Gaussian 09 GINC-KIMIK2025 CBGUSER 000159160 EM64L-G09RevD.01 1-Sep-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:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17900.inp" -scrdir="/scratch/" chk=000159160.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 000159160 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 5 5 6 6 7 7 8 9 9 10 10 3 16 4 17 4 5 11 6 12 7 13 8 14 8 9 15 10 18 19 20 1.4298 0.9724 1.429 0.9729 1.5431 1.5057 1.0968 1.5 1.0958 1.3476 1.0882 1.3396 1.0864 1.4544 1.4476 1.0861 1.3293 1.0864 1.0856 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 7 7 10 9 9 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 4 5 11 5 11 11 3 6 12 6 12 12 7 13 13 8 14 14 8 9 9 7 15 15 10 18 18 19 20 20 107.4989 108.034 108.1833 107.8251 107.1567 114.9682 110.2783 108.1327 108.3282 107.9247 106.9416 114.2658 110.496 108.6048 124.0281 114.7555 121.1863 122.8713 117.8535 119.2679 118.6843 119.1705 122.1139 122.5776 119.5177 117.8912 123.1664 117.3067 119.4569 119.7868 123.4298 116.7758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 16 16 16 17 17 17 1 1 1 5 5 5 11 11 11 1 1 4 4 11 11 2 2 3 3 12 12 3 3 13 13 4 4 14 14 5 5 9 9 5 5 8 8 7 7 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 5 11 3 6 12 2 6 12 2 6 12 2 6 12 7 13 7 13 7 13 8 14 8 14 8 14 8 9 8 9 7 15 7 15 6 15 6 15 10 18 10 18 19 20 19 20 63.3502 -171.7374 -55.5438 -58.805 65.4011 -177.9155 -137.1328 102.5379 -20.2901 102.3125 -18.0168 -140.8448 -20.2371 -140.5664 96.6055 -108.4433 69.5779 12.3078 -169.671 136.0031 -45.9757 -107.8712 71.1381 12.6828 -168.3079 136.5318 -44.4589 0.873 178.8816 -177.0264 0.9822 0.5856 179.2219 -178.4103 0.226 -8.0655 173.2771 173.9875 -4.6699 40.0094 -143.0547 -142.0532 34.8827 178.5415 -0.4211 1.6684 -177.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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= 3126 LenP2D= 11375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.16D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00306 0.00740 0.01287 0.01341 0.01433 0.01635 0.01949 0.02045 0.02320 0.02337 0.03022 0.03266 0.04161 0.04632 0.05675 0.06342 0.07956 0.08373 0.14200 0.15441 0.15814 0.15970 0.15997 0.16013 0.16044 0.16222 0.17032 0.17362 0.20034 0.21013 0.21438 0.22906 0.24132 0.27949 0.30875 0.31941 0.34156 0.34238 0.35060 0.35229 0.35250 0.35304 0.35386 0.35665 0.36886 0.38584 0.40656 0.42451 0.52811 0.52936 0.53840 0.56217 0.60571 RFO step: Lambda=-1.09063977D-07. 1 2 3 0.00255098 0.00000404 0.00000000 0.00000312 0.00000049 0.00000049 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 D41 D42 D43 D44 D45 D46 D47 2.81015 1.87635 2.82277 1.87538 2.94332 2.84624 2.10379 2.85191 2.08710 2.59817 2.07036 2.57895 2.07006 2.79870 2.80066 2.07485 2.57215 2.07992 2.06913 2.07216 1.89026 1.88336 1.95264 1.84592 1.90898 2.00634 1.83591 1.91364 1.91371 1.91396 1.79960 2.00093 1.88856 1.93620 2.13702 2.03194 2.11170 2.10769 2.05464 2.11922 2.08177 2.15745 2.04320 2.13783 2.09527 2.05008 2.21204 2.01098 2.06007 2.11475 2.13176 2.03661 1.26625 -2.82032 -0.76073 -1.45885 0.75264 2.81592 -2.48106 1.64071 -0.53023 1.69642 -0.46499 -2.63593 -0.41020 -2.57161 1.54064 -1.88109 1.18486 0.28219 -2.93504 2.34563 -0.87160 -1.78412 1.29699 0.37716 -2.82492 2.52266 -0.67942 0.02514 3.12362 -3.03743 0.06105 -0.07248 3.06745 3.13186 -0.01139 -0.14645 2.99677 3.03546 -0.10451 0.38848 -2.76884 -2.79535 0.33052 -3.12068 0.03365 0.03702 -3.09183 0.00013 -0.00002 0.00010 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00008 0.00000 -0.00018 0.00001 0.00017 -0.00012 0.00001 