Gaussian 09 GINC-KIMIK2075 CBGUSER 000181977 EM64L-G09RevD.01 18-Sep-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 160.08319999999998 -2 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29023.inp" -scrdir="/scratch/" chk=000181977.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 11 12 6 7 11 8 12 9 13 10 14 10 15 16 1.2471 1.2471 1.2471 1.2471 1.398 1.4066 1.5479 1.4066 1.5479 1.3971 1.0874 1.3971 1.0874 1.3984 1.0815 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 3 5 5 4 6 6 119.1599 126.9394 113.9007 119.1598 126.9397 113.9005 121.4709 118.8026 119.7266 121.471 118.8024 119.7267 119.3693 120.1575 120.4732 119.3692 120.1575 120.4733 126.8327 116.3493 116.3539 126.8361 116.3547 116.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 6 6 14 14 7 7 15 15 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 8 12 8 12 9 13 9 13 1 3 1 3 10 14 10 14 2 4 2 4 10 15 10 15 9 16 9 16 8 16 8 16 -0.0018 179.9982 179.9966 -0.0035 0.0005 179.9993 -179.998 0.0007 -93.6621 93.613 86.3363 -86.3885 0.0019 -179.9989 -179.9981 0.0012 -93.6096 93.5731 86.3904 -86.4269 0.0007 -179.9992 -179.9981 0.0021 -0.0007 179.9997 -179.9999 0.0005 -0.0006 179.999 179.9992 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3059 LenP2D= 11142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.71D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00459 0.01508 0.01688 0.01791 0.02051 0.02065 0.02069 0.02096 0.02122 0.02283 0.10183 0.10618 0.13272 0.14542 0.15999 0.16013 0.16084 0.19192 0.20820 0.22015 0.24389 0.24403 0.24993 0.25099 0.25493 0.27850 0.30408 0.33588 0.35121 0.35394 0.35816 0.41131 0.41646 0.44672 0.45210 0.45466 0.47167 0.56668 0.73828 0.84313 0.84329 RFO step: Lambda=-4.82757141D-07. 1 2 3 0.00150969 0.00000114 0.00000000 0.00000099 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.47607 2.47620 2.45163 2.45160 2.71540 2.69725 2.93164 2.69721 2.93178 2.67158 2.07401 2.67160 2.07400 2.68061 2.08133 2.08133 2.06323 2.21750 1.99946 2.06327 2.21719 1.99974 2.14364 2.02941 2.10999 2.14365 2.02922 2.11017 2.07602 2.09980 2.10737 2.07597 2.09984 2.10737 2.22617 2.01330 2.03778 2.22600 2.01329 2.03797 0.03883 -3.01489 -3.01483 0.21463 -0.02823 3.09475 3.03623 -0.12397 -2.43158 0.81786 0.79519 -2.23855 -0.02820 3.09475 3.03629 -0.12395 -2.43439 0.81497 0.79233 -2.24149 0.00439 -3.13541 -3.11776 0.02563 0.00436 -3.13541 -3.11775 0.02567 0.00791 -3.13551 -3.13549 0.00427 -0.00010 -0.00012 0.00015 0.00015 -0.00002 -0.00014 -0.00012 -0.00015 -0.00014 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00007 0.00005 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00011 0.00005 0.00007 -0.00013 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00005 -0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00002 0.00007 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00011 0.00016 0.00016 0.00020 -0.00009 -0.00007 -0.00013 -0.00012 -0.00035 -0.00036 -0.00030 -0.00032 -0.00009 -0.00008 -0.00013 -0.00012 -0.00029 -0.00033 -0.00025 -0.00028 0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00006 