Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 14-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 48 48 211 (5D, 7F) def2SVP 54 54 C1[X(C6H9BIN3)] C1[X(C6H9BIN3)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 251.79976999999994 0 1 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0167,.0158,1.4529;.127,-1.0051,2.1049;-1.3558,.0067,.638;-2.0472,-1.0602,.2052;-3.1503,-.6852,-.5334;-3.1519,.673,-.5457;-2.0496,1.0639,.1859;-3.8345,-1.4006,-.9777;-3.8378,1.3786,-1.0029;1.6119,-.0019,-.1942;-1.5924,-2.4342,.4627;-.9747,-2.763,-.3468;-1.0307,-2.4593,1.373;-2.4409,-3.0804,.5491;-1.5982,2.4434,.4186;-1.039,2.4867,1.3298;-.9789,2.7581,-.3953;-2.4481,3.0894,.4906;.1656,1.4198,2.3068;.269,2.3955,2.9002; /usr/local/CompChem/Gaussian/g16/g16 Output=e12_I.log chk=e12_I.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 11 1 12 14 12 12 14 1 1 127 12 1 1 1 12 1 1 1 12 14 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 1 0 2 0 0 2 1 1 5 0 1 1 1 0 1 1 1 0 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 -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 1 1 1 1 3 3 4 4 5 5 6 6 7 11 11 11 15 15 15 19 2 3 10 19 4 7 5 11 6 8 7 9 15 12 13 14 16 17 18 20 1.2164 1.5962 2.293 1.65 1.3429 1.3429 1.3795 1.47 1.3583 1.085 1.3796 1.085 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 4 4 4 12 12 13 7 7 7 16 16 17 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 3 10 19 10 19 19 4 7 7 5 11 11 6 8 8 7 9 9 6 15 15 12 13 14 13 14 14 16 17 18 17 18 18 110.2903 108.388 115.3773 103.3837 110.2823 108.3961 127.715 127.7015 104.5358 111.6088 121.794 126.5262 106.117 122.9742 130.9079 106.1158 130.9083 122.9751 111.609 121.7931 126.5279 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 1 1 19 19 20 20 15 15 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 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 2 2 10 10 19 19 1 1 7 7 1 1 4 4 3 3 11 11 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 6 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 15 15 15 15 15 15 4 7 4 7 4 7 5 11 5 11 6 15 6 15 6 8 6 8 12 13 14 12 13 14 7 9 7 9 3 15 3 15 16 17 18 16 17 18 -27.2738 155.633 88.4273 -88.6659 -155.8657 27.0411 -176.4747 0.6483 1.1497 178.2727 176.4765 -0.6687 -1.1484 -178.2935 -0.7336 179.5736 -177.6905 2.6167 -91.079 28.921 148.921 85.5919 -154.4081 -34.4081 0.002 -179.6547 179.661 0.0043 0.7302 177.7104 -179.5791 -2.5989 -29.0672 90.9328 -149.0672 154.2363 -85.7637 34.2363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 223 A 211 A 380 223 732.7697281661 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00182 0.00514 0.01320 0.01587 0.01696 0.02092 0.02398 0.02465 0.03254 0.05114 0.06118 0.06535 0.07495 0.07561 0.07599 0.07764 0.08505 0.09380 0.15650 0.15847 0.15992 0.16018 0.16039 0.16111 0.16132 0.16398 0.16611 0.20790 0.22271 0.23016 0.23270 0.23566 0.24437 0.24919 0.25737 0.31283 0.35146 0.35397 0.35397 0.35966 0.36770 0.37188 0.37304 0.37326 0.37418 0.37989 0.42688 0.48292 0.50095 0.52295 0.58508 0.64411 1.35853 -8.29017837e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.28891 3.03439 4.32530 2.97710 2.54729 2.54677 2.60225 2.74837 2.56611 2.05154 2.60184 2.05160 2.75356 2.07496 2.07261 2.07103 2.07229 2.07505 2.07084 2.19092 1.93169 1.87010 1.93936 1.81595 1.95974 1.94143 2.18035 2.24820 1.85298 1.92237 2.17547 2.18359 1.86266 2.13677 2.28375 1.86638 2.28265 2.13416 1.92038 2.18439 2.17674 1.91347 1.92655 1.89404 1.90507 1.91234 1.91232 1.93158 1.90713 1.89099 1.89865 1.92359 1.91180 3.11426 3.09711 -0.38792 2.82409 1.61554 -1.45563 -2.56626 0.64576 -3.08055 0.00016 0.00392 3.08464 3.07910 -0.00255 -0.00239 -3.08404 -0.00398 3.13706 -3.08435 0.05669 -0.97826 1.12094 -3.06637 2.09345 -2.09053 0.00534 0.00238 -3.14051 -3.13860 0.00170 -0.00002 3.08195 -3.14046 -0.05849 -1.22624 0.86412 2.94608 1.98388 -2.20895 -0.12698 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00003 -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 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00018 0.00017 0.00017 0.00020 0.00019 0.00019 -0.00000 -0.00001 0.00002 -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 -0.00002 0.00002 0.00000 0.00002 -0.00003 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00002 0.00004 -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 0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00007 -0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00003 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00018 0.00014 0.00016 0.00023 0.00019 0.00021 2.28891 3.03437 4.32534 2.97709 2.54729 2.54677 2.60225 2.74837 2.56611 2.05154 2.60184 2.05160 2.75356 2.07496 2.07261 2.07103 2.07229 2.07506 2.07084 2.19092 1.93171 1.87008 1.93939 1.81592 1.95977 1.94140 2.18035 2.24820 1.85298 1.92237 2.17546 2.18361 1.86266 2.13678 2.28375 1.86638 2.28265 2.13416 1.92038 2.18438 2.17675 1.91346 1.92655 1.89404 1.90507 1.91234 1.91231 1.93158 1.90711 1.89100 1.89863 1.92361 1.91183 3.11429 3.09713 -0.38792 2.82412 1.61552 -1.45563 -2.56633 0.64572 -3.08054 0.00017 0.00392 3.08462 3.07907 -0.00254 -0.00240 -3.08400 -0.00396 3.13708 -3.08432 0.05671 -0.97822 1.12098 -3.06633 2.09348 -2.09050 0.00538 0.00236 -3.14053 -3.13862 0.00169 -0.00000 3.08192 -3.14044 -0.05851 -1.22607 0.86426 2.94624 1.98411 -2.20876 -0.12677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000334 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.484320e-10 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 1 1 1 1 3 3 4 4 5 5 6 6 7 11 11 11 15 15 15 19 2 3 10 19 4 7 5 11 6 8 7 9 15 12 13 14 16 17 18 20 1.2112 1.6057 2.2888 1.5754 1.348 1.3477 1.3771 1.4544 1.3579 1.0856 1.3768 1.0857 1.4571 1.098 1.0968 1.0959 1.0966 1.0981 1.0958 1.