Gaussian 09 GINC-KIMIK2033 CBGUSER 000045062 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 123.0614032 0 1 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14340.inp" -scrdir="/scratch/" chk=000045062.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 000045062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1 0 0 0 0 0 0 0 0 1 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 1 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 6 7 8 7 5 6 10 11 7 12 13 14 15 9 16 17 18 19 20 1.3594 1.3663 1.4312 1.2233 1.5277 1.5186 1.0962 1.0967 1.5117 1.0958 1.0958 1.0936 1.094 1.5138 1.0957 1.0957 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 10 4 4 4 7 7 12 1 1 1 4 4 14 2 2 3 2 2 2 9 9 16 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 3 5 5 9 16 17 16 17 17 18 19 20 19 20 20 115.4942 111.5776 110.0828 109.2012 109.5959 109.0019 107.2758 111.9815 109.7176 109.7945 108.236 108.0117 109.0331 109.2141 107.895 108.1576 110.8825 111.712 108.8662 125.8898 108.8712 125.239 109.0108 109.4662 109.4657 109.7445 109.7418 109.3976 110.9565 110.6126 110.606 108.8423 108.8433 106.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 12 12 13 13 2 2 2 16 16 16 17 17 17 2 2 2 2 2 4 4 4 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 8 8 8 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 5 9 16 17 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 0.0022 -179.9685 179.9967 -59.9532 59.9501 -178.3271 61.4643 -58.3489 59.7622 -60.4464 179.7404 -57.7637 -177.9724 62.2144 61.3732 -179.8605 -58.2301 -176.4355 -57.6692 63.9612 -59.3068 59.4596 -178.9101 179.0327 -0.9382 -59.8985 120.1306 58.0179 -121.953 179.9937 -59.1057 59.0965 60.1156 -178.9839 -60.7817 -60.1304 60.7702 178.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 2926 NPrTT= 14757 LenC2= 2736 LenP2D= 9593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.48D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00519 0.00582 0.00585 0.01277 0.02135 0.03636 0.03762 0.04557 0.04690 0.05015 0.05142 0.05492 0.05619 0.05697 0.05816 0.05882 0.08315 0.09300 0.10948 0.12197 0.13128 0.13578 0.15599 0.15989 0.16000 0.16023 0.16352 0.21259 0.21850 0.22023 0.22111 0.23768 0.24274 0.25457 0.29325 0.29766 0.30630 0.30893 0.32881 0.33964 0.34107 0.34150 0.34166 0.34181 0.34212 0.34235 0.34320 0.34371 0.34623 0.36486 0.44627 0.49355 0.86704 RFO step: Lambda=-8.19383252D-07. 1 2 3 0.00311548 0.00000472 0.00000000 0.00000549 0.00000393 0.00000393 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 2.78218 2.63992 2.82895 2.36912 2.90903 2.88109 2.09290 2.08713 2.87034 2.09370 2.08961 2.08753 2.09115 2.88164 2.08849 2.08833 2.08874 2.08483 2.08491 2.02584 1.95960 1.92118 1.91498 1.89455 1.91489 1.85566 1.96093 1.94270 1.92491 1.88738 1.89850 1.84514 1.90736 1.85633 1.85424 1.95288 1.96184 1.92539 2.14817 1.92814 2.20687 1.86307 1.89014 1.88927 1.96672 1.96637 1.88551 1.91600 1.93620 1.93637 1.89098 1.89112 1.89194 0.00536 -3.13885 -3.13638 -1.01441 1.02574 -3.12358 1.03996 -1.00234 1.04694 -1.07271 -3.11501 -0.98933 -3.10898 1.13190 1.05860 3.10987 -0.99551 -3.09668 -1.04541 1.13239 -1.07570 0.97557 -3.12981 3.13442 -0.00990 -0.99779 2.14108 0.99817 -2.14615 -3.14034 -1.05091 1.05313 1.07013 -3.12363 -1.01959 -1.06889 1.02054 3.12458 0.00009 -0.00033 0.00008 -0.00037 0.00019 0.00005 0.00000 0.00004 0.00028 -0.00005 0.00000 0.00007 0.00003 0.00004 0.00000 0.00000 0.00002 0.00006 0.00006 0.00017 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00005 