Gaussian 09 GINC-KIMIK2120 CBGUSER 000017045 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 90.0596 0 1 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18789.inp" -scrdir="/scratch/" chk=000017045.chk nprocshared=8 mem=21GB #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 000017045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 7 17 4 5 6 8 9 10 11 12 13 14 15 16 18 1.2243 1.4667 1.3651 1.0161 1.5324 1.5324 1.5332 1.0962 1.0955 1.0963 1.0942 1.0964 1.0964 1.0962 1.0963 1.0942 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 7 2 2 2 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 17 17 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 18 18 122.563 118.8636 118.5735 108.5864 108.5693 109.3776 110.0666 110.1009 110.1031 111.1842 111.3223 111.143 107.8664 107.2739 107.8707 112.9703 111.1527 110.6655 107.4292 106.7915 107.5692 111.0525 110.7197 112.8854 107.6462 107.4136 106.8733 128.6931 120.8652 110.4418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 7 7 7 17 17 17 3 3 17 17 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 5 6 4 5 6 1 18 1 18 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 -179.9949 -60.3357 59.8309 -0.0273 119.6319 -120.2015 -0.0093 179.9845 -179.977 0.0168 59.4252 179.7225 -60.0027 -59.2945 61.0029 -178.7223 179.1489 -60.5537 59.7211 66.1481 -54.7044 -174.1676 -175.1217 64.0258 -55.4374 -53.5664 -174.4189 66.1179 55.1334 174.6634 -65.5671 -64.1091 55.421 175.1905 174.3561 -66.1139 53.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10333 LenC2= 2058 LenP2D= 7758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.23D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00333 0.00339 0.00814 0.01351 0.02154 0.04686 0.05396 0.05484 0.05591 0.05643 0.05649 0.05669 0.05792 0.06095 0.07893 0.14273 0.14721 0.15055 0.15381 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16023 0.16053 0.16225 0.22362 0.23802 0.29145 0.29806 0.30242 0.33084 0.33901 0.34088 0.34093 0.34102 0.34108 0.34117 0.34179 0.34336 0.34673 0.37968 0.44740 0.48027 0.81890 RFO step: Lambda=-6.89953235D-08. 1 2 0.00067167 0.00000038 0.00000051 0.00000035 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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.39039 2.83474 2.60463 1.93372 2.92464 2.93201 2.93195 2.09126 2.08503 2.09125 2.08301 2.08845 2.08843 2.08844 2.08838 2.08297 2.11067 2.19504 2.04487 2.04328 1.86028 1.91305 1.91315 1.92520 1.92506 1.92599 1.94139 1.91734 1.94107 1.88133 1.89935 1.88138 1.92406 1.93286 1.91750 1.89704 1.89907 1.89263 1.93304 1.91710 1.92388 1.89259 1.89726 1.89930 2.19776 2.13471 1.95072 3.14147 -1.05825 1.05812 -0.00059 2.08287 -2.08395 -0.00002 -3.14150 -3.14114 0.00057 1.06260 -3.13902 -1.05759 -1.01295 1.06862 -3.13314 3.13820 -1.06342 1.01801 1.05751 -1.04257 -3.13290 3.10061 1.00053 -1.08980 -1.05109 3.13201 1.04168 1.04421 3.13435 -1.05615 -0.99887 1.09127 -3.09923 -3.13043 -1.04029 1.05240 0.00003 0.00004 -0.00009 0.00002 -0.00006 -0.00004 -0.00003 0.00003 0.00000 0.00003 0.00002 0.00001 0.00006 0.00001 0.00006 0.00001 0.00007 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00010 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00004 0.00010 -0.00002 0.00002 0.00000 0.00007 -0.00008 -0.00008 0.00006 0.00007 -0.00003 0.00006 0.00002 0.00006 -0.00004 -0.00007 -0.00004 0.00011 0.00002 0.00001 -0.00003 -0.00008 -0.00003 0.00002 0.00000 0.00012 -0.00003 -0.00004 -0.00007 -0.00008 0.00007 0.00002 -0.00001 0.00006 -0.00008 0.00001 0.00007 -0.00007 0.00003 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00055 0.00050 0.00052 0.00061 0.00057 0.00059 0.00072 0.00068 0.00070 -0.00060 -0.00062 -0.00063 -0.00067 -0.00069 -0.00071 -0.00077 -0.00079 -0.00081 0.00006 0.00014 -0.00021 0.00004 -0.00033 -0.00016 -0.00014 0.00005 0.00002 0.00006 0.00001 0.00000 0.00015 0.00000 0.00015 -0.00001 0.00010 -0.00007 -0.00017 0.00023 -0.00009 -0.00001 0.00008 -0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00004 0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00010 0.00000 -0.00007 -0.00003 -0.00001 0.00010 -0.00003 -0.00002 -0.00006 0.00001 0.00013 -0.00008 -0.00005 0.00021 0.00014 0.00023 0.00027 0.00020 0.00029 0.00006 0.00006 0.00000 0.00000 -0.00040 -0.00037 -0.00037 -0.00033 -0.00030 -0.00030 -0.00037 -0.00033 -0.00033 0.00065 0.00064 0.00060 0.00053 0.00052 0.00048 0.00053 0.00052 0.00048 -0.00078 -0.00074 -0.00068 -0.00071 -0.00067 -0.00061 -0.00071 -0.00067 -0.00061 0.00002 0.00010 -0.00020 0.00003 -0.00023 -0.00015 -0.00012 0.00008 0.00000 0.00009 0.00004 0.00002 0.00018 0.00002 0.00018 0.00003 0.00020 -0.00009 -0.00014 0.00023 -0.00002 -0.00009 0.00000 0.00005 0.00006 0.00001 0.00008 -0.00001 0.00010 0.00000 -0.00013 -0.00004 0.00008 0.00005 0.00011 -0.00003 -0.00015 -0.00006 0.00001 0.00011 0.00009 -0.00004 -0.00010 -0.00006 0.00005 -0.00002 -0.00003 0.00020 0.00020 0.00015 0.00028 0.00027 0.00022 0.00009 0.00004 0.00002 -0.00004 -0.00043 -0.00039 -0.00039 -0.00033 -0.00029 -0.00029 -0.00041 -0.00037 -0.00037 0.00120 0.00115 0.00112 0.00114 0.00109 0.00107 0.00125 0.00120 0.00118 -0.00138 -0.00136 -0.00131 -0.00139 -0.00136 -0.00132 -0.00149 -0.00147 -0.00142 2.39042 2.83485 2.60442 1.93376 2.92441 2.93187 2.93183 2.09134 2.08503 2.09134 2.08306 2.08847 2.08862 2.08846 2.08855 2.08300 2.11087 2.19495 2.04473 2.04351 1.86025 1.91296 1.91315 1.92525 1.92512 1.92600 1.94147 1.91733 1.94117 1.88132 1.89923 1.88134 1.92414 1.93291 1.91760 1.89701 1.89892 1.89256 1.93304 1.91721 1.92396 1.89255 1.89716 1.89924 2.19781 2.13469 1.95069 -3.14151 -1.05805 1.05827 -0.00031 2.08314 -2.08372 0.00008 -3.14146 -3.14112 0.00053 1.06218 -3.13940 -1.05797 -1.01328 1.06833 -3.13343 3.13779 -1.06379 1.01764 1.05871 -1.04143 -3.13178 3.10175 1.00162 -1.08873 -1.04984 3.13321 1.04286 1.04283 3.13299 -1.05746 -1.00025 1.08991 -3.10054 -3.13192 -1.04176 1.05097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.002686 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097229e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 7 17 4 5 6 8 9 10 11 12 13 14 15 16 18 1.2649 1.5001 1.3783 1.0233 1.5477 1.5516 1.5515 1.1066 1.1033 1.1066 1.1023 1.1052 1.1052 1.1052 1.1051 1.1023 1.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 7 2 2 2 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 17 17 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 18 18 125.7662 117.1627 117.0711 106.586 109.6095 109.6155 110.3059 110.2977 110.3513 111.2335 109.8554 111.2151 107.7922 108.8249 107.7951 110.2407 110.7449 109.8644 108.6922 108.8088 108.4395 110.7548 109.8418 110.2299 108.4374 108.7052 108.822 125.9224 122.3096 111.768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 7 7 7 17 17 17 3 3 17 17 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 6 4 5 6 1 18 1 18 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 -180.007 -60.6331 60.6257 -0.034 119.3399 -119.4014 -0.0009 -179.9945 -179.9739 0.0326 60.8826 -179.8524 -60.5953 -58.0378 61.2272 -179.5157 179.8057 -60.9293 58.3278 60.591 -59.7351 -179.5021 177.6521 57.326 -62.441 -60.2231 179.4508 59.6838 59.829 179.5852 -60.5127 -57.2308 62.5254 -177.5725 -179.3604 -59.