Gaussian 09 GINC-KIMIK2024 CBGUSER 000138528 EM64L-G09RevD.01 12-Jul-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 100.0776 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15132.inp" -scrdir="/scratch/" chk=000138528.chk nprocshared=4 mem=7GB #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 000138528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 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 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 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 (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 1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 2 4 9 5 4 5 6 7 8 10 11 12 13 14 15 16 17 18 1.3439 1.364 1.0125 1.3357 1.3735 1.4078 1.4732 1.4728 1.4737 1.0947 1.0949 1.0947 1.095 1.0947 1.0949 1.0951 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 5 1 1 3 2 2 3 3 3 3 10 10 11 4 4 4 13 13 14 5 5 5 16 16 17 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 9 9 5 5 6 6 3 7 7 3 8 8 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.8324 118.148 128.0195 103.1233 104.4787 127.5652 127.956 105.8604 121.9628 132.1768 112.7051 119.4731 127.8218 111.6356 111.0352 110.3487 107.432 108.0707 108.1796 111.8203 110.3944 110.6625 107.9831 107.6656 108.1812 111.8712 110.6769 110.4093 107.6289 107.8842 108.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 2 2 9 9 1 1 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 1 3 3 3 2 2 2 3 3 3 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 2 2 4 4 4 4 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 3 7 3 7 3 8 1 7 1 7 2 8 2 8 10 11 12 10 11 12 13 14 15 13 14 15 16 17 18 16 17 18 0.0144 180.0 -0.0276 179.9217 179.9885 -0.0622 0.0046 179.996 0.0275 -179.9145 179.9784 0.0364 -0.0208 179.9887 -179.9714 0.038 21.3637 141.22 -98.8362 -158.6966 -38.8403 81.1034 -11.7419 108.5006 -131.7647 168.1923 -71.5652 48.1695 9.0428 129.0628 -111.1185 -170.9673 -50.9472 68.8714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2307 LenP2D= 8635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.38D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00114 0.00951 0.01417 0.01688 0.01711 0.01941 0.03168 0.03495 0.07275 0.07337 0.07355 0.07378 0.07435 0.07498 0.13839 0.15797 0.15968 0.15993 0.16017 0.16062 0.16070 0.16128 0.16660 0.17014 0.20111 0.24134 0.25381 0.26675 0.31264 0.34162 0.34237 0.34241 0.34251 0.34256 0.34277 0.34287 0.34459 0.34865 0.35937 0.36359 0.37730 0.42002 0.43752 0.45791 0.48780 0.53089 0.57993 RFO step: Lambda=-3.29566465D-08. 1 2 3 0.00132997 0.00000163 0.00000000 0.00000161 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.62845 2.62231 1.92256 2.59099 2.66192 2.71997 2.84833 2.84218 2.84129 2.08685 2.09234 2.09190 2.08799 2.08982 2.08849 2.08336 2.09131 2.09128 1.98105 2.07108 2.23106 1.80838 1.84225 2.22182 2.21912 1.84489 2.14016 2.29812 1.94820 2.09924 2.23574 1.94460 1.94946 1.94844 1.87498 1.87642 1.86571 1.94351 1.94822 1.94280 1.87628 1.87564 1.87372 1.91742 1.94646 1.94667 1.89024 1.89034 1.87066 0.00036 3.14043 -0.00035 -3.13670 -3.14025 0.00658 -0.00023 -3.14106 0.00018 3.13587 -3.14049 -0.00480 0.00003 3.14079 3.14071 -0.00172 -0.03491 2.06217 -2.13313 3.10780 -1.07831 1.00958 -0.10000 1.99714 -2.19265 3.04834 -1.13770 0.95569 0.00281 2.09880 -2.09345 -3.13788 -1.04189 1.04905 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00020 