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 4 4 4 12 12 13 7 7 7 16 16 17 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 3 10 19 10 19 19 4 7 7 5 11 11 6 8 8 7 9 9 6 15 15 12 13 14 13 14 14 16 17 18 17 18 18 110.6779 107.1486 111.1173 104.0465 112.2851 111.2355 124.925 128.8126 106.1679 110.1437 124.6454 125.1106 106.7227 122.4281 130.8492 106.9354 130.7862 122.2784 110.0298 125.1562 124.7178 109.6335 110.3834 108.5205 109.1526 109.5687 109.5677 110.6715 109.2704 108.3459 108.7845 110.2139 109.5383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 1 19 20 15 -1 178.434 -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 2 2 10 10 19 19 1 1 7 7 1 1 4 4 3 3 11 11 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 15 15 15 15 15 4 7 4 7 4 7 5 11 5 11 6 15 6 15 6 8 6 8 12 13 14 12 13 14 7 9 7 9 3 15 3 15 16 17 18 16 17 -22.2264 161.8087 92.5638 -83.4012 -147.0359 36.9992 -176.5027 0.0093 0.2247 176.7366 176.4193 -0.1462 -0.1369 -176.7024 -0.228 179.7404 -176.7201 3.2483 -56.0503 64.2253 -175.6899 119.9458 -119.7786 0.3062 0.1364 -179.9378 -179.8284 0.0975 -0.0013 176.5826 -179.9349 -3.351 -70.2586 49.5104 168.798 113.6678 -126.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0151213312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0167,.0158,1.4529;.127,-1.0051,2.1049;-1.3558,.0067,.638;-2.0472,-1.0602,.2052;-3.1503,-.6852,-.5334;-3.1519,.673,-.5457;-2.0496,1.0639,.1859;-3.8345,-1.4006,-.9777;-3.8377,1.3786,-1.0029;1.6119,-.0019,-.1942;-1.5924,-2.4342,.4626;-.9747,-2.763,-.3468;-1.0307,-2.4593,1.373;-2.4409,-3.0804,.5491;-1.5982,2.4434,.4186;-1.039,2.4867,1.3298;-.9789,2.7581,-.3953;-2.4481,3.0894,.4906;.1656,1.4198,2.3068;.269,2.3955,2.9002; 0.000000 1.216364 0.000000 1.596243 2.318220 0.000000 2.640868 2.887704 1.342941 0.000000 3.803546 4.219447 2.251917 1.379534 0.000000 3.803485 4.537950 2.251918 2.188237 1.358283 0.000000 2.640682 3.563793 1.342902 2.124182 2.188247 1.379569 0.000000 4.769285 5.035121 3.276409 2.170201 1.085038 2.225409 3.257875 0.000000 4.769179 5.573128 3.276405 3.257858 2.225408 1.085033 2.170238 2.779349 0.000000 2.293011 2.914979 3.082264 3.829952 4.822984 4.824240 3.832359 5.677504 5.679705 0.000000 3.093972 2.774149 2.458574 1.470000 2.545193 3.619868 3.538665 2.858280 4.661206 4.076184 0.000000 3.455965 3.211681 2.964148 2.086720 3.014184 4.072566 4.010488 3.229959 5.077439 3.786466 1.070000 0.000000 2.688867 1.997724 2.593656 2.086720 3.357745 4.241748 3.854909 3.808915 5.315468 3.934271 1.070000 1.747303 0.000000 4.055034 3.649867 3.273407 2.086720 2.722479 3.973936 4.178529 2.663630 4.923692 5.143406 1.070000 1.747303 1.747303 0.000000 3.093620 4.208508 2.458531 3.538672 3.619892 2.545243 1.470000 4.661241 2.858355 4.081634 4.877772 5.299120 5.026865 5.589203 0.000000 2.689780 3.762039 2.594167 3.855127 4.241547 3.357357 2.086720 5.315190 3.808257 3.942498 5.027319 5.511330 4.946266 5.793779 1.070000 0.000000 3.453509 4.651350 2.963116 4.010137 4.073172 3.015341 2.086720 5.078265 3.231932 3.790839 5.298325 5.521284 5.509160 6.092379 1.070000 1.747303 0.000000 4.055607 5.099180 3.273827 4.178688 3.973606 2.721836 2.086720 4.923255 2.662453 5.148690 5.589552 6.092828 5.794477 6.170080 1.070000 1.747303 1.747303 0.000000 1.650000 2.433588 2.663923 3.932352 4.846963 4.438504 3.087361 5.894357 5.194472 3.220002 4.620065 5.083086 4.165448 5.489541 2.779159 1.882473 3.225187 3.594045 0.000000 2.796600 3.495179 3.669313 4.956733 5.742120 5.152080 3.810035 6.803463 5.756194 4.138397 5.721214 6.220889 5.252683 6.546462 3.105958 2.045783 3.542421 3.697319 1.146600 0.000000 C6H9BIN3 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 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.2053,.3505,1.0905;.2747,-.2608,2.1398;-1.1816,.0441,.362;-1.9363,-1.062,.464;-3.0326,-1.0078,-.3717;-2.9631,.1904,-1.0076;-1.8277,.8119,-.5304;-3.7619,-1.8081,-.4417;-3.6199,.6438,-1.7427;1.7647,-.5111,-.353;-1.5492,-2.1868,1.3277;-.9656,-2.8847,.7644;-.9719,-1.8218,2.1513;-2.4285,-2.6727,1.696;-1.3001,2.1165,-.9554;-.7216,2.5427,-.1626;-.6812,1.9869,-1.8186;-2.1133,2.7694,-1.1944;.4443,1.9792,1.2038;.6104,3.1109,1.2825; 0.9204548 0.5272212 0.4131100 -14.55410 -14.55006 -14.41451 -10.39566 -10.37892 -10.37752 -10.36457 -10.34098 -10.29768 -6.91536 -6.87889 -4.93445 -4.92437 -4.92410 -1.96855 -1.96555 -1.96529 -1.95670 -1.95669 -1.18687 -1.06200 -0.97526 -0.92033 -0.87654 -0.82119 -0.76132 -0.75161 -0.71831 -0.67179 -0.62992 -0.61727 -0.59588 -0.57003 -0.56843 -0.56396 -0.52881 -0.52202 -0.51447 -0.50580 -0.45235 -0.42907 -0.41870 -0.40833 -0.38541 -0.38251 -0.34046 -0.30521 -0.30350 0.02800 0.06062 0.10314 0.10785 0.12925 0.13620 0.14730 0.17239 0.17511 0.18482 0.19839 0.20223 0.21208 0.21713 0.24206 0.25141 0.25734 0.27263 0.29048 0.30244 0.31491 0.33783 0.38613 0.39419 0.40744 0.42313 0.43268 0.45102 0.47308 0.47960 0.48325 0.49850 0.50153 0.50871 0.51339 0.52149 0.53920 0.55679 0.55940 0.58570 0.59535 0.60932 0.63258 0.65885 0.67198 0.67861 0.68693 0.70103 0.71500 0.72498 0.73137 0.73972 0.74387 0.74708 0.75653 0.76531 0.77192 0.77888 0.79964 0.81326 0.82905 0.85448 0.86710 0.88794 0.90730 0.91131 0.94838 0.96463 0.97044 1.00516 1.02616 1.04835 1.07647 1.11493 1.13903 1.15106 1.19258 1.21009 1.22266 1.23297 1.23730 1.26545 1.27859 1.29014 1.32360 1.41075 1.45714 1.48519 1.50027 1.51032 1.57355 1.59536 1.61776 1.62665 1.64766 1.65545 1.68103 1.69118 1.71165 1.77752 1.78636 1.80987 1.82577 1.83747 1.84463 1.84860 1.87960 1.89558 1.90305 1.91880 1.93146 1.94437 1.96828 1.98563 2.00167 2.04453 2.07506 2.08675 2.13547 2.14212 2.15050 2.18009 2.19232 2.22342 2.29821 2.36209 2.37253 2.38120 2.40108 2.41416 2.42152 2.45731 2.48817 2.51497 2.56047 2.57736 2.63599 2.67767 2.71720 2.76912 2.78686 2.80626 2.83144 2.86412 2.87949 2.90678 2.94229 3.00360 3.02833 3.04121 3.05525 3.06872 3.07267 3.11145 3.20099 3.40409 3.41210 3.53797 3.57197 18.88333 18.90732 19.17294 56.67847 1-A. -8.3067 -4.1998 -1.9350 9.5070 -76.1809 -90.6802 -85.5363 0.8103 1.6954 -11.9124 7.9516 -6.5477 -1.4039 0.8103 1.6954 -11.9124 25.3520 -90.1129 -28.4845 -8.9685 -22.9733 -25.2257 15.2031 -18.4801 -27.7190 7.7091 -1577.4752 -1266.7727 -484.3938 -2.0246 20.5878 -61.5904 -107.5937 -32.1131 -31.4261 -427.1084 -339.7114 -281.1968 -19.9210 -27.9237 -22.1465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0994,.0226,1.3456;.2838,-1.0356,1.9053;-1.3402,.0448,.6346;-2.0418,-1.0497,.2782;-3.1957,-.6808,-.3766;-3.2044,.6765,-.4183;-2.0556,1.1044,.2083;-3.9078,-1.4075,-.7553;-3.9271,1.3684,-.8398;1.5807,.1322,-.3958;-1.5987,-2.4194,.4849;-.6192,-2.5659,.0107;-1.5155,-2.6363,1.5568;-2.3317,-3.0949,.0295;-1.6403,2.4966,.3195;-1.6632,2.8251,1.3655;-.6156,2.6007,-.0614;-2.3197,3.1085,-.2845;.2944,1.2309,2.3376;.3787,2.1201,3.0768; 