Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 16-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 28 29 168 (5D, 7F) def2SVP 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] C1[X(C6H14N)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 86.07090000000001 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.657,.6019,0;-.167,-.7841,0;.903,-.7841,.0019;-.1691,1.2941,1.2016;-.5258,2.3029,1.2016;-.5274,.7891,2.0743;-.1648,1.2956,-1.1989;-.5198,.7918,-2.0735;.9052,1.2956,-1.1969;-.678,-1.5092,-1.2588;-.0143,-1.3164,-2.0757;-.7178,-2.5621,-1.0725;-1.657,-1.1529,-1.5029;1.3708,1.294,1.2044;1.726,1.8837,2.0236;1.7273,.2903,1.3064;1.7292,1.7081,.2851;-.6781,2.7475,-1.1989;.034,3.3776,-.708;-.8116,3.0786,-2.2076;-1.6132,2.7952,-.6811; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=A1.log chk=A1.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.47 1.47 1.47 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 4 1 1 3 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 10 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4 4 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 3 10 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -60.0001 179.9999 59.9999 -60.0001 179.9999 -60.0001 59.9999 59.9999 179.9999 -60.0001 60.0 -60.0 180.0 180.0 60.0 -60.0 85.2087 -154.7913 -34.7913 -34.7913 85.2087 -154.7913 174.195 -65.805 54.195 54.195 174.195 -65.805 -65.805 54.195 174.195 90.994 -149.006 -29.006 -149.006 -29.006 90.994 -29.006 90.994 -149.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 168 A 273 175 334.7544568982 21 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 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00248 0.00300 0.00364 0.00615 0.00767 0.00903 0.01230 0.03922 0.04169 0.05194 0.05319 0.05393 0.05491 0.05516 0.05572 0.06493 0.06936 0.09713 0.09924 0.12925 0.13110 0.13624 0.15267 0.15597 0.15655 0.15928 0.15995 0.16007 0.16044 0.16142 0.16248 0.21243 0.21956 0.23157 0.24507 0.27168 0.28529 0.29666 0.30372 0.33908 0.36733 0.36793 0.37090 0.37152 0.37205 0.37225 0.37231 0.37232 0.37246 0.37284 0.37311 0.37451 0.37677 0.40758 0.44870 0.55529 -3.74012611e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.63428 2.74945 2.75074 2.06941 2.82271 2.08040 2.08050 2.88648 2.07643 2.09859 2.87643 2.08625 2.07746 2.09836 2.07890 2.08017 2.08076 2.07861 2.07757 2.08009 2.01888 2.06430 2.03979 1.97972 2.11726 2.05956 1.90464 1.87201 2.00104 1.84886 1.91737 1.91337 1.88014 1.93945 1.98762 1.84971 1.89113 1.90979 1.97661 1.91074 1.97527 1.86840 1.85851 1.86814 1.92894 1.92830 1.94747 1.89164 1.87927 1.88636 1.96431 1.91136 1.93386 1.87350 1.88964 1.88873 0.55240 -3.11971 3.09875 -0.57336 -2.70799 -0.71257 1.41635 1.02027 3.01569 -1.13858 0.77168 -1.24729 2.86960 -2.97220 1.29201 -0.87429 1.14442 -3.05533 -0.97309 -2.55086 -0.46743 1.61482 -3.08407 -0.99051 1.10856 1.04708 3.14064 -1.04348 -0.97781 1.11575 -3.06837 1.20174 -2.99905 -0.91685 -2.98972 -0.90733 1.17487 -0.98045 1.10194 -3.09904 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00007 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 0.00025 0.00011 0.00027 0.00004 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 -0.00009 -0.00007 -0.00005 0.00008 0.00010 0.00012 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00004 0.00005 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00007 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00003 -0.00002 0.00008 -0.00020 -0.00010 -0.00012 -0.00013 -0.00013 0.00006 0.00005 0.00005 0.00008 0.00008 0.00008 -0.00010 -0.00009 -0.00010 0.00005 0.00001 -0.00005 0.00016 0.00011 0.00006 0.00011 0.00009 0.00010 0.00013 0.00011 0.00012 0.00010 0.00009 0.00010 0.00001 0.00001 0.00004 -0.00001 -0.00000 0.00002 0.00003 0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00004 0.00005 0.00004 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00007 0.00033 -0.00009 0.00016 -0.00008 -0.00009 -0.00009 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00017 -0.00018 -0.00017 -0.00003 -0.00006 -0.00010 0.00024 0.00021 0.00018 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00004 0.00004 0.00005 2.63428 2.74946 2.75073 2.06940 2.82272 2.08040 2.08050 2.88646 2.07643 2.09859 2.87643 2.08624 2.07748 2.09835 2.07890 2.08018 2.08076 2.07862 2.07757 2.08009 2.01886 2.06428 2.03974 1.97977 2.11731 2.05960 1.90464 1.87202 2.00103 1.84886 1.91738 1.91337 1.88015 1.93945 1.98758 1.84972 1.89115 1.90981 1.97661 1.91072 1.97527 1.86838 1.85855 1.86812 1.92894 1.92829 1.94749 1.89164 1.87927 1.88637 1.96432 1.91138 1.93383 1.87349 1.88964 1.88874 0.55247 -3.11938 3.09865 -0.57320 -2.70807 -0.71265 1.41626 1.02033 3.01575 -1.13852 0.77167 -1.24731 2.86958 -2.97237 1.29184 -0.87446 1.14439 -3.05539 -0.97318 -2.55062 -0.46722 1.61499 -3.08400 -0.99045 1.10863 1.04715 3.14070 -1.04341 -0.97774 1.11581 -3.06830 1.20176 -2.99903 -0.91681 -2.98971 -0.90731 1.17490 -0.98041 1.10198 -3.09899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000536 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.088167e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.394 1.4549 1.4556 1.0951 1.4937 1.1009 1.101 1.5275 1.0988 1.1105 1.5221 1.104 1.0993 1.1104 1.1001 1.1008 1.1011 1.1 1.0994 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 4 1 1 3 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 10 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 115.6735 118.2754 116.8715 113.4299 121.31 118.0042 109.1278 107.2585 114.6513 105.9319 109.8569 109.628 107.7244 111.1225 113.8822 105.9808 108.3539 109.4231 113.2514 109.4773 113.1744 107.0512 106.4848 107.0367 110.5203 110.4833 111.5818 108.383 107.6745 108.0806 112.5469 109.5129 110.8021 107.3436 108.2684 108.