0.00010 0.00017 -0.00001 -0.00006 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00007 0.00004 0.00002 0.00002 -0.00021 -0.00002 0.00012 0.00024 0.00038 -0.00001 0.00010 0.00001 -0.00015 0.00019 0.00003 0.00000 -0.00012 -0.00018 -0.00030 0.00020 0.00011 0.00030 0.00042 0.00033 0.00052 -0.00081 -0.00083 -0.00078 -0.00062 -0.00064 -0.00059 -0.00237 -0.00242 -0.00243 -0.00223 -0.00229 -0.00229 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00010 0.00007 0.00003 -0.00002 -0.00001 -0.00009 0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00005 0.00005 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00002 0.00005 -0.00001 0.00014 -0.00037 -0.00014 0.00013 0.00043 0.00070 -0.00009 -0.00004 0.00008 -0.00023 0.00026 -0.00005 0.00000 -0.00005 -0.00018 -0.00023 -0.00094 -0.00092 -0.00089 -0.00071 -0.00070 -0.00066 -0.00199 -0.00201 -0.00195 -0.00164 -0.00166 -0.00159 -0.00010 -0.00011 -0.00013 -0.00004 -0.00005 -0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00003 -0.00002 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00008 0.00008 0.00000 0.00004 -0.00004 -0.00029 0.00012 0.00020 0.00004 -0.00007 0.00000 -0.00007 0.00009 -0.00002 -0.00005 -0.00002 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00009 0.00001 0.00016 -0.00058 -0.00016 0.00026 0.00067 0.00109 -0.00010 0.00006 0.00009 -0.00038 0.00045 -0.00002 0.00001 -0.00017 -0.00036 -0.00054 -0.00074 -0.00081 -0.00059 -0.00030 -0.00037 -0.00015 -0.00280 -0.00284 -0.00272 -0.00226 -0.00230 -0.00218 -0.00247 -0.00253 -0.00255 -0.00228 -0.00234 -0.00236 2.62842 2.62232 1.92255 2.59098 2.66192 2.71997 2.84830 2.84220 2.84126 2.08682 2.09232 2.09197 2.08800 2.08984 2.08847 2.08336 2.09132 2.09127 1.98105 2.07110 2.23103 1.80839 1.84224 2.22178 2.21916 1.84489 2.14008 2.29820 1.94820 2.09928 2.23570 1.94431 1.94958 1.94864 1.87502 1.87635 1.86571 1.94345 1.94831 1.94278 1.87623 1.87563 1.87377 1.91742 1.94645 1.94663 1.89019 1.89043 1.87066 0.00052 3.13985 -0.00051 -3.13645 -3.13958 0.00766 -0.00033 -3.14099 0.00027 3.13549 -3.14004 -0.00482 0.00004 3.14062 3.14035 -0.00226 -0.03565 2.06136 -2.13372 3.10750 -1.07868 1.00943 -0.10280 1.99430 -2.19537 3.04608 -1.14001 0.95351 0.00034 2.09627 -2.09600 -3.14016 -1.04423 1.04668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.004543 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 2 4 9 5 4 5 6 7 8 10 11 12 13 14 15 16 17 18 1.3909 1.3877 1.0174 1.3711 1.4086 1.4393 1.5073 1.504 1.5035 1.1043 1.1072 1.107 1.1049 1.1059 1.1052 1.1025 1.1067 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 4 4 5 1 1 3 2 2 3 3 3 3 10 10 11 4 4 4 13 13 14 5 5 5 16 16 17 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 9 9 5 5 6 6 3 7 7 3 8 8 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.5059 118.664 127.8301 103.6127 105.5531 127.3008 127.1461 105.7046 122.6221 131.6724 111.6237 120.2777 128.0986 111.4176 111.6956 111.6374 107.4286 107.5109 106.8972 111.3551 111.6249 111.3141 107.503 107.4664 107.3563 109.86 111.5238 111.5359 108.3027 108.3086 107.1808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 2 2 9 9 1 1 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 1 3 3 3 2 2 2 3 3 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 2 2 4 4 4 4 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 5 5 3 7 3 7 3 8 1 7 1 7 2 8 2 8 10 11 12 10 11 12 13 14 15 13 14 15 16 17 18 16 