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.334967 0.000000 2.933336 1.466687 0.000000 4.407809 2.435585 1.532377 0.000000 3.065342 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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 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 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|17 H 1S|2S|18 H 1S|2S 1.13245 0.85927 0.97058 0.84562 1.26432 1.11630 1.02522 0.40403 0.24801 0.38252 1.15919 0.83114 0.83040 0.68454 0.97559 0.97329 1.16870 0.07101 0.15221 0.50405 1.17440 0.81411 0.74135 0.42472 0.81636 0.83218 0.90291 0.00029 -0.03230 0.01074 1.17422 0.81424 0.72605 0.70334 0.88650 0.91379 0.92702 0.16667 0.23287 0.21241 1.17421 0.81428 0.72563 0.68644 0.94342 0.91319 0.87179 0.23033 0.20470 0.14402 1.17421 0.81429 0.72567 0.68677 0.94364 0.90835 0.87640 0.22972 0.19674 0.15117 1.17447 0.81431 0.79689 0.32484 0.88636 0.92448 0.73851 0.12455 0.11607 0.16341 0.51429 0.26555 0.51236 0.25413 0.51425 0.26528 0.51038 0.21718 0.51415 0.27396 0.51429 0.27811 0.51414 0.27408 0.51414 0.27790 0.51035 0.21762 0.49823 0.19510 0.52118 0.32417 -3.0830 2.7056 0.0756 4.1026 -49.5251 -40.0765 -44.3262 4.3039 0.1010 0.1106 -4.8825 4.5661 0.3164 4.3039 0.1010 0.1106 -3.5804 10.7885 0.2146 5.2961 8.8192 0.2493 5.4123 1.1652 0.2594 0.0128 -625.4680 -219.7795 -219.2013 27.3633 0.8095 1.2518 0.6165 -0.4032 -0.0242 -132.5246 -135.9016 -77.0619 0.2721 0.2996 -4.2989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.354904 0.000000 3.003398 1.500081 0.000000 4.470106 2.443543 1.547655 0.000000 3.176539 2.493952 1.551555 2.543461 0.000000 3.176505 2.494014 1.551521 2.543307 2.547335 0.000000 1.264942 1.378308 2.562594 3.783784 3.126055 3.126097 0.000000 4.847130 2.708534 2.204650 1.106647 2.788711 3.516696 4.033786 0.000000 5.182195 3.413661 2.184624 1.103350 2.792201 2.789561 4.681319 1.785567 0.000000 4.845621 2.705860 2.204414 1.106641 3.516658 2.790560 4.031310 1.799906 1.785596 0.000000 2.510900 2.750805 2.192195 3.503851 1.102282 2.793666 2.866632 3.794008 3.808903 4.365105 0.000000 3.677945 2.752806 2.200779 2.775985 1.105159 3.514848 3.419835 2.562848 3.124963 3.799377 1.793663 0.000000 4.089009 3.452816 2.189515 2.804145 1.105151 2.784676 4.155368 3.155921 2.599064 3.819830 1.794965 1.793148 0.000000 3.679223 2.753789 2.200872 2.775191 3.514922 1.105154 3.421215 3.800106 3.119903 2.564194 3.811280 4.370468 3.797532 0.000000 4.088213 3.452652 2.189172 2.804310 2.783657 1.105121 4.154943 3.818653 2.596571 3.159915 3.138211 3.797008 2.563564 1.793096 0.000000 2.510207 2.750083 2.192011 3.503605 2.794094 1.102260 2.865763 4.365147 3.807155 3.794777 2.587318 3.811117 3.140273 1.793787 1.795070 0.000000 3.230227 1.023282 2.167687 2.476182 3.234027 3.234468 2.056836 2.488551 3.567667 2.484829 3.658047 3.247993 4.145313 3.249478 4.145712 3.657596 0.000000 2.087556 2.071002 3.493941 4.484846 4.114505 4.114520 1.116918 4.581342 5.483172 4.578018 