Gaussian 09 GINC-KIMIK2026 CBGUSER 000143854 EM64L-G09RevD.01 19-Jul-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:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19974.inp" -scrdir="/scratch/" chk=000143854.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 000143854 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 2 3 3 3 4 5 5 4 13 3 4 6 7 8 9 10 5 11 12 1.3814 0.9727 1.522 1.5015 1.0965 1.0971 1.0952 1.0947 1.0952 1.3401 1.0847 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 2 2 2 8 8 9 1 1 2 4 4 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 13 4 6 7 6 7 7 8 9 10 9 10 10 2 5 5 11 12 12 108.1845 112.0674 109.7358 108.9886 109.6673 110.0219 106.186 111.2954 110.1516 111.178 107.9471 108.1647 107.9785 114.6824 121.9883 123.3159 121.2989 121.126 117.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 2 5 8 9 10 8 9 10 8 9 10 1 5 1 5 1 5 11 12 11 12 179.3496 0.6398 -60.6855 179.6232 59.9682 177.2237 57.5324 -62.1226 61.3337 -58.3576 -178.0126 -88.677 90.0135 33.4529 -147.8566 149.896 -31.4136 -0.7052 179.2168 -179.3023 0.6197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62 100 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= 1072 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00469 0.01854 0.02329 0.02854 0.03329 0.04365 0.05391 0.05651 0.05684 0.09490 0.12630 0.14868 0.15845 0.15998 0.16019 0.16032 0.16499 0.19635 0.22678 0.25749 0.30969 0.32158 0.33935 0.34079 0.34249 0.34303 0.34854 0.35410 0.35962 0.43382 0.52805 0.59864 RFO step: Lambda=-4.36640551D-07. 1 2 0.00119046 0.00000095 0.00000617 0.00000610 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 D19 D20 D21 2.67247 1.87125 2.92973 2.85588 2.09307 2.08661 2.08753 2.08816 2.08438 2.57106 2.07306 2.06296 1.92893 1.96997 1.90392 1.92448 1.89259 1.89627 1.87394 1.93527 1.92896 1.92776 1.88931 1.88861 1.89265 1.92818 2.15124 2.20376 2.13810 2.10143 2.04366 3.13682 -0.00562 -1.08715 3.10085 1.00637 3.09101 0.99583 -1.09865 1.03717 -1.05802 3.13069 -1.10429 2.03818 1.00720 -2.13352 3.03874 -0.10198 0.00237 -3.14130 -3.14020 -0.00068 -0.00036 0.00012 -0.00005 0.00010 0.00007 0.00000 0.00003 0.00002 0.00007 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00013 0.00015 -0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00006 0.00002 -0.00048 0.00017 -0.00011 -0.00008 0.00008 0.00011 0.00014 0.00006 0.00017 0.00010 0.00013 0.00000 0.00041 0.00010 -0.00015 0.00041 -0.00058 0.00016 0.00002 0.00026 -0.00005 -0.00001 0.00007 -0.00016 -0.00012 0.00001 0.00037 -0.00042 0.00001 0.00003 -0.00005 -0.00098 0.00073 -0.00005 -0.00027 -0.00009 0.00070 0.00047 0.00066 0.00052 0.00029 0.00048 0.00186 0.00006 0.00137 -0.00043 0.00116 -0.00064 -0.00084 -0.00004 0.00120 0.00201 -0.00060 0.00007 -0.00018 0.00058 0.00021 -0.00016 -0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00010 -0.00006 0.00035 -0.00029 0.00015 0.00017 0.00001 -0.00020 0.00007 -0.00009 0.00003 -0.00027 0.00029 -0.00002 0.00018 -0.00028 0.00010 0.00028 0.00028 0.00109 0.00088 0.00096 0.00074 0.00053 0.00061 0.00065 0.00045 0.00053 0.00040 0.00040 0.00049 0.00049 0.00070 0.00070 0.00048 -0.00068 0.00048 -0.00068 -0.00108 0.00024 -0.00029 0.00049 0.00029 -0.00004 0.00011 0.00006 0.00019 0.00006 0.00010 0.00002 0.00042 0.00008 -0.00024 0.00035 -0.00023 -0.00013 0.00017 0.00043 -0.00004 -0.00020 0.00014 -0.00024 -0.00009 -0.00024 0.00067 -0.00043 0.00019 -0.00024 0.00005 -0.00072 0.00102 0.00104 0.00060 0.00087 0.00144 0.00101 0.00128 0.00117 0.00074 0.00101 0.00226 0.00046 0.00186 0.00005 0.00186 0.00005 -0.00035 -0.00071 0.00167 0.00132 2.67139 1.87149 2.92944 2.85638 2.09336 2.08657 2.08765 2.08822 2.08457 2.57113 2.07316 2.06299 1.92935 1.97005 1.90368 1.92483 1.89236 1.89614 1.87410 1.93569 1.92892 1.92756 1.88945 1.88836 1.89255 1.92793 2.15191 2.20334 2.13829 2.10118 2.04371 3.13609 -0.00459 -1.08611 3.10146 1.00725 3.09245 0.99683 -1.09738 1.03834 -1.05728 3.13170 -1.10202 2.03863 1.00906 -2.13347 3.04060 -0.10193 0.00202 3.14118 -3.13852 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000067 0.003085 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.105134e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 2 3 3 3 4 5 5 4 13 3 4 6 7 8 9 10 5 11 12 1.4142 0.9902 1.5503 1.5113 1.1076 1.1042 1.1047 1.105 1.103 1.3605 1.097 1.0917 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 3 3 3 4 4 6 2 2 2 8 8 9 1 1 2 4 4 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 13 4 6 7 6 7 7 8 9 10 9 10 10 2 5 5 11 12 12 110.5197 112.8711 109.0866 110.2648 108.4372 108.6484 107.3686 110.8826 110.5211 110.4528 108.2495 108.2091 108.4406 110.4764 123.2572 126.2664 122.5039 120.4028 117.0932 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 13 13 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 1 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 2 5 8 9 10 8 9 10 8 9 10 1 5 1 5 1 5 11 12 11 179.7263 -0.3217 -62.289 177.6657 57.6608 177.1019 57.0566 -62.9482 59.4252 -60.6201 179.3751 -63.2709 116.7789 57.7083 -122.2419 174.107 -5.8433 0.1357 180.0167 -179.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 2.427982 0.000000 3.241426 1.522028 0.000000 1.381360 1.501546 2.507676 0.000000 2.380185 2.502183 3.337251 1.340092 0.000000 2.543385 1.096498 2.155457 2.136631 3.327585 0.000000 3.301301 1.097082 2.146343 2.141552 2.678659 1.754011 0.000000 3.716778 2.174138 1.095220 2.785149 3.186176 3.074858 2.507079 0.000000 4.169672 2.159386 1.094701 3.452594 4.288928 2.476464 2.470591 1.771089 0.000000 3.050977 2.172642 1.095179 2.777806 3.750601 2.521338 3.067665 1.773919 1.771409 0.000000 2.646725 3.493254 4.276321 2.117214 1.084665 4.214316 3.743079 4.083737 5.283626 4.520183 0.000000 3.367704 2.745047 3.450421 2.115550 1.084795 3.701608 2.522989 3.079499 4.260467 4.108680 1.855435 0.000000 0.972719 3.253025 4.034444 1.921718 2.404266 3.474296 4.015749 4.332803 5.027205 3.825737 2.243554 3.485037 0.000000 7.8370867 3.7846370 2.9935045 -0.97880 -0.72327 -0.65635 -0.57921 -0.52640 -0.44198 -0.41580 -0.38762 -0.37137 -0.34630 -0.31221 -0.30698 -0.29921 -0.29306 -0.19132 -0.00061 0.04567 0.11422 0.12105 0.12587 0.13883 0.15593 0.17758 0.18273 0.20420 0.21327 0.23411 0.25759 0.27277 0.29063 0.30759 0.33351 0.35883 0.37629 0.40552 0.42649 