Gaussian 09 GINC-KIMIK2131 CBGUSER 000008023 EM64L-G09RevD.01 16-Apr-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 64.04220000000001 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16073.inp" -scrdir="/scratch/" chk=000008023.chk nprocshared=8 mem=31GB #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 000008023 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 3 3 3 4 4 5 5 2 4 3 6 7 8 9 10 5 11 12 13 1.4197 1.3561 1.5138 1.0973 1.0971 1.0936 1.0949 1.095 1.3348 1.0822 1.0842 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 8 8 9 1 1 5 4 4 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 3 6 7 6 7 7 8 9 10 9 10 10 5 11 11 12 13 13 111.8737 109.0042 110.3282 110.1191 108.9277 109.4245 109.0156 110.9609 110.6256 110.6465 108.7998 108.8039 106.8883 124.9702 114.3117 120.7115 120.6165 121.0311 118.3524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 1 1 1 6 6 6 7 7 7 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 2 2 2 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 3 6 7 5 11 8 9 10 8 9 10 8 9 10 12 13 12 13 179.3979 -61.0342 59.3476 -149.9968 30.9384 179.9885 -59.153 59.1107 59.5556 -179.5859 -61.3222 -59.5333 61.3253 179.5889 -179.5142 0.5173 -0.5055 179.526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1066 LenP2D= 4130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00408 0.00648 0.02882 0.02957 0.03531 0.04937 0.05527 0.05772 0.05839 0.11096 0.13589 0.15587 0.15757 0.15997 0.16016 0.16075 0.16357 0.21909 0.23101 0.23319 0.30536 0.33607 0.33993 0.34245 0.34476 0.34591 0.35515 0.35559 0.36725 0.36972 0.53087 0.59086 RFO step: Lambda=-1.53704338D-08. 1 2 0.00072312 0.00000037 0.00000031 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.79733 2.64751 2.88445 2.09747 2.09739 2.08862 2.08492 2.08490 2.56092 2.08282 2.06468 2.06673 2.01121 1.87018 1.90831 1.90820 1.94023 1.94029 1.89624 1.92428 1.92920 1.92920 1.89518 1.89529 1.88975 2.13189 2.02274 2.12856 2.09233 2.12109 2.06977 -3.13629 -1.03168 1.04228 -3.13785 0.00422 -3.14146 -1.04592 1.04603 1.05752 -3.13012 -1.03817 -1.05736 1.03819 3.13014 -3.14065 0.00061 0.00044 -3.14149 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00003 -0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00009 -0.00005 0.00000 0.00002 0.00013 0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00006 0.00003 -0.00002 0.00000 0.00007 -0.00004 -0.00002 -0.00082 -0.00088 -0.00081 -0.00067 -0.00081 -0.00021 -0.00017 -0.00021 -0.00009 -0.00005 -0.00009 -0.00027 -0.00022 -0.00027 -0.00031 -0.00019 -0.00017 -0.00004 0.00005 -0.00013 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00009 -0.00011 0.00009 0.00008 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00005 0.00006 -0.00011 -0.00001 0.00007 -0.00006 -0.00013 -0.00007 -0.00018 -0.00002 0.00019 -0.00010 -0.00010 -0.00008 -0.00005 -0.00005 -0.00003 -0.00018 -0.00018 -0.00016 0.00024 0.00014 0.00002 -0.00008 0.00022 -0.00010 0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00000 -0.00018 -0.00016 0.00009 0.00010 0.00013 0.00003 0.00008 0.00001 -0.00002 -0.00004 -0.00007 0.00008 0.00003 -0.00011 0.00006 0.00002 -0.00008 -0.00096 -0.00095 -0.00099 -0.00069 -0.00062 -0.00031 -0.00026 -0.00029 -0.00015 -0.00010 -0.00012 -0.00045 -0.00040 -0.00042 -0.00008 -0.00006 -0.00015 -0.00013 2.79755 2.64741 2.88446 2.09743 2.09735 2.08862 2.08492 2.08490 2.56092 2.08283 2.06468 2.06674 2.01113 