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00005 -0.00038 -0.00016 -0.00040 0.00013 -0.00001 -0.00012 0.00003 0.00015 -0.00011 -0.00009 -0.00015 -0.00012 -0.00001 -0.00013 -0.00012 -0.00023 0.00004 0.00004 0.00009 -0.00010 -0.00016 0.00004 0.00036 -0.00003 -0.00011 -0.00003 -0.00019 -0.00025 0.00006 -0.00006 0.00051 -0.00013 -0.00005 0.00019 -0.00015 0.00023 -0.00010 0.00046 -0.00017 -0.00023 -0.00017 -0.00008 -0.00006 -0.00010 -0.00011 0.00050 -0.00002 0.00022 0.00023 -0.00001 -0.00001 -0.00044 -0.00002 0.00026 0.00013 -0.00013 0.00038 -0.00011 -0.00002 -0.00038 -0.00038 -0.00029 -0.00066 -0.00018 -0.00009 -0.00046 0.00038 0.00015 0.00009 0.00036 0.00013 0.00007 0.00042 0.00018 0.00012 0.00056 0.00085 0.00033 0.00062 0.00094 0.00123 0.00003 0.00015 -0.00010 0.00029 0.00041 0.00017 -0.00021 -0.00009 -0.00034 0.00029 -0.00051 0.00039 -0.00018 0.00055 0.00005 0.00009 0.00008 0.00082 -0.00009 0.00005 0.00031 0.00013 0.00007 0.00005 0.00006 0.00024 0.00012 0.00012 0.00053 -0.00003 0.00013 0.00000 0.00019 -0.00032 0.00004 -0.00023 -0.00006 -0.00015 0.00020 -0.00005 0.00034 -0.00033 0.00024 -0.00051 0.00046 0.00003 0.00006 -0.00012 0.00005 0.00007 0.00041 0.00019 0.00009 -0.00037 -0.00043 0.00016 0.00036 -0.00019 -0.00020 0.00013 0.00013 -0.00022 0.00032 0.00048 0.00053 0.00042 0.00076 0.00005 0.00000 -0.00028 -0.00025 -0.00030 -0.00059 -0.00038 -0.00043 -0.00072 0.00023 0.00060 0.00106 0.00050 0.00087 0.00133 0.00048 0.00085 0.00131 0.00375 0.00391 0.00366 0.00382 0.00414 0.00430 0.00020 0.00047 -0.00007 -0.00008 0.00019 -0.00035 0.00033 0.00060 0.00006 0.00024 -0.00089 0.00023 -0.00057 0.00068 0.00004 -0.00003 0.00011 0.00097 -0.00020 -0.00005 0.00016 0.00001 0.00005 -0.00008 -0.00006 0.00001 0.00016 0.00016 0.00062 -0.00013 -0.00004 0.00005 0.00055 -0.00036 -0.00006 -0.00027 -0.00025 -0.00040 0.00026 -0.00011 0.00085 -0.00046 0.00019 -0.00032 0.00032 0.00026 -0.00004 0.00032 -0.00014 -0.00018 0.00024 0.00010 0.00003 -0.00047 -0.00054 0.00065 0.00034 0.00003 0.00003 0.00012 0.00012 -0.00066 0.00030 0.00074 0.00066 0.00029 0.00114 -0.00005 -0.00001 -0.00066 -0.00063 -0.00059 -0.00124 -0.00056 -0.00052 -0.00117 0.00062 0.00076 0.00115 0.00086 0.00100 0.00140 0.00090 0.00104 0.00143 0.00431 0.00476 0.00399 0.00445 0.00507 0.00552 0.00023 0.00062 -0.00017 0.00021 0.00061 -0.00018 0.00011 0.00050 -0.00028 2.78243 2.63902 2.82918 2.36854 2.90971 2.88114 2.09287 2.08724 2.87131 2.09349 2.08956 2.08769 2.09117 2.88170 2.08841 2.08827 2.08876 2.08499 2.08507 2.02647 1.95947 1.92114 1.91503 1.89510 1.91453 1.85560 1.96066 1.94245 1.92451 1.88763 1.89838 1.84599 1.90690 1.85652 1.85392 1.95320 1.96210 1.92535 2.14849 1.92800 2.20669 1.86332 1.89024 1.88930 1.96625 1.96584 1.88617 1.91634 1.93623 1.93641 1.89110 1.89125 1.89128 0.00566 -3.13811 -3.13572 -1.01412 1.02688 -3.12363 1.03995 -1.00300 1.04631 -1.07330 -3.11625 -0.98989 -3.10950 1.13073 1.05922 3.11062 -0.99436 -3.09581 -1.04441 1.13379 -1.07480 0.97660 -3.12838 3.13873 -0.00514 -0.99379 2.14552 1.00325 -2.14062 -3.14011 -1.05029 1.05296 1.07034 -3.12302 -1.01977 -1.06878 1.02105 3.12430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000072 0.009480 0.003116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071794e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 6 7 8 7 5 6 10 11 7 12 13 14 15 9 16 17 18 19 20 1.4723 1.397 1.497 1.2537 1.5394 1.5246 1.1075 1.1045 1.5189 1.1079 1.1058 1.1047 1.1066 1.5249 1.1052 