Gaussian 09 GINC-KIMIK2070 CBGUSER 000149434 EM64L-G09RevD.01 30-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 102.0703 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1879.inp" -scrdir="/scratch/" chk=000149434.chk nprocshared=4 mem=3GB #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 000149434 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 7 7 8 8 8 7 17 4 6 8 4 5 7 9 6 10 11 12 13 14 15 16 1.4278 0.9727 1.3705 1.3704 1.445 1.3774 1.4167 1.4751 1.0822 1.3774 1.0813 1.0818 1.0951 1.0947 1.093 1.0931 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 1 1 1 3 3 12 2 2 2 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 6 8 8 5 7 7 3 9 9 6 10 10 5 11 11 3 12 13 12 13 13 14 15 16 15 16 16 107.534 109.5719 125.1556 125.2724 107.3704 126.275 126.3545 107.8402 121.0631 131.0965 107.3765 127.2039 125.4196 107.841 121.2259 130.933 110.0186 108.4516 107.8034 111.7723 110.9976 107.6638 109.1475 109.032 108.0549 109.6125 110.4491 110.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 17 17 17 6 6 8 8 4 4 8 8 4 4 4 6 6 6 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 3 12 13 3 9 3 9 5 11 5 11 14 15 16 14 15 16 2 9 2 9 6 10 6 10 1 12 13 1 12 13 2 11 2 11 64.9441 -57.5851 -173.8877 0.0067 179.8865 179.8932 -0.227 -0.0094 -179.9174 -179.8957 0.1963 -151.9567 -32.2454 87.8996 27.9123 147.6236 -92.2314 -0.0015 -179.8648 179.8726 0.0093 -0.0043 179.9325 -179.8782 0.0585 -89.862 30.6854 150.9027 89.9887 -149.4638 -29.2465 0.0083 179.9041 -179.9298 -0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 2152 LenP2D= 8046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.00D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00357 0.01081 0.01421 0.01709 0.02085 0.02102 0.02262 0.04387 0.04857 0.06297 0.06984 0.07420 0.07709 0.11511 0.14333 0.15016 0.15996 0.16004 0.16015 0.16057 0.16159 0.16944 0.22445 0.23096 0.23875 0.24920 0.27453 0.31452 0.34284 0.34445 0.34466 0.34517 0.35057 0.35762 0.35851 0.36026 0.36570 0.40747 0.41361 0.43774 0.49697 0.50388 0.52159 0.55552 RFO step: Lambda=-1.92133869D-07. 1 2 3 0.00095325 0.00000117 0.00000000 0.00000095 0.00000029 0.00000029 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 D35 2.80392 1.87341 2.63813 2.64509 2.77170 2.65517 2.72905 2.84133 2.05834 2.64364 2.05767 2.05735 2.09939 2.08589 2.08404 2.08422 2.09021 1.88082 1.89895 2.19203 2.19022 1.86434 2.19866 2.22017 1.89448 2.11748 2.27112 1.87761 2.20160 2.20397 1.88930 2.11194 2.28193 1.97373 1.92473 1.80098 1.91868 1.95309 1.88825 1.91564 1.91762 1.94805 1.88761 1.89669 1.89705 0.75953 -1.39672 2.87297 -0.01253 -3.13972 -3.08942 0.06658 0.01028 -3.13596 3.08725 -0.05898 -2.65856 -0.58504 1.52069 0.55828 2.63180 -1.54566 0.00978 3.13527 -3.13592 -0.01042 -0.00348 3.14125 -3.14090 0.00383 -2.10146 0.05811 2.15677 1.03520 -3.08841 -0.98975 -0.00410 -3.14044 3.13435 -0.00199 0.00018 -0.00010 -0.00006 -0.00006 0.00007 0.00005 -0.00004 -0.00003 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00006 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00104 -0.00004 -0.00005 0.00011 -0.00013 0.00000 -0.00003 -0.00021 0.00000 -0.00009 -0.00004 -0.00001 -0.00019 -0.00012 -0.00003 -0.00003 -0.00002 -0.00027 -0.00010 0.00013 -0.00008 -0.00005 -0.00025 0.00030 0.00009 -0.00010 0.00000 0.00003 -0.00028 0.00025 0.00003 -0.00024 0.00021 -0.00033 -0.00026 -0.00027 0.00030 0.00045 0.00009 0.00012 0.00008 