Gaussian 09 GINC-KIMIK2029 CBGUSER 000093769 EM64L-G09RevD.01 30-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 116.0737 0 1 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19556.inp" -scrdir="/scratch/" chk=000093769.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 000093769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 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 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 R19 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 3 9 9 4 6 10 5 11 12 7 13 14 8 15 16 17 18 9 19 1.4345 1.3654 1.2188 1.5203 1.4788 1.0957 1.5273 1.0971 1.0981 1.5202 1.096 1.0963 1.3287 1.0804 1.0948 1.0947 1.0946 1.4636 1.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 3 1 1 1 4 4 6 3 3 3 5 5 11 4 4 4 7 7 13 3 3 8 5 5 5 16 16 17 6 6 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 4 6 10 6 10 10 5 11 12 11 12 12 7 13 14 13 14 14 8 15 15 16 17 18 17 18 18 9 19 19 2 8 8 109.4512 109.3335 103.4913 108.5404 113.1975 111.2466 110.6585 111.4963 109.8087 110.1288 109.5763 108.4646 107.2622 111.4899 110.3492 109.8595 108.7989 109.0406 107.1924 111.4505 124.3294 124.2184 111.0078 111.0113 110.2656 108.3168 108.0751 108.0569 106.5349 128.0311 125.434 125.8251 109.0705 125.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 3 3 15 15 6 6 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 3 3 3 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 4 6 10 2 8 5 11 12 5 11 12 5 11 12 8 15 8 15 8 15 7 13 14 7 13 14 7 13 14 16 17 18 16 17 18 16 17 18 9 19 9 19 1 2 1 2 -120.5698 0.325 117.9146 179.6906 -0.4228 -63.6415 174.7162 56.8153 -178.4347 59.9229 -57.9779 56.224 -65.4183 176.6808 -0.1051 179.4434 118.1387 -62.3128 -116.2043 63.3442 -178.8503 60.1257 -57.8537 -57.0733 -178.0973 63.9233 59.721 -61.3031 -179.2824 -60.3731 60.1659 179.8861 61.5514 -177.9096 -58.1893 178.1534 -61.3076 58.4127 -0.1381 179.8297 -179.6872 0.2806 0.3489 -179.7635 -179.62 0.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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= 2669 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00490 0.00498 0.01287 0.01631 0.01883 0.02316 0.03610 0.03650 0.04685 0.04900 0.04945 0.05193 0.05564 0.05601 0.06236 0.08196 0.08359 0.08757 0.12162 0.12253 0.14535 0.15951 0.15996 0.16002 0.16025 0.16143 0.19551 0.21325 0.22029 0.22102 0.25817 0.28160 0.29838 0.30238 0.31130 0.32304 0.33924 0.33957 0.34106 0.34140 0.34190 0.34271 0.34297 0.34366 0.35980 0.36455 0.37551 0.42424 0.61217 0.91371 RFO step: Lambda=-9.98473197D-07. 1 2 3 0.00139649 0.00000154 0.00000000 0.00000361 0.00000334 0.00000334 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.82411 2.71097 2.34834 2.91485 2.86404 2.09602 2.91927 2.09731 2.09196 2.91542 2.08926 2.09616 2.56741 2.06463 2.09015 2.09124 2.08790 2.81803 2.05914 1.90032 1.91563 1.81676 1.85340 2.00618 1.91822 1.94496 1.96821 1.88662 1.89570 1.91747 1.92312 1.86971 1.95696 1.89867 1.90745 1.92289 1.91468 1.86059 1.92332 2.13489 2.22491 1.93741 1.94283 1.93994 1.88034 1.87934 1.88124 1.91346 2.24615 2.12356 2.13371 1.87084 2.27863 -2.14478 0.01104 2.06580 3.13441 -0.00724 -1.10458 3.05530 1.03226 3.13833 1.01503 -1.00800 0.92760 -1.19571 3.06444 -0.01126 3.14112 2.08448 -1.04633 -2.00172 1.15066 3.11818 0.98698 -1.03811 -1.05926 3.09273 1.06764 0.99679 -1.13441 3.12369 -1.05268 1.04183 3.13918 1.06465 -3.12402 -1.02667 3.10774 -1.08093 1.01642 0.00721 -3.12900 3.13732 0.00110 -0.00001 3.14153 3.13665 -0.00500 -0.00025 0.00036 -0.00035 -0.00002 -0.00012 0.00003 0.00009 -0.00005 0.00004 0.00011 0.00001 0.00001 0.00030 0.00004 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00008 -0.00006 0.00007 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00005 -0.00002 -0.00006 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00013 -0.00013 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00011 0.00013 0.00004 -0.00013 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00030 0.00009 -0.00038 -0.00024 -0.00060 -0.00016 0.00000 -0.00018 -0.00009 -0.00004 -0.00012 -0.00014 -0.00013 -0.00004 -0.00013 -0.00013 -0.00012 -0.00034 -0.00020 -0.00010 -0.00004 0.00009 0.00032 -0.00016 0.00016 -0.00033 0.00000 0.00051 0.00003 -0.00014 -0.00033 -0.00005 0.00014 0.00014 0.00009 -0.00028 -0.00016 0.00008 0.00009 0.00030 -0.00039 0.00002 0.00006 0.00004 0.00002 -0.00005 -0.00009 -0.00004 -0.00029 0.00033 0.00032 -0.00003 -0.00024 -0.00013 -0.00028 -0.00048 -0.00018 0.00039 -0.00022 -0.00040 -0.00063 -0.00022 -0.00040 -0.00062 0.00023 0.00005 -0.00017 0.00006 0.00004 -0.00001 -0.00003 -0.00021 -0.00023 -0.00059 -0.00042 -0.00064 -0.00004 0.00013 -0.00009 -0.00039 -0.00022 -0.00044 -0.00041 -0.00033 -0.00039 -0.00034 -0.00026 -0.00032 -0.00051 -0.00043 -0.00048 0.00018 -0.00014 0.00021 -0.00011 -0.00035 0.00028 -0.00007 0.00056 -0.00051 0.00094 -0.00018 0.00004 -0.00004 0.00023 0.00026 -0.00002 0.00020 0.00032 0.00012 0.00013 0.00056 0.00011 0.00015 0.00018 0.00016 0.00022 0.00015 0.00015 -0.00021 0.00023 0.00013 0.00021 -0.00017 -0.00017 0.00016 0.00038 -0.00020 -0.00029 -0.00015 0.00010 -0.00005 -0.00008 0.00009 -0.00011 -0.00004 0.00020 -0.00009 0.00064 -0.00056 0.00007 0.00024 -0.00023 0.00000 0.00000 -0.00009 0.00007 -0.00055 0.00049 -0.00022 -0.00036 0.00058 -0.00035 -0.00007 -0.00011 0.00002 0.00010 -0.00086 -0.00087 -0.00109 -0.00114 -0.00114 -0.00136 -0.00093 -0.00093 -0.00115 0.00002 -0.00017 0.00003 -0.00016 -0.00017 -0.00036 -0.00081 -0.00057 -0.00082 -0.00042 -0.00018 -0.00043 -0.00056 -0.00033 -0.00057 -0.00133 -0.00112 -0.00123 -0.00155 -0.00134 -0.00145 -0.00140 -0.00119 -0.00130 0.00003 -0.00026 0.00025 -0.00004 -0.00008 0.00001 0.00019 0.00028 -0.00081 0.00103 -0.00056 -0.00021 -0.00065 0.00007 0.00026 -0.00021 0.00011 0.00028 0.00001 -0.00001 0.00043 0.00008 0.00002 0.00006 0.00004 -0.00011 -0.00005 0.00006 -0.00025 0.00032 0.00044 0.00006 -0.00001 -0.00051 0.00016 0.00089 -0.00017 -0.00043 -0.00048 0.00005 0.00009 0.00005 0.00018 -0.00040 -0.00019 0.00028 0.00000 0.00094 -0.00095 0.00009 0.00030 -0.00019 0.00002 -0.00005 -0.00019 0.00003 -0.00084 0.00082 0.00009 -0.00040 0.00031 -0.00048 -0.00036 -0.00059 -0.00016 0.00049 -0.00109 -0.00127 -0.00171 -0.00135 -0.00154 -0.00198 -0.00070 -0.00088 -0.00133 0.00008 -0.00013 0.00002 -0.00019 -0.00037 -0.00059 -0.00140 -0.00100 -0.00146 -0.00046 -0.00005 -0.00052 -0.00095 -0.00054 -0.00101 -0.00175 -0.00146 -0.00162 -0.00189 -0.00161 -0.00177 -0.00190 -0.00162 -0.00178 0.00021 -0.00040 0.00046 -0.00015 -0.00044 0.00029 0.00011 0.00084 2.82330 2.71200 2.34778 2.91464 2.86339 2.09609 2.91953 2.09711 2.09207 2.91569 2.08927 2.09615 2.56785 2.06471 2.09017 2.09129 2.08794 2.81791 2.05909 1.90037 1.91538 1.81708 1.85384 2.00624 1.91821 1.94445 1.96837 1.88751 1.89554 1.91704 1.92264 1.86976 1.95705 1.89873 1.90763 1.92250 1.91448 1.86086 1.92333 2.13583 2.22397 1.93750 1.94314 1.93975 1.88037 1.87929 1.88105 1.91349 2.24530 2.12438 2.13380 1.87044 2.27895 -2.14526 0.01068 2.06521 3.13424 -0.00676 -1.10567 3.05403 1.03055 3.13698 1.01349 -1.00998 0.92690 -1.19659 3.06312 -0.01117 3.14099 2.08451 -1.04652 -2.00209 1.15007 3.11678 0.98598 -1.03957 -1.05972 3.09268 1.06712 0.99584 -1.13495 3.12268 -1.05443 1.04037 3.13756 1.06275 -3.12563 -1.02844 3.10584 -1.08255 1.01464 0.00742 -3.12940 3.13777 0.00095 -0.00044 -3.14137 3.13677 -0.00416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000077 0.006121 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055456e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 3 9 9 4 6 10 5 11 12 7 13 14 8 15 16 17 18 9 19 1.4945 1.4346 1.2427 1.5425 1.5156 1.1092 1.5448 1.1098 1.107 1.5428 1.1056 1.1092 1.3586 1.0926 1.1061 1.1066 1.1049 1.4912 1.0896 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A33 A34 3 1 1 1 4 4 6 3 3 3 5 5 11 4 4 4 7 7 13 3 3 8 5 5 5 16 16 17 6 6 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 4 6 10 6 10 10 5 11 12 11 12 12 7 13 14 13 14 14 8 15 15 16 17 18 17 18 18 9 19 19 2 8 8 108.8802 109.7574 104.0926 106.1919 114.9456 109.9059 111.4378 112.7702 108.0953 108.6158 109.8632 110.1868 107.1266 112.1253 108.7859 109.2888 110.1737 109.7029 106.6038 110.1983 122.3202 127.4782 111.0054 111.3162 111.1503 107.7358 107.6783 107.7869 109.6334 128.6948 121.6711 122.2528 107.1911 130.5561 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 9 3 3 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 3 3 15 15 6 6 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 3 3 3 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 4 6 10 2 8 5 11 12 5 11 12 5 11 12 8 15 8 15 8 15 7 13 14 7 13 14 7 13 14 16 17 18 16 17 18 16 17 18 9 19 9 19 1 2 1 -122.8868 0.6323 118.3616 179.5882 -0.4149 -63.2879 175.0556 59.1443 179.8133 58.1568 -57.7544 53.1475 -68.509 175.5797 -0.645 179.973 119.432 -59.9501 -114.6899 65.928 178.6583 56.5497 -59.4794 -60.691 177.2003 61.1713 57.1119 -64.9967 178.9742 -60.3144 59.6926 179.8619 60.9998 -178.9933 -58.8239 178.0603 -61.9327 58.2366 0.4131 -179.2787 179.7551 0.0633 -0.0004 -180.0038 179.717 -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 = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.301651 0.000000 1.434549 3.466254 0.000000 2.411079 4.446556 1.520295 0.000000 2.944699 5.108536 2.519086 1.527333 0.000000 2.287890 3.409027 1.478751 2.503816 3.849317 0.000000 4.337966 6.351693 3.870372 2.518948 1.520245 5.022339 0.000000 2.304784 2.383037 2.321492 3.418142 4.645182 1.328732 5.853040 0.000000 1.365371 1.218758 2.286192 3.364279 4.194232 2.239289 5.487508 1.463552 0.000000 2.063510 4.116174 1.095694 2.172358 2.753989 2.128496 4.168619 3.037850 2.999314 0.000000 3.359056 5.342435 2.155334 