Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 37 38 189 (5D, 7F) def2SVP 48 48 C1[X(C7H7BN3)] C1[X(C7H7BN3)] UwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 136.90599999999998 0 2 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.164,1.1637,-.0002;2.5505,1.2011,-.0002;3.2565,0,-.0002;2.5505,-1.2011,0;1.164,-1.1637,.0001;.4958,0,0;4.3483,.0001,-.0002;.544,2.0616,-.0003;3.0629,2.1633,-.0003;3.0629,-2.1632,.0001;.544,-2.0617,.0002;-3.2277,.0003,.7305;-3.2277,-.0002,-.7301;-4.149,.0004,1.3214;-4.1492,-.0004,-1.321;-1.0607,0,0;-1.9463,.0002,1.2462;-1.9465,-.0002,-1.246; /usr/local/CompChem/Gaussian/g16/g16 Output=21.log chk=21.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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 2 2 -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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 2 6 8 3 9 4 7 5 10 6 11 16 13 14 17 15 18 17 18 1.387 1.3419 1.0912 1.3932 1.0901 1.3932 1.0918 1.387 1.0901 1.3419 1.0912 1.5565 1.4606 1.0946 1.3813 1.0946 1.3813 1.5288 1.5288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 17 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 17 18 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 17 17 15 18 18 17 18 18 16 16 121.4096 123.0793 115.5112 118.902 119.5801 121.5178 119.1066 120.4466 120.4468 118.9019 121.5179 119.5801 121.4097 123.0792 115.5111 120.2702 119.8645 119.8653 122.6729 111.9284 125.3987 122.673 111.9285 125.3986 125.4042 125.4047 109.1911 103.476 103.476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 14 14 17 17 13 14 12 15 6 18 6 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 13 13 13 13 17 17 18 18 17 17 18 18 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 18 17 18 15 18 15 18 16 16 16 16 12 12 13 13 0.0031 -179.9984 -179.9991 -0.0007 -0.0015 179.9983 -179.9994 0.0004 -0.0033 -179.9996 179.9983 0.002 0.002 -179.998 179.9982 -0.0017 -0.0004 179.9997 179.9996 -0.0003 0.0001 -179.9997 -180.0 0.0002 -89.9966 90.0 90.0032 -90.0001 0.006 179.9922 179.9923 -0.0215 0.0152 -179.999 0.0162 -179.998 179.9919 -0.0052 179.996 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 200 A 189 A 324 200 513.4925127554 18 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 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01019 0.01411 0.01477 0.01672 0.01827 0.02167 0.02179 0.02200 0.02225 0.02284 0.02369 0.02439 0.02480 0.03994 0.05174 0.11875 0.14864 0.15875 0.15998 0.16000 0.16000 0.16001 0.16117 0.22000 0.22059 0.22576 0.23349 0.24995 0.25048 0.27478 0.29324 0.29799 0.34092 0.34288 0.34606 0.34671 0.34800 0.34803 0.34907 0.42335 0.43278 0.43352 0.46244 0.47033 0.47714 0.49206 0.56013 0.62028 -8.45593702e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.60810 2.57047 2.06270 2.64197 2.06056 2.64198 2.06192 2.60809 2.06056 2.57047 2.06270 2.81376 2.79975 2.07733 2.46772 2.07733 2.46773 2.73194 2.73193 2.11214 2.17306 1.99799 2.08812 2.07853 2.11653 2.07132 2.10594 2.10593 2.08812 2.11652 2.07854 2.11214 2.17306 1.99798 2.09453 2.09433 2.09432 2.17686 1.95058 2.15575 2.17687 1.95058 2.15574 2.13076 2.13076 2.02167 1.75098 1.75098 0.00003 -3.14157 -3.14153 0.00006 -0.00001 3.14158 3.14156 -0.00004 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00002 0.00004 -3.14155 -3.14156 0.00005 -0.00002 3.14158 3.14156 -0.00003 -0.00005 3.14154 3.14153 -0.00006 -0.00006 -3.14155 3.14156 0.00007 -0.00004 3.14158 -0.00006 -3.14155 3.14159 -0.00000 -3.14155 0.00004 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00005 0.00003 0.00005 0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 0.00004 -0.00004 -0.00005 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00006 0.00006 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00003 -0.00004 -0.00000 0.00004 -0.00004 -0.00000 0.00005 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00003 0.00001 -0.00006 0.00001 -0.00006 0.00006 0.00006 0.00003 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00000 0.00005 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00005 0.00005 0.00006 0.00005 -0.00007 0.00004 -0.00008 0.00005 0.00004 0.00006 -0.00005 0.00000 -0.00001 -0.00005 -0.00004 2.60809 2.57047 2.06269 2.64197 2.06056 2.64197 2.06192 2.60809 2.06056 2.57047 2.06269 2.81375 2.79974 2.07732 2.46771 2.07732 2.46771 2.73200 2.73200 2.11216 2.17303 1.99799 2.08814 2.07852 2.11652 2.07128 2.10595 2.10595 2.08814 2.11652 2.07852 2.11216 2.17303 1.99799 2.09448 2.09435 2.09435 2.17682 1.95058 2.15579 2.17683 1.95058 2.15578 2.13080 2.13080 2.02158 1.75102 1.75102 0.00000 -3.14158 -3.14158 0.00001 -0.00000 3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00000 -0.00002 3.14157 -3.14159 -0.00001 0.00001 -3.14156 0.00000 3.14158 3.14159 -0.00001 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.000171 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.313148e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 2 6 8 3 9 4 7 5 10 6 11 16 13 14 17 15 18 17 18 1.3801 1.3602 1.0915 1.3981 1.0904 1.3981 1.0911 1.3801 1.0904 1.3602 1.0915 1.489 1.4816 1.0993 1.3059 1.0993 1.3059 1.4457 1.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 17 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 17 18 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 17 17 15 18 18 17 18 18 16 16 121.0165 124.5071 114.4764 119.6406 119.0912 121.2682 118.678 120.6613 120.6607 119.6406 121.2678 119.0916 121.0165 124.5074 114.476 120.0077 119.9964 119.9958 124.7251 111.7598 123.5151 124.7255 111.7599 123.5146 122.0835 122.0834 115.8331 100.3237 100.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 14 14 17 17 13 14 12 15 6 18 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 13 13 13 13 17 17 18 18 17 17 18 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 18 17 18 15 18 15 18 16 16 16 16 12 12 13 0.0018 -179.9985 -179.9966 0.0032 -0.0005 179.999 179.998 -0.0025 -0.0011 179.9991 179.9992 -0.0007 -0.0008 179.9992 179.9991 -0.0009 0.0021 -179.9974 -179.9979 0.0026 -0.0014 179.999 179.9981 -0.0015 -0.003 179.9969 179.9966 -0.0036 -0.0035 180.0026 -180.0019 0.0041 -0.0021 -180.0006 -0.0037 180.0023 179.9997 -0.0002 180.