Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 21 22 114 (5D, 7F) def2SVP 30 30 C1[X(C3H6BN2)] C1[X(C3H6BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 74.8565 0 2 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.2277,-1.2385,0;1.1741,-1.2385,0;.441,.9238,-.0001;-.6674,.0821,0;-.9293,-2.0717,.0001;1.8184,-2.1112,0;2.6226,.4888,0;.3321,2.0076,-.0002;-2.1769,.5487,-.0003;-2.3892,1.1946,.9641;1.5981,.1323,0;-2.8813,-.398,-.0026; /usr/local/CompChem/Gaussian/g16/g16 Output=NC_rad.log chk=NC_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 12 12 12 14 1 1 1 1 11 1 14 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 1.0078250 0 0 0 2 1 1 1 1 3 1 2 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 3 4 7 9 9 2 4 5 6 11 4 8 11 9 11 10 12 1.4018 1.3918 1.0893 1.0848 1.4349 1.3918 1.0892 1.4018 1.58 1.0848 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 6 4 4 8 1 1 3 4 4 10 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 4 5 5 6 11 11 8 11 11 3 9 9 10 12 12 3 7 7 108.4177 130.0976 121.4847 126.4408 107.1873 126.372 121.4742 108.4137 130.1121 108.7956 125.5966 125.6078 109.4712 109.4712 109.4712 107.1858 126.3724 126.4419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 5 5 1 1 6 6 8 8 11 11 4 4 8 8 1 1 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 2 2 2 2 4 4 4 4 11 11 11 11 4 4 4 4 11 11 11 11 9 9 9 9 6 11 6 11 3 9 3 9 3 7 3 7 1 9 1 9 2 7 2 7 10 12 10 12 179.9987 0.0004 0.0051 -179.9933 0.0039 179.9846 179.9982 -0.0211 -0.0044 -179.9984 179.9972 0.0033 179.9924 0.0117 -0.0067 -179.9874 0.0069 -179.9992 -179.9922 0.0017 119.8956 -0.1044 -60.1269 179.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 120 A 114 A 192 120 210.2161960327 12 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 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01254 0.01391 0.01495 0.01692 0.01749 0.01965 0.02316 0.03202 0.04774 0.11821 0.12167 0.16001 0.16002 0.16016 0.16154 0.22246 0.23055 0.23489 0.25349 0.26152 0.26398 0.34882 0.34906 0.35435 0.36967 0.38218 0.39515 0.42990 0.44333 0.52884 -6.06592487e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.56171 2.66324 2.05031 2.05241 2.59152 2.60038 2.04632 2.60186 2.70797 1.90455 2.28240 2.28094 1.90370 2.27230 2.10719 2.26681 1.88117 2.13520 2.18961 1.89486 2.19870 1.84979 2.19738 2.23602 2.05617 2.04976 2.17726 1.89526 2.20392 2.18399 3.14156 0.00018 0.00070 -3.14068 0.00063 -3.14041 3.14157 0.00054 -0.00093 -3.13691 3.14086 0.00488 -3.13760 0.00342 -0.00119 3.13982 0.00134 3.13740 3.13771 -0.00941 3.14114 -0.00080 0.00023 3.14148 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 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 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00013 -0.00000 0.00000 0.00003 -0.00008 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00005 -0.00002 0.00014 -0.00012 0.00005 0.00001 -0.00006 0.00009 0.00002 -0.00011 0.00000 -0.00014 0.00014 -0.00007 0.00017 -0.00010 -0.00001 0.00005 -0.00004 0.00004 -0.00000 0.00004 -0.00000 0.00022 -0.00004 0.00022 -0.00004 -0.00022 0.00014 -0.00026 0.00010 -0.00030 -0.00003 -0.00036 -0.00009 0.00036 0.00001 0.00030 -0.00005 0.00024 0.00017 -0.00007 -0.00015 0.00003 -0.00016 0.00001 0.00000 0.00001 0.00010 -0.00001 -0.00004 0.00014 0.00002 -0.00002 0.00005 0.00005 -0.00020 0.00015 -0.00005 -0.00003 0.00008 -0.00012 -0.00002 0.00013 -0.00000 0.00020 -0.00020 -0.00000 -0.00011 0.00011 0.00001 -0.00004 0.00004 0.00007 0.00005 -0.00001 -0.00003 0.00004 -0.00011 0.00012 -0.00003 -0.00013 -0.00035 -0.00015 -0.00037 0.00015 0.00030 -0.00012 0.00003 0.00016 0.00037 -0.00011 0.00010 -0.00017 0.00032 -0.00035 0.00013 0.00001 -0.00004 0.00001 0.00000 0.00005 0.00002 0.00000 -0.00000 0.00011 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00007 -0.00007 -0.00007 0.00006 0.00001 -0.00000 0.00001 -0.00000 0.00012 0.00005 0.00003 -0.00004 0.00027 -0.00014 0.00034 -0.00007 -0.00035 -0.00021 -0.00041 -0.00027 -0.00015 0.00027 -0.00048 -0.00006 0.00052 0.00038 0.00019 0.00005 0.00007 0.00049 -0.00043 -0.00001 2.56172 2.66321 2.05032 2.05242 2.59157 2.60040 2.04632 2.60186 2.70808 1.90458 2.28239 2.28094 1.90372 2.27224 2.10722 2.26681 1.88115 2.13522 2.18958 1.89487 2.19873 1.84979 2.19744 2.23595 2.05610 2.04981 2.17727 1.89525 2.20393 2.18399 -3.14151 0.00023 0.00073 -3.14071 0.00089 -3.14055 -3.14128 0.00047 -0.00128 -3.13712 3.14045 0.00461 -3.13775 0.00369 -0.00167 3.13977 0.00186 3.13778 3.13790 -0.00936 3.14121 -0.00031 -0.00020 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.000710 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.985920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 3 4 7 9 9 2 4 5 6 11 4 8 11 9 11 10 12 1.3556 1.4093 1.085 1.0861 1.3714 1.3761 1.0829 1.3768 1.433 1.0078 1.2078 1.207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 6 4 4 8 1 1 3 4 4 10 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 4 5 5 6 11 11 8 11 11 3 9 9 10 12 12 3 7 7 109.0737 130.193 120.7333 129.8789 107.7832 122.3379 125.4553 108.5677 125.9762 105.985 125.9005 128.1145 117.8097 117.4423 124.7479 108.5903 126.2755 125.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 2 2 5 5 1 1 6 6 8 8 11 11 4 4 8 8 1 1 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 2 2 2 2 4 4 4 4 11 11 11 11 4 4 4 4 11 11 11 11 9 9 9 6 11 6 11 3 9 3 9 3 7 3 7 1 9 1 9 2 7 2 7 10 12 10 -180.002 0.0106 0.0399 -179.9475 0.0358 -179.9321 -180.0014 0.0307 -0.0535 -179.7319 179.9579 0.2796 -179.7713 0.1957 -0.0684 179.8986 0.0769 179.7598 179.7778 -0.5393 179.9741 -0.0456 0.