Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 42 43 228 (5D, 7F) def2SVP 66 66 C1[X(C9H12BN2)] C1[X(C9H12BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 146.9207 0 2 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:-.3573,2.193,-.0002;-.4331,2.827,-1.0448;-.4367,2.8298,1.0424;-1.3151,.8495,-.0001;-.8894,-.5955,.0073;-2.8199,.7807,-.0075;-1.9997,-1.3901,.0046;.5236,-1.0008,.016;-3.2089,-.5281,-.0047;-3.6638,1.9843,-.0163;-2.1688,-2.8148,.009;.6673,-1.7781,.7371;.7979,-1.3591,-.9542;1.1342,-.16,.2714;-4.5006,-1.1526,-.0089;-4.0806,2.1205,-.9923;-4.4539,1.8711,.6964;-3.0711,2.8373,.2407;-3.4176,-3.3432,.0046;-1.2691,-3.4469,.0159;-4.5928,-2.5054,-.0044;-5.3915,-.5082,-.0158;-3.5726,-4.4325,.0078;-5.5721,-3.0072,-.0076; /usr/local/CompChem/Gaussian/g16/g16 Output=e2_RAD.log chk=e2_RAD.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 15 15 19 19 21 2 3 4 5 6 7 8 9 10 9 11 12 13 14 15 16 17 18 19 20 21 22 21 23 24 1.2242 1.2242 1.65 1.5064 1.5064 1.3654 1.47 1.3654 1.47 1.4851 1.4347 1.07 1.07 1.07 1.4347 1.07 1.07 1.07 1.3559 1.0996 1.3559 1.0996 1.4433 1.1003 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 4 4 7 4 4 9 5 5 9 5 5 5 12 12 13 6 6 7 6 6 6 16 16 17 7 7 19 9 9 21 11 11 21 15 15 19 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 15 15 15 19 19 19 21 21 21 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 12 13 14 13 14 14 7 15 15 16 17 18 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 116.9545 112.6942 112.694 128.1009 128.1009 103.7983 109.1737 122.4196 128.4068 109.1737 122.4196 128.4068 108.9272 132.3598 118.713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 108.9272 132.3598 118.713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.7045 118.3181 121.9773 119.7045 118.3181 121.9773 121.5825 121.0302 117.3873 121.5825 121.0302 117.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 4 7 7 7 4 4 10 10 4 4 4 9 9 9 5 5 11 11 5 5 9 9 6 6 7 7 7 7 20 20 9 9 22 22 11 11 23 23 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 12 13 14 12 13 14 7 15 7 15 16 17 18 16 17 18 6 15 6 15 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 15 24 15 24 112.7225 -67.2775 -112.2509 67.7491 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 0.0 180.0 180.0 0.0 134.6659 -105.3341 14.6659 -45.3341 74.6659 -165.3341 0.0 180.0 180.0 0.0 105.233 -134.767 -14.767 -74.767 45.233 165.233 0.0 180.0 180.0 0.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 240 A 228 A 384 240 653.0670274301 24 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 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00691 0.00747 0.00916 0.01157 0.01226 0.01536 0.01724 0.01846 0.01938 0.02088 0.02161 0.02223 0.02384 0.02574 0.02773 0.03212 0.07051 0.07372 0.07462 0.07500 0.11111 0.14323 0.15009 0.15526 0.15959 0.15993 0.16001 0.16018 0.16043 0.16050 0.16093 0.16472 0.21657 0.22002 0.22955 0.23019 0.24187 0.24772 0.24874 0.25030 0.26532 0.27184 0.29279 0.32359 0.33647 0.33691 0.33713 0.33731 0.35188 0.35485 0.36833 0.37102 0.37209 0.37215 0.37420 0.37639 0.38276 0.38667 0.40796 0.42502 0.44962 0.47480 0.51365 0.52053 0.57741 -2.73828156e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.28446 2.28448 2.84765 2.62608 2.62604 2.60183 2.72229 2.60183 2.72228 2.65732 2.63038 2.08111 2.08120 2.06762 2.63038 2.08110 2.08121 2.06763 2.64284 2.06156 2.64284 2.06156 2.64322 2.06299 2.06299 2.08654 2.09833 2.09831 2.22491 2.22486 1.83341 1.93031 2.20179 2.15109 1.93032 2.20176 2.15111 1.86536 2.30023 2.11760 1.92789 1.92854 1.90528 1.89889 1.90142 1.90142 1.86537 2.30023 2.11759 1.92781 1.92863 1.90527 1.89890 1.90141 1.90143 2.04775 2.11929 2.11614 2.04775 2.11930 2.11613 2.11784 2.08093 2.08442 2.11785 2.08092 2.08442 0.00063 -3.14098 -3.14093 0.00065 -3.14156 -0.00070 0.00005 3.14091 -3.14131 -0.00081 0.00027 3.14076 -0.00034 3.14128 -3.14122 0.00040 2.09708 -2.08400 0.00674 -1.04533 1.05677 -3.13568 -0.00048 3.14114 -3.14101 0.00061 2.09897 -2.08211 0.00869 -1.04386 1.05826 -3.13413 0.00049 -3.14112 -3.14113 0.00044 3.14126 -0.00038 -0.00030 3.14125 3.14126 -0.00043 -0.00030 3.14119 0.00004 -3.14155 -3.14151 0.00009 0.00004 -3.14157 -3.14145 0.00012 0.00009 -3.14148 -3.14151 0.00010 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 0.00008 0.00002 0.00004 0.00005 0.00001 0.00004 -0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00041 0.00040 0.00041 0.00037 0.00035 0.00037 0.00003 0.00003 -0.00003 -0.00002 -0.00033 -0.00034 -0.00034 -0.00027 -0.00028 -0.00028 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00005 0.00001 -0.00000 0.00003 0.00002 -0.00006 -0.00001 -0.00003 -0.00009 -0.00003 -0.00006 0.00002 0.00000 -0.00004 -0.00006 -0.00012 -0.00009 -0.00012 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00006 0.00006 -0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00003 0.00035 0.00039 0.00038 0.00028 0.00031 0.00031 0.00005 0.00003 -0.00007 -0.00008 -0.00045 -0.00043 -0.00046 -0.00031 -0.00030 -0.00032 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2.28447 2.28447 2.84768 2.62605 2.62606 2.60184 2.72227 2.60183 2.72227 2.65733 2.63038 2.08110 2.08119 2.06763 2.63039 2.08110 2.08120 2.06763 2.64284 2.06156 2.64284 2.06156 2.64322 2.06299 2.06299 2.08659 2.09829 2.09830 2.22488 2.22488 1.83342 1.93031 2.20175 2.15112 1.93031 2.20176 2.15111 1.86537 2.30023 2.11759 1.92789 1.92857 1.90528 1.89891 1.90140 1.90140 1.86537 2.30023 2.11759 1.92784 1.92862 1.90528 1.89890 1.90140 1.90141 2.04775 2.11930 2.11613 2.04775 2.11930 2.11613 2.11784 2.08092 2.08442 2.11784 2.08092 2.08443 0.00065 -3.14096 -3.14094 0.00064 -3.14150 -0.00071 0.00010 3.14089 -3.14137 -0.00076 0.00021 3.14082 -0.00036 3.14125 -3.14118 0.00043 2.09743 -2.08362 0.00712 -1.04505 1.05708 -3.13537 -0.00043 3.14118 -3.14108 0.00052 2.09852 -2.08254 0.00824 -1.04417 1.05796 -3.13445 0.00047 -3.14113 -3.14114 0.00045 3.14128 -0.00038 -0.00029 3.14123 3.14127 -0.00041 -0.00031 3.14119 0.00003 -3.14156 -3.14150 0.00010 0.00005 -3.14156 -3.14146 0.00012 0.00009 -3.14149 -3.14151 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000664 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.907396e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 15 15 19 19 21 2 3 4 5 6 7 8 9 10 9 11 12 13 14 15 16 17 18 19 20 21 22 21 23 24 1.2089 1.2089 1.5069 1.3897 1.3896 1.3768 1.4406 1.3768 1.4406 1.4062 1.3919 1.1013 1.1013 1.0941 1.3919 1.1013 1.1013 1.0941 1.3985 1.0909 1.3985 1.0909 1.3987 1.0917 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 4 4 7 4 4 9 5 5 9 5 5 5 12 12 13 6 6 7 6 6 6 16 16 17 7 7 19 9 9 21 11 11 21 15 15 19 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 15 15 15 19 19 19 21 21 21 