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 10 3 10 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 31.6503 -178.7462 177.5451 -32.8514 -155.1563 -40.827 81.1511 58.457 172.7863 -65.2357 44.2143 -71.4645 164.4159 -170.2944 74.0268 -50.0929 65.5704 -175.0576 -55.7537 -146.1536 -26.7816 92.5223 -176.7043 -56.752 63.5157 59.9931 179.9453 -59.787 -56.0246 63.9277 -175.8046 68.8549 -171.8331 -52.5315 -171.2983 -51.9863 67.3153 -56.1756 63.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136989052 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.657,.6019,0;-.167,-.784,0;.903,-.7841,.002;-.1691,1.2941,1.2016;-.5258,2.3029,1.2016;-.5274,.7891,2.0743;-.1648,1.2956,-1.1989;-.5198,.7918,-2.0735;.9052,1.2956,-1.1969;-.678,-1.5092,-1.2588;-.0143,-1.3164,-2.0757;-.7178,-2.5621,-1.0725;-1.657,-1.1529,-1.5029;1.3708,1.294,1.2044;1.726,1.8837,2.0236;1.7273,.2903,1.3064;1.7292,1.7081,.2851;-.6781,2.7476,-1.1989;.034,3.3776,-.708;-.8116,3.0786,-2.2076;-1.6132,2.7952,-.6811; 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2.9382369 2.0533825 1.3821868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.384,.5982,-.0643;-.2459,-.7878,-.121;-.3596,-1.2768,.8522;.0557,1.2254,1.1727;-.4775,2.1798,1.3026;-.274,.5799,2.0013;-.1985,1.3603,-1.2905;-.7318,.835,-2.0948;.87,1.3781,-1.5929;-.6319,-1.557,-1.3418;-.0033,-1.3259,-2.2194;-.5274,-2.6336,-1.145;-1.6836,-1.3838,-1.6531;1.5626,1.4556,1.2698;1.8258,1.877,2.2512;2.1061,.5069,1.1422;1.9155,2.158,.4988;-.7272,2.7858,-1.2161;-.1372,3.4196,-.5379;-.6852,3.2456,-2.2139;-1.774,2.7971,-.8759; 0.000000 1.394001 0.000000 2.087210 1.095086 0.000000 1.454944 2.411950 2.556640 0.000000 2.092501 3.299491 3.487840 1.100903 0.000000 2.068677 2.524981 2.185216 1.100951 1.757691 0.000000 1.455630 2.446335 3.401777 2.479965 2.733781 3.383981 0.000000 2.073664 2.601089 3.644672 3.383680 3.662726 4.129587 1.098800 0.000000 2.125367 2.846551 3.813028 2.887031 3.292758 3.855458 1.110525 1.764236 0.000000 2.517651 1.493715 2.228560 3.812815 4.580456 3.983872 2.949856 2.509765 3.306616 0.000000 2.914026 2.179903 3.092653 4.244894 4.991911 4.638990 2.848983 2.283767 2.909741 1.103996 0.000000 3.410698 2.129509 2.420302 4.539107 5.400154 4.504445 4.010075 3.602076 4.271612 1.099345 1.771758 0.000000 2.853379 2.183948 2.835696 4.221179 4.784361 4.381569 3.141280 2.454446 3.761997 1.110406 1.774126 1.776756 0.000000 2.510751 3.199598 3.366753 1.527459 2.165062 2.162176 3.108923 4.119448 2.946300 4.551031 4.728954 5.188462 5.209898 0.000000 3.446813 4.125633 4.084137 2.172885 2.509413 2.480808 4.112049 5.149357 3.992520 5.544673 5.795809 6.117002 6.180081 1.100104 0.000000 2.768512 2.967151 3.057045 2.172926 3.082131 2.531492 3.457991 4.317408 3.125382 4.234031 4.371440 4.693539 5.074520 1.100781 1.784868 0.000000 2.835052 3.705855 4.135082 2.186964 2.524494 3.089026 2.882117 3.935134 2.465055 4.866045 4.817441 5.623937 5.488950 1.101090 1.777121 1.782261 0.000000 2.495962 3.768441 4.573607 2.958715 2.602575 3.927278 1.522140 2.139528 2.162040 4.345659 4.293729 5.423471 4.300124 3.632103 4.400754 4.333910 3.212299 0.000000 2.871463 4.229371 4.902872 2.788819 2.244996 3.811853 2.193350 3.075363 2.509044 5.065368 5.036379 6.096033 5.167973 3.164516 3.743294 4.042158 2.622956 1.099955 0.000000 3.423421 4.565203 5.473493 4.012308 3.680267 5.004310 2.154884 2.413957 2.508272 4.881438 4.622015 5.977595 4.768935 4.515764 5.302393 5.153144 3.912115 1.099404 1.771884 0.000000 2.725063 3.969436 4.645861 3.164549 2.609104 3.929947 2.172232 2.534176 3.085163 4.525523 4.683983 5.578444 4.253564 4.187594 4.856342 4.936896 3.988763 1.100737 1.783422 1.782388 0.000000 C6H14N(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1607,-.0771,.3587;-1.3626,-.7538,.1569;-1.442,-1.6817,.733;.9952,-.9152,.6385;1.7386,-.3287,1.2001;.6627,-1.7134,1.32;.079,1.1431,-.3978;-.8435,1.7395,-.3719;.2684,.9193,-1.4689;-2.6223,-.019,-.1663;-2.5912,.4895,-1.1456;-3.4623,-.7276,-.1975;-2.8799,.7578,.5842;1.6476,-1.5337,-.5964;2.4745,-2.1978,-.3039;.913,-2.1238,-1.1654;2.0591,-.7626,-1.2661;1.2156,1.9946,.1501;2.1996,1.5217,.0153;1.2401,2.9584,-.3783;1.0726,2.1939,1.2231; 2.9382369 2.0533825 1.3821868 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 0.7535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C H C H H C H H C H H H C H H H C H H H 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.07913 