0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00000 0.00010 0.00016 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00033 -0.00027 0.00008 -0.00009 0.00020 -0.00013 0.00021 0.00032 -0.00014 0.00023 0.00011 -0.00052 0.00002 -0.00004 0.00006 -0.00005 0.00011 -0.00031 0.00019 0.00012 0.00021 -0.00033 0.00002 0.00013 -0.00015 0.00016 -0.00016 0.00001 0.00003 -0.00009 0.00006 0.00106 0.00120 0.00144 0.00258 0.00284 0.00292 0.00130 0.00115 0.00145 0.00126 0.00111 0.00141 0.00096 0.00082 0.00112 -0.00010 -0.00038 -0.00026 -0.00054 -0.00014 -0.00042 -0.00150 -0.00166 -0.00111 -0.00127 -0.00171 -0.00187 -0.00069 -0.00053 -0.00040 -0.00025 0.00015 0.00004 0.00033 0.00022 0.00078 0.00089 0.00062 0.00073 -0.00286 -0.00267 -0.00270 -0.00251 -0.00001 -0.00015 -0.00021 -0.00034 0.00028 -0.00002 0.00014 -0.00003 -0.00004 -0.00010 -0.00004 -0.00004 -0.00009 0.00003 -0.00003 -0.00004 -0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00013 -0.00041 -0.00010 -0.00010 -0.00017 0.00005 0.00019 0.00013 0.00007 -0.00013 -0.00042 0.00011 0.00020 0.00012 0.00009 -0.00016 0.00009 0.00003 -0.00003 0.00000 -0.00004 0.00011 -0.00007 0.00004 -0.00001 -0.00003 0.00018 -0.00012 -0.00006 -0.00005 0.00010 -0.00006 0.00054 0.00046 0.00047 0.00055 0.00064 0.00050 0.00047 0.00050 0.00011 0.00064 0.00068 0.00029 0.00033 0.00036 -0.00003 -0.00029 -0.00001 -0.00046 -0.00019 -0.00010 0.00017 -0.00049 -0.00058 -0.00042 -0.00051 0.00003 -0.00006 -0.00006 0.00008 -0.00033 -0.00020 -0.00009 -0.00016 0.00000 -0.00006 0.00037 0.00043 0.00024 0.00030 -0.00145 -0.00185 -0.00132 -0.00171 -0.00054 0.00003 -0.00014 0.00044 0.00036 -0.00002 -0.00004 -0.00002 0.00012 -0.00021 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00008 -0.00001 0.00006 0.00018 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00012 -0.00007 -0.00037 -0.00002 -0.00026 0.00025 0.00006 0.00034 0.00039 -0.00027 -0.00019 0.00022 -0.00032 0.00014 0.00006 -0.00010 0.00004 0.00013 -0.00034 0.00019 0.00008 0.00033 -0.00040 0.00006 0.00012 -0.00018 0.00034 -0.00028 -0.00006 -0.00001 0.00001 0.00000 0.00160 0.00166 0.00191 0.00312 0.00348 0.00342 0.00176 0.00166 0.00157 0.00190 0.00179 0.00170 0.00129 0.00118 0.00109 -0.00039 -0.00039 -0.00072 -0.00072 -0.00024 -0.00024 -0.00199 -0.00224 -0.00153 -0.00178 -0.00168 -0.00193 -0.00074 -0.00045 -0.00074 -0.00045 0.00006 -0.00011 0.00034 0.00016 0.00114 0.00131 0.00086 0.00102 -0.00432 -0.00452 -0.00402 -0.00422 -0.00055 -0.00011 -0.00034 0.00009 2.81051 1.87633 2.82274 1.87536 2.94344 2.84602 2.10376 2.85187 2.08705 2.59816 2.07036 2.57887 2.07005 2.79875 2.80085 2.07484 2.57213 2.07988 2.06909 2.07215 1.89014 1.88329 1.95227 1.84590 1.90872 2.00659 1.83596 1.91398 1.91410 1.91369 1.79941 2.00115 1.88824 1.93634 2.13708 2.03184 2.11174 2.10782 2.05431 2.11941 2.08186 2.15778 2.04280 2.13789 2.09539 2.04990 2.21238 2.01070 2.06001 2.11474 2.13177 2.03661 1.26785 -2.81866 -0.75882 -1.45573 0.75612 2.81934 -2.47930 1.64237 -0.52866 1.69832 -0.46320 -2.63423 -0.40891 -2.57043 1.54173 -1.88148 1.18447 0.28147 -2.93577 2.34539 -0.87185 -1.78610 1.29475 0.37563 -2.82670 2.52097 -0.68135 0.02439 3.12316 -3.03816 0.06061 -0.07242 3.06734 3.13220 -0.01123 -0.14530 2.99808 3.03632 -0.10348 0.38416 -2.77335 -2.79937 0.32630 -3.12123 0.03354 0.03668 -3.09174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000022 0.009754 0.002551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023265e-07 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 5 5 6 6 7 7 8 9 9 10 10 3 16 4 17 4 5 11 6 12 7 13 8 14 8 9 15 10 18 19 20 