Gaussian 09 GINC-KIMIK2027 CBGUSER 000078492 EM64L-G09RevD.01 13-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 102.0703 0 1 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32303.inp" -scrdir="/scratch/" chk=000078492.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 000078492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 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 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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 4 8 3 7 11 4 9 10 5 6 12 8 13 14 15 16 17 1.3449 1.359 1.4566 1.4566 1.0201 1.5014 1.0972 1.0971 1.3538 1.4152 1.0804 1.3754 1.0804 1.0949 1.0944 1.0948 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 7 2 2 2 4 4 9 1 1 3 4 4 6 5 5 8 2 2 2 14 14 15 1 1 6 1 2 2 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 8 7 11 11 4 9 10 9 10 10 3 5 5 6 12 12 8 13 13 14 15 16 15 16 16 6 17 17 105.3918 110.946 109.5028 108.9241 111.9772 110.2676 110.2097 108.864 107.8832 107.5028 115.07 112.7817 132.1483 105.1365 127.3656 127.4979 106.1245 127.6081 126.2674 111.5588 109.423 111.2326 107.8876 109.1256 107.4712 110.5655 115.6342 133.8003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 7 7 7 11 11 11 3 3 3 11 11 11 2 2 9 9 10 10 1 1 3 3 4 4 12 12 5 5 13 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 8 8 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 3 5 6 17 4 9 10 4 9 10 14 15 16 14 15 16 1 5 1 5 1 5 6 12 6 12 8 13 8 13 1 17 1 17 -179.9904 -0.012 0.0157 179.9964 -179.5714 59.0497 -59.4772 60.1654 -61.2134 -179.7403 -61.0545 179.6379 61.0488 59.5519 -59.7557 -178.3448 59.5492 -120.4239 -178.2667 1.7602 -61.8942 118.1328 0.0039 -179.9862 179.9775 -0.0126 0.0058 179.9932 179.9959 -0.0167 -0.0135 -179.9894 179.9988 0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2141 LenP2D= 7933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.62D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00466 0.00943 0.01608 0.01841 0.02110 0.02296 0.02371 0.02490 0.05032 0.05421 0.06533 0.06981 0.07603 0.09990 0.11965 0.13138 0.15551 0.15956 0.16013 0.16065 0.16116 0.16385 0.21962 0.22593 0.22965 0.23997 0.30408 0.32301 0.32885 0.34018 0.34151 0.34272 0.34318 0.35536 0.35877 0.36017 0.36106 0.37163 0.39426 0.44196 0.45739 0.48620 0.53053 0.56340 RFO step: Lambda=-7.72629724D-08. 1 2 0.00089099 0.00000048 0.00000063 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.67184 2.65545 2.79688 2.78154 1.94121 2.82999 2.11642 2.09440 2.62287 2.73965 2.05728 2.61551 2.05636 2.11496 2.08634 2.09100 2.05289 1.86465 1.99634 1.95106 1.97838 1.96243 1.97503 1.87772 1.87200 1.91379 1.85989 2.05357 1.90211 2.32748 1.87693 2.19400 2.21225 1.86073 2.21743 2.20503 2.00056 1.91144 1.91185 1.88643 1.87381 1.87553 1.92035 2.01858 2.34426 3.13914 0.00365 -0.00207 3.13992 -3.12808 1.03068 -1.01909 0.87691 -1.24751 2.98591 -0.99581 -3.11903 1.11131 1.26892 -0.85430 -2.90715 1.27914 -1.87038 -2.82200 0.31166 -0.80900 2.32466 -0.00379 3.13433 -3.13796 0.00016 0.00248 -3.14125 -3.13560 0.00386 -0.00022 3.14087 -3.13970 0.00139 0.00014 0.00006 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00009 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00024 