0.000000 1.211240 0.000000 1.605729 2.327880 0.000000 2.621777 2.838269 1.347968 0.000000 3.783930 4.176035 2.234227 1.377053 0.000000 3.801837 4.527434 2.232270 2.194617 1.357925 0.000000 2.665962 3.596060 1.347691 2.155224 2.197467 1.376835 0.000000 4.745151 4.978572 3.260893 2.162910 1.085626 2.225086 3.266302 0.000000 4.774874 5.571883 3.258508 3.263626 2.224566 1.085662 2.161217 2.777197 0.000000 2.288849 2.888043 3.098587 3.869567 4.845175 4.816074 3.812195 5.711765 5.662277 0.000000 3.096387 2.734202 2.482185 1.454375 2.513021 3.602565 3.564015 2.809664 4.639350 4.170731 0.000000 2.999804 2.597436 2.779302 2.096187 3.215831 4.168925 3.946256 3.569789 5.209946 3.504978 1.098021 0.000000 3.118083 2.433330 2.840649 2.104589 3.222555 4.210444 4.012826 3.546667 5.253278 4.589566 1.096777 1.788515 0.000000 4.166701 3.821000 3.347650 2.080598 2.595991 3.896822 4.212150 2.438724 4.818892 5.089462 1.095942 1.792441 1.791413 0.000000 3.193706 4.323547 2.490170 3.569188 3.605550 2.510794 1.457119 4.641010 2.801179 4.059172 4.918969 5.173665 5.281418 5.641578 0.000000 3.310695 4.357380 2.892876 4.042197 4.204127 3.189693 2.110424 5.239333 3.480058 4.569112 5.318276 5.655783 5.466722 6.105576 1.096610 0.000000 3.022757 4.230730 2.746281 3.933711 4.186185 3.245290 2.094052 5.233086 3.618043 3.321012 5.144490 5.167053 5.554654 5.949183 1.098071 1.784324 0.000000 4.246380 5.361603 3.345268 4.205288 3.890371 2.591474 2.080683 4.810210 2.433167 4.907562 5.627588 5.931072 6.086063 6.211389 1.095841 1.798295 1.792064 0.000000 1.575411 2.307377 2.641755 3.860021 4.816825 4.488212 3.173642 5.846813 5.285411 3.214478 4.510055 4.545836 4.340578 5.562032 3.068781 2.705252 2.908489 4.151385 0.000000 2.733906 3.367441 3.636718 4.872182 5.704977 5.209467 3.896838 6.745545 5.868954 4.177928 5.588776 5.688142 5.340546 6.620288 3.438091 2.755853 3.326817 4.422261 1.159387 0.000000 C6H9BIN3 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 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.213,.3457,1.0732;.2831,-.2977,2.097;-1.1868,.0815,.3322;-1.9611,-1.0073,.511;-3.05,-.9582,-.3306;-2.9431,.1941,-1.041;-1.7913,.8197,-.6195;-3.8031,-1.7398,-.3544;-3.5859,.6174,-1.8067;1.7739,-.5064,-.3677;-1.644,-2.1097,1.405;-.6602,-2.5232,1.1463;-1.6268,-1.7646,2.4459;-2.4102,-2.8845,1.2878;-1.2661,2.0575,-1.1811;-1.3077,2.8663,-.4417;-.2205,1.9049,-1.4798;-1.8644,2.3181,-2.0613;.4645,1.8767,1.3467;.5903,3.0109,1.5512; 0.9141138 0.5084602 0.4191277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 20 MxSgA2= 20. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 20 MxSgA2= 20. 1 -3.26809486e+00 -1.65231122e+00 -7.61297037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 1 6 7 6 6 7 1 1 53 6 1 1 1 6 1 1 1 6 7 0.004339061 0.018322504 0.007883345 0.002908012 0.006653335 0.002618918 -0.015849029 0.004931220 -0.006306148 0.008985196 -0.024207775 0.007646239 0.004550703 -0.000098531 0.002729851 0.005821538 -0.000431890 0.003953476 0.005982761 0.021760816 0.004313404 0.000379982 -0.001053312 0.000389864 0.000353997 0.001051226 0.000474022 -0.000531533 -0.000882676 0.001559328 -0.013718677 0.020614280 -0.008999901 0.013019845 -0.005918893 -0.014799039 0.008661041 0.000727143 0.014184251 -0.016303956 -0.010835572 0.001454345 -0.018844953 -0.016372574 -0.013879311 0.000261027 0.005597453 0.005815215 0.012672124 0.005264172 -0.015539650 -0.016834431 0.010463322 0.000455089 0.008014135 -0.060384699 -0.014682720 0.006133156 0.024800451 0.020729420 0.060384699 0.013304842 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -720.549160774764 -720.549161173319 -0.000000398555 -720.549161198713 -0.000000025394 -720.549161199270 -0.000000000556 -720.549161199351 -0.000000000082 -720.549161199350 0.000000000001 -720.549161199 6 5.317474438319e+02 -3.069464848917e+03 1.087769434141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572758974 LenY= 1572708804 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3958S 2025-07-14T16:45:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H C N C C N H H I C H H H C H H H C N -0.152754 -0.034248 0.250582 -0.285673 0.059124 0.065141 -0.277592 0.068211 0.069964 -0.197292 0.135998 0.075479 0.077559 0.052649 0.139618 0.063357 0.071335 0.045593 -0.119831 -0.107221 -0.00000 -14.55653 -14.55519 -14.41098 -10.39834 -10.37917 -10.37829 -10.37361 -10.36373 -10.28976 -6.91478 -6.86676 -4.93372 -4.92382 -4.92365 -1.96786 -1.96487 -1.96469 -1.95625 -1.95625 -1.18835 -1.06971 -0.95812 -0.91968 -0.88107 -0.82055 -0.76024 -0.75514 -0.71684 -0.67279 -0.63296 -0.61898 -0.59423 -0.57523 -0.57162 -0.56809 -0.52414 -0.51718 -0.50972 -0.50430 -0.45496 -0.42303 -0.41424 -0.40983 -0.38152 -0.37702 -0.33809 -0.30471 -0.30277 0.02326 0.06378 0.10312 0.10636 0.12991 0.13068 0.14093 0.16926 0.17391 0.18324 0.18747 0.19273 0.19970 0.21681 0.22583 0.25484 0.26708 0.27521 0.28913 0.30105 0.30643 0.32352 0.38729 0.39492 0.40682 0.41499 0.42037 0.45125 0.45539 0.47105 0.47802 0.50034 0.51023 0.51741 0.52250 0.52913 0.53761 0.55180 0.57921 0.58781 0.59569 0.60437 0.63386 0.65686 0.66313 0.66610 0.68019 0.69876 0.70689 0.71599 0.72353 0.73274 0.73777 0.74537 0.74759 0.76445 0.77138 0.77298 0.78894 0.79636 0.82159 0.83681 0.85721 0.87911 0.89857 0.90704 0.93759 0.95200 0.96784 1.00739 1.01264 1.04908 1.08162 1.08828 1.12458 1.15263 1.18150 1.21426 1.22249 1.23755 1.24538 1.25583 1.27169 1.29240 1.31602 1.38410 1.41222 1.47917 1.49871 1.55141 1.56430 1.59234 1.61511 1.62168 1.63382 1.66948 1.68432 1.70125 1.72807 1.76163 1.77906 1.79026 1.80349 1.83561 1.84150 1.84508 1.85029 1.87699 1.87890 1.90896 1.92086 1.93648 1.97129 1.98655 2.00297 2.04084 2.07568 2.08209 2.11643 2.11807 2.15313 2.15892 2.18984 2.20524 2.30136 2.35363 2.36282 2.36582 2.38406 2.38967 2.40657 2.41996 2.47099 2.47849 2.52340 2.56339 2.62598 2.65608 2.70461 2.74560 2.77337 2.80402 2.81081 2.84499 2.85047 2.88378 2.91677 2.96037 2.98697 3.00428 3.01889 3.06214 3.07629 3.10870 3.19274 3.40970 3.43027 3.53031 3.56075 18.89293 18.92639 19.15868 56.69420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H C N C C