Gaussian 09 GINC-KIMIK2028 CBGUSER 000068103 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,7,8,4,3,5,6,1,2/E:(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s3;s2s3;s4s5;s4s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3919.inp" -scrdir="/scratch/" chk=000068103.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 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 R20 1 1 2 2 3 3 3 4 4 4 5 6 7 8 9 9 9 10 10 10 5 19 6 20 5 6 9 7 8 10 7 8 11 12 13 14 15 16 17 18 1.3626 0.9695 1.3627 0.9725 1.3949 1.3949 1.495 1.3948 1.3948 1.4913 1.3949 1.395 1.0873 1.0875 1.0955 1.0943 1.0954 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 5 6 5 5 6 7 7 8 1 1 3 2 2 3 4 4 5 4 4 6 3 3 3 13 13 14 4 4 4 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 6 9 9 8 10 10 3 7 7 3 8 8 5 11 11 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 111.308 109.0951 119.9957 120.0078 119.9966 119.9951 120.0045 120.0004 120.8049 119.1914 120.0037 120.8182 119.1894 119.9924 120.0048 120.3243 119.6708 120.0083 119.8777 120.1139 110.414 113.0178 110.4158 106.6726 109.4881 106.6729 110.0677 111.1108 111.2059 108.7245 108.6516 106.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 1 1 3 3 2 2 3 3 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 6 6 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 3 7 3 8 1 7 1 7 2 8 2 8 13 14 15 13 14 15 5 11 5 11 6 12 6 12 16 17 18 16 17 18 4 11 4 11 4 12 4 12 0.0063 -179.9937 -179.9983 -0.0129 179.9953 -0.0047 0.0 180.0 179.9852 0.0 -0.0195 179.9953 60.6061 179.9943 -60.6158 -119.3892 -0.0009 119.3889 0.0095 179.8874 -179.9956 -0.1177 -0.0142 -179.8846 179.9908 0.1205 91.4232 -148.0863 -29.0378 -88.5818 31.9086 150.9572 180.0 0.1213 0.0 -179.8787 -179.976 -0.1059 0.0095 179.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 16530 LenC2= 3134 LenP2D= 11308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00832 0.00881 0.01574 0.01669 0.02155 0.02156 0.02156 0.02157 0.02160 0.02161 0.02165 0.02185 0.02186 0.07048 0.07183 0.07297 0.07368 0.14738 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16079 0.16150 0.16661 0.20634 0.23498 0.23989 0.24995 0.25070 0.25141 0.25558 0.32796 0.33687 0.34194 0.34201 0.34212 0.34246 0.34336 0.34432 0.35110 0.35185 0.40472 0.42440 0.42960 0.46484 0.46649 0.47017 0.50381 0.52458 0.52909 0.53689 RFO step: Lambda=-2.05617764D-06. 1 2 0.00063682 0.00000038 0.00000035 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A31 A32 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 2.65908 1.87116 2.66848 1.86867 2.68481 2.67709 2.86702 2.66983 2.67760 2.87188 2.66872 2.67289 2.06754 2.07585 2.09629 2.07928 2.09624 2.09292 2.08757 2.08614 1.93113 1.92633 2.03113 2.12170 2.13034 2.07622 2.10365 2.10314 2.11184 2.03287 2.13847 2.02899 2.12184 2.13234 2.09194 2.11737 2.07388 2.09625 2.09085 2.09609 1.95583 1.91691 1.95576 1.87273 1.88594 1.87291 1.93714 1.94756 1.94277 1.87318 1.87309 1.88682 -0.00090 3.13704 3.14017 0.00286 3.13823 0.00052 0.00052 -3.13720 -3.13797 -0.00069 -0.00027 3.13701 1.05944 3.13916 -1.06413 -2.07805 0.00166 2.08156 0.00754 -3.13410 -3.11426 0.02728 -0.00773 3.13443 3.11408 -0.02695 1.58381 -2.61094 -0.50132 -1.53768 0.55075 2.66037 3.14128 -0.00026 -0.00402 3.13762 3.14142 -0.00074 0.00437 -3.13779 0.00033 -0.00039 0.00038 -0.00023 -0.00036 -0.00006 -0.00013 -0.00022 0.00018 -0.00011 0.00002 -0.00015 -0.00003 -0.00007 -0.00010 -0.00013 -0.00011 -0.00009 -0.00011 -0.00010 -0.00009 -0.00012 0.00000 0.00022 -0.00022 -0.00014 0.00012 0.00002 0.00006 -0.00012 0.00006 0.00015 -0.00014 -0.00001 0.00005 0.00000 -0.00005 0.00003 -0.00010 0.00007 -0.00003 0.00024 -0.00005 -0.00011 0.00004 -0.00010 -0.00002 0.00002 0.00007 0.00002 0.00000 -0.00010 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 0.00018 0.00089 0.00013 -0.00027 0.00004 -0.00041 -0.00023 0.00001 -0.00016 -0.00011 -0.00059 -0.00011 -0.00016 -0.00013 -0.00005 -0.00014 -0.00002 -0.00009 -0.00008 -0.00032 -0.00043 -0.00072 0.00046 0.00025 -0.00011 0.00012 -0.00001 -0.00013 -0.00033 0.00046 -0.00034 -0.00024 0.00058 -0.00009 0.00032 -0.00023 -0.00013 0.00010 0.00002 -0.00018 -0.00001 -0.00015 0.00018 0.00000 0.00019 -0.00023 0.00006 0.00004 -0.00007 -0.00005 0.00025 -0.00011 -0.00003 0.00010 0.00003 -0.00003 -0.00012 0.00004 -0.00005 0.00005 0.00012 -0.00001 0.00005 -0.00016 -0.00006 0.00008 -0.00009 0.00001 0.00015 -0.00001 0.00018 0.00001 0.00020 0.00002 -0.00018 -0.00001 -0.00021 -0.00004 -0.00024 0.00015 -0.00001 -0.00021 0.00018 -0.00002 -0.00020 0.00007 -0.00012 0.00000 0.00020 -0.00007 0.00013 0.00012 -0.00084 0.00033 -0.00049 -0.00063 -0.00008 -0.00015 -0.00027 0.00049 -0.00021 0.00011 0.00006 0.00002 -0.00008 -0.00017 -0.00033 -0.00020 -0.00021 -0.00024 -0.00022 -0.00066 -0.00067 0.00026 0.00069 -0.00095 -0.00045 0.00040 0.00006 0.00041 -0.00038 -0.00003 0.00068 -0.00038 -0.00030 0.00026 -0.00010 -0.00016 0.00026 -0.00069 0.00043 -0.00004 0.00139 -0.00020 -0.00075 0.00022 -0.00069 0.00018 -0.00001 0.00037 0.00024 0.00016 -0.00098 -0.00044 -0.00065 0.00025 0.00043 0.00010 0.00031 -0.00022 -0.00001 -0.00012 -0.00031 0.00020 0.00002 0.00022 0.00017 0.00011 -0.00012 -0.00017 -0.00023 -0.00010 -0.00045 -0.00027 -0.00061 0.00011 0.00025 0.00028 0.00042 0.00038 0.00080 -0.00019 0.00022 0.00064 -0.00035 0.00009 0.00043 -0.00012 0.00022 -0.00009 -0.00023 0.00011 -0.00004 0.00114 -0.00066 0.00122 -0.00037 -0.00090 -0.00004 -0.00056 -0.00050 0.00051 -0.00037 0.00001 -0.00052 -0.00010 -0.00024 -0.00030 -0.00038 -0.00033 -0.00023 -0.00033 -0.00031 -0.00098 -0.00110 -0.00046 0.00115 -0.00069 -0.00056 0.00052 0.00005 0.00028 -0.00071 0.00044 0.00034 -0.00062 0.00029 0.00017 0.00022 -0.00039 0.00013 -0.00059 0.00046 -0.00022 0.00138 -0.00035 -0.00057 0.00022 -0.00050 -0.00005 0.00005 0.00041 0.00017 0.00011 -0.00072 -0.00056 -0.00067 0.00035 0.00046 0.00007 0.00020 -0.00019 -0.00006 -0.00007 -0.00019 0.00019 0.00007 0.00006 0.00012 0.00019 -0.00021 -0.00015 -0.00008 -0.00012 -0.00027 -0.00025 -0.00041 0.00012 0.00007 0.00026 0.00020 0.00034 0.00056 -0.00004 0.00021 0.00044 -0.00017 0.00007 0.00022 -0.00005 0.00010 -0.00008 -0.00003 0.00004 0.00009 2.66023 1.87049 2.66970 1.86831 2.68391 2.67705 2.86646 2.66933 2.67811 2.87150 2.66872 2.67237 2.06745 2.07561 2.09599 2.07890 2.09591 2.09270 2.08724 2.08583 1.93014 1.92523 2.03067 2.12286 2.12965 2.07566 2.10417 2.10319 2.11212 2.03215 2.13891 2.02933 2.12122 2.13262 2.09211 2.11758 2.07349 2.09638 2.09026 2.09655 1.95561 1.91829 1.95541 1.87216 1.88616 1.87241 1.93709 1.94761 1.94318 1.87336 1.87320 1.88609 -0.00145 3.13637 3.14051 0.00332 3.13830 0.00071 0.00033 -3.13726 -3.13804 -0.00088 -0.00009 3.13708 1.05951 3.13928 -1.06394 -2.07826 0.00151 2.08148 0.00742 -3.13437 -3.11451 