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0044952767 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.2277,-1.2385,0;1.1741,-1.2385,0;.441,.9238,-.0001;-.6674,.0821,0;-.9293,-2.0717,.0001;1.8185,-2.1112,0;2.6226,.4888,0;.3321,2.0076,-.0002;-2.1769,.5487,-.0003;-2.3892,1.1946,.9641;1.5981,.1323,0;-2.8813,-.398,-.0026; 0.000000 1.401750 0.000000 2.263287 2.283133 0.000000 1.391798 2.266005 1.391804 0.000000 1.089267 2.262368 3.294021 2.169602 0.000000 2.224463 1.084819 3.332907 3.315062 2.747995 0.000000 3.332836 2.254297 2.224558 3.315090 4.378613 2.721523 0.000000 3.293933 3.353444 1.089232 2.169468 4.269817 4.378717 2.748296 0.000000 2.644525 3.797776 2.644662 1.580000 2.902266 4.799777 4.799923 2.902303 0.000000 3.394293 4.421072 3.002166 2.265333 3.705286 5.437042 5.152266 2.999372 1.180000 0.000000 2.283076 1.434871 1.401848 2.266033 3.353382 2.254300 1.084811 2.262559 3.797880 4.237449 0.000000 2.783530 4.141539 3.575586 2.265333 2.571316 5.002246 5.574910 4.014041 1.180000 1.926932 4.510645 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:.0102,1.1366,-.001;-1.349,.7955,.0358;-.1135,-1.1229,-.0402;.757,-.0369,-.0471;.4882,2.1154,.0025;-2.1855,1.485,.0756;-2.3343,-1.232,.0286;.2552,-2.1474,-.0716;2.3338,-.1221,-.0993;2.727,-.7151,.842;-1.4274,-.637,.011;2.7869,.9674,-.0953; 8.5198721 3.4769033 2.4904241 -14.54931 -14.50722 -10.39517 -10.36936 -10.35313 -6.80070 -1.12162 -0.99467 -0.86301 -0.74430 -0.70988 -0.68059 -0.59246 -0.55630 -0.54925 -0.54191 -0.52970 -0.43879 -0.41897 -0.35420 -0.34216 -0.19298 0.03862 0.08990 0.09280 0.15131 0.17579 0.18839 0.21359 0.23831 0.24374 0.30068 0.30585 0.32804 0.36072 0.36310 0.40218 0.41074 0.42897 0.44743 0.49109 0.50588 0.52529 0.55436 0.55687 0.59207 0.60169 0.65866 0.69263 0.71926 0.73574 0.76532 0.79101 0.81284 0.81662 0.84458 0.88225 0.89103 0.94264 0.99621 1.05349 1.11348 1.12556 1.16019 1.19472 1.25543 1.26751 1.31606 1.33483 1.37340 1.42066 1.43679 1.53178 1.61918 1.63851 1.67721 1.70160 1.72447 1.76781 1.78028 1.79722 1.84358 1.86505 1.90718 1.93743 1.94315 2.01133 2.02592 2.03207 2.05635 2.08562 2.13254 2.19367 2.25566 2.29419 2.36680 2.40385 2.42623 2.51272 2.61025 2.67591 2.69404 2.71238 2.74153 2.77605 2.79227 2.81965 2.84731 2.92908 2.95025 3.08459 3.34548 3.41770 3.54797 -14.54844 -14.50902 -10.39168 -10.37021 -10.35194 -6.79424 -1.11971 -0.99414 -0.86023 -0.74028 -0.70744 -0.67783 -0.58471 -0.55496 -0.54356 -0.53884 -0.52506 -0.43294 -0.41181 -0.34680 -0.33293 0.03940 0.06724 0.09355 0.10177 0.15310 0.17674 0.18953 0.21554 0.23919 0.24873 0.30720 0.30814 0.33517 0.36262 0.36496 0.40565 0.41715 0.44641 0.46429 0.49533 0.51371 0.53748 0.55829 0.56277 0.60054 0.60512 0.66169 0.69453 0.72057 0.73732 0.76780 0.79401 0.81448 0.82675 0.84973 0.89169 0.89529 0.94514 0.99695 1.05690 1.11478 1.14287 1.16211 1.20730 1.26616 1.27199 1.32076 1.35150 1.37769 1.42621 1.44371 1.53660 1.62663 1.64508 1.67784 1.70276 1.73572 1.77132 1.78329 1.80741 1.84642 1.86825 1.91248 1.94066 1.95087 2.01424 2.03356 2.03799 2.06174 2.09368 2.13479 2.19895 2.26453 2.29588 2.36784 2.40569 2.42727 2.51470 2.61120 2.68056 2.69788 2.71947 2.74656 2.78119 2.79259 2.82187 2.85051 2.92916 2.95229 3.08563 3.34697 3.41915 3.54919 2-A. -7.2387 -0.7288 0.2550 7.2797 -42.7018 -30.0102 -40.6893 2.8591 0.4417 0.2151 -4.9013 7.7902 -2.8889 2.8591 0.4417 0.2151 -79.7196 -2.9536 1.6568 -15.3205 -2.7219 2.8447 -8.6499 -0.6379 0.4010 0.1087 -566.1464 -174.1957 -51.4086 25.0216 6.7586 11.4044 1.0076 4.3228 -0.4346 -112.4787 -106.6334 -47.2755 0.5296 0.5937 3.3691 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.1956,-1.264,-.0131;1.1573,-1.2121,-.08;.3971,.8745,.1404;-.7003,.0444,.127;-.8664,-2.1159,-.0511;1.8805,-2.0152,-.1878;2.4741,.4591,-.0079;.3681,1.9525,.2388;-2.0833,.4047,.2326;-2.353,1.5763,.3488;1.5312,.1039,.0148;-2.8949,-.488,.1984; 0.000000 1.355601 0.000000 2.224379 2.231652 0.000000 1.409326 2.252218 1.376060 0.000000 1.084977 2.216581 3.252000 2.173990 0.000000 2.214775 1.086089 3.264716 3.316889 2.752175 0.000000 3.177503 2.128838 2.123344 3.204262 4.218007 2.550819 0.000000 3.275185 3.277026 1.082867 2.189715 4.261439 4.267502 2.593508 0.000000 2.531430 3.634999 2.526116 1.432997 2.813344 4.663078 4.564039 2.899097 0.000000 3.585010 4.503469 2.845865 2.264326 4.000269 5.577563 4.967537 2.749205 1.207793 0.000000 2.203153 1.371375 1.376847 2.235138 3.268110 2.157242 1.007845 2.195453 3.633480 4.167293 0.000000 2.816540 4.125804 3.563258 2.259341 2.612874 5.028520 5.455800 4.074894 1.207020 2.139507 4.469263 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.0454,1.1263,-.0003;-1.3427,.733,.0003;-.0668,-1.0979,-.0008;.7818,-.0147,-.0005;.3842,2.1226,0;-2.251,1.3286,.0006;-2.1866,-1.2214,-.0026;.2402,-2.1364,.0025;2.2148,-.0137,.0003;2.779,-1.0816,.0005;-1.3646,-.6382,.0007;2.7703,1.0579,.0004; 8.9328797 3.7160903 2.6243560 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 0.7661 1 2 3 4 5 6 7 8 9 10 11 12 C C C N H H H H B H N H 13 13 13 14 1 1 1 1 11 1 14 1 0.02960 -0.01454 0.06184 -0.04838 -0.00122 0.00103 -0.00102 -0.00422 0.22613 -0.00530 0.00981 -0.00297 33.27532 -16.34537 69.51829 -15.63064 -5.46786 4.60841 -4.54684 -18.88235 324.35117 -23.66801 3.16850 -13.28291 11.87346 -5.83243 24.80585 -5.57740 -1.95107 1.64439 -1.62243 -6.73769 115.73656 -8.44534 1.13060 -4.73967 11.09945 -5.45223 23.18880 -5.21382 -1.82388 1.53720 -1.51666 -6.29847 108.19190 -7.89480 1.05690 -4.43070 1 2 3 4 5 6 7 8 9 10 11 12 -0.038435 