N H H I C H H H C H H H C N -0.219985 -0.039795 0.266769 -0.272130 0.053981 0.056585 -0.262208 0.068931 0.070200 -0.206015 0.081128 0.102318 0.092298 0.059202 0.082628 0.101447 0.100316 0.057168 -0.101840 -0.090997 -0.00000 -3.35952953e+00 -1.58103356e+00 -1.02738966e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5391 -4.0186 -2.6114 9.7920 -75.8765 -90.5894 -85.8302 0.9704 1.4501 -14.3536 8.2222 -6.4907 -1.7315 0.9704 1.4501 -14.3536 26.5101 -84.3484 -32.9163 -7.8063 -24.1065 -24.7479 11.5129 -20.2987 -33.0709 8.4170 -1599.8123 -1186.8621 -556.5718 5.0307 17.0570 -56.4986 -121.9068 -32.4255 -45.7923 -419.8897 -350.1578 -294.3380 -22.9851 -30.5512 -28.7524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -720.5491612 8.054E-9 2.121E-6 6.2235332,5.290376,-11.5139092,-0.1429526,1.0860466,-6.7731826 C01 [X(C6H9B1I1N3)] -3.3469708 -1.1378307 -1.5312619 -0.000008787 0.000000605 0.000006566 0.000002023 0.000000520 -0.000002592 0.000003637 0.000000311 -0.000000441 -0.000001092 -0.000001658 -0.000001006 0.000000430 -0.000001079 0.000001109 0.000000374 -0.000001270 0.000000126 -0.000001170 -0.000001342 0.000001479 -0.000000140 -0.000001400 0.000001681 -0.000000721 -0.000001626 -0.000000113 0.000001559 0.000002044 -0.000002930 0.000002861 0.000001812 -0.000000595 0.000001463 0.000000368 0.000000818 0.000001511 -0.000000076 0.000001060 0.000001350 -0.000000520 0.000001381 -0.000003983 0.000002440 -0.000003439 0.000001343 -0.000000298 0.000000147 -0.000000125 -0.000001036 0.000001020 -0.000001629 -0.000001293 0.000000484 0.000000777 0.000002514 -0.000003596 0.000000319 0.000000983 -0.000001160 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0994,.0226,1.3456;.2838,-1.0356,1.9053;-1.3402,.0448,.6346;-2.0418,-1.0497,.2782;-3.1957,-.6808,-.3766;-3.2044,.6765,-.4183;-2.0556,1.1044,.2083;-3.9078,-1.4075,-.7553;-3.9271,1.3684,-.8398;1.5807,.1322,-.3958;-1.5987,-2.4194,.4849;-.6192,-2.5659,.0107;-1.5155,-2.6363,1.5568;-2.3317,-3.0949,.0295;-1.6403,2.4966,.3195;-1.6632,2.8251,1.3655;-.6156,2.6007,-.0614;-2.3197,3.1085,-.2845;.2944,1.2309,2.3376;.3787,2.1201,3.0768; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 54 C1[X(C6H9BIN3)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0994,.0226,1.3456;.2838,-1.0356,1.9053;-1.3402,.0448,.6346;-2.0418,-1.0497,.2782;-3.1957,-.6808,-.3766;-3.2044,.6765,-.4183;-2.0556,1.1044,.2083;-3.9078,-1.4075,-.7553;-3.9271,1.3684,-.8398;1.5807,.1322,-.3958;-1.5987,-2.4194,.4849;-.6192,-2.5659,.0107;-1.5155,-2.6363,1.5568;-2.3317,-3.0949,.0295;-1.6403,2.4966,.3195;-1.6632,2.8251,1.3655;-.6156,2.6007,-.0614;-2.3197,3.1085,-.2845;.2944,1.2309,2.3376;.3787,2.1201,3.0768; 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 11 1 12 14 12 12 14 1 1 127 12 1 1 1 12 1 1 1 12 14 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 1 0 2 0 0 2 1 1 5 0 1 1 1 0 1 1 1 0 2 2.7500000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e12_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 3 3 4 4 5 5 6 6 7 11 11 11 15 15 15 19 2 3 10 19 4 7 5 11 6 8 7 9 15 12 13 14 16 17 18 20 1.2112 1.6057 2.2888 1.5754 1.348 1.3477 1.3771 1.4544 1.3579 1.0856 1.3768 1.0857 1.4571 1.098 1.0968 1.0959 1.0966 1.0981 1.0958 1.1594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 4 4 4 12 12 13 7 7 7 16 16 17 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 3 10 19 10 19 19 4 7 7 5 11 11 6 8 8 7 9 9 6 15 15 12 13 14 13 14 14 16 17 18 17 18 18 110.6779 107.1486 111.1173 104.0465 112.2851 111.2355 124.925 128.8126 106.1679 110.1437 124.6454 125.1106 106.7227 122.4281 130.8492 106.9354 130.7862 122.2784 110.0298 125.1562 124.7178 109.6335 110.3834 108.5205 109.1526 109.5687 109.5677 110.6715 109.2704 108.3459 108.7845 110.2139 109.5383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 1 1 19 19 20 20 15 15 -1 -2 178.434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4515 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 2 2 10 10 19 19 1 1 7 7 1 1 4 4 3 3 11 11 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 6 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 15 15 15 15 15 15 4 7 4 7 4 7 5 11 5 11 6 15 6 15 6 8 6 8 12 13 14 12 13 14 7 9 7 9 3 15 3 15 16 17 18 16 17 18 -22.2264 161.8087 92.5638 -83.4012 -147.0359 36.9992 -176.5027 0.0093 0.2247 176.7366 176.4193 -0.1462 -0.1369 -176.7024 -0.228 179.7404 -176.7201 3.2483 -56.0503 64.2253 -175.6899 119.9458 -119.7786 0.3062 0.1364 -179.9378 -179.8284 0.0975 -0.0013 176.5826 -179.9349 -3.351 -70.2586 49.5104 168.798 113.6678 -126.5632 -7.2757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00161 0.00503 0.00913 0.01027 0.01233 0.01284 0.01916 0.03985 0.04088 0.04969 0.05876 0.05915 0.06056 0.06103 0.06224 0.07234 0.07421 0.10260 0.10318 0.10640 0.12539 0.13454 0.13555 0.14925 0.15652 0.16407 0.17920 0.18210 0.18231 0.18815 0.21017 0.22289 0.23200 0.23926 0.24655 0.27582 0.33957 0.34755 0.35017 0.35239 0.35368 0.35628 0.35675 0.37089 0.38256 0.38363 0.38491 0.43439 0.45100 0.48216 0.53232 0.60082 1.28918 Angle between quadratic step and forces= 69.93 degrees. 1 2 0.00007480 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 R20 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 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 2.28891 3.03439 4.32530 2.97710 2.54729 2.54677 2.60225 2.74837 2.56611 2.05154 2.60184 2.05160 2.75356 2.07496 2.07261 2.07103 2.07229 2.07505 2.07084 2.19092 1.93169 1.87010 1.93936 1.81595 1.95974 1.94143 2.18035 2.24820 1.85298 1.92237 2.17547 2.18359 1.86266 2.13677 2.28375 1.86638 2.28265 2.13416 1.92038 2.18439 2.17674 1.91347 1.92655 1.89404 1.90507 1.91234 1.91232 1.93158 1.90713 1.89099 1.89865 1.92359 1.91180 3.11426 3.09711 -0.38792 2.82409 1.61554 -1.45563 -2.56626 0.64576 -3.08055 0.00016 0.00392 3.08464 3.07910 -0.00255 -0.00239 -3.08404 -0.00398 3.13706 -3.08435 0.05669 -0.97826 1.12094 -3.06637 2.09345 -2.09053 0.00534 0.00238 -3.14051 -3.13860 0.00170 -0.00002 3.08195 -3.14046 -0.05849 -1.22624 0.86412 2.94608 1.98388 -2.20895 -0.12698 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00008 -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 0.00002 -0.00003 0.00004 -0.00004 0.00005 -0.00005 