1.1051 1.1053 1.1032 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 5 5 5 6 6 10 4 4 4 7 7 12 1 1 1 4 4 14 2 2 3 2 2 2 9 9 16 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 3 5 5 9 16 17 16 17 17 18 19 20 19 20 20 116.0722 112.2768 110.0754 109.7205 108.5497 109.7148 106.3215 112.3532 111.3084 110.2891 108.1388 108.7758 105.7185 109.2838 106.3598 106.2399 111.8921 112.4052 110.3166 123.0811 110.4743 126.4444 106.7463 108.297 108.2472 112.685 112.6649 108.0318 109.7786 110.9361 110.9459 108.3453 108.3534 108.4003 -DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-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 = 0.0 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 8 8 7 7 7 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 12 12 13 13 2 2 2 16 16 16 17 17 2 2 2 2 2 4 4 4 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 8 8 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 5 9 16 17 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 18 19 20 18 19 20 18 19 0.3072 -179.843 -179.7014 -58.1215 58.7704 -178.9677 59.5853 -57.4299 59.9854 -61.4616 -178.4767 -56.6845 -178.1315 64.8534 60.6534 178.1823 -57.0387 -177.4266 -59.8977 64.8813 -61.633 55.8959 -179.3252 179.5893 -0.5672 -57.1689 122.6746 57.1912 -122.9653 -179.9283 -60.2127 60.3398 61.3137 -178.9707 -58.4183 -61.2428 58.4728 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.0614032 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.058766 0.000000 4.874517 2.307169 0.000000 2.347964 3.703960 2.820521 0.000000 2.882471 2.342696 2.432221 1.527749 0.000000 1.359398 4.861516 4.326980 1.518613 2.519256 0.000000 4.261315 1.366335 1.223302 2.519555 1.511696 3.866569 0.000000 6.402437 1.431196 2.716189 4.882901 3.676697 6.170102 2.366127 0.000000 7.329301 2.398171 4.205564 6.098982 4.723660 7.237257 3.662185 1.513756 0.000000 3.287276 4.023179 2.772261 1.096168 2.164646 2.150435 2.769883 5.052572 6.349229 0.000000 2.600170 3.988885 2.744844 1.096717 2.153813 2.143254 2.740870 5.013422 6.308788 1.765900 0.000000 3.281484 2.584382 3.111444 2.159698 1.095758 2.774550 2.126647 3.938632 4.794469 2.499335 3.061246 0.000000 2.560177 2.566268 3.117913 2.160725 1.095823 2.750953 2.123794 3.923716 4.772665 3.069653 2.499142 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-0.18795 0.05960 -0.28347 -0.27052 0.05865 0.74108 -0.61920 -0.12607 0.36867 0.00971 0.15183 -0.20146 -0.11846 0.07447 0.16009 0.30105 0.94875 0.22556 -0.87704 -0.11918 -0.06802 -0.90687 0.12649 -0.01223 0.94440 1.79782 0.30343 -0.29043 -1.05392 0.13722 -0.00302 0.01174 -0.05579 -0.28800 -0.03814 0.00980 0.07526 0.01017 -0.02186 -0.05242 -0.07725 -0.03386 -0.13370 0.01701 -0.00279 -0.00034 0.00105 1 F 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 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 1 F 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|20 H 1S|2S 1.13090 0.86145 1.01667 0.91675 1.41616 1.26326 1.27297 0.50200 0.40295 0.41937 1.13232 0.85931 0.94965 0.87667 0.99973 1.19684 1.25826 0.12093 0.37965 0.45525 1.13248 0.85920 0.97512 0.84127 1.31486 1.06791 1.01700 0.43488 0.21287 0.36369 1.17423 0.81426 0.72783 0.59398 0.85298 0.89924 0.94197 0.04084 0.11984 0.23726 1.17418 0.81417 0.72617 0.63409 0.85677 0.91490 0.93942 0.07870 0.15663 0.21129 1.17438 0.81417 0.76212 0.56250 0.95702 0.80621 0.82722 0.12756 0.09107 0.09856 1.17458 0.81397 0.80707 0.21175 0.88053 0.85228 0.73465 0.04425 0.07864 0.16499 1.17432 0.81426 