0.00010 -0.00012 -0.00008 -0.00011 0.00256 0.00260 0.00275 -0.00024 0.00055 0.00071 0.00150 0.00026 0.00001 -0.00068 -0.00093 0.00002 -0.00001 -0.00002 0.00112 0.00109 0.00108 0.00012 -0.00076 -0.00020 -0.00109 0.00004 -0.00031 0.00037 0.00002 -0.00023 -0.00058 0.00003 -0.00062 -0.00097 -0.00036 -0.00018 0.00011 0.00016 0.00045 -0.00015 -0.00012 -0.00008 -0.00014 0.00019 0.00009 -0.00005 -0.00002 -0.00001 0.00015 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00025 -0.00007 0.00004 0.00000 -0.00001 0.00015 -0.00014 0.00007 0.00003 -0.00009 -0.00012 0.00018 -0.00006 0.00013 0.00002 -0.00015 0.00005 -0.00003 -0.00028 0.00026 0.00014 -0.00018 -0.00004 -0.00001 -0.00002 0.00001 0.00006 0.00000 0.00089 0.00054 0.00091 0.00025 0.00016 0.00076 0.00067 -0.00019 -0.00003 -0.00069 -0.00053 0.00075 0.00073 0.00071 0.00133 0.00132 0.00130 -0.00022 -0.00011 0.00006 0.00017 0.00010 0.00014 -0.00018 -0.00014 -0.00119 -0.00100 -0.00095 -0.00085 -0.00066 -0.00062 0.00005 -0.00013 0.00001 -0.00017 0.00089 -0.00016 -0.00013 -0.00004 0.00006 0.00009 -0.00007 -0.00023 -0.00001 0.00006 -0.00002 -0.00004 -0.00016 -0.00013 -0.00006 -0.00005 -0.00004 -0.00052 -0.00017 0.00017 -0.00008 -0.00006 -0.00010 0.00016 0.00016 -0.00007 -0.00010 -0.00009 -0.00010 0.00019 0.00016 -0.00023 0.00006 -0.00028 -0.00029 -0.00056 0.00056 0.00059 -0.00009 0.00008 0.00008 0.00008 -0.00011 -0.00002 -0.00011 0.00344 0.00314 0.00365 0.00002 0.00072 0.00147 0.00217 0.00007 -0.00002 -0.00137 -0.00146 0.00077 0.00073 0.00069 0.00245 0.00241 0.00237 -0.00009 -0.00088 -0.00014 -0.00092 0.00014 -0.00017 0.00018 -0.00012 -0.00142 -0.00158 -0.00092 -0.00147 -0.00163 -0.00098 -0.00013 -0.00002 0.00018 0.00028 2.80481 1.87325 2.63799 2.64505 2.77176 2.65526 2.72898 2.84110 2.05833 2.64370 2.05765 2.05731 2.09923 2.08576 2.08398 2.08417 2.09016 1.88030 1.89878 2.19220 2.19013 1.86429 2.19856 2.22033 1.89464 2.11741 2.27102 1.87753 2.20149 2.20416 1.88947 2.11171 2.28199 1.97345 1.92444 1.80043 1.91924 1.95368 1.88817 1.91572 1.91770 1.94812 1.88750 1.89667 1.89694 0.76297 -1.39358 2.87662 -0.01251 -3.13900 -3.08796 0.06874 0.01035 -3.13598 3.08589 -0.06044 -2.65779 -0.58431 1.52138 0.56073 2.63421 -1.54329 0.00968 3.13440 -3.13606 -0.01134 -0.00334 3.14109 -3.14072 0.00371 -2.10288 0.05654 2.15585 1.03373 -3.09004 -0.99073 -0.00423 -3.14047 3.13452 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000035 0.003955 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840051e-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 7 7 8 8 8 7 17 4 6 8 4 5 7 9 6 10 11 12 13 14 15 16 1.4838 0.9914 1.396 1.3997 1.4667 1.4051 1.4442 1.5036 1.0892 1.399 1.0889 1.0887 1.1109 1.1038 1.1028 1.1029 1.1061 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 7 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 1 1 1 3 3 12 2 2 2 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 6 8 8 5 7 7 3 9 9 6 10 10 5 11 11 3 12 13 12 13 13 14 15 16 15 16 16 107.7631 108.802 125.5943 125.4902 106.8191 125.9739 127.2065 108.5456 121.3226 130.1255 107.5794 126.1422 126.2782 108.2492 121.005 130.7451 113.0865 110.2789 103.1888 109.9322 111.9039 108.189 109.7582 109.8716 111.6149 108.1522 108.6726 108.