Gaussian 09 GINC-KIMIK2201 CBGUSER 000011378 EM64L-G09RevD.01 17-Apr-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 138.1024 0 1 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-33190.inp" -scrdir="/scratch/" chk=000011378.chk nprocshared=24 mem=100GB #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 000011378 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 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 8 3 10 14 4 5 6 7 8 12 9 13 11 15 9 16 11 17 18 1.2266 1.3854 1.3724 1.0127 1.482 1.344 1.4515 1.3534 1.4884 1.085 1.3383 1.0856 1.454 1.0859 1.4861 1.0838 1.3413 1.0823 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 4 3 3 6 3 3 8 4 4 9 4 4 11 1 1 5 6 6 8 2 2 11 7 7 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 14 14 4 5 5 6 7 7 8 12 12 9 13 13 11 15 15 5 9 9 8 16 16 11 17 17 10 18 18 122.6541 118.8311 118.5149 116.641 124.3186 119.0404 120.2654 119.0343 120.7003 121.3132 121.6264 117.0605 120.9597 119.2128 119.8275 121.3599 121.9706 116.6695 120.9861 120.9823 118.0316 120.3898 121.5504 118.0599 121.9479 114.731 123.321 118.3628 119.3995 122.2378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D38 D39 D40 D41 D42 D43 D44 10 10 14 14 3 3 14 14 2 2 5 5 2 2 4 4 3 3 7 7 3 3 6 6 3 3 12 12 4 4 13 13 4 4 15 15 1 1 5 5 2 2 17 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 4 5 4 5 11 17 11 17 6 7 6 7 8 12 8 12 9 13 9 13 11 15 11 15 1 9 1 9 8 16 8 16 10 18 10 18 6 16 6 16 7 18 7 18 -0.0306 179.9551 -179.9845 0.0012 0.0214 -179.9798 179.9754 -0.0258 -179.9718 0.0204 0.0417 -179.966 -179.9955 0.0066 -0.0102 179.9919 -0.0426 179.9725 179.9652 -0.0196 -0.0016 179.9976 179.9906 -0.0102 -179.996 -0.02 0.0019 179.9779 0.0113 -179.9942 179.9961 -0.0094 -0.0086 179.9891 179.9921 -0.0102 179.9957 0.001 0.0198 -179.9749 -0.0007 -179.9984 -179.9994 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 3240 NPrTT= 16905 LenC2= 3104 LenP2D= 11504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.71D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00934 0.01199 0.01585 0.01702 0.01807 0.01888 0.01972 0.01990 0.02015 0.02070 0.02175 0.02261 0.02348 0.02434 0.02552 0.12670 0.16000 0.16000 0.16000 0.16003 0.16065 0.16242 0.21530 0.22096 0.22667 0.23015 0.24543 0.24840 0.24980 0.31777 0.32389 0.33497 0.35295 0.35337 0.35421 0.35568 0.35678 0.35762 0.36025 0.37393 0.45519 0.45841 0.46699 0.53127 0.53428 0.53762 0.59732 0.83717 RFO step: Lambda=-2.46685270D-06. 1 2 0.00066318 0.00000040 0.00000034 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D38 D39 D40 D41 D42 D43 D44 2.43242 2.67238 2.60289 1.93337 2.77163 2.62559 2.73514 2.65078 2.75931 2.07335 2.60572 2.07381 2.70123 2.07098 2.80725 2.07212 2.63117 2.06485 2.06272 2.16513 2.03903 2.07902 2.02025 2.12652 2.13642 2.03893 2.09031 2.15395 2.11513 2.12575 2.04230 2.11584 2.05871 2.10864 2.11643 2.07955 2.08720 2.14955 2.11492 2.01872 2.14133 2.11938 2.02247 2.10068 2.03344 2.14907 2.07357 2.12062 2.08899 0.00002 3.14159 -3.14158 -0.00001 -0.00001 3.14157 3.14159 -0.00001 -3.14158 -0.00001 0.00003 -3.14159 3.14159 -0.00002 -0.00002 3.14156 -0.00003 -3.14159 3.14158 0.00003 0.00000 -3.14156 3.14157 0.00000 3.14154 0.00002 -0.00005 -3.14157 0.00003 -3.14155 3.14158 0.00000 0.00001 -3.14159 3.14157 -0.00003 -3.14154 0.00004 -0.00002 3.14156 -0.00001 -3.14159 -3.14158 0.00002 0.00006 0.00011 -0.00052 -0.00013 0.00001 -0.00010 -0.00015 -0.00022 0.00004 -0.00020 -0.00017 -0.00016 0.00020 -0.00004 -0.00023 -0.00019 -0.00030 -0.00004 -0.00010 -0.00006 -0.00010 0.00016 -0.00001 0.00006 -0.00005 0.00021 -0.00003 -0.00018 -0.00024 -0.00009 0.00033 -0.00015 0.00019 -0.00005 -0.00004 0.00002 0.00003 -0.00011 -0.00013 0.00025 -0.00002 0.00004 -0.00003 0.00021 0.00007 -0.00028 -0.00007 0.00014 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 0.00028 -0.00054 -0.00004 -0.00039 0.00007 -0.00013 0.00038 -0.00042 -0.00017 -0.00001 -0.00012 -0.00070 -0.00007 -0.00038 -0.00011 0.00034 -0.00015 0.00000 -0.00008 -0.00036 0.00045 0.00020 -0.00055 0.00035 0.00007 -0.00025 0.00018 -0.00058 -0.00042 0.00100 -0.00032 0.00055 -0.00023 0.00011 -0.00069 0.00059 0.00020 -0.00061 0.00042 0.00006 -0.00018 0.00012 -0.00005 0.00040 -0.00035 0.00008 0.00065 -0.00074 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00033 0.00009 -0.00070 -0.00025 0.00037 -0.00012 -0.00034 -0.00057 0.00037 -0.00042 -0.00023 -0.00035 0.00104 -0.00004 -0.00044 -0.00044 -0.00071 0.00004 -0.00026 -0.00025 -0.00045 0.00070 -0.00019 0.00049 -0.00030 0.00070 0.00025 -0.00095 -0.00058 -0.00051 0.00109 -0.00043 0.00066 -0.00023 -0.00018 0.00046 -0.00028 -0.00059 -0.00009 0.00068 -0.00006 0.00043 -0.00037 0.00084 0.00051 -0.00135 -0.00047 0.00043 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00006 0.00005 0.00005 -0.00003 0.00002 -0.00006 0.00000 -0.00004 0.00003 -0.00001 0.00020 -0.00009 0.00021 -0.00009 -0.00009 -0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00018 -0.00019 0.00011 0.00010 0.00001 0.00000 0.00001 -0.00001 0.00037 0.00037 -0.00124 -0.00029 -0.00002 -0.00004 -0.00047 -0.00019 -0.00005 -0.00059 -0.00024 -0.00048 0.00034 -0.00011 -0.00082 -0.00055 -0.00037 -0.00011 -0.00026 -0.00033 -0.00081 0.00114 0.00001 -0.00006 0.00005 0.00077 0.00000 -0.00076 -0.00116 -0.00093 0.00209 -0.00075 0.00121 -0.00046 -0.00007 -0.00023 0.00031 -0.00039 -0.00070 0.00110 -0.00001 0.00025 -0.00025 0.00078 0.00091 -0.00170 -0.00039 0.00108 -0.00070 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00006 0.00005 0.00004 -0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00020 -0.00009 0.00020 -0.00008 -0.00008 -0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00018 -0.00019 0.00011 0.00010 0.00001 0.00000 0.00000 -0.00001 2.43279 2.67275 2.60165 1.93309 2.77162 2.62555 2.73468 2.65059 2.75926 2.07276 2.60548 2.07334 2.70158 2.07087 2.80642 2.07157 2.63080 2.06474 2.06246 2.16480 2.03822 2.08017 2.02026 2.12646 2.13647 2.03970 2.09031 2.15318 2.11397 2.12482 2.04439 2.11509 2.05992 2.10818 2.11636 2.07931 2.08751 2.14915 2.11421 2.01982 2.14133 2.11964 2.02222 2.10146 2.03435 2.14737 2.07319 2.12171 2.08829 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 -3.14157 0.00001 0.00003 -3.14158 0.00000 3.14157 -3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 -3.14145 -0.00008 0.00016 