Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 41 41 183 (5D, 7F) def2SVP 48 48 C1[X(C6H9BIN)] C1[X(C6H9BIN)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 223.78637 0 1 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.5622,-.963,1.472;-2.5623,.9639,1.4713;-2.2095,-.8183,-1.0727;-4.9686,-.0001,.3332; /usr/local/CompChem/Gaussian/g16/g16 Output=NH2Ph_BH2_I.log chk=NH2Ph_BH2_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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 5 -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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.393 1.3925 1.0925 1.393 1.4518 1.3925 1.0925 1.3945 1.0918 1.3945 1.0915 1.0918 1.0206 1.6228 1.0206 1.18 1.18 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.3921 120.0697 120.5315 120.8031 119.5725 119.5714 119.3922 120.0692 120.532 120.3242 119.5019 120.1736 119.7629 120.1184 120.1185 120.3242 119.5017 120.1739 110.0488 113.9388 110.0482 107.9909 106.5276 107.9924 109.4712 109.4712 109.4712 109.4712 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 18 -0.3929 -177.7335 178.676 1.3354 0.1803 -179.9896 -178.8843 0.9459 0.3918 -178.6748 177.7324 -1.3341 -149.8473 88.7032 -32.7479 32.7791 -88.6705 149.8784 -0.178 179.9901 178.8841 -0.9478 -0.0298 -179.8842 179.801 -0.0534 0.0287 -179.8003 179.883 0.054 -59.999 60.001 -179.999 177.4169 -62.5831 57.4169 62.5855 -177.4145 -57.4145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 193 A 183 A 330 193 502.6750191710 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01006 0.01723 0.02161 0.02166 0.02173 0.02174 0.02178 0.02181 0.02184 0.02189 0.03959 0.04017 0.05479 0.06623 0.08958 0.11793 0.12996 0.14919 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.21113 0.21717 0.21999 0.22004 0.22456 0.23490 0.24970 0.26185 0.26642 0.34523 0.34526 0.34611 0.34611 0.34641 0.38183 0.42426 0.42427 0.44204 0.44246 0.46594 0.46652 0.46811 0.46911 -2.93560560e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.62984 2.63245 2.06437 2.62984 2.73999 2.63245 2.06437 2.63454 2.06268 2.63454 2.06265 2.06268 1.93318 3.08112 1.93318 2.28975 2.28975 4.27337 2.08169 2.09737 2.10408 2.11293 2.08461 2.08460 2.08169 2.09737 2.10409 2.09844 2.08642 2.09832 2.09307 2.09505 2.09505 2.09843 2.08642 2.09832 1.93444 1.98379 1.93444 1.88017 1.84436 1.88016 1.87133 1.87133 1.80952 2.03771 1.92891 1.92891 -0.01596 -3.10801 3.11598 0.02394 0.00658 -3.13875 -3.12533 0.01252 0.01596 -3.11598 3.10801 -0.02393 -2.61604 1.54664 -0.57385 0.57428 -1.54622 2.61647 -0.00659 3.13875 3.12532 -0.01253 -0.00254 -3.14063 3.13529 -0.00280 0.00254 -3.13529 3.14063 0.00280 -1.10054 1.10060 -3.14156 3.03217 -1.04988 0.99115 1.04993 -3.03212 -0.99110 0.00002 -0.00000 0.00000 0.00002 -0.00009 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00005 -0.00001 -0.00001 0.00010 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00018 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00017 -0.00004 -0.00048 -0.00048 -0.00024 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00010 0.00011 0.00010 -0.00031 0.00031 -0.00031 0.00022 0.00022 0.00043 -0.00004 -0.00037 -0.00037 0.00000 0.00000 0.00006 0.00006 0.00001 0.00002 -0.00005 -0.00003 -0.00000 -0.00006 -0.00000 -0.00006 -0.00026 -0.00000 0.00025 -0.00026 -0.00000 0.00025 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00006 0.00003 0.00007 -0.00002 -0.00003 -0.00006 -0.00007 -0.00011 0.00011 -0.00000 -0.00009 0.00013 0.00002 -0.00014 0.00008 -0.00003 0.00003 0.00002 -0.00001 0.00003 -0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00010 -0.00002 0.00020 0.00020 -0.00006 0.00005 -0.00003 -0.00003 -0.00010 0.00005 0.00005 0.00005 -0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00023 -0.00001 0.00023 -0.00029 0.00012 -0.00029 -0.00025 -0.00025 0.00007 0.00014 0.00012 0.00012 0.00018 0.00015 0.00003 -0.00000 -0.00008 -0.00008 0.00007 0.00007 -0.00018 -0.00003 -0.00015 -0.00000 -0.00022 0.00000 0.00022 -0.00024 -0.00002 0.00019 0.00008 0.00008 -0.00007 -0.00007 0.00001 -0.00006 0.00002 -0.00006 -0.00001 -0.00002 0.00006 0.00006 0.00007 -0.00007 0.00000 -0.00000 -0.00013 -0.00007 0.00014 0.00000 0.00007 0.00005 -0.00001 0.00000 0.00005 -0.00028 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00008 -0.00006 -0.00028 -0.00028 -0.00031 0.00008 -0.00004 -0.00004 -0.00014 0.00007 0.00007 0.00008 -0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00033 0.00010 0.00033 -0.00060 0.00043 -0.00060 -0.00002 -0.00002 0.00050 0.00010 -0.00024 -0.00024 0.00018 0.00015 0.00009 0.00006 -0.00007 -0.00005 0.00002 0.00004 -0.00018 -0.00009 -0.00015 -0.00006 -0.00047 -0.00000 0.00047 -0.00050 -0.00003 0.00044 0.00007 0.00005 -0.00002 -0.00004 0.00003 -0.00001 0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00001 -0.00005 0.00004 -0.00000 -0.00009 0.00000 -0.00005 -0.00000 0.00009 0.00004 2.62989 2.63245 2.06438 2.62989 2.73971 2.63244 2.06438 2.63454 2.06268 2.63454 2.06265 2.06268 1.93312 3.08119 1.93312 2.28947 2.28947 4.27307 2.08177 2.09733 2.10405 2.11279 2.08468 2.08467 2.08177 2.09732 2.10405 2.09846 2.08641 2.09831 2.09301 2.09508 2.09508 2.09846 2.08641 2.09831 1.93477 1.98389 1.93477 1.87957 1.84479 1.87956 1.87131 1.87131 1.81003 2.03781 1.92867 1.92866 -0.01578 -3.10786 3.11607 0.02399 0.00650 -3.13881 -3.12531 0.01256 0.01578 -3.11607 3.10786 -0.02398 -2.61652 1.54664 -0.57339 0.57378 -1.54625 2.61691 -0.00651 3.13881 3.12530 -0.01257 -0.00251 -3.14063 3.13533 -0.00279 0.00251 -3.13533 3.14064 0.00279 -1.10058 1.10064 -3.14156 3.03208 -1.04988 0.99110 1.04993 -3.03203 -0.99105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000022 0.001301 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.464864e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.3917 1.393 1.0924 1.3917 1.4499 1.393 1.0924 1.3941 1.0915 1.3941 1.0915 1.0915 1.023 1.6305 1.023 1.2117 1.2117 2.2614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.2723 120.1704 120.555 121.0621 119.4391 119.4386 119.2721 120.1702 120.5554 120.2315 119.5433 120.2249 119.9242 120.0378 120.0378 120.2314 119.5433 120.225 110.8354 113.6631 110.8351 107.7259 105.6742 107.7255 107.2193 107.2195 103.6779 116.7521 110.5185 110.5182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 -0.9144 -178.0758 178.5328 1.3714 0.3769 -179.8374 -179.0682 0.7176 0.9147 -178.5324 178.076 -1.371 -149.8883 88.6158 -32.8794 32.9038 -88.5921 149.9127 -0.3773 179.8372 179.0676 -0.7179 -0.1454 -179.9447 179.6387 -0.1607 0.1456 -179.6387 179.9449 0.1606 -63.0561 63.0598 -179.9983 173.7306 -60.1535 56.7884 60.1565 -173.7277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0106014298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.5622,-.963,1.472;-2.5623,.9639,1.4713;-2.2095,-.8183,-1.0727;-4.9686,-.0001,.3332; 0.000000 1.393039 0.000000 2.422524 1.393046 0.000000 2.789904 2.404961 1.392533 0.000000 2.417614 2.780335 2.417613 1.394545 0.000000 1.392541 2.404961 2.789903 2.412526 1.394538 0.000000 1.092520 2.158538 3.410331 3.882293 3.410409 2.162991 0.000000 3.410325 2.158537 1.092519 2.162988 3.410411 3.882291 4.308209 0.000000 3.881645 3.393350 2.151377 1.091751 2.160360 3.404051 4.974004 2.485256 0.000000 3.406420 3.871832 3.406418 2.159563 1.091498 2.159557 4.312061 4.312063 2.490985 0.000000 2.151380 3.393346 3.881644 3.404054 2.160356 1.091751 2.485252 4.974001 4.309033 2.490982 0.000000 2.458576 1.451822 2.458568 3.732133 4.231547 3.732144 2.675949 2.675923 4.607552 5.322975 4.607563 0.000000 3.254527 2.040900 2.574851 3.942595 4.691185 4.414728 3.586565 2.411891 4.657668 5.765244 5.361100 1.020576 0.000000 3.378461 2.579370 3.378148 4.581136 5.080903 4.581379 3.435887 3.435318 5.379073 6.128873 5.379435 1.622784 2.167505 0.000000 3.197563 2.882582 3.858690 4.840227 5.041517 4.333834 3.030645 4.181030 5.727111 6.029696 4.949951 2.302698 3.126120 1.180000 0.000000 3.859090 2.882597 3.197120 4.333501 5.041543 4.840568 4.181693 3.029771 4.949427 6.029723 5.727606 2.302698 2.573042 1.180000 1.926932 0.000000 2.574725 2.040893 3.254617 4.414788 4.691177 3.942514 2.411666 3.586702 5.361195 5.765236 4.657544 1.020577 1.635776 2.167524 2.573079 3.126134 0.000000 5.303340 4.508404 5.303171 6.621757 7.194878 6.621903 5.107278 5.106947 7.361055 8.266437 7.361283 3.147765 3.202994 2.210000 2.831083 2.831083 3.202994 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:2.5755,-1.2113,-.1936;1.9084,-.0001,-.3625;2.5754,1.2112,-.1938;3.9273,1.2063,.1398;4.6069,.0001,.3072;3.9275,-1.2062,.14;2.0356,-2.1542,-.3076;2.0353,2.154,-.3079;4.4518,2.1546,.2723;5.6661,.0002,.5706;4.4521,-2.1544,.2726;.4877,-.0002,-.6616;.2484,.8175,-1.2234;-.4622,.0003,.6542;-.2414,-.963,1.299;-.2414,.964,1.2983;.2484,-.8183,-1.2229;-2.5827,0,.0318; 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0.000000 1.391652 0.000000 2.423208 1.391654 0.000000 2.790996 2.402717 1.393034 0.000000 2.416570 2.775463 2.416572 1.394137 0.000000 1.393035 2.402719 2.790999 2.413793 1.394136 0.000000 1.092419 2.158278 3.410695 3.883304 3.409698 2.163599 0.000000 3.410692 2.158277 1.092418 2.163601 3.409701 3.883306 4.308112 0.000000 3.882507 3.391454 2.152080 1.091523 2.160349 3.404888 4.974782 2.486639 0.000000 3.405239 3.866970 3.405240 2.158347 1.091509 2.158346 4.311292 