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 12 13 14 13 14 14 7 15 15 16 17 18 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 119.5499 120.2255 120.2246 127.4779 127.4752 105.0469 110.5986 126.1531 123.2483 110.5991 126.1514 123.2495 106.8774 131.7933 121.3294 110.46 110.4971 109.1646 108.7986 108.9434 108.9435 106.8779 131.7933 121.3287 110.4556 110.5021 109.1638 108.7988 108.9428 108.9441 117.3273 121.4266 121.2461 117.3275 121.4271 121.2454 121.3434 119.2282 119.4284 121.3436 119.2278 119.4286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 4 7 7 7 4 4 10 10 4 4 4 9 9 9 5 5 11 11 5 5 9 9 6 6 7 7 7 7 20 20 9 9 22 22 11 11 23 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 12 13 14 12 13 14 7 15 7 15 16 17 18 16 17 18 6 15 6 15 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 15 24 15 0.0363 -179.965 -179.9618 0.037 -179.9979 -0.0401 0.0031 179.9609 -179.9837 -0.0466 0.0153 179.9524 -0.0196 179.9823 -179.9789 0.0231 120.154 -119.4045 0.3862 -59.8932 60.5482 -179.6611 -0.0273 179.9741 -179.9666 0.0349 120.2619 -119.296 0.498 -59.8086 60.6336 -179.5724 0.0283 -179.973 -179.9734 0.0253 179.9809 -0.0217 -0.0169 179.9804 179.981 -0.0247 -0.0173 179.9769 0.0021 -179.9976 -179.9952 0.0051 0.0025 -179.9987 -179.9918 0.007 0.0051 -179.9937 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0149253951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:-.3573,2.193,-.0002;-.4331,2.8271,-1.0448;-.4367,2.8298,1.0424;-1.3151,.8495,-.0002;-.8894,-.5955,.0073;-2.8199,.7807,-.0075;-1.9997,-1.3901,.0046;.5236,-1.0007,.016;-3.2089,-.5281,-.0047;-3.6638,1.9843,-.0163;-2.1688,-2.8148,.009;.6673,-1.7781,.7371;.7979,-1.3591,-.9542;1.1342,-.16,.2714;-4.5006,-1.1526,-.0089;-4.0806,2.1205,-.9923;-4.4539,1.8711,.6964;-3.0711,2.8373,.2407;-3.4176,-3.3432,.0046;-1.2691,-3.4469,.0159;-4.5928,-2.5054,-.0044;-5.3915,-.5082,-.0158;-3.5726,-4.4325,.0079;-5.5721,-3.0071,-.0075; 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0.000000 1.208885 0.000000 1.208892 2.089092 0.000000 1.506910 2.359294 2.359289 0.000000 2.598128 2.961591 3.657698 1.389663 0.000000 2.598077 3.657658 2.961510 1.389639 2.205662 0.000000 3.736708 4.292139 4.621670 2.274450 1.376832 2.235456 0.000000 3.156579 2.933108 4.357279 2.523578 1.440572 3.610732 2.479074 0.000000 3.736680 4.621671 4.292072 2.274435 2.235450 1.376829 1.406193 3.624165 0.000000 3.156460 4.357160 2.932931 2.523533 3.610722 1.440567 3.624170 4.969987 2.479081 0.000000 5.064120 5.480881 6.000099 3.643075 2.527366 3.561157 1.391936 3.098802 2.439328 4.877029 0.000000 3.905194 3.644986 5.081471 3.238009 2.096942 4.199366 2.803036 1.101276 4.036789 5.571132 3.105543 0.000000 3.898137 3.636323 5.074326 3.234406 2.097437 4.197818 2.807834 1.101322 4.039117 5.568659 3.114503 1.790919 0.000000 2.678079 2.090374 3.869811 2.621091 2.075392 3.937599 3.361561 1.094137 4.294048 5.140821 4.156721 1.786695 1.786733 0.000000 5.064083 6.000094 5.480792 3.643059 3.561150 2.527365 2.439321 4.877018 1.391936 3.098822 2.853674 5.173833 5.177806 5.636087 0.000000 3.906120 5.082449 3.646052 3.238497 4.199584 2.096880 4.036543 5.571563 2.802437 1.101271 5.173409 6.260923 5.998681 5.804139 3.104390 0.000000 3.896965 5.073103 3.634869 3.233835 4.197594 2.097498 4.039397 5.568236 2.808474 1.101327 5.178284 5.997722 6.258745 5.796367 3.115732 1.790921 0.000000 2.677925 3.869638 2.090160 2.621032 3.937573 2.075383 4.294040 5.140805 3.361558 1.094145 5.636082 5.803706 5.796767 5.076656 4.156735 1.786690 1.786750 0.000000 6.093646 6.670894 6.886383 4.599941 3.722874 4.116424 2.383422 4.478359 2.765433 5.196880 1.398532 4.463135 4.471819 5.515402 2.438733 5.320213 5.328466 6.125406 0.000000 5.474189 5.664341 6.527173 4.193775 2.879921 4.404616 2.170512 2.914576 3.433958 5.789765 1.090929 2.722292 2.733461 4.007267 3.944602 6.133842 6.137367 6.451492 2.174586 0.000000 6.093629 6.886409 6.670825 4.599933 4.116417 3.722874 2.765424 5.196861 2.383425 4.478378 2.438731 5.320986 5.327617 6.125400 1.398532 4.462058 4.472975 5.515413 1.398731 3.431059 0.000000 5.474142 6.527150 5.664233 4.193763 4.404616 2.879929 3.433957 5.789764 2.170518 2.914613 3.944602 6.134112 6.137062 6.451511 1.090929 2.720814 2.735046 4.007305 3.431057 5.035529 2.174579 0.000000 7.112386 7.615192 7.946921 5.634475 4.653673 5.206533 3.376525 5.209795 3.856988 6.278972 2.153757 5.070943 5.080849 6.287039 3.419286 6.366689 6.375318 7.216223 1.091686 2.497552 2.156094 4.322384 0.000000 7.112360 7.946939 7.615106 5.634462 5.206525 4.653668 3.856980 6.278954 3.376524 5.209810 3.419286 6.367490 6.374443 7.216217 2.153752 5.069694 5.082170 6.287050 2.156096 4.322392 1.091686 2.497534 2.471502 0.000000 C9H12BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:3.2218,0,-.0001;3.8304,1.0445,.0001;3.8304,-1.0445,-.0005;1.7149,0,0;.8694,1.1029,-.0003;.8694,-1.1028,.0005;-.4481,.7031,0;1.2754,2.485,0;-.4481,-.7031,.0001;1.2755,-2.485,0;-1.6371,1.4268,.0002;.887,3.0005,-.8924;.8977,2.9977,.8985;2.3682,2.5384,-.0065;-1.6371,-1.4269,-.0002;.8858,-3.0009,.8914;.8993,-2.9972,-.8994;2.3683,-2.5382,.0082;-2.8315,.6993,.0001;-1.639,2.5177,.0004;-2.8315,-.6994,-.0002;-1.6389,-2.5178,-.0005;-3.7824,1.2357,.0002;-3.7823,-1.2358,-.0003; 1.5537483 0.9140549 0.5797644 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= 239 239 239 239 239 MxSgAt= 24 MxSgA2= 24. 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= 239 239 239 239 239 MxSgAt= 24 MxSgA2= 24. 1 0.7528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.18601 -0.00715 -0.00709 -0.02972 0.05012 0.09108 -0.00138 0.01900 0.00021 0.01116 0.00120 0.00004 -0.00013 -0.00049 0.00294 -0.00004 -0.00002 -0.00033 0.00027 0.00005 0.00078 0.00003 0.00003 0.00006 266.81118 -31.96501 -31.68880 -33.40991 16.19278 29.42933 -1.55574 21.36522 0.23988 12.54332 1.34345 0.20045 -0.59979 -2.19666 3.30491 -0.17830 -0.08839 -1.48255 0.30069 0.24186 0.88118 0.15624 0.11861 0.28924 95.20486 -11.40591 -11.30735 -11.92149 5.77798 10.50112 -0.55513 7.62364 0.08560 4.47577 0.47938 0.07152 -0.21402 -0.78382 1.17927 -0.06362 -0.03154 -0.52901 0.10729 0.08630 0.31443 0.05575 0.04232 0.10321 88.99863 -10.66238 -10.57025 -11.14435 5.40133 9.81657 -0.51894 7.12667 0.08002 4.18400 0.44813 0.06686 -0.20007 -0.73273 1.10240 -0.05947 -0.02949 -0.49452 0.10030 0.08067 0.29393 0.05212 0.03956 0.09648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.177014 -0.021006 -0.021089 0.002199 0.022922 0.024050 0.004901 0.021568 0.007290 0.009681 0.002607 0.001756 0.000759 0.004990 0.003825 -0.000584 0.000242 -0.000423 0.001557 0.001480 0.001516 0.001116 0.000807 0.000796 0.366721 0.008450 0.008427 0.030060 -0.008378 0.003847 0.000386 -0.007809 -0.001228 -0.001041 -0.001204 0.000509 