0.74899 0.57304 0.72620 0.92058 0.97693 0.01367 0.09817 0.18918 1.17418 0.81434 0.72681 0.67229 0.90235 0.89798 0.93742 0.16729 0.16260 0.22741 0.51285 0.27052 0.51352 0.24739 0.51191 0.25243 0.50887 0.22522 0.52304 0.27491 0.52232 0.29733 0.51815 0.25884 0.51799 0.25733 0.51184 0.27273 0.51254 0.25772 0.51265 0.25924 -1.1686 0.2872 -1.5403 1.9547 -46.7675 -61.0395 -52.1653 -5.5106 -4.7667 0.3301 6.5566 -7.7154 1.1588 -5.5106 -4.7667 0.3301 -21.9778 7.1003 3.1923 4.1764 -20.5529 -11.6596 3.9773 -0.5228 -1.6484 -5.3361 -2013.0870 -306.2150 -99.3556 -33.0841 -41.3535 17.9038 9.4316 10.9760 0.4092 -419.7330 -367.8509 -61.6573 -12.0411 1.6794 9.4529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.0614032 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.173761 0.000000 5.006473 2.331345 0.000000 2.444295 3.766957 2.879235 0.000000 2.958179 2.396478 2.478152 1.539394 0.000000 1.472268 4.940534 4.393140 1.524609 2.544319 0.000000 4.345108 1.396983 1.253682 2.540741 1.518919 3.897442 0.000000 6.576645 1.497015 2.754980 4.995548 3.787930 6.302056 2.455786 0.000000 7.466243 2.425258 4.244205 6.188827 4.805116 7.345409 3.725031 1.524898 0.000000 3.396085 4.085386 2.834889 1.107513 2.183290 2.150662 2.798154 5.159625 6.435671 0.000000 2.705517 4.057099 2.791419 1.104459 2.176458 2.163408 2.765643 5.121529 6.405094 1.770288 0.000000 3.356523 2.619428 3.174402 2.199276 1.107937 2.816303 2.140667 4.041571 4.853424 2.552258 3.106334 0.000000 2.602237 2.628702 3.181873 2.184716 1.105774 2.782911 2.147336 4.050154 4.865345 3.101378 2.551388 1.764671 0.000000 2.074625 5.884025 4.997888 2.191043 3.514157 1.104672 4.724357 7.173375 8.306877 2.512421 2.503674 3.842113 3.797146 0.000000 2.074454 5.110364 4.879135 2.198882 2.809034 1.106591 4.234312 6.524064 7.441683 2.553671 3.103629 2.627940 3.117437 1.814859 0.000000 7.021507 2.121625 2.690067 5.146185 4.106594 6.520397 2.706739 1.105179 2.201510 5.070219 5.331413 4.259711 4.621584 7.321020 6.691455 0.000000 6.693182 2.120921 2.701914 5.145224 4.106744 6.511140 2.710612 1.105097 2.201200 5.377931 5.030898 4.614454 4.265568 7.304313 6.905206 1.788512 0.000000 8.491025 3.398382 4.887679 7.109313 5.794663 8.338260 4.587495 2.165117 1.105315 7.287919 7.252546 5.883506 5.894391 9.263755 8.468939 2.551414 2.550624 0.000000 7.272307 2.678391 4.669723 6.327430 4.893401 7.371252 4.004317 2.178243 1.103242 6.751567 6.487194 5.012988 4.700970 8.364563 7.506932 3.114989 2.549816 1.790664 0.000000 7.576707 2.679620 4.663401 6.329076 4.894157 7.380381 4.002395 2.178401 1.103288 6.509786 6.723859 4.689231 5.027323 8.380096 7.311654 2.549998 3.114880 1.790792 1.789640 0.000000 4.0431707 0.5657699 0.5167021 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= 111 111 111 111 111 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 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= 2926 NPrTT= 14757 LenC2= 2728 LenP2D= 9522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.71D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -484.730733987400 -484.714749481562 0.015984505838 -484.867176683794 -0.152427202232 -484.809758672887 0.057418010908 -484.926838414505 -0.117079741619 -484.945791547764 -0.018953133258 -484.945946784075 -0.000155236312 -484.945969006229 -0.000022222154 -484.945970990587 -0.000001984358 -484.946001023714 -0.000030033127 -484.946001047625 -0.000000023911 -484.946001074323 -0.000000026698 -484.946001104790 -0.000000030467 -484.946001107940 -0.000000003150 -484.946001108107 -0.000000000167 -484.946001108101 0.000000000006 -484.946001108102 -0.000000000001 -484.946001108 17 4.833964609149e+02 -2.056344986459e+03 6.290093686397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21039109. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59779476e-01 1.12986367e-01 -6.06007083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008882076 0.055610267 0.050576678 0.004568607 0.017756143 -0.004586776 -0.011185812 -0.040828927 0.010289708 -0.000239564 -0.001516965 -0.000910067 0.002957308 -0.006127471 0.001507419 -0.006802524 -0.044479690 -0.037100553 0.029361959 0.029974593 -0.009679797 -0.030606483 -0.006553023 0.004182658 0.003605621 0.008070240 -0.002211763 -0.000155611 -0.005346092 -0.003296552 0.000592435 -0.003949535 0.004274393 -0.001506496 0.006945708 -0.004731825 0.000386697 0.007312003 0.000274266 0.006840127 -0.007555106 -0.001157178 -0.000523289 0.002465862 -0.010643883 0.000243029 -0.008054140 -0.001649999 0.000833252 -0.006488656 0.004869578 -0.005648256 -0.002957271 0.001169090 -0.000324216 0.004155840 0.005043360 -0.001278859 0.001566223 -0.006218756 0.055610267 0.015842404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -484.958886077126 -484.959530122230 -0.000644045104 -484.959529398643 0.000000723587 -484.959533618148 -0.000004219505 -484.959535130935 -0.000001512787 -484.959543363568 -0.000008232633 -484.959543430634 -0.000000067066 -484.959543417332 0.000000013301 -484.959543446225 -0.000000028893 -484.959543451390 -0.000000005165 -484.959543451530 -0.000000000140 -484.959543451540 -0.000000000010 -484.959543452 12 4.826750222677e+02 -2.037365528424e+03 6.201104789409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21037173. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -24.239173 -18.804068 -18.761227 -10.028849 -9.973276 -9.957452 -9.917654 -9.910645 -9.897283 -1.055483 -1.005970 -0.928951 -0.738740 -0.705008 -0.653096 -0.582557 -0.546193 -0.503993 -0.457336 -0.448501 -0.432620 -0.420996 -0.403047 -0.398493 -0.382434 -0.356872 -0.354897 -0.346884 -0.331805 -0.322407 -0.307573 -0.301254 -0.280792 -0.279021 -0.256302 -0.228017 -0.045907 0.031177 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2.427858 2.254490 2.328481 2.220847 1.116323 1.285210 1.168618 1.090789 1.210681 1.328117 1.369167 1.034839 1.152014 1.231815 1.590719 1.188962 1.504453 1.936501 1.426349 1.542592 1.538650 1.034503 1.449609 1.479225 1.470424 1.291573 1.683530 1.355966 1.839638 1.785811 2.127546 1.789844 2.503380 1.320255 2.458044 2.495355 2.510880 2.535864 1.937232 2.433470 2.386691 2.721095 2.456086 2.988160 2.729081 2.978404 2.966340 3.020572 2.868417 3.139116 3.094884 3.112157 3.112964 2.943714 2.790984 2.464348 2.606211 2.614065 2.623156 2.764395 2.782303 2.968027 2.917836 2.635406 2.824963 5.069696 5.326254 6.081780 57.406412 57.404583 57.403825 57.395786 57.382470 57.377463 105.850328 105.841748 135.446857 4.826750222677D+02 PT386.300S 2017-05-10T20:41:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O C C C C C C H H H H H H H H H H H -0.202506 -0.228603 -0.219293 -0.402439 -0.506340 -0.220791 0.237303 -0.235341 -0.682665 0.216634 0.239091 0.235665 0.265909 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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 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 -24.23917 -18.80407 -18.76123 -10.02885 -9.97328 -9.95745 -9.91765 -9.91065 -9.89728 -1.05548 -1.00597 -0.92895 -0.73874 -0.70501 -0.65310 -0.58256 -0.54619 -0.50399 -0.45734 -0.44850 -0.43262 -0.42100 -0.40305 -0.39849 -0.38243 -0.35687 -0.35490 -0.34688 -0.33180 -0.32241 -0.30757 -0.30125 -0.28079 -0.27902 -0.25630 -0.22802 -0.04591 0.03118 0.05489 0.08570 0.08704 0.10009 0.11408 0.12327 0.14677 0.15200 0.15746 0.16170 0.16874 0.17351 0.18678 0.19414 0.20568 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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 1 F 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|20 H 1S|2S 1.13100 0.86141 1.01936 0.93479 1.40892 1.23828 1.26041 0.51682 0.43222 0.44895 1.13243 0.85925 0.95289 0.89875 0.97678 1.18330 1.25014 0.15445 0.39199 0.46544 1.13254 0.85916 0.97645 0.85732 1.30945 1.05140 1.01496 0.44421 0.22715 0.37362 1.17425 0.81429 0.72771 0.60283 0.84543 0.89307 0.94087 0.03559 0.11870 0.23303 1.17422 0.81420 0.72497 0.64844 0.84662 0.91045 0.93642 0.07249 0.15380 0.20812 1.17454 0.81413 0.76129 0.60948 0.94487 0.77669 0.80245 0.12811 0.09352 0.10853 1.17468 0.81397 0.80847 0.24414 0.86628 0.83697 0.72080 0.04018 0.06809 0.17230 1.17444 0.81423 0.75064 0.59996 0.69538 0.90984 0.96860 0.02611 0.09813 0.18962 1.17422 0.81437 0.72616 0.68209 0.89586 0.89052 0.93435 0.16772 0.15836 0.22853 0.50723 0.27599 0.50933 0.24627 0.50621 0.25787 0.50352 0.22510 0.51570 0.27455 0.51484 0.29420 0.51310 0.25945 0.51306 0.25795 0.50722 0.28114 0.50867 0.26002 0.50881 0.26182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O C C C C C C H H H H H H H H H H H -0.252156 -0.265418 -0.246260 -0.385768 -0.489734 -0.213606 0.254130 -0.226954 -0.672168 0.216781 0.244402 0.235920 0.271377 0.209744 0.190955 0.227444 0.228989 0.211647 0.231306 0.229369 0.00000 -4.95085164e-01 7.85109389e-03 -6.99094665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2584 0.0200 -1.7769 2.1775 -46.4868 -61.1315 -52.3085 -6.7498 -5.7554 0.1106 6.8221 -7.8225 1.0004 -6.7498 -5.7554 0.1106 -29.2337 6.0883 2.3762 3.0853 -25.6136 -14.9624 3.9884 -0.6636 -1.9787 -5.8279 -2084.6798 -315.9212 -101.9968 -56.5521 -55.1743 14.1093 8.6227 9.2816 -1.0490 -435.5188 -380.1059 -63.3431 -14.5993 0.8203 8.6536 0 -484.9595435 8.038E-9 1.268E-4 5.0720894,-5.8158717,0.7437823,-5.0182937,-4.2790254,0.082244 C01 [X(C6H11F1O2)] -0.4950852 0.0078511 -0.6990947 @ -0.000021523 0.000067909 0.000059842 0.000328026 -0.000287908 0.000021719 0.000067493 0.000364258 -0.000053462 0.000098903 -0.000123757 -0.000061980 0.000052677 0.000374605 -0.000156678 -0.000007682 -0.000022807 0.000009040 -0.000526347 -0.000259989 0.000080050 0.000035106 -0.000040540 -0.000001610 -0.000089027 -0.000140956 0.000042892 -0.000029682 -0.000019446 0.000019631 0.000024511 -0.000006230 0.000040377 0.000017400 -0.000043552 0.000029772 0.000024580 -0.000061367 0.000066283 0.000059343 -0.000053961 -0.000035473 0.000012973 0.000022283 -0.000023127 -0.000033833 0.000036752 -0.000028695 -0.000032001 0.000052604 0.000019822 -0.000022015 0.000007386 0.000003192 0.000023179 0.000071579 0.000002885 0.000017919 0.000063138 -0.000034480 123.0614032 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000045062 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.0614032 0 1 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11532.inp" -scrdir="/scratch/" chk=000045062-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 000045062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1 0 0 0 0 0 0 0 0 1 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| 