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0083401234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.164,1.1637,-.0002;2.5505,1.2011,-.0002;3.2565,0,-.0002;2.5505,-1.2011,0;1.164,-1.1637,.0001;.4958,0,0;4.3483,0,-.0002;.544,2.0616,-.0003;3.0628,2.1633,-.0003;3.0629,-2.1632,.0001;.544,-2.0617,.0002;-3.2277,.0003,.7304;-3.2277,-.0002,-.7301;-4.149,.0004,1.3214;-4.1492,-.0004,-1.321;-1.0607,0,0;-1.9463,.0002,1.2462;-1.9464,-.0002,-1.246; 0.000000 1.387020 0.000000 2.394314 1.393201 0.000000 2.741272 2.402160 1.393201 0.000000 2.327381 2.741270 2.394313 1.387019 0.000000 1.341891 2.380013 2.760705 2.380014 1.341891 0.000000 3.390238 2.162057 1.091763 2.162058 3.390238 3.852468 0.000000 1.091229 2.183300 3.407087 3.830364 3.284407 2.062225 4.327014 0.000000 2.145888 1.090081 2.171896 3.403118 3.830696 3.357011 2.516319 2.520944 0.000000 3.830698 3.403119 2.171897 1.090082 2.145888 3.357012 2.516323 4.918812 4.326496 0.000000 3.284407 3.830362 3.407086 2.183300 1.091229 2.062225 4.327014 4.123324 4.918810 2.520943 0.000000 4.601532 5.946700 6.525215 5.946807 4.601662 3.794456 7.611096 4.359863 6.692034 6.692204 4.360106 0.000000 4.601618 5.946778 6.525219 5.946748 4.601584 3.794458 7.611107 4.360021 6.692156 6.692107 4.359955 1.460587 0.000000 5.597143 6.933407 7.522539 6.933541 5.597296 4.829153 8.599465 5.293348 7.644352 7.644568 5.293637 1.094592 2.248908 0.000000 5.597248 6.933509 7.522545 6.933463 5.597198 4.829154 8.599481 5.293545 7.644516 7.644440 5.293449 2.248908 1.094591 2.642401 0.000000 2.510641 3.805686 4.317174 3.805694 2.510651 1.556469 5.408937 2.612529 4.656525 4.656535 2.612546 2.286794 2.286793 3.359170 3.359168 0.000000 3.547014 4.818429 5.350035 4.818481 3.547072 2.741732 6.416804 3.464796 5.596841 5.596919 3.464904 1.381260 2.355423 2.203997 3.382766 1.528831 0.000000 3.547044 4.818472 5.350044 4.818474 3.547056 2.741737 6.416827 3.464850 5.596903 5.596906 3.464866 2.355425 1.381262 3.382768 2.203996 1.528829 2.492246 0.000000 C7H7BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.1698,1.1637,-.0002;2.5563,1.2011,-.0002;3.2623,0,-.0002;2.5564,-1.2011,0;1.1699,-1.1637,.0001;.5016,0,0;4.3541,0,-.0002;.5498,2.0616,-.0003;3.0687,2.1633,-.0003;3.0687,-2.1632,.0001;.5499,-2.0617,.0002;-3.2218,.0003,.7304;-3.2219,-.0002,-.7301;-4.1432,.0004,1.3214;-4.1433,-.0004,-1.321;-1.0548,0,0;-1.9405,.0002,1.2462;-1.9406,-.0002,-1.246; 3.4870723 0.6157584 0.5973339 -14.56288 -14.36433 -14.36425 -10.41106 -10.41106 -10.38667 -10.37376 -10.37373 -10.28820 -10.28792 -6.85731 -1.13863 -0.97307 -0.94426 -0.93068 -0.83701 -0.80080 -0.79335 -0.72382 -0.69360 -0.64817 -0.61860 -0.60761 -0.59118 -0.58431 -0.56434 -0.51640 -0.51472 -0.50998 -0.45491 -0.44894 -0.41983 -0.40931 -0.40911 -0.30047 -0.28632 -0.26703 -0.22811 -0.03852 -0.00771 0.09726 0.14229 0.14380 0.15004 0.15126 0.15838 0.17578 0.20693 0.20875 0.21878 0.23857 0.28743 0.29081 0.29635 0.31649 0.31922 0.32252 0.38074 0.38906 0.39631 0.40241 0.43477 0.45931 0.46595 0.47510 0.48379 0.50353 0.50920 0.52301 0.53963 0.54631 0.55923 0.58153 0.58245 0.61358 0.62073 0.62829 0.66777 0.67809 0.68574 0.69268 0.69283 0.70429 0.70574 0.71649 0.73726 0.74601 0.75782 0.78000 0.78018 0.79533 0.82396 0.82956 0.83987 0.86356 0.94353 0.96117 0.98624 1.01214 1.01798 1.02914 1.04034 1.09224 1.12177 1.16948 1.17478 1.19510 1.21381 1.23989 1.25604 1.25941 1.27476 1.27692 1.31868 1.31974 1.34015 1.37436 1.37728 1.38729 1.42175 1.52016 1.52673 1.54470 1.54959 1.58978 1.62201 1.70320 1.70555 1.72176 1.76816 1.77243 1.77660 1.79731 1.80022 1.81029 1.81198 1.86203 1.88930 1.94977 1.95775 1.99046 1.99553 1.99910 2.00194 2.02513 2.03713 2.05887 2.08562 2.08694 2.11802 2.14729 2.15645 2.25253 2.29201 2.32496 2.33084 2.36377 2.36808 2.38101 2.42900 2.45598 2.47103 2.56112 2.58294 2.58452 2.63568 2.64399 2.67100 2.72002 2.73764 2.74120 2.74784 2.77830 2.80743 2.83302 2.86029 2.86872 2.94022 2.94219 2.98038 3.03114 3.08087 3.16073 3.16455 3.18727 3.33073 3.35133 3.41247 3.70406 -14.56328 -14.36441 -14.36433 -10.41075 -10.41075 -10.38665 -10.37372 -10.37370 -10.28496 -10.28471 -6.85395 -1.13812 -0.97262 -0.93689 -0.93013 -0.83389 -0.79993 -0.79243 -0.71552 -0.68424 -0.64755 -0.61732 -0.60578 -0.58747 -0.58390 -0.56040 -0.51460 -0.51196 -0.50691 -0.45414 -0.44446 -0.40882 -0.40678 -0.38558 -0.29655 -0.27639 -0.26621 -0.03846 -0.00743 0.00261 0.09755 0.14184 0.15019 0.15135 0.16186 0.17645 0.19385 0.20882 0.21998 0.22035 0.24179 0.28649 0.29103 0.29642 0.31664 0.31886 0.32432 0.38248 0.39467 0.40169 0.41142 0.43483 0.45952 0.48099 0.48300 0.48443 0.50508 0.50983 0.52526 0.54334 0.55383 0.55933 0.58470 0.58820 0.61798 0.62260 0.62841 0.67107 0.67814 0.69060 0.70009 0.70492 0.70672 0.70736 0.72100 0.73780 0.74697 0.75990 0.78078 0.78102 0.79941 0.82955 0.82971 0.84072 0.86579 0.94692 0.96101 0.99101 1.01283 1.01935 1.02973 1.04059 1.09517 1.12239 1.16875 1.18028 1.21407 1.21996 1.24150 1.25652 1.25984 1.27780 1.27824 1.31875 1.32735 1.34892 1.37453 1.37920 1.38897 1.43261 1.52259 1.54899 1.55768 1.55862 1.60597 1.62551 1.70435 1.70625 1.72194 1.77006 1.77303 1.77693 1.79768 1.80203 1.81033 1.81245 1.86352 1.89381 1.95092 1.95794 1.99244 1.99561 1.99917 2.00191 2.03557 2.04220 2.07939 2.09017 2.09555 2.11867 2.14728 2.15688 2.25266 2.29464 2.32533 2.33156 2.36733 2.37602 2.39120 2.43056 2.45584 2.47178 2.56614 2.58362 2.58835 2.63648 2.65381 2.67212 2.72622 2.73764 2.74152 2.74936 2.78085 2.81100 2.83974 2.86348 2.87118 2.94172 2.94784 2.98102 3.03148 3.08215 3.16140 3.16504 3.18909 3.33140 3.35445 3.41648 3.70435 2-A. 9.3163 0.0001 -0.0004 9.3163 -49.7514 -54.2565 -75.9625 -0.0002 -0.0011 -0.0026 10.2387 5.7336 -15.9723 -0.0002 -0.0011 -0.0026 50.7238 0.0001 -0.0019 23.5760 0.0006 0.0001 15.3730 0.0002 -0.0009 -0.0012 -1752.0797 -253.4638 -266.1781 -0.0017 0.0234 -0.0003 -0.0116 0.0453 -0.0062 -377.0454 -425.6309 -95.3212 -0.0033 0.0135 -0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0894,1.0892,.4491;2.4693,1.1121,.4583;3.1824,.0005,-.0004;2.4695,-1.1113,-.4589;1.0896,-1.0889,-.4493;.4094,.0001,0;4.2735,.0007,-.0006;.455,1.9103,.7879;2.9823,2.0016,.8251;2.9827,-2.0007,-.8259;.4554,-1.9102,-.788;-3.0603,.6842,.283;-3.0601,-.6853,-.2821;-3.9639,1.2629,.5219;-3.9636,-1.2644,-.5208;-1.0795,-.0002,.0002;-1.8475,1.132,.4674;-1.8473,-1.1326,-.4669; 0.000000 1.380145 0.000000 2.401653 1.398070 0.000000 2.751682 2.405242 1.398073 0.000000 2.356086 