Gaussian 09 GINC-KIMIK2064 CBGUSER 000015302 EM64L-G09RevD.01 22-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 120.0624 0 1 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24103.inp" -scrdir="/scratch/" chk=000015302.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 3 4 4 4 4 5 6 6 7 7 7 8 9 9 9 6 8 5 8 5 7 10 11 6 12 13 14 15 16 9 17 18 19 1.4119 1.3718 1.2301 1.2235 1.5186 1.5179 1.095 1.0951 1.5162 1.0954 1.0953 1.095 1.095 1.0943 1.4987 1.0928 1.0927 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 10 2 2 4 1 1 1 5 5 12 4 4 4 14 14 15 1 1 3 8 8 8 17 17 18 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 7 10 11 10 11 11 4 6 6 5 12 13 12 13 13 14 15 16 15 16 16 3 9 9 17 18 19 18 19 19 116.1683 112.7014 108.1621 108.1813 109.5715 109.4483 108.6874 122.512 121.7983 115.6896 110.7609 109.7733 109.7281 108.0528 108.0744 110.423 111.0538 111.047 110.3877 107.8228 108.2003 108.2162 125.6904 110.2566 124.053 109.7803 109.7843 109.391 110.6382 108.6051 108.6108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 7 7 10 10 11 11 5 5 5 10 10 10 11 11 11 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 5 12 13 3 9 2 6 2 6 2 6 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 17 18 19 17 18 19 -179.9959 60.7649 -60.7588 -0.0074 179.9687 1.2562 -178.7874 -120.0351 59.9213 122.4058 -57.6378 -60.1512 59.8184 179.8414 60.3349 -179.6955 -59.6725 179.4237 -60.6067 59.4163 -0.6275 119.6429 -120.8561 179.4158 -60.3138 59.1872 60.8579 -60.9739 179.9373 -119.1655 119.0027 -0.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2605 LenP2D= 9224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00520 0.00530 0.00783 0.01534 0.02063 0.02342 0.03905 0.04209 0.05177 0.05651 0.05663 0.05921 0.06521 0.07105 0.07424 0.09503 0.10410 0.13065 0.13961 0.15744 0.15966 0.16005 0.16025 0.16251 0.16585 0.18756 0.21895 0.22056 0.24625 0.25005 0.25239 0.26161 0.30236 0.30687 0.31105 0.32072 0.33728 0.34212 0.34227 0.34238 0.34252 0.34267 0.34343 0.34521 0.34540 0.35095 0.39631 0.49182 0.81728 0.92438 RFO step: Lambda=-8.15956633D-07. 1 2 3 0.00128176 0.00000322 0.00000000 0.00000266 0.00000177 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.77724 2.65503 2.36671 2.36473 2.89754 2.90683 2.09821 2.09797 2.89903 2.09408 2.09408 2.08455 2.08467 2.08640 2.85418 2.08549 2.08549 2.07688 2.01460 1.97866 1.88771 1.88960 1.93220 1.93322 1.83619 2.14688 2.14763 1.98868 1.91378 1.92016 1.91979 1.92417 1.92392 1.86152 1.93558 1.93590 1.92976 1.86971 1.89571 1.89544 2.14031 1.92198 2.22087 1.92106 1.92059 1.91577 1.86875 1.91867 1.91855 3.13844 1.01941 -1.02625 -0.00310 -3.13904 0.01263 -3.12883 -2.13704 1.00468 2.16499 -0.97647 -1.03512 1.04025 -3.13909 1.08987 -3.11794 -1.01410 3.11985 -1.08796 1.01588 0.00537 2.12199 -2.11063 -3.13635 -1.01973 1.03083 1.02278 -1.03273 3.13684 -2.11283 2.11484 0.00123 0.00002 -0.00004 0.00010 0.00003 0.00007 0.00005 0.00001 0.00002 0.00010 0.00003 0.00003 0.00002 0.00002 0.00005 0.00009 -0.00002 0.00002 0.00006 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00010 0.00009 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00012 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00015 0.00014 0.00013 -0.00012 -0.00013 -0.00014 -0.00042 -0.00014 -0.00006 0.00011 -0.00009 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00007 -0.00010 0.00001 0.00003 -0.00012 0.00024 -0.00001 -0.00004 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00005 0.00007 0.00007 0.00003 0.00014 -0.00013 0.00001 -0.00012 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00007 0.00004 -0.00011 -0.00013 0.00017 -0.00006 -0.00005 0.00006 0.00000 -0.00012 -0.00002 0.00002 0.00262 -0.00286 0.00022 -0.00056 0.00023 -0.00055 0.00025 -0.00053 -0.00014 -0.00012 -0.00013 -0.00018 -0.00017 -0.00018 -0.00014 -0.00013 -0.00014 -0.00126 -0.00127 -0.00148 -0.00048 -0.00049 -0.00070 0.00311 0.00314 0.00306 -0.00269 -0.00266 -0.00274 0.00046 0.00008 0.00014 -0.00013 0.00026 0.00015 0.00002 0.00005 0.00022 0.00002 0.00007 0.00006 0.00006 0.00018 0.00031 -0.00003 -0.00003 0.00028 -0.00020 -0.00003 0.00008 0.00004 -0.00004 -0.00007 0.00003 0.00007 0.00016 -0.00023 -0.00009 0.00005 -0.00003 0.00013 -0.00016 0.00010 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00013 -0.00005 0.00019 -0.00004 -0.00005 -0.00001 0.00016 -0.00002 -0.00004 0.00028 0.00014 0.00000 0.00015 -0.00008 0.00046 0.00062 0.00047 0.00064 0.00038 0.00054 0.00023 0.00023 0.00024 0.00029 0.00028 0.00029 0.00026 0.00025 0.00026 0.00196 0.00204 0.00215 0.00179 0.00188 0.00199 0.00007 -0.00008 0.00001 -0.00017 -0.00032 -0.00023 0.00004 -0.00006 0.00008 -0.00002 0.00017 0.00011 0.00002 0.00003 0.00022 0.00005 0.00006 0.00004 0.00004 0.00011 0.00021 -0.00003 0.00001 0.00015 0.00004 -0.00004 0.00004 0.00002 -0.00003 -0.00003 0.00004 0.00006 0.00010 -0.00017 -0.00003 0.00008 0.00011 0.00000 -0.00015 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00008 -0.00017 0.00013 -0.00007 0.00012 0.00004 -0.00003 0.00016 0.00012 0.00003 0.00277 -0.00294 0.00068 0.00006 0.00071 0.00009 0.00063 0.00002 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00069 0.00078 0.00067 0.00131 0.00140 0.00129 0.00318 0.00306 0.00307 -0.00286 -0.00298 -0.00297 2.77728 2.65496 2.36680 2.36471 2.89771 2.90694 2.09823 2.09800 2.89924 2.09413 2.09414 2.08459 2.08471 2.08650 2.85438 2.08546 2.08550 2.07703 2.01464 1.97862 1.88775 1.88962 1.93217 1.93319 1.83623 2.14695 2.14773 1.98851 1.91376 1.92024 1.91990 1.92417 1.92377 1.86151 1.93557 1.93591 1.92976 1.86971 1.89571 1.89544 2.14026 1.92198 2.22095 1.92089 1.92072 1.91570 1.86886 1.91871 1.91852 3.13860 1.01953 -1.02623 -0.00033 3.14121 0.01331 -3.12877 -2.13634 1.00477 2.16563 -0.97646 -1.03502 1.04036 -3.13899 1.08998 -3.11783 -1.01399 3.11997 -1.08784 1.01600 0.00607 2.12277 -2.10996 -3.13504 -1.01833 1.03212 1.02595 -1.02967 3.13991 -2.11570 2.11187 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000052 0.005486 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756973e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 4 5 6 6 7 7 7 8 9 9 9 6 8 5 8 5 7 10 11 6 12 13 14 15 16 9 17 18 19 1.4697 1.405 1.2524 1.2514 1.5333 1.5382 1.1103 1.1102 1.5341 1.1081 1.1081 1.1031 1.1032 1.1041 1.5104 1.1036 1.1036 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A31 6 5 5 5 7 7 10 2 2 4 1 1 1 5 5 12 4 4 4 14 14 15 1 1 3 8 8 8 17 17 18 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 7 10 11 10 11 11 4 6 6 5 12 13 12 13 13 14 15 16 15 16 16 3 9 9 17 18 19 18 19 19 115.4282 113.369 108.1578 108.2661 110.7069 110.7652 105.206 123.0073 123.0499 113.9428 109.6516 110.0168 109.996 110.2468 110.2325 106.6574 110.9005 110.919 110.5673 107.1267 108.6165 108.601 122.6309 110.1215 127.2468 110.0686 110.0419 109.7655 107.0713 109.9316 109.