Gaussian 09 GINC-KIMIK2023 CBGUSER 000175801 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:7,3,8,9,6,10,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CC3C3C3CC3C3C3HHHHHHHHHH/rB:;s1;s2;s1s4;s4;s3;s6;s8;s2s9;s3;s3;s5;s7;s7;s7;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1297.inp" -scrdir="/scratch/" chk=000175801.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 3 5 4 10 7 11 12 5 6 13 8 17 14 15 16 9 18 10 19 20 1.4603 1.3002 1.352 1.3519 1.5149 1.0965 1.0965 1.4528 1.3856 1.1057 1.3904 1.0849 1.0942 1.0951 1.095 1.3904 1.0859 1.3856 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 7 7 11 2 2 5 1 1 4 4 4 8 3 3 3 14 14 15 6 6 9 8 8 10 2 2 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 10 7 11 12 11 12 12 5 6 6 4 13 13 8 17 17 14 15 16 15 16 16 9 18 18 10 19 19 9 20 20 113.7987 116.3666 109.0626 110.461 110.5433 109.1617 109.1393 108.4458 115.6715 124.0394 120.2891 122.9331 120.2902 116.7767 117.9042 121.9127 120.1832 110.5486 110.9267 110.9332 108.3109 108.3097 107.7025 119.7435 120.1373 120.1192 117.9022 121.0112 121.0866 124.0442 115.1733 120.7825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 10 10 4 4 1 1 1 11 11 11 12 12 12 2 2 6 6 2 2 5 5 4 4 17 17 6 6 18 18 8 8 19 19 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 5 5 4 4 10 10 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 11 12 4 13 5 6 9 20 14 15 16 14 15 16 14 15 16 1 13 1 13 8 17 8 17 9 18 9 18 10 19 10 19 2 20 2 20 179.2362 -60.7907 59.2403 -179.9556 0.0452 -179.9093 0.0055 -0.0099 179.9907 179.9764 -59.8543 59.8043 59.2046 179.374 -60.9674 -59.1651 61.0043 -179.3371 0.0062 -179.9945 -179.912 0.0873 -0.0025 -179.9819 179.9086 -0.0708 0.0034 -179.9979 179.9831 -0.0182 -0.0074 179.9977 179.994 -0.001 0.0111 -179.9896 -179.994 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 100 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3049 LenP2D= 10836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.66D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00425 0.00585 0.02034 0.02215 0.02232 0.02232 0.02249 0.02266 0.02291 0.02321 0.02584 0.04445 0.05437 0.05745 0.05905 0.06321 0.10391 0.13756 0.13873 0.15654 0.15998 0.16002 0.16021 0.16108 0.16349 0.16981 0.21449 0.22009 0.22593 0.23321 0.24801 0.25073 0.28180 0.31399 0.33089 0.34140 0.34244 0.34248 0.34720 0.35261 0.35309 0.35426 0.35465 0.35768 0.38284 0.38676 0.43854 0.45256 0.47637 0.49522 0.53124 0.53945 0.68822 RFO step: Lambda=-8.18759266D-08. 1 2 3 0.00141283 0.00000104 0.00000000 0.00000072 0.00000011 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.79142 2.45963 2.59729 2.57023 2.91850 2.09345 2.11157 2.80824 2.68870 2.11039 2.66735 2.07123 2.08852 2.08671 2.08529 2.66930 2.06943 2.67938 2.06849 2.07264 2.06584 2.05212 1.91474 1.86922 1.97714 1.89793 1.92058 1.88183 2.08775 2.13097 2.06447 2.16518 2.13201 1.98599 2.08532 2.09045 2.10742 1.92829 1.93579 1.91966 1.89539 1.89786 1.88584 2.07073 2.10421 2.10825 2.06368 2.11979 2.09972 2.16355 2.01709 2.10254 2.10166 -2.12450 -0.05198 -3.13104 0.01012 -3.14096 -0.00003 0.00017 -3.14094 3.03778 -1.14267 0.94246 0.99872 3.10145 -1.09660 -1.05887 1.04386 3.12899 0.00521 -3.13598 -3.13574 0.00625 -0.00013 -3.14146 3.14081 -0.00052 0.00015 -3.14156 3.14148 -0.00023 -0.00002 3.14155 -3.14150 0.00007 -0.00015 3.14095 3.14147 -0.00063 0.00007 0.00004 -0.00005 0.00005 -0.00007 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00015 0.00000 0.00008 -0.00007 0.00005 0.00000 0.00006 -0.00001 -0.00002 0.00006 -0.00003 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00008 0.00010 0.00013 -0.00018 0.00006 -0.00014 -0.00003 0.00014 -0.00009 -0.00002 0.00012 0.00000 -0.00029 0.00029 -0.00005 0.00014 -0.00009 -0.00012 0.00022 0.00014 -0.00017 -0.00013 0.00005 0.00007 0.00000 -0.00007 0.00000 -0.00005 0.00006 -0.00009 0.00000 0.00009 0.00008 -0.00011 -0.00002 -0.00004 -0.00002 -0.00021 0.00034 -0.00004 -0.00013 -0.00005 -0.00019 0.00010 0.00017 0.00003 0.00032 0.00010 -0.00004 0.00026 0.00195 0.00193 0.00142 0.00140 -0.00043 -0.00036 0.00012 0.00019 0.00019 0.00016 0.00012 0.00009 0.00009 -0.00004 0.00013 0.00000 -0.00018 -0.00009 -0.00005 0.00005 0.00018 -0.00007 -0.00012 0.00002 -0.00018 -0.00002 0.00002 0.00006 0.00008 -0.00004 -0.00008 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00008 -0.00001 -0.00001 -0.00015 0.00000 0.00003 -0.00004 -0.00009 0.00015 0.00002 -0.00007 0.00007 0.00001 -0.00007 -0.00012 0.00019 -0.00007 -0.00002 -0.00002 0.00004 0.00000 0.00005 0.00023 -0.00008 -0.00009 -0.00012 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 -0.00034 -0.00016 -0.00033 0.00004 0.00038 -0.00005 -0.00002 0.00029 -0.00032 0.00064 0.00058 0.00061 0.00058 0.00052 0.00055 0.00057 0.00050 0.00053 0.00089 0.00057 0.00087 0.00055 -0.00015 -0.00004 -0.00013 -0.00002 0.00007 0.00017 -0.00004 0.00006 0.00017 0.00021 0.00006 0.00011 -0.00036 0.00027 -0.00041 0.00023 0.00020 0.00008 -0.00012 0.00010 -0.00025 0.00002 0.00002 0.00011 0.00006 -0.00006 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00005 0.00001 -0.00008 -0.00001 -0.00001 -0.00007 0.00010 0.00016 -0.00022 -0.00003 0.00002 -0.00001 0.00007 -0.00003 -0.00002 0.00004 -0.00012 -0.00010 0.00023 -0.00007 0.00012 -0.00005 -0.00012 0.00027 0.00037 -0.00025 -0.00022 -0.00007 0.00007 0.00003 -0.00010 0.00000 -0.00009 0.00010 -0.00009 -0.00005 0.00014 -0.00025 -0.00027 -0.00035 0.00000 0.00036 -0.00025 0.00032 0.00025 -0.00045 0.00059 0.00038 0.00071 0.00076 0.00054 0.00087 0.00067 0.00046 0.00078 0.00284 0.00250 0.00228 0.00195 -0.00058 -0.00040 -0.00001 0.00017 0.00027 0.00033 0.00008 0.00015 0.00026 0.00017 0.00019 0.00011 -0.00054 0.00019 -0.00046 0.00027 2.79162 2.45971 2.59718 2.57033 2.91825 2.09347 2.11159 2.80835 2.68876 2.11033 2.66733 2.07121 2.08857 2.08673 2.08529 2.66935 2.06944 2.67930 2.06848 2.07263 2.06578 2.05223 1.91490 1.86900 1.97711 1.89795 1.92057 1.88190 2.08772 2.13095 2.06451 2.16506 2.13191 1.98622 2.08525 2.09057 2.10736 1.92817 1.93607 1.92002 1.89514 1.89764 1.88577 2.07080 2.10424 2.10815 2.06368 2.11969 2.09981 2.16346 2.01704 2.10268 2.10141 -2.12478 -0.05232 -3.13105 0.01048 -3.14121 0.00029 0.00042 -3.14139 3.03838 -1.14229 0.94317 0.99948 3.10199 -1.09573 -1.05820 1.04431 3.12978 0.00805 -3.13348 -3.13346 0.00819 -0.00071 3.14133 3.14079 -0.00035 0.00042 -3.14122 3.14156 -0.00008 0.00024 -3.14147 -3.14131 0.00018 -0.00069 3.14113 3.14101 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000020 0.004572 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418240e-07 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 