3.14154 -0.00005 3.14156 3.14157 -0.00001 -0.00001 3.14159 3.14159 0.00000 3.14147 -0.00014 0.00008 -3.14153 0.00001 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000119 0.002470 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477309e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 8 3 10 14 4 5 6 7 8 12 9 13 11 15 9 16 11 17 18 1.2872 1.4142 1.3774 1.0231 1.4667 1.3894 1.4474 1.4027 1.4602 1.0972 1.3789 1.0974 1.4294 1.0959 1.4855 1.0965 1.3924 1.0927 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 10 2 2 4 3 3 6 3 3 8 4 4 9 4 4 11 1 1 5 6 6 8 2 2 11 7 7 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 14 14 4 5 5 6 7 7 8 12 12 9 13 13 11 15 15 5 9 9 8 16 16 11 17 17 10 18 18 124.0528 116.8279 119.1194 115.7517 121.8407 122.4076 116.8221 119.7658 123.412 121.188 121.7967 117.0152 121.2286 117.9552 120.8161 121.2627 119.1493 119.588 123.1599 121.1758 115.6643 122.6893 121.4316 115.8791 120.36 116.5075 123.1325 118.807 121.5027 119.6903 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D38 D39 D40 D41 D42 D43 10 10 14 14 3 3 14 14 2 2 5 5 2 2 4 4 3 3 7 7 3 3 6 6 3 3 12 12 4 4 13 13 4 4 15 15 1 1 5 5 2 2 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 4 5 4 5 11 17 11 17 6 7 6 7 8 12 8 12 9 13 9 13 11 15 11 15 1 9 1 9 8 16 8 16 10 18 10 18 6 16 6 16 7 18 7 0.0009 179.9999 180.0005 -0.0005 -0.0004 -180.0011 -180.0 -0.0007 -179.9992 -0.0007 0.0017 180.0003 -180.0003 -0.0009 -0.0013 -180.0019 -0.002 180.0003 -180.0005 0.0018 0.0 180.0017 179.9985 0.0001 -180.0032 0.001 -0.0026 180.0016 0.0019 180.0023 179.9995 0.0 0.0005 180.0 179.9989 -0.0016 180.0028 0.0024 -0.0013 -180.0017 -0.0003 -179.9999 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.777004 0.000000 3.575202 1.385447 0.000000 4.063582 2.440695 1.481969 0.000000 2.366350 2.413570 1.343978 2.436429 0.000000 3.560274 3.774436 2.543930 1.451542 2.867037 0.000000 5.416962 2.760606 2.444347 1.353411 3.654134 2.438170 0.000000 1.226570 3.773393 2.470000 2.837015 1.488408 2.451866 4.190393 0.000000 2.364256 4.269817 2.889940 2.428271 2.550088 1.338251 3.654664 1.486118 0.000000 5.985770 1.372421 2.419686 2.795593 3.667177 4.247131 2.401244 4.886957 5.068955 0.000000 6.291013 2.372913 2.829842 2.448247 4.173656 3.785179 1.453971 5.094536 4.876445 1.341287 0.000000 2.614862 2.703022 2.124315 3.443129 1.084972 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-1.32470 1.70850 0.68086 -1.35316 0.77287 1.33380 -0.83398 0.00082 0.08777 0.40519 -0.84750 -0.44060 -0.01618 -1.37660 0.20598 -0.13802 -0.52185 0.70822 0.41592 -0.46146 -1.44333 2.21385 0.02496 -1.95651 1.58395 1.78941 2.55531 1.79885 0.01093 -0.03243 -0.10615 0.03511 -0.00150 0.05412 -0.02706 -0.01907 -0.11490 0.02862 0.02120 -0.00152 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85926 0.96927 0.84163 1.11105 1.30532 0.99095 0.24119 0.41876 0.36705 1.15907 0.83117 0.82849 0.71627 0.99272 1.00561 1.14705 0.07998 0.17609 0.44534 1.17432 0.81388 0.76665 0.26895 0.89958 0.89473 0.81082 -0.05442 -0.11937 0.20098 1.17430 0.81387 0.75862 0.40366 0.94706 0.89616 0.78876 -0.11406 -0.25943 0.20017 1.17424 0.81408 0.73764 0.55454 