4.311295 2.489984 0.000000 2.152082 3.391455 3.882509 3.404888 2.160349 1.091523 2.486636 4.974783 4.309334 2.489984 0.000000 2.454084 1.449941 2.454079 3.727833 4.224914 3.727839 2.672467 2.672453 4.603760 5.316388 4.603767 0.000000 3.259866 2.050368 2.583831 3.951210 4.696735 4.421230 3.589024 2.420245 4.666807 5.770627 5.366990 1.022995 0.000000 3.374368 2.580387 3.374140 4.578201 5.076469 4.578369 3.432555 3.432149 5.376231 6.124913 5.376485 1.630458 2.172688 0.000000 3.171267 2.884582 3.880093 4.862087 5.046851 4.319852 2.979886 4.214939 5.757879 6.037002 4.925910 2.301357 3.134315 1.211685 0.000000 3.880408 2.884617 3.170975 4.319661 5.046908 4.862357 4.215428 2.979276 4.925580 6.037062 5.758258 2.301361 2.541524 1.211685 2.063519 0.000000 2.583732 2.050364 3.259935 4.421276 4.696728 3.951146 2.420065 3.589135 5.367062 5.770620 4.666710 1.022994 1.630493 2.172681 2.541533 3.134312 0.000000 5.269889 4.469260 5.269805 6.601521 7.177220 6.601588 5.070232 5.070071 7.345090 8.254809 7.345197 3.084786 3.092853 2.261372 2.915961 2.915956 3.092819 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:2.5556,-1.2116,-.1762;1.887,-.0001,-.3237;2.5555,1.2116,-.1763;3.9198,1.2069,.1048;4.6037,.0001,.2442;3.9199,-1.2069,.1049;2.0114,-2.1541,-.2714;2.0113,2.154,-.2716;4.4491,2.1547,.2187;5.6726,.0001,.4653;4.4493,-2.1546,.2189;.4589,-.0001,-.5746;.187,.815,-1.1298;-.4441,.0002,.7829;-.2061,-1.0314,1.3723;-.2062,1.0321,1.3717;.187,-.8155,-1.1294;-2.5697,0,.0112; 4.4495911 0.2896296 0.2782759 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= 193 193 193 193 193 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 18 MxSgA2= 18. 1 2.66856018e+00 -3.89504910e-04 -1.20759710e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 7 1 5 1 1 1 53 -0.001928610 0.000781687 0.000260329 0.001961990 0.000003249 0.001315819 -0.001932931 -0.000783415 0.000263243 0.000916531 -0.000007484 -0.000127509 -0.001090180 0.000002186 -0.000281342 0.000911322 0.000004557 -0.000124266 0.000100146 -0.000060980 0.000029830 0.000099999 0.000061242 0.000029279 -0.000130052 -0.000086415 0.000021340 -0.000052388 0.000000017 -0.000015363 -0.000129538 0.000086246 0.000020773 0.000190343 0.000000065 0.001589484 -0.001662029 0.000815695 -0.001620664 0.001016584 -0.000000860 0.002004921 0.005162763 -0.016927246 0.002400132 0.005161127 0.016929698 0.002387910 -0.001662983 -0.000815766 -0.001618254 -0.006932096 -0.000002475 -0.006535661 0.016929698 0.003765927 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -611.156957674900 -611.156959377840 -0.000001702941 -611.156959483686 -0.000000105846 -611.156959492753 -0.000000009068 -611.156959495477 -0.000000002723 -611.156959495676 -0.000000000199 -611.156959495703 -0.000000000027 -611.156959495706 -0.000000000003 -611.156959496 8 4.233246390216e+02 -2.361430194008e+03 8.239326271791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572784622 LenY= 1572746932 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) PT653.800S 2025-06-18T10:10:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H I -0.003085 0.007969 -0.003081 -0.027036 0.000142 -0.027035 0.027559 0.027570 0.039304 0.036958 0.039302 -0.001117 0.177157 -0.119845 -0.025795 -0.025799 0.177141 -0.300308 -0.00000 -14.55265 -10.38082 -10.33975 -10.33974 -10.33580 -10.33575 -10.33206 -6.90679 -6.86252 -4.92484 -4.91671 -4.91578 -1.95928 -1.95694 -1.95606 -1.94909 -1.94908 -1.09266 -0.97889 -0.87638 -0.86550 -0.74975 -0.74514 -0.72726 -0.66087 -0.65740 -0.63741 -0.60162 -0.56422 -0.55438 -0.54178 -0.49823 -0.47808 -0.46481 -0.46327 -0.40657 -0.36900 -0.36571 -0.34824 -0.30463 -0.29443 0.02628 0.02675 0.09698 0.12106 0.13341 0.13409 0.17269 0.17504 0.18076 0.20966 0.21566 0.22916 0.24223 0.25736 0.27392 0.31794 0.33566 0.33844 0.36780 0.36932 0.38277 0.38469 0.42900 0.44172 0.45574 0.45778 0.46882 0.48815 0.50352 0.51106 0.51896 0.52296 0.54253 0.54668 0.55255 0.55714 0.56670 0.58496 0.59134 0.60953 0.63201 0.64717 0.66106 0.68874 0.69335 0.70560 0.71892 0.73001 0.74226 0.74521 0.75603 0.77474 0.77582 0.78123 0.79796 0.81135 0.81532 0.82981 0.86870 0.89589 0.91277 0.97697 0.97834 1.00541 1.03888 1.10283 1.12505 1.14144 1.25114 1.26511 1.29292 1.29625 1.31933 1.33083 1.34668 1.35240 1.36321 1.43454 1.50747 1.52770 1.56736 1.57235 1.57395 1.71724 1.72992 1.74047 1.79729 1.79833 1.80424 1.81063 1.81670 1.83038 1.83859 1.84053 1.88064 1.89583 1.93167 1.94887 1.98395 2.01674 2.03075 2.04013 2.05512 2.07086 2.13130 2.15100 2.16590 2.19457 2.19695 2.20882 2.25565 2.29642 2.34515 2.35812 2.36555 2.36982 2.40119 2.43991 2.58100 2.58694 2.61311 2.66021 2.66716 2.68340 2.70939 