2.751682 2.401653 1.380142 0.000000 1.360233 2.385318 2.772919 2.385317 1.360235 0.000000 3.394949 2.168180 1.091122 2.168177 3.394945 3.864041 0.000000 1.091532 2.191597 3.421594 3.839706 3.305835 2.066878 4.341568 0.000000 2.134749 1.090401 2.173959 3.406243 3.841594 3.362561 2.520477 2.529223 0.000000 3.841594 3.406241 2.173958 1.090401 2.134750 3.362564 2.520465 4.928460 4.329506 0.000000 3.305832 3.839706 3.421598 2.191598 1.091532 2.066875 4.341567 4.132740 4.928460 2.529233 0.000000 4.172687 5.548892 6.286390 5.861196 4.571864 3.547869 7.371033 3.757057 6.208255 6.704982 4.498690 0.000000 4.571869 5.861201 6.286386 5.548878 4.172676 3.547868 7.371027 4.498711 6.704985 6.208243 3.757031 1.481565 0.000000 5.056732 6.435227 7.275649 6.927323 5.657902 4.581826 8.349858 4.473930 6.991895 7.792502 5.595936 1.099274 2.293234 0.000000 5.657906 6.927325 7.275639 6.435206 5.056715 4.581822 8.349845 5.595957 7.792505 6.991873 4.473896 2.293239 1.099275 2.733953 0.000000 2.468284 3.747171 4.261896 3.747164 2.468277 1.488977 5.353018 2.573972 4.602866 4.602861 2.573953 2.114689 2.114686 3.191726 3.191723 0.000000 2.937274 4.316884 5.176778 4.952547 3.794656 2.567831 6.242260 2.451565 4.920526 5.900663 4.016755 1.305861 2.309712 2.121065 3.346114 1.445680 0.000000 3.794656 4.952544 5.176767 4.316865 2.937258 2.567827 6.242246 4.016770 5.900660 4.920509 2.451535 2.309716 1.305864 3.346115 2.121064 1.445677 2.449775 0.000000 C7H7BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0908,1.178,0;2.4707,1.2026,0;3.1836,0,0;2.4707,-1.2026,0;1.0908,-1.178,0;.4107,0,0;4.2748,0,0;.4565,2.0664,-.0001;2.9838,2.1648,0;2.9838,-2.1648,0;.4565,-2.0664,.0001;-3.059,.7408,0;-3.0589,-.7408,-.0001;-3.9624,1.367,.0001;-3.9624,-1.367,-.0001;-1.0783,0,0;-1.8461,1.2249,0;-1.8461,-1.2249,0; 3.4847494 0.7217955 0.5979436 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= 200 200 200 200 200 MxSgAt= 18 MxSgA2= 18. 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= 200 200 200 200 200 MxSgAt= 18 MxSgA2= 18. 1 0.7578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C N H H H H H C C H H B N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 14 14 0.02852 0.00410 0.00025 0.00410 0.02852 -0.02798 -0.00002 0.00018 0.00001 0.00001 0.00018 0.03955 0.03955 -0.00489 -0.00489 0.05887 -0.01654 -0.01654 32.06612 4.61342 0.28291 4.61301 32.06549 -9.03929 -0.08335 0.81315 0.05544 0.05542 0.81298 44.46505 44.46619 -21.85834 -21.85856 84.44532 -5.34332 -5.34358 11.44199 1.64618 0.10095 1.64604 11.44177 -3.22544 -0.02974 0.29015 0.01978 0.01978 0.29009 15.86624 15.86664 -7.79960 -7.79968 30.13219 -1.90663 -1.90672 10.69611 1.53887 0.09437 1.53874 10.69590 -3.01518 -0.02780 0.27124 0.01849 0.01849 0.27118 14.83195 14.83232 -7.29116 -7.29123 28.16793 -1.78234 -1.78243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.011091 0.006078 0.001449 0.006078 0.011091 -0.005971 0.001300 0.003686 0.001558 0.001558 0.003686 -0.163982 -0.163983 0.006177 0.006183 -0.122859 -0.038231 -0.038231 -0.005295 -0.001613 -0.001454 -0.001613 -0.005296 0.011777 -0.000641 0.002417 -0.000435 -0.000435 0.002416 0.322394 0.322399 -0.004471 -0.004471 0.243761 0.080174 0.080169 -0.005796 -0.004464 0.000005 -0.004464 -0.005796 -0.005807 -0.000659 -0.006103 -0.001122 -0.001122 -0.006103 -0.158413 -0.158416 -0.001707 -0.001712 -0.120902 -0.041943 -0.041937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.005508 0.001149 0.000000 -0.001149 -0.005508 -0.000000 0.000000 0.005290 0.001069 -0.001069 -0.005290 0.000057 -0.000039 -0.000008 0.000008 0.000002 0.000042 -0.000027 -0.000004 0.000000 -0.000000 -0.000000 0.000003 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.005253 0.005254 -0.026086 0.026086 -0.000000 0.015209 -0.015209 -0.000001 -0.000000 -0.000000 -0.000000 -0.000001 -0.000004 -0.000000 -0.000002 -0.000000 -0.000000 -0.000001 -0.000151 -0.000152 0.000003 0.000002 -0.000016 -0.000034 -0.000030 -0.2916 0.9565 -2.0E-4 2.0E-4 3.0E-4 1.0 0.9565 0.2916 -2.0E-4 -0.007 -0.0058 0.0128 -0.936 -0.778 1.714 -0.334 -0.278 0.611 -0.312 -0.259 0.572 1 C 13 -0.0 1.0E-4 1.0 -0.1447 0.9895 -1.0E-4 0.9895 0.1447 0.0 -0.0045 -0.0018 0.0062 -0.599 -0.239 0.838 -0.214 -0.085 0.299 -0.2 -0.08 0.28 2 C 13 -0.0 1.0 2.0E-4 1.0E-4 -2.0E-4 1.0 1.0 0.0 -1.0E-4 -0.0015 0.0 0.0014 -0.195 0.001 0.194 -0.07 0.0 0.069 -0.065 0.0 0.065 3 C 13 1.0E-4 1.0E-4 1.0 0.1447 0.9895 -2.0E-4 0.9895 -0.1447 -0.0 -0.0045 -0.0018 0.0062 -0.599 -0.239 0.838 -0.214 -0.085 0.299 -0.2 -0.08 0.28 4 C 13 0.2916 0.9565 -3.0E-4 -1.0E-4 3.0E-4 1.0 0.9565 -0.2916 2.0E-4 -0.007 -0.0058 0.0128 -0.936 -0.778 1.714 -0.334 -0.278 0.611 -0.312 -0.259 0.572 5 C 13 1.0 0.0 8.0E-4 -8.0E-4 2.0E-4 1.0 -0.0 1.0 -2.0E-4 -0.006 -0.0058 0.0118 -0.23 -0.224 0.454 -0.082 -0.08 0.162 -0.077 -0.075 0.152 6 N 14 0.0 0.0019 1.0 -0.0 1.0 -0.0019 1.0 0.0 -0.0 -7.0E-4 -6.0E-4 0.0013 -0.352 -0.342 0.694 -0.126 -0.122 0.248 -0.117 -0.114 0.231 7 H 1 -0.0 2.0E-4 1.0 -0.6637 0.748 -1.0E-4 0.748 0.6637 -1.0E-4 -0.0061 -0.0023 0.0084 -3.256 -1.215 4.471 -1.162 -0.433 1.595 -1.086 -0.405 1.491 8 H 1 0.0 1.0E-4 1.0 -0.3988 0.917 -1.0E-4 0.917 0.3988 -1.0E-4 -0.0011 -9.0E-4 0.002 -0.599 -0.48 1.079 -0.214 -0.171 0.385 -0.2 -0.16 0.36 9 H 1 0.0 1.0E-4 1.0 0.3988 0.917 -1.0E-4 0.917 -0.3988 0.0 -0.0011 -9.0E-4 0.002 -0.599 -0.48 1.079 -0.214 -0.171 0.385 -0.2 -0.16 0.36 10 H 1 1.0E-4 2.0E-4 1.0 0.6636 0.7481 -2.0E-4 0.7481 -0.6636 0.0 -0.0061 -0.0023 0.0084 -3.256 -1.215 4.471 -1.162 -0.433 1.595 -1.086 -0.405 1.491 11 H 1 0.8568 1.0E-4 0.5156 -0.5156 3.0E-4 0.8568 1.0E-4 1.0 -3.0E-4 -0.1671 -0.1553 0.3224 -22.429 -20.833 43.262 -8.003 -7.434 15.437 -7.481 -6.949 14.431 12 C 13 0.8568 -1.0E-4 -0.5157 0.5157 3.0E-4 0.8568 -1.0E-4 1.0 -3.0E-4 -0.1671 -0.1553 0.3224 -22.429 -20.834 43.263 -8.003 -7.434 15.437 -7.482 -6.949 14.431 13 C 13 0.6521 2.0E-4 0.7581 1.0E-4 1.0 -3.0E-4 0.7581 -2.0E-4 -0.6521 -0.0241 -0.0045 0.0286 -12.884 -2.385 15.269 -4.597 -0.851 5.448 -4.298 -0.796 5.093 14 H 1 -0.6521 2.0E-4 0.7582 -0.0 1.0 -3.0E-4 0.7582 2.0E-4 0.6521 -0.0241 -0.0045 0.0286 -12.884 -2.385 15.269 -4.597 -0.851 5.448 -4.298 -0.796 5.093 15 H 1 1.0 -0.0 0.0 -0.0 0.0 1.0 0.0 1.0 -0.0 -0.1229 -0.1209 0.2438 -21.035 -20.7 41.736 -7.506 -7.386 14.892 -7.017 -6.905 13.921 16 B 11 -0.6629 4.0E-4 0.7487 