.1271 0.0529 0.0742 -17.057 7.105 9.952 -6.086 2.535 3.551 -5.689 2.37 3.319 15 C 13 0.8575 -0.512 -0.0494 -0.0128 -0.1174 0.993 0.5142 0.8509 0.1072 -0.0226 -0.0034 0.026 -12.063 -1.823 13.886 -4.304 -0.65 4.955 -4.024 -0.608 4.632 16 H 1 0.0 0.9957 0.0927 1.0 -1.0E-4 9.0E-4 -9.0E-4 -0.0927 0.9957 -0.2911 -0.2726 0.5637 -39.066 -36.582 75.648 -13.94 -13.053 26.993 -13.031 -12.202 25.233 17 C 13 0.0019 -0.0871 0.9962 0.3752 0.9235 0.08 0.9269 -0.3736 -0.0345 -0.0065 -7.0E-4 0.0072 -3.463 -0.397 3.86 -1.236 -0.142 1.377 -1.155 -0.132 1.288 18 H 1 -0.0035 -0.0874 0.9962 -0.3753 0.9235 0.0797 0.9269 0.3736 0.036 -0.0065 -7.0E-4 0.0072 -3.463 -0.397 3.86 -1.236 -0.142 1.377 -1.155 -0.133 1.288 19 H 1 PT6413.700S 2024-06-24T17:14:02.000 -14.46750 -14.44976 -14.44969 -10.32443 -10.32442 -10.31326 -10.31254 -10.29282 -10.29279 -10.27998 -6.86842 -1.05294 -1.03444 -0.95384 -0.88518 -0.84900 -0.79765 -0.72775 -0.71142 -0.67814 -0.65812 -0.64191 -0.57010 -0.56224 -0.54839 -0.54210 -0.51428 -0.51004 -0.50980 -0.49265 -0.48086 -0.47460 -0.43746 -0.42892 -0.38241 -0.37175 -0.34976 -0.27654 -0.18626 0.07129 0.12546 0.12847 0.15208 0.15779 0.16305 0.18199 0.19536 0.20414 0.20439 0.20713 0.23060 0.25165 0.26762 0.27964 0.29793 0.30032 0.33290 0.36383 0.38076 0.39066 0.39222 0.41870 0.45182 0.46084 0.47395 0.49974 0.50281 0.50629 0.54084 0.55433 0.56610 0.56851 0.56992 0.57518 0.59438 0.59940 0.60290 0.62590 0.65205 0.66431 0.66497 0.69409 0.71889 0.72701 0.74115 0.74907 0.75007 0.76562 0.77270 0.78595 0.79616 0.80478 0.80896 0.84857 0.84930 0.88451 0.88593 0.89806 0.93200 0.93207 0.95162 0.95708 1.03258 1.07724 1.08467 1.08479 1.09525 1.11542 1.15813 1.17469 1.19462 1.19977 1.22628 1.27932 1.29825 1.31239 1.33035 1.34527 1.35770 1.36642 1.41435 1.41581 1.42168 1.44247 1.44355 1.46779 1.57059 1.59105 1.71219 1.73004 1.75168 1.75628 1.77957 1.79927 1.82132 1.83823 1.84097 1.84682 1.85584 1.87539 1.87867 1.89732 1.91322 1.94477 1.98321 1.99579 2.00329 2.03591 2.03638 2.04882 2.06925 2.06959 2.07775 2.07789 2.10240 2.11272 2.13384 2.18629 2.21681 2.25036 2.27324 2.29660 2.31172 2.41245 2.42474 2.43016 2.43349 2.45766 2.49485 2.49581 2.50650 2.51920 2.56003 2.67031 2.72247 2.72459 2.75407 2.79481 2.80784 2.80794 2.82413 2.82548 2.83528 2.84351 2.88955 2.91827 2.97837 2.99842 3.03243 3.08613 3.11473 3.14039 3.18640 3.21792 3.32396 3.50827 3.60453 3.68455 3.75422 -14.46347 -14.44936 -14.44928 -10.32084 -10.32083 -10.31325 -10.31253 -10.29465 -10.29462 -10.27374 -6.86843 -1.04988 -1.02678 -0.95283 -0.87746 -0.84194 -0.79677 -0.71192 -0.70976 -0.67732 -0.65755 -0.63882 -0.56548 -0.55812 -0.54566 -0.54104 -0.50983 -0.50684 -0.49838 -0.49209 -0.47907 -0.46378 -0.43338 -0.42630 -0.36829 -0.35232 -0.32811 -0.26827 0.03729 0.07784 0.12644 0.12939 0.15346 0.15851 0.17620 0.18239 0.19539 0.20535 0.20745 0.23188 0.23213 0.25344 0.26964 0.28207 0.29942 0.30284 0.33596 0.36749 0.38191 0.39316 0.39507 0.42281 0.45380 0.46110 0.47688 0.50248 0.50364 0.50886 0.54112 0.55960 0.57040 0.57080 0.57609 0.57866 0.59916 0.60080 0.60458 0.63054 0.65433 0.66513 0.68437 0.69608 0.72038 0.72883 0.74195 0.75505 0.75584 0.76686 0.77425 0.78928 0.79719 0.80516 0.81179 0.85270 0.85274 0.88621 0.88672 0.89960 0.93403 0.93578 0.95321 0.96068 1.04363 1.07970 1.08552 1.08654 1.09743 1.12076 1.15969 1.17633 1.19808 1.20065 1.22685 1.28464 1.29956 1.31360 1.33441 1.34692 1.36870 1.37623 1.41525 1.41775 1.42405 1.44431 1.45001 1.46947 1.57308 1.59147 1.71584 1.73029 1.75230 1.75769 1.78273 1.80172 1.82327 1.84014 1.84429 1.85503 1.86082 1.87812 1.88098 1.90912 1.91400 1.94516 1.98717 1.99960 2.00683 2.04011 2.04026 2.04993 2.07120 2.07308 2.07884 2.07956 2.10975 2.11338 2.14207 2.18974 2.22042 2.25024 2.27276 2.30726 2.31842 2.41403 2.42750 2.43866 2.44064 2.46004 2.49689 2.50523 2.50987 2.52602 2.56367 2.67923 2.72546 2.72707 2.76230 2.79845 2.81022 2.81130 2.82626 2.82709 2.83611 2.85526 2.89460 2.92086 2.97904 3.00267 3.04161 3.08914 3.11595 3.14099 3.19078 3.21952 3.32548 3.51124 3.60576 3.68476 3.75704 2-A. -6.35343015e-01 2.48193692e-05 -1.56283849e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6149 0.0001 -0.0004 1.6149 -61.1333 -51.8163 -69.7401 -0.0008 0.0008 -1.1364 -0.2367 9.0803 -8.8435 -0.0008 0.0008 -1.1364 -19.4265 0.0022 -0.0043 -12.8135 0.0009 0.0239 -3.9260 -0.0020 -0.0057 5.9097 -1971.4318 -395.9985 -80.5872 -0.0229 0.0313 0.0003 -7.1492 -0.0005 -2.5553 -369.1184 -411.0961 -97.8910 -6.7008 -0.0063 0.0022 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -460.8419611 0.780206 0. 