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0.00367 -0.08790 -0.04312 -0.01293 0.00863 0.00520 0.00824 -0.00047 -0.00836 -0.01894 0.31209 -0.04298 -0.29634 -0.35966 -0.14339 -0.35609 -0.11516 0.46782 -0.47232 -0.43270 0.45566 -0.12614 -0.20069 -0.38648 0.30366 0.09504 0.05293 -0.03416 -0.07722 0.14108 -0.83843 -0.57167 0.89631 0.99192 -1.08794 1.03442 -0.99586 1.29010 0.01224 -2.35666 -0.58799 0.94542 -0.10393 -0.64123 -1.70719 -0.39180 0.08085 0.60627 0.65207 -1.75441 -1.72281 -0.41931 -0.38289 -0.16153 0.68627 -0.63405 -0.06487 0.29308 -0.80357 -0.47583 -0.61931 0.25114 -0.00748 -0.73338 0.23409 0.75313 -0.98596 1.89439 2.05120 -0.25597 -1.53078 -3.20217 -1.06718 0.03889 0.45130 -0.07403 -0.02118 0.04373 0.05122 0.01191 -0.01446 -0.03596 0.05419 -0.04821 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 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 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 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 1.13232 0.85931 0.95169 0.87506 1.07262 1.13723 1.24532 0.21570 0.29821 0.40711 1.13248 0.85919 0.97677 0.83343 1.14523 1.19981 1.05175 0.33001 0.30884 0.36797 1.17434 0.81400 0.75151 0.54662 0.90609 0.73313 0.96503 0.00865 -0.00947 0.21963 1.17427 0.81419 0.73037 0.59695 0.86244 0.91651 0.90279 0.05053 0.17596 0.15176 1.17424 0.81428 0.72549 0.59374 0.87097 0.91245 0.89940 0.05290 0.17439 0.14092 1.17441 0.81399 0.76447 0.47348 0.90156 0.95652 0.75845 0.01957 0.16849 0.15168 1.17421 0.81434 0.72597 0.67352 0.88950 0.92480 0.91118 0.15696 0.22295 0.20383 1.17434 0.81412 0.76087 0.50048 0.93984 0.90251 0.80537 0.16023 0.06203 0.23174 1.17451 0.81402 0.80590 0.20961 0.80657 0.92746 0.77280 0.07849 0.11471 0.14448 0.51467 0.23313 0.51574 0.27828 0.51371 0.26037 0.51584 0.23902 0.51929 0.28471 0.51671 0.21969 0.51507 0.26815 0.51578 0.27718 0.51508 0.25889 0.51325 0.20133 -2.9353 -4.6043 0.1514 5.4625 -58.2682 -55.4281 -53.0172 -8.1513 -0.6377 -0.2099 -2.6971 0.1431 2.5540 -8.1513 -0.6377 -0.2099 13.6410 -12.2339 4.3214 -0.4735 -19.8905 2.3353 9.5082 1.2461 0.4149 4.1810 -1560.1524 -324.8751 -122.3127 -49.8800 -19.6223 -5.6830 2.7142 -6.0172 -6.3048 -322.9808 -272.4158 -80.3202 14.9751 -3.9608 5.5779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.346282 0.000000 1.494455 3.569235 0.000000 2.484166 4.582199 1.542472 0.000000 3.033974 5.253334 2.571019 1.544810 0.000000 2.373476 3.541076 1.515584 2.578398 3.944393 0.000000 4.431064 6.496542 3.942522 2.561607 1.542771 5.139678 0.000000 2.355077 2.485530 2.358967 3.504107 4.751206 1.358617 5.976178 0.000000 1.434581 1.242689 2.383049 3.498655 4.353382 2.330475 5.650425 1.491236 0.000000 2.094779 4.196171 1.109164 2.185058 2.770394 2.180836 4.225009 3.082832 3.081306 0.000000 3.430902 5.476307 2.162042 1.109850 2.187075 2.802553 2.817163 3.977956 4.314437 2.554194 0.000000 2.707442 4.390676 2.166767 1.107018 2.189109 2.806629 2.792653 3.449366 3.427203 3.088484 1.783501 0.000000 2.649740 4.686776 2.777848 2.169974 1.105591 4.205282 2.186078 4.726438 3.992467 3.041582 3.091389 2.543076 0.000000 3.423354 5.747701 2.810283 2.179204 1.109238 4.229231 2.182764 5.152630 4.807870 2.552268 2.523531 3.099989 1.775841 0.000000 3.420433 4.577529 