0.7487 -1.0E-4 0.6629 3.0E-4 1.0 -2.0E-4 -0.0554 -0.0248 0.0802 -2.137 -0.955 3.092 -0.763 -0.341 1.103 -0.713 -0.319 1.031 17 N 14 3.66529767e+00 2.19292167e-05 -1.51456567e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 7 7 -0.000979942 0.002925663 0.000004010 -0.001107310 0.000083931 -0.000005194 -0.000692050 0.000000128 0.000006940 -0.001107224 -0.000084052 -0.000001708 -0.000980707 -0.002926024 0.000000800 -0.009232143 -0.000000200 -0.000001612 -0.000070664 -0.000000129 -0.000001612 0.000593812 0.000279095 -0.000000291 -0.000278271 -0.000002183 -0.000000296 -0.000278322 0.000002528 -0.000000434 0.000593976 -0.000279011 0.000000084 0.069528961 -0.000045947 0.001458587 0.069529489 0.000043568 -0.001465668 0.003049546 0.000002327 0.006843554 0.003048195 -0.000002230 -0.006844166 -0.097588978 0.000004378 0.000005182 -0.017016016 0.000019942 -0.037562491 -0.017012353 -0.000021784 0.037564313 0.097588978 0.020556160 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7565 0.7562 0.7563 0.7562 0.7562 0.7562 0.7573 0.7563 0.7542 0.7562 0.7570 0.7860 0.7715 0.7770 0.7847 0.7667 0.7736 0.7745 0.7755 0.7761 0.7762 0.7762 open 1 1 1 -459.574704230133 -459.574704831374 -0.000000601241 -459.574704882058 -0.000000050683 -459.574704889332 -0.000000007274 -459.574704891507 -0.000000002175 -459.574704891856 -0.000000000349 -459.574704892063 -0.000000000207 -459.574704892157 -0.000000000094 -459.574704892230 -0.000000000072 -459.574704892252 -0.000000000022 -459.574704892256 -0.000000000004 -459.574704892 11 0.7763 4.548459894652e+02 -2.119354417243e+03 6.783015203868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572779022 LenY= 1572738581 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. 0.7763 (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 C C C C C N H H H H H C C H H B N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 14 14 0.03276 -0.02506 0.03648 -0.02506 0.03276 -0.05543 -0.00296 -0.00253 0.00116 0.00116 -0.00253 0.03370 0.03370 -0.00411 -0.00411 0.04510 -0.02178 -0.02178 36.82649 -28.17057 41.01092 -28.17027 36.82565 -17.90941 -13.23768 -11.31140 5.17832 5.17827 -11.31114 37.88675 37.88904 -18.36841 -18.36891 64.69193 -7.03751 -7.03796 13.14061 -10.05196 14.63372 -10.05185 13.14031 -6.39052 -4.72353 -4.03619 1.84775 1.84774 -4.03610 13.51893 13.51975 -6.55431 -6.55448 23.08369 -2.51116 -2.51132 12.28400 -9.39669 13.67977 -9.39659 12.28372 -5.97394 -4.41562 -3.77308 1.72730 1.72728 -3.77299 12.63766 12.63842 -6.12704 -6.12721 21.57891 -2.34746 -2.34761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.088599 0.046608 -0.099239 0.046608 -0.088597 0.065729 0.015140 -0.001644 0.004275 0.004275 -0.001643 -0.138042 -0.138047 0.003668 0.003668 -0.102271 -0.003960 -0.003955 -0.092447 0.039861 -0.109103 0.039861 -0.092445 0.073359 -0.014732 0.005300 -0.001446 -0.001446 0.005299 -0.134581 -0.134585 -0.000095 -0.000094 -0.107229 -0.004954 -0.004949 0.181047 -0.086470 0.208342 -0.086469 0.181042 -0.139089 -0.000408 -0.003656 -0.002829 -0.002829 -0.003656 0.272623 0.272632 -0.003573 -0.003573 0.209501 0.008914 0.008904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.001568 -0.003219 0.000000 0.003218 0.001568 0.000000 -0.000000 -0.006952 -0.002730 0.002730 0.006951 -0.005961 0.005961 -0.021883 0.021883 -0.000000 0.009971 -0.009970 -0.000003 0.000001 0.000001 -0.000002 0.000005 -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000010 -0.000001 0.000000 -0.000001 -0.000001 -0.000007 0.000012 -0.000001 0.000001 -0.000001 0.000014 -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000035 -0.000012 -0.000000 0.000000 -0.000005 -0.000002 0.000011 0.3352 0.9421 -0.0 0.9421 -0.3352 0.0 -0.0 0.0 1.0 -0.093 -0.088 0.181 -12.48 -11.814 24.295 -4.453 -4.216 8.669 -4.163 -3.941 8.104 1 C 13 -0.0 0.0 1.0 0.3718 0.9283 -0.0 0.9283 -0.3718 0.0 -0.0865 0.0386 0.0479 -11.603 5.176 6.427 -4.14 1.847 2.293 -3.87 1.727 2.144 2 C 13 -0.0 1.0 -0.0 1.0 0.0 -0.0 0.0 0.0 1.0 -0.1091 -0.0992 0.2083 -14.641 -13.317 27.957 -5.224 -4.752 9.976 -4.884 -4.442 9.326 3 C 13 0.0 0.0 1.0 -0.3718 0.9283 0.0 0.9283 0.3718 -0.0 -0.0865 0.0386 0.0479 -11.603 5.176 6.427 -4.14 1.847 2.293 -3.87 1.727 2.144 4 C 13 -0.3352 0.9421 -0.0 0.9421 0.3352 -0.0 0.0 1.0E-4 1.0 -0.093 -0.088 0.181 -12.48 -11.814 24.294 -4.453 -4.216 8.669 -4.163 -3.941 8.104 5 C 13 0.0 0.0 1.0 1.0 -0.0 -0.0 0.0 1.0 -0.0 -0.1391 0.0657 0.0734 -5.364 2.535 2.829 -1.914 0.905 1.01 -1.789 0.846 0.944 6 N 14 0.0 1.0 -0.0 0.0 0.0 1.0 1.0 -0.0 -0.0 -0.0147 -4.0E-4 0.0151 -7.86 -0.218 8.078 -2.805 -0.078 2.882 -2.622 -0.073 2.695 7 H 1 0.8505 0.5259 0.0 -1.0E-4 -0.0 1.0 -0.5259 0.8505 -0.0 -0.0059 -0.0037 0.0096 -3.171 -1.951 5.121 -1.131 -0.696 1.827 -1.058 -0.651 1.708 8 H 1 0.0 0.0 1.0 0.3719 0.9283 -0.0 0.9283 -0.3719 0.0 -0.0028 -0.0025 0.0054 -1.509 -1.355 2.864 -0.539 -0.484 1.022 -0.503 -0.452 0.955 9 H 1 -0.0 1.0E-4 1.0 -0.3719 0.9283 -1.0E-4 0.9283 0.3719 -0.0 -0.0028 -0.0025 0.0054 -1.509 -1.355 2.864 -0.539 -0.484 1.022 -0.503 -0.452 0.955 10 H 1 0.8505 -0.5259 -0.0 0.0 0.0 1.0 0.5259 0.8505 -0.0 -0.0059 -0.0037 0.0096 -3.17 -1.951 5.121 -1.131 -0.696 1.827 -1.058 -0.651 1.708 11 H 1 0.7996 0.6005 1.0E-4 -0.6005 0.7996 1.0E-4 0.0 -1.0E-4 1.0 -0.1425 -0.1301 0.2726 -19.125 -17.459 36.583 -6.824 -6.23 13.054 -6.379 -5.824 12.203 12 C 13 0.7996 -0.6005 0.0 0.6005 0.7996 0.0 -0.0 -0.0 1.0 -0.1425 -0.1301 0.2726 -19.125 -17.459 36.585 -6.824 -6.23 13.054 -6.38 -5.824 12.203 13 C 13 0.6761 0.7368 1.0E-4 -0.0 -1.0E-4 1.0 0.7368 -0.6761 -0.0 -0.0202 -0.0036 0.0238 -10.765 -1.907 12.672 -3.841 -0.68 4.522 -3.591 -0.636 4.227 14 H 1 -0.6762 0.7368 -0.0 -0.0 -0.0 1.0 0.7368 0.6762 0.0 -0.0202 -0.0036 0.0238 -10.766 -1.907 12.672 -3.841 -0.68 4.522 -3.591 -0.636 4.227 15 H 1 0.0 1.0 0.0 1.0 -0.0 0.0 -0.0 -0.0 1.0 -0.1072 -0.1023 0.2095 -18.359 -17.51 35.87 -6.551 -6.248 12.799 -6.124 -5.841 11.965 16 B 11 -0.6893 0.7245 0.0 0.7245 0.6893 8.0E-4 -5.0E-4 -5.0E-4 1.0 -0.0144 0.0055 0.0089 -0.557 0.213 0.344 -0.199 0.076 0.123 -0.186 0.071 0.115 17 N 14 PT4322.200S 2024-06-25T09:56:16.000 -14.53653 -14.38224 -14.38212 -10.37778 -10.37777 -10.35552 -10.34712 -10.34710 -10.31059 -10.31038 -6.84560 -1.10871 -1.01199 -0.94506 -0.90903 -0.89737 -0.77408 -0.77090 -0.72828 -0.67796 -0.62435 -0.60159 -0.60150 -0.58393 -0.56000 -0.55620 -0.55580 -0.49378 -0.48552 -0.46722 -0.45986 -0.45477 -0.42396 -0.38886 -0.33389 -0.32444 -0.31400 -0.22562 -0.02775 0.01768 0.12224 0.14892 0.15743 0.16336 0.18368 0.19019 0.20183 0.20235 0.21902 0.22274 0.22541 0.27714 0.30845 0.32034 0.32696 0.34257 0.34880 0.38248 0.39442 0.40580 0.41896 0.45296 0.45564 0.46663 0.47820 0.50951 0.52450 0.52583 0.52900 0.54771 0.56984 0.57993 0.59157 0.59302 0.60595 0.63880 0.64932 0.66270 0.69419 0.70035 0.71154 0.71745 0.72057 0.72084 0.75506 0.76650 0.76863 0.77446 0.77520 0.78781 0.80072 0.82171 0.82477 0.87237 0.93678 0.95282 0.97676 0.98024 1.00453 1.04242 1.05315 1.06158 1.07824 1.10060 1.14378 1.15971 1.18697 1.21823 1.23104 1.23946 1.24381 1.28289 1.30224 1.31733 1.32102 1.35092 1.38944 1.40451 1.40732 1.41768 1.44250 1.53333 1.56216 1.58202 1.61208 1.68813 1.71733 1.72646 1.75287 1.78425 1.79598 1.80077 1.81679 1.82232 1.83508 1.84959 1.96770 1.97710 1.97790 1.98025 1.98302 1.99969 2.01921 2.02251 2.02517 2.03703 2.08457 2.09434 2.12926 2.14532 2.18265 2.19808 2.26093 2.32117 2.33933 2.36226 2.37697 2.39224 2.39358 2.45226 2.45711 2.47712 2.54356 2.63346 2.64669 2.67284 2.68485 2.69358 2.75743 2.76535 2.76733 2.80061 2.82794 2.82843 2.86205 2.88198 2.93671 2.95362 2.98668 3.01765 3.06908 3.09605 3.19462 3.20254 3.27188 3.32927 3.41748 3.52767 3.72698 -14.53824 -14.38269 -14.38257 -10.37572 -10.37571 -10.35320 -10.34825 -10.34824 -10.30785 -10.30767 -6.84290 -1.10856 -1.00671 -0.94320 -0.90659 -0.89510 -0.77087 -0.76708 -0.71733 -0.67452 -0.62167 -0.59715 -0.59704 -0.58316 -0.55635 -0.55525 -0.55113 -0.49040 -0.48491 -0.45833 -0.45209 -0.44420 -0.41339 -0.38120 -0.32777 -0.32156 -0.31383 -0.03081 0.01338 0.02283 0.12275 0.16315 0.17080 0.17698 0.18529 0.19171 0.20327 0.20970 0.22140 0.22356 0.22696 0.27792 0.31115 0.32156 0.32727 0.34448 0.34809 0.38367 0.39979 0.41933 0.42871 0.45364 0.46666 0.46794 0.47906 0.51004 0.52798 0.52932 0.53672 0.55386 0.57127 0.58211 0.59385 0.60383 0.61023 0.64892 0.65071 0.67448 0.69514 0.70296 0.71447 0.71935 0.72294 0.72424 0.75711 0.76817 0.76965 0.77615 0.77834 0.79125 0.80312 0.82310 0.82686 0.87205 0.93892 0.95086 0.97767 0.98185 1.00502 1.04413 1.05401 1.06214 1.08047 1.11701 1.14365 1.15902 1.20996 1.21822 1.23366 1.23976 1.24561 1.28482 1.30543 1.32111 1.32193 1.36262 1.39255 1.40574 1.41168 1.42160 1.44362 1.53975 1.57528 1.60056 1.61626 1.69072 1.71786 1.72963 1.75441 1.78774 1.79697 1.80336 1.82087 1.82206 1.83846 1.84972 1.97158 1.97893 1.98204 1.98345 1.99187 2.00491 2.01995 2.02667 2.02682 2.04216 2.09910 2.10357 2.13349 2.14696 2.18426 2.19758 2.26619 2.32378 2.35024 2.36583 2.38658 2.39386 2.39606 2.45561 2.45928 2.47848 2.54690 2.63719 2.64613 2.67515 2.68872 2.70061 2.75883 2.76596 2.76798 2.80556 2.82993 2.83178 2.86354 2.88885 2.93877 2.95486 2.98996 3.01873 3.07012 3.09730 3.19578 3.20362 3.27306 3.33069 3.42031 3.52971 3.72781 2-A. 2.15988701e+00 1.20216246e-06 -1.69570363e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4899 0.0000 -0.0000 5.4899 -50.4144 -63.3000 -65.6624 0.0000 0.0000 -0.0005 9.3779 -3.5077 -5.8701 0.0000 0.0000 -0.0005 21.5017 0.0001 0.0000 26.4856 -0.0002 -0.0001 -1.5376 0.0000 -0.0002 0.0001 -1659.7410 -450.2105 -68.2669 -0.0005 -0.0015 0.0005 -0.0025 -0.0002 -0.0003 -378.5107 -362.1564 -95.0336 0.0002 0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -459.5747049 0.776267 0. 0.750525 8.012E-9 6.962E-6 6.9722015,-2.8630693,-4.1091322,0.0017774,-0.0015694,0.6188965 C01 [X(C7H7B1N3)] 2.159887 0.0003745 -0.0003035 0.000001361 -0.000007877 -0.000005427 -0.000003078 -0.000003083 -0.000001391 0.000006931 -0.000001705 -0.000000362 -0.000000108 0.000004540 0.000001958 -0.000000838 0.000008549 0.000003706 0.000001578 -0.000000973 0.000001156 -0.000000458 0.000000477 0.000000094 0.000002133 -0.000003487 0.000001104 0.000000844 0.000000960 -0.000000576 0.000000208 -0.000001168 0.000000670 0.000002839 0.000003144 -0.000000615 -0.000009045 0.000006851 -0.000004444 -0.000007083 -0.000011446 0.000007932 -0.000001912 -0.000005575 -0.000002207 -0.000001971 0.000007226 0.000000470 0.000036062 0.000001252 0.000001172 -0.000012008 0.000005813 0.000004226 -0.000015454 -0.000003498 -0.000007466 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0894,1.0892,.4491;2.4693,1.1121,.4583;3.1824,.0005,-.0004;2.4695,-1.1113,-.4589;1.0896,-1.0889,-.4493;.4094,0,0;4.2735,.0007,-.0006;.455,1.9103,.7879;2.9823,2.0016,.8251;2.9827,-2.0007,-.8259;.4554,-1.9102,-.788;-3.0603,.6842,.283;-3.0601,-.6853,-.2821;-3.9639,1.2629,.5219;-3.9636,-1.2644,-.5208;-1.0795,-.0002,.0002;-1.8475,1.132,.4674;-1.8473,-1.1326,-.4669; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 48 C1[X(C7H7BN3)] UwB97XD def2SVP Freq #PGeom=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 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0894,1.0892,.4491;2.4693,1.1121,.4583;3.1824,.0005,-.0004;2.4695,-1.1113,-.4589;1.0896,-1.0889,-.4493;.4094,.0001,0;4.2735,.0007,-.0006;.455,1.9103,.7879;2.9823,2.0016,.8251;2.9827,-2.0007,-.8259;.4554,-1.9102,-.788;-3.0603,.6842,.283;-3.0601,-.6853,-.2821;-3.9639,1.2629,.5219;-3.9636,-1.2644,-.5208;-1.0795,-.0002,.0002;-1.8475,1.132,.4674;-1.8473,-1.1326,-.4669; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 2 6 8 3 9 4 7 5 10 6 11 16 13 14 17 15 18 17 18 1.3801 1.3602 1.0915 1.3981 1.0904 1.3981 1.0911 1.3801 1.0904 1.3602 1.0915 1.489 1.4816 1.0993 1.3059 1.0993 1.3059 1.4457 1.4457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 17 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 17 18 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 17 17 15 18 18 17 18 18 16 16 121.0165 124.5071 114.4764 119.6406 119.0912 121.2682 118.678 120.6613 120.6607 119.6406 121.2678 119.0916 121.0165 124.5074 114.476 120.0077 119.9964 119.9958 124.7251 111.7598 123.5151 124.7255 111.7599 123.5146 122.0835 122.0834 115.8331 100.3237 100.3236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 14 14 17 17 13 14 12 15 6 18 6 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 13 13 13 13 17 17 18 18 17 17 18 18 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 18 17 18 15 18 15 18 16 16 16 16 12 12 13 13 0.0018 -179.9985 -179.9966 0.0032 -0.0005 179.999 179.998 -0.0025 -0.0011 179.9991 179.9992 -0.0007 -0.0008 179.9992 179.9991 -0.0009 0.0021 -179.9974 -179.9979 0.0026 -0.0014 179.999 179.9981 -0.0015 -0.003 179.9969 179.9966 -0.0036 -0.0035 -179.9974 179.9981 0.0041 -0.0021 179.9994 -0.0037 -179.9977 179.9997 -0.0002 -179.9973 0.0025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01072 0.01481 0.01537 0.01610 0.01771 0.01846 0.02299 0.02404 0.02502 0.02746 0.02949 0.03028 0.03057 0.04027 0.05333 0.10373 0.10643 0.11540 0.11550 0.11779 0.12106 0.12119 0.12526 0.15120 0.18152 0.19716 0.20653 0.21344 0.22353 0.22952 0.29880 0.31360 0.31904 0.34448 0.35145 0.35542 0.36793 0.36919 0.37070 0.37071 0.37127 0.43492 0.44827 0.47939 0.49257 0.51132 0.54490 0.63493 Angle between quadratic step and forces= 49.43 degrees. 