3.896106 4.218684 5.178454 4.220088 5.178150 3.895085 2.261725 0.000000 3.9807832 1.8688800 1.7818851 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 2080 NPrTT= 10333 LenC2= 2054 LenP2D= 7726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.53D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.443243941943 -326.385054873813 0.058189068130 -326.586446119519 -0.201391245705 -326.535669862018 0.050776257501 -326.659399365066 -0.123729503048 -326.682474445910 -0.023075080845 -326.682816145890 -0.000341699980 -326.682851518058 -0.000035372168 -326.682854991673 -0.000003473615 -326.682883637329 -0.000028645656 -326.682883790265 -0.000000152935 -326.682883784697 0.000000005567 -326.682883802572 -0.000000017875 -326.682883807638 -0.000000005066 -326.682883807679 -0.000000000041 -326.682883807684 -0.000000000005 -326.682883808 16 3.254760246505e+02 -1.417949910381e+03 4.377231592836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10127249. IVT= 45266 IEndB= 45266 NGot= 2818572288 MDV= 2809374242 LenX= 2809374242 LenY= 2809365337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21295698e+00 1.06448181e+00 2.97520753e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017915091 -0.054089186 -0.001447362 -0.001743176 0.000999180 0.001223702 -0.005673787 -0.010233166 -0.001312945 -0.000483764 0.005001047 0.000339016 -0.003548989 -0.007433963 -0.009501072 -0.002406714 -0.006392094 0.008489492 -0.003780619 0.052521516 0.001528993 -0.000838494 0.003252357 -0.006755326 -0.002193692 -0.003994623 -0.000131208 -0.000903654 0.002787748 0.006926430 0.005809203 -0.000356831 0.003250349 -0.000879486 0.004639984 -0.004368193 -0.006097868 -0.003159877 0.000388386 -0.000951007 0.004208535 0.004919266 -0.006074435 -0.002883237 -0.000898913 0.005841242 -0.000230700 -0.003136855 0.000015931 0.004828749 0.000226348 0.005994216 0.010534563 0.000259892 0.054089186 0.011418637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -326.688975895540 -326.689031131080 -0.000055235540 -326.689031411521 -0.000000280441 -326.689031365936 0.000000045585 -326.689031642402 -0.000000276466 -326.689031651129 -0.000000008727 -326.689031651396 -0.000000000267 -326.689031651418 -0.000000000023 -326.689031651418 0.000000000000 -326.689031651 9 3.250383084227e+02 -1.407119662407e+03 4.326043778811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10126118. IVT= 45266 IEndB= 45266 NGot= 2818572288 MDV= 2809374242 LenX= 2809374242 LenY= 2809365337 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= 4278 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 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 -18.730649 -14.026559 -9.990504 -9.958194 -9.899053 -9.880595 -9.880577 -0.937973 -0.846069 -0.724988 -0.630633 -0.617356 -0.569818 -0.508688 -0.467750 -0.418557 -0.402846 -0.383662 -0.363401 -0.349986 -0.347871 -0.326849 -0.324493 -0.319701 -0.298081 -0.296757 -0.216618 -0.196609 -0.023169 0.051744 0.085054 0.106221 0.109694 0.122562 0.123364 0.137157 0.159812 0.160874 0.170813 0.172729 0.189686 0.193351 0.209046 0.230289 0.239189 0.268145 0.275871 0.282133 0.293540 0.302899 0.316017 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2.827327 2.882424 3.166198 3.114280 2.594637 2.733425 2.612401 2.734986 2.644878 2.584923 2.609233 2.841604 2.930101 2.548810 2.609214 3.698946 4.984000 57.398620 57.416378 57.398747 57.389966 