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 8 8 6 6 7 7 10 10 11 11 5 5 5 10 10 10 11 11 11 2 2 2 4 4 4 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 5 12 13 3 9 2 6 2 6 2 6 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 17 18 19 17 18 179.8195 58.4077 -58.7998 -0.1778 180.1464 0.7237 -179.269 -122.4435 57.5638 124.045 -55.9477 -59.3081 59.6021 -179.8566 62.4451 -178.6446 -58.1034 178.7541 -62.3357 58.2056 0.3079 121.5813 -120.9304 -179.6995 -58.4261 59.0623 58.6007 -59.1713 179.7275 -121.0563 121.1716 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.678982 0.000000 2.310264 4.862478 0.000000 3.792729 2.413983 5.202732 0.000000 2.410393 1.230076 4.219743 1.518618 0.000000 1.411948 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0.00642 -0.39653 -0.00598 0.24497 -1.08289 0.00218 -0.01901 0.51061 0.39397 0.49441 0.00985 0.02425 0.05551 -0.00838 0.01347 0.00291 0.00091 -0.00255 0.00999 -0.00063 0.00202 0.00306 0.00207 -0.00028 0.00005 0.00047 0.00026 0.00033 -0.00011 0.00013 0.00352 0.00017 -0.00886 0.00403 -0.01364 0.00034 0.00117 0.00906 0.01180 -0.02928 -0.00317 -0.00007 -0.02262 -0.01578 0.00055 0.00005 0.00704 0.04083 0.19138 -0.00394 0.06110 0.00128 -0.00842 -0.00191 0.04891 -0.00003 -0.00055 0.00288 -0.00087 -0.00044 0.38452 0.20119 0.32940 -0.34530 0.19846 -0.86109 -0.55796 0.04049 0.81117 0.05681 1.65554 -0.00538 0.19120 -0.23383 -0.16043 -0.36541 -0.01452 -0.36898 0.01482 -0.08701 -1.02631 0.02837 0.27869 0.00224 0.10583 -0.09598 0.00178 0.27117 -0.41693 0.22341 0.00312 -0.08016 -0.28795 -0.04800 -0.32774 -0.52311 -0.49756 -0.17977 -0.30119 -0.00577 -0.01028 -0.54411 0.47340 -0.16047 -0.07564 -0.03632 -1.47103 -0.30505 0.02362 -0.66497 -0.01584 0.57822 0.00149 -0.11577 2.12416 -0.00385 0.02577 -0.43535 -0.35551 -0.42085 0.02383 -0.20634 -0.19523 0.09033 -0.06997 -0.00053 -0.00321 0.03440 -0.13096 0.00741 -0.00826 -0.03111 -0.02269 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 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85933 0.95116 0.86608 0.99452 1.19561 1.26937 0.11656 0.35918 0.45499 1.13252 0.85915 0.97999 0.85359 1.35949 1.08504 0.93393 0.42897 0.19223 0.33928 1.13249 0.85920 0.97575 0.84259 1.29633 1.09314 1.00752 0.42819 0.21598 0.37597 1.17421 0.81421 0.72881 0.60694 0.87277 0.90676 0.92797 0.06901 0.16209 0.20640 1.17461 0.81385 0.79280 0.34492 0.93601 0.87462 0.65753 0.04992 0.02625 0.15672 1.17424 0.81415 0.74699 0.60553 0.81210 0.86406 0.98441 0.03515 0.08915 0.20512 1.17419 0.81438 0.72587 0.67372 0.87134 0.91791 0.94004 0.14602 0.16987 0.24047 1.17460 0.81404 0.81334 0.19499 0.83295 0.90504 0.72542 0.06184 0.05682 0.15744 1.17413 0.81430 0.72867 0.70256 0.91066 0.90996 0.94450 0.17709 0.17797 0.21484 0.51240 0.25435 0.51257 0.25571 0.51136 0.24415 0.51148 0.24450 0.51205 0.25343 0.51213 0.25432 0.51440 0.26919 0.50720 0.24190 0.50724 0.24196 0.50815 0.24878 -1.0352 -1.2940 -0.0150 1.6572 -50.7754 -60.5236 -50.7009 12.4834 -0.0313 -0.0498 3.2246 -6.5237 3.2990 12.4834 -0.0313 -0.0498 9.6421 1.7204 0.2073 -0.6850 18.2691 -0.0346 4.1458 0.4389 -0.0165 0.0802 -1968.9818 -307.6844 -71.7236 54.6915 -0.9159 -4.1687 0.2048 -0.4185 -0.0631 -417.4197 -342.3489 -53.9089 0.0320 -0.0408 -8.0101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.731907 0.000000 2.331509 4.912639 0.000000 3.845024 2.451891 5.203509 0.000000 2.455560 1.252411 4.238756 1.533312 0.000000 1.469652 2.453091 2.724539 2.571714 1.534099 0.000000 5.021807 2.848804 6.650418 1.538228 2.566761 3.945879 0.000000 1.404979 4.136664 1.251362 4.995609 3.750437 2.430439 6.299695 0.000000 2.390645 4.884748 2.476888 6.231581 4.834820 3.750817 7.393859 1.510366 0.000000 4.128905 3.157013 5.174338 1.110327 2.155221 2.784180 2.192437 5.129560 6.440892 0.000000 4.126033 3.166385 5.163191 1.110199 2.156545 2.773306 2.193083 5.123323 6.440310 1.764089 0.000000 2.121972 3.176361 2.678241 2.823089 2.181296 1.108140 4.260793 2.706169 4.095338 2.578186 3.111617 0.000000 2.121708 3.172856 2.685433 2.827761 2.181113 1.108139 4.256244 2.708695 4.098235 3.138478 2.571834 1.777622 0.000000 5.173824 2.806207 6.956861 2.189437 2.830850 4.268275 1.103097 6.495441 7.475880 2.559888 3.112218 4.487012 4.817490 0.000000 5.173453 2.818784 6.950159 2.189718 2.833424 4.262685 1.103160 6.492372 7.477472 3.112013 2.560295 4.816547 4.468177 1.774964 0.000000 5.956374 3.940510 7.381872 2.185953 3.518840 4.752452 1.104074 7.165926 8.345357 2.527651 2.529122 4.934441 4.933723 1.792592 1.792469 0.000000 2.649183 4.813118 3.183681 6.373028 4.930431 4.040684 7.425669 2.154775 1.103594 6.523336 6.760598 4.281217 4.636373 7.343582 7.558540 8.413416 0.000000 2.653174 4.820645 3.183926 6.382202 4.937985 4.044909 7.431947 2.154438 1.103596 6.769952 6.536186 4.637616 4.285318 7.559223 7.351486 8.421409 1.775081 0.000000 3.336752 5.939864 2.639691 7.115445 5.789645 4.566863 8.356361 2.147506 1.099036 7.249528 7.248012 4.776824 4.782345 8.473160 8.473910 9.267669 1.803537 1.803463 0.000000 4.6914359 0.6571068 0.5848310 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2597 LenP2D= 9157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.454453207330 -459.538368011375 -0.083914804045 -459.632883116832 -0.094515105457 -459.119152938174 0.513730178657 -459.682889411445 -0.563736473271 -459.725003565878 -0.042114154432 -459.728848425447 -0.003844859570 -459.729092336634 -0.000243911187 -459.729117009320 -0.000024672685 -459.729118684689 -0.000001675369 -459.729135516717 -0.000016832028 -459.729135564683 -0.000000047967 -459.729135562730 0.000000001953 -459.729135565777 -0.000000003046 -459.729135566412 -0.000000000636 -459.729135566417 -0.000000000005 -459.729135566414 0.000000000003 -459.729135566 17 4.582136614801e+02 -1.964145861730e+03 6.022116219075e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19644990. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07283893e-01 -5.09090453e-01 -5.90875573e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003584147 0.024165394 -0.000028383 -0.003959325 0.035943784 0.000136303 -0.000302997 -0.044598332 0.000243384 0.001611768 0.003202512 -0.000540534 0.000891367 -0.016428723 0.000002381 -0.019521280 -0.014007297 -0.000066089 -0.005708785 0.002890319 0.000190056 0.018807764 0.032126902 -0.000250331 0.005934829 -0.000769808 0.000058103 0.001852178 -0.009061573 0.004500684 0.002047907 -0.009223218 -0.004048918 0.000851918 -0.010663589 0.003125449 0.000827009 -0.010684413 -0.002980168 -0.000680498 0.004157519 0.003282507 -0.000584847 0.004075968 -0.003448299 -0.005320177 -0.004148889 -0.000045701 -0.001889182 0.007770717 0.002423873 -0.001907219 0.007752813 -0.002546362 0.003465422 -0.002500087 -0.000007956 0.044598332 0.011032708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.737091127718 -459.737103549583 -0.000012421865 -459.737101119035 0.000002430548 -459.737103843307 -0.000002724272 -459.737103919303 -0.000000075996 -459.737103926585 -0.000000007282 -459.737103926699 -0.000000000114 -459.737103926712 -0.000000000012 -459.737103926712 0.000000000000 -459.737103927 9 4.576176698549e+02 -1.949866032352e+03 5.955244388387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643760. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 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 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 -18.813380 -18.769313 -18.768427 -10.037811 -10.003615 -9.973274 -9.921282 -9.911645 -9.892979 -1.017831 -0.967095 -0.937546 -0.731070 -0.705804 -0.665016 -0.590803 -0.524106 -0.488575 -0.456133 -0.449283 -0.429763 -0.420986 -0.399171 -0.396715 -0.377140 -0.366192 -0.341118 -0.338332 -0.327320 -0.324942 -0.313830 -0.310296 -0.266004 -0.234985 -0.212333 -0.074661 -0.052374 0.036395 0.066672 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-0.17412 -0.52607 -0.39814 -0.16477 -0.27116 0.01228 -0.05908 -0.45651 0.40227 -0.28307 0.00865 -1.00070 1.09669 -0.30141 0.20260 -0.52318 0.01634 0.50845 -0.00308 -0.65083 -0.05995 2.09370 0.08589 -0.18806 -0.33802 -0.43038 -0.03351 -0.10334 -0.20181 0.06181 -0.06497 0.00089 0.00626 0.03099 -0.12287 0.00777 -0.00722 -0.02822 -0.02251 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 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85925 0.95560 0.89148 0.97552 1.17323 1.26360 0.14744 0.37081 0.46526 1.13257 0.85911 0.98226 0.86399 1.35574 1.06908 0.93358 0.43444 0.20110 0.34434 1.13254 0.85916 0.97735 0.85808 1.30357 1.06269 1.00796 0.44214 0.21907 0.38430 1.17426 0.81422 0.72626 0.63105 0.86533 0.89587 0.91822 0.07130 0.16637 0.20207 1.17468 0.81388 0.79247 0.36451 0.92534 0.86600 0.64828 0.04661 0.01779 0.16428 1.17435 0.81414 0.74469 0.63893 0.78701 0.85045 0.97532 0.04233 0.09928 0.20331 1.17423 0.81440 0.72483 0.68488 0.86147 0.91319 0.93548 0.14642 0.17369 0.23937 1.17471 0.81404 0.81534 0.22240 0.82001 0.88805 0.71082 0.05581 0.04547 0.16678 1.17416 0.81433 0.72706 0.71533 0.90536 0.90163 0.94087 0.17773 0.17396 0.21501 0.50655 0.26205 0.50671 0.26270 0.50518 0.24521 0.50521 0.24508 0.50867 0.25769 0.50873 0.25846 0.51032 0.27620 0.50224 0.24380 0.50227 0.24398 0.50531 0.25054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.234627 -0.176206 -0.246847 -0.464950 0.186166 -0.329801 -0.667967 0.286579 -0.745441 0.231407 0.230584 0.249601 0.249712 0.233638 0.232817 0.213480 0.253963 0.253746 0.244145 0.00000 -3.28957858e-01 -5.06747754e-01 4.42225195e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8361 -1.2880 0.0112 1.5357 -49.3665 -60.3392 -51.3224 13.0763 -0.0744 0.0716 4.3095 -6.6632 2.3537 13.0763 -0.0744 0.0716 14.6625 0.4420 0.7635 0.0103 19.4657 0.2321 4.2183 0.1531 0.3193 -0.0070 -1993.3150 -318.0417 -72.7300 59.2447 -1.6216 0.4693 0.8808 -1.1490 0.4263 -425.8232 -353.9307 -55.8171 0.2886 -0.5976 -8.4952 0 -459.7371039 