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00010 -0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00004 0.00016 0.00012 0.00015 0.00023 0.00019 0.00022 -0.00001 -0.00003 0.00008 -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 0.00002 -0.00003 0.00004 -0.00004 0.00005 -0.00005 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00010 -0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00004 0.00016 0.00012 0.00015 0.00023 0.00019 0.00022 2.28891 3.03436 4.32537 2.97708 2.54729 2.54677 2.60225 2.74837 2.56611 2.05154 2.60184 2.05160 2.75356 2.07496 2.07261 2.07103 2.07229 2.07506 2.07084 2.19092 1.93172 1.87006 1.93941 1.81591 1.95979 1.94137 2.18035 2.24821 1.85298 1.92237 2.17546 2.18360 1.86266 2.13678 2.28375 1.86638 2.28265 2.13416 1.92038 2.18438 2.17674 1.91347 1.92656 1.89404 1.90507 1.91234 1.91231 1.93158 1.90712 1.89100 1.89862 1.92360 1.91183 3.11428 3.09714 -0.38792 2.82413 1.61550 -1.45564 -2.56636 0.64568 -3.08053 0.00017 0.00393 3.08462 3.07906 -0.00252 -0.00240 -3.08399 -0.00397 3.13708 -3.08432 0.05673 -0.97822 1.12099 -3.06633 2.09347 -2.09051 0.00536 0.00237 -3.14052 -3.13862 0.00167 -0.00001 3.08190 -3.14044 -0.05853 -1.22609 0.86424 2.94623 1.98411 -2.20875 -0.12676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000286 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026998e-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 1 1 1 1 3 3 4 4 5 5 6 6 7 11 11 11 15 15 15 19 2 3 10 19 4 7 5 11 6 8 7 9 15 12 13 14 16 17 18 20 1.2112 1.6057 2.2888 1.5754 1.348 1.3477 1.3771 1.4544 1.3579 1.0856 1.3768 1.0857 1.4571 1.098 1.0968 1.0959 1.0966 1.0981 1.0958 1.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 10 1 1 4 3 3 5 4 4 6 5 5 7 3 3 6 4 4 4 12 12 13 7 7 7 16 16 17 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 3 10 19 10 19 19 4 7 7 5 11 11 6 8 8 7 9 9 6 15 15 12 13 14 13 14 14 16 17 18 17 18 18 110.6779 107.1486 111.1173 104.0465 112.2851 111.2355 124.925 128.8126 106.1679 110.1437 124.6454 125.1106 106.7227 122.4281 130.8492 106.9354 130.7862 122.2784 110.0298 125.1562 124.7178 109.6335 110.3834 108.5205 109.1526 109.5687 109.5677 110.6715 109.2704 108.3459 108.7845 110.2139 109.5383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 1 19 20 15 -1 178.434 -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 2 2 10 10 19 19 1 1 7 7 1 1 4 4 3 3 11 11 3 3 3 5 5 5 4 4 8 8 5 5 9 9 3 3 3 6 6 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 15 15 15 15 15 4 7 4 7 4 7 5 11 5 11 6 15 6 15 6 8 6 8 12 13 14 12 13 14 7 9 7 9 3 15 3 15 16 17 18 16 17 -22.2264 161.8087 92.5638 -83.4012 -147.0359 36.9992 -176.5027 0.0093 0.2247 176.7366 176.4193 -0.1462 -0.1369 -176.7024 -0.228 179.7404 -176.7201 3.2483 -56.0503 64.2253 -175.6899 119.9458 -119.7786 0.3062 0.1364 -179.9378 -179.8284 0.0975 -0.0013 176.5826 -179.9349 -3.351 -70.2586 49.5104 168.798 113.6678 -126.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 223 A 211 A 211 380 223 48 48 729.4144363524 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0156266077 0.000000 1.211240 0.000000 1.605729 2.327880 0.000000 2.621777 2.838269 1.347968 0.000000 3.783930 4.176035 2.234227 1.377053 0.000000 3.801837 4.527434 2.232270 2.194617 1.357925 0.000000 2.665962 3.596060 1.347691 2.155224 2.197467 1.376835 0.000000 4.745151 4.978572 3.260893 2.162910 1.085626 2.225086 3.266302 0.000000 4.774874 5.571883 3.258508 3.263626 2.224566 1.085662 2.161217 2.777197 0.000000 2.288849 2.888043 3.098587 3.869567 4.845175 4.816074 3.812195 5.711765 5.662277 0.000000 3.096387 2.734202 2.482185 1.454375 2.513021 3.602565 3.564015 2.809664 4.639350 4.170731 0.000000 2.999804 2.597436 2.779302 2.096187 3.215831 4.168925 3.946256 3.569789 5.209946 3.504978 1.098021 0.000000 3.118083 2.433330 2.840649 2.104589 3.222555 4.210444 4.012826 3.546667 5.253278 4.589566 1.096777 1.788515 0.000000 4.166701 3.821000 3.347650 2.080598 2.595991 3.896822 4.212150 2.438724 4.818892 5.089462 1.095942 1.792441 1.791413 0.000000 3.193706 4.323547 2.490170 3.569188 3.605550 2.510794 1.457119 4.641010 2.801179 4.059172 4.918969 5.173665 5.281418 5.641578 0.000000 3.310695 4.357380 2.892876 4.042197 4.204127 3.189693 2.110424 5.239333 3.480058 4.569112 5.318276 5.655783 5.466722 6.105576 1.096610 0.000000 3.022757 4.230730 2.746281 3.933711 4.186185 3.245290 2.094052 5.233086 3.618043 3.321012 5.144490 5.167053 5.554654 5.949183 1.098071 1.784324 0.000000 4.246380 5.361603 3.345268 4.205288 3.890371 2.591474 2.080683 4.810210 2.433167 4.907562 5.627588 5.931072 6.086063 6.211389 1.095841 1.798295 1.792064 0.000000 1.575411 2.307377 2.641755 3.860021 4.816825 4.488212 3.173642 5.846813 5.285411 3.214478 4.510055 4.545836 4.340578 5.562032 3.068781 2.705252 2.908489 4.151385 0.000000 2.733906 3.367441 3.636718 4.872182 5.704977 5.209467 3.896838 6.745545 5.868954 4.177928 5.588776 5.688142 5.340546 6.620288 3.438091 2.755853 3.326817 4.422261 1.159387 0.000000 C6H9BIN3 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 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.213,.3457,1.0732;.2831,-.2977,2.097;-1.1868,.0815,.3322;-1.9611,-1.0073,.511;-3.05,-.9582,-.3306;-2.9431,.1941,-1.041;-1.7913,.8197,-.6195;-3.8031,-1.7398,-.3544;-3.5859,.6174,-1.8067;1.7739,-.5064,-.3677;-1.644,-2.1097,1.405;-.6602,-2.5232,1.1463;-1.6268,-1.7646,2.4459;-2.4102,-2.8845,1.2878;-1.2661,2.0575,-1.1811;-1.3077,2.8663,-.4417;-.2205,1.9049,-1.4798;-1.8644,2.3181,-2.0613;.4645,1.8767,1.3467;.5903,3.0109,1.5512; 0.9141138 0.5084602 0.4191277 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -720.549161199355 -720.549161199 1 5.317474462176e+02 -3.069464859062e+03 1.087769441900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572758974 LenY= 1572708804 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. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 5947 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=517625178. 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= 22366 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.24D-14 1.59D-09 XBig12= 6.00D+01 4.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.24D-14 1.59D-09 XBig12= 1.01D+01 6.06D-01. 60 vectors produced by pass 2 Test12= 1.24D-14 1.59D-09 XBig12= 5.13D-01 8.80D-02. 