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 17 6 6 8 8 4 4 8 8 4 4 4 6 6 6 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 3 12 13 3 9 3 9 5 11 5 11 14 15 16 14 15 16 2 9 2 9 6 10 6 10 1 12 13 1 12 13 2 11 2 43.5177 -80.0261 164.609 -0.718 -179.8926 -177.0109 3.8145 0.5888 -179.6772 176.8865 -3.3795 -152.3243 -33.5202 87.1289 31.9868 150.7909 -88.56 0.5601 179.638 -179.6749 -0.597 -0.1992 179.9806 -179.9604 0.2193 -120.4047 3.3297 123.5737 59.3129 -176.9527 -56.7087 -0.2351 -179.9341 179.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.345629 0.000000 2.378327 2.220908 0.000000 3.278352 1.370534 1.377441 0.000000 3.310816 2.220794 1.416737 2.251600 0.000000 4.374156 1.370384 2.251684 2.239339 1.377437 0.000000 1.427810 3.653541 1.475073 2.545091 2.580804 3.683237 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-0.11561 0.10574 -0.03618 -0.00273 0.00488 -0.02157 0.00520 0.01027 -0.00560 -0.04356 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 1.13231 0.85953 0.94576 0.88907 1.24703 1.13753 1.07652 0.48383 0.34127 0.31074 1.15915 0.83114 0.83969 0.60959 0.99125 1.00054 1.12406 0.03722 0.06186 0.38872 1.17428 0.81410 0.75653 0.32159 0.91701 0.89601 0.83215 -0.17553 -0.14895 0.22823 1.17426 0.81427 0.74874 0.47481 0.83152 0.94288 0.86958 0.05297 0.20230 0.27161 1.17429 0.81417 0.74719 0.52227 0.90211 0.93323 0.82270 0.07171 0.18188 0.25069 1.17430 0.81432 0.75739 0.42317 0.95488 0.81251 0.86303 0.11835 0.04834 0.25749 1.17428 0.81421 0.74032 0.65849 0.88099 0.97295 0.78833 0.12461 0.27306 0.07390 1.17420 0.81442 0.73963 0.68625 0.81484 0.93723 0.96804 0.09752 0.17666 0.20515 0.51826 0.22014 0.51703 0.22486 0.51711 0.23236 0.52305 0.28784 0.51986 0.25826 0.51492 0.25120 0.51513 0.25192 0.51587 0.24050 0.49938 0.16809 3.8883 1.9135 -0.5368 4.3668 -48.4950 -41.5194 -50.4865 -0.4041 4.1860 0.8662 -1.6614 5.3143 -3.6529 -0.4041 4.1860 0.8662 52.5729 -1.4680 3.1187 -4.6428 1.4367 -9.4287 -2.5727 3.4010 2.4352 -5.0945 -1101.8168 -248.0712 -104.9471 -2.3732 29.6880 -8.7026 -2.2006 -7.9383 6.1614 -188.7453 -187.8418 -63.2284 8.2436 -7.2177 -4.3569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.625073 0.000000 2.492366 2.273952 0.000000 3.633105 1.396036 1.405058 0.000000 3.215147 2.267749 1.444152 2.287797 0.000000 4.434280 1.399720 2.294129 2.273262 1.398956 0.000000 1.483772 3.730792 1.503566 2.591689 2.640512 3.756618 0.000000 5.985338 1.466720 3.693495 2.546323 3.686789 2.548387 5.090459 0.000000 4.092490 2.171710 2.265661 1.089228 3.358916 3.303307 3.014815 2.829021 0.000000 3.260506 3.321071 2.264092 3.340965 1.088874 2.223826 3.012407 4.695438 4.387835 0.000000 5.378289 2.171274 3.365626 3.300599 2.265066 1.088703 4.798169 2.824829 4.274507 2.754351 0.000000 2.139724 4.052878 2.152630 2.709979 3.522221 4.423116 1.110949 5.241981 2.704116 4.055563 5.505778 0.000000 2.041404 4.353581 2.171949 3.337845 2.975733 4.196416 1.103806 5.745582 3.805364 3.085725 5.166558 1.793924 0.000000 6.724247 2.112135 4.353918 3.389146 4.037825 2.720936 5.813923 1.102826 3.803799 4.927948 2.597983 6.079857 6.340792 0.000000 6.342906 2.113632 4.049731 2.728712 4.348153 3.388713 5.293987 1.102921 2.616238 5.403886 3.794015 5.233925 5.926416 1.786207 0.000000 6.230853 2.137738 4.195100 3.073697 4.192237 3.084839 5.542663 1.106091 3.262611 5.165741 3.272676 5.669722 6.332190 1.794642 1.794951 0.000000 0.991363 4.374059 2.560266 3.471714 3.229808 4.259748 2.020373 5.636650 3.909303 3.410880 5.171417 2.520090 2.855951 6.431313 6.058377 5.716548 0.000000 5.5019169 1.1640164 1.0278050 