0.44113 0.45223 0.52461 0.59017 0.67364 0.69630 0.71822 0.83660 0.87468 0.95022 0.96721 1.01953 1.08118 1.09012 1.11457 1.12159 1.17682 1.22979 1.32139 1.69815 22.36949 22.58356 22.66133 22.69061 41.51043 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 -18.78657 -9.95658 -9.89556 -9.87865 -9.87324 -0.97880 -0.72327 -0.65635 -0.57921 -0.52640 -0.44198 -0.41580 -0.38762 -0.37137 -0.34630 -0.31221 -0.30698 -0.29921 -0.29306 -0.19132 -0.00061 0.04567 0.11422 0.12105 0.12587 0.13883 0.15593 0.17758 0.18273 0.20420 0.21327 0.23411 0.25759 0.27277 0.29063 0.30759 0.33351 0.35883 0.37629 0.40552 0.42649 0.44113 0.45223 0.52461 0.59017 0.67364 0.69630 0.71822 0.83660 0.87468 0.95022 0.96721 1.01953 1.08118 1.09012 1.11457 1.12159 1.17682 1.22979 1.32139 1.69815 22.36949 22.58356 22.66133 22.69061 41.51043 0.58055 -0.00001 0.00000 0.00000 0.00000 -0.12610 0.03049 0.02359 -0.00084 0.00616 0.01354 0.02918 0.01753 -0.00685 -0.00923 -0.02399 0.00310 -0.03014 -0.01761 -0.00011 -0.00165 0.04950 0.01401 0.00506 0.03171 -0.00203 0.00436 0.00288 -0.00566 0.01254 0.01571 0.00567 -0.00634 0.00829 -0.01082 0.02847 0.00727 -0.01656 0.00859 -0.00555 -0.00616 -0.00417 0.00847 -0.00963 0.00683 0.00888 -0.00995 -0.00186 -0.00594 0.03076 -0.00850 -0.01059 -0.04632 -0.00013 0.00267 0.00601 -0.00593 0.00285 -0.00499 0.02107 0.14270 -0.00172 0.00048 -0.00201 -0.00146 -1.73069 0.45926 -0.00002 0.00003 -0.00001 0.00002 -0.16759 0.04088 0.03171 -0.00110 0.00823 0.01834 0.03936 0.02369 -0.00919 -0.01245 -0.03219 0.00420 -0.04063 -0.02369 -0.00014 -0.00225 0.06628 0.01864 0.00697 0.04213 -0.00236 0.00579 0.00347 -0.00767 0.01643 0.02126 0.00756 -0.00770 0.01112 -0.01490 0.03921 0.00847 -0.02134 0.01099 -0.00921 -0.00660 -0.00395 0.01224 -0.01215 0.00882 0.01395 -0.01511 -0.00274 -0.00918 0.04779 -0.01332 -0.01534 -0.06998 -0.00098 0.00447 0.00865 -0.00954 0.00719 -0.00723 0.03591 0.24131 0.00057 -0.00016 0.00043 0.00013 1.88725 0.00890 0.00042 -0.00023 0.00015 -0.00015 0.48098 -0.12266 -0.09687 0.00289 -0.02494 -0.05844 -0.12227 -0.07303 0.02756 0.03758 0.09762 -0.01303 0.12428 0.07164 0.00018 0.00684 -0.17941 -0.04893 -0.02402 -0.10959 -0.00260 -0.01143 0.00044 0.02280 -0.03548 -0.06275 -0.02043 -0.00003 -0.03126 0.05078 -0.13612 0.01042 0.03783 -0.01558 0.07498 -0.02778 -0.03708 -0.05911 0.01073 -0.01908 -0.08563 0.08679 0.01515 0.05653 -0.31117 0.08549 0.06941 0.40378 0.03095 -0.04197 -0.02921 0.06653 -0.11266 0.02642 -0.31275 -2.16561 -0.00748 0.00122 0.01208 0.02137 -0.46781 -0.00744 -0.00062 0.00015 -0.00050 -0.00005 0.40769 -0.10858 -0.08090 0.00832 -0.02625 -0.04318 -0.11864 -0.09394 0.03401 0.06101 0.09597 -0.01313 0.15211 0.08481 0.00413 0.02025 -0.82156 -0.24397 -0.04775 -0.55137 0.11150 -0.11604 -0.15883 0.04051 -0.32363 -0.26041 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0.00207 0.04051 0.07858 0.06553 -0.04545 -0.09616 -0.18457 -0.06740 0.07127 0.09832 -0.15213 0.01365 -0.05400 -0.00245 0.00381 0.00341 0.05859 0.02788 0.04453 0.02083 -0.06717 -0.02941 0.04453 0.02418 -0.02738 0.00667 0.12898 0.11776 0.01430 0.00007 0.04630 -0.12395 0.02142 0.06243 -0.01673 -0.04162 