0.00006 0.00011 -0.00019 -0.00022 0.00037 0.00035 0.00014 -0.00046 -0.00093 -0.00049 -0.00104 -0.00015 0.00016 -0.00016 0.00017 -0.00007 0.00014 0.00014 0.00000 -0.00054 0.00050 0.00004 -0.00046 0.00040 -0.00003 -0.00024 0.00027 -0.00004 -0.00022 0.00026 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00005 -0.00022 0.00084 -0.00073 -0.00004 0.00075 -0.00083 0.00053 0.00085 0.00097 0.00129 -0.00020 -0.00015 -0.00064 -0.00058 -0.00182 -0.00084 -0.00137 -0.00039 -0.00029 -0.00023 -0.00062 -0.00055 0.00007 0.00112 0.00040 0.00144 -0.00038 -0.00079 -0.00044 -0.00084 -0.00029 -0.00075 -0.00036 -0.00082 0.00062 0.00109 0.00103 0.00149 -0.00018 -0.00022 0.00036 0.00034 0.00013 -0.00044 -0.00086 -0.00047 -0.00097 -0.00012 0.00016 -0.00014 0.00017 -0.00005 0.00015 0.00014 0.00001 -0.00058 0.00054 0.00005 -0.00051 0.00043 -0.00005 -0.00027 0.00032 -0.00006 -0.00025 0.00031 0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00006 -0.00018 0.00086 -0.00078 -0.00001 0.00077 -0.00088 0.00065 0.00101 0.00113 0.00150 -0.00029 -0.00022 -0.00077 -0.00070 -0.00217 -0.00120 -0.00168 -0.00071 -0.00038 -0.00030 -0.00075 -0.00067 -0.00022 0.00079 0.00015 0.00116 -0.00035 -0.00081 -0.00042 -0.00088 -0.00026 -0.00078 -0.00034 -0.00086 0.00062 0.00114 0.00108 0.00160 2.47589 2.47598 2.45200 2.45194 2.71553 2.69681 2.93078 2.69674 2.93082 2.67146 2.07417 2.67147 2.07417 2.68055 2.08148 2.08147 2.06324 2.21692 2.00000 2.06332 2.21668 2.00017 2.14359 2.02914 2.11031 2.14359 2.02896 2.11048 2.07603 2.09985 2.10730 2.07599 2.09989 2.10731 2.22599 2.01416 2.03700 2.22600 2.01406 2.03709 0.03948 -3.01388 -3.01370 0.21613 -0.02852 3.09453 3.03546 -0.12467 -2.43375 0.81666 0.79351 -2.23926 -0.02858 3.09444 3.03554 -0.12462 -2.43461 0.81576 0.79248 -2.24033 0.00403 -3.13622 -3.11818 0.02475 0.00409 -3.13619 -3.11809 0.02481 0.00854 -3.13437 -3.13440 0.00588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000056 0.004942 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.613610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 11 12 6 7 11 8 12 9 13 10 14 10 15 16 1.3103 1.3103 1.2973 1.2973 1.4369 1.4273 1.5514 1.4273 1.5514 1.4137 1.0975 1.4138 1.0975 1.4185 1.1014 1.1014 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 3 5 5 4 6 6 118.2144 127.0536 114.5606 118.2166 127.0358 114.5765 122.8213 116.2765 120.8935 122.8219 116.2655 120.9038 118.9472 120.3095 120.7433 118.9445 120.3121 120.7433 127.5502 115.3538 116.7564 127.5406 115.3532 116.7672 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 6 6 14 14 7 7 15 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 8 12 8 12 9 13 9 13 1 3 1 3 10 14 10 14 2 4 2 4 10 15 10 15 9 16 9 16 8 16 8 2.2249 -172.7407 -172.737 12.2974 -1.6174 177.3163 173.9631 -7.1032 -139.3195 46.8597 45.5612 -128.2596 -1.6157 177.3158 173.9665 -7.102 -139.4805 46.6944 45.3972 -128.4279 0.2514 -179.6456 -178.6344 1.4686 0.2496 -179.6459 -178.6337 1.4708 0.4534 -179.6517 -179.6501 -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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 