1 2 0.00005920 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.60810 2.57047 2.06270 2.64197 2.06056 2.64198 2.06192 2.60809 2.06056 2.57047 2.06270 2.81376 2.79975 2.07733 2.46772 2.07733 2.46773 2.73194 2.73193 2.11214 2.17306 1.99799 2.08812 2.07853 2.11653 2.07132 2.10594 2.10593 2.08812 2.11652 2.07854 2.11214 2.17306 1.99798 2.09453 2.09433 2.09432 2.17686 1.95058 2.15575 2.17687 1.95058 2.15574 2.13076 2.13076 2.02167 1.75098 1.75098 0.00003 -3.14157 -3.14153 0.00006 -0.00001 3.14158 3.14156 -0.00004 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00002 0.00004 -3.14155 -3.14156 0.00005 -0.00002 3.14158 3.14156 -0.00003 -0.00005 3.14154 3.14153 -0.00006 -0.00006 -3.14155 3.14156 0.00007 -0.00004 3.14158 -0.00006 -3.14155 3.14159 -0.00000 -3.14155 0.00004 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00008 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00006 0.00000 0.00005 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00003 -0.00003 -0.00006 -0.00006 0.00001 0.00002 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00003 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00004 0.00003 -0.00007 0.00004 0.00001 0.00006 -0.00004 0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00008 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00006 0.00000 0.00005 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00003 -0.00003 -0.00006 -0.00006 0.00001 0.00002 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00003 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00004 0.00003 -0.00007 0.00004 0.00001 0.00006 -0.00004 0.00001 0.00000 -0.00005 -0.00004 2.60809 2.57047 2.06269 2.64197 2.06056 2.64197 2.06192 2.60809 2.06056 2.57047 2.06269 2.81374 2.79976 2.07732 2.46771 2.07732 2.46771 2.73202 2.73202 2.11216 2.17303 1.99799 2.08814 2.07852 2.11652 2.07128 2.10595 2.10595 2.08814 2.11653 2.07852 2.11216 2.17303 1.99799 2.09448 2.09435 2.09435 2.17681 1.95058 2.15579 2.17681 1.95058 2.15579 2.13080 2.13080 2.02158 1.75102 1.75102 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000171 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.635547e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 2 6 8 3 9 4 7 5 10 6 11 16 13 14 17 15 18 17 18 1.3801 1.3602 1.0915 1.3981 1.0904 1.3981 1.0911 1.3801 1.0904 1.3602 1.0915 1.489 1.4816 1.0993 1.3059 1.0993 1.3059 1.4457 1.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 17 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 17 18 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 17 17 15 18 18 17 18 18 16 16 121.0165 124.5071 114.4764 119.6406 119.0912 121.2682 118.678 120.6613 120.6607 119.6406 121.2678 119.0916 121.0165 124.5074 114.476 120.0077 119.9964 119.9958 124.7251 111.7598 123.5151 124.7255 111.7599 123.5146 122.0835 122.0834 115.8331 100.3237 100.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 14 14 17 17 13 14 12 15 6 18 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 13 13 13 13 17 17 18 18 17 17 18 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 18 17 18 15 18 15 18 16 16 16 16 12 12 13 0.0018 180.0015 -179.9966 0.0032 -0.0005 -180.001 -180.002 -0.0025 -0.0011 179.9991 179.9992 -0.0007 -0.0008 -180.0008 -180.0009 -0.0009 0.0021 180.0026 -179.9979 0.0026 -0.0014 179.999 -180.0019 -0.0015 -0.003 179.9969 -180.0034 -0.0036 -0.0035 -179.9974 179.9981 0.0041 -0.0021 179.9994 -0.0037 -179.9977 179.9997 -0.0002 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 200 A 189 A 189 324 200 38 37 526.6406974017 18 18 18 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 -0.0084949030 0.000000 1.380145 0.000000 2.401653 1.398070 0.000000 2.751682 2.405242 1.398073 0.000000 2.356086 2.751682 2.401653 1.380142 0.000000 1.360233 2.385318 2.772919 2.385317 1.360235 0.000000 3.394949 2.168180 1.091122 2.168177 3.394945 3.864041 0.000000 1.091532 2.191597 3.421594 3.839706 3.305835 2.066878 4.341568 0.000000 2.134749 1.090401 2.173959 3.406243 3.841594 3.362561 2.520477 2.529223 0.000000 3.841594 3.406241 2.173958 1.090401 2.134750 3.362564 2.520465 4.928460 4.329506 0.000000 3.305832 3.839706 3.421598 2.191598 1.091532 2.066875 4.341567 4.132740 4.928460 2.529233 0.000000 4.172687 5.548892 6.286390 5.861196 4.571864 3.547869 7.371033 3.757057 6.208255 6.704982 4.498690 0.000000 4.571869 5.861201 6.286386 5.548878 4.172676 3.547868 7.371027 4.498711 6.704985 6.208243 3.757031 1.481565 0.000000 5.056732 6.435227 7.275649 6.927323 5.657902 4.581826 8.349858 4.473930 6.991895 7.792502 5.595936 1.099274 2.293234 0.000000 5.657906 6.927325 7.275639 6.435206 5.056715 4.581822 8.349845 5.595957 7.792505 6.991873 4.473896 2.293239 1.099275 2.733953 0.000000 2.468284 3.747171 4.261896 3.747164 2.468277 1.488977 5.353018 2.573972 4.602866 4.602861 2.573953 2.114689 2.114686 3.191726 3.191723 0.000000 2.937274 4.316884 5.176778 4.952547 3.794656 2.567831 6.242260 2.451565 4.920526 5.900663 4.016755 1.305861 2.309712 2.121065 3.346114 1.445680 0.000000 3.794656 4.952544 5.176767 4.316865 2.937258 2.567827 6.242246 4.016770 5.900660 4.920509 2.451535 2.309716 1.305864 3.346115 2.121064 1.445677 2.449775 0.000000 C7H7BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0908,1.178,0;2.4707,1.2026,0;3.1836,0,0;2.4707,-1.2026,0;1.0908,-1.178,0;.4107,0,0;4.2748,0,0;.4565,2.0664,-.0001;2.9838,2.1648,0;2.9838,-2.1648,0;.4565,-2.0664,.0001;-3.059,.7408,0;-3.0589,-.7408,-.0001;-3.9624,1.367,.0001;-3.9624,-1.367,-.0001;-1.0783,0,0;-1.8461,1.2249,0;-1.8461,-1.2249,0; 3.4847494 0.7217955 0.5979436 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= 200 200 200 200 200 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -459.574704892258 -459.574704892 1 0.7763 4.548459890105e+02 -2.119354419545e+03 6.783015231439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572779022 LenY= 1572738581 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. 