2.78315 2.78516 2.82114 2.89754 2.92721 2.96208 3.00971 3.06220 3.18770 3.24336 3.28392 3.47927 3.71338 18.86337 18.87655 19.09027 56.63907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H I -0.005123 0.014520 -0.005123 -0.026273 -0.000507 -0.026273 0.027573 0.027580 0.039008 0.036670 0.039007 -0.011662 0.177260 -0.095626 -0.023651 -0.023654 0.177248 -0.320975 -0.00000 2.61971816e+00 -2.60632064e-04 -1.15365675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6587 -0.0007 -2.9323 7.2757 -73.2503 -70.3030 -78.7434 0.0002 2.0193 -0.0004 0.8486 3.7959 -4.6445 0.0002 2.0193 -0.0004 -39.8477 -0.0046 -12.4167 -20.3742 -0.0005 8.7576 -50.9576 -0.0005 -5.4452 -0.0016 -3261.2598 -328.7525 -169.3739 0.0089 80.7626 0.0024 -0.0024 -0.3952 -0.0021 -606.9564 -677.9769 -91.8385 -0.0037 4.0943 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.1569595 4.09E-9 4.2E-5 0.7179634,2.8221475,-3.5401109,0.000154,1.3750722,-0.0005354 C01 [X(C6H9B1I1N1)] 2.5836261 -0.0002326 -1.2323649 0.000034926 0.000003096 -0.000001249 -0.000147394 0.000000074 -0.000004031 0.000034944 -0.000003239 -0.000001566 -0.000011157 -0.000001242 0.000002392 0.000016493 0.000000031 0.000004493 -0.000011246 0.000001277 0.000002373 -0.000000739 -0.000000943 -0.000000595 -0.000000709 0.000000993 -0.000000607 0.000000055 0.000001390 0.000000427 -0.000001996 -0.000000008 0.000001039 0.000000060 -0.000001392 0.000000425 0.000207799 -0.000000142 -0.000087739 -0.000030093 0.000007490 0.000064460 -0.000043704 -0.000000045 -0.000025920 -0.000018877 0.000036286 -0.000028215 -0.000018826 -0.000036321 -0.000028220 -0.000030024 -0.000007310 0.000064164 0.000020487 0.000000003 0.000038369 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1656,-1.2116,-.1573;-.5072,-.0001,-.2846;.1655,1.2116,-.1575;1.5377,1.207,.0822;2.2255,.0001,.2009;1.5379,-1.2068,.0824;-.3811,-2.1541,-.2359;-.3814,2.154,-.2363;2.0702,2.1548,.18;3.3006,.0002,.3896;2.0705,-2.1545,.1804;-1.9422,-.0002,-.4922;-2.2308,.8149,-1.0389;-2.8037,.0002,.892;-2.5479,-1.0314,1.474;-2.5481,1.0321,1.4733;-2.2307,-.8156,-1.0384;-4.9517,-.0002,.185; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 48 C1[X(C6H9BIN)] 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 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1656,-1.2116,-.1573;-.5072,-.0001,-.2846;.1655,1.2116,-.1575;1.5377,1.207,.0822;2.2255,.0001,.2009;1.5379,-1.2068,.0824;-.3811,-2.1541,-.2359;-.3814,2.154,-.2363;2.0702,2.1548,.18;3.3006,.0002,.3896;2.0705,-2.1545,.1804;-1.9422,-.0002,-.4922;-2.2308,.8149,-1.0389;-2.8037,.0002,.892;-2.5479,-1.0314,1.474;-2.5481,1.0321,1.4733;-2.2307,-.8156,-1.0384;-4.9517,-.0002,.185; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.3917 1.393 1.0924 1.3917 1.4499 1.393 1.0924 1.3941 1.0915 1.3941 1.0915 1.0915 1.023 1.6305 1.023 1.2117 1.2117 2.2614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.2723 120.1704 120.555 121.0621 119.4391 119.4386 119.2721 120.1702 120.5554 120.2315 119.5433 120.2249 119.9242 120.0378 120.0378 120.2314 119.5433 120.225 110.8354 113.6631 110.8351 107.7259 105.6742 107.7255 107.2193 107.2195 103.6779 116.7521 110.5185 110.5182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 18 -0.9144 -178.0758 178.5328 1.3714 0.3769 -179.8374 -179.0682 0.7176 0.9147 -178.5324 178.076 -1.371 -149.8883 88.6158 -32.8794 32.9038 -88.5921 149.9127 -0.3773 179.8372 179.0676 -0.7179 -0.1454 -179.9447 179.6387 -0.1607 0.1456 -179.6387 179.9449 0.1606 -63.0561 63.0598 -179.9983 173.7306 -60.1535 56.7884 60.1565 -173.7277 -56.7857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00247 0.01796 0.01798 0.01887 0.02080 0.02383 0.02592 0.02790 0.03033 0.03041 0.03233 0.03357 0.04262 0.04488 0.06166 0.08713 0.09223 0.11078 0.11492 0.11647 0.11705 0.12251 0.12545 0.14163 0.14254 0.18134 0.18536 0.19130 0.19700 0.21609 0.21805 0.23535 0.23683 0.30302 0.35759 0.36274 0.36515 0.36613 0.36713 0.36809 0.43575 0.44601 0.44631 0.44762 0.49933 0.50140 0.53592 Angle between quadratic step and forces= 37.11 degrees. 