17 0.0206 179.9335 -0.0199 -179.7199 -179.9231 0.3768 -0.0132 -179.9694 0.0103 179.6721 -179.9369 -0.2751 0.002 179.9539 179.9493 -0.0988 -2.0003 118.1536 -122.2193 178.0635 -61.7826 57.8446 -5.7297 114.4278 -125.6296 174.6569 -65.1856 54.757 0.1609 120.2523 -119.9458 -179.7874 -59.696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0776 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.343895 0.000000 2.184287 2.284245 0.000000 1.363996 2.268896 1.373533 0.000000 2.098906 1.335742 1.407801 2.198956 0.000000 3.625280 3.706255 1.473197 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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 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|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 1.15917 0.83105 0.83971 0.69970 0.94884 1.01349 1.15145 0.12624 0.19630 0.44036 1.15991 0.83012 0.90158 0.77430 0.85269 1.09472 0.93057 0.01302 0.20847 0.29917 1.17419 0.81402 0.74562 0.37099 0.90363 0.91229 0.85272 -0.02572 -0.04993 0.23489 1.17427 0.81410 0.75811 0.26147 0.93548 0.82882 0.85073 -0.07072 -0.03968 0.20934 1.17429 0.81404 0.76731 0.30501 0.93429 0.85670 0.82799 -0.05211 0.06060 0.22939 1.17413 0.81432 0.72390 0.69952 0.93850 0.89138 0.93142 0.23358 0.16689 0.23207 1.17412 0.81435 0.72455 0.68681 0.88754 0.94040 0.93972 0.15241 0.24326 0.22750 1.17413 0.81433 0.72614 0.68429 0.89416 0.94294 0.92663 0.16842 0.24395 0.20706 0.49815 0.18579 0.51492 0.25888 0.51365 0.25434 0.51390 0.24909 0.51340 0.26445 0.51190 0.24066 0.51135 0.24352 0.51050 0.24220 0.51369 0.26618 0.51365 0.25834 -2.5137 -1.0453 0.0025 2.7223 -43.8244 -47.0416 -49.8978 -5.5824 -0.0185 0.0065 3.0969 -0.1204 -2.9765 -5.5824 -0.0185 0.0065 -3.1967 16.9207 -0.1196 -13.4257 5.1081 -0.3155 0.6168 1.2437 0.5282 0.0810 -762.2650 -452.0772 -70.1638 3.2221 0.0556 -26.7325 0.1505 0.2725 -1.5736 -199.9158 -138.4676 -88.3172 2.5191 -0.5055 0.6794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.390915 0.000000 2.228909 2.325103 0.000000 1.387666 2.323768 1.408626 0.000000 2.170766 1.371093 1.439348 2.267868 0.000000 3.701720 3.778959 1.507273 2.613311 2.638879 0.000000 2.537311 3.747434 2.657721 1.504017 3.756313 3.322872 0.000000 3.613665 2.493857 2.646312 3.739867 1.503544 3.277276 5.198630 0.000000 1.017374 2.080202 3.223347 2.166197 3.130326 4.665319 2.860215 4.507876 0.000000 4.076031 4.481717 2.169562 2.765951 3.529505 1.104311 2.932150 4.348915 4.931485 0.000000 4.301964 4.215695 2.175246 3.328040 3.003140 1.107219 4.059046 3.327376 5.271623 1.782662 0.000000 4.310502 4.203771 2.174344 3.348376 2.978674 1.106988 4.100980 3.277298 5.284376 1.783415 1.778723 0.000000 2.660386 4.029968 3.521983 2.166378 4.381073 4.379599 1.104917 5.877047 2.565586 4.032845 5.111390 5.118002 0.000000 3.238890 4.360743 3.060694 2.170479 4.242595 3.441656 1.105887 5.608059 3.575042 2.901693 3.934394 4.380648 1.782925 0.000000 3.297082 4.396081 2.999244 2.166068 4.224505 3.312740 1.105181 5.574667 3.671697 2.711747 4.202374 3.880957 1.781939 1.781462 0.000000 3.909974 2.573583 3.515516 4.381435 2.145303 4.339534 5.882788 1.102465 4.648543 5.387256 4.393384 4.345202 6.416891 6.350926 6.341301 0.000000 4.238030 3.233365 2.998837 4.194318 2.169408 3.302758 5.573335 1.106675 5.152734 4.366280 3.479273 2.929195 6.311302 6.059205 5.741830 1.790657 0.000000 4.237615 3.231741 3.001426 4.195872 2.169547 3.306799 