0.00018 0.00019 0.00007 0.00003 -0.00021 -0.00003 -0.00005 -0.00010 -0.00009 0.00001 -0.00009 -0.00002 -0.00007 -0.00005 -0.00002 0.00001 -0.00006 -0.00026 -0.00026 -0.00022 -0.00002 -0.00005 -0.00024 0.00000 0.00026 0.00007 0.00026 -0.00002 -0.00025 0.00003 -0.00010 0.00007 0.00012 -0.00009 -0.00002 0.00003 -0.00016 -0.00012 0.00014 0.00004 0.00008 -0.00007 -0.00013 0.00020 -0.00006 0.00007 -0.00003 -0.00007 0.00011 0.00015 0.00025 0.00091 0.00095 0.00106 -0.00037 -0.00046 -0.00039 -0.00121 -0.00130 -0.00123 0.00074 0.00058 0.00067 0.00050 0.00088 0.00071 -0.00008 -0.00004 0.00008 0.00011 0.00006 0.00011 0.00002 0.00007 -0.00002 0.00004 -0.00007 -0.00002 0.00012 0.00005 0.00008 0.00005 0.00002 0.00004 -0.00003 -0.00002 -0.00006 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00008 0.00009 -0.00019 0.00002 -0.00017 -0.00002 0.00018 0.00006 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00010 0.00001 -0.00006 0.00000 -0.00007 0.00006 -0.00012 0.00006 0.00043 0.00061 -0.00043 -0.00025 0.00013 0.00002 -0.00004 0.00007 -0.00005 -0.00010 -0.00024 -0.00024 -0.00023 -0.00018 -0.00018 -0.00016 0.00113 0.00090 0.00118 0.00095 0.00115 0.00092 -0.00056 -0.00021 -0.00034 0.00000 0.00029 0.00012 -0.00006 -0.00023 0.00009 -0.00014 0.00026 0.00003 0.00036 0.00023 0.00027 0.00012 0.00005 -0.00016 -0.00005 -0.00006 -0.00016 -0.00008 0.00001 -0.00012 -0.00001 -0.00007 -0.00003 -0.00003 0.00001 -0.00013 -0.00025 -0.00024 -0.00020 0.00000 -0.00008 -0.00016 0.00010 0.00007 0.00009 0.00010 -0.00004 -0.00006 0.00009 -0.00013 0.00003 0.00007 -0.00007 0.00000 0.00003 -0.00006 -0.00011 0.00008 0.00004 0.00001 0.00000 -0.00026 0.00026 0.00037 0.00067 -0.00046 -0.00032 0.00024 0.00017 0.00021 0.00098 0.00091 0.00095 -0.00062 -0.00070 -0.00062 -0.00139 -0.00147 -0.00139 0.00187 0.00148 0.00185 0.00145 0.00203 0.00164 -0.00063 -0.00025 -0.00026 0.00012 0.00035 0.00023 -0.00004 -0.00015 0.00007 -0.00010 0.00019 0.00001 2.67220 2.65567 2.79715 2.78166 1.94126 2.82983 2.11637 2.09434 2.62271 2.73957 2.05729 2.61540 2.05634 2.11489 2.08631 2.09098 2.05290 1.86452 1.99609 1.95082 1.97818 1.96244 1.97496 1.87756 1.87210 1.91386 1.85998 2.05367 1.90207 2.32742 1.87703 2.19387 2.21228 1.86080 2.21736 2.20503 2.00059 1.91139 1.91174 1.88651 1.87385 1.87555 1.92034 2.01832 2.34452 3.13951 0.00432 -0.00252 3.13961 -3.12784 1.03085 -1.01888 0.87789 -1.24660 2.98686 -0.99643 -3.11973 1.11069 1.26753 -0.85577 -2.90854 1.28102 -1.86891 -2.82015 0.31311 -0.80696 2.32630 -0.00443 3.13408 -3.13822 0.00028 0.00283 -3.14101 -3.13564 0.00371 -0.00015 3.14077 -3.13951 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000023 0.003819 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229399e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 4 8 3 7 11 4 9 10 5 6 12 8 13 14 15 16 17 1.4139 1.4052 1.48 1.4719 1.0272 1.4976 1.12 1.1083 1.388 1.4498 1.0887 1.3841 1.0882 1.1192 1.104 1.1065 1.0863 -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 = -0.0001|-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 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 4 3 3 7 2 2 2 4 4 9 1 1 3 4 4 6 5 5 8 2 2 2 14 14 15 1 1 6 1 2 2 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 