0.038184 -0.148854 0.090991 -0.003535 0.000594 0.007572 -0.010698 -0.160055 -0.021424 -0.057875 -0.019781 -0.039910 0.037884 -0.158970 0.074674 0.007261 0.001668 -0.004325 0.015823 -0.047158 -0.004707 -0.064346 0.024691 0.078345 -0.076068 0.307824 -0.165665 -0.003725 -0.002261 -0.003247 -0.005125 0.207213 0.026131 0.122221 -0.004910 1 2 3 4 5 6 7 8 9 10 11 12 -0.008234 -0.000962 0.001847 -0.004380 -0.000225 0.002238 0.005803 -0.007668 -0.041217 -0.016083 0.000879 0.021523 0.026143 -0.003833 -0.014822 0.037503 -0.000618 -0.000147 -0.000677 0.000432 -0.075396 0.012343 -0.006584 -0.007604 -0.019760 0.002364 -0.003943 -0.011857 -0.001200 0.000175 0.000043 -0.004636 0.208519 -0.009206 0.009397 0.010154 0.7416 0.6691 -0.049 -0.6368 0.7251 0.2621 0.2109 -0.1632 0.9638 -0.0476 -0.0398 0.0874 -6.386 -5.344 11.73 -2.279 -1.907 4.186 -2.13 -1.782 3.913 1 C 13 0.0333 -0.0204 0.9992 0.6404 0.768 -0.0056 0.7673 -0.6401 -0.0386 -0.0762 0.0371 0.0392 -10.231 4.974 5.258 -3.651 1.775 1.876 -3.413 1.659 1.754 2 C 13 -0.1701 0.9854 0.0029 0.9849 0.1699 0.0334 -0.0324 -0.0086 0.9994 -0.1593 -0.149 0.3083 -21.377 -20.0 41.376 -7.628 -7.136 14.764 -7.13 -6.671 13.802 3 C 13 -0.1405 0.0451 0.989 0.2588 0.9659 -0.0073 0.9556 -0.255 0.1474 -0.1715 0.0736 0.0979 -6.616 2.838 3.778 -2.361 1.013 1.348 -2.207 0.947 1.26 4 N 14 0.6159 0.0928 0.7823 0.7877 -0.0543 -0.6137 -0.0144 0.9942 -0.1065 -0.0044 -0.003 0.0074 -2.323 -1.621 3.944 -0.829 -0.578 1.407 -0.775 -0.541 1.316 5 H 1 0.1472 -0.1261 0.981 0.7716 -0.6059 -0.1937 0.6188 0.7855 0.0081 -0.0023 -0.0011 0.0034 -1.23 -0.601 1.831 -0.439 -0.214 0.653 -0.41 -0.2 0.611 6 H 1 -0.3785 0.9217 -0.0853 0.0105 0.0965 0.9953 0.9256 0.3758 -0.0462 -0.0067 -0.0032 0.01 -3.581 -1.734 5.315 -1.278 -0.619 1.897 -1.195 -0.578 1.773 7 H 1 0.9555 0.2735 0.1108 -0.1568 0.1527 0.9757 -0.25 0.9497 -0.1888 -0.0128 -0.0059 0.0188 -6.852 -3.159 10.011 -2.445 -1.127 3.572 -2.286 -1.054 3.339 8 H 1 0.9816 0.0054 0.1907 0.0873 0.8761 -0.4742 -0.1697 0.4821 0.8595 -0.1749 -0.1641 0.3391 -29.951 -28.102 58.053 -10.687 -10.028 20.715 -9.991 -9.374 19.364 9 B 11 0.8708 0.4793 -0.1093 -0.3908 0.8098 0.4377 0.2983 -0.3384 0.8925 -0.0318 -0.0019 0.0337 -16.981 -1.025 18.006 -6.059 -0.366 6.425 -5.664 -0.342 6.006 10 H 1 -0.1719 0.9836 -0.0554 0.9845 0.1736 0.0269 -0.0361 0.0499 0.9981 -0.065 -0.0579 0.1229 -2.508 -2.233 4.741 -0.895 -0.797 1.692 -0.837 -0.745 1.581 11 N 14 -2.84791532e+00 -2.86721862e-01 1.00338065e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 7 1 1 1 1 5 1 7 1 0.040710289 0.023598113 -0.004295545 -0.027667418 0.034852766 -0.000674984 -0.013245418 -0.057820265 0.000737274 0.016392641 0.028740715 -0.003909175 0.001645880 0.002304289 0.000191043 0.007522959 0.004567839 0.000369237 -0.052345979 -0.017675853 0.000061466 0.007002080 -0.002306544 -0.000038488 0.033145120 -0.018012492 0.012132978 -0.001150492 0.025121001 0.006203590 -0.001762726 -0.007509378 0.001189248 -0.010246936 -0.015860191 -0.011966646 0.057820265 0.020301092 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7638 0.7686 0.7699 0.7714 0.7702 0.7706 0.7704 0.7703 0.7703 0.7703 open 1 1 1 -251.974133603517 -251.974134268133 -0.000000664616 -251.974134316291 -0.000000048157 -251.974134320509 -0.000000004218 -251.974134322095 -0.000000001586 -251.974134322453 -0.000000000358 -251.974134322628 -0.000000000175 -251.974134322700 -0.000000000072 -251.974134322723 -0.000000000024 -251.974134322728 -0.000000000005 -251.974134322729 -0.000000000001 -251.974134323 11 0.7703 2.492607830008e+02 -1.014637454126e+03 2.979214482903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1486882922 LenY= 1486868081 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. 0.7703 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 C C C N H H H H B H N H 13 13 13 14 1 1 1 1 11 1 14 1 0.02829 -0.02445 0.10455 -0.06879 -0.00225 0.00108 -0.00222 -0.00913 0.05508 -0.00614 0.02192 -0.00641 31.79989 -27.48924 117.53018 -22.22544 -10.05189 4.81195 -9.93366 -40.79221 79.00170 -27.46656 7.08195 -28.65379 11.34699 -9.80884 41.93769 -7.93059 -3.58677 1.71702 -3.54458 -14.55567 28.18977 -9.80075 2.52702 -10.22438 10.60730 -9.16942 39.20385 -7.41361 -3.35295 1.60509 -3.31351 -13.60682 26.35213 -9.16186 2.36228 -9.55788 1 2 3 4 5 6 7 8 9 10 11 12 -0.081814 0.049867 -0.336999 0.037891 -0.007854 -0.000991 0.014233 -0.036447 -0.118380 -0.006344 -0.144131 -0.009696 -0.069903 0.056548 -0.336328 0.033117 0.011242 0.005001 -0.008471 0.037652 -0.120749 0.007395 -0.154857 0.009498 0.151717 -0.106415 0.673326 -0.071008 -0.003388 -0.004010 -0.005762 -0.001205 0.239129 -0.001051 0.298988 0.000198 1 2 3 4 5 6 7 8 9 10 11 12 -0.000825 -0.003008 -0.000452 0.003610 0.004395 0.001309 0.016072 -0.021551 0.002865 -0.018426 0.001140 0.020500 0.000095 -0.000063 -0.000082 0.000077 0.000005 -0.000007 0.000019 0.000060 -0.000173 0.000001 -0.001146 -0.000009 0.000011 0.000001 0.001564 0.000159 0.000005 -0.000000 0.000006 -0.000118 0.000043 -0.000005 -0.000284 0.000004 0.9976 0.0688 -4.0E-4 -0.0688 0.9976 -0.0 4.0E-4 0.0 1.0 -0.0819 -0.0698 0.1517 -10.986 -9.373 20.359 -3.92 -3.344 7.265 -3.665 -3.126 6.791 1 C 13 4.0E-4 0.0 1.0 0.9336 0.3584 -4.0E-4 -0.3584 0.9336 1.0E-4 -0.1064 0.0487 0.0577 -14.28 6.537 7.743 -5.095 2.332 2.763 -4.763 2.18 2.583 2 C 13 0.8929 0.4503 -6.0E-4 -0.4503 0.8929 -0.0014 -1.0E-4 0.0015 1.0 -0.3372 -0.3361 0.6733 -45.253 -45.102 90.354 -16.147 -16.093 32.241 -15.095 -15.044 30.139 3 C 13 -7.0E-4 -0.0015 1.0 -0.4736 0.8808 0.001 0.8808 0.4735 0.0013 -0.071 0.0312 0.0398 -2.739 1.202 1.536 -0.977 0.429 0.548 -0.914 0.401 0.512 4 N 14 0.9768 -0.214 -7.0E-4 6.0E-4 -6.0E-4 1.0 0.214 0.9768 4.0E-4 -0.0088 -0.0034 0.0122 -4.704 -1.807 6.512 -1.679 -0.645 2.324 -1.569 -0.603 2.172 5 H 1 0.0024 -3.0E-4 1.0 0.9789 -0.2044 -0.0024 0.2044 0.9789 -2.0E-4 -0.004 -0.0013 0.0053 -2.139 -0.675 2.814 -0.763 -0.241 1.004 -0.714 -0.225 0.939 6 H 1 -0.4599 0.888 3.0E-4 -5.0E-4 -6.0E-4 1.0 0.888 0.4599 7.0E-4 -0.0168 -0.0058 0.0226 -8.962 -3.074 12.036 -3.198 -1.097 4.295 -2.989 -1.025 4.015 7 H 1 0.9655 0.2604 -7.0E-4 -1.0E-4 0.003 1.0 -0.2604 0.9655 -0.0029 -0.0423 -0.0012 0.0435 -22.547 -0.643 23.19 -8.045 -0.229 8.275 -7.521 -0.215 7.736 8 H 1 -0.5558 0.8313 -4.0E-4 0.8313 0.5558 3.0E-4 -5.0E-4 1.0E-4 1.0 -0.1227 -0.1165 0.2391 -21.002 -19.94 40.942 -7.494 -7.115 14.609 -7.006 -6.651 13.657 9 B 11 0.8214 0.5704 1.0E-4 -2.0E-4 1.0E-4 1.0 -0.5704 0.8214 -2.0E-4 -0.0191 -0.0011 0.0202 -10.212 -0.561 10.772 -3.644 -0.2 3.844 -3.406 -0.187 3.593 10 H 1 -0.1045 0.9945 4.0E-4 0.9945 0.1045 0.0026 -0.0026 -6.0E-4 1.0 -0.155 -0.144 0.299 -5.977 -5.554 11.531 -2.133 -1.982 4.115 -1.994 -1.853 3.846 11 N 14 PT638.800S 2025-06-25T11:47:40.000 -14.50705 -14.48902 -10.35162 -10.34563 -10.32802 -6.82091 -1.12280 -0.99505 -0.85616 -0.75098 -0.70658 -0.66953 -0.59716 -0.54667 -0.53757 -0.53631 -0.51829 -0.45578 -0.42186 -0.38601 -0.34171 -0.18010 0.07667 0.11659 0.12392 0.17252 0.18397 0.20040 0.22011 0.24090 0.25213 0.29703 0.31448 0.32433 0.37012 0.37940 0.41769 0.43094 0.43599 0.46225 0.52703 0.55251 0.56528 0.58501 0.59868 0.60013 0.65657 0.70671 0.71351 0.74275 0.76318 0.78430 0.81551 0.82881 0.84010 0.86503 0.87077 0.96294 0.97065 1.02681 1.04349 1.09765 1.12427 1.14511 1.18301 1.28248 1.29175 1.32133 1.34878 1.39661 1.44181 1.45880 1.51676 1.56014 1.63418 1.71556 1.73374 1.77076 1.81091 1.81371 1.82731 1.88757 1.95706 1.96783 1.98342 2.00117 2.01727 2.03691 2.07931 2.10144 2.10452 2.17749 2.20579 2.27358 2.35477 2.42745 2.45841 2.48676 2.55067 2.66250 2.70449 2.71471 2.74923 2.78965 2.81316 2.82237 2.87713 2.94968 2.97132 3.03376 3.19538 3.46526 3.51103 3.69903 -14.50493 -14.49054 -10.34688 -10.34441 -10.32622 -6.81765 -1.11773 -0.99185 -0.85058 -0.74084 -0.70369 -0.66366 -0.58943 -0.53553 -0.53181 -0.53106 -0.51532 -0.45031 -0.40667 -0.38262 -0.31989 0.05313 0.10329 0.12493 0.13238 0.17457 0.18667 0.20193 0.21993 0.24489 0.25722 0.29994 0.31751 0.32828 0.37094 0.38111 0.42041 0.44057 0.46423 0.46522 0.53167 0.55463 0.57069 0.59000 0.60899 0.62146 0.66157 0.71072 0.71505 0.74473 0.77198 0.78850 0.81963 0.83044 0.84326 0.86860 0.88039 0.96375 0.97223 1.02799 1.06881 1.09928 1.12543 1.16741 1.18393 1.28830 1.29509 1.32336 1.35737 1.40409 1.45142 1.47235 1.51997 1.57360 1.63705 1.71724 1.74145 1.77383 1.81466 1.81613 1.83380 1.89241 1.95976 1.97303 1.99673 2.00409 2.02044 2.04918 2.09174 2.10844 2.11541 2.18586 2.20757 2.27871 2.35689 2.42923 2.46372 2.49032 2.55584 2.66673 2.70852 2.71715 2.75400 2.80087 2.82143 2.82339 2.88271 2.95472 2.97255 3.03801 3.19742 3.46838 3.51350 3.70156 2-A. -1.92491422e+00 -2.60227560e-01 -3.63962570e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8926 -0.6614 -0.0009 4.9372 -37.7955 -31.3680 -39.5803 1.7252 0.0099 -0.0005 -1.5476 4.8799 -3.3324 1.7252 0.0099 -0.0005 -58.0574 -4.0546 0.0012 -11.6834 -3.7910 -0.0298 -5.1947 -0.9747 0.0108 -0.0180 -494.9232 -178.1186 -43.0196 11.9561 0.0357 8.0347 -0.0264 -0.0021 -0.0056 -104.4184 -91.7505 -46.0754 0.0365 0.0160 1.7878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -251.9741343 0.770332 0. 0.750182 7.115E-9 1.501E-5 -0.202187,2.6547273,-2.4525403,2.3011466,0.0716568,0.3252651 C01 [X(C3H6B1N2)] 1.9242757 -0.2346129 -0.123017 -0.000001393 0.000017606 0.000003624 -0.000004579 -0.000028705 -0.000011950 0.000002015 0.000017010 -0.000032290 0.000022140 -0.000026967 0.000035756 0.000000993 -0.000004170 -0.000003047 -0.000000135 -0.000000719 -0.000009269 0.000009473 0.000003038 0.000011699 0.000000618 0.000000942 -0.000003793 -0.000040321 0.000006244 -0.000018890 0.000009955 0.000001613 0.000003790 0.000002890 0.000009476 0.000016863 -0.000001655 0.000004633 0.000007505 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.1956,-1.264,-.0131;1.1573,-1.2121,-.08;.3971,.8745,.1404;-.7003,.0444,.127;-.8664,-2.1159,-.0511;1.8805,-2.0152,-.1878;2.4741,.4591,-.0079;.3681,1.9525,.2388;-2.0833,.4047,.2326;-2.353,1.5763,.3488;1.5312,.1039,.0148;-2.8949,-.488,.1984; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 30 C1[X(C3H6BN2)] 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 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.1956,-1.264,-.0131;1.1573,-1.2121,-.08;.3971,.8745,.1404;-.7003,.0444,.127;-.8664,-2.1159,-.0511;1.8805,-2.0152,-.1878;2.4741,.4591,-.0079;.3681,1.9525,.2388;-2.0833,.4047,.2326;-2.353,1.5763,.3488;1.5312,.1039,.0148;-2.8949,-.488,.1984; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 14 1 1 1 1 11 1 14 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 1.0078250 0 0 0 2 1 1 1 1 3 1 2 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NC_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 3 4 7 9 9 2 4 5 6 11 4 8 11 9 11 10 12 1.3556 1.4093 1.085 1.0861 1.3714 1.3761 1.0829 1.3768 1.433 1.0078 1.2078 1.207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 6 4 4 8 1 1 3 4 4 10 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 4 5 5 6 11 11 8 11 11 3 9 9 10 12 12 3 7 7 109.0737 130.193 120.7333 129.8789 107.7832 122.3379 125.4553 108.5677 125.9762 