Gaussian 09 GINC-KIMIK2124 CBGUSER 000074120 EM64L-G09RevD.01 6-Jun-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 94.0483 0 1 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3341.inp" -scrdir="/scratch/" chk=000074120.chk nprocshared=8 mem=31GB #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 000074120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 5 16 7 4 6 7 5 8 9 10 11 12 13 14 15 1.4217 0.9724 1.2259 1.4529 1.4533 1.3854 1.5204 1.0964 1.0949 1.0943 1.094 1.0933 1.0937 1.0933 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 3 5 5 8 1 1 1 4 4 10 3 3 3 12 12 13 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 16 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 3 15 15 107.5694 117.4336 121.2837 121.2827 110.6728 108.1195 109.3648 109.3958 111.0796 108.1244 108.7437 108.7221 108.1052 111.0464 111.6505 108.4876 109.1487 108.8537 111.1226 109.6844 109.0348 108.9814 127.4839 120.5351 111.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 6 6 6 7 7 7 4 4 4 7 7 7 4 4 6 6 3 3 3 8 8 8 9 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 4 10 11 5 8 9 5 8 9 12 13 14 12 13 14 2 15 2 15 1 10 11 1 10 11 1 10 11 -62.3677 58.6584 176.2433 -90.0003 150.2021 32.6891 90.0041 -29.7935 -147.3065 58.7417 -60.9514 179.0236 -121.2627 119.0442 -0.9808 179.9961 0.3121 0.0007 -179.6834 -60.7411 179.6712 58.4531 58.2877 -61.3 177.4819 177.5731 57.9854 -63.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1801 LenP2D= 6802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.08D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00110 0.00387 0.00616 0.01071 0.01910 0.04963 0.05140 0.05621 0.06186 0.07441 0.07643 0.08564 0.09909 0.11908 0.12287 0.13291 0.15469 0.15887 0.16103 0.16708 0.17079 0.21686 0.22930 0.23324 0.24902 0.25718 0.31754 0.33338 0.33966 0.34112 0.34385 0.34416 0.34579 0.34949 0.35726 0.37818 0.39198 0.43517 0.47615 0.52846 0.83250 RFO step: Lambda=-1.67305912D-08. 1 2 0.00088345 0.00000052 0.00000058 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.76460 1.87210 2.38495 2.77453 2.77918 2.61990 2.92316 2.09456 2.10010 2.10132 2.08285 2.08964 2.09005 2.08195 2.10863 1.91573 2.07557 2.11420 2.09179 1.99628 1.88297 1.91812 1.91231 1.88052 1.86982 1.98343 1.94989 1.82165 1.88675 1.93456 1.88533 1.94160 1.92642 1.88120 1.90648 1.89412 1.91352 2.18896 2.14178 1.95238 -0.98901 1.15164 -3.09861 -1.07204 3.07865 1.04552 2.00832 -0.12417 -2.15731 1.22001 -0.89931 -2.98864 -1.86115 2.30271 0.21338 -3.11402 0.03896 -0.03422 3.11876 -0.97398 3.13418 1.07099 1.14243 -1.03260 -3.09579 -3.11212 0.99603 -1.06715 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00006 0.00006 -0.00002 0.00003 0.00005 -0.00007 -0.00002 -0.00001 0.00002 0.00005 0.00004 0.00007 0.00028 0.00024 0.00022 0.00054 0.00051 0.00048 -0.00062 -0.00066 -0.00060 -0.00088 -0.00092 -0.00086 -0.00017 -0.00018 0.00010 0.00008 0.00034 0.00037 0.00032 0.00037 0.00040 0.00035 0.00039 0.00042 0.00037 0.00004 0.00000 0.00001 0.00002 0.00005 -0.00003 -0.00015 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00009 0.00005 0.00001 0.00003 0.00008 -0.00011 0.00000 0.00007 -0.00008 -0.00002 -0.00004 0.00008 0.00009 -0.00002 -0.00010 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00109 -0.00101 -0.00110 -0.00053 -0.00061 -0.00050 -0.00110 -0.00118 -0.00107 -0.00097 -0.00088 -0.00094 -0.00040 -0.00031 -0.00037 0.00040 0.00031 -0.00018 -0.00026 -0.00110 -0.00110 -0.00103 -0.00097 -0.00098 -0.00091 -0.00103 -0.00103 -0.00096 0.00005 -0.00001 0.00000 0.00005 0.00006 -0.00003 -0.00009 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 -0.00005 0.00002 0.00001 -0.00002 0.00011 -0.00012 0.00003 0.00005 -0.00007 -0.00006 -0.00005 0.00009 0.00012 -0.00003 -0.00007 -0.00008 0.00006 0.00002 -0.00003 0.00007 -0.00004 0.00000 -0.00004 0.00004 -0.00104 -0.00097 -0.00103 -0.00026 -0.00037 -0.00029 -0.00056 -0.00068 -0.00059 -0.00158 -0.00153 -0.00153 -0.00128 -0.00123 -0.00123 0.00023 0.00013 -0.00008 -0.00018 -0.00076 -0.00073 -0.00071 -0.00060 -0.00058 -0.00055 -0.00063 -0.00061 -0.00059 2.76465 1.87209 2.38495 2.77458 2.77924 2.61987 2.92307 2.09459 2.10006 2.10131 2.08285 2.08964 2.09003 2.08193 2.10861 1.91578 2.07553 2.11422 2.09181 1.99626 1.88308 1.91800 1.91234 1.88057 1.86976 1.98337 1.94984 1.82173 1.88687 1.93452 1.88527 1.94152 1.92647 1.88122 1.90646 1.89419 1.91348 2.18896 2.14174 1.95242 -0.99005 1.15067 -3.09964 -1.07230 3.07828 1.04523 2.00775 -0.12485 -2.15790 1.21843 -0.90084 -2.99017 -1.86243 2.30148 0.21215 -3.11379 0.03910 -0.03430 3.11858 -0.97473 3.13344 1.07028 1.14183 -1.03318 -3.09634 -3.11275 0.99542 -1.06774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.002754 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.819560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 5 16 7 4 6 7 5 8 9 10 11 12 13 14 15 1.463 0.9907 1.2621 1.4682 1.4707 1.3864 1.5469 1.1084 1.1113 1.112 1.1022 1.1058 1.106 1.1017 1.1158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 3 3 3 5 5 8 1 1 1 4 4 10 3 3 3 12 12 13 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 16 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 3 15 15 109.7633 118.9217 121.1346 119.851 114.3785 107.8865 109.9004 109.5672 107.7457 107.133 113.642 111.7204 104.3728 108.1031 110.8419 108.0216 111.2454 110.3755 107.7846 109.2335 108.5249 109.6364 125.4182 122.715 111.8634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 6 6 6 7 7 7 4 4 4 7 7 7 4 4 6 6 3 3 3 8 8 8 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 4 10 11 5 8 9 5 8 9 12 13 14 12 13 14 2 15 2 15 1 10 11 1 10 11 1 10 -56.6659 65.9843 -177.5373 -61.4236 176.3936 59.9037 115.0681 -7.1147 -123.6046 69.9015 -51.5266 -171.2364 -106.6362 131.9356 12.2259 -178.4201 2.2325 -1.9606 178.692 -55.8047 179.5751 61.3634 65.4563 -59.1639 -177.3757 -178.3113 57.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 94.0483 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.052367 0.000000 2.841188 2.342939 0.000000 2.392052 3.637640 1.452928 0.000000 1.421659 4.380058 2.445891 1.520414 0.000000 3.907749 2.898608 1.453319 2.483710 3.280094 0.000000 3.069184 1.225948 1.385391 2.474021 3.280958 2.474352 0.000000 2.626805 3.790283 2.074579 1.096382 2.149622 3.339318 2.581276 0.000000 3.350605 4.379771 2.089238 1.094945 2.169811 2.581881 3.309927 1.774218 0.000000 2.053587 5.386470 3.399187 2.168887 1.094270 4.216790 4.233797 2.507004 2.510721 0.000000 2.045652 4.634801 2.715573 2.176223 1.094029 3.072406 3.701022 3.072494 2.552356 1.775828 0.000000 3.769080 3.651241 2.085661 2.739445 3.041310 1.093348 3.185203 3.769838 2.789049 3.946294 2.484483 0.000000 4.655477 3.627476 2.082246 2.751261 3.798678 1.093742 3.169300 3.522426 2.429685 4.564973 3.659262 1.788097 0.000000 4.537937 2.492863 2.110124 3.415647 4.168190 1.093301 2.571998 4.146158 3.630585 5.174470 3.933316 1.780571 1.780301 0.000000 2.775240 2.022771 2.068317 2.561904 