Gaussian 09 GINC-KIMIK2030 CBGUSER 000069817 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.06360000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26496.inp" -scrdir="/scratch/" chk=000069817.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 000069817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 6 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 1.2264 1.5314 1.5275 1.0979 1.0982 1.5005 1.0969 1.0971 1.5102 1.0951 1.0951 1.3378 1.0869 1.1037 1.0846 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 7 1 1 4 5 5 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 14 4 15 15 16 17 17 113.0483 109.5477 109.2547 109.3798 109.2033 106.1745 112.9922 109.295 109.1786 107.9719 110.6296 106.5578 112.5164 110.4439 110.303 107.4346 107.7535 108.2348 123.9916 117.3428 118.6621 124.7889 120.3491 114.861 120.415 121.5683 118.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 10 10 11 11 2 2 12 12 13 13 3 3 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 7 14 7 14 1 15 1 15 1 15 16 17 16 17 -176.9099 -56.6663 59.5305 60.8319 -178.9245 -62.7278 -55.0896 65.1539 -178.6493 176.79 56.7454 -62.8572 -60.8579 179.0975 59.4948 54.9409 -65.1037 175.2936 -119.8687 60.8135 119.134 -60.1838 2.8868 -176.431 -1.62 178.7454 120.1498 -59.4848 -123.4315 56.9339 -179.6689 0.3954 -0.3595 179.7048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1880 LenP2D= 6953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.57D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00400 0.00631 0.00692 0.01658 0.02909 0.02913 0.03554 0.03586 0.04157 0.04554 0.04797 0.04920 0.05488 0.08250 0.09271 0.09686 0.12133 0.12865 0.13420 0.15669 0.15999 0.16000 0.16017 0.21262 0.21910 0.21974 0.22004 0.22981 0.28654 0.30175 0.30587 0.32632 0.33318 0.33802 0.33891 0.33964 0.34030 0.34178 0.34238 0.35226 0.35466 0.35551 0.59924 0.86423 RFO step: Lambda=-3.50748059D-05 EMin= 3.49032833D-03 1 2 3 0.00367925 0.00001201 0.00000000 0.00000767 0.00000295 0.00000295 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 A25 A26 A27 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 2.37243 2.93109 2.90904 2.09063 2.09276 2.86267 2.10227 2.09536 2.87081 2.10505 2.10347 2.56290 2.08461 2.12406 2.07161 2.07571 1.95288 1.91727 1.92067 1.91397 1.90629 1.84991 1.96021 1.89294 1.92033 1.90801 1.91525 1.86444 2.00505 1.93982 1.94324 1.86851 1.87249 1.82394 2.18753 2.01867 2.07691 2.18188 2.10459 1.99665 2.12435 2.12074 2.03810 -3.10745 -0.99681 1.03677 1.04562 -3.12693 -1.09335 -0.98473 1.12592 -3.12369 3.09822 0.97347 -1.05223 -1.05296 3.10548 1.07978 0.96724 -1.15751 3.09997 -2.11747 1.01065 2.06377 -1.09130 0.02436 -3.13070 -0.02834 3.12605 2.13468 -0.99412 -2.19886 0.95553 3.13367 -0.00889 0.00596 -3.13660 -0.00191 0.00031 0.00008 -0.00055 -0.00042 0.00006 -0.00058 -0.00061 -0.00024 -0.00053 -0.00046 0.00051 -0.00071 -0.00079 -0.00026 -0.00063 0.00083 -0.00029 -0.00028 -0.00023 -0.00017 0.00010 0.00053 -0.00009 -0.00015 -0.00017 -0.00017 0.00003 0.00034 -0.00016 -0.00027 -0.00011 0.00004 0.00016 0.00020 -0.00015 -0.00005 0.00009 -0.00047 0.00039 0.00002 0.00005 -0.00007 -0.00004 0.00002 -0.00008 -0.00011 -0.00004 -0.00015 0.00010 0.00017 0.00006 -0.00002 0.00001 0.00008 0.00002 0.00004 0.00011 -0.00009 -0.00007 0.00000 -0.00007 0.00001 -0.00018 -0.00011 -0.00002 0.00006 0.00022 -0.00023 0.00016 -0.00029 0.00031 -0.00014 0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00223 0.00064 0.00016 -0.00149 -0.00118 -0.00002 -0.00166 -0.00170 -0.00063 -0.00160 -0.00147 