0.000457 0.007915 -0.001428 0.001959 0.001796 0.008970 -0.000393 -0.000382 -0.000703 0.000005 -0.000351 -0.000338 -0.189707 0.012556 0.012662 -0.032259 -0.014544 -0.027898 -0.005287 -0.013759 -0.006062 -0.008640 -0.001404 -0.002265 -0.001216 -0.012905 -0.002397 -0.001375 -0.002038 -0.008546 -0.001164 -0.001097 -0.000814 -0.001121 -0.000456 -0.000459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.099328 -0.001538 -0.001307 -0.032231 -0.020954 0.047342 0.001762 -0.004540 -0.003600 0.005119 -0.000420 -0.003685 -0.003991 -0.014434 0.001646 0.002757 0.002692 0.007104 0.000245 -0.000970 -0.000194 0.001278 -0.000146 0.000290 0.000372 0.026257 -0.026303 0.000359 0.001958 0.001718 -0.000375 -0.005543 -0.000769 -0.003051 -0.000137 0.001623 -0.002466 -0.000433 -0.000104 -0.001330 0.000898 -0.000348 0.000114 -0.000002 0.000182 -0.000001 -0.000000 -0.000000 0.001549 -0.017429 0.017344 -0.000389 -0.001656 0.001890 -0.000453 -0.000285 0.000517 -0.000063 -0.000012 -0.002164 0.002745 -0.002217 -0.000022 -0.002363 0.001741 0.001679 0.000083 0.000013 -0.000094 -0.000009 0.000003 -0.000006 0.9845 -0.1742 -0.0197 0.0189 -0.0062 0.9998 0.1742 0.9847 0.0028 -0.1946 -0.1897 0.3843 -33.317 -32.481 65.798 -11.888 -11.59 23.478 -11.113 -10.835 21.948 1 B 11 0.8433 -0.1687 -0.5103 0.3899 0.8455 0.3647 0.37 -0.5066 0.7788 -0.0366 2.0E-4 0.0364 -19.523 0.119 19.404 -6.966 0.042 6.924 -6.512 0.04 6.472 2 H 1 0.8433 -0.1713 0.5094 0.3903 0.8468 -0.3613 -0.3695 0.5035 0.781 -0.0367 4.0E-4 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-0.0297 0.9996 0.123 0.992 0.0298 0.9924 -0.123 -5.0E-4 -5.0E-4 -4.0E-4 8.0E-4 -0.243 -0.197 0.44 -0.087 -0.07 0.157 -0.081 -0.066 0.147 23 H 1 -2.15273017e+00 -1.44011222e-01 -5.00130913e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 5 1 1 6 7 7 6 6 6 6 6 1 1 1 6 1 1 1 6 1 6 1 1 1 -0.026526776 -0.020112954 0.000062494 0.002875674 -0.003445095 -0.000102923 0.002553668 -0.003165094 0.000344207 -0.033183484 -0.051938681 0.000188769 -0.026025950 0.092007850 0.001656084 0.092291664 0.004126173 0.002615620 -0.053850093 0.005540270 -0.000717441 -0.032796636 0.004022600 -0.001647016 0.022586574 -0.049001509 -0.000099673 0.016243632 -0.029508329 -0.001317699 0.037681747 0.029632630 0.000089222 0.001602279 -0.014828646 0.014420602 0.005851945 -0.006975787 -0.018917978 0.007751217 0.018697121 0.004048015 0.015682381 0.045190441 -0.000074232 -0.008267898 0.003216856 -0.019082895 -0.014611532 -0.003005933 0.014242560 0.014152550 0.013250630 0.004438670 -0.042838682 -0.000378153 -0.000125592 -0.005028191 0.001164459 -0.000178065 0.013610978 -0.040678338 0.000311455 0.002714324 -0.004379467 -0.000124651 0.003294351 0.005626135 -0.000018597 0.004236258 0.004942820 -0.000010935 0.092291664 0.024055750 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7528 0.7529 0.7531 0.7533 0.7542 0.7531 0.7548 0.7570 0.7576 0.7574 0.7580 0.7581 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 0.7579 open 1 1 1 -484.021681494856 -484.021682692164 -0.000001197307 -484.021682770847 -0.000000078683 -484.021682772565 -0.000000001718 -484.021682772935 -0.000000000370 -484.021682772961 -0.000000000027 -484.021682772973 -0.000000000012 -484.021682773 7 0.7579 4.785015088835e+02 -2.459466986906e+03 8.267401103444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572742682 LenY= 1572684641 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. 0.7579 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.04444 -0.00608 -0.00608 -0.00847 0.04848 0.04848 -0.01196 -0.00680 -0.01196 -0.00680 0.00651 0.00167 0.00169 0.00014 0.00651 0.00167 0.00170 0.00014 0.00159 -0.00072 0.00159 -0.00072 -0.00044 -0.00044 63.74295 -27.17140 -27.17174 -9.51776 15.66531 15.66571 -13.44988 -7.64936 -13.45060 -7.64975 7.32177 7.46670 7.57330 0.64536 7.32201 7.45179 7.58752 0.64587 1.78316 -3.20746 1.78287 -3.20747 -1.95522 -1.95517 22.74507 -9.69543 -9.69555 -3.39617 5.58977 5.58991 -4.79925 -2.72948 -4.79951 -2.72962 2.61259 2.66430 2.70234 0.23028 2.61268 2.65898 2.70742 0.23046 0.63627 -1.14450 0.63617 -1.14450 -0.69767 -0.69765 21.26236 -9.06340 -9.06352 -3.17478 5.22539 5.22552 -4.48640 -2.55155 -4.48664 -2.55168 2.44228 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0.80045 0.81418 0.82881 0.83275 0.84752 0.86918 0.89435 0.92710 0.93027 0.95778 0.95847 0.98145 1.00731 1.02718 1.05775 1.12577 1.12879 1.13244 1.16112 1.23069 1.25185 1.27144 1.28876 1.29159 1.31053 1.32830 1.33193 1.33406 1.36569 1.38674 1.40038 1.41328 1.44096 1.47502 1.51098 1.54262 1.57421 1.59372 1.59472 1.63147 1.63273 1.65112 1.68453 1.72271 1.74097 1.76826 1.76998 1.77724 1.81388 1.82768 1.83697 1.84531 1.84588 1.86207 1.87287 1.88833 1.89703 1.89716 1.90569 1.90684 1.92405 1.94987 1.96063 1.96113 2.02203 2.03232 2.04992 2.05744 2.09349 2.09555 2.11328 2.12391 2.16379 2.18914 2.21245 2.22917 2.23045 2.24265 2.25397 2.25736 2.29939 2.30760 2.31384 2.37401 2.37423 2.38150 2.40241 2.41217 2.45221 2.46885 2.51915 2.53880 2.55432 2.58127 2.60471 2.66139 2.66881 2.68351 2.73822 2.74386 2.79175 2.80503 2.81479 2.82779 2.83933 2.86271 2.86387 2.87795 2.91227 2.93384 3.01517 3.02518 3.02534 3.04374 3.11524 3.11787 3.18294 3.34566 3.35073 3.42689 3.55058 3.75389 -14.50040 -14.50038 -10.35216 -10.34600 -10.34559 -10.34306 -10.34304 -10.31268 -10.31259 -10.30728 -10.30689 -6.80760 -1.13053 -1.02677 -0.95249 -0.86888 -0.84989 -0.83572 -0.78278 -0.73092 -0.70549 -0.68298 -0.62290 -0.61353 -0.57990 -0.57842 -0.54981 -0.54103 -0.53737 -0.53691 -0.53134 -0.49604 -0.48761 -0.48671 -0.45638 -0.44185 -0.42967 -0.42010 -0.38692 -0.38340 -0.31677 -0.30910 -0.00466 0.07235 0.07264 0.13466 0.14728 0.15296 0.15512 0.18778 0.18962 0.20722 0.21231 0.21321 0.21647 0.22396 0.22548 0.23897 0.24541 0.25011 0.27157 0.28534 0.30472 0.33523 0.33741 0.34281 0.36059 0.37740 0.39815 0.41731 0.44459 0.44529 0.46271 0.47271 0.47942 0.48950 0.51177 0.53298 0.53344 0.53772 0.54404 0.56163 0.56602 0.56634 0.58710 0.61128 0.62549 0.62970 0.64509 0.65598 0.68271 0.69523 0.70084 0.71881 0.72046 0.73077 0.73246 0.74708 0.75794 0.76279 0.76538 0.77093 0.77448 0.77719 0.78795 0.79355 0.80221 0.81447 0.82978 0.83365 0.84829 0.87122 0.89517 0.92794 0.93414 0.95981 0.96813 0.99332 1.00752 1.02958 1.08137 1.12645 1.12974 1.15071 1.16181 1.23224 1.25612 1.27503 1.29034 1.29444 1.31371 1.32993 1.33403 1.33582 1.36700 1.38786 1.40189 1.41604 1.44420 1.49289 1.51114 1.56029 1.57448 1.59407 1.59506 1.63399 1.63472 1.65155 1.68900 1.72833 1.74148 1.76924 1.77106 1.77743 1.81673 1.82872 1.83863 1.84702 1.84717 1.86242 1.87407 1.89020 1.89743 1.89830 1.90793 1.91351 1.92647 1.95087 1.96274 1.97267 2.02240 2.03365 2.05371 2.06027 2.09436 2.10305 2.11398 2.12459 2.16497 2.18985 2.21326 2.23147 2.23233 2.24805 2.25462 2.26002 2.30023 2.31022 2.31577 2.37581 2.37768 2.38469 2.40543 2.41365 2.45439 2.46924 2.51985 2.54147 2.55419 2.58231 2.61065 2.66383 2.67048 2.68724 2.73940 2.74648 2.79474 2.81068 2.81514 2.83273 2.84558 2.86379 2.86563 2.88154 2.91842 2.93563 3.01702 3.02651 3.02693 3.04431 3.11904 3.11919 3.18406 3.34772 3.35231 3.42997 3.55221 3.75467 2-A. -1.05885583e+00 3.30893504e-06 4.24778546e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6913 0.0000 0.0001 2.6913 -82.7328 -58.6359 -76.1021 -0.0003 0.0012 -0.0033 -10.2426 13.8544 -3.6118 -0.0003 0.0012 -0.0033 -86.4255 0.0011 -0.0017 -0.0895 -0.0010 0.0046 -0.6493 0.0001 0.0020 -0.0085 -1888.6070 -901.4769 -96.6629 -0.0026 0.0292 0.0006 -0.0541 -0.0010 0.0608 -425.2303 -334.2651 -181.6421 -0.0681 0.0014 -0.