0.750576 6.669E-9 9.834E-6 -0.6253197,1.5910675,-0.9657479,-0.9929691,5.2230954,-3.8649464 C01 [X(C7H9B1N3)] 0.3824966 0.4913241 0.126324 -0.000011367 0.000001846 -0.000005765 0.000003640 -0.000006985 0.000008954 0.000001875 -0.000002555 -0.000003538 -0.000004214 0.000000304 -0.000000064 -0.000021225 0.000012999 -0.000005342 -0.000005943 -0.000004156 -0.000008752 0.000003659 0.000009664 0.000002451 0.000019805 0.000003497 0.000014580 -0.000004337 -0.000005661 -0.000006590 0.000030839 -0.000003321 0.000019356 -0.000031196 0.000000164 -0.000021072 0.000003871 -0.000016635 0.000003859 0.000002417 0.000005614 0.000007989 0.000010717 0.000000543 -0.000001645 -0.000013118 0.000004982 -0.000010373 0.000002859 0.000001109 -0.000003539 0.000010691 -0.000000800 0.000009790 -0.000001246 0.000000091 -0.000000088 0.000004398 -0.000002227 -0.000001323 -0.000002127 0.000001526 0.000001114 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.7096,2.3025,.7698;.9402,3.1007,-.0039;2.6095,2.5582,1.3233;1.0641,4.1588,-.2201;.0033,1.0057,-.0524;-.1132,2.3509,-.5301;-.8326,2.7831,-1.0881;1.174,1.0134,.7726;1.6406,.2565,1.2472;-.8715,-.1168,-.3406;-1.813,-.065,-1.3778;-.8127,-1.3021,.4052;-2.6392,-1.1144,-1.6579;-1.8264,.8529,-1.9649;-1.6286,-2.3638,.1419;-.0958,-1.3145,1.2258;-2.5813,-2.3145,-.9063;-3.3443,-1.0081,-2.4847;-1.5337,-3.2537,.7674;-3.2365,-3.1571,-1.1232; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 54 C1[X(C7H9BN3)] 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 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.7096,2.3025,.7698;.9402,3.1007,-.0039;2.6095,2.5582,1.3233;1.0641,4.1588,-.2201;.0033,1.0057,-.0524;-.1132,2.3509,-.5301;-.8326,2.7831,-1.0881;1.174,1.0134,.7726;1.6406,.2565,1.2472;-.8715,-.1168,-.3406;-1.813,-.065,-1.3778;-.8127,-1.3021,.4052;-2.6392,-1.1144,-1.6579;-1.8264,.8529,-1.9649;-1.6286,-2.3638,.1419;-.0958,-1.3145,1.2258;-2.5813,-2.3145,-.9063;-3.3443,-1.0081,-2.4847;-1.5337,-3.2537,.7674;-3.2365,-3.1571,-1.1232; 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 12 12 1 1 11 14 1 14 1 14 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 3 2 1 2 1 2 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "73.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 5 5 5 6 8 10 10 11 11 12 12 13 13 15 15 17 2 3 8 4 6 6 8 10 7 9 11 12 13 14 15 16 17 18 17 19 20 1.3519 1.087 1.396 1.087 1.396 1.4322 1.4322 1.452 1.0078 1.0078 1.4017 1.4017 1.3646 1.0897 1.3646 1.0897 1.4173 1.0918 1.4173 1.0918 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 6 6 8 2 2 5 1 1 5 5 5 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 1 1 2 2 2 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 3 8 8 4 6 6 8 10 10 5 7 7 5 9 9 11 12 12 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 128.5865 109.15 122.2634 128.5854 109.149 122.2655 104.6857 127.6542 127.6602 108.5078 121.1268 130.2052 108.5069 121.117 130.2153 121.5328 121.5211 116.9461 122.0162 115.9784 121.9838 122.0161 115.9739 121.9881 121.1674 118.138 120.6932 121.1666 118.1397 120.692 116.6876 121.6569 121.6555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 3 8 8 2 2 3 3 1 1 4 4 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 2 8 8 8 8 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 4 6 4 6 5 9 5 9 5 7 5 7 2 7 2 7 1 9 1 9 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 20 -0.5264 179.6064 179.6015 -0.2658 0.2157 176.0539 -179.6661 -3.8279 0.2135 176.0585 -179.6638 -3.8188 -0.0772 -175.4191 179.9205 4.5786 -0.0806 -175.4137 179.9217 4.5886 13.7154 -166.3213 -166.2874 13.6759 179.9423 1.603 -0.0227 -178.3619 -179.9082 1.7645 0.0567 -178.2705 -0.0247 -179.5799 178.2152 -1.34 -0.0434 -179.5811 178.1836 -1.3541 0.0385 -179.9746 179.5824 -0.4307 -0.005 -179.992 179.5209 -0.466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00410 0.00483 0.00509 0.00967 0.01176 0.01246 0.01253 0.01485 0.01773 0.01929 0.02163 0.02354 0.02705 0.02778 0.03568 0.04963 0.09201 0.09593 0.10542 0.10832 0.10890 0.11321 0.11751 0.12378 0.12907 0.15020 0.16780 0.18917 0.19430 0.20407 0.21335 0.21944 0.29960 0.31412 0.32242 0.35040 0.36267 0.36665 0.36974 0.37152 0.37238 0.37429 0.37885 0.37890 0.39002 0.39361 0.44411 0.44587 0.47218 0.49599 0.49603 0.56163 0.56265 Angle between quadratic step and forces= 67.27 degrees. 