0.00055 -0.00198 -0.00232 -0.00079 -0.00172 0.00394 -0.00151 -0.00100 -0.00079 0.00024 -0.00115 0.00251 0.00018 -0.00067 -0.00056 -0.00059 -0.00105 0.00088 -0.00138 -0.00172 0.00026 0.00050 0.00165 0.00060 -0.00038 -0.00017 0.00036 -0.00246 0.00221 -0.00009 0.00026 -0.00017 -0.00233 -0.00131 -0.00283 -0.00293 -0.00191 -0.00344 -0.00006 0.00096 -0.00057 0.00245 0.00253 0.00241 0.00264 0.00272 0.00260 0.00094 0.00102 0.00090 -0.00713 -0.00324 -0.00860 -0.00471 -0.00668 -0.00278 0.00551 -0.00447 0.00452 -0.00545 0.00675 -0.00322 0.00129 0.00302 -0.00272 -0.00099 -0.00223 0.00064 0.00016 -0.00149 -0.00118 -0.00002 -0.00166 -0.00170 -0.00063 -0.00160 -0.00147 0.00055 -0.00198 -0.00232 -0.00079 -0.00172 0.00394 -0.00151 -0.00101 -0.00079 0.00024 -0.00116 0.00251 0.00018 -0.00067 -0.00056 -0.00059 -0.00105 0.00088 -0.00138 -0.00172 0.00026 0.00050 0.00165 0.00060 -0.00039 -0.00017 0.00035 -0.00247 0.00219 -0.00010 0.00026 -0.00017 -0.00233 -0.00131 -0.00283 -0.00293 -0.00191 -0.00344 -0.00006 0.00096 -0.00057 0.00245 0.00253 0.00241 0.00264 0.00272 0.00260 0.00094 0.00102 0.00090 -0.00713 -0.00323 -0.00860 -0.00470 -0.00667 -0.00278 0.00550 -0.00446 0.00452 -0.00545 0.00675 -0.00322 0.00129 0.00302 -0.00272 -0.00099 2.37021 2.93172 2.90920 2.08914 2.09158 2.86265 2.10061 2.09365 2.87017 2.10345 2.10200 2.56346 2.08263 2.12175 2.07082 2.07399 1.95682 1.91576 1.91966 1.91317 1.90653 1.84875 1.96273 1.89312 1.91966 1.90745 1.91466 1.86340 2.00593 1.93844 1.94151 1.86877 1.87298 1.82559 2.18813 2.01829 2.07673 2.18222 2.10212 1.99884 2.12425 2.12100 2.03793 -3.10978 -0.99812 1.03394 1.04269 -3.12884 -1.09678 -0.98478 1.12688 -3.12425 3.10067 0.97601 -1.04982 -1.05032 3.10820 1.08237 0.96818 -1.15649 3.10087 -2.12459 1.00742 2.05517 -1.09600 0.01769 -3.13348 -0.02284 3.12158 2.13920 -0.99956 -2.19211 0.95231 3.13496 -0.00587 0.00324 -3.13759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001912 0.000358 0.009923 0.003676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754736e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 6 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 1.2554 1.5511 1.5394 1.1063 1.1074 1.5149 1.1125 1.1088 1.5192 1.1139 1.1131 1.3562 1.1031 1.124 1.0962 1.0984 -DE/DX = -0.0019|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0006 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 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 7 1 1 4 5 5 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 14 4 15 15 16 17 17 111.8919 109.8516 110.0464 109.6622 109.2225 105.9922 112.3119 108.4575 110.027 109.3212 109.7359 106.8247 114.8808 111.1436 111.3392 107.0577 107.2856 104.5042 125.3363 115.6614 118.998 125.0123 120.584 114.3997 121.7162 121.5092 116.7745 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 10 10 11 11 2 2 12 12 13 13 3 3 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 7 14 7 14 1 15 1 15 1 15 16 17 16 -178.0439 -57.113 59.4025 59.9094 -179.1597 -62.6442 -56.4207 64.5103 -178.9742 177.5148 55.776 -60.2885 -60.3301 177.9311 61.8667 55.4186 -66.3202 177.6153 -121.3219 57.9062 118.2452 -62.5267 1.396 -179.3759 -1.6237 179.1094 122.3082 -56.9586 -125.9854 54.7477 179.546 -0.5095 0.3415 -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|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.824105 0.000000 4.344703 1.531356 0.000000 2.428644 1.527484 2.551436 0.000000 5.217530 2.528186 1.500524 3.890361 0.000000 1.226438 2.525989 3.895657 1.510186 5.051843 0.000000 6.236073 3.588648 2.507190 4.904285 