0.48028 0.00659 0.00392 0.00094 -0.00012 0.05343 -0.00011 -0.00063 -0.01938 0.01545 0.00803 0.00043 0.00206 -0.00015 0.00006 0.00006 0.00152 -0.00007 0.00076 0.00006 25.56581 539.92473 29.43684 4.40396 4.18029 -0.54904 60.06110 -0.49762 -2.83440 -21.78765 69.04543 35.88239 1.94435 2.31704 -0.65336 0.27852 0.28130 1.70553 -0.29604 3.37952 0.27018 9.12252 192.65857 10.50380 1.57144 1.49163 -0.19591 21.43129 -0.17756 -1.01138 -7.77438 24.63713 12.80373 0.69379 0.82678 -0.23313 0.09938 0.10037 0.60858 -0.10563 1.20590 0.09641 8.52784 180.09950 9.81907 1.46900 1.39440 -0.18314 20.03423 -0.16599 -0.94545 -7.26758 23.03108 11.96908 0.64857 0.77288 -0.21794 0.09290 0.09383 0.56890 -0.09875 1.12729 0.09012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.017819 -0.414004 -0.054329 0.019160 0.006806 0.009865 -0.023237 -0.003505 -0.001485 -0.010923 -0.002492 0.018646 -0.002833 0.004773 0.003546 0.003465 0.004332 0.002417 0.003191 -0.000193 0.000805 -0.064548 0.110681 0.005353 -0.007892 -0.003716 -0.005645 0.030134 0.010030 -0.003489 0.016670 0.000339 -0.008652 0.010120 -0.005411 -0.001460 -0.001372 -0.003420 0.002421 -0.000886 0.001942 0.000724 0.082367 0.303323 0.048977 -0.011268 -0.003090 -0.004220 -0.006897 -0.006525 0.004974 -0.005747 0.002153 -0.009994 -0.007287 0.000638 -0.002086 -0.002093 -0.000911 -0.004838 -0.002305 -0.001749 -0.001529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000468 0.161579 -0.009239 0.001810 0.001033 -0.005340 0.026792 0.000588 0.005895 -0.011534 -0.008354 -0.007207 -0.011091 -0.004656 -0.002446 -0.007736 -0.000576 0.008833 0.002313 0.002212 0.003823 -0.088678 -0.193854 -0.025361 0.001738 0.002927 0.009112 -0.016152 0.000596 -0.007718 0.005671 0.004340 0.003775 -0.002567 -0.006259 -0.001555 -0.007486 -0.005024 0.002262 -0.000682 0.000072 0.001495 -0.023750 -0.669366 0.035153 0.000415 0.000047 -0.003445 -0.043865 -0.006035 -0.003791 -0.022551 -0.007396 -0.001289 0.002949 0.002830 0.000592 0.004746 0.000272 0.002235 -0.000377 -0.000812 0.001233 0.6154 0.6585 0.4331 -0.6123 0.7455 -0.2634 -0.4964 -0.1031 0.862 -0.0797 -0.0565 0.1363 -3.075 -2.181 5.256 -1.097 -0.778 1.875 -1.026 -0.727 1.753 1 N 14 0.4166 0.6338 0.6518 0.8902 -0.4298 -0.151 -0.1844 -0.6431 0.7432 -0.4715 -0.4591 0.9306 -63.267 -61.612 124.879 -22.575 -21.985 44.56 -21.104 -20.551 41.655 2 C 13 0.9753 0.0193 0.2202 0.0863 0.8838 -0.4598 -0.2035 0.4674 0.8603 -0.0602 -0.0138 0.0741 -32.141 -7.383 39.524 -11.469 -2.634 14.103 -10.721 -2.463 13.184 3 H 1 -0.0511 -0.0912 0.9945 -0.0718 0.9936 0.0875 0.9961 0.067 0.0574 -0.0114 -0.008 0.0194 -1.529 -1.072 2.601 -0.546 -0.382 0.928 -0.51 -0.357 0.868 4 C 13 -0.2561 0.6363 0.7277 0.1021 0.7664 -0.6342 0.9612 0.0881 0.2612 -0.0041 -0.0036 0.0077 -2.176 -1.93 4.106 -0.777 -0.689 1.465 -0.726 -0.644 1.37 5 H 1 -0.3031 0.4023 0.8639 0.4136 0.8722 -0.2611 0.8585 -0.2782 0.4307 -0.009 -0.0071 0.0162 -4.813 -3.813 8.626 -1.717 -1.36 3.078 -1.605 -1.272 2.877 6 H 1 -0.3917 0.6102 0.6887 0.8631 -0.0156 0.5047 0.3187 0.7921 -0.5206 -0.0366 -0.0332 0.0697 -4.908 -4.45 9.358 -1.751 -1.588 3.339 -1.637 -1.485 3.122 7 C 13 -0.1455 0.309 0.9399 0.9891 0.0223 0.1458 0.0242 0.9508 -0.3089 -0.0086 -0.0034 0.012 -4.589 -1.816 6.405 -1.638 -0.648 2.286 -1.531 -0.606 2.137 8 H 1 0.7397 -0.6294 0.2381 0.3761 0.6801 0.6293 -0.558 -0.3759 0.7398 -0.009 -0.0037 0.0127 -4.794 -1.994 6.787 -1.711 -0.711 2.422 -1.599 -0.665 2.264 9 H 1 0.21 0.5593 0.8019 0.939 0.1132 -0.3249 -0.2725 0.8212 -0.5014 -0.02 -0.0143 0.0343 -2.683 -1.916 4.598 -0.957 -0.684 1.641 -0.895 -0.639 1.534 10 C 13 0.6902 0.7003 0.1824 -0.5327 0.3212 0.783 -0.4897 0.6375 -0.5947 -0.0098 -0.0038 0.0137 -5.24 -2.046 7.286 -1.87 -0.73 2.6 -1.748 -0.682 2.43 11 H 1 0.0708 0.6744 0.735 0.2623 0.6983 -0.666 0.9624 -0.2399 0.1274 -0.0108 -0.0101 0.0209 -5.769 -5.405 11.174 -2.059 -1.929 3.987 -1.924 -1.803 3.727 12 H 1 0.8197 0.4011 0.4089 -0.287 -0.3302 0.8992 -0.4957 0.8545 0.1556 -0.0095 -0.0076 0.0171 -5.09 -4.029 9.119 -1.816 -1.438 3.254 -1.698 -1.344 3.042 13 H 1 0.3221 0.9431 -0.0827 0.5436 -0.1127 0.8317 0.775 -0.3129 -0.549 -0.0072 -0.0038 0.0111 -0.973 -0.515 1.488 -0.347 -0.184 0.531 -0.325 -0.172 0.496 14 C 13 0.395 0.4798 0.7834 0.1762 0.7974 -0.5772 0.9016 -0.3661 -0.2304 -0.0025 -0.0024 0.0049 -1.338 -1.296 2.634 -0.477 -0.462 0.94 -0.446 -0.432 0.879 15 H 1 0.6926 0.4137 0.5909 0.1008 0.7557 -0.6472 0.7143 -0.5078 -0.4817 -0.0075 -0.0065 0.014 -4.025 -3.451 7.476 -1.436 -1.232 2.668 -1.342 -1.151 2.494 16 H 1 0.5202 0.1284 0.8443 -0.0171 0.99 -0.14 0.8539 -0.0584 -0.5172 -0.004 -0.0034 0.0074 -2.116 -1.84 3.956 -0.755 -0.657 1.412 -0.706 -0.614 1.32 17 H 1 0.7095 -0.7044 -0.0194 -0.1183 -0.1462 0.9821 0.6947 0.6946 0.1871 -0.0064 -0.0054 0.0119 -0.861 -0.73 1.591 -0.307 -0.261 0.568 -0.287 -0.244 0.531 18 C 13 0.0511 0.1668 0.9847 -0.423 0.8968 -0.1299 0.9047 0.4099 -0.1164 -0.0024 -0.0019 0.0043 -1.283 -1.025 2.308 -0.458 -0.366 0.824 -0.428 -0.342 0.77 19 H 1 -0.471 0.4041 0.7841 0.7149 -0.3459 0.6077 0.5168 0.8468 -0.126 -0.0022 -0.0012 0.0034 -1.18 -0.641 1.821 -0.421 -0.229 0.65 -0.393 -0.214 0.607 20 H 1 2.67341151e-01 1.32849137e-01 -6.28204840e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.009744574 -0.027399830 0.016165280 -0.036331888 0.034546281 -0.057012376 0.023246857 -0.014519345 0.017986708 0.029399946 -0.014681360 -0.023085023 -0.009567174 0.017377597 0.002977530 -0.010278178 -0.008765906 0.016293297 -0.033964962 0.020476253 0.016459806 -0.005761125 -0.009176287 -0.014392687 0.021784928 -0.002170842 -0.010351892 0.006114714 0.007323497 0.043638054 0.013571201 0.000435723 -0.017770938 -0.000340985 -0.022630857 -0.000480586 -0.019720618 0.004739610 -0.005448020 -0.025568681 0.007598894 0.014152466 0.010223788 0.010809888 0.015330101 0.011413836 -0.014796858 0.004095868 0.012410904 0.008940700 -0.011068929 0.013759382 -0.026112414 -0.005472378 0.010796372 0.016343541 0.008728653 -0.002005284 0.009586634 -0.018308622 -0.018927607 0.002075082 0.007563689 0.057012376 0.018220516 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7537 0.7541 0.7542 0.7542 0.7541 0.7542 0.7542 0.7542 0.7542 0.7541 0.7539 0.7539 0.7540 0.7539 0.7539 0.7539 0.7539 0.7539 open 1 1 1 -291.470592611882 -291.470593008230 -0.000000396348 -291.470593039798 -0.000000031568 -291.470593041690 -0.000000001892 -291.470593042476 -0.000000000786 -291.470593042562 -0.000000000086 -291.470593042582 -0.000000000020 -291.470593042583 -0.000000000001 -291.470593043 8 0.7539 2.878292628566e+02 -1.327988325536e+03 4.214011593358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145659948 LenY= 3145628882 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. 0.7539 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C H C H H C H H C H H H C H H H C H H H 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.07389 0.18780 -0.00714 -0.00160 0.00099 0.00076 0.00121 0.00130 0.00555 -0.02314 0.01096 0.00079 0.02050 0.00402 -0.00027 -0.00010 -0.00008 0.00393 -0.00005 -0.00015 -0.00007 23.87548 211.12349 -31.92808 -1.80311 4.43427 3.40899 1.36318 5.79924 24.80627 -26.01226 48.97565 3.52427 91.63262 4.52430 -1.22221 -0.42729 -0.37859 4.41463 -0.20937 -0.67311 -0.30142 8.51937 75.33411 -11.39273 -0.64339 1.58226 1.21641 0.48642 2.06931 8.85150 -9.28182 17.47573 1.25755 32.69680 1.61438 -0.43611 -0.15247 -0.13509 1.57525 -0.07471 -0.24018 -0.10755 7.96400 70.42322 -10.65006 -0.60145 1.47911 1.13712 0.45471 1.93442 8.27448 -8.67676 16.33652 1.17557 30.56535 1.50914 -0.40768 -0.14253 -0.12628 1.47256 -0.06984 -0.22453 -0.10054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.292001 -0.405487 -0.054687 0.011844 0.008883 0.002547 -0.004809 -0.005995 -0.002153 0.011004 0.000707 0.016187 0.004250 -0.005423 0.003216 0.006967 0.003704 0.001354 0.002808 -0.000573 -0.000666 -0.132898 -0.218874 0.039478 -0.001247 -0.005969 -0.000458 0.014667 0.011147 0.001282 -0.001490 0.000977 -0.009091 0.001483 -0.004087 -0.000999 -0.002365 -0.002720 0.002478 -0.000322 0.002214 0.003032 0.424898 0.624361 0.015209 -0.010597 -0.002914 -0.002089 -0.009858 -0.005152 0.000871 -0.009514 -0.001685 -0.007096 -0.005733 0.009510 -0.002217 -0.004602 -0.000983 -0.003832 -0.002486 -0.001641 -0.002366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.017937 -0.086888 0.001563 -0.009794 -0.001304 -0.007066 0.009044 0.000139 0.005679 -0.015344 -0.009251 -0.002249 -0.009521 -0.004365 -0.003727 -0.005106 -0.000190 0.005755 0.003632 0.002380 0.004400 -0.042178 -0.190600 -0.012115 0.008429 0.005613 0.007176 -0.000400 0.000753 -0.004389 0.002453 0.007981 0.002620 -0.001144 -0.003313 0.000196 -0.004200 -0.004014 -0.001655 -0.000505 -0.000497 0.001424 0.339980 0.472806 -0.030670 -0.002853 -0.000134 -0.004905 -0.010141 -0.004549 -0.006963 -0.004193 -0.006851 0.000971 0.002806 0.016289 0.000401 0.004044 -0.000340 -0.001091 -0.000284 -0.000668 0.002171 0.7653 -0.5638 0.3107 0.6416 0.707 -0.2975 -0.052 0.427 0.9028 -0.2959 -0.2922 0.5881 -11.413 -11.27 22.683 -4.072 -4.021 8.094 -3.807 -3.759 7.566 1 N 14 0.9769 0.1946 0.0885 -0.1396 0.894 -0.4259 -0.162 0.4037 0.9004 -0.4401 -0.4306 0.8706 -59.052 -57.776 116.828 -21.071 -20.616 41.687 -19.698 -19.272 38.97 2 C 13 0.9822 0.0423 0.1831 -0.1741 0.5716 0.8019 0.0707 0.8194 -0.5688 -0.0569 -0.004 0.0609 -30.347 -2.147 32.494 -10.829 -0.766 11.595 -10.123 -0.716 10.839 3 H 1 -0.3322 -0.0464 0.9421 0.4004 0.8974 0.1854 0.854 -0.4388 0.2795 -0.0134 -0.0062 0.0196 -1.802 -0.833 2.635 -0.643 -0.297 0.94 -0.601 -0.278 0.879 4 C 13 0.1857 0.9419 -0.2799 -0.3268 0.3278 0.8864 0.9267 -0.0732 0.3687 -0.0062 -0.005 0.0112 -3.301 -2.685 5.986 -1.178 -0.958 2.136 -1.101 -0.896 1.997 5 H 1 -0.6294 -0.0968 0.771 0.3633 0.8405 0.4021 0.687 -0.5332 0.4938 -0.0073 -0.0059 0.0132 -3.911 -3.126 7.037 -1.396 -1.115 2.511 -1.305 -1.043 2.347 6 H 1 -0.34 0.4014 0.8505 0.8852 -0.1687 0.4335 0.3175 0.9002 -0.2979 -0.0145 -0.0067 0.0212 -1.944 -0.903 2.847 -0.694 -0.322 1.016 -0.648 -0.301 0.95 7 C 13 -0.6255 0.1947 0.7555 0.7802 0.1598 0.6047 -0.003 0.9677 -0.2519 -0.0069 -0.0054 0.0123 -3.707 -2.872 6.579 -1.323 -1.025 2.347 -1.237 -0.958 