0.05606 0.00466 0.08822 -0.07645 -0.10122 0.00115 -0.00706 -0.12839 0.29371 0.13279 0.16805 0.30029 0.00438 -0.43707 0.11893 -0.25923 -0.27920 -1.23747 0.55814 -0.11970 0.02048 -0.00118 0.00450 0.00792 -0.00612 -0.00111 -0.00113 0.00128 0.00081 0.00038 0.01644 0.00151 0.03396 0.04139 -0.00965 -0.06056 -0.03932 -0.03302 0.02888 0.06613 -0.14421 0.01565 -0.06421 -0.02843 -0.00802 -0.05784 0.55282 -0.11085 -0.04027 -0.10708 -0.39067 -0.45727 0.48049 0.16284 -0.72748 0.12440 1.37087 1.56627 -0.31050 0.25874 -0.32178 -1.40304 0.71433 0.11275 -0.01349 0.13374 0.69207 -0.95313 1.89366 0.36487 -0.29778 1.75736 0.42118 -0.42252 -0.17330 -1.02496 -0.76193 -0.65486 0.25373 0.61649 -0.00968 0.45062 0.13024 3.49436 -1.21978 1.03025 -0.00031 -0.06115 -0.02384 -0.06741 0.10095 0.00031 0.00034 -0.00002 -0.00004 0.00014 0.13329 -0.07421 -0.04120 0.11273 -0.18148 0.08467 0.02438 0.08167 -0.00352 -0.04027 -0.05545 0.01466 -0.11333 -0.06602 -0.00088 -0.00737 0.16465 -0.01747 0.02615 -0.00086 0.06598 0.02488 -0.02720 -0.03316 0.02116 0.00872 -0.07367 -0.03492 -0.02192 0.01530 -0.07003 0.03722 -0.01604 0.09072 -0.02563 0.12558 0.04231 -0.03225 0.13520 0.11285 0.37025 -0.24604 -0.03612 -0.20791 0.55624 -0.11343 -0.38769 -1.01298 0.08955 0.17183 0.02224 -0.12443 -0.37360 -0.20690 -0.12739 -0.61523 -0.01247 0.00742 0.00166 0.00503 -0.02809 0.00055 -0.00043 0.00148 0.00000 0.00000 0.00899 -0.02251 -0.00189 0.06307 -0.09728 0.03970 0.02044 0.06931 -0.00773 -0.04933 -0.00623 0.01059 -0.09943 -0.05726 -0.00557 -0.05920 1.34131 -0.29489 0.26123 -0.41969 0.50577 0.41919 -0.24110 -0.14954 -0.02966 0.18519 -0.51359 -0.03923 -0.29049 0.31212 -0.56012 0.21955 -0.28760 0.08603 -0.39451 0.25154 0.72091 0.27081 0.17501 -0.09446 -0.01565 0.60259 0.20693 1.24316 -1.21802 0.67227 0.13649 0.85255 0.46455 -0.49403 0.49660 0.07785 -0.39736 -0.30621 -0.35526 0.35822 -0.00122 -0.03612 -0.05487 -0.02902 -0.01537 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 1.13227 0.85947 0.94950 0.88503 1.07993 1.12192 1.27181 0.26985 0.36333 0.48082 1.17421 0.81425 0.72789 0.63871 0.85566 0.94857 0.89754 0.07025 0.19998 0.13668 1.17422 0.81437 0.72921 0.66388 0.89364 0.93401 0.89414 0.16714 0.24378 0.16411 1.17452 0.81408 0.78366 0.24197 0.90362 0.80789 0.80020 -0.03833 -0.02244 0.15016 1.17426 0.81438 0.73621 0.55943 0.90423 0.92231 0.85833 0.23170 0.20482 0.33705 0.51387 0.25781 0.51531 0.26544 0.51430 0.26085 0.51560 0.26634 0.51371 0.25345 0.51607 0.27622 0.51340 0.25148 0.49437 0.15755 -0.4105 -0.5698 -0.2593 0.7486 -26.6993 -33.2760 -32.5382 -1.4627 2.9302 -0.7558 4.1385 -2.4382 -1.7003 -1.4627 2.9302 -0.7558 -18.6703 -1.3207 2.5773 -1.5387 7.5544 -4.3490 -0.9700 3.8230 0.2819 1.1330 -339.4570 -164.3812 -83.0826 -17.6087 16.1199 -4.2193 -2.3284 0.5649 -1.4010 -85.7049 -75.8800 -40.8568 -2.0920 2.8547 -4.0619 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 2.404002 0.000000 2.982927 1.550348 0.000000 1.414208 1.511269 2.551227 0.000000 2.441602 2.562737 3.629650 1.360548 0.000000 2.631350 1.107603 2.180225 2.137640 3.262960 0.000000 3.342530 1.104189 2.192865 2.137837 2.671878 1.782188 0.000000 