5.573426 1.106660 5.152160 4.384685 2.983616 3.421896 6.338499 5.778004 5.996604 1.790712 1.781280 0.000000 3.1513343 1.8818454 1.2051793 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= 99 99 99 99 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2298 LenP2D= 8558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.46D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -343.464228831786 -343.516510695755 -0.052281863969 -343.632474311377 -0.115963615621 -343.466527388953 0.165946922424 -343.644033642808 -0.177506253855 -343.660991806864 -0.016958164056 -343.661075415694 -0.000083608830 -343.661077103679 -0.000001687985 -343.661077658228 -0.000000554549 -343.661107496883 -0.000029838655 -343.661107542474 -0.000000045591 -343.661107555438 -0.000000012964 -343.661107593619 -0.000000038181 -343.661107594516 -0.000000000897 -343.661107594563 -0.000000000047 -343.661107594570 -0.000000000007 -343.661107594569 0.000000000001 -343.661107595 17 3.426682949900e+02 -1.545833780924e+03 4.863545429315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745244. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.88953684e-01 -4.11247093e-01 9.95346092e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028485999 0.027096341 0.000003744 0.021601568 0.025843796 0.000338032 0.003498737 -0.009043905 -0.002949778 -0.020268495 0.006828878 0.001855495 0.028788233 -0.010903798 0.001389148 -0.000034229 -0.009674463 -0.000358298 -0.008762045 -0.003513773 -0.000276879 0.011573766 -0.005207314 0.000779538 -0.004669087 0.002552488 0.000137364 -0.005426438 -0.003278151 -0.001216947 0.004867764 -0.004265151 -0.002511874 0.001508721 -0.007017251 0.006316926 -0.003705225 0.004887922 0.000853451 -0.005654368 -0.003405282 -0.005617757 -0.003657561 -0.004464584 0.003290722 0.000664812 0.004925377 -0.000043078 0.003377314 -0.006281183 0.003816970 0.004782533 -0.005079947 -0.005806778 0.028788233 0.009697157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -343.670303085976 -343.670444452278 -0.000141366303 -343.670411790317 0.000032661962 -343.670411817018 -0.000000026701 -343.670411865469 -0.000000048450 -343.670411909655 -0.000000044186 -343.670411911284 -0.000000001628 -343.670411911441 -0.000000000157 -343.670411911452 -0.000000000012 -343.670411911456 -0.000000000003 -343.670411911 10 3.419521811462e+02 -1.529184641609e+03 4.784976831531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13744118. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -14.050437 -14.000259 -9.933621 -9.910120 -9.907244 -9.891275 -9.890314 -9.881948 -0.939214 -0.747432 -0.722867 -0.654373 -0.635730 -0.616824 -0.510117 -0.494039 -0.454653 -0.398401 -0.385621 -0.369999 -0.367995 -0.351686 -0.351150 -0.344555 -0.334276 -0.329237 -0.306903 -0.219891 -0.201541 -0.191165 -0.005113 0.037761 0.062256 0.084629 0.096457 0.119357 0.130992 0.140802 0.154710 0.161617 0.163595 0.167819 0.181080 0.181554 0.192166 0.213033 0.227586 0.245578 0.255310 0.269562 0.274020 0.289504 0.301597 0.305760 0.335335 0.352502 0.357979 0.388563 0.394524 0.405330 0.428469 0.439090 0.471686 0.484394 0.516606 0.517784 0.563148 0.567975 0.611821 0.613441 0.658022 0.720665 0.739781 0.814910 0.843052 0.890195 0.908318 0.948898 1.014611 1.022243 1.038826 1.057323 1.065968 1.112226 1.123514 1.129976 1.166590 1.246291 1.282237 1.321538 1.365448 1.455387 22.357706 22.556663 22.618246 