0.02688 -0.00761 3.13449 3.11434 -0.02675 1.58415 -2.61038 -0.50136 -1.53747 0.55118 2.66020 3.14135 -0.00004 -0.00407 3.13772 3.14134 -0.00076 0.00440 -3.13770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000111 0.001903 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.970669e-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 R20 1 1 2 2 3 3 3 4 4 4 5 6 7 8 9 9 9 10 10 10 5 19 6 20 5 6 9 7 8 10 7 8 11 12 13 14 15 16 17 18 1.4071 0.9902 1.4121 0.9889 1.4207 1.4167 1.5172 1.4128 1.4169 1.5197 1.4122 1.4144 1.0941 1.0985 1.1093 1.1003 1.1093 1.1075 1.1047 1.1039 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A31 A32 5 6 5 5 6 7 7 8 1 1 3 2 2 3 4 4 5 4 4 6 3 3 3 13 13 14 4 4 4 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 6 9 9 8 10 10 3 7 7 3 8 8 5 11 11 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 110.6453 110.3704 116.3753 121.5646 122.0597 118.9584 120.5305 120.5012 120.9994 116.4747 122.5256 116.2528 121.5727 122.174 119.8592 121.3161 118.8247 120.106 119.7968 120.0972 112.0608 109.8307 112.0567 107.2995 108.0566 107.3098 110.9899 111.587 111.3127 107.3256 107.3199 108.1066 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 1 1 3 3 2 2 3 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 6 6 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 3 7 3 8 1 7 1 7 2 8 2 8 13 14 15 13 14 15 5 11 5 11 6 12 6 12 16 17 18 16 17 18 4 11 4 11 4 12 4 -0.0513 179.7394 179.9184 0.1639 179.8074 0.0296 0.0295 -179.7483 -179.7924 -0.0395 -0.0157 179.7372 60.7017 179.8606 -60.9703 -119.0635 0.0954 119.2645 0.4321 -179.5707 -178.4339 1.5633 -0.4429 179.5895 178.4235 -1.5442 90.7457 -149.5959 -28.7235 -88.1028 31.5556 152.428 179.9824 -0.0149 -0.2305 179.7723 179.9902 -0.0422 0.2503 -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 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,7,8,4,3,5,6,1,2/E:(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s3;s2s3;s4s5;s4s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.795300 0.000000 2.397728 2.398026 0.000000 3.653551 3.653767 2.789900 0.000000 1.362611 3.666456 1.394872 2.415985 0.000000 3.666285 1.362698 1.394945 2.416158 2.416000 0.000000 2.378343 4.152385 2.416058 1.394772 1.394900 2.789781 0.000000 4.152150 2.378479 2.416072 1.394822 2.789631 1.395000 2.415800 0.000000 2.843079 2.843224 1.495000 4.284900 2.503301 2.503223 3.785358 3.785327 0.000000 4.878045 4.878170 4.281200 1.491300 3.781758 3.781884 2.499934 2.499925 5.776200 0.000000 2.609229 5.239687 3.399172 2.158473 2.151636 3.877070 1.087304 3.403357 4.653546 2.712552 0.000000 5.239653 2.617082 3.402424 2.153956 3.877152 2.156629 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2.163634 3.904063 1.094096 3.441499 4.728027 2.778992 0.000000 5.306234 2.716414 3.466526 2.182035 3.900467 2.183027 3.435016 1.098492 4.749503 2.757410 4.356628 0.000000 2.957971 3.606495 2.190112 4.918799 2.910908 3.303187 4.248914 4.528689 1.109310 6.416988 4.984042 5.426939 0.000000 4.019282 2.341265 2.155248 4.885498 3.461414 2.647580 4.639074 4.060317 1.100310 6.378757 5.589802 4.739967 1.779655 0.000000 2.961034 3.608378 2.190041 4.920855 2.912582 3.304267 4.252266 4.531629 1.109283 6.410102 4.988967 5.431071 1.795523 1.779750 0.000000 5.391056 5.445403 4.892711 2.177618 4.340988 4.334122 3.085726 3.069630 6.382005 1.107527 3.229050 3.174733 7.007907 6.830254 