3.242751 3.412216 1.102424 2.247734 3.528353 4.030284 3.931204 4.033063 4.018082 3.654698 0.000000 0.972427 4.212479 3.158399 2.559462 1.949705 4.431799 3.169324 2.367206 3.547896 2.281267 2.844014 4.477471 5.080404 5.059581 2.546185 0.000000 3.9286192 1.8896914 1.4740009 -9.94955 -9.92549 -0.96347 -0.95465 -0.86793 -0.70196 -0.65626 -0.59728 -0.52234 -0.48642 -0.45630 -0.44234 -0.41880 -0.40342 -0.38606 -0.36207 -0.34797 -0.33871 -0.33305 -0.28983 -0.23651 -0.20462 -0.19980 -0.01037 0.03213 0.07948 0.09148 0.09220 0.10015 0.10578 0.13015 0.14529 0.16714 0.17399 0.18489 0.19719 0.21313 0.22389 0.23716 0.24955 0.27064 0.30963 0.32939 0.33921 0.35224 0.36433 0.38757 0.39073 0.40298 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-0.33490 0.43241 -0.06462 -0.01092 0.54899 0.32963 0.00839 -0.01890 -0.35791 -0.11781 -0.08711 -0.19573 0.03044 -0.15047 -0.21531 -0.15319 -0.01198 -0.01026 0.03701 -0.03097 0.05372 -0.25411 -0.56054 -1.14134 -0.36185 -1.01625 -0.50447 0.50592 0.13018 0.05135 1.15579 0.31019 0.21090 -0.17905 -0.13207 0.11313 -0.56391 0.13321 0.02084 0.14127 -0.20257 -0.01352 -0.02828 0.01607 0.03345 0.00127 -0.04113 -0.00349 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.13230 0.85953 0.94666 0.89119 1.35061 0.99001 1.12399 0.51942 0.22713 0.35057 1.13247 0.85925 0.97264 0.83783 1.05665 1.24811 1.09555 0.24384 0.42418 0.36883 1.15917 0.83118 0.82723 0.62053 0.99257 0.99636 1.10719 0.11628 0.09315 0.29745 1.17428 0.81424 0.73815 0.60103 0.80409 0.95892 0.90184 0.04104 0.29277 0.12375 1.17434 0.81430 0.74795 0.56353 0.92768 0.74120 0.95079 0.12575 0.05570 0.20035 1.17420 0.81441 0.73574 0.68629 0.96071 0.84622 0.90701 0.21326 0.12693 0.16270 1.17451 0.81435 0.79628 0.32544 0.85856 0.86370 0.81136 0.08948 0.13769 0.16921 0.51788 0.25051 0.51647 0.26295 0.52130 0.27675 0.51899 0.25430 0.51750 0.25446 0.51663 0.25710 0.50738 0.21456 0.52067 0.33497 0.49983 0.16611 3.9894 -3.0542 -2.4880 5.6065 -49.8476 -41.1030 -41.6246 3.5943 -3.4089 -5.0721 -5.6559 3.0888 2.5671 3.5943 -3.4089 -5.0721 19.7955 6.0449 0.7732 2.0170 -12.2181 -7.3191 -2.5438 1.1866 -5.8718 -4.4356 -674.4723 -295.7947 -119.3750 19.1123 -7.5851 7.0387 2.8332 5.6813 4.0083 -164.8988 -123.9050 -70.4493 -13.1115 -6.8762 -4.6940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.573673 0.000000 3.012511 2.354345 0.000000 2.519546 3.673987 1.468219 0.000000 1.462965 4.663173 2.534435 1.546870 0.000000 3.651527 2.860789 1.470678 2.531220 3.138141 0.000000 3.642115 1.262060 1.386394 2.486503 3.575276 2.472798 0.000000 2.828048 3.794269 2.093763 1.108395 2.183984 3.439444 2.532728 0.000000 3.444458 4.343904 2.121674 1.111324 2.162353 2.818146 3.231639 1.785869 0.000000 2.140283 5.617368 3.460402 2.167542 1.111971 4.135594 4.451165 2.490004 2.449273 0.000000 2.038537 4.989150 2.829549 2.195645 1.102197 2.878670 4.057176 3.104564 2.513384 1.791554 0.000000 3.221915 3.488720 2.136412 2.909845 2.942947 1.105788 3.127093 3.877920 3.334242 3.990817 2.437448 0.000000 4.285990 3.723630 2.125746 2.766210 3.426878 1.106005 3.266256 3.751766 2.598588 4.248466 3.019758 1.803268 0.000000 4.465668 2.380303 2.089611 3.428321 4.151544 1.101720 2.513373 4.177077 3.745099 5.176858 3.939146 1.791838 1.804437 0.000000 3.680560 2.088086 2.078308 2.570984 3.676898 3.429512 1.115838 2.123682 3.365003 4.356440 4.413177 4.021541 4.121636 3.610482 0.000000 0.990673 4.542978 3.247686 2.696904 2.025298 4.192326 3.563350 2.598039 3.700700 