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 3 5 4 10 7 11 12 5 6 13 8 17 14 15 16 9 18 10 19 20 1.4772 1.3016 1.3744 1.3601 1.5444 1.1078 1.1174 1.4861 1.4228 1.1168 1.4115 1.0961 1.1052 1.1042 1.1035 1.4125 1.0951 1.4179 1.0946 1.0968 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 3 4 1 1 1 7 7 11 2 2 5 1 1 4 4 4 8 3 3 3 14 14 15 6 6 9 8 8 10 2 2 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 10 7 11 12 11 12 12 5 6 6 4 13 13 8 17 17 14 15 16 15 16 16 9 18 18 10 19 19 9 20 20 118.364 117.5779 109.7066 107.0984 113.2816 108.7436 110.0409 107.8211 119.6191 122.0955 118.2855 124.0558 122.1552 113.789 119.48 119.7739 120.7461 110.4829 110.9129 109.9882 108.598 108.7395 108.0505 118.6443 120.5622 120.7936 118.2403 121.4547 120.305 123.9621 115.571 120.4668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 10 10 4 4 1 1 1 11 11 11 12 12 12 2 2 6 6 2 2 5 5 4 4 17 17 6 6 18 18 8 8 19 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 3 3 3 5 5 4 4 10 10 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 7 11 12 4 13 5 6 9 20 14 15 16 14 15 16 14 15 16 1 13 1 13 8 17 8 17 9 18 9 18 10 19 10 19 2 20 2 120.4164 -121.7251 -2.978 -179.3954 0.58 -179.9638 -0.0016 0.0098 -179.9629 174.0522 -65.4704 53.9991 57.2226 177.7 -62.8305 -60.6688 59.8086 179.2781 0.2988 -179.6785 -179.6649 0.3579 -0.0077 180.0075 179.955 -0.0298 0.0088 -179.9979 179.9935 -0.0132 -0.0013 -180.0025 -179.9946 0.0042 -0.0084 179.963 179.9928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:7,3,8,9,6,10,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CC3C3C3CC3C3C3HHHHHHHHHH/rB:;s1;s2;s1s4;s4;s3;s6;s8;s2s9;s3;s3;s5;s7;s7;s7;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.748339 0.000000 1.460272 4.202514 0.000000 2.419749 1.351982 3.702585 0.000000 1.300213 2.374948 2.314145 1.452826 0.000000 3.661311 2.417662 4.766507 1.385631 2.461976 0.000000 2.423294 4.999143 1.514911 4.842987 3.608447 6.054762 0.000000 4.797486 2.795222 6.030161 2.378328 3.719450 1.390400 7.220642 0.000000 4.987006 2.417602 6.374344 2.728742 4.180977 2.405156 7.350140 1.390435 0.000000 4.099672 1.351863 5.551620 2.297562 3.608194 2.728713 6.327889 2.378325 1.385621 0.000000 2.110510 4.665724 1.096528 4.013782 2.624213 4.919873 2.141920 6.224259 6.690847 5.979358 0.000000 2.111510 4.664700 1.096502 4.006180 2.614510 4.908247 2.141613 6.215044 6.686160 5.978403 1.779199 0.000000 2.088873 3.361489 2.476701 2.186482 1.105707 2.658081 3.965131 4.041860 4.801828 4.478549 2.503755 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2.268453 0.000000 3.430894 6.187331 2.191166 5.741506 4.383350 6.803377 1.105199 8.093703 8.418759 7.524631 2.495463 2.542433 4.500473 0.000000 2.782828 5.103838 2.195905 4.635520 3.464839 5.623357 1.104239 6.838386 7.164964 6.358870 3.097070 2.542861 3.647930 1.794225 0.000000 2.677484 5.004204 2.183568 4.921108 3.843836 6.183041 1.103487 7.309073 7.359624 6.288107 2.523843 3.108891 4.390826 1.795204 1.786660 0.000000 3.996160 3.428120 4.897425 2.185056 2.695046 1.096050 5.925235 2.185290 3.431704 3.855483 5.595434 4.599863 2.339402 6.768932 5.647197 6.434940 0.000000 5.864286 3.943519 7.058420 3.446753 4.677893 2.182541 7.997328 1.095096 2.185932 3.433115 7.691248 6.970731 4.718070 8.958353 7.681970 