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -484.0216828 0.757933 0. 0.750045 8.692E-9 3.488E-6 4.5129145,-1.8409465,-2.6719679,-8.367623,-0.3835595,0.1948343 C01 [X(C9H12B1N2)] -0.601523 -0.8713191 -0.0121925 0.000007473 0.000008972 0.000001737 0.000003741 -0.000005314 -0.000001029 -0.000003128 -0.000001325 -0.000000125 0.000007637 -0.000009478 -0.000002048 0.000003676 -0.000001588 -0.000001454 -0.000014233 -0.000000220 0.000003326 0.000003182 0.000008664 0.000000969 -0.000008490 -0.000001550 -0.000000511 0.000000660 0.000000813 -0.000002241 -0.000000955 -0.000001728 -0.000002325 0.000000689 -0.000003183 0.000000640 0.000001570 0.000002477 -0.000001298 0.000000021 0.000002409 0.000002783 0.000003693 0.000003909 0.000000083 -0.000003717 -0.000000547 0.000001374 0.000002514 0.000001028 0.000002371 0.000001477 0.000001311 -0.000002134 -0.000002683 -0.000000090 0.000000894 -0.000001651 -0.000000472 -0.000000706 -0.000000695 -0.000001668 0.000000049 -0.000000425 -0.000001421 -0.000000077 -0.000000697 -0.000000460 -0.000000159 0.000001116 -0.000000742 0.000000022 -0.000000774 0.000000203 -0.000000140 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:-.5304,2.0909,.0347;.6746,1.9989,.007;-1.0441,3.1845,.0766;-1.3865,.8509,.0173;-.9595,-.4707,-.0285;-2.7741,.781,.0436;-2.0369,-1.328,-.0307;.4082,-.921,-.0698;-3.1937,-.53,.0157;-3.6805,1.8996,.0944;-2.1169,-2.7172,-.0684;.6301,-1.5583,.8005;.5969,-1.4975,-.989;1.0731,-.0522,-.0525;-4.4646,-1.0976,.0262;-4.3449,1.8968,-.7839;-4.2971,1.8553,1.0059;-3.1037,2.8293,.1005;-3.394,-3.2872,-.058;-1.2205,-3.3378,-.1047;-4.5447,-2.4934,-.0116;-5.3632,-.4801,.0625;-3.4929,-4.374,-.0867;-5.5262,-2.9714,-.0046; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 66 C1[X(C9H12BN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:-.5304,2.0909,.0347;.6746,1.9989,.007;-1.0441,3.1845,.0766;-1.3865,.8509,.0173;-.9595,-.4707,-.0285;-2.7741,.781,.0436;-2.0369,-1.328,-.0307;.4082,-.921,-.0698;-3.1937,-.53,.0157;-3.6805,1.8996,.0944;-2.1169,-2.7172,-.0684;.6301,-1.5583,.8005;.5969,-1.4975,-.989;1.0731,-.0522,-.0525;-4.4646,-1.0976,.0262;-4.3449,1.8968,-.7839;-4.2971,1.8553,1.0059;-3.1037,2.8293,.1005;-3.394,-3.2872,-.058;-1.2205,-3.3378,-.1047;-4.5447,-2.4934,-.0116;-5.3632,-.4801,.0625;-3.4929,-4.374,-.0867;-5.5262,-2.9714,-.0046; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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: "e2_RAD.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 15 15 19 19 21 2 3 4 5 6 7 8 9 10 9 11 12 13 14 15 16 17 18 19 20 21 22 21 23 24 1.2089 1.2089 1.5069 1.3897 1.3896 1.3768 1.4406 1.3768 1.4406 1.4062 1.3919 1.1013 1.1013 1.0941 1.3919 1.1013 1.1013 1.0941 1.3985 1.0909 1.3985 1.0909 1.3987 1.0917 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 4 4 7 4 4 9 5 5 9 5 5 5 12 12 13 6 6 7 6 6 6 16 16 17 7 7 19 9 9 21 11 11 21 15 15 19 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 15 15 15 19 19 19 21 21 21 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 12 13 14 13 14 14 7 15 15 16 17 18 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 119.5499 120.2255 120.2246 127.4779 127.4752 105.0469 110.5986 126.1531 123.2483 110.5991 126.1514 123.2495 106.8774 131.7933 121.3294 110.46 110.4971 109.1646 108.7986 108.9434 108.9435 106.8779 131.7933 121.3287 110.4556 110.5021 109.1638 108.7988 108.9428 108.9441 117.3273 121.4266 121.2461 117.3275 121.4271 121.2454 121.3434 119.2282 119.4284 121.3436 119.2278 119.4286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 4 7 7 7 4 4 10 10 4 4 4 9 9 9 5 5 11 11 5 5 9 9 6 6 7 7 7 7 20 20 9 9 22 22 11 11 23 23 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 12 13 14 12 13 14 7 15 7 15 16 17 18 16 17 18 6 15 6 15 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 15 24 15 24 0.0363 -179.965 -179.9618 0.037 -179.9979 -0.0401 0.0031 179.9609 -179.9837 -0.0466 0.0153 179.9524 -0.0196 179.9823 -179.9789 0.0231 120.154 -119.4045 0.3862 -59.8932 60.5482 -179.6611 -0.0273 179.9741 -179.9666 0.0349 120.2619 -119.296 0.498 -59.8086 60.6336 -179.5724 0.0283 -179.973 -179.9734 0.0253 179.9809 -0.0217 -0.0169 179.9804 179.981 -0.0247 -0.0173 179.9769 0.0021 -179.9976 -179.9952 0.0051 0.0025 -179.9987 -179.9918 0.007 0.0051 -179.9937 -179.9953 0.006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00012 0.00493 0.00549 0.01122 0.01128 0.01372 0.01725 0.01741 0.01944 0.02068 0.02466 0.02771 0.02914 0.03052 0.03059 0.03337 0.06007 0.06028 0.06036 0.06046 0.08394 0.09897 0.10956 0.11064 0.11981 0.12187 0.13200 0.13247 0.14733 0.17233 0.17645 0.17875 0.18031 0.18276 0.19268 0.19351 0.20931 0.22094 0.23634 0.23947 0.24808 0.28468 0.28629 0.31909 0.33800 0.33942 0.33945 0.34075 0.35569 0.36105 0.36431 0.36483 0.36765 0.36767 0.37333 0.38733 0.39579 0.41381 0.42677 0.43249 0.45305 0.47038 0.49033 0.49227 0.53177 Angle between quadratic step and forces= 87.00 degrees. 