1 2 0.00078293 0.00000039 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.55463 2.05418 2.63806 2.05418 2.63803 2.70653 2.70650 2.74386 1.90456 1.90456 2.64874 2.64881 2.57878 2.05929 2.57876 2.05930 2.67830 2.06330 2.67834 2.06330 2.05822 2.24426 1.90503 2.13390 2.24424 1.90501 2.13394 1.82711 2.22799 2.22809 1.89382 2.11406 2.27251 1.89380 2.11389 2.27269 2.12115 2.12094 2.04110 2.12958 2.02420 2.12902 2.12958 2.02413 2.12909 2.11477 2.06190 2.10649 2.11476 2.06193 2.10647 2.03658 2.12331 2.12329 -0.00919 3.13472 3.13464 -0.00464 0.00377 3.07272 -3.13576 -0.06681 0.00373 3.07280 -3.13572 -0.06665 -0.00135 -3.06164 3.14021 0.07991 -0.00141 -3.06155 3.14023 0.08009 0.23938 -2.90285 -2.90226 0.23869 3.14059 0.02798 -0.00040 -3.11300 -3.13999 0.03080 0.00099 -3.11141 -0.00043 -3.13426 3.11044 -0.02339 -0.00076 -3.13428 3.10989 -0.02363 0.00067 -3.14115 3.13430 -0.00752 -0.00009 -3.14145 3.13323 -0.00813 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 -0.00003 -0.00007 0.00008 -0.00002 0.00010 -0.00010 -0.00011 0.00009 0.00002 -0.00003 -0.00009 0.00011 -0.00003 -0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00000 -0.00013 -0.00013 -0.00005 -0.00005 0.00002 -0.00019 0.00010 -0.00011 0.00006 -0.00027 0.00006 -0.00027 -0.00004 0.00033 -0.00000 0.00037 0.00001 0.00024 -0.00003 0.00020 0.00017 0.00080 0.00022 0.00085 0.00129 0.00156 0.00069 0.00096 -0.00129 -0.00123 -0.00069 -0.00063 -0.00016 0.00001 -0.00046 -0.00028 0.00016 0.00003 0.00010 -0.00004 -0.00038 -0.00015 -0.00055 -0.00033 0.00038 0.00015 0.00051 0.00028 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 -0.00003 -0.00007 0.00008 -0.00002 0.00010 -0.00010 -0.00011 0.00009 0.00002 -0.00003 -0.00009 0.00011 -0.00003 -0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00000 -0.00013 -0.00013 -0.00005 -0.00005 0.00002 -0.00019 0.00010 -0.00011 0.00006 -0.00027 0.00006 -0.00027 -0.00004 0.00033 -0.00000 0.00037 0.00001 0.00024 -0.00003 0.00020 0.00017 0.00080 0.00022 0.00085 0.00129 0.00156 0.00069 0.00096 -0.00129 -0.00123 -0.00069 -0.00063 -0.00016 0.00001 -0.00046 -0.00028 0.00016 0.00003 0.00010 -0.00004 -0.00038 -0.00015 -0.00055 -0.00033 0.00038 0.00015 0.00051 0.00028 2.55462 2.05418 2.63804 2.05418 2.63804 2.70653 2.70653 2.74385 1.90456 1.90456 2.64882 2.64882 2.57876 2.05929 2.57876 2.05929 2.67830 2.06330 2.67830 2.06330 2.05822 2.24426 1.90503 2.13389 2.24426 1.90503 2.13389 1.82713 2.22803 2.22803 1.89379 2.11399 2.27259 1.89379 2.11399 2.27259 2.12104 2.12103 2.04111 2.12956 2.02411 2.12913 2.12956 2.02411 2.12913 2.11477 2.06191 2.10648 2.11477 2.06191 2.10648 2.03661 2.12329 2.12329 -0.00932 3.13459 3.13459 -0.00469 0.00379 3.07253 -3.13567 -0.06692 0.00379 3.07253 -3.13567 -0.06692 -0.00139 -3.06131 3.14020 0.08029 -0.00139 -3.06131 3.14020 0.08028 0.23955 -2.90205 -2.90204 0.23954 -3.14131 0.02954 0.00029 -3.11204 -3.14128 0.02957 0.00030 -3.11203 -0.00059 -3.13425 3.10999 -0.02367 -0.00060 -3.13425 3.10999 -0.02367 0.00030 -3.14130 3.13375 -0.00784 0.00029 -3.14130 3.13374 -0.00785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003154 0.000783 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.413799e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 199 A 199 338 210 39 38 548.9494943418 20 20 20 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 -0.0106201200 0.000000 1.351853 0.000000 1.087026 2.200494 0.000000 2.200483 1.087026 2.707794 0.000000 2.295503 2.295516 3.330979 3.331002 0.000000 2.239276 1.395983 3.300142 2.179581 1.432233 0.000000 3.185135 2.102169 4.208700 2.498617 2.220507 1.007848 0.000000 1.396001 2.239304 2.179576 3.300164 1.432216 2.267728 3.258895 0.000000 2.102088 3.185110 2.498456 4.208650 2.220580 3.258922 4.237181 1.007850 0.000000 3.707868 3.707849 4.694884 4.694861 1.451990 2.588510 2.994971 2.588560 2.995216 0.000000 4.756638 4.414684 5.808220 5.240056 2.490312 3.073176 3.026076 3.835207 4.349819 1.401653 0.000000 4.414549 4.756562 5.239885 5.808164 2.490201 3.835161 4.349684 3.072994 3.026029 1.401689 2.389553 0.000000 6.039913 5.771891 7.065701 6.602090 3.748960 4.434025 4.333491 4.997474 5.351211 2.419702 1.364631 2.761851 0.000000 4.699219 4.068429 5.779028 4.725230 2.651120 2.690274 2.341414 4.064671 4.763709 2.119022 1.089727 3.359921 2.150597 0.000000 5.771678 6.039939 6.601765 7.065813 3.748879 4.997626 5.351417 4.433672 4.333051 2.419722 2.761861 1.364619 2.412856 3.850337 0.000000 4.068250 4.698931 4.725082 5.778701 2.650879 4.064339 4.763206 2.690167 2.341747 2.119008 3.359870 1.089733 3.850313 4.227704 2.150635 0.000000 6.522105 6.522269 7.460484 7.460783 4.293329 5.291410 5.392338 5.291072 5.391845 2.841340 2.423401 2.423401 1.417295 3.423923 1.417316 3.423955 0.000000 6.862476 6.433793 7.916267 7.159519 4.601904 5.054034 4.757375 5.925471 6.354192 3.392070 2.111796 3.853227 1.091849 2.457149 3.417771 4.941165 2.186468 0.000000 6.433551 6.862478 7.159149 7.916350 4.601806 5.925592 6.354369 5.053655 4.756888 3.392106 3.853234 2.111804 3.417758 4.941191 1.091849 2.457241 2.186475 4.347147 0.000000 7.606220 7.606429 8.533811 8.534196 5.382494 6.359598 6.408299 6.359181 6.407640 3.930505 3.413501 3.413492 2.194387 4.333225 2.194393 4.333260 1.089165 2.546284 2.546266 0.000000 C7H9BN3(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 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:-3.1734,-.669,.0973;-3.1735,.6689,-.0963;-4.023,-1.3395,.1984;-4.0233,1.3393,-.1969;-.9797,0,-.0003;-1.8548,1.1226,-.1593;-1.645,2.088,-.3584;-1.8546,-1.1226,.1593;-1.6447,-2.0881,.3584;.4723,.0002,-.0008;1.2052,1.1891,.1163;1.2052,-1.1889,-.1177;2.5698,1.2006,.1181;.6202,2.1009,.2341;2.5697,-1.2007,-.1176;.62,-2.1004,-.2372;3.3136,-.0001,.001;3.0765,2.1624,.2198;3.0764,-2.1625,-.2193;4.4028,-.0003,.0019; 3.4278442 0.6681042 0.5617922 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= 20 MxSgA2= 20. 