8.284042 2.528665 0.000000 6.196565 3.427944 7.627567 3.882479 5.368509 3.434710 8.408706 2.192496 1.094600 2.185127 8.138007 7.906141 5.903493 9.477569 8.196040 8.359137 4.359020 2.544361 0.000000 4.874051 2.083416 6.343548 3.312646 4.555390 3.856384 6.944895 3.431769 2.188677 1.096794 6.712921 6.944725 5.473701 8.027265 6.911005 6.620444 4.951349 4.355622 2.526324 0.000000 4.2249155 0.5937208 0.5399800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3043 LenP2D= 10768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -419.577127364385 -419.625838794870 -0.048711430486 -419.701281443943 -0.075442649073 -419.435116679879 0.266164764064 -419.700712700211 -0.265596020332 -419.735172146362 -0.034459446151 -419.735236115984 -0.000063969622 -419.735272778980 -0.000036662996 -419.735275847779 -0.000003068800 -419.735269615785 0.000006231994 -419.735269608048 0.000000007737 -419.735269691268 -0.000000083220 -419.735269723874 -0.000000032606 -419.735269727269 -0.000000003395 -419.735269727559 -0.000000000290 -419.735269727574 -0.000000000015 -419.735269727569 0.000000000004 -419.735269728 17 4.183239897439e+02 -1.917671903447e+03 6.088675842001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27395838. IVT= 63230 IEndB= 63230 NGot= 983040000 MDV= 956619341 LenX= 956619341 LenY= 956604500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27922605e-01 -1.25601308e+00 -1.12295356e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011400244 0.000204169 0.000090603 -0.007653253 0.016599567 0.000013316 0.012968260 0.007668645 -0.000048625 0.022686134 0.005082385 0.000179327 0.011104942 -0.003569672 -0.000069528 -0.010087062 -0.015038216 -0.000037467 0.008061030 0.002944616 -0.000061344 -0.015382847 -0.015041516 -0.000061290 -0.017237516 -0.001026856 0.000001156 0.012425361 0.019288716 -0.000004389 0.000919923 -0.007429534 0.005970682 0.000882310 -0.007749858 -0.005814839 -0.003998945 -0.007165499 -0.000087776 0.008334918 -0.001952151 -0.000019947 -0.001249363 0.003276102 -0.004342349 -0.001231392 0.003380524 0.004298322 0.003920094 -0.006189163 -0.000011335 -0.004971277 -0.004455415 -0.000008300 -0.006321071 0.003091918 0.000008356 -0.001770003 0.008081237 0.000005429 0.022686134 0.007812927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -419.747475753062 -419.747559606377 -0.000083853316 -419.747560469873 -0.000000863496 -419.747560938956 -0.000000469083 -419.747590611811 -0.000029672855 -419.747590618826 -0.000000007016 -419.747590685268 -0.000000066442 -419.747590727574 -0.000000042307 -419.747590729600 -0.000000002026 -419.747590729795 -0.000000000195 -419.747590729814 -0.000000000019 -419.747590729814 0.000000000000 -419.747590730 12 4.176369606671e+02 -1.902093179661e+03 6.014584986482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27395022. IVT= 63230 IEndB= 63230 NGot= 983040000 MDV= 956619341 LenX= 956619341 LenY= 956604500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.999445 -13.994742 -9.950743 -9.941035 -9.939048 -9.931827 -9.924945 -9.924052 -9.921165 -9.882734 -0.871521 -0.837443 -0.737892 -0.713398 -0.674524 -0.603134 -0.577578 -0.553389 -0.509569 -0.466201 -0.445082 -0.428888 -0.410632 -0.402798 -0.383210 -0.367607 -0.362883 -0.345365 -0.331547 -0.324230 -0.300248 -0.285596 -0.262019 -0.228147 -0.201316 -0.192023 -0.089005 -0.060931 -0.003786 0.087005 0.091370 0.099485 0.108655 0.115342 0.122063 0.124771 0.141763 0.162953 0.175241 0.179858 0.183520 0.190043 0.199908 0.212618 0.227505 0.231578 0.244650 0.255433 0.267402 0.282844 0.289701 0.306772 0.319575 0.324227 0.333700 0.337676 0.338265 0.357678 0.371576 0.387011 0.389263 0.394413 0.401910 0.413583 0.427437 0.458060 0.467261 0.485092 0.525880 0.535690 0.567107 0.590742 0.598302 0.617381 0.623904 0.639968 0.676782 0.681560 0.730179 0.805181 0.876588 0.880311 0.889581 0.913314 0.916878 0.950621 0.981921 1.009178 1.063377 1.079201 1.087310 1.096796 1.137282 1.167799 1.198544 1.277323 1.297132 1.382762 1.456653 1.509306 22.301686 22.468035 22.518894 22.528868 22.602317 22.629397 22.642113 22.726851 31.520010 31.545377 22.045883 22.046646 15.955001 15.955612 15.954463 15.955997 15.954559 15.955496 15.958403 15.957459 1.819777 1.927663 1.710235 1.616093 1.540097 1.576439 1.540505 1.544332 1.417099 1.105755 1.354540 1.288985 1.378398 1.127692 1.177685 1.146764 1.274672 1.307611 1.340284 1.169565 1.212070 1.166216 1.306488 1.383337 1.834340 1.812321 1.647481 1.522039 1.646922 1.791953 1.266801 1.155751 1.136674 1.140474 1.228785 1.300936 1.389730 1.336224 0.912930 1.385745 0.941347 1.562634 1.225497 1.122094 1.181426 1.302021 1.209328 1.228745 1.264724 1.534565 1.531061 1.219530 1.314635 1.628544 1.591701 1.885678 1.570937 1.488182 1.762909 2.201631 1.741582 1.811248 1.545233 2.472298 2.510222 2.379330 1.883041 1.926002 2.732762 2.172552 1.949773 2.856841 3.123548 1.788981 2.064858 1.989002 2.161629 2.547441 2.245123 2.435704 3.040998 2.869243 2.735890 2.957968 2.753309 2.843006 2.748169 2.824551 2.623443 2.588702 2.629428 2.573270 2.606782 2.622180 2.727592 2.743338 2.578060 3.437388 3.408221 3.897426 57.410928 57.412803 57.404310 57.409487 57.396876 57.382233 57.387067 57.383305 80.069037 80.067897 4.176369606671D+02 PT1194.100S 2017-09-21T04:57:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C H H H H H H H H H H 0.037446 0.026824 -0.404471 0.155446 -0.316795 -0.328514 -0.680803 -0.190124 -0.174249 -0.381260 0.216991 0.215897 0.192606 0.196009 0.228275 0.228616 0.243507 0.243931 0.239834 0.250835 0.00000 -9.93183 -9.92495 -9.92405 -9.92116 -9.88273 -0.87152 -0.83744 -0.73789 -0.71340 -0.67452 -0.60313 -0.57758 -0.55339 -0.50957 -0.46620 -0.44508 -0.42889 -0.41063 -0.40280 -0.38321 -0.36761 -0.36288 -0.34536 -0.33155 -0.32423 -0.30025 -0.28560 -0.26202 -0.22815 -0.20132 -0.19202 -0.08900 -0.06093 -0.00379 0.08700 0.09137 0.09948 0.10865 0.11534 0.12206 0.12477 0.14176 0.16295 0.17524 0.17986 0.18352 0.19004 0.19991 0.21262 0.22751 0.23158 0.24465 0.25543 0.26740 0.28284 0.28970 0.30677 0.31958 0.32423 0.33370 0.33768 0.33826 0.35768 0.37158 0.38701 0.38926 0.39441 0.40191 0.41358 0.42744 0.45806 0.46726 0.48509 0.52588 0.53569 0.56711 0.59074 0.59830 0.61738 0.62390 0.63997 0.67678 0.68156 0.73018 0.80518 0.87659 0.88031 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15986 0.83023 0.89479 0.76575 0.92373 1.12273 0.83184 -0.06507 0.27725 0.23526 1.15981 0.83024 0.89543 0.75614 1.04599 1.01379 0.84799 0.07375 0.10612 0.26219 1.17435 0.81424 0.73837 0.63093 0.80455 0.89900 0.92795 0.05038 0.15427 0.19021 1.17442 0.81398 0.77234 0.37418 