57.377859 80.074479 105.848742 3.250383084227D+02 PT273.500S 2017-04-22T20:57:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.248310 -0.350098 0.315234 -0.757115 -0.708036 -0.706945 -0.063884 0.220166 0.233505 0.220469 0.272443 0.211890 0.207594 0.211785 0.207954 0.272028 0.306670 0.154650 0.00000 -9.88060 -9.88058 -0.93797 -0.84607 -0.72499 -0.63063 -0.61736 -0.56982 -0.50869 -0.46775 -0.41856 -0.40285 -0.38366 -0.36340 -0.34999 -0.34787 -0.32685 -0.32449 -0.31970 -0.29808 -0.29676 -0.21662 -0.19661 -0.02317 0.05174 0.08505 0.10622 0.10969 0.12256 0.12336 0.13716 0.15981 0.16087 0.17081 0.17273 0.18969 0.19335 0.20905 0.23029 0.23919 0.26815 0.27587 0.28213 0.29354 0.30290 0.31602 0.34830 0.36447 0.37009 0.38119 0.39323 0.42600 0.43358 0.48669 0.49190 0.51931 0.60687 0.61454 0.64378 0.75979 0.76138 0.80629 0.83263 0.88984 0.93360 0.95347 0.96069 1.00228 1.05021 1.06043 1.11246 1.12530 1.13107 1.16716 1.18667 1.23780 1.24844 1.25897 1.36041 1.66388 22.39383 22.50451 22.62884 22.62924 22.64118 31.45669 41.53357 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 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 -18.73065 -14.02656 -9.99050 -9.95819 -9.89905 -9.88060 -9.88058 -0.93797 -0.84607 -0.72499 -0.63063 -0.61736 -0.56982 -0.50869 -0.46775 -0.41856 -0.40285 -0.38366 -0.36340 -0.34999 -0.34787 -0.32685 -0.32449 -0.31970 -0.29808 -0.29676 -0.21662 -0.19661 -0.02317 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-0.06968 0.00004 -0.08861 0.02099 -0.00009 -0.09099 -0.00012 0.00001 0.02013 -0.00007 -0.29431 0.00013 0.07709 0.19546 0.48180 -0.57364 0.02761 -0.00307 -0.90450 0.00276 0.07326 -0.00043 -0.51510 0.55369 0.08215 -0.00091 -0.33397 -0.00438 0.03791 -0.00037 -0.18464 -0.00062 0.09291 0.98452 2.00428 0.00602 -0.00098 -0.00062 0.33327 -1.44215 1.58870 -0.00219 -0.08189 -0.37915 0.84981 0.00269 -0.03573 1.50724 -0.01727 0.53978 0.61647 1.76692 0.42906 -0.00144 0.39906 1.04370 -0.53789 0.00483 2.83740 0.22004 0.00306 0.00144 -1.04395 0.20282 -0.00129 -0.22757 -0.23616 -1.78668 -0.10454 -0.02758 0.00017 -0.00699 -0.01519 -0.04080 -0.12878 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 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 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 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|17 H 1S|2S|18 H 1S|2S 1.13253 0.85922 0.97252 0.86680 1.26221 1.08714 1.02424 0.42014 0.26121 0.39459 1.15925 0.83113 0.83083 0.69994 0.96612 0.96630 1.15925 0.07363 0.16335 0.50298 1.17449 0.81410 0.74041 0.45291 0.79489 0.82314 0.89563 0.00869 -0.01893 0.01363 1.17426 0.81426 0.72490 0.71097 0.88304 0.90501 0.92083 0.16959 0.22370 0.21758 1.17425 0.81431 0.72500 0.69534 0.94046 0.90391 0.86460 0.22839 0.19112 0.14246 1.17425 0.81431 0.72500 0.69533 0.94054 0.89917 0.86931 0.22862 0.18471 0.14856 1.17456 0.81436 0.79751 0.35261 0.86700 0.91300 0.72648 0.11966 0.10921 0.17652 0.51004 0.27171 0.50941 0.26038 0.51005 0.27186 0.50659 0.22634 0.51069 0.28249 0.51029 0.28589 0.51069 0.28249 0.51030 0.28587 0.50659 0.22631 0.49714 0.19944 0.51216 0.32623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.280602 -0.352792 0.301039 -0.744142 -0.679840 -0.679800 -0.050923 0.218254 0.230207 0.218099 0.267071 0.206828 0.203821 0.206828 0.203826 0.267093 0.303416 0.161617 0.00000 -1.28979287e+00 1.08998017e+00 