3.418579 2.201099 1.104676 2.841828 3.609632 3.104474 2.542337 0.000000 3.962347 2.196751 1.105007 3.502231 4.554691 2.505587 2.544653 1.790495 0.000000 2.668566 2.194378 1.103005 2.798867 4.024195 2.541720 3.107424 1.788417 1.791296 0.000000 2.737716 3.561424 4.529205 2.158377 1.097016 4.177502 3.765390 4.451425 5.522467 4.753607 0.000000 3.426421 2.820623 3.915389 2.132172 1.091672 3.585705 2.476991 3.780879 4.688499 4.553955 1.867094 0.000000 0.990222 3.276350 3.877388 1.990546 2.516244 3.546831 4.102378 4.152487 4.901219 3.541586 2.386872 3.601133 0.000000 7.8322156 3.7466919 2.8901277 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 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= 1073 LenP2D= 4216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.77D-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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.947859368986 -232.001692947425 -0.053833578439 -232.109309879408 -0.107616931983 -232.110925727377 -0.001615847970 -232.113724753697 -0.002799026320 -232.114055505276 -0.000330751578 -232.114066113485 -0.000010608209 -232.114066603207 -0.000000489722 -232.114015878137 0.000050725070 -232.114015916597 -0.000000038460 -232.114015907329 0.000000009268 -232.114015920417 -0.000000013088 -232.114015920687 -0.000000000270 -232.114015920711 -0.000000000024 -232.114015920714 -0.000000000003 -232.114015921 15 2.312298767798e+02 -8.945426079304e+02 2.546553992808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 939524096 MDV= 937046295 LenX= 937046295 LenY= 937041498 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. -1.61485641e-01 -2.24170260e-01 -1.02034222e-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 0.011056760 0.019430237 0.004100056 -0.002166295 0.004031070 0.005665182 0.007631239 0.001728838 -0.005505765 0.012422901 -0.007132843 0.008943905 -0.008537073 -0.016975557 -0.002352195 -0.000457859 0.006108753 0.002843785 -0.002447184 -0.004687426 0.002043695 -0.000959766 -0.004627518 -0.003539114 0.007220194 0.000364888 0.001733278 -0.000461648 0.004520941 -0.004002536 -0.008393378 -0.002355563 -0.004302638 0.000719567 -0.004068806 0.001355817 -0.015627458 0.003662985 -0.006983469 0.019430237 0.007048062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -232.118894474949 -232.118909955096 -0.000015480147 -232.118908139616 0.000001815480 -232.118910472921 -0.000002333306 -232.118910535564 -0.000000062642 -232.118910538042 -0.000000002478 -232.118910538315 -0.000000000273 -232.118910538319 -0.000000000003 -232.118910538321 -0.000000000002 -232.118910538 9 2.309251671493e+02 -8.903508045835e+02 2.527926903179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 939524096 MDV= 937046295 LenX= 937046295 LenY= 937041498 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 -18.785658 -9.961624 -9.900079 -9.881357 -9.880391 -0.961040 -0.715261 -0.653251 -0.572639 -0.522928 -0.437197 -0.409508 -0.381061 -0.369483 -0.339277 -0.308278 -0.305896 -0.297574 -0.289555 -0.193721 -0.005515 0.039019 0.109660 0.119181 0.123795 0.136322 0.151129 0.175828 0.183127 0.196687 0.203937 0.228755 0.259342 