0.92487 0.86026 0.78034 -0.03618 0.00480 0.18734 1.17447 0.81406 0.77480 0.49775 0.90197 0.90113 0.77034 0.02910 0.23214 0.21749 1.17439 0.81409 0.75644 0.51746 0.91881 0.91858 0.77463 0.01441 0.17720 0.23511 1.17426 0.81439 0.72877 0.67099 0.89529 0.90882 0.89876 0.18779 0.19139 0.19250 1.17444 0.81416 0.76028 0.50923 0.92928 0.90969 0.75869 0.05111 0.06131 0.21690 1.17442 0.81417 0.75859 0.50886 0.93895 0.89713 0.77009 0.13634 -0.03487 0.20447 1.17444 0.81416 0.77129 0.49525 0.86822 0.94027 0.76893 0.13497 0.17716 0.21603 0.51184 0.26030 0.51363 0.31823 0.51287 0.29720 0.50982 0.28208 0.51042 0.26967 0.50803 0.25241 0.51370 0.25616 0.51486 0.24486 0.51327 0.25397 0.51588 0.24106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C H H H H H H H H H H 0.023617 0.008551 -0.384245 0.143644 -0.313265 -0.301113 -0.662966 -0.185083 -0.168152 -0.360722 0.227858 0.168140 0.189934 0.208104 0.219913 0.239560 0.230138 0.240271 0.232761 0.243055 0.00000 -5.58866109e-01 -1.09874079e+00 -4.93889635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4205 -2.7927 -1.2553 3.3753 -44.6262 -57.2524 -62.2764 -3.4974 0.5629 0.6775 10.0921 -2.5341 -7.5580 -3.4974 0.5629 0.6775 -32.7568 -2.3355 -14.3616 -17.8229 0.7938 -4.0686 -2.7693 -0.7819 -7.8169 -6.9078 -2125.5007 -315.1639 -138.3514 0.4979 15.4261 11.3274 -16.0433 -19.6496 -31.9434 -427.4664 -429.0625 -82.0731 4.8323 -8.0384 5.4525 0 -419.7475907 3.517E-9 4.406E-5 7.5032237,-1.8840085,-5.6192152,-2.6001973,0.4184673,0.5036816 C01 [X(C8H10N2)] -0.5588661 -1.0987408 -0.4938896 @ -0.000049386 0.000055715 0.000043748 0.000052226 -0.000065691 -0.000035506 0.000132561 0.000006786 -0.000067298 -0.000021083 0.000088190 0.000100812 0.000010974 -0.000075477 -0.000055816 -0.000019057 -0.000031134 -0.000023967 -0.000123910 -0.000053137 0.000082550 0.000031224 -0.000027420 -0.000003932 0.000021020 0.000051882 0.000032666 -0.000090337 0.000023453 -0.000063394 -0.000012527 0.000018590 0.000014343 0.000001058 -0.000011396 0.000000358 0.000012934 0.000018051 0.000011569 0.000009455 -0.000004950 -0.000009421 0.000019723 0.000011940 -0.000022581 0.000034992 0.000015041 -0.000024687 -0.000010844 -0.000000435 0.000000482 -0.000008289 0.000001446 0.000007970 -0.000003278 -0.000017258 -0.000001103 0.000012545 -0.000004197 0.000013207 124.099 AuxInfo=1/0/N:7,3,8,9,6,10,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CC3C3C3CC3C3C3HHHHHHHHHH/rB:;s1;s2;s1s4;s4;s3;s6;s8;s2s9;s3;s3;s5;s7;s7;s7;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000175801 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:7,3,8,9,6,10,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CC3C3C3CC3C3C3HHHHHHHHHH/rB:;s1;s2;s1s4;s4;s3;s6;s8;s2s9;s3;s3;s5;s7;s7;s7;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21098.inp" -scrdir="/scratch/" chk=000175801-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000065 0.031175 0.011390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.2501512867 120 280 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:7,3,8,9,6,10,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CC3C3C3CC3C3C3HHHHHHHHHH/rB:;s1;s2;s1s4;s4;s3;s6;s8;s2s9;s3;s3;s5;s7;s7;s7;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.896574 0.000000 1.477153 4.371955 0.000000 2.463491 1.374429 3.800787 