1.87018 1.90813 1.90804 1.94032 1.94039 1.89637 1.92430 1.92928 1.92922 1.89517 1.89526 1.88968 2.13197 2.02277 2.12844 2.09239 2.12111 2.06969 -3.13724 -1.03263 1.04130 -3.13854 0.00360 3.14141 -1.04618 1.04575 1.05737 -3.13022 -1.03829 -1.05781 1.03779 3.12972 -3.14073 0.00056 0.00029 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.002820 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.216428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 3 3 3 4 4 5 5 2 4 3 6 7 8 9 10 5 11 12 13 1.4803 1.401 1.5264 1.1099 1.1099 1.1053 1.1033 1.1033 1.3552 1.1022 1.0926 1.0937 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 3 3 6 2 2 2 8 8 9 1 1 5 4 4 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 3 6 7 6 7 7 8 9 10 9 10 10 5 11 11 12 13 13 115.234 107.1534 109.3379 109.3319 111.1672 111.1704 108.6464 110.2529 110.5353 110.5353 108.5859 108.5923 108.2745 122.1483 115.8945 121.9572 119.8815 121.5293 118.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 4 4 4 2 2 1 1 1 6 6 6 7 7 7 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 2 2 2 4 4 3 3 3 3 3 3 3 3 3 5 5 5 3 6 7 5 11 8 9 10 8 9 10 8 9 10 12 13 12 -179.6961 -59.111 59.7185 -179.7855 0.2419 180.0074 -59.9267 59.9333 60.5914 -179.3426 -59.4826 -60.5822 59.4837 179.3438 -179.9458 0.0352 0.0251 -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 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.419747 0.000000 2.388902 1.513764 0.000000 1.356105 2.299850 3.616736 0.000000 2.386526 3.528605 4.732406 1.334763 0.000000 2.074170 1.097307 2.138499 2.589743 3.922357 0.000000 2.071406 1.097057 2.144665 2.573676 3.649609 1.786640 0.000000 3.345266 2.161462 1.093619 4.445575 5.625745 2.481506 2.488779 0.000000 2.649426 2.158268 1.094946 3.917078 4.816812 3.056418 2.496036 1.779522 0.000000 2.649431 2.158562 1.094988 3.923140 5.018560 2.489007 3.060952 1.779602 1.759123 0.000000 2.053893 2.431279 3.897832 1.082168 2.104299 2.284210 2.629027 4.536182 4.424976 4.227588 0.000000 3.358117 4.358755 5.676582 2.105008 1.084184 4.591382 4.373692 6.503661 5.826213 5.983229 2.439621 0.000000 2.677209 3.963064 4.916573 2.109401 1.084332 4.555016 4.113570 5.894411 4.780872 5.155668 3.072916 1.862207 0.000000 23.8754465 2.3723349 2.2543290 -0.98908 -0.71572 -0.66178 -0.56669 -0.52358 -0.46599 -0.43451 -0.40498 -0.36256 -0.34969 -0.33503 -0.32477 -0.29308 -0.26553 -0.19167 -0.00631 0.08203 0.09522 0.11035 0.13821 0.14289 0.16049 0.17416 0.18696 0.19021 0.19968 0.21977 0.25411 0.26262 0.27561 0.28811 0.31792 0.32537 0.35773 0.36855 0.39770 0.40737 0.46934 0.48504 0.57611 0.62968 0.77569 0.80181 0.86052 0.88196 0.91853 0.97227 0.98524 1.06864 1.08656 1.09251 1.15195 1.18023 1.23830 1.32510 1.73395 22.37827 22.50252 22.62757 22.68267 41.53327 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 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 -18.78149 -9.94764 -9.94268 -9.88566 -9.87655 -0.98908 -0.71572 -0.66178 -0.56669 -0.52358 -0.46599 -0.43451 -0.40498 -0.36256 -0.34969 -0.33503 -0.32477 -0.29308 -0.26553 -0.19167 -0.00631 0.08203 0.09522 0.11035 0.13821 0.14289 0.16049 0.17416 0.18696 0.19021 0.19968 0.21977 0.25411 0.26262 0.27561 0.28811 0.31792 0.32537 0.35773 0.36855 0.39770 0.40737 0.46934 0.48504 0.57611 0.62968 0.77569 0.80181 0.86052 0.88196 0.91853 0.97227 0.98524 1.06864 1.08656 1.09251 1.15195 1.18023 1.23830 1.32510 1.73395 22.37827 22.50252 22.62757 22.68267 41.53327 