2.456447 2.879155 3.945390 4.874197 4.917841 3.315705 0.000000 4.2848900 1.5646538 1.4212516 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1791 LenP2D= 6748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.47D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.369560995641 -362.275781819446 0.093779176195 -362.499316195799 -0.223534376353 -362.524891060936 -0.025574865138 -362.546823414733 -0.021932353797 -362.550102881890 -0.003279467157 -362.550235342902 -0.000132461012 -362.550243643088 -0.000008300186 -362.550244113556 -0.000000470468 -362.550322754089 -0.000078640533 -362.550322825145 -0.000000071057 -362.550322797261 0.000000027885 -362.550322860669 -0.000000063408 -362.550322861357 -0.000000000688 -362.550322861435 -0.000000000078 -362.550322861440 -0.000000000005 -362.550322861 16 3.613712466299e+02 -1.490817246895e+03 4.457995873087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8625187. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56955005e+00 -1.20160852e+00 -9.78838798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001645984 0.020329072 0.024171572 -0.045796029 0.004249635 0.022606970 -0.013929875 0.003527949 -0.004184131 -0.003519868 -0.001855959 0.000251705 0.008391043 -0.011896454 -0.004488229 0.000691435 -0.001161784 0.000832392 0.038025002 -0.005218368 -0.017329693 0.002533982 0.002852012 -0.007801652 0.001046351 -0.007270233 -0.002857253 0.010013198 -0.008830625 -0.005039647 -0.001392248 -0.000432663 0.005205793 0.002895486 -0.005285708 0.008046483 -0.001881498 -0.009671166 -0.001816169 -0.003889234 0.004505888 0.000730194 0.007435341 0.003181148 -0.006756385 0.001022898 0.012977255 -0.011571949 0.045796029 0.011986817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.559287486437 -362.559319160673 -0.000031674236 -362.559317038851 0.000002121822 -362.559320088676 -0.000003049825 -362.559320166398 -0.000000077722 -362.559320189497 -0.000000023098 -362.559320190195 -0.000000000699 -362.559320190205 -0.000000000010 -362.559320190203 0.000000000003 -362.559320190 9 3.608930914546e+02 -1.476161200773e+03 4.387791580750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624407. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.773610 -18.733257 -14.039835 -9.990488 -9.963370 -9.957430 -9.927722 -0.945265 -0.939719 -0.862434 -0.700649 -0.656611 -0.593057 -0.522441 -0.484876 -0.449231 -0.437385 -0.412414 -0.403026 -0.380783 -0.357853 -0.345810 -0.337435 -0.329508 -0.292206 -0.237271 -0.208763 -0.202835 -0.024232 0.025553 0.073062 0.086335 0.091771 0.094873 0.101263 0.127649 0.141312 0.151158 0.164805 0.175172 0.188912 0.197427 0.215600 0.229365 0.253840 0.272858 0.301923 0.315171 0.320133 0.342027 0.365533 0.379854 0.387375 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-0.16893 -0.15220 0.16215 -0.06769 -0.04937 -0.06956 -0.10959 -0.02677 -0.09143 -0.07463 0.14079 -0.73454 -1.16957 -0.60078 1.06955 0.31048 0.49323 0.11652 0.66568 0.54624 0.19368 -0.33117 -0.08434 0.24350 0.30017 0.05652 0.10045 0.14381 -0.19098 -0.01836 -0.01573 0.01439 0.02451 0.00650 -0.04045 -0.01048 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.13237 0.85949 0.94949 0.90246 1.35494 0.95259 1.12568 0.54322 0.19736 0.40326 1.13254 0.85920 0.97463 0.85782 1.03879 1.20388 1.12904 0.25715 0.43092 0.38386 1.15922 0.83116 0.82943 0.63513 0.98164 1.03421 1.06049 0.11280 0.16565 0.23645 1.17433 0.81428 0.73568 0.61189 0.79413 0.95287 0.89055 0.04066 0.26419 