0.000000 1.301580 2.473120 2.388068 1.486054 0.000000 3.712403 2.447750 4.875886 1.422798 2.497308 0.000000 2.470973 5.120598 1.544403 4.735449 3.457860 5.854756 0.000000 4.905685 2.848428 6.180442 2.448124 3.794696 1.411500 7.098085 0.000000 5.130380 2.452525 6.548104 2.788811 4.274661 2.428806 7.360407 1.412531 0.000000 4.254016 1.360107 5.727304 2.338764 3.706333 2.760074 6.446330 2.429178 1.417867 0.000000 2.090806 4.841041 1.107807 4.411855 3.093631 5.531337 2.170705 6.792676 7.078883 6.182596 0.000000 2.176083 4.886067 1.117397 4.025277 2.540560 4.829108 2.194658 6.215772 6.811691 6.194998 1.798192 0.000000 2.118610 3.428745 2.621776 2.189610 1.116773 2.620952 3.743053 4.030365 4.822261 4.527966 3.383596 2.268453 0.000000 3.430894 6.187332 2.191167 5.741506 4.383351 6.803377 1.105199 8.093704 8.418759 7.524631 2.495464 2.542433 4.500474 0.000000 2.782829 5.103839 2.195905 4.635521 3.464840 5.623357 1.104240 6.838386 7.164964 6.358871 3.097071 2.542861 3.647931 1.794225 0.000000 2.677485 5.004205 2.183568 4.921108 3.843837 6.183042 1.103487 7.309073 7.359624 6.288107 2.523844 3.108891 4.390826 1.795205 1.786661 0.000000 3.996159 3.428120 4.897424 2.185055 2.695045 1.096050 5.925235 2.185291 3.431704 3.855483 5.595433 4.599863 2.339401 6.768932 5.647197 6.434940 0.000000 5.864285 3.943519 7.058420 3.446753 4.677893 2.182541 7.997328 1.095096 2.185932 3.433115 7.691248 6.970730 4.718070 8.958353 7.681970 8.284042 2.528665 0.000000 6.196565 3.427943 7.627566 3.882479 5.368508 3.434709 8.408705 2.192495 1.094599 2.185127 8.138006 7.906141 5.903493 9.477569 8.196039 8.359137 4.359019 2.544361 0.000000 4.874051 2.083415 6.343547 3.312646 4.555389 3.856383 6.944895 3.431768 2.188676 1.096793 6.712920 6.944725 5.473700 8.027265 6.911005 6.620444 4.951349 4.355622 2.526323 0.000000 C8H10N2 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 0 124.099 AuxInfo=1/0/N:7,3,8,9,6,10,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CC3C3C3CC3C3C3HHHHHHHHHH/rB:;s1;s2;s1s4;s4;s3;s6;s8;s2s9;s3;s3;s5;s7;s7;s7;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 4.2249156 0.5937208 0.5399801 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3043 LenP2D= 10768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 117 117 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -419.605257031717 -419.642379191530 -0.037122159813 -419.711587491038 -0.069208299508 -419.435554277084 0.276033213954 -419.712996373888 -0.277442096803 -419.747465483524 -0.034469109637 -419.747592531253 -0.000127047729 -419.747633524735 -0.000040993482 -419.747637505244 -0.000003980509 -419.747616160521 0.000021344723 -419.747616114227 0.000000046293 -419.747616280488 -0.000000166261 -419.747616320975 -0.000000040487 -419.747616329457 -0.000000008482 -419.747616329636 -0.000000000179 -419.747616329672 -0.000000000037 -419.747616329674 -0.000000000001 -419.747616330 17 4.176367882699e+02 -1.902092872760e+03 6.014583168739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27395222. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27388904. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 3.67D+02 1.59D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 1.07D+02 2.11D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 3.32D-01 8.22D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 8.37D-05 1.08D-03. 