8 7 11 11 4 9 10 9 10 10 3 5 5 6 12 12 8 13 13 14 15 16 15 16 16 6 17 17 106.8368 114.3818 111.7877 113.3527 112.4392 113.1611 107.5855 107.2577 109.6523 106.5641 117.6609 108.9828 133.355 107.5404 125.7068 126.7525 106.6117 127.0493 126.3388 114.6237 109.5177 109.5409 108.0843 107.3613 107.4601 110.0278 115.6562 134.316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 4 4 7 7 7 11 11 11 3 3 3 11 11 11 2 2 9 9 10 10 1 1 3 3 4 4 12 12 5 5 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 4 4 8 8 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 3 5 6 17 4 9 10 4 9 10 14 15 16 14 15 16 1 5 1 5 1 5 6 12 6 12 8 13 8 13 1 17 1 179.8596 0.209 -0.1186 179.9044 -179.2259 59.0534 -58.3896 50.2435 -71.4772 171.0798 -57.0558 -178.7072 63.6734 72.7036 -48.9479 -166.5673 73.2894 -107.165 -161.6886 17.857 -46.3523 133.1933 -0.2174 179.5837 -179.7918 0.0094 0.142 -179.9803 -179.6565 0.2213 -0.0127 179.9584 -179.8915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.913084 0.000000 2.402928 1.456608 0.000000 1.344895 2.452083 1.501382 0.000000 2.247552 3.596784 2.610508 1.353781 0.000000 2.247636 4.496694 3.688375 2.199114 1.415212 0.000000 4.262501 1.456649 2.400114 3.744958 4.856536 5.877725 0.000000 1.358974 4.135029 3.551573 2.150756 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0.19268 -0.15554 -0.04027 0.08415 -0.26619 0.17224 -0.26502 -0.14334 -0.05766 0.14267 0.04312 0.01741 -0.56126 0.22081 0.08437 0.56042 -1.04175 -0.63008 0.59675 0.92284 0.85807 -0.90743 1.65264 0.00249 0.03242 -0.97514 -0.16355 -0.29972 0.18893 -0.01236 0.05538 -0.22533 -0.01691 -0.00008 -0.16224 0.09228 0.06338 0.00442 0.02543 -0.01796 -0.00015 0.00000 -0.00020 -0.00026 -0.00019 -0.00004 -0.00044 0.00004 0.01814 -0.00454 0.00971 -0.06197 -0.07440 0.05014 0.03250 -0.08470 -0.13625 -0.14391 0.00087 0.08103 0.01683 -0.06053 -0.13847 -0.07422 0.06234 0.03621 0.05732 0.00025 0.00056 -0.00713 -0.00126 0.00288 0.00616 0.00893 0.01013 0.07253 -0.07478 0.00905 -0.01310 -0.00614 -0.00716 0.09966 -0.00435 -0.07973 0.01554 0.02647 -0.03254 0.01588 -0.08300 -0.05061 -0.13763 -0.00190 -0.01531 -0.05163 0.04731 -0.11048 0.04661 0.02989 0.01894 0.00233 0.10858 0.05446 0.00389 0.03823 -0.03226 0.00986 0.10909 0.00800 -0.01305 0.02762 -0.04176 -0.00692 0.02019 -0.05735 0.06329 -0.24011 0.01598 -0.07397 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-0.06128 1 O 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 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 1 O 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 1.13230 0.85931 0.96075 0.85807 1.09557 1.16491 1.20707 0.19166 0.26053 0.42449 1.15938 0.83096 0.84352 0.73696 0.91202 1.20883 0.92710 0.08173 0.45058 0.10465 1.17424 0.81418 0.73285 0.64746 0.85725 0.91898 0.89969 0.07117 0.21648 0.15907 1.17433 0.81399 0.77154 0.29037 0.94250 0.76440 0.86958 -0.12138 -0.06193 0.20209 1.17426 0.81420 0.74717 0.50438 0.89702 0.95312 0.82802 0.04805 0.22079 0.25546 1.17432 0.81422 0.75369 0.46348 0.93860 0.89551 0.81863 0.16713 -0.00976 0.26368 1.17423 0.81439 0.73560 0.67248 0.81538 0.94008 0.94953 0.09435 0.20615 0.24416 1.17436 0.81414 0.77113 0.43898 0.73806 0.98516 0.86104 0.06123 0.13472 