0.273423 0.289608 0.294257 0.330665 0.359104 0.372972 0.404490 0.409483 0.424767 0.451279 0.513951 0.576493 0.681579 0.690558 0.699872 0.842660 0.856365 0.934626 0.967613 1.002211 1.075528 1.094589 1.108286 1.158000 1.171484 1.211827 1.303902 1.688032 22.361613 22.577789 22.652068 22.676544 41.509834 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-1.21231 -0.04052 0.05740 0.37891 0.02109 -0.86615 0.79186 1.88435 0.39660 -0.01670 1.60038 0.03897 -0.53907 -0.43169 -0.93623 -0.18865 -0.73536 0.47724 -0.19782 0.51226 -0.50532 0.51603 3.41801 -0.86182 1.02463 0.00896 -0.04700 -0.02005 -0.07172 0.10238 0.00033 0.00026 0.00002 0.00011 -0.00003 0.13013 -0.07733 -0.03228 0.09532 -0.18320 0.08915 -0.01308 0.05636 -0.07400 -0.02822 -0.08427 0.02299 -0.11042 0.02950 -0.00009 -0.00215 0.16951 -0.02500 0.00262 -0.04543 0.05988 0.02669 -0.01418 -0.03759 0.01540 0.00079 -0.07606 -0.01098 0.03106 0.06284 0.04459 0.04338 -0.01904 0.08728 -0.02785 -0.06576 -0.00835 0.11704 0.13418 0.07911 0.37366 -0.30089 -0.01222 -0.44003 0.45482 -0.21976 0.03583 -0.91635 0.21064 0.06984 -0.10987 -0.48931 0.16439 -0.31796 -0.18604 -0.59926 -0.01072 0.00489 0.00012 0.00364 -0.02817 0.00050 -0.00046 0.00158 0.00008 0.00013 0.01202 -0.02542 -0.00171 0.05544 -0.09698 0.04666 -0.01282 0.04504 -0.07284 -0.03496 -0.04673 0.03461 -0.09874 0.02743 -0.00150 -0.02435 1.30996 0.01405 0.13132 -0.73547 0.36660 0.29342 -0.08810 -0.09915 0.03143 -0.17442 -0.50028 0.00605 0.08556 0.59273 0.09229 0.21210 0.17089 0.01273 0.22358 -0.37574 0.23297 0.69204 0.14497 -0.22279 -0.06481 0.66710 -0.00124 1.54124 -0.65300 0.47762 -0.46555 0.88500 0.18616 -0.21365 0.42901 -0.20697 0.40089 -0.42074 -0.37074 0.35327 -0.00512 -0.03835 -0.05407 -0.03897 -0.01181 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 1.13232 0.85944 0.94885 0.90201 1.10013 1.10426 1.24630 0.30897 0.37051 0.46823 1.17426 0.81426 0.72786 0.64309 0.84696 0.93786 0.89285 0.06928 0.19296 0.15099 1.17426 0.81442 0.72663 0.67937 0.88304 0.93052 0.88752 0.16735 0.23770 0.17105 1.17461 0.81409 0.78444 0.27157 0.91725 0.77832 0.77984 -0.02799 -0.02702 0.13948 1.17430 0.81440 0.73647 0.57257 0.89780 0.90965 0.85286 0.20816 0.21929 0.34373 0.50941 0.26959 0.51268 0.27480 0.51046 0.27275 0.51129 0.27421 0.50916 0.24914 0.50990 0.28100 0.51051 0.25699 0.48504 0.16601 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 -0.441021 -0.450349 -0.671848 0.395398 -0.729227 0.220996 0.212523 0.216783 0.214499 0.241702 0.209096 0.232499 0.348948 0.00000 -2.34828514e-01 -1.69673460e-01 -7.71855524e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5969 -0.4313 -0.1962 0.7621 -27.1939 -32.6796 -32.2620 -1.6989 3.1671 -1.0545 3.5180 -1.9678 -1.5502 -1.6989 3.1671 -1.0545 -18.1054 3.4428 3.7530 -4.2204 7.7954 -4.6041 -2.2977 4.9646 2.7288 2.2488 -361.2477 -161.6132 -86.7638 -30.7821 19.8415 -22.3161 8.0857 4.1185 15.3311 -86.5167 -78.4515 -40.6349 1.8486 2.2795 -11.7943 0 -232.1189105 3.788E-9 1.223E-4 2.6155285,-1.4629912,-1.1525372,-1.2630871,2.3546743,-0.7839579 C01 [X(C4H8O1)] -0.2348285 -0.1696735 -0.0771856 @ 0.000297912 -0.000332227 0.000145649 0.000217819 -0.000081796 -0.000076399 -0.000037961 -0.000068926 0.000074168 -0.000357973 0.000359431 -0.000021871 0.000029609 -0.000008134 0.000012447 -0.000020628 0.000087627 0.000012618 -0.000022594 -0.000006260 -0.000011342 -0.000007521 -0.000009974 -0.000049135 0.000014717 0.000003156 0.000011574 -0.000018140 0.000051263 -0.000031662 -0.000018453 -0.000008925 -0.000026621 0.000028227 -0.000001361 0.000017719 -0.000105015 0.000016125 -0.000057144 64.04220000000001 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000143854 EM64L-G09RevD.01 19-Jul-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:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27612.inp" -scrdir="/scratch/" chk=000143854-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 000143854 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| 0.000390 0.000122 0.019405 0.008281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 174.5140396105 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:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 2.404003 0.000000 2.982927 1.550348 0.000000 1.414207 1.511269 2.551227 0.000000 2.441601 2.562737 3.629649 1.360548 0.000000 2.631350 1.107603 2.180225 2.137640 3.262960 0.000000 3.342530 1.104188 2.192865 2.137837 2.671878 1.782188 0.000000 3.418579 2.201099 1.104676 2.841828 3.609632 3.104474 2.542337 0.000000 3.962347 2.196750 1.105007 3.502230 4.554691 2.505587 2.544653 1.790495 0.000000 2.668566 2.194378 1.103005 2.798866 4.024195 2.541720 3.107424 1.788417 1.791297 0.000000 2.737716 3.561425 4.529206 2.158377 1.097016 4.177502 3.765390 4.451426 5.522467 4.753607 0.000000 3.426421 2.820623 3.915389 2.132173 1.091672 3.585705 2.476990 3.780879 4.688499 4.553955 1.867095 0.000000 0.990222 3.276350 3.877388 1.990546 2.516244 3.546830 4.102377 4.152487 4.901219 3.541586 2.386873 3.601133 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:3,5,2,4,1/CRV:2.3,4.3/rA:13OCCC3C3HHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s1;/rC:;;;;;;;;;;;;; 7.8322163 3.7466920 2.8901280 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= 1073 LenP2D= 4216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.77D-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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.961621181929 -232.009262008747 -0.047640826818 -232.112942306745 -0.103680297998 -232.116283897396 -0.003341590651 -232.118557686496 -0.002273789100 -232.118927229292 -0.000369542796 -232.118940383130 -0.000013153838 -232.118940933630 -0.000000550501 -232.118905440833 0.000035492798 -232.118905491516 -0.000000050684 -232.118905479116 0.000000012400 -232.118905496156 -0.000000017040 -232.118905496537 -0.000000000381 -232.118905496556 -0.000000000018 -232.118905496557 -0.000000000001 -232.118905497 15 2.309251862284e+02 -8.903508120925e+02 2.527926807570e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364190. IVT= 32548 IEndB= 32548 NGot= 402653184 MDV= 400175271 LenX= 400175271 LenY= 400170474 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3341866. 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= 6.72D+01 5.72D+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= 1.45D+01 1.05D+00. 