22.640607 22.653407 22.753355 31.447213 31.540605 22.045458 22.048652 15.956385 15.955177 15.956400 15.954933 15.956671 15.956240 1.906299 1.859786 1.619492 1.466928 1.518803 1.496707 1.583991 1.601479 1.376116 0.995964 1.275962 1.179480 0.955051 1.381406 1.010450 1.129759 1.238007 1.324358 1.387122 1.925484 1.503901 1.409630 1.944687 1.551373 1.316513 1.098250 1.067803 1.098502 1.077907 1.091163 1.181115 1.224948 1.311807 0.961773 1.183897 1.225734 1.661439 0.954251 1.178805 1.228760 1.266631 1.572291 1.357971 1.528079 1.814851 1.761665 1.545336 2.000723 1.385363 2.114158 2.258462 1.855475 2.363744 1.455122 1.595465 1.843787 2.887365 3.439070 2.465250 1.939909 1.927123 1.961180 2.078615 2.350364 2.856978 2.552731 2.823285 3.150745 3.081732 3.029036 2.861878 2.526994 2.733906 2.556355 2.572040 2.787769 2.559574 2.604287 2.714758 2.646706 2.822009 2.689870 3.508323 4.009863 57.416667 57.416034 57.394558 57.388427 57.387547 57.389017 80.087643 80.052185 3.419521811462D+02 PT950.600S 2017-07-12T14:00:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.406325 -0.064564 0.067301 0.278074 0.082506 -0.805717 -0.790653 -0.782039 0.316056 0.226197 0.232009 0.237003 0.222141 0.247440 0.245130 0.247301 0.220135 0.228004 0.00000 -9.89128 -9.89031 -9.88195 -0.93921 -0.74743 -0.72287 -0.65437 -0.63573 -0.61682 -0.51012 -0.49404 -0.45465 -0.39840 -0.38562 -0.37000 -0.36799 -0.35169 -0.35115 -0.34455 -0.33428 -0.32924 -0.30690 -0.21989 -0.20154 -0.19116 -0.00511 0.03776 0.06226 0.08463 0.09646 0.11936 0.13099 0.14080 0.15471 0.16162 0.16360 0.16782 0.18108 0.18155 0.19217 0.21303 0.22759 0.24558 0.25531 0.26956 0.27402 0.28950 0.30160 0.30576 0.33534 0.35250 0.35798 0.38856 0.39452 0.40533 0.42847 0.43909 0.47169 0.48439 0.51661 0.51778 0.56315 0.56797 0.61182 0.61344 0.65802 0.72066 0.73978 0.81491 0.84305 0.89019 0.90832 0.94890 1.01461 1.02224 1.03883 1.05732 1.06597 1.11223 1.12351 1.12998 1.16659 1.24629 1.28224 1.32154 1.36545 1.45539 22.35771 22.55666 22.61825 22.64061 22.65341 22.75336 31.44721 31.54060 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 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 -14.05044 -14.00026 -9.93362 -9.91012 -9.90724 -9.89128 -9.89031 -9.88195 -0.93921 -0.74743 -0.72287 -0.65437 -0.63573 -0.61682 -0.51012 -0.49404 -0.45465 -0.39840 -0.38562 -0.37000 -0.36799 -0.35169 -0.35115 -0.34455 -0.33428 -0.32924 -0.30690 -0.21989 -0.20154 -0.19116 -0.00511 0.03776 0.06226 0.08463 0.09646 0.11936 0.13099 0.14080 0.15471 0.16162 0.16360 0.16782 0.18108 0.18155 0.19217 0.21303 0.22759 0.24558 0.25531 0.26956 0.27402 0.28950 0.30160 0.30576 0.33534 0.35250 0.35798 0.38856 0.39452 0.40533 0.42847 0.43909 0.47169 0.48439 0.51661 0.51778 0.56315 0.56797 0.61182 0.61344 0.65802 0.72066 0.73978 0.81491 0.84305 0.89019 0.90832 0.94890 1.01461 1.02224 1.03883 1.05732 1.06597 1.11223 1.12351 1.12998 1.16659 1.24629 1.28224 1.32154 1.36545 1.45539 22.35771 22.55666 22.61825 22.64061 22.65341 22.75336 31.44721 31.54060 0.59302 -0.00029 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09750 0.06258 0.03980 0.02200 -0.03811 -0.00916 -0.00871 0.00200 0.01519 -0.00005 -0.01020 0.00845 -0.00063 -0.02128 0.00336 -0.00645 0.00011 0.00227 -0.00239 0.01833 0.00001 -0.00003 -0.00012 0.00136 -0.06340 0.02199 -0.00835 0.00669 0.01145 0.02925 -0.00695 -0.02355 0.01289 0.00086 -0.00761 -0.00257 0.03767 0.00309 