1 2 3 0.00137617 0.00000223 0.00000000 0.00000216 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.28446 2.28448 2.84765 2.62608 2.62604 2.60183 2.72229 2.60183 2.72228 2.65732 2.63038 2.08111 2.08120 2.06762 2.63038 2.08110 2.08121 2.06763 2.64284 2.06156 2.64284 2.06156 2.64322 2.06299 2.06299 2.08654 2.09833 2.09831 2.22491 2.22486 1.83341 1.93031 2.20179 2.15109 1.93032 2.20176 2.15111 1.86536 2.30023 2.11760 1.92789 1.92854 1.90528 1.89889 1.90142 1.90142 1.86537 2.30023 2.11759 1.92781 1.92863 1.90527 1.89890 1.90141 1.90143 2.04775 2.11929 2.11614 2.04775 2.11930 2.11613 2.11784 2.08093 2.08442 2.11785 2.08092 2.08442 0.00063 -3.14098 -3.14093 0.00065 -3.14156 -0.00070 0.00005 3.14091 -3.14131 -0.00081 0.00027 3.14076 -0.00034 3.14128 -3.14122 0.00040 2.09708 -2.08400 0.00674 -1.04533 1.05677 -3.13568 -0.00048 3.14114 -3.14101 0.00061 2.09897 -2.08211 0.00869 -1.04386 1.05826 -3.13413 0.00049 -3.14112 -3.14113 0.00044 3.14126 -0.00038 -0.00030 3.14125 3.14126 -0.00043 -0.00030 3.14119 0.00004 -3.14155 -3.14151 0.00009 0.00004 -3.14157 -3.14145 0.00012 0.00009 -3.14148 -3.14151 0.00010 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00016 -0.00014 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00019 -0.00017 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00025 -0.00026 -0.00028 -0.00029 -0.00003 0.00032 -0.00002 0.00033 -0.00012 0.00043 -0.00013 0.00043 0.00016 0.00014 -0.00018 -0.00020 -0.00301 -0.00299 -0.00309 -0.00262 -0.00260 -0.00270 0.00023 0.00021 -0.00031 -0.00033 -0.00384 -0.00383 -0.00395 -0.00321 -0.00320 -0.00333 -0.00023 -0.00022 -0.00022 -0.00020 0.00016 0.00018 0.00014 0.00016 0.00015 0.00020 0.00013 0.00018 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00016 -0.00014 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00019 -0.00017 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00025 -0.00026 -0.00028 -0.00029 -0.00003 0.00032 -0.00002 0.00033 -0.00012 0.00043 -0.00013 0.00043 0.00016 0.00014 -0.00018 -0.00020 -0.00301 -0.00299 -0.00309 -0.00262 -0.00260 -0.00270 0.00023 0.00021 -0.00031 -0.00033 -0.00384 -0.00383 -0.00395 -0.00321 -0.00320 -0.00333 -0.00023 -0.00022 -0.00022 -0.00020 0.00016 0.00018 0.00014 0.00016 0.00015 0.00020 0.00013 0.00018 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 2.28447 2.28447 2.84767 2.62607 2.62607 2.60183 2.72227 2.60183 2.72227 2.65733 2.63039 2.08112 2.08117 2.06763 2.63039 2.08112 2.08117 2.06763 2.64284 2.06156 2.64284 2.06156 2.64322 2.06299 2.06299 2.08661 2.09829 2.09829 2.22488 2.22488 1.83342 1.93031 2.20176 2.15112 1.93031 2.20176 2.15112 1.86537 2.30023 2.11759 1.92805 1.92840 1.90528 1.89890 1.90141 1.90141 1.86537 2.30023 2.11759 1.92800 1.92845 1.90528 1.89890 1.90140 1.90141 2.04775 2.11930 2.11613 2.04775 2.11930 2.11613 2.11784 2.08091 2.08443 2.11784 2.08091 2.08443 0.00038 -3.14124 -3.14121 0.00036 -3.14158 -0.00038 0.00003 3.14124 -3.14143 -0.00038 0.00014 3.14119 -0.00018 3.14143 -3.14140 0.00020 2.09407 -2.08699 0.00365 -1.04795 1.05417 -3.13838 -0.00025 3.14135 -3.14132 0.00028 2.09513 -2.08593 0.00474 -1.04707 1.05505 -3.13746 0.00026 -3.14134 -3.14134 0.00024 3.14142 -0.00020 -0.00015 3.14141 3.14141 -0.00023 -0.00017 3.14137 0.00001 -3.14157 -3.14155 0.00005 0.00003 -3.14157 -3.14151 0.00007 0.00005 -3.14153 -3.14155 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.007191 0.001376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.363330e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 240 A 228 A 228 384 240 43 42 670.2193939388 24 24 24 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 -0.0157090340 0.000000 1.208885 0.000000 1.208892 2.089092 0.000000 1.506910 2.359294 2.359289 0.000000 2.598128 2.961591 3.657698 1.389663 0.000000 2.598077 3.657658 2.961510 1.389639 2.205662 0.000000 3.736708 4.292139 4.621670 2.274450 1.376832 2.235456 0.000000 3.156579 2.933108 4.357279 2.523578 1.440572 3.610732 2.479074 0.000000 3.736680 4.621671 4.292072 2.274435 2.235450 1.376829 1.406193 3.624165 0.000000 3.156460 4.357160 2.932931 2.523533 3.610722 1.440567 3.624170 4.969987 2.479081 0.000000 5.064120 5.480881 6.000099 3.643075 2.527366 3.561157 1.391936 3.098802 2.439328 4.877029 0.000000 3.905194 3.644986 5.081471 3.238009 2.096942 4.199366 2.803036 1.101276 4.036789 5.571132 3.105543 0.000000 3.898137 3.636323 5.074326 3.234406 2.097437 4.197818 2.807834 1.101322 4.039117 5.568659 3.114503 1.790919 0.000000 2.678079 2.090374 3.869811 2.621091 2.075392 3.937599 3.361561 1.094137 4.294048 5.140821 4.156721 1.786695 1.786733 0.000000 5.064083 6.000094 5.480792 3.643059 3.561150 2.527365 2.439321 4.877018 1.391936 3.098822 2.853674 5.173833 5.177806 5.636087 0.000000 3.906120 5.082449 3.646052 3.238497 4.199584 2.096880 4.036543 5.571563 2.802437 1.101271 5.173409 6.260923 5.998681 5.804139 3.104390 0.000000 3.896965 5.073103 3.634869 3.233835 4.197594 2.097498 4.039397 5.568236 2.808474 1.101327 5.178284 5.997722 6.258745 5.796367 3.115732 1.790921 0.000000 2.677925 3.869638 2.090160 2.621032 3.937573 2.075383 4.294040 5.140805 3.361558 1.094145 5.636082 5.803706 5.796767 5.076656 4.156735 1.786690 1.786750 0.000000 6.093646 6.670894 6.886383 4.599941 3.722874 4.116424 2.383422 4.478359 2.765433 5.196880 1.398532 4.463135 4.471819 5.515402 2.438733 5.320213 5.328466 6.125406 0.000000 5.474189 5.664341 6.527173 4.193775 2.879921 4.404616 2.170512 2.914576 3.433958 5.789765 1.090929 2.722292 2.733461 4.007267 3.944602 6.133842 6.137367 6.451492 2.174586 0.000000 6.093629 6.886409 6.670825 4.599933 4.116417 3.722874 2.765424 5.196861 2.383425 4.478378 2.438731 5.320986 5.327617 6.125400 1.398532 4.462058 4.472975 5.515413 1.398731 3.431059 0.000000 5.474142 6.527150 5.664233 4.193763 4.404616 2.879929 3.433957 5.789764 2.170518 2.914613 3.944602 6.134112 6.137062 6.451511 1.090929 2.720814 2.735046 4.007305 3.431057 5.035529 2.174579 0.000000 7.112386 7.615192 7.946921 5.634475 4.653673 5.206533 3.376525 5.209795 3.856988 6.278972 2.153757 5.070943 5.080849 6.287039 3.419286 6.366689 6.375318 7.216223 1.091686 2.497552 2.156094 4.322384 0.000000 7.112360 7.946939 7.615106 5.634462 5.206525 4.653668 3.856980 6.278954 3.376524 5.209810 3.419286 6.367490 6.374443 7.216217 2.153752 5.069694 5.082170 6.287050 2.156096 4.322392 1.091686 2.497534 2.471502 0.000000 C9H12BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:3.2218,0,-.0001;3.8304,1.0445,.0001;3.8304,-1.0445,-.0005;1.7149,0,0;.8694,1.1029,-.0003;.8694,-1.1028,.0005;-.4481,.7031,0;1.2754,2.485,0;-.4481,-.7031,.0001;1.2755,-2.485,0;-1.6371,1.4268,.0002;.887,3.0005,-.8924;.8977,2.9977,.8985;2.3682,2.5384,-.0065;-1.6371,-1.4269,-.0002;.8858,-3.0009,.8914;.8993,-2.9972,-.8994;2.3683,-2.5382,.0082;-2.8315,.6993,.0001;-1.639,2.5177,.0004;-2.8315,-.6994,-.0002;-1.6389,-2.5178,-.0005;-3.7824,1.2357,.0002;-3.7823,-1.2358,-.0003; 1.5537483 0.9140549 0.5797644 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= 239 239 239 239 239 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -484.021682772975 -484.021682773 1 0.7579 4.785015089742e+02 -2.459466990109e+03 8.267401134568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572742682 LenY= 1572684641 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. 0.7579 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7230 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958728. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.10D-14 1.33D-09 XBig12= 2.32D+02 8.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.10D-14 1.33D-09 XBig12= 2.05D+01 1.48D+00. 72 vectors produced by pass 2 Test12= 2.10D-14 1.33D-09 XBig12= 6.33D-01 1.75D-01. 