1 2 0.00030139 0.00000011 0.00000011 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.62984 2.63245 2.06437 2.62984 2.73999 2.63245 2.06437 2.63454 2.06268 2.63454 2.06265 2.06268 1.93318 3.08112 1.93318 2.28975 2.28975 4.27337 2.08169 2.09737 2.10408 2.11293 2.08461 2.08460 2.08169 2.09737 2.10409 2.09844 2.08642 2.09832 2.09307 2.09505 2.09505 2.09843 2.08642 2.09832 1.93444 1.98379 1.93444 1.88017 1.84436 1.88016 1.87133 1.87133 1.80952 2.03771 1.92891 1.92891 -0.01596 -3.10801 3.11598 0.02394 0.00658 -3.13875 -3.12533 0.01252 0.01596 -3.11598 3.10801 -0.02393 -2.61604 1.54664 -0.57385 0.57428 -1.54622 2.61647 -0.00659 3.13875 3.12532 -0.01253 -0.00254 -3.14063 3.13529 -0.00280 0.00254 -3.13529 3.14063 0.00280 -1.10054 1.10060 -3.14156 3.03217 -1.04988 0.99115 1.04993 -3.03212 -0.99110 0.00002 -0.00000 0.00000 0.00002 -0.00009 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00005 -0.00001 -0.00001 0.00010 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00005 -0.00042 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00022 -0.00006 -0.00019 -0.00019 -0.00051 0.00010 -0.00005 -0.00005 -0.00018 0.00008 0.00009 0.00010 -0.00004 -0.00006 0.00003 -0.00003 0.00001 -0.00007 0.00004 0.00004 0.00003 -0.00003 0.00000 0.00044 0.00008 0.00044 -0.00076 0.00053 -0.00075 -0.00009 -0.00009 0.00057 0.00004 -0.00018 -0.00017 0.00016 0.00014 0.00010 0.00008 -0.00006 -0.00004 -0.00000 0.00002 -0.00017 -0.00011 -0.00014 -0.00009 -0.00080 -0.00019 0.00040 -0.00082 -0.00021 0.00038 0.00007 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00006 -0.00003 -0.00005 -0.00012 -0.00008 0.00007 0.00001 0.00004 0.00005 -0.00002 0.00001 0.00005 -0.00042 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00022 -0.00006 -0.00019 -0.00019 -0.00051 0.00010 -0.00005 -0.00005 -0.00018 0.00008 0.00009 0.00010 -0.00004 -0.00006 0.00003 -0.00003 0.00001 -0.00007 0.00004 0.00004 0.00003 -0.00003 0.00000 0.00044 0.00009 0.00044 -0.00076 0.00053 -0.00075 -0.00009 -0.00009 0.00057 0.00004 -0.00018 -0.00017 0.00016 0.00014 0.00010 0.00008 -0.00006 -0.00004 -0.00000 0.00002 -0.00017 -0.00011 -0.00014 -0.00009 -0.00080 -0.00019 0.00040 -0.00082 -0.00021 0.00038 0.00007 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00006 -0.00003 -0.00005 -0.00012 -0.00008 0.00007 0.00001 0.00004 2.62989 2.63243 2.06438 2.62989 2.73957 2.63243 2.06438 2.63454 2.06268 2.63454 2.06264 2.06268 1.93312 3.08134 1.93312 2.28956 2.28956 4.27287 2.08179 2.09732 2.10403 2.11276 2.08469 2.08469 2.08179 2.09732 2.10403 2.09846 2.08639 2.09833 2.09300 2.09509 2.09509 2.09846 2.08639 2.09833 1.93488 1.98388 1.93488 1.87941 1.84489 1.87941 1.87124 1.87124 1.81009 2.03775 1.92874 1.92874 -0.01580 -3.10787 3.11609 0.02401 0.00652 -3.13879 -3.12533 0.01254 0.01580 -3.11609 3.10787 -0.02401 -2.61684 1.54644 -0.57345 0.57346 -1.54644 2.61685 -0.00652 3.13879 3.12533 -0.01254 -0.00250 -3.14062 3.13534 -0.00277 0.00250 -3.13534 3.14062 0.00277 -1.10053 1.10054 -3.14159 3.03212 -1.05000 0.99106 1.05000 -3.03211 -0.99106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000022 0.001485 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.805609e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.3917 1.393 1.0924 1.3917 1.4499 1.393 1.0924 1.3941 1.0915 1.3941 1.0915 1.0915 1.023 1.6305 1.023 1.2117 1.2117 2.2614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.2723 120.1704 120.555 121.0621 119.4391 119.4386 119.2721 120.1702 120.5554 120.2315 119.5433 120.2249 119.9242 120.0378 120.0378 120.2314 119.5433 120.225 110.8354 113.6631 110.8351 107.7259 105.6742 107.7255 107.2193 107.2195 103.6779 116.7521 110.5185 110.5182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 -0.9144 -178.0758 178.5328 1.3714 0.3769 -179.8374 -179.0682 0.7176 0.9147 -178.5324 178.076 -1.371 -149.8883 88.6158 -32.8794 32.9038 -88.5921 149.9127 -0.3773 179.8372 179.0676 -0.7179 -0.1454 -179.9447 179.6387 -0.1607 0.1456 -179.6387 179.9449 0.1606 -63.0561 63.0598 -179.9983 173.7306 -60.1535 56.7884 60.1565 -173.7277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 193 A 183 A 183 330 193 41 41 503.0266526168 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106843048 0.000000 1.391652 0.000000 2.423208 1.391654 0.000000 2.790996 2.402717 1.393034 0.000000 2.416570 2.775463 2.416572 1.394137 0.000000 1.393035 2.402719 2.790999 2.413793 1.394136 0.000000 1.092419 2.158278 3.410695 3.883304 3.409698 2.163599 0.000000 3.410692 2.158277 1.092418 2.163601 3.409701 3.883306 4.308112 0.000000 3.882507 3.391454 2.152080 1.091523 2.160349 3.404888 4.974782 2.486639 0.000000 3.405239 3.866970 3.405240 2.158347 1.091509 2.158346 4.311292 4.311295 2.489984 0.000000 2.152082 3.391455 3.882509 3.404888 2.160349 1.091523 2.486636 4.974783 4.309334 2.489984 0.000000 2.454084 1.449941 2.454079 3.727833 4.224914 3.727839 2.672467 2.672453 4.603760 5.316388 4.603767 0.000000 3.259866 2.050368 2.583831 3.951210 4.696735 4.421230 3.589024 2.420245 4.666807 5.770627 5.366990 1.022995 0.000000 3.374368 2.580387 3.374140 4.578201 5.076469 4.578369 3.432555 3.432149 5.376231 6.124913 5.376485 1.630458 2.172688 0.000000 3.171267 2.884582 3.880093 4.862087 5.046851 4.319852 2.979886 4.214939 5.757879 6.037002 4.925910 2.301357 