7.647E-9 1.186E-4 3.2040168,-4.9539077,1.749891,9.721916,-0.0553074,0.0532057 C01 [X(C6H10O3)] -0.3289579 -0.5067478 0.0044223 @ 0.000041923 -0.000013040 -0.000182854 -0.000013681 0.000100286 0.000013651 -0.000012027 -0.000035413 -0.000270135 0.000014149 -0.000078373 0.000035069 -0.000025827 0.000045421 -0.000071538 0.000088210 -0.000034013 0.000015343 -0.000009913 0.000037455 -0.000001228 -0.000067676 -0.000013039 0.000748279 0.000006247 0.000124581 -0.000238574 -0.000007461 -0.000007854 0.000010251 0.000003652 -0.000009734 -0.000011882 -0.000001389 -0.000032542 0.000009059 -0.000025746 -0.000022558 -0.000025156 0.000001492 0.000012620 0.000014603 -0.000001489 0.000012364 -0.000016859 -0.000034105 -0.000028440 0.000001214 -0.000044478 -0.000052767 0.000001208 0.000037629 0.000031333 -0.000009874 0.000050489 -0.000036290 -0.000020577 120.0624 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000015302 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3317.inp" -scrdir="/scratch/" chk=000015302-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 000015302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000746 0.000118 0.031878 0.009171 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.026282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.9868125604 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.731907 0.000000 2.331509 4.912639 0.000000 3.845024 2.451890 5.203509 0.000000 2.455560 1.252411 4.238755 1.533312 0.000000 1.469653 2.453091 2.724539 2.571713 1.534098 0.000000 5.021807 2.848803 6.650417 1.538228 2.566762 3.945878 0.000000 1.404979 4.136665 1.251362 4.995609 3.750436 2.430439 6.299695 0.000000 2.390644 4.884748 2.476888 6.231581 4.834820 3.750818 7.393859 1.510366 0.000000 4.128905 3.157012 5.174337 1.110327 2.155220 2.784179 2.192437 5.129559 6.440892 0.000000 4.126033 3.166385 5.163191 1.110200 2.156545 2.773306 2.193082 5.123323 6.440310 1.764089 0.000000 2.121973 3.176361 2.678241 2.823089 2.181295 1.108141 4.260793 2.706169 4.095339 2.578186 3.111617 0.000000 2.121708 3.172856 2.685432 2.827761 2.181112 1.108138 4.256244 2.708695 4.098235 3.138477 2.571835 1.777622 0.000000 5.173825 2.806207 6.956861 2.189437 2.830851 4.268275 1.103098 6.495442 7.475880 2.559889 3.112219 4.487013 4.817491 0.000000 5.173453 2.818784 6.950158 2.189718 2.833425 4.262685 1.103160 6.492372 7.477472 3.112013 2.560295 4.816548 4.468178 1.774965 0.000000 5.956374 3.940510 7.381872 2.185953 3.518840 4.752451 1.104074 7.165927 8.345357 2.527651 2.529122 4.934441 4.933723 1.792593 1.792470 0.000000 2.649183 4.813118 3.183682 6.373028 4.930430 4.040685 7.425669 2.154776 1.103594 6.523336 6.760599 4.281217 4.636373 7.343583 7.558540 8.413416 0.000000 2.653173 4.820645 3.183927 6.382203 4.937985 4.044910 7.431947 2.154439 1.103596 6.769951 6.536187 4.637617 4.285319 7.559223 7.351487 8.421409 1.775081 0.000000 3.336751 5.939863 2.639691 7.115445 5.789644 4.566863 8.356361 2.147506 1.099036 7.249527 7.248012 4.776824 4.782344 8.473160 8.473910 9.267669 1.803537 1.803463 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,9,4,6,8,5,3,2,1/CRV:5.3,6.3,7.1,8.1/rA:19OO1O1CC3CCC3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s1s3;s8;s4;s4;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 4.6914353 0.6571068 0.5848310 