0.000525 0.000126 0.120645 0.038086 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.228760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.6204745052 112 260 112 36 36 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 0 123.0614032 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.173761 0.000000 5.006474 2.331345 0.000000 2.444295 3.766957 2.879236 0.000000 2.958180 2.396477 2.478151 1.539395 0.000000 1.472268 4.940534 4.393140 1.524609 2.544320 0.000000 4.345108 1.396983 1.253683 2.540741 1.518918 3.897443 0.000000 6.576645 1.497015 2.754981 4.995548 3.787930 6.302056 2.455786 0.000000 7.466243 2.425258 4.244206 6.188828 4.805116 7.345410 3.725032 1.524899 0.000000 3.396085 4.085386 2.834889 1.107513 2.183290 2.150663 2.798154 5.159625 6.435671 0.000000 2.705517 4.057098 2.791419 1.104459 2.176458 2.163408 2.765643 5.121529 6.405094 1.770288 0.000000 3.356523 2.619428 3.174403 2.199276 1.107937 2.816303 2.140668 4.041571 4.853424 2.552258 3.106334 0.000000 2.602237 2.628701 3.181874 2.184716 1.105774 2.782911 2.147336 4.050154 4.865345 3.101377 2.551387 1.764671 0.000000 2.074625 5.884025 4.997887 2.191042 3.514157 1.104671 4.724356 7.173375 8.306877 2.512420 2.503674 3.842113 3.797146 0.000000 2.074454 5.110364 4.879135 2.198881 2.809035 1.106591 4.234311 6.524064 7.441683 2.553670 3.103628 2.627939 3.117437 1.814859 0.000000 7.021507 2.121625 2.690067 5.146186 4.106593 6.520398 2.706739 1.105178 2.201510 5.070220 5.331414 4.259711 4.621584 7.321019 6.691455 0.000000 6.693183 2.120921 2.701914 5.145224 4.106743 6.511141 2.710612 1.105098 2.201200 5.377931 5.030899 4.614454 4.265568 7.304313 6.905206 1.788511 0.000000 8.491025 3.398382 4.887680 7.109313 5.794662 8.338261 4.587496 2.165117 1.105314 7.287919 7.252546 5.883506 5.894391 9.263755 8.468939 2.551414 2.550624 0.000000 7.272307 2.678392 4.669723 6.327430 4.893401 7.371253 4.004317 2.178243 1.103242 6.751568 6.487194 5.012988 4.700971 8.364563 7.506932 3.114989 2.549816 1.790664 0.000000 7.576708 2.679621 4.663401 6.329076 4.894157 7.380382 4.002395 2.178401 1.103287 6.509786 6.723859 4.689231 5.027324 8.380096 7.311655 2.549998 3.114880 1.790792 1.789639 0.000000 C6H11FO2 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 0 123.0614032 AuxInfo=1/0/N:9,8,4,5,6,7,1,3,2/CRV:6.3,8.1/rA:20FOO1CCCC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s2;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 4.0431702 0.5657698 0.5167020 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= 2926 NPrTT= 14757 LenC2= 2728 LenP2D= 9522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.71D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -484.750725523008 -484.814613280057 -0.063887757049 -484.847589765017 -0.032976484960 -484.579032687929 0.268557077088 -484.939788819535 -0.360756131606 -484.958369469191 -0.018580649656 -484.959494959528 -0.001125490337 -484.959538106930 -0.000043147401 -484.959544459227 -0.000006352298 -484.959542184945 0.000002274283 -484.959542248759 -0.000000063814 -484.959542262074 -0.000000013316 -484.959542275043 -0.000000012969 -484.959542280283 -0.000000005240 -484.959542280616 -0.000000000332 -484.959542280623 -0.000000000007 -484.959542280621 0.000000000002 -484.959542281 17 4.826750259726e+02 -2.037365513064e+03 6.201104703054e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21037361. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21030912. 