1 open 1 1 1 -460.841961078406 -460.841961078 1 0.7802 4.558123110933e+02 -2.166877222038e+03 7.012840756447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770522 LenY= 1572725981 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. 0.7802 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 6003 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=808510703. 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= 19900 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.96D-14 1.59D-09 XBig12= 1.39D+02 4.91D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.96D-14 1.59D-09 XBig12= 1.51D+01 1.21D+00. 60 vectors produced by pass 2 Test12= 1.96D-14 1.59D-09 XBig12= 6.05D-01 2.40D-01. 60 vectors produced by pass 3 Test12= 1.96D-14 1.59D-09 XBig12= 8.34D-03 1.80D-02. 60 vectors produced by pass 4 Test12= 1.96D-14 1.59D-09 XBig12= 6.10D-05 1.09D-03. 60 vectors produced by pass 5 Test12= 1.96D-14 1.59D-09 XBig12= 7.26D-07 8.86D-05. 60 vectors produced by pass 6 Test12= 1.96D-14 1.59D-09 XBig12= 6.91D-09 8.25D-06. 38 vectors produced by pass 7 Test12= 1.96D-14 1.59D-09 XBig12= 5.64D-11 7.63D-07. 8 vectors produced by pass 8 Test12= 1.96D-14 1.59D-09 XBig12= 4.01D-13 7.56D-08. 3 vectors produced by pass 9 Test12= 1.96D-14 1.59D-09 XBig12= 3.28D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 469 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.892 -0.004 105.579 0.021 0.050 50.016 144.238 -0.005 123.022 0.027 -0.924 62.311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C H H B N H N H N C C C H C H C H H H 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 -0.00078 -0.00078 -0.00006 -0.00006 -0.00516 0.00631 -0.00036 0.00631 -0.00036 0.05040 0.04680 0.04679 -0.04813 -0.00474 -0.04813 -0.00474 0.09365 0.00156 0.00156 -0.00785 -0.87553 -0.87565 -0.25629 -0.25670 -7.39824 2.03754 -1.62694 2.03770 -1.62708 16.28511 52.60793 52.60464 -54.10178 -21.19903 -54.10300 -21.19226 105.27897 6.98066 6.98373 -35.06844 -0.31241 -0.31245 -0.09145 -0.09160 -2.63988 0.72705 -0.58053 0.72710 -0.58058 5.81093 18.77182 18.77064 -19.30486 -7.56434 -19.30530 -7.56193 37.56615 2.49087 2.49197 -12.51329 -0.29204 -0.29208 -0.08549 -0.08563 -2.46779 0.67965 -0.54269 0.67970 -0.54274 5.43213 17.54812 17.54702 -18.04641 -7.07124 -18.04682 -7.06898 35.11728 2.32850 2.32952 -11.69757 1 2 3 4 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -460.8419611 0.780206 0. 0.750576 1.017E-9 9.835E-6 0.1616823 0.1708892 -460.6710719 -460.6701277 -460.7159352 -0.625319,1.5910675,-0.9657485,-0.9929678,5.2230961,-3.8649458 C01[X(C7H9B1N3)] 0.3824966 0.4913239 0.1263241 -0.1373822 0.1302163 -0.0200814 0.0175845 0.4750477 -0.1723786 0.0163309 -0.0994946 -0.1088567 0.2976776 0.0731428 0.2982407 0.1832606 -0.1017407 0.1067734 0.2720207 0.0259878 0.0330599 0.0281469 -0.0577203 -0.0796121 -0.045109 0.0533397 0.0014262 -0.0859457 -0.0018289 0.1064326 0.0915182 -0.0378248 -0.0416169 -0.0482922 -0.0295942 0.0223448 -0.0436903 0.0321174 0.1260041 1.1691894 0.8739053 0.3092286 0.8679434 1.6530364 0.2470288 0.3315387 0.2293986 0.4935139 -0.6368942 0.0490644 -0.1961616 -0.4736115 -0.8112213 -0.2056651 -0.0291423 0.2260715 -0.4700841 0.1874217 -0.0315331 -0.0605601 -0.0036266 0.2475548 0.0023982 -0.0533591 -0.0176582 0.2506353 -0.6506509 -0.4713058 -0.0544906 0.0622012 -0.7682933 0.158724 -0.2634314 -0.2401849 -0.4992039 0.2562174 0.0072216 -0.0165565 -0.0255235 0.1558156 0.0225076 -0.0050452 0.0279616 0.273612 -0.7850468 -0.7297147 -0.2753457 -0.728801 -1.2023162 -0.1650861 -0.2768602 -0.1635609 -0.3364815 0.2063186 0.2040066 0.2406255 0.0400087 -0.1441699 0.0289936 0.29858 0.1419264 0.1157054 -0.1631895 0.0143543 -0.0250149 0.1743657 0.3934307 -0.1112559 -0.0685566 -0.2354855 -0.0526316 -0.0369927 0.0471176 0.0454552 -0.0137076 0.2539739 -0.2123027 0.0817959 -0.1492699 0.0689619 0.105766 -0.0343637 -0.013901 -0.0103289 -0.0259767 0.0828165 -0.0284468 0.0718072 0.0628785 0.1234898 -0.0068315 0.240049 0.0531734 0.0049654 -0.0081716 0.2074136 -0.0740802 0.1575895 0.0381895 -0.012344 -0.0984266 -0.0327065 0.0856327 -0.0046477 -0.098622 0.0177466 0.0189388 -0.2678873 0.0593977 -0.059525 0.0603564 -0.2800217 0.0843482 -0.0641367 0.0877794 -0.3586686 0.0297639 -0.0000484 -0.0972266 0.010562 0.0814503 0.0333499 -0.1037683 0.0221377 -0.0049074 0.0955148 0.0116488 -0.0327191 0.0012831 -0.0237745 0.0852067 -0.0268335 0.0969894 0.0345651 0.0488298 -0.0883892 -0.0623609 -0.0890322 -0.0171386 0.0035899 -0.0598417 0.0016398 0.0889369 100.2463716|33.1269227|128.3945477|30.5724413|-5.0255668|79.8463018 -0.000011374 0.000001841 -0.000005769 0.000003661 -0.000006984 0.000008968 0.000001866 -0.000002557 -0.000003543 -0.000004215 0.000000304 -0.000000065 -0.000021206 0.000012997 -0.000005328 -0.000005946 -0.000004153 -0.000008755 0.000003649 0.000009669 0.000002443 0.000019811 0.000003506 0.000014580 -0.000004340 -0.000005657 -0.000006593 0.000030841 -0.000003325 0.000019360 -0.000031208 0.000000161 -0.000021083 0.000003864 -0.000016653 0.000003862 0.000002412 0.000005598 0.000007993 0.000010717 0.000000551 -0.000001649 -0.000013115 0.000004984 -0.000010371 0.000002861 0.000001111 -0.000003536 0.000010687 -0.000000792 0.000009785 -0.000001243 0.000000092 -0.000000085 0.000004398 -0.000002223 -0.000001325 -0.000002123 0.000001529 0.000001113 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.7096,2.3025,.7698;.9402,3.1007,-.0039;2.6095,2.5582,1.3233;1.0641,4.1588,-.2201;.0033,1.0057,-.0524;-.1132,2.3509,-.5301;-.8326,2.7831,-1.0881;1.174,1.0134,.7726;1.6406,.2565,1.2472;-.8715,-.1168,-.3406;-1.813,-.065,-1.3778;-.8127,-1.3021,.4052;-2.6392,-1.1144,-1.6579;-1.8264,.8529,-1.9649;-1.6286,-2.3638,.1419;-.0958,-1.3145,1.2258;-2.5813,-2.3145,-.9063;-3.3443,-1.0081,-2.4847;-1.5337,-3.2537,.7674;-3.2365,-3.1571,-1.1232; Gaussian 16 24-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 54 C1[X(C7H9BN3)] 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 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:1.7096,2.3025,.7698;.9402,3.1007,-.0039;2.6095,2.5582,1.3233;1.0641,4.1588,-.2201;.0033,1.0057,-.0524;-.1132,2.3509,-.5301;-.8326,2.7831,-1.0881;1.174,1.0134,.7726;1.6406,.2565,1.2472;-.8715,-.1168,-.3406;-1.813,-.065,-1.3778;-.8127,-1.3021,.4052;-2.6392,-1.1144,-1.6579;-1.8264,.8529,-1.9649;-1.6286,-2.3638,.1419;-.0958,-1.3145,1.2258;-2.5813,-2.3145,-.9063;-3.3443,-1.0081,-2.4847;-1.5337,-3.2537,.7674;-3.2365,-3.1571,-1.1232; chk=73.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 12 12 1 1 11 14 1 14 1 14 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 3 2 1 2 1 2 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "73.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 467 A 467 714 531 39 38 548.9494943418 20 20 20 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 -0.0106201200 0.000000 1.351853 0.000000 1.087026 2.200494 0.000000 2.200483 1.087026 2.707794 0.000000 2.295503 2.295516 3.330979 3.331002 0.000000 2.239276 1.395983 3.300142 2.179581 1.432233 0.000000 3.185135 2.102169 4.208700 2.498617 2.220507 1.007848 0.000000 1.396001 2.239304 2.179576 3.300164 1.432216 2.267728 3.258895 0.000000 2.102088 3.185110 2.498456 4.208650 2.220580 3.258922 4.237181 1.007850 0.000000 3.707868 3.707849 4.694884 4.694861 1.451990 2.588510 2.994971 2.588560 2.995216 0.000000 4.756638 4.414684 5.808220 5.240056 2.490312 3.073176 3.026076 3.835207 4.349819 1.401653 0.000000 4.414549 4.756562 5.239885 5.808164 2.490201 3.835161 4.349684 3.072994 3.026029 1.401689 2.389553 0.000000 6.039913 5.771891 7.065701 6.602090 3.748960 4.434025 4.333491 4.997474 5.351211 2.419702 1.364631 2.761851 0.000000 4.699219 4.068429 5.779028 4.725230 2.651120 2.690274 2.341414 4.064671 4.763709 2.119022 1.089727 3.359921 2.150597 0.000000 5.771678 6.039939 6.601765 7.065813 3.748879 4.997626 5.351417 4.433672 4.333051 2.419722 2.761861 1.364619 2.412856 3.850337 0.000000 4.068250 4.698931 4.725082 5.778701 2.650879 4.064339 4.763206 2.690167 2.341747 2.119008 3.359870 1.089733 3.850313 4.227704 2.150635 0.000000 6.522105 6.522269 7.460484 7.460783 4.293329 5.291410 5.392338 5.291072 5.391845 2.841340 2.423401 2.423401 1.417295 3.423923 1.417316 3.423955 0.000000 6.862476 6.433793 7.916267 7.159519 4.601904 5.054034 4.757375 5.925471 6.354192 3.392070 2.111796 3.853227 1.091849 2.457149 3.417771 4.941165 2.186468 0.000000 6.433551 6.862478 7.159149 7.916350 4.601806 5.925592 6.354369 5.053655 4.756888 3.392106 3.853234 2.111804 3.417758 4.941191 1.091849 2.457241 2.186475 4.347147 0.000000 7.606220 7.606429 8.533811 8.534196 5.382494 6.359598 6.408299 6.359181 6.407640 3.930505 3.413501 3.413492 2.194387 4.333225 2.194393 4.333260 1.089165 2.546284 2.546266 0.000000 C7H9BN3(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 0 136.906 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:20nC3C3HHBNHNHNC3C3C3HC3HC3HHH/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;/rC:-3.1734,-.669,.0973;-3.1735,.6689,-.0963;-4.023,-1.3395,.1984;-4.0233,1.3393,-.1969;-.9797,0,-.0003;-1.8548,1.1226,-.1593;-1.645,2.088,-.3584;-1.8546,-1.1226,.1593;-1.6447,-2.0881,.3584;.4723,.0002,-.0008;1.2052,1.1891,.1163;1.2052,-1.1889,-.1177;2.5698,1.2006,.1181;.6202,2.1009,.2341;2.5697,-1.2007,-.1176;.62,-2.1004,-.2372;3.3136,-.0001,.001;3.0765,2.1624,.2198;3.0764,-2.1625,-.2193;4.4028,-.0003,.0019; 