4.612428 0.000000 2.230542 4.036449 0.000000 4.036621 2.230577 4.611240 0.000000 2.380112 3.362771 2.380158 3.362562 0.000000 3.363036 2.380178 3.362770 2.380202 1.398017 0.000000 3.139278 4.586286 3.139745 4.586193 1.406626 2.418551 0.000000 4.586396 3.139776 4.586302 3.140093 2.418549 1.406625 2.768769 0.000000 4.433164 5.030038 4.433583 5.030151 2.445875 2.817325 1.397076 2.413237 0.000000 5.029868 4.433593 5.030050 4.433880 2.817324 2.445876 2.413238 1.397077 1.398417 0.000000 1.247122 3.835122 1.247105 3.834615 1.547906 2.636562 2.477682 3.893707 3.798685 4.357380 0.000000 3.835766 1.247116 3.835108 1.247114 2.636567 1.547907 3.893712 2.477680 4.357381 3.798684 3.258513 0.000000 3.101382 5.438504 3.102113 5.438312 2.152874 3.397936 1.087389 3.856143 2.154258 3.399104 2.599108 4.781615 0.000000 5.438739 3.102154 5.438523 3.102652 3.397932 2.152870 3.856142 1.087388 3.399104 2.154259 4.781608 2.599099 4.943503 0.000000 5.194770 6.087994 5.195324 6.088124 3.422243 3.898753 2.153963 3.398320 1.081490 2.158506 4.630920 5.438430 2.479605 4.299323 0.000000 6.087815 5.195342 6.088018 5.195729 3.898755 3.422244 3.398323 2.153964 2.158509 1.081492 5.438431 4.630919 4.299325 2.479607 2.495344 0.000000 1.0413984 1.0338912 0.6201431 -9.67018 -9.64265 -9.64230 -9.63129 -9.63127 -9.61943 -9.61909 -0.64875 -0.64678 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13241 0.85938 0.95826 0.83091 1.16738 1.14166 1.11012 0.44425 0.44152 0.30654 1.13241 0.85938 0.95826 0.83090 1.16740 1.14164 1.11011 0.44419 0.44157 0.30655 1.13241 0.85938 0.95826 0.83090 1.16728 1.14181 1.11007 0.44411 0.44168 0.30648 1.13241 0.85938 0.95827 0.83090 1.16734 1.14177 1.11004 0.44411 0.44171 0.30647 1.17442 0.81379 0.76450 0.45303 0.92877 0.92299 0.73085 -0.00302 -0.13314 0.20001 1.17442 0.81379 0.76450 0.45304 0.92878 0.92299 0.73085 -0.00316 -0.13295 0.20002 1.17437 0.81403 0.75394 0.49490 0.92179 0.92815 0.77726 0.00833 0.24178 0.28530 1.17437 0.81403 0.75394 0.49492 0.92181 0.92813 0.77726 0.00832 0.24178 0.28534 1.17436 0.81419 0.74907 0.46773 0.91623 0.91668 0.80149 0.13142 0.02017 0.30501 1.17436 0.81419 0.74907 0.46774 0.91623 0.91668 0.80148 0.13146 0.02014 0.30501 1.17448 0.81395 0.79291 0.22196 0.82973 0.81153 0.86753 0.21961 0.22157 0.10572 1.17448 0.81396 0.79290 0.22198 0.82980 0.81146 0.86753 0.21957 0.22163 0.10574 0.52500 0.25632 0.52501 0.25635 0.52980 0.29659 0.52980 0.29660 -10.2739 -0.0007 -0.0009 10.2739 -100.8620 -109.7799 -91.6952 0.0010 -0.0002 -0.0018 -0.0830 -9.0008 9.0838 0.0010 -0.0002 -0.0018 -5.0796 -0.0121 -0.0153 -65.2178 0.0095 -0.0021 -13.4415 0.0003 -0.0109 0.0142 -1258.4458 -1258.8426 -283.9819 0.0280 -0.0039 -0.0037 -0.0115 -0.0168 0.1181 -490.2744 -293.9515 -302.7168 0.0557 -0.0100 0.0053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.568204 0.000000 2.339224 4.194009 0.000000 4.190037 2.339171 3.483245 0.000000 2.421651 3.694786 2.429407 3.137186 0.000000 3.694142 2.421763 3.138131 2.429596 1.436927 0.000000 2.873273 4.838856 