105.985 125.9005 128.1145 117.8097 117.4423 124.7479 108.5903 126.2755 125.1333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 2 2 5 5 1 1 6 6 8 8 11 11 4 4 8 8 1 1 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 2 2 2 2 4 4 4 4 11 11 11 11 4 4 4 4 11 11 11 11 9 9 9 9 6 11 6 11 3 9 3 9 3 7 3 7 1 9 1 9 2 7 2 7 10 12 10 12 179.998 0.0106 0.0399 -179.9475 0.0358 -179.9321 179.9986 0.0307 -0.0535 -179.7319 179.9579 0.2796 -179.7713 0.1957 -0.0684 179.8986 0.0769 179.7598 179.7778 -0.5393 179.9741 -0.0456 0.0133 179.9936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00239 0.01065 0.01242 0.01451 0.01936 0.02713 0.03469 0.04790 0.08260 0.09875 0.10208 0.10729 0.11173 0.11471 0.14674 0.23532 0.24039 0.24149 0.24470 0.27605 0.32762 0.38182 0.38536 0.39173 0.41025 0.43219 0.45851 0.49815 0.56289 Angle between quadratic step and forces= 84.19 degrees. 1 2 3 0.00078024 0.00000114 0.00000000 0.00000160 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.56171 2.66324 2.05031 2.05241 2.59152 2.60038 2.04632 2.60186 2.70797 1.90455 2.28240 2.28094 1.90370 2.27230 2.10719 2.26681 1.88117 2.13520 2.18961 1.89486 2.19870 1.84979 2.19738 2.23602 2.05617 2.04976 2.17726 1.89526 2.20392 2.18399 3.14156 0.00018 0.00070 -3.14068 0.00063 -3.14041 3.14157 0.00054 -0.00093 -3.13691 3.14086 0.00488 -3.13760 0.00342 -0.00119 3.13982 0.00134 3.13740 3.13771 -0.00941 3.14114 -0.00080 0.00023 3.14148 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 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 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00005 0.00002 0.00000 0.00000 0.00011 0.00002 -0.00000 -0.00002 0.00003 -0.00007 0.00004 0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00010 -0.00010 -0.00017 0.00009 0.00008 -0.00000 0.00003 -0.00001 0.00006 -0.00015 -0.00053 -0.00075 -0.00040 -0.00091 0.00013 -0.00038 0.00065 -0.00387 0.00046 -0.00407 -0.00289 -0.00236 0.00079 0.00132 -0.00091 0.00355 0.00280 0.00726 0.00036 0.00070 -0.00027 0.00007 0.00001 -0.00004 0.00001 0.00000 0.00005 0.00002 0.00000 0.00000 0.00011 0.00002 -0.00000 -0.00002 0.00003 -0.00007 0.00004 0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00010 -0.00010 -0.00017 0.00009 0.00008 -0.00000 0.00003 -0.00001 0.00006 -0.00015 -0.00053 -0.00075 -0.00040 -0.00091 0.00013 -0.00038 0.00065 -0.00387 0.00046 -0.00407 -0.00289 -0.00236 0.00079 0.00132 -0.00091 0.00355 0.00280 0.00726 0.00036 0.00070 -0.00027 0.00007 2.56172 2.66320 2.05032 2.05241 2.59157 2.60040 2.04632 2.60186 2.70808 1.90457 2.28240 2.28092 1.90373 2.27222 2.10724 2.26684 1.88115 2.13520 2.18961 1.89487 2.19871 1.84978 2.19748 2.23592 2.05600 2.04984 2.17734 1.89526 2.20395 2.18398 -3.14156 0.00003 0.00017 -3.14142 0.00023 -3.14132 -3.14149 0.00015 -0.00028 -3.14078 3.14131 0.00081 -3.14049 0.00105 -0.00040 3.14115 0.00043 3.14095 3.14051 -0.00215 3.14150 -0.00010 -0.00004 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.003745 0.000780 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.566964e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 120 A 114 A 114 192 120 22 21 215.4857100504 12 12 12 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 -0.0046215381 0.000000 1.355601 0.000000 2.224379 2.231652 0.000000 1.409326 2.252218 1.376060 0.000000 1.084977 2.216581 3.252000 2.173990 0.000000 2.214775 1.086089 3.264716 3.316889 2.752175 0.000000 3.177503 2.128838 2.123344 3.204262 4.218007 2.550819 0.000000 3.275185 3.277026 1.082867 2.189715 4.261439 4.267502 2.593508 0.000000 2.531430 3.634999 2.526116 1.432997 2.813344 4.663078 4.564039 2.899097 0.000000 3.585010 4.503469 2.845865 2.264326 4.000269 5.577563 4.967537 2.749205 1.207793 0.000000 2.203153 1.371375 1.376847 2.235138 3.268110 2.157242 1.007845 2.195453 3.633480 4.167293 0.000000 2.816540 4.125804 3.563258 2.259341 2.612874 5.028520 5.455800 4.074894 1.207020 2.139507 4.469263 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.0454,1.1263,-.0003;-1.3427,.733,.0003;-.0668,-1.0979,-.0008;.7818,-.0147,-.0005;.3842,2.1226,0;-2.251,1.3286,.0006;-2.1866,-1.2214,-.0026;.2402,-2.1364,.0025;2.2148,-.0137,.0003;2.779,-1.0816,.0005;-1.3646,-.6382,.0007;2.7703,1.0579,.0004; 8.9328797 3.7160903 2.6243560 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -251.974134322730 -251.974134323 1 0.7703 2.492607827271e+02 -1.014637454200e+03 2.979214486382e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1486882922 LenY= 1486868081 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. 0.7703 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 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. 3570 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=98050060. 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= 6555 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.02D-14 2.56D-09 XBig12= 1.08D+02 6.64D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.02D-14 2.56D-09 XBig12= 1.09D+01 7.30D-01. 36 vectors produced by pass 2 Test12= 1.02D-14 2.56D-09 XBig12= 3.62D-01 1.30D-01. 36 vectors produced by pass 3 Test12= 1.02D-14 2.56D-09 XBig12= 5.63D-03 1.45D-02. 36 vectors produced by pass 4 Test12= 1.02D-14 2.56D-09 XBig12= 3.69D-05 9.64D-04. 36 vectors produced by pass 5 Test12= 1.02D-14 2.56D-09 XBig12= 3.28D-07 7.51D-05. 35 vectors produced by pass 6 Test12= 1.02D-14 2.56D-09 XBig12= 3.83D-09 8.72D-06. 21 vectors produced by pass 7 Test12= 1.02D-14 2.56D-09 XBig12= 3.05D-11 6.22D-07. 4 vectors produced by pass 8 Test12= 1.02D-14 2.56D-09 XBig12= 2.18D-13 7.02D-08. 