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= 6328 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= 4.34D-15 1.59D-09 XBig12= 8.28D+01 4.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 4.77D+01 1.78D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 1.67D-01 4.79D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 6.63D-05 1.07D-03. 28 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 3.65D-09 8.72D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 4.37D-13 6.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 271 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.501 3.534 68.042 1.529 -1.792 55.969 113.549 4.170 129.028 0.193 -5.957 91.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.300S 2017-05-10T20:44:19.000+02:00 -24.23917 -18.80407 -18.76123 -10.02885 -9.97328 -9.95745 -9.91765 -9.91065 -9.89728 -1.05548 -1.00597 -0.92895 -0.73874 -0.70501 -0.65310 -0.58256 -0.54619 -0.50399 -0.45734 -0.44850 -0.43262 -0.42100 -0.40305 -0.39849 -0.38243 -0.35687 -0.35490 -0.34688 -0.33180 -0.32241 -0.30757 -0.30125 -0.28079 -0.27902 -0.25630 -0.22802 -0.04591 0.03118 0.05488 0.08570 0.08704 0.10009 0.11408 0.12327 0.14677 0.15200 0.15746 0.16170 0.16874 0.17351 0.18678 0.19414 0.20568 0.22209 0.22792 0.23755 0.25154 0.26839 0.27541 0.27868 0.29228 0.30200 0.31167 0.32205 0.34122 0.36566 0.37849 0.40844 0.42663 0.43411 0.45105 0.48704 0.51435 0.52845 0.63323 0.66187 0.71058 0.77103 0.80549 0.83237 0.84922 0.86552 0.88837 0.91847 0.93952 0.94648 0.95677 0.99162 0.99794 1.03534 1.06097 1.07265 1.08087 1.08277 1.10447 1.16572 1.19505 1.23654 1.25822 1.40415 1.64415 1.72312 1.84179 22.38019 22.47510 22.49287 22.59160 22.61510 22.65365 41.50549 41.53875 52.94407 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 F O O C C C C C C H H H H H H H H H H H -0.252155 -0.265417 -0.246262 -0.385759 -0.489736 -0.213609 0.254132 -0.226959 -0.672165 0.216779 0.244400 0.235920 0.271377 0.209744 0.190956 0.227444 0.228991 0.211646 0.231305 0.229368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O O C C C C C C -0.252155 -0.265417 -0.246262 0.075419 0.017561 0.187091 0.254132 0.229476 0.000155 0.00000 -4.94583937e-01 -4.06515314e-04 6.99495488e-01 9.15008822e+01 3.53417328e+00 6.80424505e+01 1.52903498e+00 -1.79188054e+00 5.59693156e+01 -23.5459 -6.2116 -0.0002 0.0008 0.0008 4.6268 18.4467 44.5137 64.1946 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 -15.6514 44.3766 64.0749 90.7713 133.3323 147.2653 225.9942 249.0235 257.6449 338.1508 419.8943 457.5872 550.3134 682.6190 758.9553 799.5078 812.9601 865.3590 880.9291 942.2148 1013.2654 1025.8379 1084.9664 1105.2002 1114.3255 1134.2927 1136.0328 1161.9817 1207.4794 1249.0231 1275.6223 1305.2109 1357.4191 1371.8996 1383.5407 1401.6834 1442.5598 1452.4906 1463.9644 1469.2822 1474.5858 1486.8093 1637.6182 2996.3132 2996.6580 3002.1317 3009.2202 3010.6695 3049.7989 3067.5449 3071.0781 3084.7471 3092.9655 3108.6193 3.5465 4.0611 2.5400 3.8835 3.3322 1.9846 3.3666 1.3796 2.6113 3.9881 3.7578 3.0600 2.6414 4.6516 1.6246 1.0981 3.5058 3.4586 2.2005 2.7800 2.7454 2.4338 1.9702 2.5031 2.2046 2.5683 1.4850 1.2344 1.3366 1.1347 1.1760 1.4295 1.3752 1.2409 1.7051 1.2744 1.0797 1.0957 1.0401 1.0932 1.0593 1.0704 9.5807 1.0574 1.0410 1.0582 1.0584 1.0630 1.0951 1.1067 1.1034 1.1064 1.0985 1.1024 0.0005 0.0047 0.0061 0.0189 0.0349 0.0254 0.1013 0.0504 0.1021 0.2687 0.3904 0.3775 0.4713 1.2771 0.5513 0.4136 1.3651 1.5260 1.0061 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