3.512196 4.458574 1.427322 2.457902 0.000000 4.838428 2.872573 4.458970 3.513499 2.457912 1.427303 2.786991 0.000000 4.265831 5.090783 4.747557 5.135602 2.494667 2.874210 1.413741 2.439670 0.000000 5.090855 4.265303 5.135149 4.748770 2.874255 2.494666 2.439694 1.413752 1.418517 0.000000 1.310281 4.392380 1.297349 3.364008 1.551359 2.675430 2.506937 3.935157 3.846190 4.413014 0.000000 4.390858 1.310348 3.366019 1.297330 2.675290 1.551433 3.935115 2.507205 4.413084 3.846429 3.316792 0.000000 2.517233 5.786746 3.665238 5.176509 2.151465 3.432552 1.097520 3.883828 2.190101 3.444014 2.597511 4.813534 0.000000 5.786013 2.515624 5.177187 3.666932 3.432470 2.151319 3.883818 1.097516 3.444060 2.190217 4.813518 2.597684 4.980389 0.000000 4.917009 6.166690 5.629639 6.209757 3.485553 3.975471 2.187089 3.446011 1.101393 2.196037 4.690497 5.513438 2.533228 4.369321 0.000000 6.166774 4.916216 6.209271 5.631265 3.975515 3.485566 3.446024 2.187127 2.196036 1.101392 5.513364 4.690814 4.369229 2.533451 2.544568 0.000000 1.0545302 1.0151682 0.5768334 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3051 LenP2D= 11086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.65D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -606.988624028088 -607.030227008355 -0.041602980268 -607.155793217808 -0.125566209452 -605.430695568890 1.725097648917 -607.349479110531 -1.918783541641 -607.393187058488 -0.043707947957 -607.394440837102 -0.001253778613 -607.394963531751 -0.000522694649 -607.395017328794 -0.000053797043 -607.395019836999 -0.000002508205 -607.394939140394 0.000080696605 -607.394937916140 0.000001224254 -607.394939490824 -0.000001574684 -607.394939478214 0.000000012611 -607.394939521394 -0.000000043181 -607.394939523755 -0.000000002361 -607.394939523962 -0.000000000207 -607.394939523995 -0.000000000033 -607.394939524001 -0.000000000005 -607.394939524 19 6.057465910188e+02 -2.722073354464e+03 8.744747230323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04204942e+00 -2.86659603e-04 -3.60193644e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 0.021524695 0.019017050 0.069792073 0.021505513 -0.019040456 -0.069782734 0.021578689 0.018936553 -0.069811378 0.021534154 -0.018967085 0.069793586 0.013599694 0.020884778 -0.000003031 0.013547167 -0.020953682 0.000003841 -0.003071697 0.003477161 -0.000000272 -0.003078480 -0.003467091 -0.000000114 -0.005069161 0.005792777 -0.000004312 -0.005075479 -0.005796361 0.000003693 -0.037423620 -0.032854761 0.000018088 -0.037319023 0.032971619 -0.000008932 0.000817310 0.007639133 -0.000000639 0.000812959 -0.007642672 0.000000697 -0.011940647 0.006724851 -0.000002267 -0.011942074 -0.006721813 0.000001701 0.069811378 0.024850328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.418544096271 -607.418581515913 -0.000037419642 -607.418578623286 0.000002892627 -607.418582077174 -0.000003453888 -607.418582132670 -0.000000055496 -607.418582194204 -0.000000061534 -607.418582197508 -0.000000003304 -607.418582197661 -0.000000000153 -607.418582197701 -0.000000000040 -607.418582197711 -0.000000000010 -607.418582197708 0.000000000003 -607.418582198 11 6.046611753666e+02 -2.701156189859e+03 8.646744465777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.400005 -18.399985 -18.399800 -18.399780 -9.679505 -9.679487 -9.655215 -9.654925 -9.639047 -9.639016 -9.634791 -9.634559 -0.617815 -0.614783 -0.535488 -0.534949 -0.505483 -0.409442 -0.408256 -0.292123 -0.275771 -0.218240 -0.178667 -0.147067 -0.134532 -0.109307 -0.086360 -0.070097 -0.068629 -0.043604 -0.039552 -0.031393 -0.025724 -0.017259 -0.013274 0.040390 0.048651 0.105284 0.108826 0.114124 0.120635 0.129545 0.134714 0.219899 0.226642 0.311567 0.316768 0.341881 0.360412 0.375928 0.384267 0.410502 0.445934 0.447985 0.457066 0.483987 0.519993 0.523376 0.536678 0.540387 0.550010 0.562629 0.591173 0.592222 0.597885 0.606593 0.616128 0.626578 0.637744 0.647267 0.664144 0.675285 0.681664 0.701626 0.706537 0.710047 0.721095 0.726508 0.752555 0.759705 0.811045 0.829327 0.853627 0.868679 0.871199 0.899503 0.939678 0.943048 0.943375 0.963839 0.972129 1.005404 1.055643 1.075627 1.079547 1.130775 1.145580 1.150882 1.152362 1.171560 1.181345 1.191777 1.224963 1.230990 1.274787 1.284379 1.307020 1.373379 1.439255 1.483040 1.552339 1.712852 1.879019 1.888373 2.008352 2.034782 22.539421 22.792093 22.826902 22.834922 22.840414 22.937837 22.965736 23.053126 41.836704 41.838303 41.908557 41.908944 29.119333 29.119332 29.119893 29.119896 15.958360 15.959859 15.956926 15.956945 15.953994 15.956459 15.956000 15.954458 2.462408 2.510996 2.811059 2.822460 1.519161 1.656732 1.625285 1.575520 1.498919 1.167629 1.669398 1.587853 1.399706 1.259553 1.949908 1.961245 1.047475 1.875135 1.698586 1.899135 1.974849 1.724706 1.928700 1.202861 1.391162 2.316014 2.357615 2.227526 2.267451 2.390439 2.419644 1.585864 1.446038 2.090458 2.273861 1.285189 1.125571 1.424529 1.648122 1.265835 1.492300 1.093498 1.760120 1.417650 1.569260 1.347804 1.384999 1.982881 1.595015 1.716620 1.780863 2.029114 1.224939 1.568464 1.377167 1.570694 1.491935 2.152219 2.709978 1.931601 1.990219 1.688169 2.198671 1.779116 2.199735 2.169891 2.446707 2.841839 2.220289 2.844012 2.524528 3.397872 2.023352 2.819269 2.526100 2.571931 2.786888 2.726560 2.570158 2.634472 2.519579 2.729607 2.599893 2.846163 2.774134 2.802475 2.835326 2.703281 2.755906 2.803680 2.793299 2.707344 2.864348 2.981726 2.973342 2.596122 2.647038 3.158437 2.744486 2.920918 5.013013 4.985651 5.299535 5.308943 57.415052 57.407131 57.389919 57.404882 57.394483 57.394986 57.398733 57.384580 105.852195 105.853206 105.841677 105.839674 6.046611753666D+02 PT2102.500S 2017-09-18T21:21:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C H H H H -0.392424 -0.392400 -0.392386 -0.392388 0.147796 0.147733 -0.399839 -0.399889 -0.296339 -0.296352 -0.058985 -0.059050 0.218681 0.218645 0.173602 0.173594 -2.00000 -9.67949 -9.65522 -9.65492 -9.63905 -9.63902 -9.63479 -9.63456 -0.61782 -0.61478 -0.53549 -0.53495 -0.50548 -0.40944 -0.40826 -0.29212 -0.27577 -0.21824 -0.17867 -0.14707 -0.13453 -0.10931 -0.08636 -0.07010 -0.06863 -0.04360 -0.03955 -0.03139 -0.02572 -0.01726 -0.01327 0.04039 0.04865 0.10528 0.10883 0.11412 0.12063 0.12955 0.13471 0.21990 0.22664 0.31157 0.31677 0.34188 0.36041 0.37593 0.38427 0.41050 0.44593 0.44798 0.45707 0.48399 0.51999 0.52338 0.53668 0.54039 0.55001 0.56263 0.59117 0.59222 0.59788 0.60659 0.61613 0.62658 0.63774 0.64727 0.66414 0.67529 0.68166 0.70163 0.70654 0.71005 0.72110 0.72651 0.75256 0.75971 0.81105 0.82933 0.85363 0.86868 0.87120 0.89950 0.93968 0.94305 0.94337 0.96384 0.97213 1.00540 1.05564 1.07563 1.07955 1.13077 1.14558 1.15088 1.15236 1.17156 1.18134 1.19178 1.22496 1.23099 1.27479 1.28438 1.30702 1.37338 1.43925 1.48304 1.55234 1.71285 1.87902 1.88837 2.00835 2.03478 22.53942 22.79209 22.82690 22.83492 22.84041 22.93784 22.96574 23.05313 41.83670 41.83830 41.90856 41.90894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.90785 0.90461 0.79349 0.12853 0.01078 0.30403 1.17441 0.81421 0.74825 0.49185 0.90785 0.90460 0.79354 0.12859 0.01068 0.30407 1.17464 0.81402 0.79119 0.25487 0.82427 0.81119 0.80080 0.19433 0.18957 0.14059 1.17464 0.81402 0.79119 0.25478 0.82439 0.81135 0.80050 0.19425 0.18940 0.14096 0.51492 0.24777 0.51489 0.24764 0.52087 0.31581 0.52087 0.31580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C H H H H -0.459109 -0.459244 -0.404821 -0.404709 0.144749 0.144123 -0.407693 -0.407766 -0.277996 -0.278037 0.004538 0.004540 0.237311 0.237465 0.163321 0.163328 -2.00000 -4.21499907e+00 1.12768550e-03 -9.18744607e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7135 0.0029 -0.0023 10.7135 -104.0836 -117.1151 -85.7410 -0.0074 -0.0081 -7.1455 -1.7704 -14.8019 16.5722 -0.0074 -0.0081 -7.1455 -20.0937 0.1468 -0.0319 -63.0456 -0.0080 -0.0277 -5.0171 -0.0528 0.0012 -1.5859 -1353.6947 -1484.6138 -218.0043 -0.0316 -0.1337 0.0045 -149.6795 -0.1110 -66.4905 -500.6615 -284.9631 -288.5055 -0.0868 -0.0437 -0.0886 0 -607.4185822 2.77E-9 9.095E-5 -1.3162306,-11.0048261,12.3210568,-0.0055323,-0.0060434,-5.312476 C01 [X(C8H4O4)] -4.1409746 0.0009458 -0.0004623 @ 0.000004650 -0.000041476 -0.000098121 -0.000004542 0.000069081 0.000094527 0.000045604 -0.000032339 -0.000152769 0.000040646 0.000052515 0.000151379 -0.000051966 0.000149065 -0.000044417 -0.000023368 -0.000130455 0.000042724 0.000058375 -0.000091475 -0.000015094 0.000075144 0.000083951 0.000015388 0.000056867 -0.000012929 -0.000017091 0.000063373 0.000012215 0.000017736 -0.000126252 -0.000018794 0.000315579 -0.000147401 -0.000036415 -0.000309160 0.000021869 0.000020078 0.000000310 0.000018166 -0.000022302 -0.000000653 -0.000016466 0.000003741 0.000031988 -0.000014701 -0.000004461 -0.000032326 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000181977 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 -2 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30206.inp" -scrdir="/scratch/" chk=000181977-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000314 0.000091 0.009174 0.003080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.4019712609 128 304 128 43 43 