2.194 8 H 1 -0.6189 0.7217 0.3099 0.638 0.2318 0.7343 0.4581 0.6522 -0.604 -0.0066 -0.0051 0.0117 -3.51 -2.743 6.253 -1.252 -0.979 2.231 -1.171 -0.915 2.086 9 H 1 0.4044 0.7271 0.5548 -0.4112 -0.3972 0.8204 0.8169 -0.5599 0.1384 -0.0132 -0.0087 0.0219 -1.774 -1.169 2.944 -0.633 -0.417 1.05 -0.592 -0.39 0.982 10 C 13 0.7795 0.3875 -0.4922 0.1003 0.6983 0.7087 0.6183 -0.6018 0.5055 -0.0089 -0.0073 0.0162 -4.765 -3.897 8.662 -1.7 -1.391 3.091 -1.589 -1.3 2.889 11 H 1 0.1205 0.8953 -0.4289 -0.0594 0.4378 0.8971 0.9909 -0.0826 0.1059 -0.0099 -0.0068 0.0167 -5.26 -3.626 8.886 -1.877 -1.294 3.171 -1.755 -1.21 2.964 12 H 1 0.4504 0.6458 -0.6165 0.4971 0.3922 0.774 0.7417 -0.655 -0.1443 -0.0078 -0.005 0.0129 -4.181 -2.692 6.873 -1.492 -0.96 2.452 -1.395 -0.898 2.293 13 H 1 0.1931 0.8318 -0.5205 0.9625 -0.0577 0.265 -0.1903 0.5521 0.8117 -0.0153 -0.0061 0.0214 -2.052 -0.815 2.867 -0.732 -0.291 1.023 -0.685 -0.272 0.956 14 C 13 0.4678 0.8045 -0.366 0.1879 0.3141 0.9306 0.8636 -0.5041 -0.0043 -0.0033 -0.002 0.0054 -1.786 -1.09 2.876 -0.637 -0.389 1.026 -0.596 -0.363 0.959 15 H 1 0.0265 -0.5886 0.808 0.5342 0.6915 0.4863 0.8449 -0.4188 -0.3328 -0.0077 -0.0035 0.0112 -4.101 -1.849 5.95 -1.463 -0.66 2.123 -1.368 -0.617 1.985 16 H 1 0.4436 0.4533 0.7731 -0.2261 0.8914 -0.3929 0.8672 5.0E-4 -0.4979 -0.0035 -0.0025 0.006 -1.86 -1.346 3.206 -0.664 -0.48 1.144 -0.62 -0.449 1.069 17 H 1 0.5297 -0.3132 0.7882 -0.5225 0.6115 0.5941 0.6681 0.7266 -0.1603 -0.0045 -0.0035 0.008 -0.605 -0.47 1.075 -0.216 -0.168 0.384 -0.202 -0.157 0.359 18 C 13 -0.5503 0.8086 -0.2082 -0.0538 0.2146 0.9752 0.8332 0.5478 -0.0746 -0.0027 -0.0025 0.0052 -1.452 -1.345 2.797 -0.518 -0.48 0.998 -0.484 -0.449 0.933 19 H 1 0.8192 -0.3991 0.4119 -0.2916 0.3287 0.8983 0.4939 0.856 -0.1529 -0.002 -0.0017 0.0037 -1.058 -0.92 1.977 -0.377 -0.328 0.706 -0.353 -0.307 0.66 20 H 1 PT9339.800S 2026-01-16T15:40:12.000 -14.45110 -10.32209 -10.32093 -10.29905 -10.28987 -10.28862 -10.28618 -1.03037 -0.85305 -0.85145 -0.79878 -0.72921 -0.70447 -0.63094 -0.57622 -0.56732 -0.54273 -0.51097 -0.49818 -0.48433 -0.47380 -0.46643 -0.45420 -0.44060 -0.43493 -0.42076 -0.41665 -0.36145 -0.20560 0.13502 0.15824 0.16548 0.17385 0.19999 0.20096 0.21015 0.21864 0.22312 0.22743 0.24393 0.24804 0.25945 0.26636 0.27362 0.30386 0.31557 0.33335 0.37459 0.38397 0.49399 0.49928 0.50075 0.51740 0.53845 0.54576 0.56544 0.57311 0.59931 0.62496 0.66093 0.68351 0.69066 0.70980 0.71834 0.71918 0.73703 0.74153 0.75317 0.75981 0.76496 0.76870 0.77559 0.77943 0.78392 0.78991 0.79411 0.80640 0.80938 0.82217 0.83021 0.83853 0.91558 0.95153 0.95929 0.99006 1.06927 1.11097 1.11686 1.18919 1.21895 1.25173 1.29579 1.31083 1.33915 1.41839 1.43924 1.45351 1.48962 1.52234 1.57920 1.62840 1.63162 1.63357 1.67885 1.72517 1.75835 1.80838 1.82896 1.84559 1.84725 1.85731 1.86553 1.87739 1.88386 1.89075 1.90414 1.91782 1.92663 1.93654 1.94502 1.96496 1.96924 1.99052 1.99617 2.01385 2.02975 2.05668 2.08247 2.09586 2.14605 2.17338 2.18357 2.20763 2.24124 2.30897 2.32372 2.35008 2.37577 2.43997 2.47103 2.49095 2.50116 2.54110 2.57133 2.58447 2.61223 2.62515 2.65409 2.67084 2.71537 2.77741 2.79243 2.81808 2.87743 2.91318 2.94095 2.98670 2.99348 3.02053 3.03462 3.05274 3.06218 3.08976 3.10382 3.17090 3.21756 3.31409 3.38158 -14.44677 -10.32221 -10.32103 -10.28982 -10.28952 -10.28922 -10.28593 -1.01960 -0.85227 -0.84248 -0.79443 -0.72732 -0.69661 -0.62428 -0.57049 -0.55982 -0.53635 -0.50445 -0.49487 -0.47692 -0.47225 -0.46141 -0.45317 -0.43803 -0.43119 -0.41941 -0.41396 -0.32305 0.06403 0.13607 0.15825 0.16762 0.17403 0.20104 0.20160 0.21023 0.21914 0.22357 0.22788 0.24656 0.25192 0.26303 0.26901 0.27611 0.30671 0.31878 0.33811 0.37959 0.39288 0.49466 0.50008 0.50484 0.52012 0.54118 0.55407 0.57203 0.57900 0.60225 0.63308 0.67624 0.68534 0.69420 0.71506 0.72032 0.72174 0.74006 0.74380 0.75406 0.76148 0.76655 0.77229 0.77872 0.78069 0.78648 0.79032 0.79560 0.80868 0.81123 0.82445 0.83215 0.84019 0.92028 0.95393 0.96309 0.99132 1.07629 1.11520 1.12052 1.19467 1.22227 1.25542 1.29837 1.31937 1.34090 1.42383 1.44028 1.45612 1.49073 1.52454 1.58561 1.63023 1.63271 1.63542 1.68636 1.72958 1.76231 1.81549 1.83233 1.84703 1.84829 1.86017 1.87075 1.87881 1.88769 1.89171 1.90738 1.91868 1.93011 1.93915 1.95301 1.96669 1.97245 1.99186 2.00184 2.01481 2.03745 2.05789 2.08482 2.10088 2.14843 2.17944 2.20019 2.21610 2.25066 2.31958 2.32786 2.35579 2.37849 2.44321 2.47221 2.49215 2.50173 2.54580 2.57631 2.58862 2.61524 2.63194 2.65633 2.67508 2.71840 2.78195 2.79531 2.82537 2.88286 2.92041 2.94545 2.99130 2.99424 3.02304 3.03647 3.05351 3.06368 3.09463 3.10490 3.17725 3.22090 3.31964 3.38868 2-A. 4.36900425e-01 2.47902928e-01 -8.26725769e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1105 0.6301 -0.0210 1.2770 -45.4218 -44.8263 -47.5753 -0.6916 0.3348 -1.8610 0.5193 1.1148 -1.6342 -0.6916 0.3348 -1.8610 2.4834 2.8554 0.6366 1.1493 -1.3048 1.0390 1.8485 1.0045 1.9919 0.0567 -710.3119 -483.4120 -141.0002 1.9111 1.9050 -2.1937 -9.2426 2.1339 -1.8896 -198.9863 -145.4098 -104.1076 -3.4616 -1.3231 -0.3942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -291.470593 0.75388 0. 