1.337835 6.081572 0.000000 2.799317 1.097870 2.162272 2.156725 2.785621 2.777240 3.552450 0.000000 2.698990 1.098171 2.158743 2.154687 2.737193 2.728694 3.953906 1.755847 0.000000 4.743178 2.158324 1.096912 2.767198 2.114356 4.158940 3.184045 3.065431 2.516746 0.000000 4.805331 2.156945 1.097067 2.787690 2.148280 4.204514 2.636835 2.503022 3.062102 1.758596 0.000000 3.099172 2.168180 2.783972 1.095101 4.170740 2.114456 5.284613 3.069713 2.528011 2.548664 3.110939 0.000000 3.119456 2.166408 2.829323 1.095112 4.231531 2.118610 5.021975 2.491693 3.066009 3.149993 2.621109 1.774554 0.000000 5.292086 2.888088 2.220600 4.298554 1.086881 5.290753 2.089494 3.226121 2.659350 2.546798 3.107920 4.482483 4.860211 0.000000 2.022383 3.516854 4.755685 2.213631 6.022371 1.103657 7.035675 3.797196 3.770042 4.897026 4.937475 2.516431 2.505639 6.303765 0.000000 6.995260 4.470498 3.489957 5.869603 2.105987 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-0.23317 0.35007 -0.44454 0.33313 0.56575 -0.71894 0.09693 -0.17690 -0.06794 1.10940 0.43686 -0.18790 1.27372 2.32989 1.23227 1.90826 -1.62166 0.04305 -0.02793 0.01735 -0.01816 0.04869 0.02077 0.07688 0.00252 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 1.13253 0.85918 0.98012 0.85071 1.35702 1.09101 0.92943 0.43732 0.19834 0.33874 1.17425 0.81429 0.72655 0.59765 0.84779 0.89159 0.93869 0.03543 0.10261 0.23912 1.17424 0.81420 0.72786 0.63567 0.87461 0.89118 0.92707 0.07900 0.14001 0.18823 1.17423 0.81417 0.73186 0.60710 0.87516 0.90796 0.92140 0.04703 0.15261 0.21708 1.17447 0.81411 0.76340 0.42790 0.87799 0.81219 0.89362 0.03959 0.13370 0.10978 1.17465 0.81398 0.80016 0.45786 0.96471 0.87515 0.64320 0.14040 0.04933 0.15932 1.17443 0.81426 0.75623 0.56903 0.89637 0.83965 0.89280 0.17909 0.27707 0.20339 0.51485 0.25260 0.51535 0.26348 0.51596 0.28643 0.51762 0.27875 0.51082 0.25669 0.51136 0.25357 0.52141 0.25065 0.52019 0.30436 0.51819 0.26202 0.51864 0.25620 -0.5946 -2.7908 0.1393 2.8568 -47.8794 -45.3306 -41.0433 -8.5573 0.5128 -1.0884 -3.1283 -0.5795 3.7078 -8.5573 0.5128 -1.0884 3.3230 1.3239 -1.0808 -1.2102 -13.0595 5.0146 3.5620 0.8171 -1.4702 3.7454 -1411.8847 -181.8268 -85.7970 -83.8796 -4.2713 8.0824 2.8175 2.6175 -0.6350 -275.7148 -237.2447 -40.5162 -8.7859 4.4074 6.6897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.910743 0.000000 4.444367 1.551063 0.000000 2.464252 1.539398 2.560485 0.000000 5.344674 2.546501 1.514859 3.911066 0.000000 1.255438 2.577879 3.941358 1.519167 5.122091 0.000000 6.396637 3.643483 2.551607 4.957827 1.356231 6.183223 0.000000 2.891546 1.106314 2.189785 2.177095 2.800689 2.840752 3.609222 0.000000 2.802405 1.107442 2.193131 2.172265 2.777145 2.797253 4.023359 1.767893 0.000000 4.822945 2.176235 1.112475 2.766536 2.155822 4.183603 3.246576 3.096109 2.542152 0.000000 4.901496 2.193908 1.108815 2.807950 2.158398 4.246965 2.674561 2.547872 3.110114 1.783576 0.000000 3.153959 2.201748 2.795855 1.113943 4.204564 2.131088 5.342374 3.111301 2.572356 2.537446 3.124339 0.000000 3.174462 2.203591 2.833992 1.113109 4.251214 2.133492 5.075208 2.551223 3.109124 3.137722 2.625991 1.760957 0.000000 5.377801 2.862755 2.226886 4.290290 1.103128 5.329971 2.122923 3.189049 2.643904 2.588497 3.123466 4.502251 4.861592 0.000000 2.067722 3.574877 4.789936 2.232047 6.086832 1.124006 7.129243 3.875788 3.849284 4.902180 4.961795 2.516032 2.505441 6.346737 0.000000 7.166485 4.530086 3.548281 5.932017 2.145773 7.080563 1.096247 4.425222 4.737163 4.167750 3.767882 6.317520 6.119486 2.467532 