0.00890 0.00308 0.01671 -0.02129 -0.00672 -0.00283 0.01679 0.01671 0.00617 -0.01616 0.00190 -0.00917 0.00557 0.01289 -0.00340 0.00034 0.00228 0.01123 -0.02861 -0.02091 0.00489 0.00050 0.00154 -0.00072 0.02005 0.01474 -0.01685 0.02279 0.03527 -0.00744 -0.01186 0.01519 0.00249 -0.00351 -0.03457 -0.01525 0.01567 -0.00446 0.00024 0.00332 -0.00227 0.01102 -0.05479 0.05083 0.10271 -0.05285 -0.00723 0.00735 -0.00016 0.00205 -0.00161 0.00683 -1.65824 0.59398 0.44316 -0.00019 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.12487 0.08077 0.05160 0.02851 -0.04938 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0.30320 0.13700 -0.10715 -0.43066 -0.38179 -0.40900 -0.12658 -0.26578 -0.95569 -0.03273 1.25311 0.04256 -0.89015 -0.01030 0.95738 0.63456 0.70701 -0.98781 1.05323 -0.92007 -0.05062 -0.26038 -0.83063 -0.10835 -0.29760 -0.08509 -0.03674 -0.04361 0.02537 -0.09536 -0.05003 -0.01925 -0.02409 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 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|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 1.15925 0.83106 0.83773 0.72616 0.93185 1.00087 1.14478 0.15212 0.19584 0.45052 1.16006 0.83002 0.90786 0.80781 0.82023 1.07610 0.92489 0.02893 0.22212 0.31314 1.17429 0.81408 0.74354 0.42802 0.88349 0.89412 0.84192 -0.03899 -0.05426 0.24263 1.17436 0.81416 0.75722 0.30563 0.91873 0.81326 0.83700 -0.08914 -0.04032 0.21720 1.17439 0.81410 0.76617 0.34702 0.91769 0.84043 0.81181 -0.05853 0.04529 0.23452 1.17419 0.81434 0.72163 0.72137 0.93049 0.87623 0.92394 0.23526 0.17184 0.23014 1.17417 0.81437 0.72286 0.70418 0.87136 0.93317 0.93443 0.15212 0.24447 0.22932 1.17418 0.81436 0.72417 0.70357 0.87785 0.93806 0.92125 0.16653 0.23560 0.21004 0.49467 0.19005 0.51137 0.26415 0.50878 0.26146 0.50887 0.26259 0.50944 0.27110 0.50713 0.24780 0.50725 0.24871 0.50723 0.24902 0.50834 0.26848 0.50834 0.26859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.430176 -0.091166 0.071159 0.291910 0.107113 -0.799422 -0.780450 -0.765609 0.315284 0.224477 0.229760 0.228547 0.219463 0.245065 0.244048 0.243752 0.223174 0.223072 0.00000 -9.74458040e-01 -4.53829605e-01 -3.17864747e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4768 -1.1535 -0.0808 2.7335 -42.9487 -46.9821 -50.5149 -5.8981 -0.0080 -0.0356 3.8665 -0.1668 -3.6997 -5.8981 -0.0080 -0.0356 -4.3964 15.0354 -1.7748 -14.0737 4.1439 -0.3576 0.9438 0.4414 -0.2269 -0.3342 -789.2479 -466.0819 -72.0943 4.1894 -6.6764 -28.5622 -4.3334 -6.0382 -3.9231 -207.1455 -145.4047 -91.8295 -1.1439 -3.5126 -0.0134 0 -343.6704119 7.09E-9 1.757E-5 2.8746679,-0.124041,-2.7506269,-4.3850827,-0.0059643,-0.0264558 C01 [X(C6H10N2)] -0.974458 -0.4538296 -0.0317865 @ 0.000017956 0.000032626 -0.000056850 -0.000017074 -0.000000570 0.000001668 -0.000009825 0.000021329 0.000048307 0.000007578 -0.000068119 0.000011921 0.000001543 0.000001499 -0.000006058 0.000015774 -0.000002682 -0.000031602 -0.000006512 0.000001720 -0.000004608 0.000003973 -0.000006240 0.000004073 -0.000009257 -0.000004475 0.000015531 0.000001528 0.000018723 0.000009869 -0.000003608 0.000001413 0.000004078 0.000008761 -0.000014090 0.000008325 0.000001798 0.000000595 0.000019321 -0.000008947 0.000019910 -0.000010768 0.000007386 -0.000012073 -0.000013001 -0.000002241 0.000004859 -0.000001539 -0.000004065 0.000004573 -0.000000071 -0.000004769 0.000001003 0.000001404 100.0776 