0.22877 0.51992 0.27546 0.51626 0.25242 0.51243 0.23571 0.51487 0.21857 0.51474 0.22830 0.52066 0.29045 0.51727 0.24852 0.51658 0.25314 0.51503 0.22650 -0.2564 1.8781 0.3278 1.9236 -40.9605 -47.5908 -48.1448 -3.1364 0.6263 0.9897 4.6049 -2.0254 -2.5794 -3.1364 0.6263 0.9897 19.8360 -0.3468 -0.3141 16.1335 -3.7550 5.8233 -3.1221 -2.8603 0.9180 -0.2904 -1170.6314 -197.1309 -91.1432 9.0241 4.3406 -8.2705 2.7132 -8.3643 1.5544 -233.1343 -225.1540 -56.4097 5.6764 1.3833 3.5082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.137950 0.000000 2.491521 1.480044 0.000000 1.413876 2.474933 1.497565 0.000000 2.280827 3.577314 2.650110 1.387963 0.000000 2.285257 4.582433 3.774472 2.289349 1.449760 0.000000 4.479877 1.471928 2.481079 3.807396 4.902660 6.003084 0.000000 1.405201 4.345319 3.669750 2.263750 2.272609 1.384070 5.760368 0.000000 3.381779 2.179167 1.119963 2.119476 2.801959 4.150163 2.798132 4.367479 0.000000 2.690240 2.100017 1.108309 2.141833 3.394133 4.336695 2.701375 3.987596 1.786170 0.000000 3.400907 1.027243 2.091503 2.656369 3.444630 4.432777 2.102500 4.378334 2.577690 2.973286 0.000000 3.331569 3.969475 3.058324 2.208035 1.088666 2.275035 5.143578 3.326858 2.804955 3.901777 3.724119 0.000000 3.335652 5.597247 4.804116 3.342683 2.277486 1.088177 7.017717 2.210136 5.068437 5.391598 5.352326 2.756807 0.000000 5.130663 2.189047 2.803428 4.205180 5.120103 6.381840 1.119188 6.347652 2.656859 3.099258 2.618217 5.134562 7.344263 0.000000 5.135054 2.114557 3.422881 4.588687 5.640106 6.658128 1.104044 6.368380 3.796896 3.706772 2.395127 5.891199 7.646901 1.799615 0.000000 4.610921 2.116713 2.770394 4.139484 5.379467 6.398289 1.106512 5.984064 3.194366 2.523950 2.991469 5.731275 7.458879 1.793325 1.782236 0.000000 2.115803 5.137443 4.575937 3.265300 3.351792 2.279614 6.522118 1.086345 5.361984 4.753719 5.203082 4.389974 2.789584 7.209385 7.060729 6.655651 0.000000 6.3596240 1.0573527 0.9693175 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2136 LenP2D= 7861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.75D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -363.328997939899 -363.366638341825 -0.037640401925 -363.455917894637 -0.089279552813 -363.461498776814 -0.005580882177 -363.475388150067 -0.013889373253 -363.476053274815 -0.000665124748 -363.476061246955 -0.000007972140 -363.476063437752 -0.000002190798 -363.476109883390 -0.000046445638 -363.476109912816 -0.000000029425 -363.476109980349 -0.000000067534 -363.476109996681 -0.000000016331 -363.476109999788 -0.000000003107 -363.476109999891 -0.000000000104 -363.476109999903 -0.000000000011 -363.476109999903 0.000000000000 -363.476110000 16 3.624346988716e+02 -1.572665760485e+03 4.842316604265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747973. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00891394e-01 7.38886403e-01 1.28984538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005417151 -0.031348441 -0.005985624 -0.002084853 -0.010805276 0.000253373 0.016453169 0.002207991 -0.000669255 -0.069744548 0.027853727 -0.009886290 0.007265566 0.024315956 0.004310317 0.026186968 -0.005473771 0.004834170 -0.006436729 -0.006858343 0.004881471 0.039340849 -0.019451313 0.006420217 0.001545454 0.014741017 -0.004880247 -0.005678188 -0.003561965 -0.005133813 0.005464238 -0.002416183 0.009467163 -0.001659113 0.004105391 0.000129092 0.004871072 0.000824745 0.001161045 -0.008955719 0.013734593 -0.003426084 -0.004751231 -0.003453084 0.003657421 -0.000133541 -0.001691748 -0.005817468 0.003733754 -0.002723297 0.000684511 0.069744548 0.015040307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -363.489537889808 -363.489565089782 -0.000027199975 -363.489565040291 0.000000049491 -363.489565243809 -0.000000203517 -363.489565264227 -0.000000020419 -363.489565269045 -0.000000004818 -363.489565269249 -0.000000000204 -363.489565269277 -0.000000000027 -363.489565269286 -0.000000000010 -363.489565269 9 3.617354335465e+02 -1.555469222717e+03 4.761365682951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12746489. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 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 89 90 91 92 93 94 95 96 97 98 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 -18.819946 -13.978463 -9.953624 -9.947754 -9.932255 -9.910244 -9.905794 -9.904868 -1.008198 -0.818544 -0.725240 -0.695364 -0.624644 -0.573548 -0.537912 -0.497449 -0.471740 -0.430895 -0.407908 -0.387542 -0.378857 -0.371618 -0.360009 -0.338633 -0.333104 -0.324911 -0.308530 -0.244249 -0.200813 -0.163125 -0.031774 0.024666 0.071954 0.088293 0.102846 0.110203 0.124135 0.131301 0.139761 0.144001 0.154038 0.159365 0.179332 0.200217 0.202802 0.220594 0.247025 0.260767 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1S 2S 16 H 1S 2S 17 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 1 O 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 1.13241 0.85926 0.96140 0.88831 1.05755 1.14951 1.20733 0.21482 0.30822 0.43794 1.15935 0.83107 0.83561 0.73141 0.89943 1.22422 0.91978 0.09351 0.47310 0.12783 1.17429 0.81424 0.73082 0.66523 0.84314 0.92674 0.88195 0.06262 0.21751 0.14210 1.17446 0.81402 0.77169 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-2.2764 -2.9202 -3.0122 0.9984 1.2596 21.2940 -1.0924 1.8056 15.3837 -6.2125 6.8386 -3.5545 -2.3973 1.4996 1.2448 -1222.2840 -196.9765 -104.2993 13.7723 6.5640 2.3675 -3.5512 -8.0568 -6.8625 -242.1768 -236.9858 -57.4075 6.1285 3.4134 8.9191 0 -363.4895653 8.781E-9 4.705E-5 3.863501,-1.6924378,-2.1710633,-2.2394958,0.7422719,0.9364707 C01 [X(C6H9N1O1)] -0.0422553 0.6997805 0.1781473 @ 0.000005401 -0.000143847 -0.000075239 -0.000015599 -0.000026150 0.000034197 0.000042587 0.000022960 -0.000030705 -0.000047615 0.000188180 0.000089248 -0.000015902 -0.000061942 -0.000065827 -0.000045559 -0.000038217 -0.000003049 -0.000012343 0.000024086 -0.000009046 0.000113809 0.000068904 0.000051884 -0.000000193 -0.000013748 0.000002886 -0.000002346 -0.000002183 0.000015150 -0.000001716 0.000015620 -0.000006336 -0.000009172 -0.000002432 0.000001365 -0.000006699 0.000000442 -0.000007433 0.000005378 -0.000015612 0.000009078 0.000008216 -0.000002090 -0.000006354 0.000004485 0.000003519 0.000005575 -0.000022733 -0.000017489 -0.000005394 102.0703 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000078492 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9310.inp" -scrdir="/scratch/" chk=000078492-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 