3.4278442 0.6681042 0.5617922 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= 527 527 527 527 527 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -461.102207037497 -461.159391766292 -0.057184728795 -461.336473368558 -0.177081602266 -461.336972443019 -0.000499074461 -461.337008307934 -0.000035864914 -461.337011601017 -0.000003293084 -461.337012263932 -0.000000662915 -461.337012364878 -0.000000100946 -461.337012401687 -0.000000036809 -461.337012420124 -0.000000018436 -461.337012425866 -0.000000005742 -461.337012427503 -0.000000001637 -461.337012427756 -0.000000000253 -461.337012427817 -0.000000000062 -461.337012427829 -0.000000000012 -461.337012428 15 0.7791 4.588178320725e+02 -2.170720398403e+03 7.016266796807e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572288672 LenY= 1572006180 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. 0.7791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C H H B N H N H N C C C H C H C H H H 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 -0.00072 -0.00072 -0.00006 -0.00006 -0.00475 0.00219 -0.00036 0.00219 -0.00036 0.01645 0.01271 0.01271 -0.02729 -0.00470 -0.02729 -0.00470 0.03305 0.00147 0.00147 -0.00775 -0.81233 -0.81207 -0.26029 -0.26084 -6.81429 0.70743 -1.60306 0.70753 -1.60340 5.31558 14.29128 14.29008 -30.68093 -21.01935 -30.68098 -21.01303 37.15802 6.56608 6.56928 -34.62206 -0.28986 -0.28977 -0.09288 -0.09308 -2.43151 0.25243 -0.57201 0.25246 -0.57213 1.89673 5.09948 5.09906 -10.94772 -7.50023 -10.94774 -7.49797 13.25890 2.34294 2.34408 -12.35401 -0.27096 -0.27088 -0.08682 -0.08701 -2.27300 0.23597 -0.53472 0.23601 -0.53484 1.77309 4.76706 4.76666 -10.23406 -7.01130 -10.23407 -7.00919 12.39458 2.19021 2.19128 -11.54868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.001496 0.001496 0.001601 0.001601 0.008573 -0.020821 0.000411 -0.020817 0.000411 -0.289643 -0.174975 -0.174956 0.069472 -0.010146 0.069477 -0.010140 -0.283636 0.006290 0.006289 0.037643 -0.002594 -0.002594 -0.000662 -0.000663 -0.018157 -0.021392 0.002154 -0.021375 0.002154 -0.277668 -0.159924 -0.159829 0.055704 0.011367 0.055680 0.011353 -0.292835 0.000290 0.000289 -0.040249 0.001098 0.001099 -0.000938 -0.000938 0.009584 0.042213 -0.002565 0.042192 -0.002566 0.567311 0.334899 0.334785 -0.125176 -0.001221 -0.125157 -0.001213 0.576471 -0.006580 -0.006579 0.002606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000611 -0.000611 0.000852 -0.000852 0.000005 -0.003960 -0.002283 0.003979 0.002283 0.000005 -0.001766 0.001858 -0.008420 -0.020999 0.008394 0.021000 0.000073 -0.002629 0.002628 -0.000006 0.000252 -0.000252 -0.000149 0.000148 0.000063 -0.004961 0.000138 0.005016 -0.000136 -0.000032 0.001467 -0.002191 -0.000526 -0.002328 0.000758 0.002316 -0.000785 -0.000266 0.000289 0.000029 0.000002 0.000000 -0.000113 -0.000113 0.001456 0.020216 -0.000945 0.020249 -0.000946 -0.093845 -0.061888 -0.062217 0.018683 0.001660 0.018807 0.001699 -0.081394 0.000616 0.000622 -0.004064 -0.1452 0.9894 0.0092 -0.383 -0.0647 0.9215 0.9123 0.1303 0.3883 -0.0027 0.001 0.0017 -0.36 0.133 0.227 -0.129 0.048 0.081 -0.12 0.044 0.076 1 C 13 0.1452 0.9894 0.0096 0.383 -0.0652 0.9215 0.9123 -0.1301 -0.3883 -0.0027 0.001 0.0017 -0.36 0.133 0.227 -0.129 0.048 0.081 -0.12 0.044 0.076 2 C 13 -0.181 0.6787 0.7118 0.2686 -0.6621 0.6996 0.9461 0.3177 -0.0625 -0.001 -9.0E-4 0.0019 -0.538 -0.474 1.012 -0.192 -0.169 0.361 -0.18 -0.158 0.338 3 H 1 0.1813 0.6787 0.7117 -0.2682 -0.6621 0.6998 0.9462 -0.3177 0.062 -0.001 -9.0E-4 0.0019 -0.538 -0.474 1.012 -0.192 -0.169 0.361 -0.179 -0.158 0.338 4 H 1 -1.0E-4 0.9986 -0.0523 0.9983 -0.0029 -0.0574 0.0575 0.0522 0.997 -0.0182 0.0086 0.0097 -3.122 1.467 1.655 -1.114 0.524 0.59 -1.041 0.489 0.552 5 B 11 0.3324 0.9124 -0.2388 0.9394 -0.2977 0.1704 -0.0844 0.2809 0.956 -0.0281 -0.0205 0.0486 -1.085 -0.789 1.874 -0.387 -0.282 0.669 -0.362 -0.263 0.625 6 N 14 0.1335 0.2452 0.9602 0.8226 0.513 -0.2454 -0.5527 0.8226 -0.1333 -0.0028 -0.0011 0.0038 -1.487 -0.562 2.049 -0.531 -0.201 0.731 -0.496 -0.188 0.684 7 H 1 -0.3325 0.9123 -0.239 0.9392 0.2975 -0.1713 0.0852 0.2814 0.9558 -0.0281 -0.0205 0.0486 -1.085 -0.79 1.874 -0.387 -0.282 0.669 -0.362 -0.263 0.625 8 N 14 -0.1346 0.2459 0.9599 0.8224 -0.5126 0.2467 0.5527 0.8227 -0.1333 -0.0028 -0.0011 0.0038 -1.488 -0.561 2.05 -0.531 -0.2 0.731 -0.496 -0.187 0.684 9 H 1 1.0 -9.0E-4 -1.0E-4 9.0E-4 0.994 0.1091 -0.0 -0.1091 0.994 -0.2896 -0.288 0.5776 -11.171 -11.106 22.277 -3.986 -3.963 7.949 -3.726 -3.705 7.431 10 N 14 0.98 0.1978 0.0212 -0.1989 0.9726 0.1205 0.0032 -0.1223 0.9925 -0.1753 -0.1672 0.3425 -23.524 -22.44 45.964 -8.394 -8.007 16.401 -7.847 -7.485 15.332 11 C 13 0.98 -0.1981 -0.02 0.199 0.9724 0.1214 -0.0046 -0.1229 0.9924 -0.1753 -0.1672 0.3425 -23.522 -22.439 45.961 -8.393 -8.007 16.4 -7.846 -7.485 15.331 12 C 13 -0.0017 -0.1018 0.9948 0.4608 0.8828 0.0911 0.8875 -0.4585 -0.0454 -0.1271 0.0532 0.0738 -17.054 7.144 9.91 -6.085 2.549 3.536 -5.689 2.383 3.306 13 C 13 0.8536 0.5184 0.0516 0.0091 -0.1139 0.9934 -0.5209 0.8475 0.102 -0.023 -0.0014 0.0245 -12.294 -0.764 13.058 -4.387 -0.273 4.659 -4.101 -0.255 4.356 14 H 1 5.0E-4 -0.1024 0.9947 -0.4607 0.8829 0.0911 0.8876 0.4583 0.0467 -0.1271 0.0532 0.0739 -17.055 7.144 9.91 -6.086 2.549 3.536 -5.689 2.383 3.306 15 C 13 0.8535 -0.5187 -0.0502 -0.0109 -0.1141 0.9934 0.521 0.8473 0.103 -0.023 -0.0014 0.0245 -12.292 -0.765 13.057 -4.386 -0.273 4.659 -4.1 -0.255 4.355 16 H 1 0.0 0.9957 0.0924 1.0 -1.0E-4 9.0E-4 -9.0E-4 -0.0924 0.9957 -0.3004 -0.2836 0.584 -40.309 -38.061 78.371 -14.383 -13.581 27.965 -13.446 -12.696 26.142 17 C 13 0.0027 -0.0875 0.9962 0.3554 0.9312 0.0809 0.9347 -0.3538 -0.0336 -0.0066 -7.0E-4 0.0073 -3.54 -0.352 3.892 -1.263 -0.126 1.389 -1.181 -0.117 1.298 18 H 1 -0.0044 -0.0879 0.9961 -0.3555 0.9312 0.0806 0.9347 0.3538 0.0353 -0.0066 -7.0E-4 0.0073 -3.54 -0.352 3.892 -1.263 -0.126 1.389 -1.181 -0.118 1.298 19 H 1 PT1891.800S 2024-06-24T17:18:23.000 -14.46243 -14.44161 -14.44160 -10.31450 -10.31449 -10.30337 -10.30258 -10.28282 -10.28281 -10.27090 -6.85938 -1.06409 -1.04503 -0.96654 -0.89486 -0.85848 -0.80773 -0.73623 -0.71732 -0.68184 -0.66485 -0.64447 -0.57453 -0.56339 -0.55312 -0.54405 -0.51689 -0.51179 -0.51083 -0.49428 -0.48322 -0.47680 -0.43883 -0.43009 -0.38501 -0.37587 -0.35207 -0.27987 -0.19045 0.06273 0.09787 0.11579 0.12088 0.13763 0.14466 0.14515 0.16379 0.16673 0.17253 0.17756 0.18439 0.19431 0.21438 0.22490 0.24067 0.24207 0.25068 0.26013 0.27067 0.27708 0.29745 0.30281 0.30994 0.31392 0.32275 0.32570 0.34246 0.34422 0.35400 0.36106 0.37034 0.37954 0.39673 0.39976 0.40083 0.42152 0.43344 0.43480 0.44812 0.45742 0.46447 0.46537 0.47619 0.47988 0.48979 0.50097 0.50479 0.50973 0.52002 0.52458 0.52511 0.53192 0.55108 0.55528 0.55983 0.56973 0.57933 0.58543 0.59977 0.60274 0.60843 0.62035 0.63861 0.65094 0.65801 0.68591 0.69881 0.71062 0.71801 0.73697 0.74843 0.74964 0.76015 0.76018 0.77454 0.78745 0.79334 0.81645 0.82715 0.84122 0.84565 0.85254 0.86311 0.88198 0.88261 0.89410 0.90969 0.92556 0.93103 0.95843 0.95971 1.01074 1.02046 1.02366 1.05324 1.05410 1.06176 1.06675 1.07089 1.07682 1.09848 1.10531 1.12897 1.13270 1.13410 1.13699 1.16308 1.18603 1.20561 1.20603 1.21726 1.21970 1.23906 1.24906 1.24993 1.25705 1.28975 1.29796 1.29813 1.30917 1.32546 1.34631 1.35504 1.35661 1.37608 1.38218 1.39320 1.41194 1.41803 1.41906 1.44328 1.44381 1.46281 1.46313 1.47680 1.49220 1.51178 1.52167 1.52355 1.55132 1.56513 1.56984 1.57836 1.58073 1.60402 1.60419 1.61120 1.61152 1.63699 1.66148 1.68513 1.68642 1.69954 1.71634 1.72208 1.74618 1.76824 1.77738 1.78765 1.79418 1.82627 1.84384 1.84940 1.87039 1.88213 1.91391 1.92672 1.94699 1.95242 1.96248 2.00126 2.00720 2.03460 2.04692 2.06830 2.09586 2.13684 2.14227 2.16406 2.17915 2.21521 2.22865 2.23101 2.23561 2.24821 2.29158 2.32470 2.34681 2.35481 2.37035 2.41958 2.42732 2.42760 2.44433 2.45328 2.48400 2.49751 2.51771 2.51990 2.53010 2.55977 2.59329 2.60477 2.63457 2.69148 2.69667 2.70133 2.70708 2.73216 2.74796 2.76375 2.79167 2.80388 2.80723 2.84587 2.85465 2.87887 2.89017 2.90157 2.91081 2.92215 2.92419 2.93620 2.98407 3.00034 3.00673 3.01390 3.01601 3.02479 3.03147 3.08226 3.09001 3.09756 3.10295 3.10628 3.11423 3.13429 3.13560 3.14232 3.14968 3.17768 3.19299 3.20407 3.21179 3.24050 3.24753 3.24832 3.25218 3.25848 3.27258 3.28764 3.28995 3.29200 3.30238 3.31722 3.31898 3.33612 3.36038 3.36554 3.38338 3.38510 3.40523 3.42638 3.43670 3.46414 3.46843 3.48604 3.49078 3.51593 3.53220 3.54284 3.54704 3.55606 3.56212 3.56441 3.57536 3.59532 3.63243 3.63738 3.64046 3.67279 3.67799 3.68704 3.69714 3.70778 3.73354 3.74112 3.77453 3.78515 3.81011 3.82549 3.83122 3.83543 3.86193 3.87530 3.88566 3.90077 3.91003 3.91566 3.92217 3.95570 3.96061 3.97068 3.97719 3.99102 4.01756 4.02681 4.02962 4.04138 4.05794 4.06891 4.08679 4.10108 4.12474 4.14666 4.16993 4.18341 4.21891 4.22697 4.23508 4.24806 4.25377 4.25496 4.30663 4.35763 4.36288 4.36993 4.38874 4.39918 4.42143 4.43478 4.44590 4.45749 4.46962 4.47689 4.49241 4.51637 4.52997 4.53387 4.55915 4.60980 4.61894 4.65166 4.69506 4.70006 4.70297 4.72754 4.76496 4.77643 4.79225 4.80006 4.81180 4.82692 4.82971 4.83802 4.84919 4.87443 4.87661 4.89873 4.91995 4.94175 4.98534 4.99256 5.02198 5.03560 5.05916 5.07965 5.08917 5.10377 5.10877 5.14196 5.14242 5.16963 5.17228 5.22440 5.23489 5.25877 