72 vectors produced by pass 3 Test12= 2.10D-14 1.33D-09 XBig12= 1.03D-02 2.48D-02. 72 vectors produced by pass 4 Test12= 2.10D-14 1.33D-09 XBig12= 1.14D-04 1.92D-03. 72 vectors produced by pass 5 Test12= 2.10D-14 1.33D-09 XBig12= 9.90D-07 1.53D-04. 72 vectors produced by pass 6 Test12= 2.10D-14 1.33D-09 XBig12= 1.10D-08 1.62D-05. 44 vectors produced by pass 7 Test12= 2.10D-14 1.33D-09 XBig12= 1.11D-10 1.17D-06. 6 vectors produced by pass 8 Test12= 2.10D-14 1.33D-09 XBig12= 6.17D-13 8.34D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.33D-09 XBig12= 3.98D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 557 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.87 Bohr**3. 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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) 0 2-A -484.0216828 0.757933 0. 0.750045 4.08E-9 3.482E-6 0.1981398 0.2094294 -483.8122534 -483.8113092 -483.8620176 4.5129166,-1.840951,-2.6719656,-8.3676213,-0.3835603,0.1948338 C01 [X(C9H12B1N2)] -0.6015248 -0.8713178 -0.0121937 0.3067103 -0.112488 -0.0130156 -0.112501 0.2209456 0.0133052 -0.0128917 0.0132251 -0.1634877 -0.3695333 -0.0817844 0.0046256 0.0640006 -0.0959227 -0.0029822 0.0088363 0.0003534 -0.0367156 -0.1245132 0.1569523 0.0062536 0.0111791 -0.3407351 -0.0088926 0.0018843 -0.0121695 -0.0369262 0.7834502 0.1023721 -0.0140703 0.1023332 0.8604489 0.0232536 -0.0134517 0.0228056 -0.032622 -0.7431182 -0.0061135 0.0137431 -0.2002197 -1.1731788 -0.0264592 0.0064735 -0.0293459 -0.1037951 -1.0513307 -0.3171816 0.0113425 -0.1230135 -0.865227 -0.0196844 0.0146733 -0.013977 -0.1035276 0.5538348 0.7662725 0.0113744 0.3053042 -0.0100995 -0.0081468 -0.0014219 -0.0177473 0.0556108 0.5525152 -0.2935094 -0.01631 -0.2342541 0.0968988 0.0010096 -0.0137358 0.0018139 0.2355116 -0.2947304 -0.0165792 0.0067294 0.4444057 0.8378153 0.0128778 0.0199872 0.0221157 0.0562922 0.3292492 -0.3189074 -0.0116893 -0.3781934 0.3198926 0.0119176 -0.0124953 0.0098405 0.2357457 0.127857 0.2335822 0.0007352 -0.0136405 0.1923859 0.0101569 -0.0062841 0.0046905 -0.1515639 -0.0043402 0.0366365 0.0196394 0.1065981 -0.0110174 0.0667932 -0.0464445 0.081173 -0.0465834 -0.0044347 0.0354255 -0.0188216 0.100682 -0.0012101 -0.0675163 0.0518745 -0.0796006 -0.0579528 0.0392999 0.0076924 0.001402 -0.0959504 0.0525442 0.0000513 -0.0019567 -0.0018758 0.0906472 0.1115145 -0.0198309 -0.0062103 0.2273623 0.2087154 0.0055028 0.0011113 0.0107623 -0.1515452 -0.0558562 0.0871488 -0.0540593 0.0184545 0.042884 -0.0402276 -0.0921244 0.0172724 -0.0487266 -0.048549 0.0838713 0.0580671 0.0173339 0.0405349 0.0434766 0.0933005 -0.0175711 -0.0558015 0.0801289 -0.080491 -0.0009752 0.0231734 0.0117278 -0.0024647 0.0015066 0.0000869 0.0906335 -0.3236975 -0.5302885 -0.0112934 0.0420748 0.0215218 0.003809 0.0049044 0.0159289 -0.1445841 -0.0207107 0.0773129 0.005376 0.0514669 0.0604496 -0.003051 0.0046382 -0.0036631 0.1304713 0.1401896 0.2180475 0.0002593 -0.354297 -0.4420095 -0.0010786 -0.0161675 -0.0130074 -0.1449678 0.0074465 0.0621516 0.0043351 0.0879902 0.0323123 -0.0046587 0.0051647 -0.0040897 0.1304465 0.0634805 -0.0229067 0.0006739 -0.0224963 -0.0889606 -0.0056445 0.0007261 -0.0056304 0.1266724 -0.0548627 -0.067385 0.0018884 -0.0677932 0.0292838 -0.0013469 0.0018926 -0.0013906 0.1267682 159.4169229|36.4467729|186.9932641|-0.9000473|2.6460636|67.1881212 0.000007473 0.000008980 0.000001733 0.000003753 -0.000005315 -0.000000997 -0.000003130 -0.000001322 -0.000000148 0.000007564 -0.000009437 -0.000002066 0.000003686 -0.000001588 -0.000001447 -0.000014197 -0.000000292 0.000003332 0.000003104 0.000008722 0.000000974 -0.000008468 -0.000001557 -0.000000532 0.000000608 0.000000739 -0.000002243 -0.000000951 -0.000001727 -0.000002343 0.000000663 -0.000003129 0.000000644 0.000001574 0.000002457 -0.000001273 0.000000025 0.000002408 0.000002775 0.000003704 0.000003922 0.000000085 -0.000003634 -0.000000480 0.000001377 0.000002528 0.000001031 0.000002391 0.000001476 0.000001309 -0.000002137 -0.000002685 -0.000000089 0.000000895 -0.000001758 -0.000000475 -0.000000701 -0.000000637 -0.000001713 0.000000043 -0.000000409 -0.000001420 -0.000000075 -0.000000661 -0.000000482 -0.000000164 0.000001122 -0.000000748 0.000000020 -0.000000749 0.000000208 -0.000000142 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:-.5304,2.0909,.0347;.6746,1.9989,.007;-1.0441,3.1845,.0766;-1.3865,.8509,.0173;-.9595,-.4707,-.0285;-2.7741,.781,.0436;-2.0369,-1.328,-.0307;.4082,-.921,-.0698;-3.1937,-.53,.0157;-3.6805,1.8996,.0944;-2.1169,-2.7172,-.0684;.6301,-1.5583,.8005;.5969,-1.4975,-.989;1.0731,-.0522,-.0525;-4.4646,-1.0976,.0262;-4.3449,1.8968,-.7839;-4.2971,1.8553,1.0059;-3.1037,2.8293,.1005;-3.394,-3.2872,-.058;-1.2205,-3.3378,-.1047;-4.5447,-2.4934,-.0116;-5.3632,-.4801,.0625;-3.4929,-4.374,-.0867;-5.5262,-2.9714,-.0046; Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C9H12BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:-.5304,2.0909,.0347;.6746,1.9989,.007;-1.0441,3.1845,.0766;-1.3865,.8509,.0173;-.9595,-.4707,-.0285;-2.7741,.781,.0436;-2.0369,-1.328,-.0307;.4082,-.921,-.0698;-3.1937,-.53,.0157;-3.6805,1.8996,.0944;-2.1169,-2.7172,-.0684;.6301,-1.5583,.8005;.5969,-1.4975,-.989;1.0731,-.0522,-.0525;-4.4646,-1.0976,.0262;-4.3449,1.8968,-.7839;-4.2971,1.8553,1.0059;-3.1037,2.8293,.1005;-3.394,-3.2872,-.058;-1.2205,-3.3378,-.1047;-4.5447,-2.4934,-.0116;-5.3632,-.4801,.0625;-3.4929,-4.374,-.0867;-5.5262,-2.9714,-.0046; chk=e2_RAD.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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: "e2_RAD.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 612 A 540 A 540 816 612 43 42 670.2193939388 24 24 24 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 -0.0157090340 0.000000 1.208885 0.000000 1.208892 2.089092 0.000000 1.506910 2.359294 2.359289 0.000000 2.598128 2.961591 3.657698 1.389663 0.000000 2.598077 3.657658 2.961510 1.389639 2.205662 0.000000 3.736708 4.292139 4.621670 2.274450 1.376832 2.235456 0.000000 3.156579 2.933108 4.357279 2.523578 1.440572 3.610732 2.479074 0.000000 3.736680 4.621671 4.292072 2.274435 2.235450 1.376829 1.406193 3.624165 0.000000 3.156460 4.357160 2.932931 2.523533 3.610722 1.440567 3.624170 4.969987 2.479081 0.000000 5.064120 5.480881 6.000099 3.643075 2.527366 3.561157 1.391936 3.098802 2.439328 4.877029 0.000000 3.905194 3.644986 5.081471 3.238009 2.096942 4.199366 2.803036 1.101276 4.036789 5.571132 3.105543 0.000000 3.898137 3.636323 5.074326 3.234406 2.097437 4.197818 2.807834 1.101322 4.039117 5.568659 3.114503 1.790919 0.000000 2.678079 2.090374 3.869811 2.621091 2.075392 3.937599 3.361561 1.094137 4.294048 5.140821 4.156721 1.786695 1.786733 0.000000 5.064083 6.000094 