1.4871 0.9929 1.4937 0.9924 1.5575 1.5062 1.1133 1.5092 1.1044 1.3749 1.0956 1.3647 1.0954 1.481 1.482 1.098 1.3611 1.1006 1.0949 1.0965 -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 = 0.0|-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 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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 7 7 10 9 9 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 4 5 11 5 11 11 3 6 12 6 12 12 7 13 13 8 14 14 8 9 9 7 15 15 10 18 18 19 20 20 108.3038 107.9085 111.8781 105.7634 109.3764 114.9549 105.1897 109.6435 109.6475 109.6619 103.1097 114.645 108.2066 110.9362 122.4424 116.4215 120.9915 120.7616 117.7224 121.4226 119.2768 123.6128 117.0669 122.4887 120.0502 117.4611 126.7403 115.2206 118.0333 121.1664 122.1408 116.6891 -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 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 D45 D46 16 16 16 17 17 17 1 1 1 5 5 5 11 11 11 1 1 4 4 11 11 2 2 3 3 12 12 3 3 13 13 4 4 14 14 5 5 9 9 5 5 8 8 7 7 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 4 5 11 3 6 12 2 6 12 2 6 12 2 6 12 7 13 7 13 7 13 8 14 8 14 8 14 8 9 8 9 7 15 7 15 6 15 6 15 10 18 10 18 19 20 19 72.5506 -161.5922 -43.5869 -83.5862 43.1228 161.3402 -142.1546 94.0058 -30.3798 97.1977 -26.6419 -151.0275 -23.5027 -147.3423 88.2721 -107.7785 67.8874 16.1685 -168.1656 134.3948 -49.9393 -102.2223 74.3122 21.6096 -161.8558 144.5375 -38.9279 1.4402 178.97 -174.0316 3.4981 -4.1526 175.7521 179.4424 -0.6528 -8.3909 171.7021 173.9192 -5.9878 22.2581 -158.6427 -160.1616 18.9376 -178.8019 1.928 2.1214 -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|-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:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.511856 0.000000 1.429761 2.410391 0.000000 2.408827 1.428963 1.543127 0.000000 2.372626 3.376324 1.505704 2.570983 0.000000 3.363240 2.368791 2.556099 1.499967 2.827707 0.000000 3.367201 3.755795 2.520700 2.937063 1.347555 2.451130 0.000000 3.715727 3.341442 2.888451 2.495112 2.410964 1.339596 1.454433 0.000000 4.557611 5.103362 3.833333 4.381230 2.411064 3.769011 1.447642 2.539611 0.000000 5.213174 5.704040 4.417649 5.193993 2.938594 4.813315 2.442978 3.688976 1.329281 0.000000 2.042665 2.430837 1.096840 2.181174 2.120889 3.398804 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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 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 1.13232 0.85947 0.94588 0.90282 1.05596 1.22574 1.17744 0.27150 0.43848 0.40846 1.13230 0.85950 0.94530 0.89494 1.13695 1.32450 1.00139 0.36840 0.51927 0.23963 1.17437 0.81402 0.74312 0.59280 0.91045 0.83193 0.84503 0.11050 0.07317 0.10718 1.17438 0.81399 0.74742 0.58059 0.92150 0.89017 0.77307 0.21476 0.02430 0.03601 1.17436 0.81395 0.74847 0.55145 0.89452 0.93186 0.78457 0.12496 0.12497 0.24702 1.17439 0.81407 0.75525 0.49305 0.93537 0.88933 0.78614 0.02386 0.11320 0.23365 1.17434 0.81394 0.76226 0.38646 0.92645 0.91384 0.78729 -0.14515 -0.18468 0.14959 1.17437 0.81400 0.75487 0.52194 0.94339 0.89666 0.79255 0.07801 0.16428 0.22628 1.17438 0.81403 0.76323 0.45444 0.91915 0.81136 0.90208 0.02177 0.21876 0.11617 1.17441 0.81420 0.75757 0.57209 0.94724 0.78652 0.89912 0.21331 0.23243 0.17701 0.51892 0.26222 0.51999 0.24029 0.51820 0.22397 0.51849 0.24400 0.52038 0.24228 0.49966 0.16284 0.49609 0.16128 0.51960 0.25126 0.51755 0.26271 0.51761 0.24925 0.7234 0.5121 -0.7656 1.1713 -56.1833 -59.7896 -59.6676 4.6517 -3.2597 6.2199 2.3635 -1.2428 -1.1207 4.6517 -3.2597 6.2199 13.3128 8.8152 -6.6513 -7.3886 -17.1589 21.8539 3.8444 4.4740 -0.1905 1.7432 -1216.4747 -471.5361 -224.9601 63.5199 -55.7416 11.8139 13.2530 14.4651 -12.2711 -276.6813 -263.3190 -115.7822 17.9954 -0.7274 -1.8172 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:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.712395 0.000000 1.487068 2.494342 0.000000 2.522589 1.493747 1.557538 0.000000 2.386805 3.404331 1.506164 2.583400 0.000000 3.400485 2.454764 2.581445 1.509163 2.891923 0.000000 3.379195 3.758270 2.525995 2.933943 1.374894 2.495419 0.000000 3.738409 3.375686 2.907387 2.499373 2.464804 1.364723 1.481006 0.000000 4.636545 5.107763 3.911022 4.405189 2.518492 3.798824 1.482047 2.527321 0.000000 5.300719 5.896204 4.585028 5.350955 3.088131 4.988394 2.542145 3.802235 1.361121 0.000000 2.132903 2.427079 1.113278 2.138684 2.152969 3.414751 3.316880 3.809288 4.593898 5.041035 0.000000 2.557856 2.049260 2.172709 1.104445 3.451668 2.165307 3.889444 3.343554 5.366174 6.340690 2.646138 0.000000 2.775326 4.259529 2.222018 3.563090 1.095587 3.987074 2.154502 3.472369 2.775961 2.861483 2.518896 4.353232 0.000000 4.233178 2.922071 3.559890 2.239559 3.985454 1.095430 3.497122 2.149702 4.675477 5.926567 4.333008 2.504503 5.079896 0.000000 4.734822 4.278889 3.999381 3.501435 3.431281 2.137446 2.213284 1.097961 2.686643 4.020323 4.903252 4.256866 4.347501 2.485706 0.000000 0.992923 3.797080 2.030936 2.796715 3.233946 3.921008 4.274762 4.504573 5.583351 6.223790 2.293195 2.496222 3.578064 4.622772 5.517584 0.000000 4.240858 0.992409 2.851042 2.031706 3.326873 2.504643 3.442836 3.107738 4.630117 5.369287 2.822631 2.858962 4.169818 3.026871 3.911075 4.500244 0.000000 5.336120 5.709653 4.698307 4.949832 3.432480 4.034833 2.190440 2.671488 1.100649 2.114772 5.489433 5.853346 3.807622 4.722227 2.372528 6.291509 5.211223 0.000000 6.323343 6.933953 5.668622 6.396945 4.168264 5.917309 3.526135 4.653026 2.143388 1.094937 6.132986 7.384185 3.895930 6.791057 4.669161 7.262995 6.357261 2.445566 0.000000 5.085745 5.725238 4.334745 5.306372 2.901080 5.251017 2.843084 4.249094 2.154786 1.096542 4.571247 6.289667 2.374270 6.270096 4.693948 5.933367 5.240318 3.109356 1.865429 0.000000 2.0809152 0.9157352 0.7745918 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 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 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= 3114 LenP2D= 11315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.25D-03 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 -460.412597257081 -460.465284121551 -0.052686864470 -460.599375851013 -0.134091729462 -460.609231218047 -0.009855367034 -460.611256868454 -0.002025650407 -460.611451284790 -0.000194416337 -460.611465092837 -0.000013808046 -460.611467726490 -0.000002633653 -460.611697673173 -0.000229946683 -460.611697628778 0.000000044395 -460.611697828499 -0.000000199721 -460.611697892756 -0.000000064257 -460.611697899133 -0.000000006377 -460.611697899664 -0.000000000530 -460.611697899708 -0.000000000045 -460.611697899718 -0.000000000009 -460.611697900 16 4.591623261889e+02 -2.107171683958e+03 6.717489353264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27406853. 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. 