0.7763 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5393 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=660575638. 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= 17955 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.99D-14 1.75D-09 XBig12= 3.61D+02 1.57D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.99D-14 1.75D-09 XBig12= 3.27D+01 1.22D+00. 54 vectors produced by pass 2 Test12= 1.99D-14 1.75D-09 XBig12= 8.38D-01 2.95D-01. 54 vectors produced by pass 3 Test12= 1.99D-14 1.75D-09 XBig12= 1.64D-02 4.22D-02. 54 vectors produced by pass 4 Test12= 1.99D-14 1.75D-09 XBig12= 1.53D-04 2.97D-03. 54 vectors produced by pass 5 Test12= 1.99D-14 1.75D-09 XBig12= 1.27D-06 1.67D-04. 54 vectors produced by pass 6 Test12= 1.99D-14 1.75D-09 XBig12= 8.68D-09 1.68D-05. 43 vectors produced by pass 7 Test12= 1.99D-14 1.75D-09 XBig12= 7.63D-11 1.50D-06. 13 vectors produced by pass 8 Test12= 1.99D-14 1.75D-09 XBig12= 6.03D-13 1.26D-07. 3 vectors produced by pass 9 Test12= 1.99D-14 1.75D-09 XBig12= 5.38D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 437 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.178 0.000 98.821 0.000 -0.000 47.589 225.811 0.000 121.538 0.000 -0.000 60.114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C N H H H H H C C H H B N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 14 14 0.03276 -0.02506 0.03648 -0.02506 0.03276 -0.05543 -0.00296 -0.00253 0.00116 0.00116 -0.00253 0.03370 0.03370 -0.00411 -0.00411 0.04510 -0.02178 -0.02178 36.82666 -28.17072 41.01101 -28.17042 36.82580 -17.90946 -13.23770 -11.31145 5.17837 5.17832 -11.31118 37.88672 37.88901 -18.36840 -18.36890 64.69194 -7.03749 -7.03794 13.14067 -10.05201 14.63375 -10.05191 13.14036 -6.39054 -4.72354 -4.03621 1.84777 1.84775 -4.03611 13.51892 13.51974 -6.55430 -6.55448 23.08369 -2.51115 -2.51131 12.28405 -9.39674 13.67980 -9.39664 12.28376 -5.97395 -4.41562 -3.77309 1.72732 1.72730 -3.77300 12.63765 12.63841 -6.12704 -6.12721 21.57891 -2.34745 -2.34760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.088599 0.046608 -0.099239 0.046608 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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) 0 2-A -459.5747049 0.776267 0. 0.750525 2.634E-9 6.96E-6 0.1382622 0.1464629 -459.428242 -459.4272978 -459.4707668 6.9721957,-2.8630659,-4.1091299,0.0017786,-0.0015699,0.618897 C01 [X(C7H7B1N3)] 2.1598872 0.0003745 -0.0003033 -1.1985858 -0.1493786 -0.0613621 -1.3032532 0.0356685 -0.0022571 -0.5373817 -0.0024953 0.0408491 0.7777287 0.2158172 0.0888461 -0.1188583 -0.0130174 0.0391765 -0.0491972 0.0391134 -0.0917726 -0.9164099 -0.0001615 0.0001024 -0.0001826 0.0816398 0.0637788 0.000107 0.0637773 -0.0466703 0.777781 -0.2155367 -0.0890903 0.1191591 -0.0130488 0.0391158 0.048957 0.0391908 -0.0917606 -1.1989189 0.1489545 0.0616905 1.3028125 0.0361645 -0.0025826 0.5376937 -0.0023504 0.0406911 3.8552119 0.0006861 -0.0005098 0.0007036 -0.1769262 -0.0477463 -0.0005105 -0.0477429 -0.0808688 0.0014918 -0.0000176 0.0000189 -0.0000156 0.0954991 -0.0123313 0.0000167 -0.0123348 0.120304 -0.0286497 0.0261977 0.0108333 -0.0080974 0.1164434 -0.0028751 -0.0033075 -0.0028816 0.1222248 0.0799814 -0.0318597 -0.0131328 -0.0585719 0.0246336 -0.0432178 -0.024149 -0.043222 0.1116041 0.0799604 0.0318673 0.0131566 0.0585782 0.024665 -0.0432287 0.0241716 -0.0432232 0.1115937 -0.0286458 -0.0262488 -0.0107928 0.0080498 0.116439 -0.0028794 0.0033516 -0.0028742 0.1222258 -1.3003165 0.0551617 0.0230276 -1.9487093 0.2832127 0.1129691 -0.8037233 0.1125558 0.0569842 -1.3007839 -0.0556768 -0.0227097 1.948235 0.2838709 0.1124465 0.8039503 0.1128216 0.0567651 -0.1579819 0.0868496 0.0358846 0.1246523 0.005948 -0.0346657 0.0514419 -0.0346567 0.0755966 -0.1579312 -0.086914 -0.0358116 -0.1247326 0.0058712 -0.0346506 -0.0513342 -0.0346412 0.0756227 -2.7249715 -0.000523 0.0003755 -0.0005556 0.3741707 0.0713974 0.0004114 0.0713871 0.2305871 1.7205599 -0.2304523 -0.095508 -0.1996624 -0.6406895 -0.1062114 -0.0827798 -0.1062039 -0.4269666 1.7204799 0.2312348 0.0949815 0.2004484 -0.6405446 -0.1062381 0.0822821 -0.1062198 -0.4270093 304.177499|0.0388051|91.370684|-0.0359936|18.0613176|55.0394265 0.000001316 -0.000007888 -0.000005428 -0.000003105 -0.000003067 -0.000001384 0.000006931 -0.000001696 -0.000000359 -0.000000127 0.000004521 0.000001950 -0.000000884 0.000008561 0.000003710 0.000001636 -0.000000959 0.000001163 -0.000000427 0.000000476 0.000000094 0.000002151 -0.000003508 0.000001094 0.000000853 0.000000968 -0.000000573 0.000000220 -0.000001182 0.000000665 0.000002848 0.000003156 -0.000000611 -0.000009053 0.000006848 -0.000004439 -0.000007056 -0.000011458 0.000007934 -0.000001911 -0.000005576 -0.000002207 -0.000001971 0.000007231 0.000000467 0.000036037 0.000001231 0.000001159 -0.000011998 0.000005813 0.000004221 -0.000015459 -0.000003470 -0.000007456 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0894,1.0892,.4491;2.4693,1.1121,.4583;3.1824,.0005,-.0004;2.4695,-1.1113,-.4589;1.0896,-1.0889,-.4493;.4094,0,0;4.2735,.0007,-.0006;.455,1.9103,.7879;2.9823,2.0016,.8251;2.9827,-2.0007,-.8259;.4554,-1.9102,-.788;-3.0603,.6842,.283;-3.0601,-.6853,-.2821;-3.9639,1.2629,.5219;-3.9636,-1.2644,-.5208;-1.0795,-.0002,.0002;-1.8475,1.132,.4674;-1.8473,-1.1326,-.4669; Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 C1[X(C7H7BN3)] UwB97XD def2TZVPP SP #pwB97xD/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 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0894,1.0892,.4491;2.4693,1.1121,.4583;3.1824,.0005,-.0004;2.4695,-1.1113,-.4589;1.0896,-1.0889,-.4493;.4094,.0001,0;4.2735,.0007,-.0006;.455,1.9103,.7879;2.9823,2.0016,.8251;2.9827,-2.0007,-.8259;.4554,-1.9102,-.788;-3.0603,.6842,.283;-3.0601,-.6853,-.2821;-3.9639,1.2629,.5219;-3.9636,-1.2644,-.5208;-1.0795,-.0002,.0002;-1.8475,1.132,.4674;-1.8473,-1.1326,-.4669; chk=21.