3 vectors produced by pass 9 Test12= 1.02D-14 2.56D-09 XBig12= 1.81D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 279 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.919 7.291 60.449 0.034 0.009 32.617 94.275 8.291 65.199 0.019 0.011 37.795 1 2 3 4 5 6 7 8 9 10 11 12 C C C N H H H H B H N H 13 13 13 14 1 1 1 1 11 1 14 1 0.02829 -0.02445 0.10455 -0.06879 -0.00225 0.00108 -0.00222 -0.00913 0.05508 -0.00614 0.02192 -0.00641 31.79996 -27.48928 117.53018 -22.22543 -10.05192 4.81196 -9.93365 -40.79221 79.00168 -27.46655 7.08194 -28.65378 11.34702 -9.80886 41.93769 -7.93059 -3.58678 1.71703 -3.54457 -14.55567 28.18977 -9.80075 2.52701 -10.22438 10.60733 -9.16944 39.20385 -7.41361 -3.35296 1.60510 -3.31351 -13.60682 26.35212 -9.16185 2.36228 -9.55787 1 2 3 4 5 6 7 8 9 10 11 12 -0.081814 0.049867 -0.336999 0.037891 -0.007854 -0.000991 0.014233 -0.036447 -0.118380 -0.006344 -0.144131 -0.009696 -0.069903 0.056548 -0.336328 0.033117 0.011242 0.005001 -0.008471 0.037652 -0.120749 0.007395 -0.154857 0.009498 0.151717 -0.106415 0.673326 -0.071008 -0.003388 -0.004010 -0.005762 -0.001205 0.239129 -0.001051 0.298988 0.000198 1 2 3 4 5 6 7 8 9 10 11 12 -0.000825 -0.003008 -0.000452 0.003610 0.004395 0.001309 0.016072 -0.021551 0.002865 -0.018426 0.001140 0.020500 0.000095 -0.000063 -0.000082 0.000077 0.000005 -0.000007 0.000019 0.000060 -0.000173 0.000001 -0.001146 -0.000009 0.000011 0.000001 0.001564 0.000159 0.000005 -0.000000 0.000006 -0.000118 0.000043 -0.000005 -0.000284 0.000004 0.9976 0.0688 -4.0E-4 -0.0688 0.9976 -0.0 4.0E-4 0.0 1.0 -0.0819 -0.0698 0.1517 -10.986 -9.373 20.359 -3.92 -3.344 7.265 -3.665 -3.126 6.791 1 C 13 4.0E-4 0.0 1.0 0.9336 0.3584 -4.0E-4 -0.3584 0.9336 1.0E-4 -0.1064 0.0487 0.0577 -14.28 6.537 7.743 -5.095 2.332 2.763 -4.763 2.18 2.583 2 C 13 0.8929 0.4503 -6.0E-4 -0.4503 0.8929 -0.0014 -1.0E-4 0.0015 1.0 -0.3372 -0.3361 0.6733 -45.253 -45.102 90.354 -16.147 -16.093 32.241 -15.095 -15.044 30.139 3 C 13 -7.0E-4 -0.0015 1.0 -0.4736 0.8808 0.001 0.8808 0.4735 0.0013 -0.071 0.0312 0.0398 -2.739 1.202 1.536 -0.977 0.429 0.548 -0.914 0.401 0.512 4 N 14 0.9768 -0.214 -7.0E-4 6.0E-4 -6.0E-4 1.0 0.214 0.9768 4.0E-4 -0.0088 -0.0034 0.0122 -4.704 -1.807 6.512 -1.679 -0.645 2.324 -1.569 -0.603 2.172 5 H 1 0.0024 -3.0E-4 1.0 0.9789 -0.2044 -0.0024 0.2044 0.9789 -2.0E-4 -0.004 -0.0013 0.0053 -2.139 -0.675 2.814 -0.763 -0.241 1.004 -0.714 -0.225 0.939 6 H 1 -0.4599 0.888 3.0E-4 -5.0E-4 -6.0E-4 1.0 0.888 0.4599 7.0E-4 -0.0168 -0.0058 0.0226 -8.962 -3.074 12.036 -3.198 -1.097 4.295 -2.989 -1.025 4.015 7 H 1 0.9655 0.2604 -7.0E-4 -1.0E-4 0.003 1.0 -0.2604 0.9655 -0.0029 -0.0423 -0.0012 0.0435 -22.547 -0.643 23.19 -8.045 -0.229 8.275 -7.521 -0.215 7.736 8 H 1 -0.5558 0.8313 -4.0E-4 0.8313 0.5558 3.0E-4 -5.0E-4 1.0E-4 1.0 -0.1227 -0.1165 0.2391 -21.002 -19.94 40.942 -7.494 -7.115 14.609 -7.006 -6.651 13.657 9 B 11 0.8214 0.5704 1.0E-4 -2.0E-4 1.0E-4 1.0 -0.5704 0.8214 -2.0E-4 -0.0191 -0.0011 0.0202 -10.212 -0.561 10.772 -3.644 -0.2 3.844 -3.406 -0.187 3.593 10 H 1 -0.1045 0.9945 4.0E-4 0.9945 0.1045 0.0026 -0.0026 -6.0E-4 1.0 -0.155 -0.144 0.299 -5.977 -5.554 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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) 0 2-A -251.9741343 0.770332 0. 0.750182 2.031E-9 1.501E-5 0.0920568 0.0982497 -251.8758846 -251.8749404 -251.9126465 -0.2021871,2.6547273,-2.4525401,2.3011471,0.0716568,0.3252651 C01 [X(C3H6B1N2)] 1.9242758 -0.2346126 -0.123017 -0.334835 -0.0871417 0.0018607 0.3040916 0.0095954 -0.0021838 0.0363568 0.018077 -0.1547109 0.5568855 0.2563325 -0.0105327 0.450451 0.3070158 0.0099004 0.0071713 0.0197814 -0.0727105 0.0199088 0.0746243 -0.0033595 -1.5425404 0.1572383 0.1140317 -0.1329065 0.0287942 -0.1794641 1.4344364 -0.2153108 -0.1008174 0.3532156 -0.3594567 -0.0436096 -0.0519067 -0.0127612 -0.0798222 0.0531776 -0.0282077 0.0038697 0.0298926 0.055743 -0.0117111 0.0086394 -0.0082739 0.1709023 0.0689055 0.0479547 0.0093733 0.0501126 0.062228 -0.0118159 0.0092022 -0.0117362 0.1660118 0.3706878 0.0289128 -0.0002939 0.0876291 0.1847507 -0.0162627 0.008716 -0.0125936 0.3174317 0.0495163 0.0116387 0.0099361 0.0290615 0.0593269 -0.0155557 0.0068989 -0.0158664 0.2166966 -0.308598 0.0443502 0.0163714 0.2510162 0.5098778 0.0380258 0.034709 0.049095 -0.0811148 -0.1121252 -0.0149295 0.0022037 0.1570118 -0.3116245 -0.0315321 0.0168963 -0.0223 -0.0486069 -1.5932675 -0.0875225 0.0650148 0.0235078 -0.4442849 -0.0226892 0.0642253 -0.016887 -0.2186825 -0.2046921 -0.0307009 0.0063738 -0.1934495 -0.2304097 -0.0065977 -0.008002 -0.0153293 -0.0359304 110.0456409|-5.6006035|59.84341|-4.6367797|2.66062|33.0960408 -0.000001428 0.000017617 0.000003626 -0.000004548 -0.000028680 -0.000011948 0.000002023 0.000016995 -0.000032294 0.000022144 -0.000026957 0.000035756 0.000000990 -0.000004176 -0.000003048 -0.000000127 -0.000000730 -0.000009269 0.000009460 0.000003030 0.000011699 0.000000620 0.000000927 -0.000003793 -0.000040302 0.000006240 -0.000018890 0.000009953 0.000001616 0.000003791 0.000002875 0.000009489 0.000016865 -0.000001660 0.000004629 0.000007504 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.1956,-1.264,-.0131;1.1573,-1.2121,-.08;.3971,.8745,.1404;-.7003,.0444,.127;-.8664,-2.1159,-.0511;1.8805,-2.0152,-.1878;2.4741,.4591,-.0079;.3681,1.9525,.2388;-2.0833,.4047,.2326;-2.353,1.5763,.3488;1.5312,.1039,.0148;-2.8949,-.488,.1984; Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C3H6BN2)] 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 