0.90402 0.92487 0.84118 0.12034 0.23510 0.27838 1.17435 0.81399 0.75645 0.50524 0.93554 0.93836 0.76340 0.05516 0.13707 0.24839 1.17438 0.81401 0.75647 0.55025 0.93381 0.95068 0.73551 -0.00248 0.20022 0.23702 1.17452 0.81396 0.78902 0.31717 0.88124 0.91038 0.72951 0.06272 0.00791 0.17218 1.17441 0.81395 0.75857 0.55735 0.95934 0.91821 0.73708 0.10293 0.11447 0.23087 1.17434 0.81417 0.76468 0.42823 0.85572 0.97296 0.78833 0.09277 0.12332 0.21340 1.17426 0.81424 0.74604 0.48779 0.93744 0.91141 0.81462 0.12351 -0.05737 0.25901 0.51515 0.23553 0.51927 0.24424 0.49751 0.17853 0.51956 0.22683 0.51620 0.22427 0.51986 0.23179 0.51597 0.24448 7.3041 -0.0669 -0.0005 7.3044 -72.2611 -49.6948 -67.3648 9.9214 0.0064 -0.0010 -9.1542 13.4121 -4.2579 9.9214 0.0064 -0.0010 95.1056 10.6066 -0.0016 15.6336 -17.7375 -0.0042 -6.4943 2.0000 -0.0051 -0.0020 -1684.7550 -452.0796 -72.0155 95.0425 0.0892 26.3986 -0.0035 -0.0160 -0.0038 -314.1059 -288.8342 -115.3969 -0.0193 0.0105 -3.4923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.866189 0.000000 3.667607 1.414163 0.000000 4.218382 2.439944 1.466685 0.000000 2.417644 2.450193 1.389404 2.503178 0.000000 3.675021 3.749255 2.482300 1.447375 2.866865 0.000000 5.620539 2.778060 2.482258 1.402732 3.764322 2.509686 0.000000 1.287182 3.790285 2.482681 2.931621 1.460164 2.514104 4.333500 0.000000 2.417301 4.239244 2.827048 2.462855 2.493544 1.378887 3.759639 1.485530 0.000000 6.110912 1.377392 2.465460 2.828398 3.729174 4.274807 2.428994 4.948114 5.097549 0.000000 6.452101 2.403024 2.873157 2.468215 4.262187 3.815480 1.429432 5.190912 4.930534 1.392358 0.000000 2.664470 2.726852 2.177309 3.506331 1.097171 3.963660 4.658125 2.188893 3.483646 4.102589 4.913834 0.000000 4.571861 4.623037 3.474740 2.188243 3.964093 1.097414 2.741663 3.512002 2.157784 4.911314 4.165300 5.061000 0.000000 4.964022 1.023097 2.086270 3.362527 2.622555 4.560254 3.801156 4.076679 4.823111 2.077369 3.322821 2.462747 5.509718 0.000000 6.249550 3.873942 3.474875 2.160153 4.656997 2.745047 1.095917 4.984247 4.116219 3.420463 2.188903 5.623207 2.519570 4.897038 0.000000 2.632964 5.335425 3.922602 3.466854 3.470484 2.163474 4.668121 2.197980 1.096521 6.175268 5.924424 4.366148 2.512898 5.899218 4.847660 0.000000 6.971825 2.105844 3.417534 3.919244 4.555991 5.364461 3.445571 5.873844 6.144121 1.092671 2.189910 4.726942 5.998369 2.364430 4.359789 7.230434 0.000000 7.531049 3.387969 3.964510 3.460700 5.353308 4.710968 2.205758 6.262825 5.912110 2.153068 1.091545 5.982939 4.883220 4.220067 2.541025 6.861139 2.530461 0.000000 2.7560429 0.8246462 0.6347271 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= 122 122 122 122 122 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 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= 3240 NPrTT= 16905 LenC2= 3102 LenP2D= 11441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.90D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.266598993757 -476.219315145463 0.047283848294 -476.188045573793 0.031269571670 -476.294336338636 -0.106290764844 -476.456266253089 -0.161929914452 -476.482439208546 -0.026172955458 -476.484977512106 -0.002538303560 -476.487694143933 -0.002716631827 -476.488197702052 -0.000503558118 -476.488242142143 -0.000044440091 -476.488245318236 -0.000003176094 -476.488354065612 -0.000108747376 -476.488353272969 0.000000792643 -476.488354274188 -0.000001001219 -476.488354271503 0.000000002685 -476.488354286069 -0.000000014567 -476.488354287387 -0.000000001318 -476.488354287674 -0.000000000287 -476.488354287704 -0.000000000029 -476.488354288 19 4.748768926576e+02 -2.206762596126e+03 7.071046887366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090822. IVT= 68434 IEndB= 68434 NGot= 13421772800 MDV= 13391669242 LenX= 13391669242 LenY= 13391653425 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87365139e+00 -2.63308925e-02 -2.10989553e-04 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 6 6 6 6 1 1 1 1 1 1 1 -0.073566534 0.028834661 0.000031620 0.008634491 0.000524856 0.000017491 0.008877250 -0.034817411 0.000021291 -0.019852570 0.008387065 -0.000045414 -0.037709073 0.001012122 0.000007723 0.026001670 -0.002544850 0.000026778 0.048336241 -0.002990766 0.000007193 0.060590173 -0.012085542 -0.000058955 -0.018200879 0.018208061 0.000006403 0.004518333 0.039982533 -0.000017282 -0.007720373 -0.047784555 0.000015215 -0.004873736 0.007273180 0.000000597 0.005994832 -0.007083690 -0.000003179 -0.003086131 0.007377681 -0.000007974 -0.002626755 -0.007287400 -0.000000901 -0.008731126 -0.001431823 0.000000999 0.007166216 0.004012501 -0.000001035 0.006247969 0.000413379 -0.000000568 0.073566534 0.019925059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.504073451919 -476.504113145162 -0.000039693243 -476.504069379273 0.000043765889 -476.504137169623 -0.000067790350 -476.504151280354 -0.000014110731 -476.504235911121 -0.000084630767 -476.504235473124 0.000000437997 -476.504235996400 -0.000000523276 -476.504236073998 -0.000000077598 -476.504236122326 -0.000000048329 -476.504236124069 -0.000000001743 -476.504236124134 -0.000000000065 -476.504236124164 -0.000000000030 -476.504236124169 -0.000000000005 -476.504236124 14 4.741554875504e+02 -2.191573163830e+03 6.999151861857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31089997. IVT= 68434 IEndB= 68434 NGot= 13421772800 MDV= 13391669242 LenX= 13391669242 LenY= 13391653425 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.703279 -14.085871 -9.984467 -9.974272 -9.953087 -9.941905 -9.941495 -9.934073 -9.918930 -9.906738 -9.894901 -0.925081 -0.892722 -0.783510 -0.757463 -0.697877 -0.672352 -0.611964 -0.592858 -0.566554 -0.514311 -0.485780 -0.471841 -0.452876 -0.418776 -0.404849 -0.403378 -0.392919 -0.367792 -0.350917 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105.842937 4.741554875504D+02 PT475.800S 2017-04-17T03:00:46.000+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 C C C C H H H H H H H -0.236906 -0.381785 0.343867 0.390899 -0.584385 -0.327947 -0.349877 0.141393 -0.367188 -0.227922 -0.210957 0.249318 0.236493 0.323961 0.253615 0.259524 0.248342 0.239555 0.00000 -9.94191 -9.94149 -9.93407 -9.91893 -9.90674 -9.89490 -0.92508 -0.89272 -0.78351 -0.75746 -0.69788 -0.67235 -0.61196 -0.59286 -0.56655 -0.51431 -0.48578 -0.47184 -0.45288 -0.41878 -0.40485 -0.40338 -0.39292 -0.36779 -0.35092 -0.33506 -0.31528 -0.30875 -0.30446 -0.27658 -0.23072 -0.17507 -0.16493 -0.10778 -0.05039 -0.02722 0.02038 0.03574 0.08440 0.09357 0.10510 0.10823 0.11513 0.14566 0.16414 0.16698 0.17349 0.19346 0.19690 0.21431 0.22361 0.23762 0.23957 0.28015 0.28058 0.30266 0.30356 0.30765 0.32054 0.33766 0.33967 0.34686 0.34927 0.36355 0.37214 0.38414 0.39069 0.40238 0.40850 0.41058 0.43298 0.44047 0.45705 0.46341 0.48842 0.50902 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120 121 122 123 124 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85918 0.97260 0.86843 1.06737 1.29565 0.99833 0.26448 0.43873 0.38519 1.15914 0.83114 0.82961 0.73626 0.98800 1.00306 1.12633 0.08892 0.18962 0.44099 1.17440 0.81388 0.76446 0.33737 0.87466 0.88838 0.80693 -0.05629 -0.13871 0.20785 1.17433 0.81392 0.75778 0.42239 0.93458 0.89535 0.78469 -0.11012 -0.27289 0.20972 1.17428 0.81411 0.73907 0.55446 0.89098 0.92288 0.83509 0.11891 0.21280 0.28363 1.17438 0.81405 0.75330 0.53596 0.91853 0.93335 0.76417 0.06282 0.13979 0.25574 1.17441 0.81405 0.75756 0.54676 0.92103 0.94818 0.73097 0.00621 0.18917 0.23771 1.17455 0.81402 0.78513 0.32479 0.87121 0.90245 0.72788 0.05157 0.00531 0.18774 1.17448 0.81398 0.75934 0.57363 0.94459 0.91493 0.72223 0.09749 0.10961 0.23398 1.17440 0.81423 0.76551 0.45988 0.84677 0.95898 0.77475 0.08965 0.12294 0.21734 1.17431 0.81427 0.74784 0.50499 0.94031 0.89436 0.80577 0.11392 -0.06334 0.26297 0.50934 0.24770 0.51404 0.25608 0.49281 0.17899 0.51391 0.23474 0.51055 0.23871 0.51360 0.23514 0.51201 0.25100 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 C C C C H H H H H H H -0.282495 -0.393082 0.327076 0.390240 -0.546205 -0.352094 -0.326062 0.155359 -0.344271 -0.224459 -0.195383 0.242960 0.229876 0.328197 0.251351 0.250740 0.251262 0.236990 0.00000 3.22746940e+00 -2.73315505e-02 2.27658496e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2034 -0.0695 0.0006 8.2037 -73.6964 -49.9206 -67.9719 10.5348 -0.0004 0.0007 -9.8334 13.9424 -4.1089 10.5348 -0.0004 0.0007 111.4306 10.7223 0.0017 17.7374 -19.5414 0.0095 -5.7737 2.2698 0.0022 -0.0016 -1772.3423 -455.9109 -73.3259 122.6186 -0.0656 37.2281 0.0021 -0.0648 -0.0006 -328.7263 -302.3415 -116.7057 0.0080 -0.0171 1.1359 0 -476.5042361 4.572E-9 2.24E-4 -7.3109224,10.3658213,-3.0548989,7.8323576,-0.0002671,0.0005522 C01 [X(C9H7N1O1)] 3.2274694 -0.0273316 0.0002277 @ -0.000057458 0.000015484 -0.000003340 0.000757809 0.000112799 0.000000082 -0.000112455 0.000024768 0.000002105 -0.000134076 0.000095320 -0.000004277 -0.000286852 0.000443035 -0.000002572 0.000245340 -0.000217561 0.000003647 -0.000416780 -0.000119458 -0.000001805 0.000385437 -0.000513959 0.000009086 -0.000138886 0.000007899 -0.000003042 -0.000765530 -0.000105213 -0.000000624 0.000390553 0.000277972 0.000001267 0.000227854 -0.000166994 -0.000000505 -0.000138802 0.000145738 -0.000000263 -0.000112130 -0.000149955 -0.000000188 -0.000012339 0.000041496 0.000000979 0.000134848 0.000140255 -0.000000747 0.000090256 -0.000155467 0.000000488 -0.000056789 0.000123840 -0.000000293 138.1024 