8.073802 0.000000 6.701718 3.968456 2.822392 5.079053 2.145469 6.360675 1.098418 3.850821 4.592456 3.558879 2.485396 5.507597 4.952721 3.113121 7.217809 1.869000 0.000000 8.3927433 0.9356617 0.8803652 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1878 LenP2D= 6928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.64D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.208757728239 -309.272792271312 -0.064034543073 -309.340946736964 -0.068154465652 -308.978719200094 0.362227536870 -309.365252404023 -0.386533203928 -309.398342660009 -0.033090255986 -309.399209134051 -0.000866474042 -309.399266295520 -0.000057161469 -309.399267949829 -0.000001654309 -309.399287956981 -0.000020007152 -309.399287884013 0.000000072967 -309.399288011039 -0.000000127026 -309.399288021699 -0.000000010660 -309.399288024047 -0.000000002348 -309.399288024324 -0.000000000277 -309.399288024334 -0.000000000010 -309.399288024 16 3.081864146738e+02 -1.274320862732e+03 3.799055041713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9345494. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33935314e-01 -1.09797544e+00 5.47879460e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005326432 0.040658584 -0.005117015 -0.000452323 0.002934965 -0.002216289 0.000700650 -0.001218694 -0.000808323 -0.001712838 0.011328181 -0.000784797 0.008499759 -0.004876677 -0.001269997 -0.005282191 -0.029926076 0.003538382 -0.011389356 0.004544441 0.004891970 -0.000142789 0.003986716 0.003074025 0.001769167 0.004063622 -0.003864551 0.002379058 -0.007047402 -0.006621596 -0.003516260 -0.003171573 0.005660165 0.000626922 -0.009739813 -0.004529527 0.000269156 -0.008604162 0.006218091 0.002644378 0.004610573 -0.008329262 0.009275081 -0.008226278 0.001879554 -0.007280304 0.004325505 0.000801821 -0.001714541 -0.003641914 0.007477349 0.040658584 0.008750674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -309.403288883251 -309.403289015624 -0.000000132373 -309.403278641230 0.000010374394 -309.403278692426 -0.000000051196 -309.403278677468 0.000000014959 -309.403278704505 -0.000000027037 -309.403278706649 -0.000000002144 -309.403278706663 -0.000000000014 -309.403278706678 -0.000000000015 -309.403278707 9 3.077645873490e+02 -1.266206275549e+03 3.761072013672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9344580. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 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 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 -18.770678 -9.993317 -9.917104 -9.906471 -9.903524 -9.901374 -9.891866 -0.960718 -0.739694 -0.699783 -0.638970 -0.564766 -0.504893 -0.495696 -0.436343 -0.429504 -0.404267 -0.388482 -0.367295 -0.362164 -0.333140 -0.320101 -0.315652 -0.296246 -0.294289 -0.225242 -0.208369 -0.077925 -0.023401 0.080300 0.090444 0.112010 0.112189 0.124539 0.134949 0.146004 0.160226 0.167595 0.173929 0.189648 0.202734 0.215139 0.227690 0.246860 0.271178 0.277719 0.282948 0.295700 0.313007 0.319161 0.333453 0.347845 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 1.13258 0.85913 0.98201 0.86457 1.35022 1.07444 0.92908 0.44372 0.21190 0.34608 1.17429 0.81430 0.72589 0.61070 0.83869 0.88534 0.93435 0.04148 0.10489 0.23378 1.17428 0.81423 0.72601 0.65198 0.86445 0.88307 0.92059 0.08109 0.13917 0.18917 1.17428 0.81419 0.72995 0.62496 0.86890 0.89946 0.91028 0.04464 0.16074 0.20949 1.17451 0.81415 0.76261 0.44333 0.87150 0.80958 0.88018 0.03514 0.13122 0.10881 1.17471 0.81400 0.79915 0.47616 0.95111 0.86542 0.63413 0.13664 0.04438 0.16789 