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.568204 0.000000 2.339225 4.194009 0.000000 4.190038 2.339171 3.483245 0.000000 2.421651 3.694786 2.429407 3.137187 0.000000 3.694143 2.421763 3.138131 2.429596 1.436927 0.000000 2.873272 4.838856 3.512195 4.458574 1.427322 2.457902 0.000000 4.838428 2.872572 4.458970 3.513499 2.457912 1.427302 2.786991 0.000000 4.265830 5.090783 4.747557 5.135602 2.494666 2.874210 1.413740 2.439671 0.000000 5.090855 4.265303 5.135149 4.748770 2.874255 2.494666 2.439695 1.413752 1.418518 0.000000 1.310281 4.392380 1.297348 3.364008 1.551360 2.675431 2.506937 3.935158 3.846190 4.413015 0.000000 4.390858 1.310348 3.366019 1.297330 2.675290 1.551433 3.935115 2.507205 4.413083 3.846428 3.316793 0.000000 2.517232 5.786746 3.665239 5.176510 2.151466 3.432552 1.097521 3.883828 2.190100 3.444014 2.597512 4.813534 0.000000 5.786013 2.515624 5.177187 3.666932 3.432470 2.151319 3.883817 1.097516 3.444060 2.190216 4.813518 2.597684 4.980389 0.000000 4.917009 6.166690 5.629639 6.209757 3.485552 3.975471 2.187089 3.446011 1.101393 2.196037 4.690497 5.513438 2.533228 4.369321 0.000000 6.166774 4.916217 6.209272 5.631265 3.975515 3.485566 3.446025 2.187128 2.196037 1.101393 5.513365 4.690814 4.369229 2.533452 2.544568 0.000000 C8H4O4(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 1.0545303 1.0151680 0.5768334 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3051 LenP2D= 11086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.65D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -607.022942621699 -607.011080926503 0.011861695196 -607.069839261987 -0.058758335485 -604.684491517936 2.385347744051 -607.343822963346 -2.659331445410 -607.266660589090 0.077162374256 -607.354695831515 -0.088035242425 -607.415065646295 -0.060369814780 -607.418226074777 -0.003160428482 -607.418606531257 -0.000380456480 -607.418628553818 -0.000022022561 -607.418639614544 -0.000011060726 -607.418640533814 -0.000000919270 -607.418584276536 0.000056257278 -607.418584442860 -0.000000166325 -607.418584310536 0.000000132324 -607.418584483077 -0.000000172541 -607.418584490982 -0.000000007905 -607.418584491135 -0.000000000153 -607.418584491156 -0.000000000020 -607.418584491166 -0.000000000010 -607.418584491166 0.000000000000 -607.418584491 22 6.046612128276e+02 -2.701156328381e+03 8.646745598016e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.17D-15 1.96D-09 XBig12= 4.13D+02 1.04D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.17D-15 1.96D-09 XBig12= 1.33D+02 3.06D+00. 48 vectors produced by pass 2 Test12= 7.17D-15 1.96D-09 XBig12= 9.66D-01 1.48D-01. 48 vectors produced by pass 3 Test12= 7.17D-15 1.96D-09 XBig12= 1.53D-03 5.12D-03. 45 vectors produced by pass 4 Test12= 7.17D-15 1.96D-09 XBig12= 7.07D-07 1.40D-04. 13 vectors produced by pass 5 Test12= 7.17D-15 1.96D-09 XBig12= 3.96D-11 9.63D-07. 3 vectors produced by pass 6 Test12= 7.17D-15 1.96D-09 XBig12= 1.90D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.734 0.188 137.655 6.879 -0.074 58.457 262.998 0.441 290.604 41.714 -0.428 127.