60 vectors produced by pass 3 Test12= 1.24D-14 1.59D-09 XBig12= 8.06D-03 1.25D-02. 60 vectors produced by pass 4 Test12= 1.24D-14 1.59D-09 XBig12= 5.06D-05 9.05D-04. 60 vectors produced by pass 5 Test12= 1.24D-14 1.59D-09 XBig12= 2.98D-07 6.85D-05. 51 vectors produced by pass 6 Test12= 1.24D-14 1.59D-09 XBig12= 1.58D-09 4.58D-06. 13 vectors produced by pass 7 Test12= 1.24D-14 1.59D-09 XBig12= 7.34D-12 2.92D-07. 3 vectors produced by pass 8 Test12= 1.24D-14 1.59D-09 XBig12= 3.00D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 427 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.156 2.112 121.759 1.569 -3.593 98.230 134.623 0.490 143.872 -0.991 -2.323 116.599 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT944.300S 2025-07-14T16:47:16.000 -14.55653 -14.55519 -14.41098 -10.39834 -10.37917 -10.37829 -10.37361 -10.36373 -10.28976 -6.91478 -6.86676 -4.93372 -4.92382 -4.92365 -1.96786 -1.96487 -1.96469 -1.95625 -1.95625 -1.18835 -1.06971 -0.95812 -0.91968 -0.88107 -0.82055 -0.76024 -0.75514 -0.71684 -0.67279 -0.63296 -0.61898 -0.59423 -0.57523 -0.57162 -0.56809 -0.52414 -0.51718 -0.50972 -0.50430 -0.45496 -0.42303 -0.41424 -0.40983 -0.38152 -0.37702 -0.33809 -0.30471 -0.30277 0.02326 0.06378 0.10312 0.10636 0.12991 0.13068 0.14093 0.16926 0.17391 0.18324 0.18747 0.19273 0.19970 0.21681 0.22583 0.25484 0.26708 0.27521 0.28913 0.30105 0.30643 0.32352 0.38729 0.39492 0.40682 0.41499 0.42037 0.45125 0.45539 0.47105 0.47802 0.50034 0.51023 0.51741 0.52250 0.52913 0.53761 0.55180 0.57921 0.58781 0.59569 0.60437 0.63386 0.65686 0.66313 0.66610 0.68019 0.69876 0.70689 0.71599 0.72353 0.73274 0.73777 0.74537 0.74759 0.76445 0.77138 0.77298 0.78894 0.79636 0.82159 0.83681 0.85721 0.87911 0.89857 0.90704 0.93759 0.95200 0.96784 1.00739 1.01264 1.04908 1.08162 1.08828 1.12458 1.15263 1.18150 1.21426 1.22249 1.23755 1.24538 1.25583 1.27169 1.29240 1.31602 1.38411 1.41222 1.47917 1.49871 1.55141 1.56430 1.59234 1.61511 1.62168 1.63382 1.66948 1.68432 1.70125 1.72807 1.76163 1.77906 1.79026 1.80349 1.83561 1.84150 1.84508 1.85029 1.87699 1.87890 1.90896 1.92086 1.93648 1.97129 1.98655 2.00297 2.04084 2.07568 2.08209 2.11643 2.11807 2.15313 2.15892 2.18984 2.20524 2.30136 2.35363 2.36282 2.36582 2.38406 2.38967 2.40657 2.41996 2.47099 2.47849 2.52340 2.56339 2.62598 2.65608 2.70461 2.74560 2.77337 2.80402 2.81081 2.84499 2.85047 2.88378 2.91677 2.96037 2.98697 3.00428 3.01889 3.06214 3.07629 3.10870 3.19274 3.40970 3.43027 3.53031 3.56075 18.89293 18.92639 19.15869 56.69420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H C N C C N H H I C H H H C H H H C N -0.219984 -0.039795 0.266770 -0.272130 0.053981 0.056584 -0.262209 0.068931 0.070201 -0.206016 0.081128 0.102318 0.092298 0.059202 0.082628 0.101447 0.100316 0.057168 -0.101838 -0.090998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 10 11 15 19 20 B C N C C N I C C C N -0.259779 0.266770 -0.272130 0.122912 0.126785 -0.262209 -0.206016 0.334945 0.341558 -0.101838 -0.090998 0.00000 -3.35952949e+00 -1.58103687e+00 -1.02738699e+00 1.28155521e+02 2.11206548e+00 1.21758825e+02 1.56942073e+00 -3.59337986e+00 9.82300076e+01 -8.5079 -4.4473 -0.0005 0.0001 0.0003 4.9083 39.5608 66.6362 104.1815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.187843e+19 18.273794 42.076966 0.305536e-67 -67.514938 -155.458889 1 0.523040e+01 0.718535 1.654487 2 0.309668e+01 0.490897 1.130332 3 0.196850e+01 0.294135 0.677271 4 0.170132e+01 0.230787 0.531406 5 0.146755e+01 0.166594 0.383596 6 0.132736e+01 0.122990 0.283195 7 0.118094e+01 0.072228 0.166312 8 0.768561e+00 -0.114322 -0.263235 9 0.677796e+00 -0.168901 -0.388909 10 0.643409e+00 -0.191513 -0.440975 11 0.563907e+00 -0.248792 -0.572865 12 0.490607e+00 -0.309266 -0.712112 13 0.405936e+00 -0.391543 -0.901560 14 0.339683e+00 -0.468926 -1.079741 15 0.270155e+00 -0.568387 -1.308758 0.576421e+04 3.760740 8.659424 1 0.575424e+01 0.759988 1.749937 2 0.363679e+01 0.560718 1.291102 3 0.253101e+01 0.403293 0.928617 4 0.227327e+01 0.356652 0.821221 5 0.205039e+01 0.311837 0.718030 6 0.191841e+01 0.282942 0.651498 7 0.178243e+01 0.251012 0.577977 8 0.141689e+01 0.151336 0.348464 9 0.134226e+01 0.127838 0.294357 10 0.131485e+01 0.118875 0.273720 11 0.125365e+01 0.098177 0.226061 12 0.120050e+01 0.079361 0.182735 13 0.114404e+01 0.058440 0.134563 14 0.110447e+01 0.043154 0.099366 15 0.106832e+01 0.028700 0.066084 0.100000e+01 0.000000 0.000000 0.165725e+09 8.219388 18.925840 0.196637e+07 6.293666 14.491702 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5391 -4.0186 -2.6114 9.7920 -75.8766 -90.5895 -85.8302 0.9704 1.4501 -14.3536 8.2222 -6.4907 -1.7315 0.9704 1.4501 -14.3536 26.5101 -84.3485 -32.9163 -7.8063 -24.1065 -24.7478 11.5129 -20.2988 -33.0710 8.4170 -1599.8126 -1186.8627 -556.5719 5.0307 17.0569 -56.4987 -121.9071 -32.4256 -45.7923 -419.8898 -350.1578 -294.3381 -22.9851 -30.5512 -28.7524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -720.5491612 5.898E-9 2.128E-6 0.154958 0.1666305 -720.3825307 -720.3815865 -720.4339316 6.2235332,5.290379,-11.5139122,-0.1429521,1.0860397,-6.7732013 C01 [X(C6H9B1I1N3)] -3.3469704 -1.1378349 -1.5312612 0.6266 0.0156487 -0.1688997 0.0382887 0.347032 0.0574061 -0.1706719 0.1106069 0.7706287 -0.1515088 -0.0344402 0.0370562 -0.0233958 -0.2341057 0.0761167 0.0227184 0.0653953 -0.222863 0.3896005 0.0227495 -0.0241156 0.0257813 0.424595 -0.0230144 0.046688 -0.0424886 -0.0568078 -0.219154 0.0606098 -0.0610821 -0.1095477 -0.6362189 0.042809 -0.0209803 0.0745221 -0.1431598 -0.0467047 -0.2331484 0.110653 0.0462535 0.03773 -0.0439608 -0.0039038 -0.1395056 -0.0300846 -0.0378709 0.2006585 0.0971912 -0.0504758 0.037289 0.0400236 0.012609 0.1134938 -0.0383571 -0.2359557 -0.0529659 -0.054009 0.1185272 -0.6101519 0.0038978 -0.015425 -0.0128759 -0.1230991 0.1086858 -0.0038366 -0.0340963 -0.0224169 0.0678374 -0.0114696 -0.0364572 0.0020859 0.1547752 0.1073257 -0.0003493 -0.032335 0.0198315 0.0694687 0.0166971 -0.0349702 0.0009743 0.1507948 -0.6123096 0.0160179 0.1253056 -0.0191607 -0.28217 -0.010518 0.2314805 -0.0518417 -0.4600393 0.0976618 -0.0819059 0.0364672 -0.0118643 0.5382587 -0.0673484 0.0224939 -0.04334 