000078492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 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 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| 0.000237 0.000054 0.028749 0.013091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.276395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.1076501088 98 228 98 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.137949 0.000000 2.491521 1.480044 0.000000 1.413877 2.474933 1.497565 0.000000 2.280827 3.577314 2.650110 1.387963 0.000000 2.285258 4.582432 3.774472 2.289349 1.449760 0.000000 4.479876 1.471928 2.481079 3.807396 4.902660 6.003084 0.000000 1.405201 4.345319 3.669750 2.263750 2.272609 1.384071 5.760367 0.000000 3.381779 2.179167 1.119963 2.119476 2.801960 4.150163 2.798132 4.367479 0.000000 2.690240 2.100017 1.108310 2.141833 3.394132 4.336695 2.701375 3.987596 1.786170 0.000000 3.400907 1.027243 2.091502 2.656369 3.444629 4.432777 2.102499 4.378334 2.577690 2.973286 0.000000 3.331569 3.969475 3.058323 2.208035 1.088666 2.275035 5.143578 3.326859 2.804955 3.901777 3.724119 0.000000 3.335652 5.597246 4.804115 3.342683 2.277485 1.088177 7.017717 2.210136 5.068437 5.391598 5.352326 2.756807 0.000000 5.130663 2.189047 2.803428 4.205180 5.120103 6.381840 1.119189 6.347651 2.656859 3.099258 2.618217 5.134562 7.344262 0.000000 5.135053 2.114557 3.422881 4.588687 5.640105 6.658127 1.104043 6.368379 3.796895 3.706772 2.395127 5.891198 7.646901 1.799615 0.000000 4.610921 2.116713 2.770394 4.139484 5.379467 6.398288 1.106511 5.984064 3.194366 2.523951 2.991468 5.731274 7.458879 1.793325 1.782235 0.000000 2.115803 5.137444 4.575937 3.265301 3.351793 2.279614 6.522118 1.086345 5.361985 4.753720 5.203083 4.389975 2.789584 7.209385 7.060729 6.655651 0.000000 C6H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONCC3C3C3CC3HHHHHHHHH/rB:;s2;s1s3;s4;s5;s2;s1s6;s3;s3;s2;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;; 6.3596218 1.0573529 0.9693176 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= 2211 NPrTT= 11221 LenC2= 2136 LenP2D= 7861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.75D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -363.356877956995 -363.386492185790 -0.029614228795 -363.468088385514 -0.081596199724 -363.469243926171 -0.001155540657 -363.488597362672 -0.019353436501 -363.489492423050 -0.000895060377 -363.489508844632 -0.000016421582 -363.489513467929 -0.000004623297 -363.489572208409 -0.000058740480 -363.489572229772 -0.000000021363 -363.489572283240 -0.000000053468 -363.489572292433 -0.000000009194 -363.489572296257 -0.000000003824 -363.489572296446 -0.000000000189 -363.489572296462 -0.000000000016 -363.489572296465 -0.000000000003 -363.489572296 16 3.617354022959e+02 -1.555469083171e+03 4.761364584695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12746653. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12741254. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.78D-15 1.85D-09 XBig12= 1.24D+02 7.29D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.78D-15 1.85D-09 XBig12= 3.90D+01 1.71D+00. 