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.1956,-1.264,-.0131;1.1573,-1.2121,-.08;.3971,.8745,.1404;-.7003,.0444,.127;-.8664,-2.1159,-.0511;1.8805,-2.0152,-.1878;2.4741,.4591,-.0079;.3681,1.9525,.2388;-2.0833,.4047,.2326;-2.353,1.5763,.3488;1.5312,.1039,.0148;-2.8949,-.488,.1984; chk=NC_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 12 12 12 14 1 1 1 1 11 1 14 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 1.0078250 0 0 0 2 1 1 1 1 3 1 2 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NC_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 306 A 270 A 270 408 306 22 21 215.4857100504 12 12 12 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 -0.0046215381 0.000000 1.355601 0.000000 2.224379 2.231652 0.000000 1.409326 2.252218 1.376060 0.000000 1.084977 2.216581 3.252000 2.173990 0.000000 2.214775 1.086089 3.264716 3.316889 2.752175 0.000000 3.177503 2.128838 2.123344 3.204262 4.218007 2.550819 0.000000 3.275185 3.277026 1.082867 2.189715 4.261439 4.267502 2.593508 0.000000 2.531430 3.634999 2.526116 1.432997 2.813344 4.663078 4.564039 2.899097 0.000000 3.585010 4.503469 2.845865 2.264326 4.000269 5.577563 4.967537 2.749205 1.207793 0.000000 2.203153 1.371375 1.376847 2.235138 3.268110 2.157242 1.007845 2.195453 3.633480 4.167293 0.000000 2.816540 4.125804 3.563258 2.259341 2.612874 5.028520 5.455800 4.074894 1.207020 2.139507 4.469263 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.0454,1.1263,-.0003;-1.3427,.733,.0003;-.0668,-1.0979,-.0008;.7818,-.0147,-.0005;.3842,2.1226,0;-2.251,1.3286,.0006;-2.1866,-1.2214,-.0026;.2402,-2.1364,.0025;2.2148,-.0137,.0003;2.779,-1.0816,.0005;-1.3646,-.6382,.0007;2.7703,1.0579,.0004; 8.9328797 3.7160903 2.6243560 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= 305 305 305 305 305 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -252.115652305641 -252.147777493271 -0.032125187630 -252.247392970681 -0.099615477410 -252.247666739638 -0.000273768957 -252.247693571832 -0.000026832194 -252.247695950319 -0.000002378487 -252.247696207289 -0.000000256970 -252.247696279075 -0.000000071786 -252.247696308589 -0.000000029514 -252.247696327579 -0.000000018990 -252.247696335813 -0.000000008234 -252.247696336705 -0.000000000892 -252.247696336851 -0.000000000146 -252.247696336897 -0.000000000046 -252.247696336907 -0.000000000010 -252.247696337 15 0.7703 2.508552832671e+02 -1.016761631013e+03 2.981775628966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670058 LenY= 1572575981 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. 0.7703 1 2 3 4 5 6 7 8 9 10 11 12 C C C N H H H H B H N H 13 13 13 14 1 1 1 1 11 1 14 1 0.01057 -0.01162 0.03644 -0.04467 -0.00218 0.00106 -0.00237 -0.00944 0.01743 -0.00657 0.00460 -0.00700 11.87917 -13.06638 40.96477 -14.43208 -9.72237 4.72121 -10.59995 -42.20594 24.99884 -29.38336 1.48756 -31.27228 4.23878 -4.66241 14.61725 -5.14972 -3.46918 1.68465 -3.78233 -15.06013 8.92021 -10.48471 0.53080 -11.15873 3.96247 -4.35847 13.66438 -4.81402 -3.24303 1.57483 -3.53576 -14.07839 8.33872 -9.80123 0.49620 -10.43131 1 2 3 4 5 6 7 8 9 10 11 12 -0.082051 0.049825 -0.347749 0.039659 -0.007604 -0.000865 0.012858 -0.037797 -0.122155 -0.006953 -0.153133 -0.010296 -0.069984 0.056096 -0.346443 0.034415 0.010742 0.005295 -0.009014 0.035742 -0.127200 0.006871 -0.163586 0.008389 0.152036 -0.105920 0.694192 -0.074074 -0.003137 -0.004429 -0.003844 0.002056 0.249355 0.000082 0.316719 0.001907 1 2 3 4 5 6 7 8 9 10 11 12 -0.000820 -0.002982 -0.000094 0.003630 0.004294 0.001133 0.015773 -0.021703 0.002505 -0.018081 0.000706 0.020192 0.000100 -0.000060 -0.000125 0.000083 0.000004 -0.000007 0.000010 0.000052 -0.000190 0.000001 -0.001218 -0.000009 0.000017 0.000003 0.001598 0.000171 0.000003 0.000000 -0.000014 -0.000082 0.000047 -0.000006 -0.000284 0.000005 0.9977 0.0675 -4.0E-4 -0.0675 0.9977 -0.0 4.0E-4 1.0E-4 1.0 -0.0821 -0.0699 0.152 -11.018 -9.384 20.402 -3.931 -3.348 7.28 -3.675 -3.13 6.805 1 C 13 4.0E-4 -0.0 1.0 0.9286 0.371 -4.0E-4 -0.371 0.9286 2.0E-4 -0.1059 0.0486 0.0573 -14.213 6.526 7.687 -5.072 2.329 2.743 -4.741 2.177 2.564 2 C 13 0.9975 0.0713 0.0 -0.0713 0.9975 -0.0015 -1.0E-4 0.0015 1.0 -0.3478 -0.3464 0.6942 -46.665 -46.489 93.154 -16.651 -16.588 33.24 -15.566 -15.507 31.073 3 C 13 -7.0E-4 -0.0016 1.0 -0.4552 0.8904 0.0011 0.8904 0.4552 0.0013 -0.0741 0.0326 0.0415 -2.857 1.256 1.601 -1.019 0.448 0.571 -0.953 0.419 0.534 4 N 14 0.9761 -0.2172 -5.0E-4 4.0E-4 -4.0E-4 1.0 0.2172 0.9761 3.0E-4 -0.0086 -0.0031 0.0117 -4.567 -1.674 6.241 -1.63 -0.597 2.227 -1.523 -0.558 2.082 5 H 1 0.0019 -2.0E-4 1.0 0.9845 -0.1754 -0.0019 0.1754 0.9845 -1.0E-4 -0.0044 -0.0011 0.0055 -2.363 -0.569 2.933 -0.843 -0.203 1.046 -0.788 -0.19 0.978 6 H 1 -0.4638 0.8859 0.0012 5.0E-4 -0.0012 1.0 0.8859 0.4638 1.0E-4 -0.0173 -0.0038 0.0211 -9.215 -2.051 11.266 -3.288 -0.732 4.02 -3.074 -0.684 3.758 7 H 1 0.9647 0.2635 -6.0E-4 -0.0 0.0024 1.0 -0.2635 0.9647 -0.0023 -0.0437 0.0021 0.0417 -23.329 1.097 22.233 -8.325 0.391 7.933 -7.782 0.366 7.416 8 H 1 -0.381 0.9246 -3.0E-4 0.9246 0.381 4.0E-4 -5.0E-4 1.0E-4 1.0 -0.1282 -0.1211 0.2494 -21.955 -20.738 42.693 -7.834 -7.4 15.234 -7.323 -6.917 14.241 9 B 11 0.8237 0.567 1.0E-4 -3.0E-4 2.0E-4 1.0 -0.567 0.8237 -3.0E-4 -0.0194 1.0E-4 0.0193 -10.35 0.044 10.306 -3.693 0.016 3.677 -3.452 0.015 3.438 10 H 1 -0.0671 0.9977 4.0E-4 0.9977 0.0671 0.0026 -0.0026 -6.0E-4 1.0 -0.1636 -0.1531 0.3167 -6.311 -5.904 12.215 -2.252 -2.107 4.359 -2.105 -1.969 4.075 11 N 14 PT435.400S 2025-06-25T11:48:43.000 -14.49600 -14.48247 -10.34138 -10.33359 -10.31733 -6.81002 -1.13000 -1.00473 -0.86340 -0.75531 -0.71012 -0.67234 -0.59782 -0.54731 -0.53794 -0.53636 -0.51839 -0.46009 -0.42262 -0.39024 -0.34214 -0.18313 0.06581 0.09719 0.10150 0.14401 0.14779 0.15558 0.16236 0.17404 0.20289 0.21507 0.23840 0.25042 0.25388 0.26290 0.28669 0.29182 0.29984 0.32051 0.32451 0.36938 0.37395 0.38493 0.41518 0.43175 0.43983 0.45907 0.46221 0.48119 0.48618 0.50542 0.51458 0.52597 0.53447 0.54184 0.56085 0.57223 0.58768 0.58939 0.62876 0.65796 0.68968 0.71708 0.74197 0.74257 0.77219 0.77694 0.78440 0.79141 0.80602 0.80744 0.85578 0.88620 0.89583 0.93815 0.95267 0.98769 1.00197 1.00959 1.02058 1.04054 1.04462 1.04873 1.11225 1.12681 1.12898 1.15566 1.15926 1.20784 1.22452 1.22939 1.29462 1.29900 1.31716 1.32950 1.35132 1.36632 1.39246 1.40784 1.43875 1.45826 1.49327 1.51593 1.54035 1.56455 1.56779 1.57896 1.59436 1.60884 1.62821 1.66385 1.69289 1.70341 1.70406 1.78119 1.79130 1.81697 1.83895 1.87325 1.93185 1.94767 1.97530 2.03399 2.06878 2.08550 2.10400 2.13146 2.13310 2.14703 2.18324 2.22838 2.24986 2.27020 2.31753 2.32445 2.34980 2.35159 2.38633 2.45642 2.50051 2.52757 2.62434 2.66658 2.67330 2.70419 2.74385 2.75847 2.77663 2.85566 2.86830 2.88209 2.89000 2.90702 2.98981 3.02026 3.02906 3.05836 3.06308 3.06438 3.10383 3.11410 3.11895 3.14445 3.15013 3.16843 3.23355 3.23968 3.27108 3.27909 3.30903 3.33305 3.34962 3.37822 3.38956 3.40538 3.42431 3.49715 3.51959 3.56134 3.56638 3.61733 3.62016 3.67455 3.68279 3.69140 3.69735 3.73207 3.76650 3.78677 3.79155 3.81432 3.85766 3.86533 3.88328 3.90114 3.91101 3.91879 3.97180 3.99140 3.99997 4.02230 4.05909 4.07206 4.08904 4.09952 4.12137 4.17733 4.20037 4.28860 4.29342 4.30161 4.35456 4.38486 4.43585 4.43674 4.49532 4.52641 4.52800 4.54986 4.60264 4.64243 4.70181 4.72591 4.73972 4.74005 4.76515 4.76928 4.80955 4.86707 4.87172 4.92280 4.94588 4.98841 5.01794 5.04211 5.04435 5.12016 5.12621 5.14728 5.20007 5.21192 5.27887 5.31855 5.33523 5.37183 5.43531 5.43765 5.44173 5.51481 5.57750 5.60954 5.65364 5.73626 5.79114 5.84352 5.85054 6.00909 6.05723 6.22246 6.26606 6.37201 6.89571 6.94748 16.05055 23.00656 23.52392 23.66940 32.88773 33.00028 -14.49386 -14.48390 -10.33476 -10.33439 -10.31564 -6.80703 -1.12489 -1.00164 -0.85784 -0.74457 -0.70746 -0.66661 -0.58985 -0.53565 -0.53260 -0.53171 -0.51555 -0.45490 -0.40737 -0.38707 -0.32072 0.04605 0.09215 0.09786 0.10806 0.14521 0.14837 0.15574 0.16308 0.17514 0.20497 0.21817 0.24096 0.25524 0.26441 0.27342 0.28717 0.30129 0.30243 0.32740 0.33012 0.37168 0.37760 0.39017 0.41932 0.43571 0.44325 0.46569 0.46638 0.48413 0.48815 0.51026 0.51769 0.53083 0.53920 0.54770 0.56313 0.57488 0.58870 0.59149 0.62996 0.65969 0.69294 0.71869 0.74307 0.75087 0.77515 0.77904 0.79190 0.79384 0.80537 0.81379 0.85690 0.88705 0.89848 0.94745 0.95286 0.98863 1.00299 1.01221 1.02656 1.04278 1.04551 1.05325 1.11360 1.12952 1.13822 1.15947 1.16006 1.21280 1.22863 1.23068 1.29887 1.30154 1.31942 1.33043 1.35497 1.36835 1.39424 1.41021 1.44223 1.46569 1.50454 1.51914 1.54117 1.56782 1.58117 1.58268 1.59752 1.62368 1.63398 1.67196 1.70629 1.70705 1.70805 1.78445 1.79849 1.82096 1.84058 1.87529 1.93620 1.97027 1.97857 2.04189 2.07953 2.09056 2.12499 2.14445 2.15286 2.15470 2.19835 2.23407 2.25558 2.27630 2.32203 2.33523 2.36065 2.36360 2.39639 2.45946 2.50786 2.53633 2.63068 2.67505 2.67772 2.70802 2.74801 2.76126 2.78291 2.86035 2.87335 2.88764 2.89836 2.91095 2.99424 3.02414 3.03183 3.06569 3.06811 3.07062 3.10553 3.11955 3.12897 3.14815 3.16412 3.17641 3.24018 3.24444 3.28007 3.28219 3.31244 3.33529 3.35370 3.38319 3.39176 3.41005 3.43113 3.49891 3.52165 3.56538 3.57154 3.62035 3.62659 3.67713 3.68506 3.69316 3.70029 3.73762 3.76903 3.78769 3.79552 3.81569 3.86078 3.86724 3.88625 3.90349 3.91174 3.92192 3.97291 3.99194 4.00061 4.02860 4.06005 4.07351 4.08925 4.10096 4.12201 4.17901 4.20185 4.28856 4.29759 4.30451 4.35466 4.38554 4.43690 4.43860 4.49641 4.52743 4.53668 4.55072 4.60929 4.64286 4.70379 4.72707 4.74116 4.74291 4.77106 4.77137 4.81201 4.86820 4.87886 4.92462 4.95367 4.99087 5.01950 5.04272 5.04602 5.12363 5.12818 5.14775 5.20819 5.21539 5.28056 5.32176 5.33629 5.37337 5.43643 5.44351 5.44601 5.51951 5.57851 5.61266 5.65555 5.74018 5.79254 5.84840 5.85154 6.01003 6.05917 6.22358 6.26786 6.37419 6.89750 6.94960 16.05762 23.00873 23.53211 23.67039 32.88675 33.00221 2-A. -4.7564 -0.6486 -0.0006 4.8005 -37.8287 -31.5930 -40.0668 1.6618 0.0100 -0.0010 -1.3325 4.9031 -3.5706 1.6618 0.0100 -0.0010 -58.0013 -3.9964 0.0021 -12.0251 -3.7096 -0.0307 -5.2672 -0.9753 0.0133 -0.0192 -498.8100 -181.0802 -46.9571 11.4007 0.0389 8.1254 -0.0318 -0.0040 -0.0075 -106.6523 -94.6639 -48.2157 0.0396 0.0170 1.7346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 AIMARA 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-252.2476963 S2=0.770334 S2-1=0. S2A=0.750186 RMSD=9.044e-09 Dipole=1.8712783,-0.2259689,-0.1193197 Quadrupole=-0.0760789,2.7024496,-2.6263707,2.2265456,0.0491427,0.3491005 PG=C01 [X(C3H6B1N2)] 0 -0.1956485758 -1.2639805634 -0.0131390926 0 1.1573086089 -1.2120962668 -0.0799837006 0 0.3970790342 0.8744686938 0.1403953427 0 -0.700342114 0.0443897612 0.1270464686 0 -0.8664281676 -2.1159130488 -0.0511068249 0 1.8805042143 -2.0151861812 -0.1878024694 0 2.4741075347 0.4590691314 -0.0078835316 0 0.3681177934 1.9524655533 0.2388087081 0 -2.0832655157 0.4047422248 0.2326376576 0 -2.3530046171 1.5762801509 0.3488379357 0 1.5311809019 0.1039235532 0.0147766974 0 -2.8949056472 -0.4879856484 0.1983760689