3.134315 1.211685 0.000000 3.880408 2.884617 3.170975 4.319661 5.046908 4.862357 4.215428 2.979276 4.925580 6.037062 5.758258 2.301361 2.541524 1.211685 2.063519 0.000000 2.583732 2.050364 3.259935 4.421276 4.696728 3.951146 2.420065 3.589135 5.367062 5.770620 4.666710 1.022994 1.630493 2.172681 2.541533 3.134312 0.000000 5.269889 4.469260 5.269805 6.601521 7.177220 6.601588 5.070232 5.070071 7.345090 8.254809 7.345197 3.084786 3.092853 2.261372 2.915961 2.915956 3.092819 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:2.5556,-1.2116,-.1762;1.887,-.0001,-.3237;2.5555,1.2116,-.1763;3.9198,1.2069,.1048;4.6037,.0001,.2442;3.9199,-1.2069,.1049;2.0114,-2.1541,-.2714;2.0113,2.154,-.2716;4.4491,2.1547,.2187;5.6726,.0001,.4653;4.4493,-2.1546,.2189;.4589,-.0001,-.5746;.187,.815,-1.1298;-.4441,.0002,.7829;-.2061,-1.0314,1.3723;-.2062,1.0321,1.3717;.187,-.8155,-1.1294;-2.5697,0,.0112; 4.4495911 0.2896296 0.2782759 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= 192 192 192 192 192 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -611.156959495710 -611.156959496 1 4.233246390775e+02 -2.361430193877e+03 8.239326269920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572784622 LenY= 1572746932 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 5365 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=298829680. 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= 16836 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.02D-14 1.75D-09 XBig12= 7.30D+01 3.75D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.02D-14 1.75D-09 XBig12= 5.34D+00 5.20D-01. 54 vectors produced by pass 2 Test12= 1.02D-14 1.75D-09 XBig12= 8.65D-02 4.69D-02. 54 vectors produced by pass 3 Test12= 1.02D-14 1.75D-09 XBig12= 1.14D-03 6.15D-03. 54 vectors produced by pass 4 Test12= 1.02D-14 1.75D-09 XBig12= 8.94D-06 6.02D-04. 54 vectors produced by pass 5 Test12= 1.02D-14 1.75D-09 XBig12= 5.66D-08 4.27D-05. 46 vectors produced by pass 6 Test12= 1.02D-14 1.75D-09 XBig12= 2.54D-10 2.30D-06. 13 vectors produced by pass 7 Test12= 1.02D-14 1.75D-09 XBig12= 1.13D-12 1.48D-07. 3 vectors produced by pass 8 Test12= 1.02D-14 1.75D-09 XBig12= 4.87D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 386 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.527 0.002 101.847 13.612 -0.001 66.514 152.933 0.002 126.777 16.653 -0.001 82.085 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT601.200S 2025-06-18T10:10:58.000 -14.55265 -10.38082 -10.33975 -10.33974 -10.33580 -10.33575 -10.33206 -6.90679 -6.86252 -4.92484 -4.91671 -4.91578 -1.95928 -1.95694 -1.95606 -1.94909 -1.94908 -1.09266 -0.97889 -0.87638 -0.86550 -0.74975 -0.74514 -0.72726 -0.66087 -0.65740 -0.63741 -0.60162 -0.56422 -0.55438 -0.54178 -0.49823 -0.47808 -0.46481 -0.46327 -0.40657 -0.36900 -0.36571 -0.34824 -0.30463 -0.29443 0.02628 0.02675 0.09698 0.12106 0.13341 0.13409 0.17269 0.17504 0.18076 0.20966 0.21566 0.22916 0.24223 0.25736 0.27392 0.31794 0.33566 0.33844 0.36780 0.36932 0.38277 0.38469 0.42900 0.44172 0.45574 0.45778 0.46882 0.48815 0.50352 0.51106 0.51896 0.52296 0.54253 0.54668 0.55255 0.55714 0.56670 0.58496 0.59134 0.60953 0.63201 0.64717 0.66106 0.68874 0.69335 0.70560 0.71892 0.73001 0.74226 0.74521 0.75603 0.77474 0.77582 0.78123 0.79796 0.81135 0.81532 0.82981 0.86870 0.89589 0.91277 0.97697 0.97834 1.00541 1.03888 1.10283 1.12505 1.14144 1.25114 1.26511 1.29292 1.29625 1.31933 1.33083 1.34668 1.35240 1.36321 1.43454 1.50747 1.52770 1.56736 1.57235 1.57395 1.71724 1.72992 1.74047 1.79729 1.79833 1.80424 1.81063 1.81670 1.83038 1.83859 1.84053 1.88064 1.89583 1.93167 1.94887 1.98395 2.01674 2.03075 2.04013 2.05512 2.07086 2.13130 2.15100 2.16590 2.19457 2.19695 2.20882 2.25565 2.29642 2.34515 2.35812 2.36555 2.36982 2.40119 2.43991 2.58100 2.58694 2.61311 2.66021 2.66716 2.68340 2.70939 2.78315 2.78516 2.82114 2.89754 2.92721 2.96208 3.00971 3.06220 3.18770 3.24336 3.28392 3.47927 3.71338 18.86337 18.87655 19.09027 56.63907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H I -0.005123 0.014520 -0.005123 -0.026273 -0.000507 -0.026273 0.027573 0.027580 0.039008 0.036670 0.039007 -0.011662 0.177260 -0.095626 -0.023651 -0.023654 0.177248 -0.320975 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 18 C C C C C C N B I 0.022451 0.014520 0.022457 0.012735 0.036163 0.012734 0.342846 -0.142931 -0.320975 -0.00000 2.61971794e+00 -2.60624950e-04 -1.15365695e+00 1.56527023e+02 1.98485357e-03 1.01847021e+02 1.36116645e+01 -7.59505571e-04 6.65143515e+01 -0.4348 -0.0005 -0.0002 0.0002 2.8248 5.2062 37.6688 48.7120 81.4230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5884 