0.58054 -0.00001 -0.00002 0.00000 0.00000 -0.12297 0.00441 0.03654 -0.02077 0.03832 0.00059 0.00463 -0.00746 -0.02809 -0.01171 -0.00110 0.00628 0.02115 0.02782 0.00514 -0.00771 -0.05230 -0.01650 0.03211 0.00173 0.01711 0.00730 0.00104 0.00067 -0.00024 0.00788 0.01520 0.00134 0.00348 0.00003 0.00240 -0.00195 0.01305 -0.02258 -0.02729 0.00601 0.00735 0.01467 0.02484 -0.00152 0.00602 0.02030 0.01054 0.00194 0.00490 -0.00887 -0.00304 -0.01204 -0.00099 0.00316 0.00088 -0.00466 -0.01037 -0.03605 0.00174 0.14589 -0.00036 -0.00065 -0.00023 -0.00019 -1.73074 0.45924 -0.00001 -0.00004 0.00001 0.00001 -0.16341 0.00584 0.04913 -0.02798 0.05148 0.00089 0.00628 -0.00978 -0.03773 -0.01571 -0.00157 0.00843 0.02834 0.03731 0.00693 -0.01042 -0.07020 -0.02226 0.04231 0.00207 0.02274 0.01055 0.00092 0.00095 -0.00018 0.00985 0.02070 0.00224 0.00501 -0.00002 0.00365 -0.00239 0.01873 -0.03257 -0.03894 0.00886 0.01034 0.02140 0.03161 -0.00312 0.00977 0.02800 0.01592 0.00461 0.00776 -0.01283 -0.00661 -0.02028 -0.00228 0.00536 0.00115 -0.00803 -0.01677 -0.05809 0.00153 0.24653 0.00039 0.00030 -0.00007 -0.00016 1.88836 0.00908 0.00032 0.00056 -0.00002 -0.00003 0.46848 -0.01622 -0.14903 0.08572 -0.15482 -0.00465 -0.02000 0.02505 0.11297 0.04592 0.00605 -0.02510 -0.08480 -0.11168 -0.02122 0.03223 0.19995 0.06683 -0.09705 -0.00034 -0.05632 -0.04852 0.01011 -0.00431 -0.00359 -0.00791 -0.06407 -0.01816 -0.02274 0.00201 -0.01992 -0.00028 -0.08517 0.15195 0.16803 -0.04668 -0.04038 -0.10512 -0.03357 0.04563 -0.06724 -0.09529 -0.08557 -0.08141 -0.05333 0.07085 0.08864 0.16665 0.03372 -0.04676 -0.00303 0.06778 0.12406 0.41886 0.01518 -2.21838 -0.02088 -0.00943 0.00974 0.01535 -0.47635 -0.00780 -0.00003 -0.00132 -0.00036 -0.00036 0.38345 -0.02605 -0.13152 0.08214 -0.17154 0.01027 -0.01671 0.05103 0.15862 0.08534 0.00186 -0.03629 -0.10370 -0.14454 -0.02710 0.06051 0.74962 0.24229 -0.67704 -0.05868 -0.35055 0.08369 -0.14825 0.01489 0.05123 -0.34114 -0.25627 0.10346 0.04180 -0.03527 0.01820 0.14121 0.06562 -0.13121 0.00381 0.08595 -0.12580 0.04813 -1.34880 -0.30877 0.09471 -0.11298 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0.22558 -0.00535 -0.62000 0.27873 -0.14548 0.00340 0.01859 0.01207 0.00088 -0.00466 0.00012 0.00036 0.00055 0.00387 0.00061 -0.00270 0.00538 0.00210 0.03020 0.00175 0.01994 -0.04114 -0.02032 -0.08832 -0.00650 0.12355 0.04223 -0.12630 0.03480 -0.05068 0.00361 0.25703 -0.70993 0.19377 -0.04973 -0.73650 0.19169 1.53959 -1.10593 0.43952 0.91259 -0.23379 0.34873 0.07978 0.00001 0.41221 -0.51352 0.11993 -0.17489 -0.35410 -0.41889 -0.38486 -0.71782 -0.00574 -0.05825 -0.57758 0.11283 0.05036 -0.97152 0.41789 -0.33140 -1.04973 0.95586 1.72483 0.16998 -1.38105 -0.11796 0.05649 0.22470 -0.13530 0.12227 -0.03471 -0.09513 -0.13789 0.01262 0.00105 -0.00016 -0.00023 -0.00060 -0.00013 -0.00040 0.02405 -0.05104 0.06202 -0.02142 0.15188 0.16916 0.02560 -0.03719 0.01582 -0.07038 -0.07916 0.10400 -0.07178 -0.12816 0.03244 -0.01262 -0.01351 0.02051 -0.01575 0.07384 -0.05798 0.03070 -0.01486 0.04066 0.02765 0.05456 -0.06812 0.00319 -0.05484 0.01750 0.04063 0.13798 -0.03959 -0.12045 0.12384 0.05330 0.01169 0.03409 0.00945 -0.11226 -0.18513 -0.09561 -0.11475 -0.05973 -0.33157 0.09906 0.30906 0.67782 -0.04857 0.10774 0.08656 -0.41045 0.71852 0.44379 0.80747 0.33428 0.03903 0.01106 -0.00183 -0.00557 0.01729 0.00053 0.00052 0.00321 -0.00010 0.00211 -0.01291 -0.00198 0.01229 -0.01203 0.04291 0.07750 0.00494 -0.02464 0.06323 -0.04046 -0.04010 0.07210 -0.10086 -0.22063 0.06459 -0.04229 -0.20144 0.10523 -0.37767 0.03261 -0.98472 0.82506 -0.18435 0.48172 0.11599 0.43334 -0.75685 0.37840 -0.54816 0.29951 -0.13157 1.38421 0.21595 -0.94589 0.42481 -0.99874 0.13283 0.95539 2.88925 -0.61128 -1.97745 -0.62967 -0.15800 0.82578 0.55880 0.86746 -1.33125 -0.81376 -0.28451 -0.02537 -0.02557 0.93764 -1.70886 -1.38519 -3.04054 -1.21736 -0.17176 -0.02108 0.02641 0.01882 -0.09224 0.00008 -0.00001 -0.00028 -0.00008 -0.00041 0.00099 -0.03746 0.08128 -0.05985 -0.09595 0.03157 -0.03694 -0.15630 0.16462 0.01624 0.15852 -0.01781 0.05148 0.00953 0.01097 -0.00433 -0.07000 -0.01458 0.03010 -0.02828 -0.02317 0.07524 -0.00496 0.05462 0.01247 0.05152 0.11513 -0.00752 0.03306 0.02421 0.08082 0.04707 -0.05333 -0.03639 0.03821 0.14317 0.00671 0.00691 -0.13992 0.01278 -0.11997 -0.01357 -0.08760 0.04878 0.08474 0.07726 0.33593 0.57144 0.03742 0.03840 0.06450 -0.95616 -0.32731 -0.50659 -0.78287 -0.14770 0.02372 0.00059 0.00451 0.00927 -0.00644 -0.00114 -0.00110 -0.00008 0.00052 0.00199 0.01116 -0.01031 0.01697 -0.01957 -0.03340 0.01284 -0.02235 -0.09011 0.10170 -0.00460 0.10762 -0.00633 0.03732 -0.00460 0.02539 -0.05313 -0.61918 0.01215 0.24633 -0.46282 -0.75266 0.54494 -0.11240 0.50647 0.02926 0.37180 1.07534 0.03261 0.27426 0.14272 0.79892 0.28092 -0.56493 0.37335 0.61941 0.62145 -0.32096 -0.66827 -3.21769 0.25060 1.04416 0.81770 0.08883 -0.40171 -0.58914 0.06239 -0.92140 -0.80520 0.10441 -0.22993 0.07056 2.05004 0.00150 1.11224 2.71256 1.12100 -0.04435 0.03298 -0.05628 -0.06821 0.10238 -0.00007 -0.00018 -0.00034 -0.00004 -0.00038 0.00487 -0.03920 0.07269 -0.03752 -0.11137 -0.08803 -0.05340 -0.09857 -0.11870 -0.10013 -0.15431 0.09413 -0.05387 -0.04497 0.00002 0.00280 0.05803 0.04444 0.00484 -0.06442 -0.06534 -0.03093 -0.01283 -0.05197 -0.00866 -0.06978 0.09403 -0.03291 -0.00471 -0.01399 -0.05372 -0.10195 -0.00510 0.00077 0.04427 0.13805 0.07787 -0.04575 0.03310 0.01396 -0.18548 -0.05446 -0.02625 0.17999 0.18006 0.04408 0.23559 0.40715 0.13820 -0.14425 -0.01201 0.26863 -1.22159 0.31952 0.59509 0.10151 0.02814 0.00697 -0.00226 0.00607 0.00680 0.00129 0.00179 0.00126 -0.00013 0.00198 -0.01352 -0.00903 0.02259 -0.01257 -0.05558 -0.03607 -0.02539 -0.05154 -0.04744 -0.04579 -0.09678 0.05747 -0.06730 -0.08241 -0.00388 0.03434 0.38681 0.19916 0.07057 -0.79234 -0.82873 0.13257 -0.17253 -0.45194 -0.12940 -0.60094 1.28523 -0.42497 0.15585 -0.05863 -0.57879 -0.72601 0.18040 -0.29328 -0.25316 0.50443 0.72138 0.49474 2.98598 -0.07429 -1.16170 -0.47387 0.07573 -0.35474 -0.95658 -0.05878 -0.20280 -0.58158 -0.16375 0.19563 -0.00493 -0.79750 2.37988 -0.77109 -2.45240 -1.13080 -0.10234 -0.06347 0.04352 -0.03355 -0.11880 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13224 0.85947 0.94380 0.87400 0.98797 1.18050 1.30589 0.12503 0.35841 0.45093 1.17434 0.81423 0.74973 0.57635 0.79649 0.86061 0.96327 0.02261 0.11593 0.17158 1.17419 0.81434 0.72807 0.66926 0.88416 0.91320 0.93909 0.14278 0.18344 0.23639 1.17445 0.81424 0.78033 0.34010 0.84571 0.90478 0.82199 -0.03776 0.10259 0.22974 1.17433 0.81437 0.74580 0.55351 0.92164 0.93036 0.80712 0.15075 0.21659 0.28324 0.52136 0.28158 0.52083 0.27054 0.51254 0.27904 0.51225 0.25485 0.51212 0.25711 0.52500 0.28420 0.51437 0.25948 0.51252 0.26002 1.0705 1.6439 0.2699 1.9802 -28.6879 -30.5358 -32.9222 0.0869 -0.1292 -1.1980 