2.293748 3.013171 4.454160 1.092555 5.494836 2.201333 3.396007 2.723292 2.815513 3.285282 4.929353 4.650523 0.000000 4.577597 6.378426 4.258291 2.829543 2.197009 5.300324 1.106061 5.981080 5.629668 4.782704 3.193283 2.607388 2.547347 3.108547 5.698044 0.000000 5.065253 7.195207 4.274363 2.829634 2.201370 5.310564 1.106634 6.317215 6.233274 4.482722 2.632661 3.146897 3.113033 2.553064 5.446193 1.787104 0.000000 5.088092 7.140154 4.761628 3.525018 2.197940 6.073701 1.104868 6.867399 6.387453 4.899184 3.827294 3.812138 2.535072 2.525965 6.480869 1.785024 1.786722 0.000000 3.386306 2.871387 3.425666 4.499194 5.806215 2.210023 6.971079 1.089649 2.262173 4.102481 4.875496 4.330854 5.783500 6.227058 2.704661 6.902926 7.271617 7.893453 0.000000 3.5703943 0.8583927 0.7412863 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 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= 2655 LenP2D= 9642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.87D-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 -422.393508731965 -422.465720376807 -0.072211644842 -422.504715586445 -0.038995209638 -422.206257438137 0.298458148308 -422.604507883970 -0.398250445833 -422.625115160018 -0.020607276048 -422.626379700067 -0.001264540049 -422.626437839834 -0.000058139767 -422.626443137304 -0.000005297470 -422.626313819513 0.000129317791 -422.626313879014 -0.000000059501 -422.626313939241 -0.000000060227 -422.626313987619 -0.000000048378 -422.626314006016 -0.000000018397 -422.626314006635 -0.000000000619 -422.626314006640 -0.000000000005 -422.626314006654 -0.000000000014 -422.626314007 17 4.213670471150e+02 -1.873554888277e+03 5.860995014458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653843. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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. -1.15484449e+00 -1.81147303e+00 5.95727399e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019244001 0.033609045 0.016515668 0.022429275 0.043581865 -0.003194922 -0.013724933 -0.016673579 -0.001905454 -0.007374953 0.004708037 0.001585981 -0.002672442 0.001596469 0.000124611 -0.006224302 -0.039207381 0.000504836 -0.004543517 0.001429677 -0.000009404 0.007934948 -0.001005286 -0.003540550 0.028212973 -0.015351709 -0.012872760 -0.004267739 0.000276700 0.007958507 -0.001801348 -0.007028688 0.000518983 0.004377739 -0.000453918 -0.005271467 0.005356085 0.004068750 0.001463945 -0.000161205 -0.001435112 0.008189900 -0.006409706 -0.008342359 0.000996975 0.000063246 0.001701863 -0.007080158 -0.004345844 -0.006407760 -0.001114256 -0.005845667 0.004068886 0.001021347 0.008241392 0.000864499 -0.003891783 0.043581865 0.012050046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.639163389513 -422.639237243908 -0.000073854395 -422.639198561271 0.000038682637 -422.639248879967 -0.000050318696 -422.639251043118 -0.000002163150 -422.639251149423 -0.000000106305 -422.639251157246 -0.000000007823 -422.639251158048 -0.000000000802 -422.639251158117 -0.000000000069 -422.639251158118 0.000000000000 -422.639251158 10 4.205792611560e+02 -1.851930129141e+03 5.758546330868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19652206. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802890 -18.759055 -10.028040 -9.982288 -9.948104 -9.938139 -9.916712 -9.900746 -9.889132 -1.001714 -0.939843 -0.758606 -0.732629 -0.675110 -0.604981 -0.549623 -0.541041 -0.514411 -0.473388 -0.435030 -0.414647 -0.406756 -0.387302 -0.375417 -0.365835 -0.355966 -0.340166 -0.319523 -0.313969 -0.299711 -0.291091 -0.271676 -0.248362 -0.227733 -0.093866 0.012309 0.043603 0.078401 0.088443 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0.12552 0.04840 -1.27274 0.82943 0.45831 0.10793 0.47096 -1.67115 -0.87232 1.25903 -2.02345 0.54821 0.16914 -0.29046 0.64198 -1.38423 -0.89506 0.58010 0.34760 -0.19377 -2.30026 -0.86241 -0.67967 -0.26542 -0.23982 0.46522 -0.52801 -0.04380 0.15502 -0.97179 -0.47529 -0.60644 0.22533 -0.06872 -0.90082 0.63836 0.94716 -0.89390 1.76496 1.80610 -0.90297 -1.09306 -3.28043 -0.82582 -0.01365 0.41152 -0.06637 0.01000 0.04062 0.03794 0.00272 -0.00058 -0.05470 0.03978 -0.05636 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 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 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 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 1.13249 0.85919 0.95931 0.90292 1.04625 1.10518 1.23731 0.24828 0.31978 0.42627 1.13255 0.85912 0.98156 0.84518 1.15660 1.16249 1.05129 0.34682 0.29859 0.37420 1.17446 0.81401 0.74884 0.58414 0.88335 0.71527 0.95105 0.01371 0.00676 0.20646 1.17432 0.81422 0.72928 0.61177 0.84952 0.90789 0.89917 0.04322 0.16846 0.16051 1.17429 0.81430 0.72430 0.61133 0.86192 0.90580 0.89029 0.05762 0.16905 0.13619 1.17448 0.81406 0.76483 0.50095 0.88736 0.94361 0.74448 0.02652 0.15338 0.16347 1.17425 0.81437 0.72443 0.68783 0.88082 0.91815 0.90335 0.16133 0.22289 0.20590 1.17441 0.81418 0.76069 0.51544 0.93156 0.88124 0.79906 0.15269 0.05528 0.23741 1.17466 0.81403 0.80633 0.25565 0.78198 0.91018 0.74811 0.08105 0.10602 0.15253 0.50863 0.25332 0.51080 0.29278 0.51005 0.26713 0.51143 0.24728 0.51371 0.29660 0.51026 0.23068 0.51046 0.27330 0.51090 0.28341 0.51069 0.26555 0.50800 0.21911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.236977 -0.208404 -0.098068 -0.358375 -0.345092 -0.173137 -0.693328 -0.321967 0.169456 0.238046 0.196418 0.222815 0.241288 0.189691 0.259052 0.216240 0.205692 0.223761 0.272889 0.00000 -1.11184730e+00 -1.88675425e+00 1.85662162e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8260 -4.7957 0.0472 5.5666 -57.6743 -55.6156 -53.4280 -8.2855 -0.8452 -0.2095 -2.1017 -0.0430 2.1446 -8.2855 -0.8452 -0.2095 9.9990 -14.7455 4.8529 -2.1490 -20.5072 1.5244 8.2468 1.2185 0.7449 4.1599 -1622.8905 -342.5453 -123.9960 -56.8108 -17.4856 -8.4792 3.2230 -5.0707 -5.7442 -341.8751 -285.1882 -84.3863 15.6009 -3.1918 5.1903 0 -422.6392512 6.719E-9 1.746E-4 -1.5625265,-0.0319577,1.5944842,-6.1600819,-0.6283993,-0.1557506 C01 [X(C7H10O2)] -1.1118473 -1.8867543 0.0185662 @ -0.000495136 -0.000257719 0.000095220 -0.000245229 -0.000256855 0.000028609 0.000293859 0.000305902 -0.000146796 0.000135059 -0.000186749 0.000096770 0.000039943 0.000021115 0.000094620 -0.000506043 -0.000098461 0.000212534 -0.000026546 0.000004266 -0.000041725 0.000256591 0.000220756 -0.000139944 0.000635546 0.000313754 -0.000110679 -0.000006103 -0.000059213 0.000020872 -0.000047501 0.000077605 -0.000021156 