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000011378 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8178.inp" -scrdir="/scratch/" chk=000011378-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 000011378 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 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 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| 0.000789 0.000225 0.003238 0.001004 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.020050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.9982734426 124 292 124 38 38 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 0 138.1024 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.866189 0.000000 3.667607 1.414163 0.000000 4.218381 2.439945 1.466686 0.000000 2.417644 2.450193 1.389404 2.503178 0.000000 3.675020 3.749255 2.482300 1.447375 2.866865 0.000000 5.620538 2.778060 2.482258 1.402731 3.764322 2.509686 0.000000 1.287181 3.790285 2.482681 2.931622 1.460165 2.514104 4.333500 0.000000 2.417301 4.239244 2.827048 2.462854 2.493545 1.378886 3.759639 1.485531 0.000000 6.110911 1.377392 2.465460 2.828398 3.729174 4.274807 2.428993 4.948114 5.097549 0.000000 6.452101 2.403024 2.873157 2.468215 4.262187 3.815480 1.429432 5.190912 4.930534 1.392357 0.000000 2.664470 2.726852 2.177309 3.506331 1.097170 3.963660 4.658125 2.188892 3.483646 4.102589 4.913834 0.000000 4.571860 4.623037 3.474740 2.188243 3.964093 1.097414 2.741663 3.512003 2.157784 4.911313 4.165299 5.061000 0.000000 4.964022 1.023096 2.086270 3.362527 2.622554 4.560254 3.801156 4.076679 4.823110 2.077369 3.322821 2.462746 5.509718 0.000000 6.249550 3.873943 3.474876 2.160154 4.656998 2.745048 1.095918 4.984248 4.116219 3.420463 2.188904 5.623207 2.519569 4.897038 0.000000 2.632964 5.335426 3.922603 3.466854 3.470485 2.163474 4.668121 2.197981 1.096521 6.175269 5.924424 4.366148 2.512898 5.899218 4.847660 0.000000 6.971825 2.105843 3.417533 3.919244 4.555990 5.364461 3.445570 5.873844 6.144121 1.092671 2.189909 4.726941 5.998368 2.364430 4.359788 7.230434 0.000000 7.531049 3.387969 3.964510 3.460700 5.353308 4.710967 2.205758 6.262825 5.912109 2.153068 1.091545 5.982938 4.883219 4.220067 2.541024 6.861140 2.530461 0.000000 C9H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,7,6,9,10,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s4;s4;s1s5;s6s8;s2;s7s10;s5;s6;s2;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.7560427 0.8246463 0.6347271 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= 3240 NPrTT= 16905 LenC2= 3102 LenP2D= 11441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.90D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.274702017625 -476.213315427757 0.061386589867 -476.228058783806 -0.014743356049 -474.573430733959 1.654628049847 -476.457132248856 -1.883701514896 -476.474348546838 -0.017216297982 -476.501850315954 -0.027501769116 -476.503474794147 -0.001624478193 -476.504111542056 -0.000636747910 -476.504130131002 -0.000018588946 -476.504158704341 -0.000028573339 -476.504174454948 -0.000015750607 -476.504235551488 -0.000061096541 -476.504234170751 0.000001380738 -476.504235736600 -0.000001565850 -476.504235763211 -0.000000026610 -476.504235803007 -0.000000039797 -476.504235807667 -0.000000004660 -476.504235807822 -0.000000000155 -476.504235807845 -0.000000000023 -476.504235807847 -0.000000000003 -476.504235808 21 4.741554810537e+02 -2.191573158370e+03 6.999151680655e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31087969. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31081876. 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= 7750 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= 5.73D-15 1.75D-09 XBig12= 1.74D+03 3.46D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.73D-15 1.75D-09 XBig12= 5.37D+02 5.73D+00. 54 vectors produced by pass 2 Test12= 5.73D-15 1.75D-09 XBig12= 3.38D+00 1.95D-01. 54 vectors produced by pass 3 Test12= 5.73D-15 1.75D-09 XBig12= 2.63D-03 8.31D-03. 42 vectors produced by pass 4 Test12= 5.73D-15 1.75D-09 XBig12= 3.64D-07 7.41D-05. 10 vectors produced by pass 5 Test12= 5.73D-15 1.75D-09 XBig12= 3.49D-11 6.81D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.75D-09 XBig12= 3.19D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.948 -2.722 108.003 -0.012 0.000 41.659 679.669 -28.115 228.898 -0.046 0.001 60.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT505.600S 2017-04-17T03:03:45.000+02:00 -18.70328 -14.08587 -9.98447 -9.97427 -9.95309 -9.94191 -9.94150 -9.93407 -9.91893 -9.90674 -9.89490 -0.92508 -0.89272 -0.78351 -0.75746 -0.69788 -0.67235 -0.61196 -0.59286 -0.56655 -0.51431 -0.48578 -0.47184 -0.45288 -0.41878 -0.40485 -0.40338 -0.39292 -0.36779 -0.35092 -0.33507 -0.31528 -0.30875 -0.30446 -0.27658 -0.23072 -0.17507 -0.16493 -0.10778 -0.05039 -0.02722 0.02038 0.03574 0.08440 0.09357 0.10510 0.10822 0.11513 0.14566 0.16413 0.16698 0.17349 0.19345 0.19690 0.21430 0.22361 0.23762 0.23955 0.28014 0.28057 0.30265 0.30355 0.30765 0.32054 0.33766 0.33967 0.34685 0.34927 0.36355 0.37212 0.38414 0.39068 0.40238 0.40849 0.41058 0.43298 0.44047 0.45705 0.46341 0.48842 0.50902 0.52923 0.55658 0.58810 0.59057 0.59893 0.62430 0.65362 0.69566 0.72668 0.73828 0.78216 0.78574 0.79434 0.82460 0.85740 0.88605 0.92103 0.94488 0.95910 0.97602 1.02635 1.03955 1.07581 1.09535 1.11311 1.16654 1.20705 1.29532 1.36263 1.39948 1.43649 1.72615 22.24681 22.43320 22.51165 22.56123 22.57361 22.61969 22.69553 22.71282 22.75437 31.44938 41.60184 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 C C C C H H H H H H H -0.282494 -0.393040 0.327035 0.390274 -0.546211 -0.352090 -0.326066 0.155359 -0.344273 -0.224493 -0.195381 0.242961 0.229877 0.328191 0.251351 0.250740 0.251265 0.236993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.282494 -0.064848 0.327035 0.390274 -0.303250 -0.122212 -0.074715 0.155359 -0.093533 0.026772 0.041612 0.00000 -3.22749582e+00 -1.97264968e-02 2.27329727e-04 2.00947805e+02 -2.72221843e+00 1.08003365e+02 -1.22638919e-02 -1.09813826e-04 4.16588425e+01 -9.7512 -1.5156 -0.0005 0.0005 0.0009 7.8747 103.6686 181.9120 235.2696 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 103.6672 181.9115 235.2686 297.8964 377.1253 419.7506 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