2.0274 0.1795 -2.2069 0.0869 -0.1292 -1.1980 -6.8175 -1.7287 -1.8987 -3.5133 0.8251 1.1857 2.3334 -0.6846 -0.3011 1.8350 -612.5004 -81.6071 -52.6716 -0.3000 -3.5115 2.8680 -1.1374 1.3727 2.2438 -114.3342 -123.2527 -21.1363 -1.9336 -0.0757 -0.2968 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.480281 0.000000 2.419478 1.526387 0.000000 1.401000 2.433575 3.717439 0.000000 2.412441 3.709752 4.831826 1.355183 0.000000 2.123987 1.109936 2.187540 2.705299 3.997477 0.000000 2.123877 1.109891 2.187545 2.709660 3.998841 1.803208 0.000000 3.392759 2.172423 1.105250 4.576690 5.784658 2.535264 2.535228 0.000000 2.669443 2.174532 1.103293 3.996641 4.963945 3.103698 2.531475 1.793363 0.000000 2.669492 2.174522 1.103279 3.993669 4.962815 2.531436 3.103674 1.793425 1.788256 0.000000 2.127513 2.537321 4.026818 1.102180 2.152316 2.528957 2.539866 4.681647 4.450599 4.444391 0.000000 3.398228 4.555495 5.801293 2.122638 1.092581 4.711670 4.715261 6.695670 5.973890 5.971038 2.482913 0.000000 2.684629 4.142792 4.986051 2.140730 1.093665 4.561672 4.559376 6.031163 4.972582 4.974634 3.128807 1.879743 0.000000 23.0904381 2.2648473 2.1187511 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1066 LenP2D= 4103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 65 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.958610420286 -232.000629563145 -0.042019142859 -232.081229455919 -0.080599892774 -232.086131936706 -0.004902480788 -232.092626518973 -0.006494582266 -232.093023186428 -0.000396667455 -232.093027939164 -0.000004752736 -232.093028647801 -0.000000708637 -232.093025999059 0.000002648741 -232.093026023801 -0.000000024741 -232.093026021743 0.000000002057 -232.093026027557 -0.000000005814 -232.093026028311 -0.000000000754 -232.093026028324 -0.000000000013 -232.093026028326 -0.000000000002 -232.093026028 15 2.313285342872e+02 -8.902007680427e+02 2.523357568229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21152444e-01 6.46744039e-01 1.06195966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 0.002229902 -0.031804057 -0.003109086 0.029891103 0.009163691 0.003949536 0.001075989 -0.006983998 -0.001059310 -0.016136792 0.014007383 -0.003331941 -0.013537852 -0.010142380 0.004338628 -0.001610435 0.009053493 -0.005332580 -0.001856562 0.005457629 0.006705170 0.005211821 0.004223580 0.001306166 0.000210014 -0.003437995 0.005178471 0.001322912 -0.001448002 -0.006024041 -0.000803971 0.015458020 -0.003320902 -0.004605007 0.002921554 -0.002037672 -0.001391122 -0.006468919 0.002737561 0.031804057 0.009467109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -232.100115040338 -232.100140813637 -0.000025773298 -232.100140445386 0.000000368251 -232.100140957846 -0.000000512461 -232.100140960883 -0.000000003037 -232.100140968074 -0.000000007191 -232.100140968163 -0.000000000088 -232.100140968171 -0.000000000008 -232.100140968172 -0.000000000001 -232.100140968 9 2.309227297330e+02 -8.819991341465e+02 2.485596956894e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 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 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 -18.780449 -9.954092 -9.947366 -9.891906 -9.877770 -0.955178 -0.707625 -0.656204 -0.561960 -0.514775 -0.456623 -0.425292 -0.398011 -0.354866 -0.337953 -0.333371 -0.332318 -0.286842 -0.274586 -0.184417 -0.007954 0.058560 0.090135 0.098494 0.132954 0.137998 0.154450 0.166195 0.181473 0.186123 