Gaussian 09 GINC-KIMIK2033 CBGUSER 000178239 EM64L-G09RevD.01 14-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 112.04039999999999 0 1 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14776.inp" -scrdir="/scratch/" chk=000178239.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 000178239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 5 5 6 6 6 8 5 13 7 14 7 8 6 7 9 8 10 11 12 1.4212 0.9726 1.3581 0.981 1.224 1.2269 1.5251 1.5149 1.0955 1.5077 1.0963 1.0947 1.1036 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 5 7 1 1 1 6 6 7 5 5 5 8 8 10 2 2 3 4 4 6 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 13 14 6 7 9 7 9 9 8 10 11 10 11 11 3 5 5 6 12 12 107.4963 111.8876 108.4219 108.3567 107.8493 111.2452 111.6201 109.2305 109.9506 110.7496 111.557 108.0836 108.2094 108.1821 123.0177 112.2008 124.7735 123.3769 120.8349 115.7676 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 13 13 13 14 14 1 1 1 7 7 7 9 9 9 1 1 6 6 9 9 5 5 10 10 11 11 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 3 5 8 10 11 8 10 11 8 10 11 2 3 2 3 2 3 4 12 4 12 4 12 173.7947 -65.3461 52.7807 0.3328 179.3464 -58.7459 60.6374 -178.802 -177.8004 -58.4171 62.1435 59.9088 179.2921 -60.1473 177.6626 -3.3443 -63.244 115.7492 60.4185 -120.5883 122.1648 -59.4752 1.1661 179.5261 -115.7687 62.5913 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 69 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1758 LenP2D= 6616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00313 0.00537 0.01096 0.02214 0.03925 0.04151 0.04940 0.05239 0.05541 0.05837 0.08268 0.08970 0.12951 0.14650 0.16321 0.17333 0.18408 0.18560 0.21012 0.21317 0.22695 0.25496 0.28176 0.31561 0.32584 0.33151 0.33820 0.34142 0.34465 0.40211 0.45102 0.51278 0.52149 0.85717 0.92269 RFO step: Lambda=-8.96106691D-08. 1 2 3 0.00153142 0.00000163 0.00000000 0.00000113 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.75291 1.88282 2.62168 1.88134 2.36719 2.36519 2.92459 2.88448 2.09143 2.88990 2.09041 2.09420 2.11229 1.89159 1.92761 1.92968 1.91772 1.87522 1.93908 1.90859 1.89202 1.93929 1.93607 1.93057 1.89526 1.89283 1.86770 2.16136 1.96119 2.16049 2.14775 2.11394 2.02144 -1.86609 0.28050 2.33550 0.00037 3.12467 -0.99936 1.11076 -3.10268 -3.13348 -1.02337 1.04637 1.06195 -3.11112 -1.04138 2.96540 -0.19347 -1.17673 1.94758 0.92087 -2.23800 3.00930 -0.14311 0.87533 -2.27707 -1.14840 1.98238 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00009 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00007 -0.00008 0.00017 0.00000 -0.00011 -0.00006 -0.00025 0.00002 0.00012 -0.00002 -0.00001 0.00002 0.00006 0.00005 -0.00015 -0.00023 0.00004 0.00020 0.00036 -0.00008 -0.00030 0.00013 -0.00004 -0.00006 0.00006 -0.00006 -0.00003 -0.00001 -0.00004 0.00005 0.00015 -0.00001 -0.00013 -0.00380 -0.00347 -0.00369 0.00012 0.00061 -0.00126 -0.00112 -0.00123 -0.00140 -0.00126 -0.00137 -0.00120 -0.00107 -0.00117 0.00191 0.00239 0.00189 0.00238 0.00182 0.00231 -0.00164 -0.00165 -0.00172 -0.00172 -0.00168 -0.00168 0.00011 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00015 0.00016 -0.00003 0.00001 0.00011 -0.00003 0.00004 -0.00015 0.00027 0.00004 0.00003 -0.00051 0.00001 0.00023 0.00018 0.00015 0.00000 0.00017 -0.00026 0.00003 -0.00010 -0.00010 -0.00020 0.00029 -0.00011 