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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 501 A 439 A 439 680 501 38 37 526.6406974017 18 18 18 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 -0.0084949030 0.000000 1.380145 0.000000 2.401653 1.398070 0.000000 2.751682 2.405242 1.398073 0.000000 2.356086 2.751682 2.401653 1.380142 0.000000 1.360233 2.385318 2.772919 2.385317 1.360235 0.000000 3.394949 2.168180 1.091122 2.168177 3.394945 3.864041 0.000000 1.091532 2.191597 3.421594 3.839706 3.305835 2.066878 4.341568 0.000000 2.134749 1.090401 2.173959 3.406243 3.841594 3.362561 2.520477 2.529223 0.000000 3.841594 3.406241 2.173958 1.090401 2.134750 3.362564 2.520465 4.928460 4.329506 0.000000 3.305832 3.839706 3.421598 2.191598 1.091532 2.066875 4.341567 4.132740 4.928460 2.529233 0.000000 4.172687 5.548892 6.286390 5.861196 4.571864 3.547869 7.371033 3.757057 6.208255 6.704982 4.498690 0.000000 4.571869 5.861201 6.286386 5.548878 4.172676 3.547868 7.371027 4.498711 6.704985 6.208243 3.757031 1.481565 0.000000 5.056732 6.435227 7.275649 6.927323 5.657902 4.581826 8.349858 4.473930 6.991895 7.792502 5.595936 1.099274 2.293234 0.000000 5.657906 6.927325 7.275639 6.435206 5.056715 4.581822 8.349845 5.595957 7.792505 6.991873 4.473896 2.293239 1.099275 2.733953 0.000000 2.468284 3.747171 4.261896 3.747164 2.468277 1.488977 5.353018 2.573972 4.602866 4.602861 2.573953 2.114689 2.114686 3.191726 3.191723 0.000000 2.937274 4.316884 5.176778 4.952547 3.794656 2.567831 6.242260 2.451565 4.920526 5.900663 4.016755 1.305861 2.309712 2.121065 3.346114 1.445680 0.000000 3.794656 4.952544 5.176767 4.316865 2.937258 2.567827 6.242246 4.016770 5.900660 4.920509 2.451535 2.309716 1.305864 3.346115 2.121064 1.445677 2.449775 0.000000 C7H7BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90599999999998 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,17,18,6/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:18nC3C3C3C3C3NHHHHHC3C3HHBN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s12s16;s13s16;/rC:1.0908,1.178,0;2.4707,1.2026,0;3.1836,0,0;2.4707,-1.2026,0;1.0908,-1.178,0;.4107,0,0;4.2748,0,0;.4565,2.0664,-.0001;2.9838,2.1648,0;2.9838,-2.1648,0;.4565,-2.0664,.0001;-3.059,.7408,0;-3.0589,-.7408,-.0001;-3.9624,1.367,.0001;-3.9624,-1.367,-.0001;-1.0783,0,0;-1.8461,1.2249,0;-1.8461,-1.2249,0; 3.4847494 0.7217955 0.5979436 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= 497 497 497 497 497 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -459.836212226498 -459.893197038907 -0.056984812408 -460.069386994071 -0.176189955164 -460.069833230971 -0.000446236900 -460.069866679018 -0.000033448047 -460.069878065999 -0.000011386981 -460.069882573011 -0.000004507012 -460.069885649322 -0.000003076311 -460.069887921782 -0.000002272460 -460.069888880573 -0.000000958790 -460.069889101577 -0.000000221004 -460.069889178144 -0.000000076567 -460.069889197622 -0.000000019479 -460.069889201812 -0.000000004190 -460.069889202068 -0.000000000256 -460.069889202130 -0.000000000062 -460.069889202153 -0.000000000023 -460.069889202 17 0.7741 4.576577866272e+02 -2.123107198403e+03 6.787473200749e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572351276 LenY= 1572099774 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. 0.7741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C N H H H H H C C H H B N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 14 14 0.01136 -0.01215 0.01241 -0.01215 0.01136 -0.03206 -0.00272 -0.00232 0.00105 0.00105 -0.00232 0.00693 0.00694 -0.00427 -0.00427 0.01274 -0.01229 -0.01229 12.77428 -13.65913 13.94950 -13.65898 12.77398 -10.35807 -12.17316 -10.36603 4.67986 4.67981 -10.36577 7.79573 7.79666 -19.06516 -19.06565 18.27522 -3.97121 -3.97138 4.55818 -4.87392 4.97753 -4.87386 4.55807 -3.69602 -4.34369 -3.69886 1.66989 1.66987 -3.69876 2.78171 2.78204 -6.80292 -6.80310 6.52105 -1.41703 -1.41709 4.26104 -4.55620 4.65305 -4.55614 4.26094 -3.45508 -4.06053 -3.45774 1.56103 1.56102 -3.45765 2.60038 2.60069 -6.35945 -6.35962 6.09596 -1.32465 -1.32471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.084737 0.044366 -0.096180 0.044366 -0.084735 0.070032 0.013655 -0.001285 0.004115 0.004115 -0.001285 -0.147300 -0.147305 0.002746 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-0.0886 -0.0844 0.173 -11.887 -11.331 23.218 -4.242 -4.043 8.285 -3.965 -3.779 7.745 1 C 13 -0.0 0.0 1.0 0.359 0.9333 -0.0 0.9333 -0.359 0.0 -0.0826 0.0371 0.0454 -11.079 4.982 6.097 -3.953 1.778 2.176 -3.696 1.662 2.034 2 C 13 -0.0 1.0 -0.0 1.0 0.0 -0.0 0.0 0.0 1.0 -0.1049 -0.0962 0.2011 -14.082 -12.906 26.988 -5.025 -4.605 9.63 -4.697 -4.305 9.002 3 C 13 0.0 0.0 1.0 -0.359 0.9333 -0.0 0.9333 0.359 -0.0 -0.0826 0.0371 0.0454 -11.079 4.982 6.097 -3.953 1.778 2.176 -3.696 1.662 2.034 4 C 13 -0.2693 0.9631 -0.0 0.9631 0.2693 -0.0 0.0 1.0E-4 1.0 -0.0886 -0.0844 0.173 -11.887 -11.33 23.217 -4.242 -4.043 8.285 -3.965 -3.779 7.744 5 C 13 0.0 0.0 1.0 1.0 -0.0 -0.0 0.0 1.0 -0.0 -0.1466 0.07 0.0766 -5.655 2.701 2.954 -2.018 0.964 1.054 -1.886 0.901 0.985 6 N 14 0.0 1.0 -0.0 0.0 0.0 1.0 1.0 -0.0 -0.0 -0.014 4.0E-4 0.0137 -7.492 0.206 7.286 -2.673 0.074 2.6 -2.499 0.069 2.43 7 H 1 0.8494 0.5277 1.0E-4 -1.0E-4 -0.0 1.0 -0.5277 0.8494 -0.0 -0.005 -0.0034 0.0084 -2.687 -1.812 4.499 -0.959 -0.647 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO02 NSF 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-460.0698892 S2=0.774128 S2-1=0. S2A=0.750441 RMSD=5.547e-09 Dipole=2.2569945,0.0003904,-0.0003151 Quadrupole=7.4790777,-3.0682252,-4.4108526,0.0019078,-0.0016938,0.6668786 PG=C01 [X(C7H7B1N3)] 0 1.0893650544 1.0891908221 0.4491033066 0 2.4692886264 1.1121367194 0.4583022728 0 3.1823683091 0.0005170016 -0.0004121055 0 2.4695342393 -1.1113467209 -0.4589267958 0 1.0896088899 -1.0888662821 -0.4493440562 0 0.409449729 0.0000497764 -0.0000298455 0 4.2734907623 0.0006961258 -0.0005657954 0 0.4549924403 1.9103048878 0.7879019615 0 2.982290872 2.0016466952 0.8251476151 0 2.9827411229 -2.0006797504 -0.8259154498 0 0.4554127592 -1.9101867141 -0.7879746246 0 -3.0603010448 0.6842434328 0.2829606554 0 -3.0601396186 -0.6853203366 -0.2821331163 0 -3.9638561379 1.2629449093 0.5219081013 0 -3.9635544461 -1.2643509499 -0.5208162232 0 -1.0795275021 -0.0002092158 0.0001740497 0 -1.8475401324 1.131965353 0.4674299611 0 -1.8472709227 -1.1326477536 -0.4668739112