3.36460798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2783 2.7705 0.0855 4.2930 -50.1074 -39.9817 -44.5011 4.7887 0.1513 0.1586 -5.2440 4.8817 0.3623 4.7887 0.1513 0.1586 -6.9781 11.1511 0.2670 5.3926 9.7391 0.3304 4.3104 1.5775 0.3037 0.0503 -654.9758 -230.9878 -222.9534 27.2471 0.4529 0.2640 0.3277 -1.0035 -0.6417 -135.6213 -139.9311 -80.2128 0.2078 0.3088 -6.1309 0 -326.6890317 4.476E-9 4.502E-5 -3.8988045,3.6294476,0.269357,3.5603,0.112506,0.117893 C01 [X(C5H11N1O1)] -1.2897929 1.0899802 0.0336461 @ 0.000018106 -0.000020093 -0.000008745 0.000148324 0.000029003 -0.000013372 -0.000094730 -0.000040706 0.000005998 0.000072482 -0.000082152 -0.000008669 0.000043469 0.000086612 0.000062798 0.000037800 0.000067517 -0.000056111 -0.000150262 -0.000022251 0.000006965 -0.000014311 0.000020330 -0.000012745 -0.000002668 -0.000011111 0.000003022 -0.000017803 0.000017718 0.000022952 0.000010846 -0.000019474 -0.000004540 0.000002812 -0.000000280 -0.000010423 -0.000034434 -0.000048305 -0.000014050 0.000014493 -0.000000418 0.000009086 -0.000034837 -0.000043113 0.000011674 0.000013193 -0.000010584 0.000007202 -0.000040204 0.000010404 0.000002660 0.000027723 0.000066903 -0.000003702 90.0596 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000017045 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19873.inp" -scrdir="/scratch/" chk=000017045-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 000017045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000045 0.005246 0.001307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.962400e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 322.7879522157 92 212 92 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.354904 0.000000 3.003398 1.500081 0.000000 4.470105 2.443543 1.547655 0.000000 3.176539 2.493952 1.551555 2.543461 0.000000 3.176504 2.494014 1.551520 2.543306 2.547335 0.000000 1.264942 1.378309 2.562594 3.783783 3.126055 3.126097 0.000000 4.847129 2.708533 2.204650 1.106646 2.788711 3.516695 4.033786 0.000000 5.182195 3.413661 2.184624 1.103350 2.792201 2.789560 4.681319 1.785567 0.000000 4.845621 2.705860 2.204414 1.106641 3.516658 2.790560 4.031310 1.799906 1.785595 0.000000 2.510900 2.750805 2.192196 3.503851 1.102282 2.793666 2.866632 3.794007 3.808904 4.365106 0.000000 3.677945 2.752806 2.200779 2.775985 1.105160 3.514848 3.419836 2.562848 3.124963 3.799378 1.793663 0.000000 4.089008 3.452815 2.189515 2.804145 1.105150 2.784676 4.155369 3.155920 2.599064 3.819830 1.794965 1.793148 0.000000 3.679222 2.753789 2.200871 2.775191 3.514922 1.105154 3.421214 3.800105 3.119903 2.564193 3.811280 4.370468 3.797532 0.000000 4.088212 3.452652 2.189172 2.804310 2.783657 1.105121 4.154943 3.818653 2.596571 3.159915 3.138211 3.797008 2.563565 1.793096 0.000000 2.510206 2.750083 2.192011 3.503605 2.794095 1.102261 2.865762 4.365147 3.807156 3.794777 2.587318 3.811117 3.140274 1.793787 1.795071 0.000000 3.230227 1.023282 2.167686 2.476181 3.234027 3.234468 2.056836 2.488550 3.567667 2.484829 3.658048 3.247993 4.145313 3.249478 4.145712 3.657596 0.000000 2.087555 2.071002 3.493941 4.484845 4.114506 4.114520 1.116917 4.581342 5.483172 4.578018 3.896106 4.218683 5.178454 4.220088 5.178150 3.895084 2.261726 0.000000 C5H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/CRV:4.3,7.1/rA:18O1NCCCCC3HHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;/rC:;;;;;;;;;;;;;;;;;; 