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= 98 98 98 98 98 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 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= 2146 LenP2D= 7987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.19D-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 -363.328018319047 -363.352185238114 -0.024166919068 -363.477411371118 -0.125226133003 -363.492946652492 -0.015535281374 -363.500435129577 -0.007488477086 -363.501218312801 -0.000783183224 -363.501224777370 -0.000006464569 -363.501225655082 -0.000000877712 -363.501227210228 -0.000001555146 -363.501227271945 -0.000000061717 -363.501227299387 -0.000000027442 -363.501227317396 -0.000000018010 -363.501227319825 -0.000000002429 -363.501227319864 -0.000000000039 -363.501227319869 -0.000000000005 -363.501227319875 -0.000000000006 -363.501227320 16 3.624136774068e+02 -1.576433510991e+03 4.863358831386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12749910. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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. 1.52978518e+00 7.52820392e-01 -2.11177433e-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 -0.031577794 -0.007584600 0.021170286 0.014307910 0.005937412 -0.003180952 -0.012940481 -0.006377092 -0.011440136 0.002568485 0.019805963 -0.002431479 -0.009167232 -0.017686413 0.001361886 0.013586257 -0.015296380 0.004857288 0.004204842 0.000456373 -0.015405666 -0.000795056 0.000505586 0.003204735 -0.000696239 0.004606261 -0.002127624 -0.004071151 -0.003906457 -0.000232520 0.003328696 -0.003208136 0.000621780 0.001344122 0.006390407 -0.010987978 -0.004394823 -0.004333583 0.001268103 0.006493609 -0.001256374 -0.000584864 0.003976760 0.005504247 -0.002293247 0.008840662 0.005581328 0.006359915 0.004991432 0.010861457 0.009840472 0.031577794 0.009258673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -363.512555802207 -363.512579991779 -0.000024189572 -363.512578648927 0.000001342852 -363.512580880267 -0.000002231340 -363.512580887345 -0.000000007078 -363.512580896438 -0.000000009093 -363.512580896787 -0.000000000349 -363.512580896812 -0.000000000026 -363.512580896817 -0.000000000005 -363.512580897 9 3.617589762748e+02 -1.560247592251e+03 4.786430379514e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12748581. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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 -18.741270 -14.050269 -9.945076 -9.934511 -9.919387 -9.919204 -9.892588 -9.884466 -0.905939 -0.899998 -0.735610 -0.664934 -0.642503 -0.593557 -0.510159 -0.497259 -0.475397 -0.417859 -0.417018 -0.396918 -0.386470 -0.369055 -0.366254 -0.344145 -0.326433 -0.319226 -0.266300 -0.212801 -0.195124 -0.187075 -0.006782 0.019897 0.072401 0.077420 0.083482 0.112631 0.119078 0.134487 0.138191 0.147281 0.156866 0.170442 0.175912 0.187265 0.208137 0.215909 0.229508 0.237549 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1.541680 2.402040 2.161791 1.782810 2.933292 2.306887 2.344158 3.059949 2.383338 2.358010 2.209822 2.745352 2.586048 3.046424 3.115754 2.739466 2.784642 3.035525 2.982523 2.641494 2.562890 2.588223 2.616803 2.744085 2.513441 2.882306 2.674910 2.927224 2.915340 3.546389 4.718987 57.407742 57.404266 57.394545 57.395529 57.397447 57.383803 80.073928 105.852981 3.617589762748D+02 PT532.100S 2017-07-30T15:52:47.000+02:00 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 -0.423566 -0.043228 0.384570 -0.382931 -0.420227 -0.223793 -0.501139 -0.613916 0.261595 0.258115 0.250525 0.189119 0.221886 0.233875 0.232958 0.243629 0.332530 0.00000 -9.91920 -9.89259 -9.88447 -0.90594 -0.90000 -0.73561 -0.66493 -0.64250 -0.59356 -0.51016 -0.49726 -0.47540 -0.41786 -0.41702 -0.39692 -0.38647 -0.36905 -0.36625 -0.34415 -0.32643 -0.31923 -0.26630 -0.21280 -0.19512 -0.18708 -0.00678 0.01990 0.07240 0.07742 0.08348 0.11263 0.11908 0.13449 0.13819 0.14728 0.15687 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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 1.13240 0.85946 0.94974 0.90527 1.16074 1.30130 0.96204 0.44809 0.51490 0.21244 1.15921 0.83115 0.83686 0.64393 0.97736 0.99277 1.11155 0.05405 0.09500 0.37586 1.17435 0.81418 0.75177 0.37853 0.89895 0.87990 0.82984 -0.14145 -0.13293 0.22984 1.17434 0.81429 0.75043 0.49820 0.82200 0.92844 0.85536 0.06346 0.19094 0.27314 1.17434 0.81420 0.74659 0.53623 0.89362 0.91611 0.81969 0.06667 0.18010 0.24559 1.17436 0.81436 0.75807 0.43809 0.93830 0.80602 0.85441 0.10444 0.06201 0.25277 1.17439 0.81422 0.73986 0.66402 0.83844 0.96070 0.79653 0.11396 0.23171 0.10683 1.17424 0.81446 0.73689 0.69540 0.79955 0.93564 0.96148 0.09550 0.18465 0.21171 0.51430 0.22401 0.51242 0.22487 0.51352 0.23838 0.51556 0.29693 0.51463 0.26587 0.51091 0.25397 0.51086 0.25432 0.51048 0.24794 0.48927 0.17793 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 -0.446373 -0.077735 0.317018 -0.370601 -0.393142 -0.202840 -0.440653 -0.609510 0.261682 0.262714 0.248099 0.187514 0.219503 0.235123 0.234827 0.241574 0.332801 0.00000 1.73357745e+00 6.34693025e-01 6.70153369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4063 1.6132 0.1703 4.6954 -50.4092 -43.9957 -48.0349 0.0412 1.8561 -0.7250 -2.9292 3.4842 -0.5550 0.0412 1.8561 -0.7250 72.2363 -4.0608 7.7126 2.4531 4.2592 -2.3742 -8.3573 2.1545 1.1143 -4.4063 -1232.7873 -239.9370 -108.9281 -22.2017 15.4677 -17.6429 8.9207 -18.7464 27.1245 -212.5703 -183.5178 -61.6798 12.0335 -1.6791 -7.6524 0 -363.5125809 7.947E-9 6.597E-5 -2.1778213,2.5904345,-0.4126132,0.0306105,1.3799904,-0.5390337 C01 [X(C6H9N1O1)] 1.7335775 0.634693 0.0670153 @ -0.000079058 -0.000017469 0.000223025 -0.000050605 -0.000021553 -0.000066187 -0.000096439 -0.000047354 0.000036928 0.000090795 -0.000061731 0.000043899 -0.000069130 -0.000021066 -0.000020771 0.000030150 0.000102184 0.000011847 0.000226483 0.000037724 -0.000171896 0.000057576 0.000024428 0.000060348 -0.000000799 -0.000019269 -0.000033543 0.000004224 0.000005755 0.000000157 -0.000001937 0.000018182 -0.000010785 -0.000047341 -0.000046172 0.000003311 -0.000015499 0.000043739 0.000014245 -0.000015095 0.000032931 -0.000001767 0.000004821 -0.000005388 0.000029906 0.000004852 -0.000004263 -0.000014371 -0.000042998 -0.000020679 -0.000104347 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000149434 EM64L-G09RevD.01 30-Jul-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:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4420.inp" -scrdir="/scratch/" chk=000149434-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149434 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| 0.000224 0.000062 0.022545 0.007142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.354161e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 356.3330179438 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:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.625073 