48.6919 81.4230 145.1478 261.7633 374.2471 421.2339 482.3436 517.0285 591.6646 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AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1656,-1.2116,-.1573;-.5072,-.0001,-.2846;.1655,1.2116,-.1575;1.5377,1.207,.0822;2.2255,.0001,.2009;1.5379,-1.2068,.0824;-.3811,-2.1541,-.2359;-.3814,2.154,-.2363;2.0702,2.1548,.18;3.3006,.0002,.3896;2.0705,-2.1545,.1804;-1.9422,-.0002,-.4922;-2.2308,.8149,-1.0389;-2.8037,.0002,.892;-2.5479,-1.0314,1.474;-2.5481,1.0321,1.4733;-2.2307,-.8156,-1.0384;-4.9517,-.0002,.185; Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 C1[X(C6H9BIN)] 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 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1656,-1.2116,-.1573;-.5072,-.0001,-.2846;.1655,1.2116,-.1575;1.5377,1.207,.0822;2.2255,.0001,.2009;1.5379,-1.2068,.0824;-.3811,-2.1541,-.2359;-.3814,2.154,-.2363;2.0702,2.1548,.18;3.3006,.0002,.3896;2.0705,-2.1545,.1804;-1.9422,-.0002,-.4922;-2.2308,.8149,-1.0389;-2.8037,.0002,.892;-2.5479,-1.0314,1.474;-2.5481,1.0321,1.4733;-2.2307,-.8156,-1.0384;-4.9517,-.0002,.185; chk=NH2Ph_BH2_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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 424 A 424 670 482 41 41 503.0266526168 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106843048 0.000000 1.391652 0.000000 2.423208 1.391654 0.000000 2.790996 2.402717 1.393034 0.000000 2.416570 2.775463 2.416572 1.394137 0.000000 1.393035 2.402719 2.790999 2.413793 1.394136 0.000000 1.092419 2.158278 3.410695 3.883304 3.409698 2.163599 0.000000 3.410692 2.158277 1.092418 2.163601 3.409701 3.883306 4.308112 0.000000 3.882507 3.391454 2.152080 1.091523 2.160349 3.404888 4.974782 2.486639 0.000000 3.405239 3.866970 3.405240 2.158347 1.091509 2.158346 4.311292 4.311295 2.489984 0.000000 2.152082 3.391455 3.882509 3.404888 2.160349 1.091523 2.486636 4.974783 4.309334 2.489984 0.000000 2.454084 1.449941 2.454079 3.727833 4.224914 3.727839 2.672467 2.672453 4.603760 5.316388 4.603767 0.000000 3.259866 2.050368 2.583831 3.951210 4.696735 4.421230 3.589024 2.420245 4.666807 5.770627 5.366990 1.022995 0.000000 3.374368 2.580387 3.374140 4.578201 5.076469 4.578369 3.432555 3.432149 5.376231 6.124913 5.376485 1.630458 2.172688 0.000000 3.171267 2.884582 3.880093 4.862087 5.046851 4.319852 2.979886 4.214939 5.757879 6.037002 4.925910 2.301357 3.134315 1.211685 0.000000 3.880408 2.884617 3.170975 4.319661 5.046908 4.862357 4.215428 2.979276 4.925580 6.037062 5.758258 2.301361 2.541524 1.211685 2.063519 0.000000 2.583732 2.050364 3.259935 4.421276 4.696728 3.951146 2.420065 3.589135 5.367062 5.770620 4.666710 1.022994 1.630493 2.172681 2.541533 3.134312 0.000000 5.269889 4.469260 5.269805 6.601521 7.177220 6.601588 5.070232 5.070071 7.345090 8.254809 7.345197 3.084786 3.092853 2.261372 2.915961 2.915956 3.092819 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78637 AuxInfo=1/0/N:5,4,6,3,1,2,14,18,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,9.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:2.5556,-1.2116,-.1762;1.887,-.0001,-.3237;2.5555,1.2116,-.1763;3.9198,1.2069,.1048;4.6037,.0001,.2442;3.9199,-1.2069,.1049;2.0114,-2.1541,-.2714;2.0113,2.154,-.2716;4.4491,2.1547,.2187;5.6726,.0001,.4653;4.4493,-2.1546,.2189;.4589,-.0001,-.5746;.187,.815,-1.1298;-.4441,.0002,.7829;-.2061,-1.0314,1.3723;-.2062,1.0321,1.3717;.187,-.8155,-1.1294;-2.5697,0,.0112; 4.4495911 0.2896296 0.2782759 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= 477 476 476 477 477 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -611.339385412548 -611.419294185114 -0.079908772566 -611.502234552964 -0.082940367849 -611.502372830609 -0.000138277646 -611.502399406013 -0.000026575403 -611.502403245528 -0.000003839515 -611.502403469261 -0.000000223733 -611.502403494587 -0.000000025327 -611.502403497733 -0.000000003146 -611.502403498022 -0.000000000288 -611.502403498069 -0.000000000048 -611.502403498 11 4.253830551460e+02 -2.364177727989e+03 8.242763010332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572388956 LenY= 1572156150 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. PT891.800S 2025-06-18T10:12:16.000 -14.53921 -10.36872 -10.32617 -10.32616 -10.32267 -10.32263 -10.31871 -6.91090 -6.85188 -4.92702 -4.92117 -4.92050 -1.96194 -1.96018 -1.95955 -1.95448 -1.95447 -1.09857 -0.98392 -0.88220 -0.87102 -0.75355 -0.74729 -0.73021 -0.65920 -0.65586 -0.63814 -0.60282 -0.56075 -0.55358 -0.53991 -0.49928 -0.47689 -0.46558 -0.46119 -0.41044 -0.36943 -0.36460 -0.34874 -0.31000 -0.30028 0.02269 0.02318 0.07566 0.10658 0.10943 0.11232 0.14355 0.15076 