0.11942 1.17442 0.81432 0.74469 0.59743 0.91391 0.77308 0.89508 0.13371 0.09488 0.16029 1.17423 0.81444 0.73326 0.70126 0.97389 0.86259 0.85979 0.22562 0.14178 0.13814 1.17456 0.81437 0.79527 0.34800 0.84058 0.83026 0.83640 0.08701 0.15180 0.16122 0.51277 0.27307 0.50977 0.26971 0.51307 0.28719 0.51652 0.25294 0.51030 0.23886 0.51119 0.26942 0.50328 0.22149 0.51283 0.33525 0.48939 0.17377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.420859 -0.267821 -0.046186 -0.398015 -0.301811 -0.625012 -0.039466 0.214158 0.220517 0.199739 0.230536 0.250850 0.219388 0.275226 0.151912 0.336842 0.00000 1.56962674e+00 -7.99760849e-01 -9.71843647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9896 -2.0328 -2.4702 5.1138 -53.6655 -38.7191 -42.9235 3.5839 -4.8558 -3.9640 -8.5628 6.3836 2.1791 3.5839 -4.8558 -3.9640 26.0361 16.6367 -0.1324 6.3613 -8.9374 -7.6150 -6.4904 2.2595 -0.5914 -2.6828 -802.3489 -223.8185 -168.6380 35.8259 -47.0585 26.0049 12.4415 -24.5892 5.1879 -158.9212 -154.9337 -67.9446 -6.8263 -9.6365 -4.2303 0 -362.5593202 6.031E-9 1.728E-5 -6.3662107,4.7460705,1.6201402,2.6645501,-3.6101736,-2.947108 C01 [X(C4H9N1O2)] 1.5696267 -0.7997608 -0.9718436 @ -0.000012027 -0.000011776 0.000000902 -0.000015323 0.000010574 0.000011433 -0.000033102 0.000013937 -0.000015908 0.000054053 0.000015104 0.000024162 -0.000035379 -0.000009203 -0.000002409 -0.000025880 -0.000022567 0.000000263 0.000048642 -0.000004021 -0.000024282 0.000009679 0.000002269 -0.000007601 -0.000004130 0.000016294 -0.000003707 0.000009941 -0.000006336 0.000018712 -0.000005251 -0.000019806 0.000001753 0.000001100 0.000001646 -0.000008240 -0.000012597 0.000008791 -0.000008208 -0.000004362 -0.000005380 -0.000012404 0.000006099 0.000011275 0.000008857 0.000018537 -0.000000801 0.000016675 94.0483 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074120 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6692.inp" -scrdir="/scratch/" chk=000074120-Freq.chk nprocshared=8 mem=31GB #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 000074120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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 0.000049 0.058083 0.022050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.086733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 313.9296342453 88 204 88 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.573673 0.000000 3.012511 2.354345 0.000000 2.519546 3.673986 1.468220 0.000000 1.462966 4.663173 2.534435 1.546870 0.000000 3.651527 2.860789 1.470678 2.531220 3.138141 0.000000 3.642114 1.262060 1.386394 2.486503 3.575276 2.472798 0.000000 2.828048 3.794270 2.093764 1.108395 2.183984 3.439444 2.532728 0.000000 3.444458 4.343904 2.121674 1.111324 2.162352 2.818146 3.231639 1.785868 0.000000 2.140283 5.617368 3.460402 2.167542 1.111971 4.135594 4.451164 2.490004 2.449273 0.000000 2.038538 4.989150 2.829550 2.195646 1.102197 2.878670 4.057177 3.104565 2.513384 1.791554 0.000000 3.221915 3.488720 2.136411 2.909844 2.942947 1.105788 3.127093 3.877921 3.334242 3.990817 2.437448 0.000000 4.285989 3.723629 2.125745 2.766209 3.426877 1.106004 3.266256 3.751766 2.598588 4.248466 3.019758 1.803267 0.000000 4.465668 2.380303 2.089611 3.428321 4.151543 1.101721 2.513373 4.177078 3.745100 5.176858 3.939147 1.791838 1.804437 0.000000 3.680559 2.088086 2.078309 2.570984 3.676897 3.429513 1.115838 2.123683 3.365004 4.356440 4.413178 4.021540 4.121637 3.610482 0.000000 0.990672 