0.000000 2.492366 2.273952 0.000000 3.633105 1.396037 1.405058 0.000000 3.215148 2.267748 1.444152 2.287797 0.000000 4.434280 1.399721 2.294129 2.273262 1.398955 0.000000 1.483772 3.730792 1.503566 2.591688 2.640512 3.756617 0.000000 5.985338 1.466720 3.693495 2.546323 3.686789 2.548386 5.090458 0.000000 4.092489 2.171710 2.265661 1.089228 3.358916 3.303307 3.014814 2.829022 0.000000 3.260507 3.321072 2.264092 3.340965 1.088875 2.223826 3.012406 4.695438 4.387835 0.000000 5.378290 2.171274 3.365626 3.300599 2.265066 1.088703 4.798168 2.824828 4.274507 2.754352 0.000000 2.139724 4.052877 2.152630 2.709978 3.522221 4.423116 1.110949 5.241981 2.704116 4.055563 5.505778 0.000000 2.041403 4.353581 2.171949 3.337845 2.975733 4.196416 1.103805 5.745582 3.805363 3.085725 5.166558 1.793923 0.000000 6.724246 2.112134 4.353918 3.389146 4.037825 2.720935 5.813923 1.102826 3.803799 4.927947 2.597982 6.079857 6.340791 0.000000 6.342906 2.113632 4.049731 2.728712 4.348153 3.388713 5.293986 1.102921 2.616238 5.403886 3.794014 5.233925 5.926416 1.786206 0.000000 6.230853 2.137737 4.195100 3.073697 4.192237 3.084839 5.542662 1.106090 3.262611 5.165741 3.272676 5.669721 6.332190 1.794642 1.794950 0.000000 0.991363 4.374060 2.560266 3.471714 3.229808 4.259748 2.020372 5.636650 3.909303 3.410880 5.171417 2.520090 2.855950 6.431313 6.058377 5.716548 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:8,5,6,4,7,3,2,1/CRV:2.3,3.3,4.3,6.3/rA:17ONC3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s3;s2s5;s1s3;s2;s4;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 5.5019181 1.1640164 1.0278050 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= 2146 LenP2D= 7987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.19D-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 -363.357930969718 -363.374448402380 -0.016517432661 -363.488325279034 -0.113876876655 -363.503412078368 -0.015086799334 -363.511612802829 -0.008200724461 -363.512580482817 -0.000967679989 -363.512587498824 -0.000007016007 -363.512588935085 -0.000001436261 -363.512578618122 0.000010316963 -363.512578689056 -0.000000070934 -363.512578682868 0.000000006189 -363.512578692739 -0.000000009872 -363.512578692898 -0.000000000158 -363.512578692919 -0.000000000022 -363.512578692924 -0.000000000005 -363.512578693 15 3.617589479254e+02 -1.560247556919e+03 4.786430123568e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12748745. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12743998. 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= 1.45D+02 6.89D+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= 4.39D+01 1.42D+00. 51 vectors produced by pass 2 Test12= 3.78D-15 1.85D-09 XBig12= 1.75D-01 5.85D-02. 51 vectors produced by pass 3 Test12= 3.78D-15 1.85D-09 XBig12= 2.56D-05 7.61D-04. 28 vectors produced by pass 4 Test12= 3.78D-15 1.85D-09 XBig12= 2.54D-09 1.46D-05. 2 vectors produced by pass 5 Test12= 3.78D-15 1.85D-09 XBig12= 4.45D-13 1.33D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.704 1.229 72.847 -4.330 0.860 47.186 161.737 6.046 135.510 -8.936 2.102 71.