2.84622892e-01 2.01488395e-01 -3.01224027e-01 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 0.012561129 -0.023182876 0.026525488 -0.031499504 0.009269094 -0.021982091 0.009263992 0.010326930 0.004420531 0.016811273 0.001692207 0.005215929 -0.018296266 -0.022349026 -0.010333220 -0.015187048 0.003363950 0.009072671 -0.006240727 -0.001778197 0.005309257 0.018901374 0.008122227 0.005647383 -0.004264762 0.017583272 0.014066481 0.026038733 -0.009692964 -0.016118361 -0.005568632 0.003951341 -0.013680753 -0.006187654 -0.003341007 -0.000728429 0.003524163 -0.004227392 0.000531244 -0.006352093 0.003858161 0.001090381 0.004686927 0.006662570 0.001761864 -0.016934193 -0.006741228 0.000865393 0.010869167 0.005533218 -0.010929348 0.004095351 0.005202444 0.006407817 0.007613816 -0.002419130 -0.001147684 -0.003835047 -0.001833595 -0.005994551 0.031499504 0.011603165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.628226434141 -460.628248286487 -0.000021852345 -460.628247345658 0.000000940829 -460.628248515927 -0.000001170269 -460.628248539034 -0.000000023108 -460.628248555519 -0.000000016485 -460.628248555615 -0.000000000095 -460.628248555652 -0.000000000037 -460.628248555662 -0.000000000010 -460.628248556 9 4.583598357018e+02 -2.086266049903e+03 6.618504900601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404845. 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 -18.764905 -18.762332 -9.958878 -9.958462 -9.925897 -9.917596 -9.915709 -9.912206 -9.908743 -9.902926 -0.933581 -0.921640 -0.772040 -0.712499 -0.679742 -0.657006 -0.578242 -0.559692 -0.512372 -0.479043 -0.460566 -0.443943 -0.418316 -0.412582 -0.402073 -0.375324 -0.369854 -0.351983 -0.318016 -0.312318 -0.308614 -0.293024 -0.280552 -0.247097 -0.235559 -0.215993 -0.196659 -0.093184 -0.032835 0.034603 0.051564 0.066961 0.098456 0.100433 0.103680 0.113375 0.137576 0.144098 0.144873 0.155159 0.174311 0.193151 0.194413 0.210715 0.219971 0.228637 0.254479 0.270580 0.278012 0.292285 0.302922 0.324802 0.327835 0.331471 0.353449 0.360851 0.368277 0.374016 0.384740 0.404655 0.416827 0.435013 0.443456 0.457969 0.474650 0.488380 0.508174 0.516170 0.545574 0.586041 0.601380 0.613425 0.637945 0.659717 0.691207 0.716176 0.724118 0.762374 0.798830 0.842542 0.864756 0.896185 0.918611 0.927393 0.951956 0.971453 1.012897 1.041169 1.048960 1.086735 1.095240 1.132515 1.161938 1.197708 1.229081 1.292351 1.349488 1.442946 1.648079 1.713655 22.301763 22.485463 22.546344 22.572873 22.613800 22.672683 22.701750 22.741833 41.494836 41.500646 29.118620 29.118678 15.959353 15.959159 15.955606 15.954882 15.955786 15.955445 15.954286 15.956372 2.442250 2.591676 1.571542 1.609327 1.652612 1.684911 1.544112 1.474057 1.430263 1.271431 1.525233 1.287972 1.381899 1.469561 1.239786 1.281161 1.373986 1.501375 1.373731 1.091861 1.439034 2.110155 1.892896 1.566606 1.933205 2.143367 1.407721 1.401658 1.473367 1.507770 1.636491 1.485424 1.487564 1.340791 1.174983 1.270021 1.662346 1.481566 1.653332 1.472959 1.749668 1.371738 1.286143 1.255092 1.196272 1.707169 1.056484 1.319464 1.653691 1.287988 1.327028 1.470279 1.542027 1.618679 1.874777 2.095414 1.771152 1.870584 1.519463 1.955190 1.945860 1.777711 2.032020 1.914284 2.067316 1.702438 1.774278 1.855581 2.498439 2.421722 2.407835 2.558954 2.264418 2.233928 2.368690 2.808168 2.234364 2.431851 2.632184 3.116037 3.058225 3.108824 2.851364 2.982946 2.838168 2.959579 2.794175 2.837892 3.062538 2.796413 2.671156 2.725270 2.573605 2.644350 2.707568 2.764801 2.800775 2.978011 4.866332 4.854320 57.410491 57.398966 57.402291 57.407412 57.388354 57.399829 57.400551 57.380896 105.849916 105.849712 4.583598357018D+02 PT693.200S Fri Sep 1 19:23:45 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 -0.418050 -0.422185 -0.202569 -0.176194 -0.396126 -0.218325 0.415656 -0.366351 -0.195374 -0.573900 0.218858 0.239719 0.257834 0.237506 0.237346 0.337507 0.342632 0.229136 