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138528 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15962.inp" -scrdir="/scratch/" chk=000138528-Freq.chk nprocshared=4 mem=7GB #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 000138528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 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 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 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 (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| 0.000098 0.000031 0.135845 0.040733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.710740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 365.0643695867 100 232 100 30 30 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.390916 0.000000 2.228909 2.325103 0.000000 1.387666 2.323768 1.408626 0.000000 2.170766 1.371092 1.439347 2.267868 0.000000 3.701720 3.778958 1.507273 2.613311 2.638878 0.000000 2.537311 3.747434 2.657720 1.504016 3.756313 3.322872 0.000000 3.613666 2.493857 2.646312 3.739868 1.503545 3.277276 5.198630 0.000000 1.017373 2.080202 3.223346 2.166197 3.130325 4.665318 2.860215 4.507876 0.000000 4.076032 4.481717 2.169562 2.765951 3.529505 1.104311 2.932150 4.348915 4.931485 0.000000 4.301965 4.215695 2.175246 3.328040 3.003140 1.107219 4.059046 3.327375 5.271623 1.782662 0.000000 4.310503 4.203771 2.174345 3.348377 2.978675 1.106988 4.100980 3.277298 5.284376 1.783415 1.778722 0.000000 2.660386 4.029968 3.521982 2.166378 4.381073 4.379598 1.104917 5.877046 2.565586 4.032845 5.111390 5.118002 0.000000 3.238890 4.360743 3.060693 2.170479 4.242595 3.441656 1.105887 5.608059 3.575043 2.901693 3.934394 4.380648 1.782925 0.000000 3.297082 4.396081 2.999244 2.166068 4.224504 3.312739 1.105181 5.574667 3.671697 2.711746 4.202374 3.880957 1.781939 1.781463 0.000000 3.909975 2.573583 3.515517 4.381435 2.145304 4.339534 5.882788 1.102466 4.648543 5.387257 4.393384 4.345203 6.416891 6.350927 6.341301 0.000000 4.238030 3.233365 2.998837 4.194318 2.169408 3.302758 5.573335 1.106675 5.152733 4.366280 3.479273 2.929196 6.311302 6.059204 5.741830 1.790658 0.000000 4.237615 3.231740 3.001426 4.195872 2.169547 3.306799 5.573425 1.106660 5.152159 4.384685 2.983616 3.421896 6.338499 5.778004 5.996603 1.790712 1.781280 0.000000 C6H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/CRV:4.3,5.3,6.3,8.2/rA:18NN2C3C3C3CCCHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 3.1513346 1.8818454 1.2051794 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= 2346 NPrTT= 11826 LenC2= 2298 LenP2D= 8558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.46D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -343.492345702780 -343.534276929533 -0.041931226753 -343.637857188578 -0.103580259045 -343.424786727293 0.213070461285 -343.647619340984 -0.222832613691 -343.670316703064 -0.022697362079 -343.670427126399 -0.000110423335 -343.670430953873 -0.000003827474 -343.670432401152 -0.000001447280 -343.670433321446 -0.000000920294 -343.670433330768 -0.000000009322 -343.670433386542 -0.000000055774 -343.670433408395 -0.000000021853 -343.670433412171 -0.000000003777 -343.670433412294 -0.000000000123 -343.670433412301 -0.000000000008 -343.670433412310 -0.000000000009 -343.670433412 17 3.419520860988e+02 -1.529184492818e+03 4.784976037202e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13744286. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13741147. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.27D+02 7.44D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 5.39D+01 2.33D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 1.09D-01 5.48D-02. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 3.72D-05 1.10D-03. 28 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 1.52D-09 5.00D-06. 3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 1.19D-13 5.09D-08. 1 vectors produced by pass 6 Test12= 3.68D-15 1.75D-09 XBig12= 1.49D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.247 1.984 81.722 -0.089 0.079 48.207 156.938 3.328 153.350 -0.125 0.151 75.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356S 2017-07-12T14:02:41.000+02:00 -14.05043 -14.00026 -9.93362 -9.91013 -9.90725 -9.89128 -9.89032 -9.88195 -0.93922 -0.74743 -0.72287 -0.65437 -0.63573 -0.61683 -0.51012 -0.49404 -0.45466 -0.39840 -0.38563 -0.37000 -0.36800 -0.35169 -0.35115 -0.34455 -0.33427 -0.32924 -0.30690 -0.21989 -0.20154 -0.19117 -0.00512 0.03776 0.06225 0.08462 0.09646 0.11936 0.13099 0.14080 0.15471 0.16161 0.16359 0.16782 0.18108 0.18155 0.19217 0.21303 0.22758 0.24557 0.25531 0.26956 0.27401 0.28950 0.30159 0.30576 0.33532 0.35250 0.35800 0.38854 0.39452 0.40534 0.42848 0.43908 0.47167 0.48438 0.51659 0.51778 0.56315 0.56797 0.61181 0.61344 0.65801 0.72067 0.73978 0.81489 0.84305 0.89020 0.90832 0.94890 1.01462 1.02224 1.03884 1.05732 1.06597 1.11223 1.12351 1.12997 1.16659 1.24629 1.28224 1.32153 1.36544 1.45537 22.35770 22.55666 22.61824 22.64061 22.65340 22.75335 31.44721 31.54060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.430196 -0.091161 0.070991 0.291952 0.107133 -0.799394 -0.780441 -0.765569 0.315279 0.224481 0.229776 0.228563 0.219466 0.245074 0.244064 0.243751 0.223165 0.223066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.114917 -0.091161 0.070991 0.291952 0.107133 -0.116573 -0.071838 -0.075587 0.00000 -9.46631812e-01 5.10328643e-01 4.31598389e-03 9.42471253e+01 1.98445920e+00 8.17224471e+01 -8.89719571e-02 7.85325840e-02 4.82069137e+01 -24.6821 -11.3924 -0.0005 -0.0004 -0.0001 6.9123 12.5029 53.7721 110.8347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.9296 53.7584 110.8289 153.8857 223.6449 250.5819 269.4614 326.2863 452.7089 562.0946 566.5442 649.4855 675.6931 680.6617 748.1657 935.4613 962.8760 980.4156 1027.3448 1038.4611 1055.8069 1093.9144 1134.3365 1217.0804 1286.8364 1380.2630 1393.5094 1401.4230 1409.3788 1445.0971 1460.1566 1467.1907 1470.4251 1474.3270 1478.0536 1480.0587 1502.6940 1594.3311 2966.6066 2974.9595 2977.8995 3038.1425 3048.0151 3058.2548 3072.7425 3076.7975 3099.6467 3615.6762 1.0270 1.0266 1.0456 2.5780 2.4658 2.5303 3.4532 3.7901 2.7379 4.1818 1.6283 2.3456 3.9681 4.0496 4.1710 2.0817 1.6562 1.6355 1.3617 1.4329 1.5709 2.7736 3.5503 4.6936 2.5875 2.0732 1.2752 1.2280 1.2676 2.0423 1.0491 1.0475 1.5883 1.0571 1.0717 1.8205 1.8386 5.3978 1.0373 1.0378 1.0367 1.0979 1.0977 1.0984 1.0978 1.0984 1.0974 1.0818 0.0003 0.0017 0.0076 0.0360 0.0727 0.0936 0.1477 0.2377 0.3306 0.7785 0.3079 0.5830 1.0674 1.1054 1.3756 1.0733 0.9047 0.9262 0.8468 0.9105 1.0317 1.9555 2.6915 4.0963 2.5246 2.3271 1.4590 1.4209 1.4835 2.5128 1.3178 1.3286 2.0233 1.3538 1.3795 2.3496 2.4462 8.0840 5.3789 5.4116 5.4168 5.9710 6.0085 6.0526 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