1.17446 0.81429 0.75487 0.58520 0.89008 0.83646 0.88086 0.17683 0.27711 0.20102 0.51092 0.25783 0.51111 0.27006 0.50963 0.29655 0.51253 0.28647 0.50343 0.26800 0.50432 0.26289 0.51466 0.26955 0.51067 0.32034 0.51284 0.27056 0.51258 0.27081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.193737 -0.363725 -0.444045 -0.436910 -0.031033 -0.063591 -0.591183 0.231247 0.218825 0.193816 0.200999 0.228569 0.232790 0.215785 0.168987 0.216599 0.216607 0.00000 -3.11990669e-01 -1.12573789e+00 7.20651280e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7930 -2.8613 0.1832 2.9748 -48.8755 -45.1627 -41.4463 -9.0677 0.3705 -1.1550 -3.7140 -0.0012 3.7152 -9.0677 0.3705 -1.1550 -3.2737 0.7034 -1.0122 -1.3398 -14.9549 6.4145 3.1828 0.7045 -1.3565 3.7638 -1475.9973 -181.8831 -87.1302 -95.8294 -5.9969 5.8196 3.1617 3.8953 -0.4797 -284.7208 -247.7227 -40.7619 -9.1973 5.0421 6.6232 0 -309.4032787 8.635E-9 4.874E-4 -2.7612777,-0.0009034,2.7621811,-6.7415919,0.2754936,-0.8586777 C01 [X(C6H10O1)] -0.3119907 -1.1257379 0.0720651 @ -0.000101834 -0.001852794 0.000628004 0.000355838 -0.000403466 0.000081636 -0.000387027 0.000008861 -0.000208086 0.000756147 -0.000095473 0.000450596 0.000295431 0.000303815 -0.000571494 0.000381847 0.000659117 -0.001139764 -0.000735552 -0.000255828 0.000561204 -0.000040387 -0.000336310 -0.000430988 -0.000145016 -0.000151812 0.000380157 -0.000108085 0.000306222 0.000491736 0.000109282 0.000300654 -0.000525128 -0.000044523 0.000513160 0.000240230 -0.000172457 0.000348741 -0.000351151 -0.000000354 -0.000415641 0.000584806 -0.000374253 0.000854064 0.000197153 0.000188940 -0.000157653 0.000111366 0.000022005 0.000374342 -0.000500277 88.06360000000001 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000069817 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19453.inp" -scrdir="/scratch/" chk=000069817-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 000069817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.001859 0.000483 0.045450 0.016108 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.344354e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 272.9312147181 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.910743 0.000000 4.444368 1.551063 0.000000 2.464252 1.539397 2.560486 0.000000 5.344674 2.546501 1.514859 3.911066 0.000000 1.255438 2.577879 3.941358 1.519166 5.122091 0.000000 6.396637 3.643484 2.551607 4.957827 1.356231 6.183223 0.000000 2.891545 1.106314 2.189785 2.177095 2.800689 2.840751 3.609223 0.000000 2.802405 1.107442 2.193132 2.172265 2.777146 2.797252 4.023360 1.767893 0.000000 4.822945 2.176235 1.112475 2.766535 2.155823 4.183602 3.246577 3.096109 2.542152 0.000000 4.901496 2.193907 1.108814 2.807949 2.158398 4.246964 2.674561 2.547872 3.110113 1.783576 0.000000 3.153959 2.201748 2.795856 1.113944 4.204564 2.131088 5.342375 3.111302 2.572357 2.537446 3.124339 0.000000 3.174462 2.203592 2.833992 1.113109 4.251215 2.133492 5.075209 2.551224 3.109125 3.137722 2.625991 1.760957 0.000000 5.377801 2.862755 2.226885 4.290290 1.103129 5.329970 2.122924 3.189049 2.643904 2.588498 3.123466 4.502251 4.861592 0.000000 2.067722 3.574877 4.789936 2.232047 6.086832 1.124007 7.129243 3.875788 3.849283 4.902179 4.961794 2.516032 2.505441 6.346737 0.000000 7.166485 4.530086 3.548280 5.932017 2.145772 7.080562 1.096247 4.425222 4.737163 4.167751 3.767882 6.317520 6.119487 2.467533 8.073802 0.000000 6.701718 3.968456 2.822392 5.079053 2.145469 6.360675 1.098418 3.850822 4.592457 3.558880 2.485396 5.507597 4.952722 3.113121 