35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 1.15D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 1.25D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 2.92D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.322 -1.007 96.269 -6.604 2.624 52.129 293.672 -16.208 200.050 -21.552 11.416 79.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.100S 2017-09-21T04:59:11.000+02:00 -13.99945 -13.99475 -9.95075 -9.94104 -9.93906 -9.93184 -9.92495 -9.92406 -9.92116 -9.88273 -0.87153 -0.83745 -0.73790 -0.71340 -0.67452 -0.60314 -0.57758 -0.55339 -0.50957 -0.46621 -0.44508 -0.42889 -0.41064 -0.40280 -0.38321 -0.36761 -0.36289 -0.34537 -0.33155 -0.32423 -0.30025 -0.28560 -0.26202 -0.22814 -0.20132 -0.19203 -0.08901 -0.06093 -0.00379 0.08700 0.09136 0.09949 0.10866 0.11535 0.12206 0.12477 0.14176 0.16295 0.17524 0.17986 0.18352 0.19003 0.19992 0.21260 0.22749 0.23159 0.24464 0.25543 0.26736 0.28283 0.28969 0.30676 0.31958 0.32421 0.33370 0.33767 0.33825 0.35766 0.37151 0.38699 0.38923 0.39440 0.40188 0.41359 0.42743 0.45806 0.46721 0.48512 0.52587 0.53567 0.56714 0.59075 0.59830 0.61737 0.62391 0.63995 0.67680 0.68160 0.73018 0.80516 0.87659 0.88032 0.88957 0.91333 0.91688 0.95062 0.98190 1.00917 1.06336 1.07920 1.08729 1.09680 1.13727 1.16782 1.19855 1.27733 1.29714 1.38274 1.45665 1.50930 22.30168 22.46803 22.51889 22.52887 22.60231 22.62940 22.64211 22.72684 31.52000 31.54537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C H H H H H H H H H H 0.023666 0.008625 -0.384201 0.143472 -0.313313 -0.301086 -0.662915 -0.185076 -0.168120 -0.360718 0.227828 0.168145 0.189951 0.208088 0.219903 0.239547 0.230118 0.240275 0.232759 0.243050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C 0.023666 0.008625 0.011772 0.143472 -0.123362 -0.070968 0.004624 0.055200 0.064639 -0.117668 0.00000 -5.46982004e-01 1.19605889e+00 1.83346660e-01 1.66321679e+02 -1.00724352e+00 9.62686827e+01 -6.60358704e+00 2.62405494e+00 5.21288117e+01 -5.6675 -0.0010 -0.0008 -0.0007 11.5206 14.3553 40.6862 84.1003 105.9462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6490 84.0564 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1.2143 0.6184 0.7631 3.6687 0.8755 0.7977 2.1347 1.5447 1.2168 1.2510 1.2178 0.8584 1.8110 1.0560 2.2367 3.7074 1.4355 1.5985 1.3723 2.1710 2.8192 1.3201 1.3605 1.3924 7.7676 8.4793 11.7734 5.2870 5.2723 5.4542 5.8272 6.1863 6.2312 6.2554 6.2901 6.3891 6.5204 0.5450 4.3327 2.7954 5.1216 1.6753 5.4398 4.1263 5.0708 3.0975 9.4665 4.7242 3.0190 11.8744 38.5554 33.8443 5.3832 3.0570 3.4292 0.0634 5.4497 2.1570 16.3676 0.6564 6.2259 2.5779 4.5637 14.3033 5.4819 1.6298 0.1827 2.5318 11.8045 1.1390 11.8902 5.6704 10.2587 14.3846 25.1487 16.4631 13.1200 6.2350 17.7834 17.6088 19.2218 11.4444 182.3953 40.7996 18.4849 46.8739 30.9281 20.4899 1.4652 26.4392 25.2064 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.01 0.03 0.01 0.15 -0.01 0.08 0.04 -0.01 0.02 0.07 -0.01 0.05 0.12 -0.04 0.01 -0.07 0.06 -0.18 -0.16 -0.05 -0.01 -0.16 -0.01 -0.03 -0.08 0.03 -0.02 0.08 -0.07 0.30 -0.06 0.00 0.08 0.28 -0.02 0.04 0.25 0.05 -0.15 -0.15 0.12 -0.41 -0.06 0.05 -0.17 -0.41 -0.07 0.02 -0.12 -0.07 -0.02 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