0.00012 0.00000 0.00245 0.00251 0.00245 -0.00001 -0.00006 -0.00052 -0.00076 -0.00077 -0.00060 -0.00084 -0.00085 -0.00098 -0.00121 -0.00123 -0.00183 -0.00188 -0.00175 -0.00180 -0.00135 -0.00140 0.00405 0.00440 0.00413 0.00448 0.00438 0.00473 0.00018 -0.00004 0.00017 0.00002 -0.00010 -0.00004 -0.00039 0.00019 0.00008 -0.00001 0.00010 -0.00002 0.00010 -0.00010 0.00012 -0.00019 0.00008 -0.00031 0.00037 0.00015 -0.00012 0.00028 -0.00004 0.00011 -0.00021 -0.00003 -0.00014 -0.00010 -0.00024 0.00035 0.00003 0.00010 -0.00014 -0.00135 -0.00096 -0.00124 0.00011 0.00055 -0.00178 -0.00188 -0.00200 -0.00200 -0.00210 -0.00222 -0.00218 -0.00228 -0.00240 0.00008 0.00051 0.00014 0.00058 0.00047 0.00091 0.00241 0.00275 0.00241 0.00276 0.00270 0.00305 2.75308 1.88278 2.62185 1.88136 2.36708 2.36514 2.92419 2.88467 2.09151 2.88989 2.09051 2.09419 2.11240 1.89149 1.92773 1.92950 1.91780 1.87491 1.93945 1.90873 1.89190 1.93957 1.93604 1.93068 1.89505 1.89280 1.86756 2.16126 1.96096 2.16084 2.14779 2.11405 2.02130 -1.86744 0.27955 2.33426 0.00048 3.12522 -1.00114 1.10888 -3.10469 -3.13549 -1.02547 1.04415 1.05977 -3.11340 -1.04378 2.96548 -0.19296 -1.17659 1.94816 0.92134 -2.23709 3.01171 -0.14036 0.87775 -2.27432 -1.14570 1.98542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000023 0.006379 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.571009e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 5 5 6 6 6 8 5 13 7 14 7 8 6 7 9 8 10 11 12 1.4568 0.9963 1.3873 0.9956 1.2527 1.2516 1.5476 1.5264 1.1067 1.5293 1.1062 1.1082 1.1178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 7 1 1 1 6 6 7 5 5 5 8 8 10 2 2 3 4 4 6 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 13 14 6 7 9 7 9 9 8 10 11 10 11 11 3 5 5 6 12 12 108.38 110.4439 110.5627 109.8773 107.4419 111.1013 109.3539 108.4046 111.113 110.9289 110.6134 108.5904 108.4511 107.0112 123.8369 112.3681 123.7871 123.0572 121.12 115.8199 -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 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 13 13 13 14 14 1 1 1 7 7 7 9 9 9 1 1 6 6 9 9 5 5 10 10 11 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 7 9 3 5 8 10 11 8 10 11 8 10 11 2 3 2 3 2 3 4 12 4 12 4 -106.9192 16.0716 133.8143 0.0212 179.0305 -57.2589 63.6417 -177.7707 -179.5355 -58.6348 59.9527 60.8453 -178.2541 -59.6666 169.905 -11.0851 -67.4218 111.5881 52.762 -128.2281 172.4201 -8.1994 50.153 -130.4665 -65.7987 -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 0 112.04039999999999 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.594323 0.000000 2.683551 2.270266 0.000000 3.447413 5.348151 5.466762 0.000000 1.421222 2.386279 2.430692 3.460498 0.000000 2.390793 2.941548 3.452843 2.411119 1.525145 0.000000 2.381400 1.358102 1.223977 4.742935 1.514944 2.509102 0.000000 2.835008 4.331865 4.722639 1.226882 2.483597 1.507658 3.834280 0.000000 2.043142 2.659674 3.124702 3.878756 1.095494 2.181142 2.142058 2.750925 0.000000 2.663783 3.303234 3.408984 2.523065 2.170869 1.096299 2.755425 2.121557 3.089584 0.000000 3.353696 2.688808 3.890779 3.071042 2.179724 1.094660 2.796232 2.121973 2.544597 1.774568 0.000000 3.252123 4.607910 5.222197 2.027594 2.807979 2.222058 4.234189 1.103586 2.624498 3.092480 2.558131 0.000000 0.972562 3.807510 2.656657 4.343149 1.948554 3.231620 