0.219740 0.233138 0.00000 -9.91760 -9.91571 -9.91221 -9.90874 -9.90293 -0.93358 -0.92164 -0.77204 -0.71250 -0.67974 -0.65701 -0.57824 -0.55969 -0.51237 -0.47904 -0.46057 -0.44394 -0.41832 -0.41258 -0.40207 -0.37532 -0.36985 -0.35198 -0.31802 -0.31232 -0.30861 -0.29302 -0.28055 -0.24710 -0.23556 -0.21599 -0.19666 -0.09318 -0.03284 0.03460 0.05156 0.06696 0.09846 0.10043 0.10368 0.11338 0.13758 0.14410 0.14487 0.15516 0.17431 0.19315 0.19441 0.21072 0.21997 0.22864 0.25448 0.27058 0.27801 0.29229 0.30292 0.32480 0.32783 0.33147 0.35345 0.36085 0.36828 0.37402 0.38474 0.40465 0.41683 0.43501 0.44346 0.45797 0.47465 0.48838 0.50817 0.51617 0.54557 0.58604 0.60138 0.61342 0.63794 0.65972 0.69121 0.71618 0.72412 0.76237 0.79883 0.84254 0.86476 0.89618 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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 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 1.13242 0.85939 0.95084 0.92028 1.07794 1.18741 1.15249 0.30649 0.42758 0.41452 1.13241 0.85940 0.95112 0.91122 1.14107 1.25075 1.02692 0.38998 0.46551 0.31253 1.17446 0.81403 0.74026 0.62037 0.90364 0.82049 0.82463 0.12893 0.07738 0.09636 1.17447 0.81401 0.74541 0.58936 0.92798 0.87464 0.74303 0.20769 0.01767 0.06595 1.17439 0.81399 0.74871 0.56655 0.89161 0.92316 0.77568 0.10067 0.11668 0.24067 1.17442 0.81413 0.75232 0.52341 0.92513 0.87159 0.79585 0.02827 0.12954 0.22886 1.17441 0.81399 0.75993 0.42193 0.90559 0.89931 0.78421 -0.12178 -0.19681 0.15155 1.17443 0.81403 0.75629 0.53801 0.93732 0.87974 0.78162 0.07542 0.15545 0.22042 1.17445 0.81409 0.76228 0.47710 0.90112 0.85235 0.84055 0.01067 0.18002 0.16396 1.17444 0.81424 0.75425 0.59976 0.93746 0.82835 0.84153 0.19306 0.20834 0.21264 0.50879 0.26522 0.51556 0.25142 0.51424 0.24433 0.51389 0.24811 0.51493 0.25955 0.49042 0.17230 0.48622 0.17065 0.51544 0.27369 0.51266 0.26948 0.51321 0.26749 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 -0.429375 -0.440925 -0.200542 -0.160212 -0.352106 -0.243515 0.407672 -0.332743 -0.176582 -0.564069 0.225995 0.233020 0.241425 0.238001 0.225516 0.337276 0.343139 0.210872 0.217855 0.219298 0.00000 2.78062480e-01 2.76339504e-01 -2.21464149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7068 0.7024 -0.5629 1.1444 -55.9297 -56.5434 -62.1780 4.7891 -4.0675 5.6204 2.2874 1.6737 -3.9610 4.7891 -4.0675 5.6204 16.2351 7.1103 -0.8649 -9.9781 -17.4016 21.3136 2.8204 6.5269 -1.4178 4.4654 -1254.6917 -482.0882 -242.8506 71.6211 -58.9530 24.2681 11.2078 15.3408 -9.9602 -272.3828 -284.7398 -114.0563 20.3126 -0.3251 -3.4351 0 -460.6282486 5.247E-9 4.909E-5 1.7005954,1.2443255,-2.9449209,3.5606103,-3.0240987,4.1786426 C01 [X(C8H10O2)] 0.2780625 0.2763395 -0.2214641 @ -0.000052696 -0.000093569 0.000106646 -0.000033397 0.000090950 -0.000080545 0.000096394 0.000106684 -0.000180012 0.000033577 -0.000071839 0.000164575 -0.000047910 0.000015731 0.000001939 0.000016028 0.000010387 -0.000023259 -0.000036395 -0.000008896 -0.000003027 -0.000033745 0.000001407 0.000017905 0.000066228 -0.000005195 0.000012295 0.000004237 -0.000018965 0.000030607 -0.000006135 -0.000008358 0.000038753 0.000013220 -0.000015190 -0.000023429 -0.000002139 0.000000499 0.000004067 -0.000009166 -0.000010011 -0.000018491 0.000009020 -0.000004385 -0.000018060 0.000017979 0.000014507 -0.000005882 -0.000002232 -0.000037615 0.000002728 -0.000018207 0.000008418 -0.000025398 -0.000011975 0.000009635 -0.000006114 -0.000002688 0.000015806 0.000004700 128.08440000000002 AuxInfo=1/0/N:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000159160 