0.190817 0.214645 0.256184 0.261943 0.273982 0.287701 0.321224 0.325492 0.332164 0.352971 0.408374 0.410075 0.446721 0.477810 0.548667 0.608237 0.782320 0.790567 0.856099 0.874244 0.925801 0.971011 0.997238 1.055389 1.077697 1.080724 1.140815 1.189598 1.235670 1.294065 1.714714 22.361292 22.492769 22.614616 22.671763 41.522965 29.117092 15.959987 15.958973 15.956639 15.956592 2.538270 1.545603 1.630601 1.511488 1.503329 1.336766 1.018450 1.310135 1.137083 1.441857 1.233677 1.153017 1.381917 2.069766 1.700122 1.459002 1.939409 1.128627 1.260484 1.348699 1.073888 1.069678 1.137896 1.477926 1.191996 1.290770 0.867721 1.333198 1.028501 1.448561 1.072956 1.433346 2.126090 1.315709 2.391879 1.490393 1.481274 2.564712 1.321535 3.043821 2.318885 2.769397 2.545662 3.008246 3.052592 2.977112 2.822244 2.704804 2.449011 2.640815 2.571110 2.636033 2.550255 2.849898 2.716434 5.205320 57.392194 57.405021 57.382294 57.399478 105.846697 2.309227297330D+02 PT361S 2017-04-16T02:21:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.218231 -0.245165 -0.684913 0.023833 -0.597714 0.197059 0.208629 0.208426 0.232900 0.230770 0.190806 0.226141 0.227459 0.00000 -0.95518 -0.70762 -0.65620 -0.56196 -0.51477 -0.45662 -0.42529 -0.39801 -0.35487 -0.33795 -0.33337 -0.33232 -0.28684 -0.27459 -0.18442 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-0.04774 -0.91092 -3.05822 0.13411 0.94229 -0.01568 0.67787 -0.51847 -0.66079 0.34508 -1.00526 -0.35152 -0.00285 0.00909 -0.11882 1.86661 1.12671 0.69606 2.59096 1.09705 -0.04118 0.04426 -0.05804 -0.06716 0.10176 -0.00006 -0.00022 -0.00038 -0.00007 -0.00035 0.00539 -0.03693 0.07345 0.03335 -0.12012 -0.08486 -0.00096 -0.10014 -0.15658 -0.03899 0.00504 -0.17981 -0.00096 -0.06204 0.00000 0.00000 0.05525 0.04290 0.01903 -0.03161 -0.09504 -0.02681 0.00002 0.05165 -0.00143 -0.05902 0.10243 0.00594 -0.00002 0.00009 -0.04029 -0.10110 0.00664 -0.00005 0.01445 0.18186 -0.01132 0.02319 0.03628 0.00528 -0.19306 0.00133 -0.08426 0.19729 0.17743 -0.12224 0.41737 0.24582 -0.00667 0.00889 -0.15905 0.65536 -0.85181 0.52475 0.74468 0.07764 0.02887 0.00933 -0.00159 0.00348 0.00610 0.00137 0.00204 0.00153 0.00009 0.00190 -0.01445 -0.00957 0.01974 0.00958 -0.06407 -0.03357 -0.00042 -0.05484 -0.07045 -0.01687 0.00337 -0.11312 -0.00132 -0.10797 -0.00016 0.00023 0.35990 0.17654 0.14668 -0.40827 -1.05750 0.17408 -0.00220 0.37975 -0.00885 -0.52747 1.29275 0.27349 -0.00409 0.00188 -0.38166 -0.59256 0.42439 -0.00760 0.59451 0.54734 -0.02804 0.79904 2.93791 -0.01823 -1.10533 0.01162 -0.42115 -0.29918 -0.89349 0.23268 -0.55023 -0.46820 0.00950 -0.01182 0.21017 -1.47004 1.42541 -1.11782 -2.65214 -1.08423 -0.11112 -0.07538 0.03644 -0.02646 -0.11824 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13236 0.85938 0.94828 0.89915 0.95934 1.15542 1.30762 0.15055 0.37108 0.47231 1.17444 0.81424 0.74943 0.60200 0.76009 0.85211 0.96182 0.02463 0.11884 0.18110 1.17422 0.81436 0.72730 0.67897 0.87945 0.90188 0.93708 0.14573 0.17374 0.23906 1.17455 0.81431 0.78145 0.36881 0.82088 0.90599 0.79936 -0.05320 0.09753 0.24942 1.17434 0.81441 0.74377 0.56901 0.91218 0.93074 0.80129 0.15217 0.19244 0.30650 0.51518 0.28048 0.51519 0.28011 0.50785 0.28728 0.50833 0.25868 0.50833 0.25874 0.51457 0.28996 0.51066 0.26939 0.50805 0.26525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.255499 -0.238699 -0.671798 0.040905 -0.596869 0.204340 0.204708 0.204872 0.232989 0.232930 