2.571845 3.679344 2.231073 3.573210 4.089020 3.907432 0.000000 4.325754 0.981050 2.393584 6.229990 3.259206 3.826951 1.949429 5.264280 3.568475 4.021736 3.556413 5.584018 4.445698 0.000000 4.3368220 1.1475312 0.9857347 -9.99462 -9.99343 -9.92328 -1.05919 -0.98305 -0.97824 -0.96366 -0.74837 -0.66188 -0.58311 -0.53869 -0.50546 -0.48390 -0.45121 -0.42888 -0.41133 -0.39835 -0.38220 -0.36137 -0.35576 -0.33429 -0.30749 -0.30130 -0.25713 -0.24748 -0.21075 -0.08095 -0.05971 0.02034 0.03033 0.09250 0.10393 0.11493 0.12719 0.14271 0.15278 0.17802 0.20396 0.22524 0.22671 0.27918 0.28966 0.29679 0.31247 0.32815 0.35154 0.35379 0.39327 0.40739 0.44697 0.45647 0.49886 0.52768 0.55669 0.59195 0.61192 0.62714 0.65823 0.68865 0.72810 0.74137 0.75918 0.78770 0.80178 0.83411 0.84358 0.87083 0.92070 0.97501 1.01534 1.04647 1.10223 1.14535 1.16714 1.28515 1.54018 1.62382 1.65451 1.70104 22.33475 22.46751 22.54382 22.61908 41.42912 41.47567 41.50155 41.51652 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 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 -18.83391 -18.78554 -18.78102 -18.77265 -10.05299 -9.99462 -9.99343 -9.92328 -1.05919 -0.98305 -0.97824 -0.96366 -0.74837 -0.66188 -0.58311 -0.53869 -0.50546 -0.48390 -0.45121 -0.42888 -0.41133 -0.39835 -0.38220 -0.36137 -0.35576 -0.33429 -0.30749 -0.30130 -0.25713 -0.24748 -0.21075 -0.08095 -0.05971 0.02034 0.03033 0.09250 0.10393 0.11493 0.12719 0.14271 0.15278 0.17802 0.20396 0.22524 0.22671 0.27918 0.28966 0.29679 0.31247 0.32815 0.35154 0.35379 0.39327 0.40739 0.44697 0.45647 0.49886 0.52768 0.55669 0.59195 0.61192 0.62714 0.65823 0.68865 0.72810 0.74137 0.75918 0.78770 0.80178 0.83411 0.84358 0.87083 0.92070 0.97501 1.01534 1.04647 1.10223 1.14535 1.16714 1.28515 1.54018 1.62382 1.65451 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0.05174 0.02682 -0.01642 0.06366 -0.01932 -0.08403 -0.12527 -0.07647 0.07224 -0.03786 0.01527 -0.13163 0.04623 0.02706 0.01140 -0.08496 0.18498 -0.30588 -0.19881 0.00490 0.21955 0.01331 0.15807 -0.59869 1.00686 -0.48167 0.11263 0.51132 -0.10950 0.35460 -0.13693 -0.05062 0.02661 0.01728 -0.00188 0.00571 -0.00415 -0.00935 0.01559 0.00393 0.00007 0.00021 0.00063 0.00100 0.00023 0.00276 0.00033 0.00107 -0.00298 -0.01765 -0.01414 -0.00906 0.00325 0.01227 0.01643 0.05887 0.02006 0.02171 -0.04771 -0.01425 -0.05150 -0.02765 -0.04407 0.08352 0.10238 -0.02760 0.02689 0.01805 -0.04077 0.00193 0.33738 0.00821 0.00299 -0.00710 -0.04693 0.16994 -0.99724 0.01257 -0.05792 -0.26430 -0.00911 0.34305 0.83573 0.03646 0.49591 -0.56114 -0.29095 0.92719 -0.09585 2.09842 1.44535 -0.44770 -0.11647 0.59595 -0.80870 0.90074 -0.48184 -0.77232 -0.57652 -0.19144 0.16237 -0.06908 -0.30881 -1.00739 -0.58160 0.13270 -0.27960 -0.70409 0.32959 1.30667 -0.63404 -0.00009 -0.90438 -0.43387 -0.33363 1.56410 -1.94889 1.34605 -0.43654 -1.26488 -0.04601 -1.25058 0.66887 -0.33138 -0.08515 -0.11712 0.00453 -0.00389 -0.01706 0.01528 -0.11757 0.00280 -0.00007 -0.00001 0.00029 -0.00003 -0.00014 0.00019 0.00013 0.00008 0.01332 0.08918 -0.04342 -0.08634 -0.08567 0.02930 0.12017 -0.01526 0.17385 -0.02994 -0.02973 -0.03523 0.09344 -0.04218 0.01470 0.03865 0.02836 -0.01620 -0.13638 -0.04267 0.00524 -0.00624 0.00278 0.00504 -0.00952 -0.01630 0.14525 0.05158 0.01738 0.00678 -0.11482 -0.00697 -0.00330 -0.01242 0.01424 0.00771 -0.03023 0.02706 0.03074 0.01299 0.07864 0.00612 -0.07274 -0.07254 -0.06139 0.03573 0.07333 -0.03396 0.05845 0.03784 -0.10796 -0.02708 -0.20527 -0.06032 0.28657 -0.11399 -0.02129 0.35121 -0.21960 -0.07478 -0.16986 0.13619 0.01903 0.37417 0.46656 0.22073 -0.47246 0.76472 0.53160 0.19263 -0.26390 0.00582 -0.13180 0.18478 0.33229 -0.52403 0.00023 -0.01284 -0.00570 0.00059 -0.00090 -0.02072 -0.01370 0.01139 0.00021 -0.00004 0.00060 -0.00016 0.00004 0.00048 0.00049 0.00151 -0.00470 0.00529 -0.00537 -0.00140 -0.03108 0.01000 0.05360 -0.00747 0.10074 -0.02197 -0.02677 0.00465 0.06491 -0.04790 0.00529 0.01433 0.01083 -0.02117 -0.08290 -0.01192 0.01232 0.01617 0.01244 0.00849 -0.00411 -0.07965 1.07472 0.26704 0.09840 0.08388 -1.25957 -0.29940 0.05284 -0.09402 0.28070 -0.09294 -0.04858 0.29914 0.29969 -0.09935 0.03187 -0.29000 -0.08280 -0.43273 0.37892 0.44323 0.37685 -0.57994 0.26401 0.23198 0.20895 0.08458 -0.21550 0.06179 0.08598 0.26588 0.25273 -0.36493 0.15870 -0.28751 0.77190 -0.45151 0.47151 -1.11831 -1.21986 -0.60168 0.32307 -0.57807 0.21298 0.20950 0.08010 -0.43144 -0.12030 0.05289 -0.36249 0.11854 -0.03595 -0.02741 -0.02979 -0.04558 -0.02369 -0.01241 0.00377 0.02096 0.00033 -0.00002 0.00005 -0.00003 0.00038 0.00011 0.00009 -0.00002 0.08994 -0.05789 0.04085 -0.05805 -0.05247 0.12330 -0.17602 -0.00470 0.08078 0.04490 0.01492 -0.09022 0.01709 -0.02194 0.04479 0.08566 -0.06639 0.02839 0.04587 0.01307 0.00990 -0.03537 -0.00436 0.00732 0.00721 0.19907 0.00702 0.04514 -0.02245 0.03286 -0.01921 0.00296 -0.06336 -0.06154 -0.02537 0.07054 -0.02353 0.03323 -0.07763 0.00403 0.00548 0.03102 -0.05928 -0.03585 0.11242 -0.04883 0.02415 -0.04972 -0.06977 -0.02851 -0.01798 0.30624 0.14201 -0.02901 0.09705 0.03588 -0.24015 0.05002 0.31098 -0.19889 0.01196 -0.18568 -0.00008 0.69367 -0.58084 0.26341 -0.59987 -0.31931 -0.15958 -0.11224 -0.37671 0.20811 -0.41357 -0.23737 -0.41345 -0.21184 -0.01575 0.00365 0.00419 0.00391 -0.02594 0.00845 0.00072 0.01090 0.00037 -0.00006 0.00005 -0.00001 -0.00049 0.00015 0.00194 0.00019 0.00606 0.00080 -0.00252 0.00889 -0.02251 0.05190 -0.08205 -0.00261 0.05574 0.03087 -0.00344 -0.03851 0.01050 -0.01828 0.01967 0.05398 -0.05016 0.01781 0.04942 0.01808 -0.00964 -0.04517 -0.00383 0.04263 0.05060 1.33944 0.17541 0.44444 -0.18782 0.33928 0.18377 -0.14703 -0.54691 -0.60784 -0.31201 0.27620 -0.00636 0.27661 -0.23782 -0.16170 -0.03162 0.43515 -0.18300 0.52601 0.66142 -0.21773 -0.22082 -0.02623 0.20811 -0.01945 0.04030 0.15528 0.15656 -0.03384 0.02686 -0.25353 0.63009 -0.15179 -0.96053 0.77414 -0.39287 0.63934 -0.47621 -1.07077 0.82537 -0.49217 0.02646 -0.29179 0.20327 0.75791 -0.34639 0.37461 0.21319 0.16681 0.27546 0.22765 -0.01768 -0.01002 -0.08632 0.03446 -0.00672 -0.00072 -0.00037 -0.00009 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13231 0.85948 0.94576 0.90804 1.23072 0.97124 1.26033 0.44050 0.20835 0.45339 1.13228 0.85946 0.95020 0.86568 1.11087 1.11838 1.25108 0.31336 0.31560 0.48539 1.13251 0.85918 0.97853 0.83585 1.18711 1.18082 1.02277 0.33694 0.33539 0.32773 1.13254 0.85915 0.98309 0.84460 1.18625 0.93438 1.25104 0.29678 0.31584 0.34755 1.17433 0.81411 0.74710 0.54119 0.87888 0.76166 0.95649 0.09213 -0.00444 0.16451 1.17421 0.81413 0.73487 0.61878 0.86138 0.92240 0.93175 