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285S 2017-07-30T15:54:19.000+02:00 -18.74128 -14.05027 -9.94508 -9.93451 -9.91938 -9.91921 -9.89258 -9.88446 -0.90594 -0.90000 -0.73561 -0.66493 -0.64250 -0.59356 -0.51016 -0.49726 -0.47540 -0.41786 -0.41702 -0.39692 -0.38647 -0.36905 -0.36625 -0.34414 -0.32643 -0.31923 -0.26630 -0.21280 -0.19513 -0.18707 -0.00678 0.01989 0.07238 0.07742 0.08348 0.11262 0.11907 0.13447 0.13819 0.14727 0.15686 0.17043 0.17591 0.18726 0.20813 0.21589 0.22947 0.23754 0.27275 0.29055 0.30581 0.32335 0.33204 0.34514 0.35387 0.37196 0.37926 0.38922 0.40143 0.42074 0.45916 0.46974 0.47583 0.49953 0.57280 0.61614 0.63460 0.64337 0.67854 0.70569 0.76430 0.81869 0.84008 0.86064 0.88077 0.92071 0.94767 0.96141 0.98847 1.03350 1.04291 1.05646 1.08086 1.13097 1.14601 1.18838 1.26052 1.38627 1.43207 1.62168 22.34287 22.49225 22.51908 22.60029 22.64681 22.74595 31.44988 41.48927 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 -0.446350 -0.077724 0.317151 -0.370636 -0.393189 -0.202938 -0.440692 -0.609568 0.261668 0.262722 0.248147 0.187515 0.219512 0.235140 0.234842 0.241593 0.332806 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 -0.113544 -0.077724 0.317151 -0.108968 -0.130467 0.045209 -0.033665 0.102007 0.00000 -1.76239633e+00 -5.17746878e-01 1.95727103e-01 9.57043346e+01 1.22944482e+00 7.28470302e+01 -4.32981888e+00 8.59589179e-01 4.71857143e+01 -10.1550 -0.0007 0.0003 0.0005 1.1342 15.5594 53.4281 71.9369 129.1339 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 53.4219 71.8839 129.1311 202.3435 243.2997 326.5147 358.9062 419.7282 594.9594 604.0199 667.2095 698.2713 713.2165 777.0637 849.3859 918.0639 957.5938 983.9689 986.3156 1053.7674 1086.1946 1116.1385 1148.3428 1175.7002 1240.8748 1284.2597 1348.1638 1361.2741 1382.1492 1409.8687 1430.2363 1473.5519 1473.7938 1488.3755 1503.8016 1558.8454 2956.6823 2983.8231 3054.3039 3072.4423 3103.4344 3208.4202 3213.2806 3235.1664 3553.4682 3.2306 1.0541 3.8494 3.6470 2.0373 1.3077 3.2955 3.2279 3.5102 3.3379 2.8015 1.5165 2.6778 1.5549 1.3377 6.0276 1.6720 4.3005 2.6123 1.5819 1.2030 1.3191 1.1522 1.5741 1.3774 1.2425 2.8534 3.8620 1.6766 4.0926 1.3442 1.0844 1.0632 1.1053 2.7383 5.1735 1.0686 1.0366 1.0945 1.0982 1.1013 1.0903 1.0979 1.1075 1.0661 0.0054 0.0032 0.0378 0.0880 0.0711 0.0821 0.2501 0.3351 0.7321 0.7175 0.7348 0.4356 0.8026 0.5532 0.5686 2.9932 0.9033 2.4532 1.4973 1.0350 0.8363 0.9682 0.8952 1.2820 1.2496 1.2074 3.0557 4.2165 1.8871 4.7930 1.6201 1.3873 1.3606 1.4427 3.6485 7.4069 5.5037 5.4379 6.0160 6.1083 6.2495 6.6128 6.6788 6.8296 7.9314 0.9246 0.0178 1.2687 7.4416 12.8808 147.0698 3.5519 10.7809 4.2132 10.9789 9.1873 4.6958 48.4132 76.6045 4.2457 99.5426 2.7480 6.7716 4.0767 1.6273 16.1152 11.3593 11.8992 74.4199 3.0161 14.4600 44.9937 1.2983 18.0065 2.0990 3.1985 13.8653 7.7002 11.6986 29.8140 11.4192 78.4520 72.9047 29.2764 26.2066 14.8506 0.6449 1.1490 2.5983 3.3267 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.07 0.21 -0.16 -0.03 0.00 -0.02 -0.01 -0.09 0.09 -0.05 -0.04 -0.01 0.05 -0.07 0.14 0.04 -0.01 0.07 -0.02 -0.12 0.07 -0.06 0.06 -0.13 -0.11 -0.04 -0.06 0.10 -0.10 0.21 0.07 0.01 0.09 -0.01 -0.15 0.38 -0.12 -0.38 -0.10 0.00 0.17 -0.02 -0.12 0.15 -0.29 -0.09 -0.10 -0.15 0.18 0.41 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.04 0.01 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.26 -0.53 0.19 -0.27 0.44 -0.20 0.53 0.02 0.03 0.00 -0.01 0.19 -0.14 -0.12 -0.02 0.00 0.07 0.00 0.08 0.18 0.03 0.04 0.23 -0.08 0.06 0.00 -0.08 0.02 -0.07 -0.03 0.05 0.00 -0.04 -0.05 -0.18 0.08 0.04 0.32 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