51 vectors produced by pass 2 Test12= 3.78D-15 1.85D-09 XBig12= 1.65D-01 5.70D-02. 51 vectors produced by pass 3 Test12= 3.78D-15 1.85D-09 XBig12= 3.37D-05 9.09D-04. 27 vectors produced by pass 4 Test12= 3.78D-15 1.85D-09 XBig12= 4.23D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 3.78D-15 1.85D-09 XBig12= 5.48D-13 1.44D-07. InvSVY: IOpt=1 It= 1 EMax= 2.37D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.311 0.263 68.698 5.607 -0.859 48.261 146.121 -3.800 136.237 15.022 -4.798 75.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT306.200S 2017-06-13T10:09:27.000+02:00 -18.81995 -13.97847 -9.95363 -9.94776 -9.93225 -9.91024 -9.90580 -9.90488 -1.00820 -0.81854 -0.72524 -0.69537 -0.62465 -0.57355 -0.53791 -0.49745 -0.47174 -0.43090 -0.40791 -0.38754 -0.37886 -0.37162 -0.36001 -0.33863 -0.33311 -0.32491 -0.30853 -0.24425 -0.20082 -0.16313 -0.03178 0.02466 0.07196 0.08829 0.10284 0.11019 0.12413 0.13130 0.13976 0.14400 0.15404 0.15937 0.17932 0.20022 0.20279 0.22059 0.24703 0.26077 0.27653 0.28444 0.29058 0.29869 0.31806 0.32711 0.34844 0.35402 0.36411 0.37624 0.39140 0.39765 0.41912 0.43359 0.44487 0.47707 0.55533 0.58526 0.59161 0.63304 0.67523 0.72570 0.74796 0.76003 0.82305 0.83299 0.87569 0.88674 0.91913 0.95179 1.00026 1.03035 1.06828 1.10568 1.11693 1.12656 1.16008 1.22004 1.26820 1.36290 1.48226 1.70299 22.36694 22.43851 22.54677 22.58186 22.64524 22.71602 31.49067 41.49922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C H H H H H H H H H -0.216736 -0.295375 -0.458623 0.345710 -0.412549 -0.261659 -0.623301 -0.172657 0.195984 0.229180 0.263105 0.257970 0.250710 0.187462 0.226089 0.227897 0.256793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.216736 -0.032269 -0.033459 0.345710 -0.154579 -0.010949 0.018147 0.084136 0.00000 6.64372000e-02 7.17632220e-01 -6.05346160e-02 9.63111579e+01 2.63444083e-01 6.86979337e+01 5.60685105e+00 -8.59141295e-01 4.82613670e+01 -5.8529 -0.0006 0.0000 0.0005 6.2885 11.1898 54.1827 82.6690 113.6970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0424 82.6512 113.6933 225.0385 295.2021 308.8367 366.0303 594.7470 604.1619 648.3835 726.8635 737.6872 817.3035 868.1650 873.5977 876.8084 946.0921 951.2990 1013.7611 1048.3356 1102.6632 1128.7592 1134.7989 1151.5195 1195.4476 1222.7375 1254.0969 1351.6754 1363.6588 1432.8689 1445.3322 1463.9678 1470.3406 1488.0512 1493.5883 1590.0111 2853.7588 2863.4812 2997.8905 3009.5920 3077.7104 3215.6844 3231.2153 3266.5285 3470.2723 3.0077 2.2147 3.4822 1.2270 2.9467 2.4707 4.5487 3.1404 1.9493 2.0397 1.3348 3.4492 1.3043 4.9306 1.3921 3.8572 1.8978 1.9435 1.5234 2.7987 1.3543 1.8797 1.5525 3.0358 1.9571 2.0357 1.4007 1.4208 2.4225 1.1453 1.1832 1.0818 1.0808 4.6383 1.0593 6.8622 1.0685 1.0602 1.0857 1.0749 1.0985 1.0925 1.0983 1.1083 1.0754 0.0052 0.0089 0.0265 0.0366 0.1513 0.1388 0.3591 0.6545 0.4192 0.5052 0.4155 1.1059 0.5133 2.1895 0.6259 1.7472 1.0008 1.0363 0.9224 1.8122 0.9702 1.4111 1.1779 2.3717 1.6479 1.7932 1.2980 1.5294 2.6542 1.3854 1.4563 1.3660 1.3767 6.0512 1.3923 10.2214 5.1271 5.1217 5.7489 5.7362 6.1308 6.6563 6.7560 6.9673 7.6303 0.3699 2.9108 3.3392 1.8569 4.7113 5.2229 1.0673 19.3902 74.9817 52.6792 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