3.9807829 1.8688803 1.7818853 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= 2080 NPrTT= 10333 LenC2= 2054 LenP2D= 7726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.53D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.452609801837 -326.340558732212 0.112051069625 -326.580585349913 -0.240026617701 -326.542829597665 0.037755752248 -326.666104327009 -0.123274729344 -326.688297059860 -0.022192732851 -326.688984386831 -0.000687326971 -326.689034477148 -0.000050090317 -326.689035377068 -0.000000899921 -326.689019327995 0.000016049073 -326.689019389449 -0.000000061454 -326.689019388691 0.000000000757 -326.689019494923 -0.000000106232 -326.689019498080 -0.000000003157 -326.689019498118 -0.000000000038 -326.689019498118 0.000000000000 -326.689019498 16 3.250383646634e+02 -1.407119768931e+03 4.326044325538e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10126090. IVT= 45238 IEndB= 45238 NGot= 939524096 MDV= 930326078 LenX= 930326078 LenY= 930317173 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10124009. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.14D-15 1.75D-09 XBig12= 8.58D+01 6.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.14D-15 1.75D-09 XBig12= 2.69D+01 1.57D+00. 54 vectors produced by pass 2 Test12= 3.14D-15 1.75D-09 XBig12= 6.43D-02 3.75D-02. 54 vectors produced by pass 3 Test12= 3.14D-15 1.75D-09 XBig12= 1.00D-05 4.21D-04. 23 vectors produced by pass 4 Test12= 3.14D-15 1.75D-09 XBig12= 7.03D-10 3.57D-06. 2 vectors produced by pass 5 Test12= 3.14D-15 1.75D-09 XBig12= 4.51D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 241 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.996 1.398 64.424 0.000 0.001 53.342 119.486 15.996 115.947 0.002 0.004 77.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.700S 2017-04-22T20:59:30.000+02:00 -18.73065 -14.02656 -9.99050 -9.95819 -9.89905 -9.88059 -9.88058 -0.93797 -0.84607 -0.72499 -0.63063 -0.61735 -0.56982 -0.50869 -0.46775 -0.41856 -0.40284 -0.38366 -0.36340 -0.34998 -0.34787 -0.32685 -0.32449 -0.31970 -0.29808 -0.29676 -0.21662 -0.19661 -0.02317 0.05175 0.08505 0.10622 0.10969 0.12256 0.12336 0.13716 0.15981 0.16088 0.17081 0.17273 0.18969 0.19335 0.20905 0.23029 0.23919 0.26815 0.27588 0.28213 0.29354 0.30290 0.31602 0.34831 0.36447 0.37009 0.38119 0.39322 0.42600 0.43359 0.48670 0.49190 0.51931 0.60688 0.61454 0.64378 0.75979 0.76138 0.80631 0.83263 0.88984 0.93361 0.95347 0.96069 1.00228 1.05021 1.06043 1.11246 1.12530 1.13108 1.16716 1.18667 1.23780 1.24844 1.25897 1.36040 1.66388 22.39383 22.50451 22.62884 22.62924 22.64118 31.45669 41.53358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.280610 -0.352807 0.301019 -0.744119 -0.679826 -0.679758 -0.050902 0.218255 0.230200 0.218091 0.267064 0.206823 0.203827 0.206816 0.203819 0.267080 0.303414 0.161613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.280610 -0.049393 0.301019 -0.077573 -0.002111 -0.002043 0.110712 0.00000 1.26590483e+00 1.11812447e+00 4.37286768e-04 7.29955959e+01 1.39823794e+00 6.44235686e+01 4.87291168e-04 7.92265703e-04 5.33416428e+01 -13.3917 -5.3795 -0.0008 -0.0004 -0.0004 7.3818 88.9610 192.3685 199.6309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.9603 192.3685 199.5960 244.2504 262.3173 264.7183 306.5681 345.9787 395.9363 415.1812 479.8871 541.3091 682.8592 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