7.217809 1.869000 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,5,3,2,4,6,1/CRV:1.3,2.3,6.3,7.1/rA:17O1CCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 8.3927447 0.9356616 0.8803652 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= 1953 NPrTT= 9768 LenC2= 1878 LenP2D= 6928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.64D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.219680274413 -309.278432166028 -0.058751891615 -309.337932474328 -0.059500308300 -309.013585421001 0.324347053327 -309.375680690632 -0.362095269632 -309.401211534137 -0.025530843504 -309.403233356200 -0.002021822063 -309.403261465397 -0.000028109197 -309.403264439114 -0.000002973717 -309.403286357048 -0.000021917935 -309.403285868160 0.000000488888 -309.403286456869 -0.000000588709 -309.403286459176 -0.000000002307 -309.403286462023 -0.000000002846 -309.403286462392 -0.000000000370 -309.403286462396 -0.000000000003 -309.403286462 16 3.077645437922e+02 -1.266206221947e+03 3.761071769742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9344732. IVT= 44116 IEndB= 44116 NGot= 402653184 MDV= 394222509 LenX= 394222509 LenY= 394213968 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9339429. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 9.15D+01 6.36D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 3.74D+01 1.47D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 1.10D-01 4.38D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 2.00D-05 5.62D-04. 21 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 8.95D-10 3.85D-06. 2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 2.38D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 227 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.824 3.622 60.468 7.860 -2.255 51.932 120.180 0.701 112.184 21.927 -4.590 90.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT239.300S 2017-06-10T16:54:53.000+02:00 -18.77068 -9.99332 -9.91710 -9.90647 -9.90353 -9.90138 -9.89187 -0.96072 -0.73969 -0.69978 -0.63897 -0.56477 -0.50489 -0.49570 -0.43634 -0.42950 -0.40427 -0.38848 -0.36730 -0.36216 -0.33314 -0.32010 -0.31565 -0.29625 -0.29429 -0.22524 -0.20837 -0.07793 -0.02340 0.08030 0.09044 0.11201 0.11219 0.12454 0.13495 0.14600 0.16023 0.16759 0.17393 0.18964 0.20273 0.21514 0.22769 0.24686 0.27118 0.27772 0.28294 0.29570 0.31301 0.31915 0.33345 0.34785 0.37181 0.37304 0.40690 0.42252 0.42718 0.44556 0.48994 0.50670 0.54614 0.56941 0.60873 0.64567 0.69909 0.72768 0.80920 0.84949 0.86564 0.88510 0.96094 0.97419 0.98976 1.02563 1.05846 1.10656 1.12946 1.13452 1.18957 1.23731 1.33988 1.40671 1.60667 22.37713 22.45190 22.54157 22.62742 22.65911 22.68874 41.48819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.193735 -0.363737 -0.444087 -0.436866 -0.030996 -0.063603 -0.591235 0.231244 0.218828 0.193820 0.201002 0.228559 0.232780 0.215804 0.168994 0.216608 0.216621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.193735 0.086335 -0.049264 0.024473 0.184808 0.105390 -0.158006 0.00000 -3.00248843e-01 1.13088541e+00 2.72213913e-02 8.58244342e+01 3.62191887e+00 6.04683884e+01 7.86047242e+00 -2.25463193e+00 5.19320297e+01 -1.1020 -0.0005 0.0002 0.0006 13.2122 42.6222 58.0297 87.8580 97.4462 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 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 56.0031 87.8474 97.1046 145.2380 176.1029 256.4094 349.2866 425.4346 618.5321 664.6725 693.6868 765.8253 885.7757 895.4286 936.0856 946.8430 1003.2174 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