5.480792 3.643059 3.561150 2.527365 2.439321 4.877018 1.391936 3.098822 2.853674 5.173833 5.177806 5.636087 0.000000 3.906120 5.082449 3.646052 3.238497 4.199584 2.096880 4.036543 5.571563 2.802437 1.101271 5.173409 6.260923 5.998681 5.804139 3.104390 0.000000 3.896965 5.073103 3.634869 3.233835 4.197594 2.097498 4.039397 5.568236 2.808474 1.101327 5.178284 5.997722 6.258745 5.796367 3.115732 1.790921 0.000000 2.677925 3.869638 2.090160 2.621032 3.937573 2.075383 4.294040 5.140805 3.361558 1.094145 5.636082 5.803706 5.796767 5.076656 4.156735 1.786690 1.786750 0.000000 6.093646 6.670894 6.886383 4.599941 3.722874 4.116424 2.383422 4.478359 2.765433 5.196880 1.398532 4.463135 4.471819 5.515402 2.438733 5.320213 5.328466 6.125406 0.000000 5.474189 5.664341 6.527173 4.193775 2.879921 4.404616 2.170512 2.914576 3.433958 5.789765 1.090929 2.722292 2.733461 4.007267 3.944602 6.133842 6.137367 6.451492 2.174586 0.000000 6.093629 6.886409 6.670825 4.599933 4.116417 3.722874 2.765424 5.196861 2.383425 4.478378 2.438731 5.320986 5.327617 6.125400 1.398532 4.462058 4.472975 5.515413 1.398731 3.431059 0.000000 5.474142 6.527150 5.664233 4.193763 4.404616 2.879929 3.433957 5.789764 2.170518 2.914613 3.944602 6.134112 6.137062 6.451511 1.090929 2.720814 2.735046 4.007305 3.431057 5.035529 2.174579 0.000000 7.112386 7.615192 7.946921 5.634475 4.653673 5.206533 3.376525 5.209795 3.856988 6.278972 2.153757 5.070943 5.080849 6.287039 3.419286 6.366689 6.375318 7.216223 1.091686 2.497552 2.156094 4.322384 0.000000 7.112360 7.946939 7.615106 5.634462 5.206525 4.653668 3.856980 6.278954 3.376524 5.209810 3.419286 6.367490 6.374443 7.216217 2.153752 5.069694 5.082170 6.287050 2.156096 4.322392 1.091686 2.497534 2.471502 0.000000 C9H12BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:8,10,19,21,11,15,7,9,4,1,5,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:24nBHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;s4;s4;s5;s5;s6s7;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s15s19;s15;s19;s21;/rC:3.2218,0,-.0001;3.8304,1.0445,.0001;3.8304,-1.0445,-.0005;1.7149,0,0;.8694,1.1029,-.0003;.8694,-1.1028,.0005;-.4481,.7031,0;1.2754,2.485,0;-.4481,-.7031,.0001;1.2755,-2.485,0;-1.6371,1.4268,.0002;.887,3.0005,-.8924;.8977,2.9977,.8985;2.3682,2.5384,-.0065;-1.6371,-1.4269,-.0002;.8858,-3.0009,.8914;.8993,-2.9972,-.8994;2.3683,-2.5382,.0082;-2.8315,.6993,.0001;-1.639,2.5177,.0004;-2.8315,-.6994,-.0002;-1.6389,-2.5178,-.0005;-3.7824,1.2357,.0002;-3.7823,-1.2358,-.0003; 1.5537483 0.9140549 0.5797644 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= 609 609 609 609 609 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -484.288232450938 -484.409205553576 -0.120973102638 -484.534187818879 -0.124982265303 -484.534330104486 -0.000142285607 -484.534378167362 -0.000048062876 -484.534386634522 -0.000008467160 -484.534387016033 -0.000000381511 -484.534387105409 -0.000000089376 -484.534387134245 -0.000000028836 -484.534387143931 -0.000000009686 -484.534387145012 -0.000000001081 -484.534387145138 -0.000000000126 -484.534387145154 -0.000000000016 -484.534387145 13 0.7586 4.817415816441e+02 -2.463773544775e+03 8.272938910814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572101690 LenY= 1571726534 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. 0.7586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.00956 -0.00658 -0.00658 -0.02220 0.02179 0.02180 -0.00716 -0.00450 -0.00716 -0.00450 0.00166 0.00168 0.00170 0.00011 0.00166 0.00168 0.00171 0.00011 -0.00081 -0.00070 -0.00081 -0.00070 -0.00046 -0.00046 13.71906 -29.41862 -29.41908 -24.96148 7.04204 7.04229 -8.05285 -5.06107 -8.05385 -5.06131 1.86360 7.51247 7.61963 0.51150 1.86437 7.49731 7.63419 0.51211 -0.91137 -3.10745 -0.91218 -3.10788 -2.06372 -2.06323 4.89530 -10.49729 -10.49746 -8.90688 2.51277 2.51286 -2.87346 -1.80592 -2.87381 -1.80600 0.66498 2.68064 2.71887 0.18252 0.66525 2.67523 2.72407 0.18273 -0.32520 -1.10882 -0.32549 -1.10897 -0.73639 -0.73621 4.57619 -9.81299 -9.81315 -8.32625 2.34897 2.34905 -2.68614 -1.68819 -2.68648 -1.68827 0.62163 2.50589 2.54164 0.17062 0.62189 2.50083 2.54649 0.17082 -0.30400 -1.03653 -0.30427 -1.03668 -0.68838 -0.68822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.120957 -0.006092 -0.006093 -0.099992 -0.192712 -0.192720 0.025124 -0.002425 0.025128 -0.002425 -0.024240 -0.001797 -0.001792 -0.003558 -0.024244 -0.001798 -0.001792 -0.003558 -0.015845 -0.001850 -0.015841 -0.001851 0.001484 0.001483 -0.133657 0.005368 0.005369 -0.110247 -0.197013 -0.197022 0.008948 0.007475 0.008952 0.007475 -0.026974 0.004784 0.004782 0.008001 -0.026977 0.004785 0.004781 0.008001 -0.016935 0.003458 -0.016930 0.003458 -0.000491 -0.000491 0.254614 0.000725 0.000725 0.210239 0.389725 0.389742 -0.034072 -0.005050 -0.034080 -0.005050 0.051213 -0.002987 -0.002990 -0.004443 0.051221 -0.002987 -0.002990 -0.004443 0.032780 -0.001608 0.032771 -0.001608 -0.000992 -0.000993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 0.022739 -0.022739 -0.000000 -0.004710 0.004710 -0.001700 -0.001286 0.001700 0.001286 -0.000803 -0.001562 -0.001547 0.000888 0.000803 0.001563 0.001545 -0.000888 0.000127 -0.002252 -0.000127 0.002252 -0.003174 0.003173 0.000038 -0.000003 0.000005 -0.000003 0.000002 -0.000000 -0.000022 0.000014 0.000031 -0.000018 0.000025 0.000040 -0.000044 -0.000008 -0.000035 -0.000040 0.000044 0.000011 0.000019 -0.000002 -0.000027 0.000002 -0.000000 0.000000 0.000030 -0.000015 -0.000015 -0.000109 0.000011 -0.000031 -0.000016 0.000008 -0.000015 0.000010 0.000016 -0.002548 0.002566 -0.000020 0.000022 -0.002545 0.002569 -0.000025 -0.000004 -0.000005 -0.000001 -0.000006 0.000000 0.000001 0.0 1.0 -1.0E-4 1.0 -0.0 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.1337 -0.121 0.2546 -22.884 -20.71 43.594 -8.166 -7.39 15.555 -7.633 -6.908 14.541 1 B 11 0.7888 -0.6147 -3.0E-4 6.0E-4 3.0E-4 1.0 0.6147 0.7888 -6.0E-4 -0.0238 7.0E-4 0.0231 -12.705 0.387 12.319 -4.534 0.138 4.396 -4.238 0.129 4.109 2 H 1 0.7888 0.6147 2.0E-4 -6.0E-4 4.0E-4 1.0 -0.6147 0.7888 -7.0E-4 -0.0238 7.0E-4 0.0231 -12.705 0.387 12.318 -4.533 0.138 4.396 -4.238 0.129 4.109 3 H 1 0.0 1.0 3.0E-4 1.0 -0.0 0.0 -0.0 -3.0E-4 1.0 -0.1102 -0.1 0.2102 -14.794 -13.418 28.212 -5.279 -4.788 10.067 -4.935 -4.476 9.411 4 C 13 0.5407 0.8412 -0.0 0.8412 -0.5407 0.0 0.0 0.0 1.0 -0.2 -0.1897 0.3897 -7.715 -7.316 15.031 -2.753 -2.61 5.363 -2.573 -2.44 5.014 5 N 14 -0.5407 0.8412 0.0 0.8412 0.5407 0.0 -0.0 -1.0E-4 1.0 -0.2 -0.1897 0.3897 -7.715 -7.316 15.031 -2.753 -2.611 5.364 -2.574 -2.44 5.014 6 N 14 4.0E-4 4.0E-4 1.0 0.1034 0.9946 -4.0E-4 0.9946 -0.1034 -3.0E-4 -0.0341 0.0088 0.0253 -4.572 1.177 3.395 -1.631 0.42 1.211 -1.525 0.393 1.132 