5.25920 5.26734 5.30056 5.32333 5.33325 5.34420 5.38256 5.39179 5.42854 5.43839 5.44743 5.48325 5.48976 5.51927 5.52860 5.53912 5.59121 5.60124 5.72034 5.73792 5.76701 5.78747 5.79579 5.81138 5.85241 5.88623 6.00278 6.02737 6.07406 6.20901 6.24204 6.26492 6.31168 6.34260 6.43549 6.73078 6.79206 6.98024 6.98105 16.46559 23.01569 23.13827 23.16335 23.21192 23.50141 23.65069 23.82696 32.87708 32.91759 33.12599 -14.45839 -14.44123 -14.44122 -10.31108 -10.31106 -10.30336 -10.30257 -10.28452 -10.28452 -10.26487 -6.85936 -1.06118 -1.03746 -0.96560 -0.88723 -0.85144 -0.80690 -0.72018 -0.71585 -0.68107 -0.66433 -0.64163 -0.56952 -0.55950 -0.55090 -0.54300 -0.51143 -0.50805 -0.50192 -0.49376 -0.48089 -0.46667 -0.43493 -0.42755 -0.37262 -0.35535 -0.33005 -0.27197 0.02913 0.06828 0.09825 0.11667 0.12131 0.13801 0.14489 0.15234 0.16432 0.16782 0.17412 0.18585 0.19153 0.19424 0.21590 0.22879 0.24226 0.24675 0.25619 0.26103 0.27370 0.27738 0.30017 0.30336 0.31032 0.31604 0.32338 0.32659 0.34308 0.34635 0.35621 0.35999 0.37197 0.38506 0.39824 0.40121 0.40148 0.42319 0.43605 0.43758 0.45031 0.46012 0.46499 0.47168 0.47759 0.48077 0.49164 0.50376 0.50503 0.50943 0.52061 0.52509 0.52700 0.53499 0.55369 0.55646 0.56146 0.57032 0.58149 0.58646 0.60140 0.60512 0.61163 0.62113 0.64067 0.65205 0.65899 0.68861 0.70032 0.71067 0.71964 0.73768 0.75118 0.75314 0.76105 0.76225 0.77934 0.79369 0.79428 0.81649 0.82748 0.84124 0.84776 0.85453 0.86574 0.88325 0.88371 0.89472 0.90957 0.92604 0.93139 0.96113 0.96197 1.01202 1.02262 1.02541 1.05341 1.05532 1.06467 1.06836 1.07315 1.07763 1.10205 1.10559 1.13188 1.13481 1.13654 1.14007 1.16427 1.18758 1.20714 1.20864 1.21769 1.22018 1.24234 1.25176 1.25190 1.25877 1.29200 1.29838 1.30022 1.31112 1.33004 1.34775 1.35581 1.35784 1.37745 1.38318 1.39478 1.41481 1.42047 1.42321 1.44388 1.44963 1.46468 1.46632 1.47914 1.49511 1.51541 1.52243 1.52454 1.55549 1.57180 1.57204 1.58198 1.58432 1.60643 1.60669 1.61188 1.61496 1.63782 1.66398 1.68847 1.69093 1.70492 1.72045 1.73379 1.74990 1.77141 1.78255 1.79276 1.79916 1.82694 1.84540 1.85149 1.87191 1.88325 1.91469 1.92787 1.94819 1.95836 1.96614 2.00260 2.00924 2.03486 2.05260 2.07101 2.09785 2.14022 2.14352 2.16601 2.18181 2.21866 2.23130 2.23425 2.23824 2.25220 2.29368 2.32991 2.34906 2.36153 2.37300 2.42058 2.43263 2.43306 2.45028 2.45443 2.48585 2.50099 2.52388 2.52519 2.53278 2.56265 2.59617 2.60835 2.63822 2.69219 2.70026 2.70245 2.70881 2.73603 2.75367 2.76931 2.79390 2.80950 2.81191 2.84891 2.85778 2.87947 2.89369 2.90298 2.91284 2.92297 2.93033 2.93896 2.98556 3.00263 3.00899 3.01710 3.01796 3.02880 3.03553 3.08809 3.09288 3.10068 3.10482 3.10893 3.11914 3.13700 3.14258 3.15072 3.15554 3.18120 3.19825 3.20665 3.21687 3.24536 3.24962 3.25195 3.25562 3.25884 3.27300 3.29448 3.29612 3.29653 3.30303 3.31888 3.32375 3.33901 3.36190 3.36960 3.38280 3.38578 3.40723 3.43294 3.44007 3.46527 3.47462 3.49024 3.49275 3.51825 3.53930 3.54451 3.55353 3.55739 3.56713 3.56738 3.57682 3.59644 3.63305 3.64131 3.64162 3.67408 3.67998 3.68777 3.69996 3.70837 3.73495 3.74140 3.77599 3.78920 3.81182 3.82873 3.83434 3.84200 3.86829 3.87695 3.88648 3.90507 3.91148 3.91691 3.92514 3.95701 3.96173 3.97120 3.97754 3.99355 4.01808 4.02818 4.03149 4.04300 4.06111 4.07029 4.08742 4.10207 4.12580 4.14854 4.17072 4.18600 4.22105 4.22815 4.23845 4.24942 4.25560 4.25742 4.30721 4.36301 4.36931 4.37308 4.38936 4.40029 4.42239 4.43541 4.44876 4.45773 4.47391 4.47953 4.49324 4.52144 4.53144 4.53504 4.56210 4.61230 4.62092 4.65371 4.69691 4.70141 4.70563 4.73023 4.76592 4.77783 4.79388 4.80387 4.81547 4.82910 4.83055 4.83938 4.85189 4.87636 4.87835 4.90114 4.92323 4.94650 4.98728 4.99527 5.02848 5.03799 5.06099 5.08224 5.09930 5.10644 5.11236 5.14406 5.15024 5.17208 5.17394 5.22555 5.24368 5.26041 5.26509 5.27100 5.30966 5.32640 5.33395 5.34685 5.38415 5.39349 5.43028 5.44078 5.44982 5.48573 5.49415 5.52116 5.53031 5.54099 5.59600 5.60471 5.72073 5.73953 5.76985 5.78911 5.79659 5.81532 5.85346 5.88741 6.00345 6.03063 6.07734 6.21088 6.24484 6.26747 6.31353 6.34285 6.43577 6.73162 6.79276 6.98156 6.98162 16.46605 23.01690 23.13830 23.16259 23.21970 23.50503 23.65073 23.82996 32.87812 32.91800 33.12988 2-A. -1.4862 0.0001 -0.0004 1.4862 -61.4668 -52.2648 -70.7076 -0.0007 0.0011 -1.1166 0.0129 9.2149 -9.2278 -0.0007 0.0011 -1.1166 -16.7324 0.0028 -0.0049 -12.5830 0.0007 0.0266 -3.6220 -0.0023 -0.0065 6.2618 -1982.4844 -401.1467 -88.0016 -0.0244 0.0382 0.0006 -7.0042 0.0004 -2.5543 -370.6310 -421.3749 -102.1580 -7.0836 -0.0065 0.0028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 CECILIA 2024-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-461.3370124 S2=0.779119 S2-1=0. 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