EM64L-G09RevD.01 1-Sep-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:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18423.inp" -scrdir="/scratch/" chk=000159160-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 000159160 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| 0.000168 0.000050 0.019087 0.005665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.265863e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.4274848002 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:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.712395 0.000000 1.487068 2.494343 0.000000 2.522589 1.493748 1.557539 0.000000 2.386806 3.404331 1.506164 2.583400 0.000000 3.400485 2.454764 2.581445 1.509163 2.891923 0.000000 3.379195 3.758270 2.525994 2.933943 1.374893 2.495418 0.000000 3.738409 3.375686 2.907387 2.499373 2.464804 1.364723 1.481006 0.000000 4.636545 5.107763 3.911022 4.405188 2.518492 3.798824 1.482047 2.527322 0.000000 5.300719 5.896204 4.585027 5.350955 3.088131 4.988394 2.542145 3.802235 1.361120 0.000000 2.132903 2.427080 1.113278 2.138683 2.152969 3.414750 3.316879 3.809287 4.593897 5.041035 0.000000 2.557856 2.049260 2.172710 1.104445 3.451667 2.165308 3.889444 3.343554 5.366174 6.340690 2.646137 0.000000 2.775326 4.259530 2.222018 3.563090 1.095587 3.987073 2.154502 3.472368 2.775960 2.861482 2.518896 4.353232 0.000000 4.233178 2.922072 3.559891 2.239559 3.985454 1.095431 3.497123 2.149701 4.675478 5.926567 4.333008 2.504505 5.079897 0.000000 4.734822 4.278889 3.999381 3.501435 3.431281 2.137445 2.213284 1.097961 2.686643 4.020322 4.903251 4.256867 4.347500 2.485706 0.000000 0.992923 3.797081 2.030936 2.796715 3.233946 3.921008 4.274761 4.504573 5.583350 6.223789 2.293194 2.496222 3.578064 4.622773 5.517584 0.000000 4.240858 0.992408 2.851042 2.031706 3.326872 2.504644 3.442835 3.107738 4.630117 5.369287 2.822630 2.858962 4.169817 3.026872 3.911075 4.500244 0.000000 5.336120 5.709653 4.698307 4.949832 3.432480 4.034832 2.190440 2.671488 1.100649 2.114772 5.489432 5.853346 3.807622 4.722227 2.372527 6.291509 5.211222 0.000000 6.323343 6.933953 5.668622 6.396944 4.168265 5.917308 3.526135 4.653026 2.143388 1.094937 6.132986 7.384185 3.895930 6.791057 4.669160 7.262995 6.357261 2.445565 0.000000 5.085745 5.725239 4.334745 5.306373 2.901080 5.251017 2.843084 4.249095 2.154786 1.096542 4.571248 6.289668 2.374270 6.270096 4.693949 5.933367 5.240318 3.109357 1.865429 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:10,9,8,6,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20OOCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s9;s3;s4;s5;s6;s8;s1;s2;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.0809151 0.9157352 0.7745918 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= 3114 LenP2D= 11315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.25D-03 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= 118 118 118 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.448042462656 -460.488242277034 -0.040199814379 -460.612004683223 -0.123762406188 -460.625259717972 -0.013255034749 -460.627497806690 -0.002238088718 -460.628134857244 -0.000637050554 -460.628145218186 -0.000010360943 -460.628148749887 -0.000003531701 -460.628246035175 -0.000097285287 -460.628245673553 0.000000361621 -460.628246192183 -0.000000518630 -460.628246217871 -0.000000025688 -460.628246233612 -0.000000015741 -460.628246234361 -0.000000000749 -460.628246234383 -0.000000000022 -460.628246234397 -0.000000000014 -460.628246234 16 4.583598640989e+02 -2.086266132731e+03 6.618505375979e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405045. 