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.500S 2017-09-18T21:23:01.000+02:00 -18.40000 -18.39998 -18.39980 -18.39978 -9.67950 -9.67948 -9.65521 -9.65492 -9.63905 -9.63902 -9.63479 -9.63456 -0.61781 -0.61478 -0.53549 -0.53495 -0.50549 -0.40944 -0.40825 -0.29212 -0.27577 -0.21824 -0.17867 -0.14707 -0.13453 -0.10930 -0.08636 -0.07009 -0.06863 -0.04360 -0.03955 -0.03139 -0.02572 -0.01726 -0.01327 0.04039 0.04865 0.10529 0.10883 0.11413 0.12064 0.12955 0.13472 0.21990 0.22664 0.31157 0.31677 0.34188 0.36041 0.37593 0.38427 0.41050 0.44593 0.44799 0.45707 0.48398 0.51999 0.52344 0.53669 0.54041 0.55002 0.56261 0.59115 0.59220 0.59785 0.60658 0.61613 0.62657 0.63776 0.64730 0.66415 0.67531 0.68169 0.70162 0.70652 0.71003 0.72112 0.72655 0.75256 0.75971 0.81105 0.82934 0.85360 0.86868 0.87122 0.89950 0.93965 0.94305 0.94338 0.96384 0.97214 1.00543 1.05565 1.07562 1.07956 1.13077 1.14559 1.15089 1.15238 1.17154 1.18133 1.19179 1.22501 1.23099 1.27483 1.28436 1.30702 1.37339 1.43925 1.48306 1.55231 1.71284 1.87903 1.88839 2.00836 2.03478 22.53942 22.79210 22.82690 22.83492 22.84042 22.93784 22.96574 23.05313 41.83671 41.83831 41.90856 41.90895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C H H H H -0.459112 -0.459244 -0.404849 -0.404734 0.144666 0.144065 -0.407706 -0.407776 -0.277966 -0.278015 0.004579 0.004573 0.237343 0.237500 0.163334 0.163342 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.459112 -0.459244 -0.404849 -0.404734 0.144666 0.144065 -0.170363 -0.170276 -0.114633 -0.114672 0.004579 0.004573 -2.00000 4.18223921e-02 4.14073831e+00 -2.07459486e-04 1.22734345e+02 1.88380503e-01 1.37655073e+02 6.87933453e+00 -7.38516664e-02 5.84568769e+01 -7.8950 -3.8667 -0.0008 -0.0004 -0.0001 5.0698 26.4958 77.9513 99.9731 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 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 26.4901 77.9491 99.9729 128.1296 155.9202 243.7207 319.4511 326.4024 379.3193 395.3940 540.4678 559.2017 626.6189 654.1148 681.3301 704.4123 745.6886 753.7371 777.7215 789.7022 844.9515 921.1880 931.6081 1020.7934 1044.9112 1098.7365 1110.8304 1136.3540 1223.3264 1255.8673 1256.1553 1359.1488 1387.5620 1428.5983 1505.9533 1508.2913 1545.0909 1563.2902 3043.1566 3074.0669 3115.4622 3121.6880 14.5766 15.2578 4.8740 13.6984 7.4873 6.0422 9.6998 9.1219 9.1929 3.8433 4.1816 4.7634 6.9300 9.4639 7.4610 1.9296 8.5921 2.6026 3.1883 7.7381 1.7494 1.4439 1.2988 2.7571 4.0510 2.7317 2.0914 1.0585 1.5216 8.0535 9.3496 11.2194 2.0675 2.6032 12.2090 12.7232 6.6630 6.0527 1.0821 1.0923 1.0912 1.0948 0.0060 0.0546 0.0287 0.1325 0.1072 0.2115 0.5832 0.5726 0.7793 0.3540 0.7197 0.8776 1.6032 2.3858 2.0406 0.5641 2.8149 0.8712 1.1362 2.8432 0.7359 0.7219 0.6641 1.6927 2.6060 1.9430 1.5205 0.8053 1.3416 7.4838 8.6922 12.2110 2.3453 3.1302 16.3138 17.0537 9.3720 8.7153 5.9043 6.0815 6.2404 6.2857 0.8462 0.0251 0.0103 0.9570 0.7453 1.0680 6.8706 0.7447 14.6412 3.7231 5.6107 0.3553 13.3215 38.0688 1.8330 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