6.729230 0.000000 5.789535 5.078093 4.919690 2.182950 4.594330 4.113076 3.417957 2.721427 6.413362 1.104695 3.765795 2.523174 6.899554 6.731485 7.027389 1.782042 0.000000 4.969973 5.860543 4.916711 2.178945 4.095548 4.604651 2.702985 3.427016 6.407536 1.103937 2.522487 3.758056 6.767795 6.994803 6.886845 1.781367 1.788027 0.000000 0.990173 4.828764 2.504953 4.425207 1.985687 3.904021 3.239029 4.679825 2.425384 5.771089 3.557721 5.762649 2.298025 3.523044 2.302123 6.218736 6.558599 5.881010 0.000000 5.665616 0.988860 3.241546 3.920802 4.394371 1.985946 4.676237 2.512312 3.832140 4.960106 5.760186 2.335144 4.568572 3.301958 4.571116 5.347790 4.830500 5.890580 5.725979 0.000000 1.7348626 1.2268481 0.7253075 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 16530 LenC2= 3120 LenP2D= 11211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.80D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.467623660073 -460.545013442665 -0.077389782591 -460.691139586084 -0.146126143419 -460.694179661214 -0.003040075130 -460.699348324403 -0.005168663189 -460.699798439690 -0.000450115288 -460.699802323974 -0.000003884284 -460.699805048760 -0.000002724785 -460.699755355403 0.000049693356 -460.699755580499 -0.000000225096 -460.699755535229 0.000000045271 -460.699755636743 -0.000000101514 -460.699755639124 -0.000000002381 -460.699755639196 -0.000000000072 -460.699755639219 -0.000000000023 -460.699755639226 -0.000000000007 -460.699755639 16 4.591863630996e+02 -2.115132593642e+03 6.755908480188e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27406957. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11406237e-02 6.43350876e-01 2.02975578e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004793229 -0.029460036 -0.000025044 0.031324351 0.015559191 -0.000115626 0.022427919 0.015503772 -0.000125521 -0.004039293 -0.001199152 -0.002426194 -0.014827910 0.015581615 0.000813652 -0.021398013 -0.017359538 0.000891226 -0.005832661 -0.013647466 0.000067239 -0.006486265 0.004050970 0.000031115 0.006619846 0.000476550 -0.000223095 -0.007790090 -0.000494929 -0.003115674 -0.001580903 -0.004767442 -0.000442565 -0.004650467 0.006634821 -0.000403045 0.006852431 -0.004825861 -0.006023595 -0.001780279 0.004445951 -0.000006740 0.006810849 -0.004861333 0.006082902 -0.006197886 0.000168110 0.006058878 -0.003586169 0.005451308 -0.000712933 -0.003105621 -0.005163072 -0.000267842 0.017993031 0.000482342 -0.000052761 -0.005959641 0.013424198 -0.000004377 0.031324351 0.009591750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.709643570636 -460.709672022058 -0.000028451422 -460.709677996803 -0.000005974744 -460.709694307701 -0.000016310899 -460.709694615359 -0.000000307658 -460.709694653527 -0.000000038168 -460.709694659785 -0.000000006259 -460.709694659956 -0.000000000170 -460.709694659999 -0.000000000044 -460.709694659984 0.000000000016 -460.709694659989 -0.000000000005 -460.709694660 11 4.584467904601e+02 -2.095941775574e+03 6.665056208099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404953. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.791194 -18.786336 -9.964553 -9.960544 -9.915118 -9.909643 -9.897055 -9.896853 -9.890416 -9.889368 -0.967952 -0.964085 -0.773912 -0.712706 -0.665533 -0.654321 -0.596562 -0.561469 -0.539632 -0.487435 -0.446754 -0.433803 -0.424798 -0.388021 -0.368137 -0.360116 -0.357324 -0.344351 -0.338158 -0.334594 -0.324533 -0.315919 -0.302564 -0.291642 -0.256356 -0.194009 -0.186127 -0.024595 -0.016250 0.026393 0.042643 0.085594 0.102382 0.103637 0.123484 0.143917 0.150619 0.156630 0.160607 0.169405 0.181006 0.190280 0.193162 0.201499 0.227256 0.246787 0.253278 0.260143 0.275894 0.285191 0.303104 0.312607 0.333943 0.348226 0.357644 0.366134 0.381904 0.387888 0.403319 0.410033 0.420718 0.424262 0.430315 0.440120 0.444126 0.455189 0.523915 0.530880 0.573909 0.592297 0.604567 0.653128 0.662444 0.716344 0.719710 0.725602 0.751010 0.768628 0.791228 0.863329 0.896467 0.919053 0.947162 0.956927 0.961710 1.012859 1.015389 1.028103 1.058998 1.081868 1.103163 1.117530 1.144992 1.207919 1.254381 1.266782 1.308467 1.378359 1.691424 1.748297 22.287871 22.546136 22.576607 22.613075 22.640222 22.685561 22.698235 22.796932 41.511017 41.534202 29.117065 29.116923 15.956425 15.956364 15.956856 15.954571 15.956235 15.954029 15.956144 15.953817 2.568448 2.581558 1.593545 1.543806 1.783379 1.411055 1.544081 1.676176 1.659084 1.621885 1.662636 1.444541 1.326370 0.990098 0.932954 1.195765 1.312079 1.802172 1.326020 1.268295 1.758118 1.458965 2.180617 1.895807 1.643557 1.509302 1.654653 1.533879 1.690135 1.515420 1.459289 1.422270 1.657462 1.239312 1.150213 1.478808 1.245677 1.725839 1.197827 1.150761 1.217092 1.358041 1.201391 1.792497 1.075048 1.237688 1.444593 1.869064 1.541647 1.530212 1.098074 1.302274 1.288900 1.420390 1.763261 2.078619 2.167812 2.170198 1.941058 1.867940 2.046639 2.092684 2.231463 1.862349 1.617248 1.815469 2.052768 1.612718 2.677516 2.940797 2.638924 2.292965 2.649458 2.585426 2.615699 2.396110 2.324862 2.549602 2.491536 3.110306 3.162311 2.994487 2.785399 3.063539 2.803756 2.813455 2.705345 2.698017 2.544383 2.572032 2.802183 2.893184 2.931060 2.650164 2.653692 2.700001 2.594824 2.860701 5.057808 5.088341 57.409712 57.412944 57.407373 57.400469 57.389494 57.395539 57.391959 57.384617 105.846361 105.845002 4.584467904601D+02 PT331.300S Thu Jun 1 16:18:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.411150 -0.430619 0.095941 0.597689 0.236284 0.246412 -0.602823 -0.682628 -0.874681 -0.818759 0.256549 0.221583 0.228136 0.296315 0.228013 0.236757 0.219708 0.227908 0.368697 0.360667 0.00000 -9.90964 -9.89705 -9.89685 -9.89042 -9.88937 -0.96795 -0.96408 -0.77391 -0.71271 -0.66553 -0.65432 -0.59656 -0.56147 -0.53963 -0.48744 -0.44675 -0.43380 -0.42480 -0.38802 -0.36814 -0.36012 -0.35732 -0.34435 -0.33816 -0.33459 -0.32453 -0.31592 -0.30256 -0.29164 -0.25636 -0.19401 -0.18613 -0.02460 -0.01625 0.02639 0.04264 0.08559 0.10238 0.10364 0.12348 0.14392 0.15062 0.15663 0.16061 0.16941 0.18101 0.19028 0.19316 0.20150 0.22726 0.24679 0.25328 0.26014 0.27589 0.28519 0.30310 0.31261 0.33394 0.34823 0.35764 0.36613 0.38190 0.38789 0.40332 0.41003 0.42072 0.42426 0.43032 0.44012 0.44413 0.45519 0.52391 0.53088 0.57391 0.59230 0.60457 0.65313 0.66244 0.71634 0.71971 0.72560 0.75101 0.76863 0.79123 0.86333 0.89647 0.91905 0.94716 0.95693 0.96171 1.01286 1.01539 1.02810 1.05900 1.08187 1.10316 1.11753 1.14499 1.20792 1.25438 1.26678 1.30847 1.37836 1.69142 1.74830 22.28787 22.54614 22.57661 22.61308 22.64022 22.68556 22.69823 22.79693 41.51102 41.53420 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 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 -18.79119 -18.78634 -9.96455 -9.96054 -9.91512 -9.90964 -9.89705 -9.89685 -9.89042 -9.88937 -0.96795 -0.96408 -0.77391 -0.71271 -0.66553 -0.65432 -0.59656 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18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|19 H 1S|2S|20 H 1S|2S 1.13230 0.85945 0.94819 0.89852 1.03220 1.11021 1.31247 0.23959 0.36677 0.53402 1.13230 0.85946 0.94662 0.89954 1.16311 0.97311 1.31941 0.41365 0.21441 0.53531 1.17426 0.81406 0.74143 0.39577 0.88707 0.89312 0.84440 -0.06618 -0.07474 0.26562 1.17443 0.81407 0.75935 0.37319 0.90022 0.91513 0.75291 -0.15598 -0.29098 0.20514 1.17447 0.81390 0.77212 0.34852 0.92292 0.79443 0.80790 -0.04120 -0.00486 0.20084 1.17447 0.81388 0.77263 0.34092 0.91065 0.80088 0.81260 -0.02154 -0.03584 0.20350 1.17429 0.81409 0.74289 0.55611 0.89574 0.93301 0.81880 0.19189 0.17979 0.26477 1.17427 0.81411 0.73702 0.55845 0.89132 0.91912 0.84156 0.16319 0.22531 0.29736 1.17417 0.81435 0.71790 0.74410 0.86724 0.95297 0.91584 0.14417 0.32062 0.19958 1.17420 0.81433 0.72383 0.73223 0.86962 0.93554 0.92502 0.14865 0.25318 0.23360 0.51164 0.23487 0.51348 0.26684 0.50703 0.26577 0.50526 0.20106 0.50705 0.26554 0.50704 0.25760 0.51035 0.26959 0.51017 0.26210 0.48365 0.15022 0.48415 0.15825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.433711 -0.456920 0.125193 0.552540 0.210952 0.227843 -0.571383 -0.621728 -0.850933 -0.810193 0.253498 0.219679 0.227202 0.293682 0.227411 0.235358 0.220058 0.227728 0.366123 0.357602 0.00000 -6.61701350e-02 6.69739963e-01 2.63750547e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1682 1.7023 0.0670 1.7119 -50.6722 -55.8951 -62.9339 -5.6978 -0.1328 -0.0483 5.8282 0.6053 -6.4335 -5.6978 -0.1328 -0.0483 7.6007 43.8120 1.6097 -5.3871 -19.8892 0.5950 2.6417 -1.1900 -0.6531 -0.0662 -1157.7510 -654.7082 -78.4505 -37.3670 -1.7278 -13.4788 -0.6375 -4.1224 -0.1887 -301.3830 -213.5735 -144.3187 -0.0161 2.6041 -2.3734 0 -460.7096947 2.138E-9 2.113E-4 4.3331333,0.4499957,-4.783129,-4.2361657,-0.0987401,-0.0359238 C01 [X(C8H10O2)] -0.0661701 0.66974 0.0263751 @ 0.000453910 -0.000346115 0.000014090 0.000063831 0.000576838 -0.000014883 -0.000136181 -0.000625618 -0.000008893 -0.000284734 -0.000367699 0.000031286 0.000083528 0.000717449 0.000008798 -0.000152667 -0.000393397 0.000010415 -0.000067576 0.000203933 -0.000027044 0.000368960 0.000272750 -0.000002437 -0.000158082 0.000237553 0.000010891 0.000070838 0.000021712 0.000056285 0.000032097 0.000016173 0.000016802 -0.000031613 -0.000104264 0.000007121 -0.000036022 0.000095462 0.000049341 0.000112661 -0.000178924 -0.000003982 -0.000050988 0.000094570 -0.000056666 0.000044146 -0.000002792 -0.000077832 0.000014120 -0.000136083 -0.000005190 -0.000020309 0.000135886 -0.000002805 -0.000393192 0.000002089 -0.000015121 0.000087273 -0.000219523 0.000009825 128.08440000000002 AuxInfo=1/0/N:10,9,7,8,4,3,5,6,1,2/E:(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s3;s2s3;s4s5;s4s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000068103 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,7,8,4,3,5,6,1,2/E:(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s3;s2s3;s4s5;s4s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14627.inp" -scrdir="/scratch/" chk=000068103-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 000068103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 