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=27401548. 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= 2.69D+02 8.61D+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= 5.52D+01 1.60D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 1.64D-01 5.59D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 5.42D-05 9.51D-04. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 5.88D-09 8.79D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 5.04D-13 9.66D-08. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 2.99D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.143 -1.163 85.263 5.781 11.438 65.936 237.378 -3.690 161.494 9.994 29.658 115.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.700S Fri Sep 1 19:26:12 2017 -18.76490 -18.76233 -9.95888 -9.95846 -9.92589 -9.91759 -9.91571 -9.91220 -9.90874 -9.90293 -0.93358 -0.92164 -0.77204 -0.71250 -0.67974 -0.65701 -0.57824 -0.55969 -0.51237 -0.47904 -0.46057 -0.44394 -0.41832 -0.41258 -0.40207 -0.37532 -0.36985 -0.35198 -0.31802 -0.31232 -0.30861 -0.29302 -0.28055 -0.24710 -0.23556 -0.21599 -0.19666 -0.09318 -0.03283 0.03460 0.05157 0.06696 0.09846 0.10043 0.10368 0.11338 0.13758 0.14410 0.14487 0.15516 0.17431 0.19315 0.19441 0.21072 0.21997 0.22864 0.25448 0.27058 0.27801 0.29229 0.30292 0.32481 0.32784 0.33148 0.35345 0.36086 0.36828 0.37402 0.38475 0.40466 0.41683 0.43502 0.44346 0.45797 0.47466 0.48838 0.50817 0.51617 0.54558 0.58604 0.60138 0.61343 0.63794 0.65972 0.69121 0.71618 0.72412 0.76238 0.79883 0.84254 0.86476 0.89618 0.91861 0.92739 0.95196 0.97145 1.01290 1.04118 1.04896 1.08674 1.09524 1.13252 1.16194 1.19771 1.22908 1.29235 1.34949 1.44294 1.64808 1.71365 22.30176 22.48546 22.54634 22.57287 22.61380 22.67268 22.70175 22.74183 41.49483 41.50065 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 -0.429385 -0.440931 -0.200497 -0.160226 -0.352116 -0.243498 0.407673 -0.332753 -0.176576 -0.564076 0.225989 0.233018 0.241427 0.237994 0.225520 0.337276 0.343139 0.210868 0.217856 0.219299 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 -0.092110 -0.097792 0.025491 0.072792 -0.110689 -0.005504 0.407673 -0.107233 0.034293 -0.126922 0.00000 2.81689084e-01 -2.78944469e-01 2.13430111e-01 1.31142876e+02 -1.16303252e+00 8.52633215e+01 5.78149374e+00 1.14382025e+01 6.59361448e+01 -10.6180 -6.1992 0.0003 0.0007 0.0007 9.1325 48.1138 83.2888 121.4538 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 48.0985 83.2493 121.4390 189.2838 221.5780 265.2369 287.5267 315.7731 331.5351 398.3710 451.2055 471.7935 521.3536 568.7763 629.5488 690.4689 730.9902 794.8260 838.5187 854.8623 909.3067 938.7834 953.0005 968.9294 975.1344 977.5171 998.5623 1045.6991 1127.9601 1154.2746 1176.6178 1190.5944 1200.1871 1276.4551 1298.9555 1307.7793 1330.0276 1340.8825 1381.3518 1402.2981 1434.9911 1599.7418 1637.2727 1659.8974 2948.0822 3039.8458 3085.7621 3101.9723 3113.3276 3145.5261 3153.7846 3205.3178 3528.3751 3544.3065 4.0418 3.0086 3.1889 3.3948 3.1866 1.1252 2.0716 1.6685 2.5150 4.2184 2.9620 3.3798 3.3066 3.6239 3.6955 1.8535 3.4609 1.7264 2.8965 1.7429 4.5351 1.3709 5.1696 3.4570 1.9980 1.4181 1.1521 1.6760 1.3628 1.5995 1.2755 1.1367 1.3510 1.6585 1.4392 1.2619 1.3211 1.2470 1.7026 1.6749 1.3224 7.6390 4.7696 6.0216 1.0825 1.0854 1.0796 1.0715 1.0869 1.0916 1.0979 1.1145 1.0662 1.0664 0.0055 0.0123 0.0277 0.0717 0.0922 0.0466 0.1009 0.0980 0.1629 0.3944 0.3553 0.4432 0.5295 0.6907 0.8629 0.5206 1.0896 0.6426 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