7 C 13 -0.0059 -0.0012 1.0 0.9919 0.1268 0.006 -0.1268 0.9919 5.0E-4 -0.0051 -0.0026 0.0076 -0.678 -0.347 1.025 -0.242 -0.124 0.366 -0.226 -0.116 0.342 8 C 13 -5.0E-4 4.0E-4 1.0 -0.1034 0.9946 -4.0E-4 0.9946 0.1034 5.0E-4 -0.0341 0.0088 0.0253 -4.573 1.177 3.396 -1.632 0.42 1.212 -1.525 0.393 1.133 9 C 13 0.0078 -0.0016 1.0 0.9919 -0.1267 -0.0079 0.1267 0.9919 6.0E-4 -0.0051 -0.0026 0.0076 -0.678 -0.347 1.025 -0.242 -0.124 0.366 -0.226 -0.116 0.342 10 C 13 0.2624 0.965 -3.0E-4 0.965 -0.2624 -3.0E-4 3.0E-4 2.0E-4 1.0 -0.0272 -0.024 0.0512 -3.649 -3.223 6.872 -1.302 -1.15 2.452 -1.217 -1.075 2.292 11 C 13 0.2209 0.3129 0.9237 0.9558 0.119 -0.2689 -0.1941 0.9423 -0.2728 -0.0038 -0.002 0.0058 -2.049 -1.068 3.118 -0.731 -0.381 1.112 -0.684 -0.356 1.04 12 H 1 -0.2163 -0.3136 0.9246 0.9572 0.1185 0.2641 -0.1924 0.9421 0.2745 -0.0038 -0.002 0.0058 -2.054 -1.065 3.119 -0.733 -0.38 1.113 -0.685 -0.355 1.04 13 H 1 0.0085 0.001 1.0 0.9971 -0.0761 -0.0084 0.0761 0.9971 -0.0016 -0.0044 -0.0036 0.0081 -2.371 -1.934 4.305 -0.846 -0.69 1.536 -0.791 -0.645 1.436 14 H 1 -0.2625 0.9649 -4.0E-4 0.9649 0.2625 4.0E-4 -5.0E-4 3.0E-4 1.0 -0.0272 -0.024 0.0512 -3.649 -3.224 6.873 -1.302 -1.15 2.453 -1.217 -1.075 2.293 15 C 13 -0.2214 0.3128 0.9237 0.9556 -0.1191 0.2694 0.1942 0.9423 -0.2725 -0.0038 -0.002 0.0058 -2.049 -1.069 3.118 -0.731 -0.381 1.112 -0.683 -0.357 1.04 16 H 1 0.2158 -0.3138 0.9247 0.9573 -0.1184 -0.2636 0.1922 0.9421 0.2748 -0.0039 -0.002 0.0058 -2.055 -1.064 3.119 -0.733 -0.38 1.113 -0.685 -0.355 1.04 17 H 1 -0.0106 0.0013 0.9999 0.997 0.0762 0.0105 -0.0761 0.9971 -0.0021 -0.0044 -0.0036 0.0081 -2.371 -1.934 4.305 -0.846 -0.69 1.536 -0.791 -0.645 1.436 18 H 1 -0.1142 0.9935 1.0E-4 0.9935 0.1142 -4.0E-4 4.0E-4 -1.0E-4 1.0 -0.0169 -0.0158 0.0328 -2.274 -2.124 4.399 -0.812 -0.758 1.57 -0.759 -0.709 1.467 19 C 13 0.9387 0.3446 0.0031 -0.0032 -4.0E-4 1.0 -0.3446 0.9388 -7.0E-4 -0.0027 -0.0016 0.0043 -1.428 -0.858 2.286 -0.51 -0.306 0.816 -0.476 -0.286 0.763 20 H 1 0.1144 0.9934 1.0E-4 0.9934 -0.1144 5.0E-4 -6.0E-4 -0.0 1.0 -0.0169 -0.0158 0.0328 -2.274 -2.124 4.398 -0.811 -0.758 1.569 -0.758 -0.708 1.467 21 C 13 0.9388 -0.3445 -0.0038 0.0039 -5.0E-4 1.0 0.3445 0.9388 -9.0E-4 -0.0027 -0.0016 0.0043 -1.428 -0.858 2.286 -0.51 -0.306 0.816 -0.476 -0.286 0.763 22 H 1 0.5928 0.8053 -1.0E-4 1.0E-4 -0.0 1.0 0.8053 -0.5928 -1.0E-4 -0.0028 -0.001 0.0038 -1.509 -0.53 2.038 -0.538 -0.189 0.727 -0.503 -0.177 0.68 23 H 1 PT2757.200S 2025-06-24T17:31:41.000 -14.49445 -14.49444 -10.34504 -10.33490 -10.33438 -10.32840 -10.32840 -10.30115 -10.30113 -10.29560 -10.29504 -6.79882 -1.14213 -1.04149 -0.96042 -0.87502 -0.85837 -0.84492 -0.79054 -0.74204 -0.70977 -0.68827 -0.62622 -0.61676 -0.59477 -0.58782 -0.55089 -0.54670 -0.53927 -0.53762 -0.53498 -0.49719 -0.48983 -0.48723 -0.45659 -0.44103 -0.44078 -0.42849 -0.39716 -0.39032 -0.33588 -0.32305 -0.21271 0.04781 0.06438 0.10344 0.11451 0.11622 0.12674 0.15381 0.16082 0.16121 0.17215 0.18025 0.18535 0.18920 0.19106 0.19252 0.19722 0.20385 0.21515 0.21933 0.22630 0.23407 0.25870 0.25989 0.27562 0.27620 0.28327 0.28497 0.28655 0.30272 0.31324 0.31577 0.32192 0.33877 0.34488 0.35006 0.35553 0.36979 0.37493 0.39486 0.39978 0.40349 0.41008 0.41758 0.42276 0.42925 0.43876 0.44363 0.45035 0.46057 0.46309 0.48031 0.48253 0.48829 0.49119 0.49225 0.49894 0.49969 0.50282 0.52682 0.52735 0.53304 0.53382 0.55205 0.55444 0.56498 0.56796 0.57364 0.58273 0.59232 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1.93364 1.94389 1.97291 1.98186 1.98927 2.01703 2.04451 2.04552 2.05017 2.07675 2.08111 2.09532 2.10919 2.12218 2.12326 2.14583 2.18817 2.19899 2.20777 2.24410 2.26690 2.27814 2.30678 2.30885 2.33267 2.35900 2.36229 2.40971 2.42219 2.42668 2.43856 2.44568 2.47114 2.49069 2.49104 2.52658 2.53056 2.54411 2.54701 2.55064 2.61640 2.64010 2.64838 2.65613 2.66527 2.68840 2.71192 2.71887 2.72382 2.73597 2.75540 2.76192 2.78365 2.80610 2.81747 2.83331 2.86118 2.86296 2.88944 2.89984 2.90229 2.90908 2.91142 2.93107 2.93704 2.94160 2.96610 2.97788 2.99230 3.00184 3.00442 3.01492 3.03262 3.04620 3.05714 3.05897 3.07419 3.07995 3.10233 3.10894 3.10952 3.11285 3.13642 3.13851 3.14937 3.17513 3.17881 3.18162 3.19968 3.20520 3.22689 3.23387 3.23802 3.23853 3.24867 3.25895 3.26337 3.28919 3.30175 3.30760 3.34276 3.35342 3.36555 3.36765 3.37053 3.37952 3.38605 3.39042 3.40713 3.42731 3.43476 3.43823 3.44003 3.44908 3.46185 3.46609 3.48759 3.50915 3.51044 3.51567 3.52028 3.52903 3.53882 3.54963 3.56446 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3.07525 3.08070 3.10295 3.11011 3.11061 3.11453 3.14051 3.14129 3.15015 3.17679 3.17992 3.18236 3.20148 3.20609 3.22763 3.23490 3.23928 3.24180 3.25047 3.25960 3.26553 3.29013 3.30349 3.30911 3.34366 3.35447 3.36752 3.36954 3.37135 3.37989 3.38647 3.39192 3.40794 3.42899 3.43540 3.44068 3.44221 3.45052 3.46323 3.46766 3.48879 3.51030 3.51431 3.51781 3.52345 3.52984 3.54019 3.55412 3.56638 3.57405 3.58792 3.58831 3.61053 3.61175 3.61522 3.63353 3.65171 3.65923 3.68227 3.70147 3.72011 3.72516 3.74300 3.75478 3.76008 3.77113 3.78046 3.78348 3.79691 3.81915 3.82978 3.83732 3.83944 3.85974 3.87959 3.89041 3.89719 3.90093 3.90728 3.90863 3.93077 3.93679 3.94020 3.97112 3.97598 4.00323 4.01616 4.03274 4.04383 4.06336 4.06560 4.08101 4.10008 4.10057 4.10159 4.10215 4.10612 4.11245 4.12262 4.13231 4.16321 4.17153 4.17488 4.18602 4.20535 4.22637 4.22829 4.23583 4.25176 4.26551 4.27576 4.27881 4.28604 4.31952 4.32581 4.34652 4.35767 4.37190 4.37272 4.37324 4.37587 4.38256 4.42084 4.44451 4.47019 4.48404 4.51665 4.51743 4.53673 4.55715 4.56463 4.57666 4.58020 4.58415 4.60108 4.62387 4.68435 4.71081 4.72428 4.73356 4.73851 4.76680 4.78257 4.79482 4.81020 4.81901 4.82692 4.83714 4.85817 4.86063 4.86236 4.90320 4.90753 4.90892 4.93112 4.95030 5.01414 5.04102 5.04130 5.06187 5.09758 5.11518 5.13253 5.13377 5.18327 5.18763 5.19254 5.21509 5.22687 5.24201 5.25644 5.26659 5.27226 5.27896 5.31274 5.33773 5.35363 5.39205 5.40850 5.42251 5.42546 5.43757 5.44493 5.44824 5.45946 5.46421 5.47420 5.48495 5.51984 5.52075 5.52117 5.54334 5.56606 5.61046 5.63807 5.64713 5.68423 5.70973 5.72416 5.73693 5.75384 5.82686 5.83356 5.92016 5.97029 6.02433 6.07461 6.10530 6.15259 6.19471 6.22072 6.33347 6.43568 6.45088 6.88285 15.91574 22.88286 23.07814 23.24986 23.26219 23.43997 23.48184 23.78950 23.83147 24.10656 33.28525 33.35883 2-A. -2.6526 0.0000 0.0001 2.6526 -83.0741 -59.1584 -76.4798 -0.0003 0.0011 -0.0032 -10.1700 13.7457 -3.5757 -0.0003 0.0011 -0.0032 -86.9324 0.0010 -0.0019 -1.1664 -0.0010 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-484.5343871 S2=0.758623 S2-1=0. 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