0.750011 5.256E-9 4.18E-6 -1.7359111,0.0193005,1.7166105,0.495568,0.3945732,-0.1237634 C01 [X(C6H14N1)] 0.0190488 0.501529 -0.0226272 -0.000005743 -0.000001231 -0.000003975 -0.000006511 0.000001482 0.000008587 0.000005339 0.000002936 -0.000006164 0.000012121 0.000003548 0.000000281 -0.000001407 0.000001102 0.000000433 0.000001302 -0.000000378 0.000000273 -0.000000892 0.000001099 0.000003736 -0.000001466 -0.000002388 0.000000503 0.000001637 -0.000001243 0.000001455 0.000000571 0.000011330 -0.000012861 -0.000000847 -0.000002966 0.000001866 0.000000308 -0.000004565 0.000000956 -0.000000999 -0.000000728 0.000005149 -0.000007569 0.000000221 -0.000007541 0.000003167 0.000000472 0.000000412 0.000001661 -0.000004995 -0.000003228 0.000002273 0.000001109 -0.000002429 -0.000001531 -0.000007689 0.000003268 0.000000906 0.000003365 0.000003165 -0.000000328 0.000001385 0.000001141 -0.000001993 -0.000001864 0.000004974 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.384,.5982,-.0643;-.2459,-.7878,-.121;-.3596,-1.2768,.8522;.0557,1.2254,1.1727;-.4775,2.1798,1.3026;-.274,.5799,2.0013;-.1985,1.3603,-1.2905;-.7318,.835,-2.0948;.87,1.3781,-1.5929;-.6319,-1.557,-1.3418;-.0033,-1.3259,-2.2194;-.5274,-2.6336,-1.145;-1.6836,-1.3838,-1.6531;1.5626,1.4556,1.2698;1.8258,1.877,2.2512;2.1061,.5069,1.1422;1.9155,2.158,.4988;-.7272,2.7858,-1.2161;-.1372,3.4196,-.5379;-.6852,3.2456,-2.2139;-1.774,2.7971,-.8759; Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 57 C1[X(C6H14N)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.384,.5982,-.0643;-.2459,-.7878,-.121;-.3596,-1.2768,.8522;.0557,1.2254,1.1727;-.4775,2.1798,1.3026;-.274,.5799,2.0013;-.1985,1.3603,-1.2905;-.7318,.835,-2.0948;.87,1.3781,-1.5929;-.6319,-1.557,-1.3418;-.0033,-1.3259,-2.2194;-.5274,-2.6336,-1.145;-1.6836,-1.3838,-1.6531;1.5626,1.4556,1.2698;1.8258,1.877,2.2512;2.1061,.5069,1.1422;1.9155,2.158,.4988;-.7272,2.7858,-1.2161;-.1372,3.4196,-.5379;-.6852,3.2456,-2.2139;-1.774,2.7971,-.8759; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "A1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.394 1.4549 1.4556 1.0951 1.4937 1.1009 1.101 1.5275 1.0988 1.1105 1.5221 1.104 1.0993 1.1104 1.1001 1.1008 1.1011 1.1 1.0994 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 4 1 1 3 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 10 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 115.6735 118.2754 116.8715 113.4299 121.31 118.0042 109.1278 107.2585 114.6513 105.9319 109.8569 109.628 107.7244 111.1225 113.8822 105.9808 108.3539 109.4231 113.2514 109.4773 113.1744 107.0512 106.4848 107.0367 110.5203 110.4833 111.5818 108.383 107.6745 108.0806 112.5469 109.5129 110.8021 107.3436 108.2684 108.2162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4 4 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 3 10 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 31.6503 -178.7462 177.5451 -32.8514 -155.1563 -40.827 81.1511 58.457 172.7863 -65.2357 44.2143 -71.4645 164.4159 -170.2944 74.0268 -50.0929 65.5704 -175.0576 -55.7537 -146.1536 -26.7816 92.5223 -176.7043 -56.752 63.5157 59.9931 179.9453 -59.787 -56.0246 63.9277 -175.8046 68.8549 -171.8331 -52.5315 -171.2983 -51.9863 67.3153 -56.1756 63.1364 -177.562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00253 0.00321 0.00368 0.00579 0.00690 0.01024 0.01150 0.04280 0.04305 0.04356 0.04385 0.04465 0.04530 0.04719 0.05008 0.05632 0.05674 0.08508 0.08746 0.11436 0.11745 0.11843 0.11930 0.12090 0.12188 0.13273 0.13626 0.13931 0.14618 0.15799 0.16098 0.19575 0.22002 0.24033 0.25764 0.28720 0.29889 0.30917 0.31296 0.31689 0.32965 0.33946 0.34118 0.34273 0.34328 0.34399 0.34512 0.34617 0.34690 0.34748 0.34811 0.35225 0.35711 0.38716 0.41155 0.48458 Angle between quadratic step and forces= 72.39 degrees. 1 2 0.00016240 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.63428 2.74945 2.75074 2.06941 2.82271 2.08040 2.08050 2.88648 2.07643 2.09859 2.87643 2.08625 2.07746 2.09836 2.07890 2.08017 2.08076 2.07861 2.07757 2.08009 2.01888 2.06430 2.03979 1.97972 2.11726 2.05956 1.90464 1.87201 2.00104 1.84886 1.91737 1.91337 1.88014 1.93945 1.98762 1.84971 1.89113 1.90979 1.97661 1.91074 1.97527 1.86840 1.85851 1.86814 1.92894 1.92830 1.94747 1.89164 1.87927 1.88636 1.96431 1.91136 1.93386 1.87350 1.88964 1.88873 0.55240 -3.11971 3.09875 -0.57336 -2.70799 -0.71257 1.41635 1.02027 3.01569 -1.13858 0.77168 -1.24729 2.86960 -2.97220 1.29201 -0.87429 1.14442 -3.05533 -0.97309 -2.55086 -0.46743 1.61482 -3.08407 -0.99051 1.10856 1.04708 3.14064 -1.04348 -0.97781 1.11575 -3.06837 1.20174 -2.99905 -0.91685 -2.98972 -0.90733 1.17487 -0.98045 1.10194 -3.09904 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00009 0.00004 0.00002 0.00007 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00029 -0.00025 0.00001 -0.00012 -0.00013 -0.00014 0.00014 0.00013 0.00012 -0.00002 -0.00002 -0.00001 -0.00028 -0.00028 -0.00028 0.00009 0.00006 0.00002 0.00035 0.00033 0.00029 