0.000000082 0.000046642 -0.000032165 -0.000006794 0.000017097 -0.000034327 -0.000030221 0.000000066 0.000005539 0.000112067 -0.000056718 -0.000040929 -0.000009097 0.000022328 -0.000009069 -0.000035447 -0.000011495 -0.000012146 -0.000020020 0.000003481 0.000024906 -0.000045010 -0.000105803 0.000009865 116.0737 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000093769 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19056.inp" -scrdir="/scratch/" chk=000093769-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 000093769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 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 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| 0.000635 0.000176 0.010432 0.002938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.961241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.8569569791 110 256 110 34 34 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 0 116.0737 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.346282 0.000000 1.494456 3.569236 0.000000 2.484166 4.582200 1.542472 0.000000 3.033974 5.253334 2.571019 1.544810 0.000000 2.373477 3.541076 1.515584 2.578398 3.944393 0.000000 4.431064 6.496542 3.942523 2.561608 1.542772 5.139679 0.000000 2.355077 2.485529 2.358968 3.504107 4.751206 1.358617 5.976179 0.000000 1.434582 1.242689 2.383049 3.498656 4.353382 2.330475 5.650426 1.491235 0.000000 2.094779 4.196170 1.109164 2.185057 2.770394 2.180836 4.225009 3.082832 3.081305 0.000000 3.430902 5.476307 2.162042 1.109850 2.187075 2.802554 2.817163 3.977956 4.314438 2.554194 0.000000 2.707443 4.390677 2.166767 1.107018 2.189109 2.806629 2.792653 3.449366 3.427204 3.088484 1.783501 0.000000 2.649740 4.686776 2.777848 2.169975 1.105591 4.205282 2.186079 4.726438 3.992467 3.041582 3.091390 2.543076 0.000000 3.423355 5.747702 2.810283 2.179204 1.109238 4.229231 2.182764 5.152630 4.807870 2.552268 2.523531 3.099989 1.775841 0.000000 3.420434 4.577529 2.293747 3.013171 4.454160 1.092555 5.494836 2.201334 3.396007 2.723292 2.815512 3.285282 4.929353 4.650523 0.000000 4.577597 6.378426 4.258291 2.829543 2.197009 5.300324 1.106061 5.981081 5.629668 4.782704 3.193284 2.607388 2.547347 3.108547 5.698043 0.000000 5.065253 7.195207 4.274363 2.829634 2.201370 5.310564 1.106634 6.317216 6.233274 4.482722 2.632661 3.146897 3.113034 2.553063 5.446192 1.787104 0.000000 5.088092 7.140154 4.761628 3.525018 2.197940 6.073702 1.104868 6.867399 6.387453 4.899184 3.827295 3.812138 2.535072 2.525964 6.480869 1.785025 1.786723 0.000000 3.386307 2.871388 3.425666 4.499194 5.806215 2.210023 6.971079 1.089649 2.262173 4.102481 4.875496 4.330855 5.783500 6.227058 2.704661 6.902926 7.271617 7.893453 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,5,4,6,8,3,9,2,1/CRV:4.3,5.3,7.3,8.1/rA:19OO1CCCC3CC3C3HHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6;s1s2s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 3.5703940 0.8583926 0.7412862 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= 2655 LenP2D= 9642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.87D-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 -422.418090608649 -422.347000298168 0.071090310481 -422.530755666566 -0.183755368398 -422.536454170241 -0.005698503676 -422.605726848716 -0.069272678474 -422.638690660985 -0.032963812269 -422.639282038627 -0.000591377642 -422.639367636510 -0.000085597883 -422.639384658212 -0.000017021701 -422.639250326177 0.000134332034 -422.639248378540 0.000001947637 -422.639250682864 -0.000002304323 -422.639250700296 -0.000000017432 -422.639250715947 -0.000000015651 -422.639250717138 -0.000000001191 -422.639250717182 -0.000000000044 -422.639250717186 -0.000000000004 -422.639250717182 0.000000000004 -422.639250717 18 4.205792597499e+02 -1.851930058033e+03 5.758545905872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19652390. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19647930. 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= 4.31D-15 1.67D-09 XBig12= 1.60D+02 8.80D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 7.70D+01 2.03D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 2.89D-01 8.19D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 6.05D-05 7.51D-04. 30 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 8.78D-09 1.34D-05. 4 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 7.70D-13 1.30D-07. 1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 1.65D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.69D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.494 9.239 78.083 8.174 1.159 56.062 175.430 44.578 150.797 28.151 9.343 93.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.500S 2017-06-30T00:18:14.000+02:00 -18.80289 -18.75906 -10.02804 -9.98229 -9.94810 -9.93814 -9.91671 -9.90075 -9.88913 -1.00171 -0.93984 -0.75861 -0.73263 -0.67511 -0.60498 -0.54962 -0.54104 -0.51441 -0.47339 -0.43503 -0.41465 -0.40676 -0.38730 -0.37542 -0.36583 -0.35597 -0.34017 -0.31952 -0.31397 -0.29971 -0.29109 -0.27168 -0.24836 -0.22773 -0.09387 0.01231 0.04360 0.07840 0.08844 0.09960 0.11315 0.11898 0.12639 0.13751 0.14360 0.15690 0.16072 0.17568 0.17812 0.19791 0.20141 0.21545 0.21986 0.25324 0.26647 0.26904 0.27926 0.28780 0.30332 0.30686 0.32600 0.33647 0.33866 0.35118 0.37700 0.38425 0.40002 0.41108 0.42039 0.44763 0.45854 0.47353 0.48642 0.50454 0.60076 0.62051 0.64521 0.72674 0.76735 0.76791 0.79372 0.81626 0.85539 0.87822 0.88740 0.91836 0.97109 0.98788 1.02227 1.05326 1.06808 1.08174 1.10755 1.13861 1.17775 1.21092 1.23208 1.33266 1.40104 1.64051 1.73567 22.31976 22.44999 22.49309 22.56210 22.62364 22.65391 22.66977 41.50234 41.54720 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 C C C C C C C H H H H H H H H H H -0.236977 -0.208405 -0.098074 -0.358364 -0.345105 -0.173136 -0.693317 -0.321964 0.169458 0.238050 0.196416 0.222811 0.241289 0.189691 0.259052 0.216238 0.205690 0.223760 0.272888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.236977 -0.208405 0.139976 0.060863 0.085875 0.085916 -0.047630 -0.049077 0.169458 0.00000 1.10012134e+00 1.89347058e+00 2.95841158e-02 1.03493679e+02 9.23904407e+00 7.80830603e+01 8.17431114e+00 1.15860620e+00 5.60615775e+01 -16.6025 -12.5502 -0.0005 -0.0004 0.0004 9.5503 61.8589 82.9101 116.8414 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 61.7855 82.8599 116.8361 152.8645 230.1574 269.8599 306.3450 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