0.195470 0.219954 0.226698 0.00000 5.03316484e-01 6.97985912e-01 -1.10334590e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2793 1.7741 -0.0280 2.1874 -28.3456 -29.8201 -33.4207 0.1138 0.0931 0.0338 2.1832 0.7087 -2.8919 0.1138 0.0931 0.0338 -5.6294 -2.4255 -5.9940 -4.0155 0.1180 -1.7468 3.8169 -0.9019 -1.7995 0.1711 -641.0889 -87.8051 -48.7283 -0.8553 -0.6454 1.1774 0.1425 0.2018 0.1349 -120.3220 -131.3942 -22.0247 -0.2490 -0.4795 -1.8397 0 -232.100141 4.107E-9 2.553E-5 1.6231617,0.5268842,-2.1500459,0.0846313,0.0692181,0.02513 C01 [X(C4H8O1)] 0.5033165 0.6979859 -0.0110335 @ -0.000094103 0.000005327 -0.000006604 0.000068170 0.000054260 -0.000001017 -0.000005017 -0.000005695 0.000002903 0.000072513 -0.000043401 0.000011643 0.000003172 0.000020470 -0.000001070 -0.000011792 -0.000009999 0.000004161 -0.000014763 -0.000013721 -0.000000970 0.000000581 -0.000006630 -0.000002054 0.000004112 -0.000006671 -0.000005341 0.000001272 -0.000004438 0.000000872 -0.000009250 0.000008899 -0.000000657 -0.000004368 -0.000000864 0.000000463 -0.000010527 0.000002463 -0.000002329 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000008023 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1300.inp" -scrdir="/scratch/" chk=000008023-Freq.chk nprocshared=12 mem=21GB #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 000008023 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000094 0.000026 0.016973 0.004732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398709e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 170.4165817220 66 152 66 20 20 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.480281 0.000000 2.419478 1.526386 0.000000 1.401000 2.433575 3.717438 0.000000 2.412441 3.709753 4.831826 1.355183 0.000000 2.123987 1.109936 2.187540 2.705298 3.997477 0.000000 2.123877 1.109891 2.187545 2.709660 3.998842 1.803208 0.000000 3.392759 2.172423 1.105250 4.576690 5.784658 2.535264 2.535228 0.000000 2.669443 2.174532 1.103293 3.996641 4.963945 3.103699 2.531475 1.793363 0.000000 2.669492 2.174521 1.103279 3.993668 4.962815 2.531436 3.103673 1.793424 1.788256 0.000000 2.127513 2.537321 4.026817 1.102180 2.152316 2.528956 2.539866 4.681646 4.450598 4.444391 0.000000 3.398228 4.555495 5.801293 2.122638 1.092581 4.711669 4.715261 6.695669 5.973890 5.971037 2.482913 0.000000 2.684629 4.142792 4.986051 2.140730 1.093665 4.561672 4.559377 6.031164 4.972582 4.974634 3.128807 1.879743 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3/rA:13OCCC3C3HHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;;;; 23.0904439 2.2648475 2.1187513 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= 1081 NPrTT= 5382 LenC2= 1066 LenP2D= 4103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 65 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.970299984313 -232.005382753751 -0.035082769438 -232.083938315285 -0.078555561534 -232.090418277632 -0.006479962347 -232.099429433340 -0.009011155708 -232.100076370319 -0.000646936979 -232.100090237824 -0.000013867505 -232.100091299595 -0.000001061772 -232.100141440275 -0.000050140680 -232.100141452424 -0.000000012148 -232.100141457816 -0.000000005392 -232.100141465461 -0.000000007645 -232.100141466821 -0.000000001361 -232.100141466829 -0.000000000008 -232.100141466829 0.000000000001 -232.100141467 15 2.309227285774e+02 -8.819991514563e+02 2.485596996901e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364586. IVT= 32944 IEndB= 32944 NGot= 2818572288 MDV= 2816093979 LenX= 2816093979 LenY= 2816089182 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3338967. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.19D-15 2.38D-09 XBig12= 1.05D+02 8.41D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.19D-15 2.38D-09 XBig12= 3.34D+01 1.81D+00. 39 vectors produced by pass 2 Test12= 2.19D-15 2.38D-09 XBig12= 1.27D-01 8.44D-02. 39 vectors produced by pass 3 Test12= 2.19D-15 2.38D-09 XBig12= 2.35D-05 1.13D-03. 14 vectors produced by pass 4 Test12= 2.19D-15 2.38D-09 XBig12= 7.88D-10 4.24D-06. 2 vectors produced by pass 5 Test12= 2.19D-15 2.38D-09 XBig12= 2.52D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 172 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.590 5.939 42.457 0.005 -0.032 30.929 113.789 16.097 67.901 -0.003 -0.074 45.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101.200S 2017-04-16T02:21:58.000+02:00 -18.78045 -9.95409 -9.94737 -9.89191 -9.87777 -0.95518 -0.70762 -0.65620 -0.56196 -0.51478 -0.45662 -0.42529 -0.39801 -0.35487 -0.33795 -0.33337 -0.33232 -0.28684 -0.27459 -0.18442 -0.00795 0.05856 0.09014 0.09849 0.13295 0.13800 0.15445 0.16619 0.18147 0.18612 0.19082 0.21464 0.25618 0.26194 0.27398 0.28770 0.32122 0.32549 0.33216 0.35297 0.40837 0.41007 0.44672 0.47781 0.54867 0.60824 0.78232 0.79057 0.85610 0.87424 0.92580 0.97101 0.99724 1.05539 1.07770 1.08072 1.14082 1.18960 1.23567 1.29407 1.71471 22.36129 22.49277 22.61462 22.67176 41.52297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.255498 -0.238702 -0.671797 0.040905 -0.596870 0.204338 0.204710 0.204872 0.232989 0.232930 0.195469 0.219954 0.226698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.255498 0.170347 -0.001006 0.236374 -0.150217 0.00000 5.04500550e-01 6.97220423e-01 -4.69335796e-04 7.25904625e+01 5.93882545e+00 4.24565293e+01 4.80146543e-03 -3.23008174e-02 3.09289236e+01 -1.9160 -0.0006 -0.0003 0.0007 7.7604 29.1476 56.4979 89.1257 195.3391 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 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 54.8867 88.7528 195.3379 239.8481 414.9326 471.4504 671.0120 797.4249 814.9360 854.4493 943.6215 965.3475 1057.6233 1109.3035 1133.1928 1159.4193 1259.5964 1309.5731 1358.6525 1396.7781 1408.0564 1459.5690 1476.9567 1489.3097 1654.7583 2952.0676 2998.0335 3009.5630 3074.4579 3095.3310 3107.0116 3126.2478 3239.1512 1.6685 4.3386 2.7510 1.1338 2.9215 2.7915 1.4693 2.2657 1.0891 1.4405 1.0989 1.9663 3.2444 2.3151 1.4264 3.0455 1.1463 1.1634 1.2670 1.2144 1.2334 1.0397 1.0580 1.0749 4.5786 1.0554 1.0362 1.1078 1.0869 1.0988 1.1013 1.0674 1.1159 0.0030 0.0201 0.0618 0.0384 0.2964 0.3656 0.3898 0.8489 0.4261 0.6196 0.5765 1.0796 2.1382 1.6785 1.0792 2.4121 1.0715 1.1756 1.3779 1.3960 1.4408 1.3050 1.3598 1.4047 7.3868 5.4192 5.4875 5.9118 6.0530 6.2029 6.2638 6.1465 6.8984 0.2334 5.2900 0.6647 0.5849 3.2284 2.3319 7.7462 1.5411 5.9066 85.2997 48.3512 17.9484 83.6260 72.9828 5.1007 177.2446 0.2448 1.5254 40.8604 26.1040 11.1005 11.0458 11.6197 6.8143 149.9149 66.3385 21.0887 47.5488 32.8150 35.5725 37.6194 0.4688 13.8405 8 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 0.10 -0.01 0.16 0.25 0.01 -0.16 0.25 0.00 0.00 0.08 -0.01 -0.18 -0.18 0.01 0.18 -0.18 0.00 0.00 -0.59 0.00 0.00 -0.12 0.00 0.00 0.52 0.00 0.00 0.39 0.00 0.00 0.05 0.00 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