0.00010 0.00009 0.00009 0.00011 0.00010 0.00009 0.00009 0.00007 0.00007 0.00005 0.00005 0.00008 0.00004 0.00004 0.00007 0.00008 0.00008 0.00011 -0.00001 0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00009 0.00004 0.00002 0.00007 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00029 -0.00025 0.00001 -0.00012 -0.00013 -0.00014 0.00014 0.00013 0.00012 -0.00002 -0.00002 -0.00001 -0.00028 -0.00028 -0.00028 0.00009 0.00006 0.00002 0.00035 0.00033 0.00029 0.00010 0.00009 0.00009 0.00011 0.00010 0.00009 0.00009 0.00007 0.00007 0.00005 0.00005 0.00008 0.00004 0.00004 0.00007 0.00008 0.00008 0.00011 2.63427 2.74946 2.75073 2.06939 2.82271 2.08041 2.08050 2.88645 2.07643 2.09859 2.87641 2.08624 2.07748 2.09835 2.07890 2.08019 2.08076 2.07862 2.07757 2.08010 2.01886 2.06426 2.03970 1.97977 2.11728 2.05963 1.90463 1.87201 2.00100 1.84885 1.91741 1.91338 1.88015 1.93944 1.98756 1.84972 1.89116 1.90983 1.97663 1.91071 1.97525 1.86838 1.85856 1.86813 1.92895 1.92826 1.94750 1.89164 1.87927 1.88636 1.96432 1.91139 1.93383 1.87348 1.88963 1.88876 0.55243 -3.11942 3.09849 -0.57336 -2.70811 -0.71270 1.41621 1.02041 3.01582 -1.13846 0.77167 -1.24731 2.86958 -2.97248 1.29173 -0.87456 1.14451 -3.05527 -0.97306 -2.55051 -0.46710 1.61510 -3.08397 -0.99042 1.10864 1.04719 3.14073 -1.04339 -0.97773 1.11582 -3.06830 1.20179 -2.99900 -0.91677 -2.98968 -0.90729 1.17494 -0.98037 1.10202 -3.09893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000497 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.382778e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.394 1.4549 1.4556 1.0951 1.4937 1.1009 1.101 1.5275 1.0988 1.1105 1.5221 1.104 1.0993 1.1104 1.1001 1.1008 1.1011 1.1 1.0994 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 4 1 1 3 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 10 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 115.6735 118.2754 116.8715 113.4299 121.31 118.0042 109.1278 107.2585 114.6513 105.9319 109.8569 109.628 107.7244 111.1225 113.8822 105.9808 108.3539 109.4231 113.2514 109.4773 113.1744 107.0512 106.4848 107.0367 110.5203 110.4833 111.5818 108.383 107.6745 108.0806 112.5469 109.5129 110.8021 107.3436 108.2684 108.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 10 3 10 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 31.6503 -178.7462 177.5451 -32.8514 -155.1563 -40.827 81.1511 58.457 172.7863 -65.2357 44.2143 -71.4645 164.4159 -170.2944 74.0268 -50.0929 65.5704 -175.0576 -55.7537 -146.1536 -26.7816 92.5223 -176.7043 -56.752 63.5157 59.9931 179.9453 -59.787 -56.0246 63.9277 -175.8046 68.8549 -171.8331 -52.5315 -171.2983 -51.9863 67.3153 -56.1756 63.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 175 A 168 A 168 273 175 29 28 327.3004652134 21 21 21 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 -0.0131549119 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.394001 0.000000 2.087210 1.095086 0.000000 1.454944 2.411950 2.556640 0.000000 2.092501 3.299491 3.487840 1.100903 0.000000 2.068677 2.524981 2.185216 1.100951 1.757691 0.000000 1.455630 2.446335 3.401777 2.479965 2.733781 3.383981 0.000000 2.073664 2.601089 3.644672 3.383680 3.662726 4.129587 1.098800 0.000000 2.125367 2.846551 3.813028 2.887031 3.292758 3.855458 1.110525 1.764236 0.000000 2.517651 1.493715 2.228560 3.812815 4.580456 3.983872 2.949856 2.509765 3.306616 0.000000 2.914026 2.179903 3.092653 4.244894 4.991911 4.638990 2.848983 2.283767 2.909741 1.103996 0.000000 3.410698 2.129509 2.420302 4.539107 5.400154 4.504445 4.010075 3.602076 4.271612 1.099345 1.771758 0.000000 2.853379 2.183948 2.835696 4.221179 4.784361 4.381569 3.141280 2.454446 3.761997 1.110406 1.774126 1.776756 0.000000 2.510751 3.199598 3.366753 1.527459 2.165062 2.162176 3.108923 4.119448 2.946300 4.551031 4.728954 5.188462 5.209898 0.000000 3.446813 4.125633 4.084137 2.172885 2.509413 2.480808 4.112049 5.149357 3.992520 5.544673 5.795809 6.117002 6.180081 1.100104 0.000000 2.768512 2.967151 3.057045 2.172926 3.082131 2.531492 3.457991 4.317408 3.125382 4.234031 4.371440 4.693539 5.074520 1.100781 1.784868 0.000000 2.835052 3.705855 4.135082 2.186964 2.524494 3.089026 2.882117 3.935134 2.465055 4.866045 4.817441 5.623937 5.488950 1.101090 1.777121 1.782261 0.000000 2.495962 3.768441 4.573607 2.958715 2.602575 3.927278 1.522140 2.139528 2.162040 4.345659 4.293729 5.423471 4.300124 3.632103 4.400754 4.333910 3.212299 0.000000 2.871463 4.229371 4.902872 2.788819 2.244996 3.811853 2.193350 3.075363 2.509044 5.065368 5.036379 6.096033 5.167973 3.164516 3.743294 4.042158 2.622956 1.099955 0.000000 3.423421 4.565203 5.473493 4.012308 3.680267 5.004310 2.154884 2.413957 2.508272 4.881438 4.622015 5.977595 4.768935 4.515764 5.302393 5.153144 3.912115 1.099404 1.771884 0.000000 2.725063 3.969436 4.645861 3.164549 2.609104 3.929947 2.172232 2.534176 3.085163 4.525523 4.683983 5.578444 4.253564 4.187594 4.856342 4.936896 3.988763 1.100737 1.783422 1.782388 0.000000 