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= 2775 NPrTT= 14080 LenC2= 2597 LenP2D= 9157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.466238383612 -459.543139615448 -0.076901231836 -459.628557208902 -0.085417593453 -459.113612925596 0.514944283306 -459.694751003184 -0.581138077588 -459.729185087015 -0.034434083831 -459.736770069809 -0.007584982794 -459.737070089824 -0.000300020015 -459.737082919402 -0.000012829578 -459.737083691287 -0.000000771885 -459.737106737514 -0.000023046226 -459.737106760869 -0.000000023355 -459.737106755895 0.000000004974 -459.737106781521 -0.000000025626 -459.737106782550 -0.000000001029 -459.737106782620 -0.000000000070 -459.737106782626 -0.000000000006 -459.737106782629 -0.000000000003 -459.737106783 18 4.576176562697e+02 -1.949865990640e+03 5.955244150277e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19643944. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19636983. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.13D+02 4.71D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 4.73D+01 1.92D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 9.61D-02 3.93D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 5.30D-05 1.45D-03. 30 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 4.71D-09 8.90D-06. 4 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 4.12D-13 7.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.970 -0.591 75.736 -0.001 0.023 51.278 118.035 10.218 159.478 -0.022 0.093 80.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348S 2017-04-22T05:39:29.000+02:00 -18.81338 -18.76931 -18.76843 -10.03781 -10.00361 -9.97327 -9.92128 -9.91164 -9.89298 -1.01783 -0.96710 -0.93755 -0.73107 -0.70580 -0.66502 -0.59080 -0.52411 -0.48858 -0.45613 -0.44928 -0.42976 -0.42099 -0.39917 -0.39672 -0.37714 -0.36619 -0.34112 -0.33833 -0.32732 -0.32494 -0.31383 -0.31030 -0.26600 -0.23499 -0.21233 -0.07466 -0.05237 0.03640 0.06667 0.08634 0.10649 0.12477 0.12836 0.14399 0.15370 0.16058 0.16158 0.16956 0.17616 0.17711 0.18920 0.19102 0.20749 0.22889 0.23687 0.25367 0.26271 0.26466 0.27146 0.27541 0.30230 0.30606 0.33224 0.36152 0.36919 0.37663 0.41740 0.45027 0.45686 0.48303 0.49333 0.51393 0.56194 0.61394 0.64797 0.66701 0.67843 0.74432 0.74817 0.80917 0.83178 0.85383 0.86729 0.86766 0.89999 0.95011 0.95111 1.00949 1.03467 1.04939 1.07794 1.07931 1.09354 1.09873 1.12114 1.24279 1.30045 1.34235 1.61728 1.62565 1.69727 22.35899 22.40584 22.55380 22.56918 22.60545 22.64271 41.49206 41.50861 41.51598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.234629 -0.176208 -0.246849 -0.464937 0.186159 -0.329783 -0.667965 0.286579 -0.745435 0.231405 0.230581 0.249596 0.249708 0.233636 0.232815 0.213478 0.253960 0.253743 0.244144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.234629 -0.176208 -0.246849 -0.002951 0.186159 0.169522 0.011964 0.286579 0.006413 0.00000 3.40059310e-01 -4.99401402e-01 -2.08337775e-03 9.29701807e+01 -5.91012796e-01 7.57355686e+01 -6.43388438e-04 2.33203057e-02 5.12784455e+01 -48.3317 -25.0653 -14.1531 -3.8410 -2.7094 -0.0009 -0.0005 0.0003 8.8361 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 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 -47.8630 -24.8224 -10.9038 43.3920 99.2327 169.8223 172.8532 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