39 vectors produced by pass 2 Test12= 2.19D-15 2.38D-09 XBig12= 4.49D-02 3.92D-02. 39 vectors produced by pass 3 Test12= 2.19D-15 2.38D-09 XBig12= 4.62D-06 3.67D-04. 13 vectors produced by pass 4 Test12= 2.19D-15 2.38D-09 XBig12= 2.03D-10 2.16D-06. 1 vectors produced by pass 5 Test12= 2.19D-15 2.38D-09 XBig12= 3.32D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 170 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.157 5.744 49.860 5.216 1.471 34.353 88.007 19.454 90.555 13.467 7.195 51.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT114.700S 2017-07-19T07:22:41.000+02:00 -18.78566 -9.96162 -9.90008 -9.88136 -9.88039 -0.96104 -0.71526 -0.65325 -0.57264 -0.52293 -0.43720 -0.40951 -0.38106 -0.36948 -0.33928 -0.30828 -0.30590 -0.29757 -0.28955 -0.19372 -0.00552 0.03902 0.10966 0.11918 0.12380 0.13632 0.15114 0.17583 0.18312 0.19669 0.20394 0.22876 0.25932 0.27341 0.28962 0.29425 0.33068 0.35913 0.37298 0.40450 0.40954 0.42476 0.45136 0.51395 0.57649 0.68159 0.69055 0.69989 0.84266 0.85637 0.93463 0.96761 1.00222 1.07552 1.09459 1.10828 1.15799 1.17149 1.21182 1.30390 1.68805 22.36162 22.57778 22.65207 22.67655 41.50983 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 -0.441066 -0.450404 -0.671856 0.395632 -0.729364 0.220995 0.212522 0.216790 0.214496 0.241696 0.209103 0.232511 0.348946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.092120 -0.016887 0.001126 0.395632 -0.287750 0.00000 -2.56508945e-01 -9.98465742e-02 -1.18697890e-01 5.71572013e+01 5.74435248e+00 4.98603857e+01 5.21625028e+00 1.47143544e+00 3.43531551e+01 -17.5806 -3.7773 0.0003 0.0004 0.0011 17.4789 80.9532 205.6927 238.9554 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 80.9411 205.6752 238.9551 396.9107 437.6891 456.9366 602.7496 692.8818 783.3906 796.8191 851.7269 931.0789 997.8303 1051.2688 1079.2367 1158.3897 1248.9201 1310.4378 1348.2548 1387.2227 1430.8783 1460.9818 1472.8610 1489.9720 1662.1777 2989.3700 2995.4686 3061.5966 3084.7810 3103.2987 3105.1832 3221.9554 3569.0071 2.4201 1.0918 2.8269 2.0997 1.0961 2.4434 2.6161 1.2496 1.6679 1.7075 1.3664 2.1192 1.6096 2.0459 1.6341 1.4575 1.2026 1.3599 2.1521 1.2276 1.1737 1.1009 1.0419 1.0651 5.6618 1.0352 1.0627 1.0983 1.1004 1.1000 1.0661 1.1116 1.0655 0.0093 0.0272 0.0951 0.1949 0.1237 0.3006 0.5600 0.3535 0.6031 0.6387 0.5840 1.0824 0.9442 1.3322 1.1214 1.1523 1.1052 1.3759 2.3049 1.3919 1.4159 1.3845 1.3317 1.3931 9.2163 5.4507 5.6182 6.0658 6.1697 6.2413 6.0563 6.7987 7.9962 1.1222 0.4971 3.2742 1.4249 134.3952 17.1457 7.2922 4.1550 0.5826 6.0445 127.7420 40.3715 23.9451 51.8442 8.4878 94.5326 0.3447 1.0105 15.0192 11.3300 6.0630 7.3384 13.3625 13.7996 129.1886 37.6681 20.8116 9.8715 44.6825 34.0583 8.8626 14.1927 11.6515 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.09 0.03 0.12 0.01 0.12 0.09 -0.02 -0.17 -0.10 0.01 0.04 0.03 0.11 -0.01 -0.14 0.06 0.37 -0.03 -0.01 0.14 0.36 -0.07 -0.46 0.04 -0.01 -0.06 -0.06 -0.02 -0.20 -0.41 0.12 -0.07 -0.22 0.20 0.00 -0.20 -0.08 -0.01 0.04 0.04 -0.02 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