C6H14N(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21/rA:21nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1607,-.0771,.3587;-1.3626,-.7538,.1569;-1.442,-1.6817,.733;.9952,-.9152,.6385;1.7386,-.3287,1.2001;.6627,-1.7134,1.32;.079,1.1431,-.3978;-.8435,1.7395,-.3719;.2684,.9193,-1.4689;-2.6223,-.019,-.1663;-2.5912,.4895,-1.1456;-3.4623,-.7276,-.1975;-2.8799,.7578,.5842;1.6476,-1.5337,-.5964;2.4745,-2.1978,-.3039;.913,-2.1238,-1.1654;2.0591,-.7626,-1.2661;1.2156,1.9946,.1501;2.1996,1.5217,.0153;1.2401,2.9584,-.3783;1.0726,2.1939,1.2231; 2.9382369 2.0533825 1.3821868 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -291.470593042582 -291.470593043 1 0.7539 2.878292630510e+02 -1.327988324821e+03 4.214011584258e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145659948 LenY= 3145628882 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. 0.7539 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 6238 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=429478540. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.20D-14 1.52D-09 XBig12= 5.78D+01 2.79D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.20D-14 1.52D-09 XBig12= 2.08D+00 3.93D-01. 63 vectors produced by pass 2 Test12= 1.20D-14 1.52D-09 XBig12= 9.09D-02 8.58D-02. 63 vectors produced by pass 3 Test12= 1.20D-14 1.52D-09 XBig12= 1.40D-03 5.22D-03. 63 vectors produced by pass 4 Test12= 1.20D-14 1.52D-09 XBig12= 1.19D-05 4.02D-04. 63 vectors produced by pass 5 Test12= 1.20D-14 1.52D-09 XBig12= 1.31D-07 3.36D-05. 60 vectors produced by pass 6 Test12= 1.20D-14 1.52D-09 XBig12= 7.83D-10 2.74D-06. 19 vectors produced by pass 7 Test12= 1.20D-14 1.52D-09 XBig12= 4.70D-12 1.86D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 1.52D-09 XBig12= 3.07D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 460 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.086 2.499 95.177 1.081 -3.325 82.909 80.452 1.204 76.295 1.083 -2.348 70.302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C H C H H C H H C H H H C H H H C H H H 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.07389 0.18780 -0.00714 -0.00160 0.00099 0.00076 0.00121 0.00130 0.00555 -0.02314 0.01096 0.00079 0.02050 0.00402 -0.00027 -0.00010 -0.00008 0.00393 -0.00005 -0.00015 -0.00007 23.87547 211.12353 -31.92806 -1.80309 4.43426 3.40898 1.36316 5.79924 24.80628 -26.01223 48.97565 3.52426 91.63261 4.52430 -1.22220 -0.42728 -0.37859 4.41463 -0.20938 -0.67312 -0.30142 8.51936 75.33412 -11.39272 -0.64339 1.58225 1.21641 0.48641 2.06931 8.85150 -9.28181 17.47573 1.25754 32.69679 1.61438 -0.43611 -0.15246 -0.13509 1.57525 -0.07471 -0.24018 -0.10755 7.96400 70.42323 -10.65005 -0.60145 1.47911 1.13711 0.45470 1.93442 8.27448 -8.67675 16.33652 1.17557 30.56535 1.50914 -0.40768 -0.14253 -0.12628 1.47256 -0.06984 -0.22453 -0.10054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.292001 -0.405487 -0.054687 0.011844 0.008883 0.002547 -0.004809 -0.005995 -0.002153 0.011004 0.000707 0.016187 0.004250 -0.005423 0.003216 0.006967 0.003704 0.001354 0.002808 -0.000573 -0.000666 -0.132898 -0.218874 0.039478 -0.001247 -0.005969 -0.000458 0.014667 0.011147 0.001282 -0.001490 0.000977 -0.009091 0.001483 -0.004087 -0.000999 -0.002365 -0.002720 0.002478 -0.000322 0.002214 0.003032 0.424898 0.624361 0.015209 -0.010597 -0.002914 -0.002089 -0.009858 -0.005152 0.000871 -0.009514 -0.001685 -0.007096 -0.005733 0.009510 -0.002217 -0.004602 -0.000983 -0.003832 -0.002486 -0.001641 -0.002366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.017937 -0.086888 0.001563 -0.009794 -0.001304 -0.007066 0.009044 0.000139 0.005679 -0.015344 -0.009251 -0.002249 -0.009521 -0.004365 -0.003727 -0.005106 -0.000190 0.005755 0.003632 0.002380 0.004400 -0.042178 -0.190600 -0.012115 0.008429 0.005613 0.007176 -0.000400 0.000753 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1174.82 1356.28 1388.39 1452.10 1517.06 1564.46 1575.74 1614.66 1647.17 1678.28 1804.56 1847.19 1897.72 1966.74 1984.05 1991.81 2013.75 2028.24 2046.30 2079.85 2098.14 2098.63 2105.47 2115.35 2120.82 2134.31 2155.25 2178.25 4266.98 4278.37 4388.25 4397.40 4407.89 4420.98 4492.51 4500.51 4522.07 4530.31 4538.09 4538.83 4545.36 4568.66 0.192995 0.202415 0.203359 0.158622 -291.277598 -291.268178 -291.267234 -291.311971 127.017 33.865 94.157 0.000 0.000 1.377 0.889 2.981 39.721 0.889 2.981 28.046 125.240 27.904 25.012 1 0.599 1.964 3.942 2 0.601 1.958 3.708 3 0.610 1.928 3.022 4 0.635 1.848 2.190 5 0.656 1.783 1.821 6 0.659 1.773 1.777 7 0.666 1.753 1.691 8 0.687 1.690 1.466 9 0.729 1.571 1.157 10 0.794 1.397 0.847 11 0.840 1.285 0.699 12 0.889 1.175 0.578 13 0.943 1.061 0.474 0.109385e-72 -72.961043 -167.999010 0.646239e+16 15.810393 36.404776 0.462204e-86 -86.335166 -198.794067 1 0.264335e+01 0.422155 0.972048 2 0.234257e+01 0.369692 0.851248 3 0.163339e+01 0.213090 0.490657 4 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -291.470593 0.75388 0. 0.750011 1.856E-9 4.179E-6 0.1929949 0.2024151 -291.2681779 -291.2672337 -291.3119709 -1.7359111,0.0193007,1.7166104,0.4955678,0.3945733,-0.1237631 C01 [X(C6H14N1)] 0.0190488 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