0.15190 0.15852 0.16482 0.17763 0.18322 0.20712 0.22026 0.22378 0.22414 0.22438 0.24302 0.25145 0.26928 0.27413 0.27547 0.28585 0.28983 0.29427 0.29748 0.30098 0.31330 0.32835 0.33405 0.34070 0.34907 0.35499 0.35679 0.38060 0.39911 0.40695 0.40846 0.41021 0.41910 0.44361 0.44510 0.45521 0.46512 0.47515 0.47831 0.48056 0.49584 0.51530 0.51757 0.52587 0.52938 0.53653 0.54861 0.55274 0.55424 0.56769 0.57753 0.59783 0.60554 0.61908 0.63967 0.66543 0.69140 0.69589 0.69888 0.71325 0.71948 0.72468 0.73839 0.75096 0.75820 0.77336 0.80014 0.80203 0.80480 0.81666 0.82050 0.82834 0.85881 0.87829 0.88885 0.92727 0.92788 0.94136 0.94895 0.95768 0.97959 0.99438 1.00028 1.00594 1.01808 1.02663 1.02755 1.04233 1.07051 1.07433 1.08316 1.10362 1.10593 1.11791 1.11896 1.14577 1.15053 1.16774 1.18174 1.20504 1.20714 1.22012 1.22027 1.25327 1.25485 1.26513 1.27586 1.29163 1.29545 1.31855 1.32207 1.33870 1.34449 1.35413 1.36344 1.37315 1.38075 1.39424 1.40313 1.41225 1.41552 1.44832 1.45785 1.46116 1.47071 1.48565 1.50710 1.51147 1.51446 1.53002 1.53027 1.54910 1.55621 1.56939 1.59191 1.59794 1.60761 1.60978 1.63003 1.64427 1.67126 1.67612 1.70124 1.72325 1.72468 1.75151 1.76018 1.76385 1.78702 1.80990 1.83737 1.87523 1.90988 1.91246 1.97675 1.98186 2.02541 2.02723 2.04393 2.04749 2.07012 2.08818 2.09575 2.10498 2.14871 2.16937 2.18723 2.19198 2.22478 2.24215 2.27096 2.28345 2.33153 2.34881 2.34964 2.37879 2.38833 2.41935 2.42631 2.45371 2.45809 2.48518 2.52988 2.55644 2.61495 2.63357 2.66022 2.70020 2.73157 2.73569 2.76664 2.76940 2.80695 2.81381 2.81905 2.84937 2.85258 2.86861 2.87735 2.91463 2.95258 2.97784 2.99005 3.00380 3.04556 3.04602 3.06549 3.06713 3.09069 3.09698 3.10040 3.11293 3.12675 3.14372 3.16030 3.17400 3.18421 3.18521 3.20431 3.20602 3.20724 3.22284 3.22768 3.23750 3.23987 3.26350 3.28861 3.30181 3.30318 3.33194 3.33718 3.35686 3.36207 3.36931 3.38813 3.39697 3.41674 3.42089 3.43315 3.43618 3.45413 3.48376 3.48611 3.49651 3.52969 3.53931 3.54595 3.55210 3.56655 3.57108 3.58946 3.61804 3.62609 3.63319 3.64576 3.67852 3.72550 3.75215 3.76839 3.79631 3.81344 3.82380 3.82419 3.82587 3.83581 3.86133 3.87492 3.88480 3.89793 3.90057 3.91877 3.92862 3.94932 3.96370 3.97545 4.00155 4.00846 4.04081 4.06791 4.09852 4.10682 4.12997 4.14015 4.15755 4.17135 4.19800 4.20442 4.22924 4.24549 4.25414 4.26582 4.27893 4.29112 4.30074 4.30498 4.31205 4.34321 4.34691 4.35564 4.36857 4.38455 4.39632 4.40992 4.42663 4.52785 4.52878 4.56389 4.57347 4.58644 4.61469 4.62378 4.64212 4.64891 4.65890 4.70182 4.71089 4.73124 4.76277 4.78501 4.79861 4.80128 4.80956 4.81033 4.84763 4.86234 4.88255 4.93656 4.96126 4.96449 5.00272 5.02237 5.02702 5.08304 5.14591 5.16545 5.21410 5.22545 5.28855 5.33161 5.33552 5.40272 5.40455 5.41333 5.46175 5.47032 5.47266 5.64219 5.65780 5.67083 5.70755 5.78993 5.85521 5.90129 5.90861 6.06912 6.17702 6.18913 6.25018 6.26039 6.58261 6.61079 6.80715 15.34093 22.76618 23.13693 23.25015 23.26055 23.32895 24.06816 32.94617 34.83421 34.85009 35.04317 42.99370 119.78415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H I -0.186019 0.157859 -0.186044 -0.083223 -0.132432 -0.083219 0.117489 0.117505 0.128118 0.127873 0.128118 0.067787 0.154458 -0.283230 0.025419 0.025417 0.154455 -0.250331 -0.00000 6.5123 -0.0006 -2.6561 7.0331 -73.6007 -70.6516 -79.3350 0.0002 1.7805 -0.0004 0.9284 3.8775 -4.8059 0.0002 1.7805 -0.0004 -38.6196 -0.0045 -11.6005 -19.2763 -0.0002 10.4563 -50.9327 -0.0003 -5.2804 -0.0017 -3279.7323 -333.9595 -176.6934 0.0084 82.2936 0.0021 -0.0026 -2.0300 -0.0019 -611.3871 -686.7499 -95.0530 -0.0038 4.1037 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2025-06-18T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-611.5024035 RMSD=9.703e-09 Dipole=2.529356,-0.0002025,-1.1220011 Quadrupole=0.7663684,2.8828351,-3.6492035,0.0000896,1.1924817,-0.0005451 PG=C01 [X(C6H9B1I1N1)] 0 0.1656262891 -1.2116381525 -0.157271654 0 -0.5071626317 -0.0000899434 -0.284558709 0 0.1654675178 1.211570249 -0.1574836679 0 1.5377169247 1.2069721886 0.0822099893 0 2.2255164386 0.0001308238 0.200890443 0 1.5378755827 -1.2068206497 0.0824261167 0 -0.3810814582 -2.1541341632 -0.2359496037 0 -0.3813684355 2.1539776461 -0.2363209208 0 2.0701764185 2.1547859739 0.1799748649 0 3.3005877896 0.0002181776 0.3896053881 0 2.0704577746 -2.1545480395 0.1803595818 0 -1.9421571006 -0.0001955269 -0.4922135945 0 -2.2307584229 0.8148786613 -1.0389146967 0 -2.8036824873 0.0001810387 0.8920427971 0 -2.547944288 -1.0313847256 1.473979376 0 -2.5480679365 1.0321340978 1.4733474371 0 -2.2307042302 -0.8156137764 -1.038428479 0 -4.9516857948 -0.0001566895 0.1850175916