4.542977 3.247686 2.696904 2.025298 4.192326 3.563350 2.598039 3.700699 2.456447 2.879156 3.945389 4.874196 4.917841 3.315705 0.000000 C4H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 4.2848888 1.5646542 1.4212519 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= 1830 NPrTT= 9219 LenC2= 1791 LenP2D= 6748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.47D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.381385461014 -362.236926509007 0.144458952007 -362.506346112412 -0.269419603405 -362.544851622312 -0.038505509900 -362.555695248766 -0.010843626454 -362.559199083317 -0.003503834551 -362.559286382255 -0.000087298938 -362.559293529213 -0.000007146958 -362.559294216054 -0.000000686841 -362.559334916858 -0.000040700804 -362.559334944488 -0.000000027630 -362.559334991471 -0.000000046983 -362.559335050388 -0.000000058917 -362.559335053962 -0.000000003574 -362.559335054103 -0.000000000141 -362.559335054118 -0.000000000015 -362.559335054116 0.000000000001 -362.559335054 17 3.608929530787e+02 -1.476161006209e+03 4.387790838304e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8624555. IVT= 43194 IEndB= 43194 NGot= 4160749568 MDV= 4153036889 LenX= 4153036889 LenY= 4153028704 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8619288. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 9.39D+01 6.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 5.87D+01 1.84D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 1.52D-01 4.44D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 3.23D-05 6.39D-04. 23 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 1.33D-09 4.13D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 1.15D-13 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.509 7.324 57.333 6.175 -2.152 47.826 115.876 21.934 93.381 18.488 -0.386 78.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT187.300S Tue Jun 6 20:24:05 2017 -18.77362 -18.73326 -14.03984 -9.99049 -9.96338 -9.95743 -9.92773 -0.94527 -0.93972 -0.86244 -0.70065 -0.65661 -0.59306 -0.52244 -0.48488 -0.44923 -0.43738 -0.41242 -0.40303 -0.38078 -0.35785 -0.34581 -0.33743 -0.32951 -0.29221 -0.23728 -0.20877 -0.20283 -0.02423 0.02555 0.07307 0.08635 0.09177 0.09487 0.10128 0.12764 0.14131 0.15116 0.16481 0.17517 0.18891 0.19744 0.21560 0.22933 0.25385 0.27284 0.30193 0.31517 0.32011 0.34203 0.36552 0.37985 0.38738 0.40249 0.42268 0.50617 0.58383 0.63510 0.63771 0.66583 0.70933 0.74494 0.78897 0.81349 0.81632 0.84043 0.86217 0.92333 0.94512 0.96309 0.99195 1.04524 1.06998 1.07503 1.10217 1.14934 1.19873 1.27032 1.35160 1.60813 1.63348 22.38342 22.45478 22.54295 22.58807 31.44766 41.45861 41.53359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.420844 -0.267809 -0.046278 -0.397975 -0.301820 -0.624955 -0.039472 0.214157 0.220517 0.199750 0.230547 0.250848 0.219367 0.275208 0.151912 0.336847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.083997 -0.267809 -0.046278 0.036699 0.128477 0.120468 0.112440 0.00000 1.50897489e+00 5.08240448e-01 1.23002953e+00 6.65088120e+01 7.32410274e+00 5.73333205e+01 6.17542110e+00 -2.15186359e+00 4.78258012e+01 -11.3529 -7.8105 -0.0006 -0.0005 0.0006 17.5993 32.6759 78.9484 140.0002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3633 78.9400 139.9710 212.5790 260.1737 296.6375 305.0413 361.3992 395.7795 508.7560 631.8257 826.9233 841.3514 944.1346 960.7592 1003.8479 1048.7671 1076.3657 1121.9611 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