0.1361159 0.0485985 0.0747132 0.0279323 0.0061316 0.0367348 0.0383179 0.0372685 0.0086938 0.0569783 0.1073995 0.0476833 -0.0062393 0.0206792 0.0095836 -0.0202984 -0.0016716 0.0410469 -0.0181577 -0.0090132 -0.0895302 -0.0613845 -0.0024666 0.0132958 0.0016259 -0.0669137 -0.0521129 0.0691367 0.0643554 0.0832294 0.0308096 0.0222757 0.5002485 0.030852 0.0224966 -0.0207665 0.0960949 0.1294678 -0.043033 0.024803 -0.0259376 0.0074306 0.0161685 0.026142 -0.0348466 0.0272071 0.0591704 -0.067026 0.0239461 -0.0038121 0.0420672 -0.0314226 0.0297041 -0.0052148 0.0781768 -0.0004129 0.0701537 -0.0808716 -0.0079568 0.0187569 0.0004651 -0.0794829 0.0630944 0.0446179 -0.1238369 0.0143345 0.055606 -0.0552031 -0.0211415 -0.0035916 -0.0026799 -0.0225386 -0.0832646 -0.3020985 0.0004367 -0.0467369 0.0344686 -0.3665404 -0.1127562 -0.0184447 -0.0543821 -0.4086934 128.0141293|2.1740633|119.265838|0.5024774|8.4355227|100.8643865 -0.000008895 0.000000625 0.000006592 0.000002010 0.000000624 -0.000002640 0.000003685 0.000000106 -0.000000386 -0.000000974 -0.000001442 -0.000000951 0.000000481 -0.000001169 0.000001135 0.000000277 -0.000001289 0.000000054 -0.000001021 -0.000001440 0.000001566 -0.000000151 -0.000001396 0.000001677 -0.000000773 -0.000001575 -0.000000148 0.000001543 0.000002054 -0.000002911 0.000002858 0.000001830 -0.000000555 0.000001417 0.000000372 0.000000841 0.000001505 -0.000000065 0.000000975 0.000001361 -0.000000510 0.000001388 -0.000003973 0.000002507 -0.000003406 0.000001340 -0.000000304 0.000000123 -0.000000124 -0.000001033 0.000001021 -0.000001656 -0.000001269 0.000000461 0.000000740 0.000002316 -0.000003758 0.000000352 0.000001059 -0.000001076 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0994,.0226,1.3456;.2838,-1.0356,1.9053;-1.3402,.0448,.6346;-2.0418,-1.0497,.2782;-3.1957,-.6808,-.3766;-3.2044,.6765,-.4183;-2.0556,1.1044,.2083;-3.9078,-1.4075,-.7553;-3.9271,1.3684,-.8398;1.5807,.1322,-.3958;-1.5987,-2.4194,.4849;-.6192,-2.5659,.0107;-1.5155,-2.6363,1.5568;-2.3317,-3.0949,.0295;-1.6403,2.4966,.3195;-1.6632,2.8251,1.3655;-.6156,2.6007,-.0614;-2.3197,3.1085,-.2845;.2944,1.2309,2.3376;.3787,2.1201,3.0768; Gaussian 16 14-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 54 C1[X(C6H9BIN3)] RwB97XD 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 0 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.0994,.0226,1.3456;.2838,-1.0356,1.9053;-1.3402,.0448,.6346;-2.0418,-1.0497,.2782;-3.1957,-.6808,-.3766;-3.2044,.6765,-.4183;-2.0556,1.1044,.2083;-3.9078,-1.4075,-.7553;-3.9271,1.3684,-.8398;1.5807,.1322,-.3958;-1.5987,-2.4194,.4849;-.6192,-2.5659,.0107;-1.5155,-2.6363,1.5568;-2.3317,-3.0949,.0295;-1.6403,2.4966,.3195;-1.6632,2.8251,1.3655;-.6156,2.6007,-.0614;-2.3197,3.1085,-.2845;.2944,1.2309,2.3376;.3787,2.1201,3.0768; chk=e12_I.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 11 1 12 14 12 12 14 1 1 127 12 1 1 1 12 1 1 1 12 14 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 1 0 2 0 0 2 1 1 5 0 1 1 1 0 1 1 1 0 2 2.7500000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e12_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 554 A 486 A 486 772 554 48 48 729.4144363524 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0156266077 0.000000 1.211240 0.000000 1.605729 2.327880 0.000000 2.621777 2.838269 1.347968 0.000000 3.783930 4.176035 2.234227 1.377053 0.000000 3.801837 4.527434 2.232270 2.194617 1.357925 0.000000 2.665962 3.596060 1.347691 2.155224 2.197467 1.376835 0.000000 4.745151 4.978572 3.260893 2.162910 1.085626 2.225086 3.266302 0.000000 4.774874 5.571883 3.258508 3.263626 2.224566 1.085662 2.161217 2.777197 0.000000 2.288849 2.888043 3.098587 3.869567 4.845175 4.816074 3.812195 5.711765 5.662277 0.000000 3.096387 2.734202 2.482185 1.454375 2.513021 3.602565 3.564015 2.809664 4.639350 4.170731 0.000000 2.999804 2.597436 2.779302 2.096187 3.215831 4.168925 3.946256 3.569789 5.209946 3.504978 1.098021 0.000000 3.118083 2.433330 2.840649 2.104589 3.222555 4.210444 4.012826 3.546667 5.253278 4.589566 1.096777 1.788515 0.000000 4.166701 3.821000 3.347650 2.080598 2.595991 3.896822 4.212150 2.438724 4.818892 5.089462 1.095942 1.792441 1.791413 0.000000 3.193706 4.323547 2.490170 3.569188 3.605550 2.510794 1.457119 4.641010 2.801179 4.059172 4.918969 5.173665 5.281418 5.641578 0.000000 3.310695 4.357380 2.892876 4.042197 4.204127 3.189693 2.110424 5.239333 3.480058 4.569112 5.318276 5.655783 5.466722 6.105576 1.096610 0.000000 3.022757 4.230730 2.746281 3.933711 4.186185 3.245290 2.094052 5.233086 3.618043 3.321012 5.144490 5.167053 5.554654 5.949183 1.098071 1.784324 0.000000 4.246380 5.361603 3.345268 4.205288 3.890371 2.591474 2.080683 4.810210 2.433167 4.907562 5.627588 5.931072 6.086063 6.211389 1.095841 1.798295 1.792064 0.000000 1.575411 2.307377 2.641755 3.860021 4.816825 4.488212 3.173642 5.846813 5.285411 3.214478 4.510055 4.545836 4.340578 5.562032 3.068781 2.705252 2.908489 4.151385 0.000000 2.733906 3.367441 3.636718 4.872182 5.704977 5.209467 3.896838 6.745545 5.868954 4.177928 5.588776 5.688142 5.340546 6.620288 3.438091 2.755853 3.326817 4.422261 1.159387 0.000000 C6H9BIN3 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 0 251.79976999999994 AuxInfo=1/0/N:11,15,5,6,19,3,1,10,20,4,7/E:(1,2)(3,4)(10,11)/CRV:3.3,4.3,5.2,6.3,7.4,9.1/rA:20nB4HC3NC3C3NHHICHHHCHHHC2N1/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s4;s11;s11;s11;s7;s15;s15;s15;s1;s19;/rC:.213,.3457,1.0732;.2831,-.2977,2.097;-1.1868,.0815,.3322;-1.9611,-1.0073,.511;-3.05,-.9582,-.3306;-2.9431,.1941,-1.041;-1.7913,.8197,-.6195;-3.8031,-1.7398,-.3544;-3.5859,.6174,-1.8067;1.7739,-.5064,-.3677;-1.644,-2.1097,1.405;-.6602,-2.5232,1.1463;-1.6268,-1.7646,2.4459;-2.4102,-2.8845,1.2878;-1.2661,2.0575,-1.1811;-1.3077,2.8663,-.4417;-.2205,1.9049,-1.4798;-1.8644,2.3181,-2.0613;.4645,1.8767,1.3467;.5903,3.0109,1.5512; 0.9141138 0.5084602 0.4191277 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 551 551 551 551 551 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -720.790269796931 -720.901854612314 -0.111584815383 -721.017568094242 -0.115713481928 -721.017757470916 -0.000189376674 -721.017795270622 -0.000037799706 -721.017800758213 -0.000005487591 -721.017801173971 -0.000000415758 -721.017801314954 -0.000000140984 -721.017801323071 -0.000000008117 -721.017801324041 -0.000000000970 -721.017801324154 -0.000000000112 -721.017801324178 -0.000000000024 -721.017801324 12 5.344243063381e+02 -3.072947839583e+03 1.088106922176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572238284 LenY= 1571930814 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. PT1534.400S 2025-07-14T16:49:36.000 -14.54629 -14.54492 -14.40355 -10.38762 -10.36614 -10.36518 -10.35930 -10.34939 -10.27942 -6.91904 -6.86036 -4.93605 -4.92858 -4.92842 -1.97071 -1.96841 -1.96826 -1.96183 -1.96183 -1.19404 -1.07742 -0.97188 -0.92485 -0.88550 -0.82652 -0.76565 -0.75666 -0.72072 -0.67533 -0.63779 -0.61906 -0.59487 -0.57282 -0.57056 -0.56873 -0.52502 -0.51780 -0.51158 -0.50615 -0.46007 -0.42742 -0.42080 -0.40941 -0.38579 -0.37894 -0.34042 -0.31065 -0.30882 0.01802 0.05536 0.08807 0.09331 0.10243 0.10684 0.11767 0.13783 0.14354 0.14738 0.15056 0.16119 0.16678 0.17730 0.18015 0.18774 0.19410 0.19928 0.20698 0.22515 0.23358 0.24253 0.24747 0.25713 0.26592 0.27086 0.27988 0.29789 0.30359 0.30813 0.32080 0.32277 0.32568 0.33324 0.34059 0.35894 0.36370 0.37297 0.37920 0.39052 0.39178 0.40220 0.41239 0.42183 0.43371 0.43833 0.44056 0.45001 0.45937 0.46794 0.48016 0.49212 0.49470 0.50262 0.50696 0.50954 0.52206 0.52497 0.53112 0.53897 0.55813 0.57041 0.57376 0.58318 0.59345 0.59708 0.60449 0.61185 0.61804 0.63041 0.65523 0.66148 0.66317 0.68633 0.69504 0.69597 0.71416 0.71656 0.72160 0.73888 0.75559 0.75883 0.76887 0.78465 0.79114 0.81758 0.84560 0.84867 0.87886 0.89187 0.89591 0.89887 0.90066 0.91143 0.93010 0.93316 0.94243 0.95703 0.97770 0.98502 0.99125 1.00006 1.00744 1.01612 1.02494 1.03324 1.04034 1.04814 1.05631 1.06671 1.06832 1.07993 1.08531 1.10099 1.10875 1.11897 1.12975 1.14160 1.15230 1.16013 1.16887 1.18381 1.20089 1.20785 1.23353 1.25091 1.26413 1.27444 1.28319 1.30428 1.32012 1.32263 1.34195 1.34948 1.35206 1.36133 1.37688 1.38926 1.39443 1.40340 1.40945 1.41799 1.42566 1.44130 1.45844 1.46566 1.49256 1.50009 1.50217 1.51261 1.51701 1.52206 1.53755 1.54009 1.54634 1.55485 1.55732 1.58171 1.59726 1.60728 1.60824 1.63245 1.64193 1.66185 1.66972 1.67560 1.68501 1.69727 1.71008 1.74181 1.74984 1.76627 1.79184 1.79338 1.80602 1.82842 1.84242 1.85672 1.88325 1.89413 1.90391 1.91555 1.93170 1.95735 1.98679 1.99457 2.01566 2.03515 2.06237 2.09366 2.09897 2.11939 2.14708 2.15383 2.15957 2.19790 2.21049 2.24343 2.25631 2.29114 2.30870 2.33487 2.36400 2.37730 2.39480 2.40563 2.45865 2.46732 2.49405 2.49956 2.52820 2.54652 2.55629 2.57354 2.59532 2.60680 2.62337 2.64276 2.65087 2.65717 2.67220 2.69298 2.71207 2.74692 2.77558 2.78599 2.79598 2.80144 2.82322 2.84315 2.85071 2.86067 2.87377 2.89123 2.90854 2.90962 2.93389 2.93873 2.95850 2.97246 2.98132 2.99697 3.01885 3.02740 3.02990 3.04560 3.05742 3.07312 3.09107 3.10263 3.10617 3.12456 3.13265 3.15080 3.16486 3.16913 3.18015 3.18134 3.18940 3.19828 3.20094 3.21998 3.22541 3.23448 3.24291 3.26228 3.26582 3.26657 3.28294 3.29803 3.30414 3.32770 3.34691 3.35808 3.38832 3.39102 3.40912 3.41591 3.42689 3.44278 3.45742 3.46330 3.47949 3.50556 3.51270 3.53833 3.54299 3.54711 3.56091 3.56652 3.58429 3.58758 3.61318 3.64148 3.65171 3.65398 3.66388 3.68213 3.68830 3.70525 3.72779 3.74307 3.75976 3.76829 3.77713 3.78847 3.81977 3.84537 3.85564 3.86816 3.88480 3.90299 3.92556 3.94552 3.95596 3.95958 3.96401 3.98255 3.99464 4.00376 4.02472 4.05339 4.06446 4.08013 4.08553 4.08931 4.09510 4.11917 4.12619 4.14553 4.15272 4.16213 4.18669 4.19607 4.22737 4.22923 4.26911 4.28327 4.29080 4.29658 4.32731 4.36061 4.37525 4.38172 4.40941 4.44565 4.45419 4.46858 4.50614 4.52908 4.53242 4.54731 4.57699 4.59735 4.62491 4.62529 4.66155 4.68634 4.70870 4.71587 4.71993 4.78006 4.78116 4.79369 4.84264 4.86780 4.87275 4.88572 4.91800 4.92377 4.94210 4.96352 4.96914 5.00903 5.02427 5.02975 5.03394 5.08307 5.10816 5.14808 5.15891 5.17259 5.18223 5.21627 5.23233 5.25651 5.26467 5.28297 5.29798 5.35606 5.36053 5.38827 5.39466 5.40010 5.41607 5.42881 5.44096 5.46369 5.49270 5.50991 5.52785 5.53110 5.58141 5.58974 5.60562 5.65029 5.67003 5.67795 5.68179 5.70037 5.78150 5.80290 5.86186 5.88651 5.89048 6.01306 6.01377 6.06226 6.07888 6.20133 6.21899 6.25610 6.67238 15.56067 22.96664 23.26170 23.47313 23.65154 23.72289 23.80299 32.26695 33.13634 33.26188 34.86328 34.86534 35.07389 43.06981 119.79729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H C N C C N H H I C H H H C H H H C N -0.119483 0.016411 0.133655 -0.042614 -0.071103 -0.072647 -0.050582 0.156184 0.155959 -0.198132 -0.146398 0.129452 0.121810 0.095660 -0.146590 0.132222 0.136282 0.091019 -0.227460 -0.093645 -0.00000 -8.4658 -4.1194 -2.5481 9.7536 -76.4687 -92.0681 -86.5995 0.9672 1.6402 -14.8242 8.5767 -7.0226 -1.5541 0.9672 1.6402 -14.8242 24.9831 -88.1924 -33.3466 -9.1214 -24.7796 -25.0260 10.8346 -21.1325 -34.5389 8.1923 -1616.3702 -1221.7562 -570.3538 6.3472 19.4212 -57.2725 -129.3073 -31.3359 -50.7879 -426.7946 -354.5523 -303.7743 -24.5488 -30.8959 -30.2832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-07-14T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-721.0178013 RMSD=7.148e-09 Dipole=-3.3142918,-1.1820447,-1.530892 Quadrupole=6.5102442,5.31739,-11.8276342,-0.2129165,1.2147504,-7.1629301 PG=C01 [X(C6H9B1I1N3)] 0 0.0993652968 0.0226439022 1.3456047894 0 0.2837536967 -1.0355920819 1.9052829154 0 -1.3402051494 0.0447674077 0.634611433 0 -2.0417600714 -1.0496616222 0.278150056 0 -3.1956929863 -0.680801639 -0.3765681877 0 -3.2044324664 0.6764534947 -0.4183162451 0 -2.0555801977 1.1043872365 0.2083296438 0 -3.9078231033 -1.4074624582 -0.7552757989 0 -3.9270834117 1.3683805326 -0.8398309788 0 1.5807408007 0.1322357848 -0.3957586015 0 -1.598673149 -2.4193808503 0.4849101133 0 -0.6192375092 -2.565870487 0.0106783364 0 -1.5155220218 -2.6362986048 1.5568020284 0 -2.3317278309 -3.0948949644 0.0294975017 0 -1.6402644796 2.4966311514 0.319529278 0 -1.6632050858 2.8250806239 1.3655444067 0 -0.6156397118 2.6006795053 -0.0613627227 0 -2.3196917541 3.1085423174 -0.284467263 0 0.294384333 1.2309042763 2.3375698995 0 0.3786801812 2.1200695251 3.0767980962