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| 0.000709 0.000212 0.051205 0.011372 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.741077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.2796789233 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,7,8,4,3,5,6,1,2/E:(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s3;s2s3;s4s5;s4s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.862339 0.000000 2.461250 2.402221 0.000000 3.701078 3.755631 2.879651 0.000000 1.407127 3.686442 1.420739 2.444814 0.000000 3.718437 1.412098 1.416655 2.453337 2.411159 0.000000 2.397115 4.222169 2.484042 1.412812 1.412224 2.810501 0.000000 4.207783 2.467012 2.478207 1.416927 2.802012 1.414432 2.437666 0.000000 2.940898 2.846652 1.517163 4.396786 2.564549 2.567177 3.874712 3.875152 0.000000 4.942809 5.017012 4.399144 1.519733 3.841752 3.848655 2.546972 2.550130 5.916265 0.000000 2.584613 5.315308 3.458287 2.190873 2.163634 3.904063 1.094096 3.441500 4.728026 2.778992 0.000000 5.306235 2.716415 3.466527 2.182036 3.900467 2.183027 3.435017 1.098492 4.749504 2.757410 4.356629 0.000000 2.957971 3.606495 2.190113 4.918799 2.910908 3.303187 4.248914 4.528689 1.109310 6.416988 4.984042 5.426940 0.000000 4.019282 2.341265 2.155248 4.885497 3.461414 2.647580 4.639074 4.060316 1.100310 6.378756 5.589802 4.739967 1.779655 0.000000 2.961035 3.608378 2.190042 4.920855 2.912583 3.304267 4.252267 4.531630 1.109284 6.410103 4.988968 5.431072 1.795524 1.779751 0.000000 5.391056 5.445403 4.892711 2.177619 4.340988 4.334122 3.085727 3.069631 6.382005 1.107527 3.229051 3.174733 7.007908 6.830254 6.729231 0.000000 5.789534 5.078093 4.919689 2.182950 4.594329 4.113076 3.417957 2.721426 6.413361 1.104695 3.765796 2.523174 6.899553 6.731484 7.027389 1.782042 0.000000 4.969972 5.860543 4.916710 2.178945 4.095547 4.604650 2.702985 3.427016 6.407536 1.103937 2.522486 3.758056 6.767794 6.994803 6.886845 1.781368 1.788028 0.000000 0.990173 4.828763 2.504952 4.425206 1.985687 3.904020 3.239029 4.679825 2.425383 5.771089 3.557720 5.762649 2.298025 3.523044 2.302123 6.218737 6.558598 5.881010 0.000000 5.665616 0.988860 3.241546 3.920802 4.394371 1.985947 4.676238 2.512311 3.832140 4.960106 5.760187 2.335144 4.568573 3.301958 4.571116 5.347791 4.830499 5.890580 5.725979 0.000000 C8H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,7,8,4,3,5,6,1,2/E:(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s3;s2s3;s4s5;s4s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.7348628 1.2268482 0.7253075 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= 16530 LenC2= 3120 LenP2D= 11211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.80D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.493468331842 -460.558440351660 -0.064972019818 -460.697896544294 -0.139456192633 -460.703206866941 -0.005310322647 -460.709058309200 -0.005851442260 -460.709722051959 -0.000663742759 -460.709729893148 -0.000007841189 -460.709733517960 -0.000003624812 -460.709694255846 0.000039262115 -460.709694437578 -0.000000181733 -460.709694410655 0.000000026923 -460.709694476765 -0.000000066110 -460.709694478892 -0.000000002127 -460.709694478986 -0.000000000094 -460.709694479007 -0.000000000022 -460.709694479011 -0.000000000003 -460.709694479 16 4.584467886640e+02 -2.095941795362e+03 6.665056332956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405153. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27401820. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 2.25D+02 9.25D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 5.73D+01 1.52D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 2.43D-01 7.70D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 5.71D-05 9.75D-04. 36 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 7.93D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 6.91D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 4.55D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.542 -2.596 107.422 -0.316 -0.022 48.817 214.832 -3.883 223.292 -0.386 0.002 73.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.300S Thu Jun 1 16:21:16 2017 -18.79119 -18.78634 -9.96455 -9.96054 -9.91512 -9.90964 -9.89706 -9.89685 -9.89042 -9.88937 -0.96795 -0.96408 -0.77391 -0.71271 -0.66553 -0.65432 -0.59656 -0.56147 -0.53963 -0.48744 -0.44675 -0.43380 -0.42480 -0.38802 -0.36814 -0.36012 -0.35732 -0.34435 -0.33816 -0.33459 -0.32453 -0.31592 -0.30256 -0.29164 -0.25636 -0.19401 -0.18613 -0.02460 -0.01625 0.02639 0.04264 0.08559 0.10238 0.10364 0.12348 0.14392 0.15062 0.15663 0.16061 0.16941 0.18101 0.19028 0.19316 0.20150 0.22726 0.24679 0.25328 0.26014 0.27589 0.28519 0.30310 0.31261 0.33394 0.34823 0.35764 0.36613 0.38191 0.38789 0.40332 0.41004 0.42072 0.42426 0.43032 0.44012 0.44413 0.45519 0.52391 0.53088 0.57391 0.59230 0.60457 0.65313 0.66244 0.71634 0.71971 0.72560 0.75101 0.76863 0.79123 0.86333 0.89647 0.91905 0.94716 0.95693 0.96171 1.01286 1.01539 1.02810 1.05900 1.08187 1.10316 1.11753 1.14499 1.20792 1.25438 1.26678 1.30847 1.37836 1.69142 1.74830 22.28787 22.54614 22.57661 22.61307 22.64022 22.68556 22.69824 22.79693 41.51102 41.53420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.433713 -0.456922 0.125179 0.552539 0.210946 0.227866 -0.571373 -0.621742 -0.850931 -0.810189 0.253493 0.219685 0.227203 0.293682 0.227412 0.235357 0.220058 0.227727 0.366123 0.357601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.067590 -0.099321 0.125179 0.552539 0.210946 0.227866 -0.317880 -0.402057 -0.102634 -0.127047 0.00000 -7.27759360e-02 6.69062454e-01 2.61915503e-02 1.22542123e+02 -2.59621250e+00 1.07421669e+02 -3.15564900e-01 -2.16217957e-02 4.88167683e+01 -9.3573 -5.6639 -0.0010 -0.0005 0.0007 8.4628 46.1155 117.5671 127.2912 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 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|A|A|A|A|A|A 45.8230 117.5603 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0.7575 1.2866 0.6113 0.6239 1.0553 2.6657 0.8042 0.9334 0.9815 1.4975 2.2197 1.0289 1.0721 1.8461 1.3731 5.6521 4.9740 1.4090 1.5213 3.6089 1.3654 1.3496 1.5482 1.3655 4.7603 9.2134 11.1446 5.3460 5.4130 5.8958 6.0261 6.1665 6.2123 6.2285 6.4281 7.9954 8.0881 0.3516 1.1077 0.0885 4.0823 1.5340 1.6228 0.2508 0.3989 18.9831 271.7653 1.3962 0.6245 2.4935 3.1166 9.0630 9.8385 0.0853 4.1570 9.4548 39.9715 13.3797 17.4538 22.2397 0.7458 0.6168 21.5032 250.2938 11.5524 116.8732 17.3513 81.7561 21.2093 35.9102 6.3463 2.6922 18.1578 18.4114 14.7777 12.2558 55.6691 16.3102 35.7862 122.1509 64.3710 41.5225 35.7721 26.8666 23.4724 19.0462 15.0981 3.4190 3.8553 30.8682 30.3391 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.59 0.02 0.00 0.29 0.50 -0.01 0.26 -0.50 0.00 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