0.04690 0.18525 0.17402 1.17459 0.81390 0.81446 0.19212 0.90649 0.79678 0.76414 0.13578 0.11002 0.16142 1.17464 0.81396 0.80264 0.43360 0.87720 0.66967 0.93568 0.07232 0.13953 0.11916 0.51793 0.24940 0.50716 0.23450 0.50705 0.23981 0.51830 0.32086 0.49527 0.14264 0.47543 0.13350 -3.2205 -2.8445 -2.9289 5.2001 -54.6725 -45.5259 -43.8212 1.3753 -1.8541 -5.0969 -6.6659 2.4807 4.1853 1.3753 -1.8541 -5.0969 -58.0420 6.3839 0.3585 -4.3373 -26.7706 -12.4033 0.6441 2.8732 -3.0713 8.6450 -1068.1447 -230.2854 -94.9930 61.8529 -25.9430 -3.6527 -14.6641 2.7130 -0.0760 -184.1069 -183.7638 -55.1039 -14.0288 2.4672 -2.9628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.672120 0.000000 2.747857 2.330073 0.000000 4.069616 5.385945 5.813590 0.000000 1.456775 2.422055 2.454729 3.722519 0.000000 2.470035 3.021314 3.464707 2.448120 1.547625 0.000000 2.442170 1.387333 1.252661 4.963543 1.526402 2.534954 0.000000 2.933203 4.413873 4.777524 1.251602 2.537487 1.529269 3.890773 0.000000 2.076914 2.626096 3.187028 4.005914 1.106735 2.180657 2.149766 2.784171 0.000000 2.775032 3.410933 3.402264 2.714344 2.200429 1.106198 2.788436 2.154286 3.106223 0.000000 3.429793 2.735018 3.882092 2.805165 2.197928 1.108204 2.794876 2.153958 2.526503 1.780191 0.000000 2.714398 4.748730 4.990223 2.064472 2.616189 2.253245 4.127203 1.117778 2.552566 3.015315 2.926741 0.000000 0.996347 3.737008 2.189773 4.789268 2.007545 3.024585 2.364300 3.731260 2.795064 3.030267 3.947160 3.658325 0.000000 4.402354 0.995561 2.434972 6.284023 3.295377 3.901930 1.969948 5.349852 3.557193 4.116903 3.599542 5.716107 4.280927 0.000000 4.0160204 1.0820313 0.9203424 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1755 LenP2D= 6572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.28D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -456.128319333506 -456.190737886333 -0.062418552826 -456.273036746907 -0.082298860575 -455.698005451694 0.575031295214 -456.297467968749 -0.599462517056 -456.354932779319 -0.057464810570 -456.356496473914 -0.001563694595 -456.356624909671 -0.000128435758 -456.356630544748 -0.000005635076 -456.356583536492 0.000047008256 -456.356583085469 0.000000451023 -456.356583605890 -0.000000520421 -456.356583612564 -0.000000006674 -456.356583615217 -0.000000002653 -456.356583615574 -0.000000000358 -456.356583615610 -0.000000000036 -456.356583615620 -0.000000000010 -456.356583616 17 4.549525361010e+02 -1.819531113411e+03 5.345713710155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26703045e+00 -1.11911690e+00 -1.15232475e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 6 6 6 6 1 1 1 1 1 1 0.021253133 0.013253925 0.009076258 0.004866925 -0.028075101 -0.010614612 -0.023031001 0.027335976 0.014625751 0.028647894 0.010853523 0.018880979 -0.004020692 -0.006930561 -0.002691430 0.003644933 0.000442434 0.003469424 0.012181032 -0.006156828 -0.004834076 -0.014923553 -0.006427133 -0.007769502 -0.000991657 -0.013033626 -0.009542757 -0.001833045 0.002543001 0.004392309 -0.005393307 -0.006512927 -0.002928638 -0.000979971 -0.001211302 -0.012410141 -0.008903384 0.015045421 -0.004151298 -0.010517306 -0.001126803 0.004497733 0.028647894 0.011986541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.369368274083 -456.369659144591 -0.000290870508 -456.369661768554 -0.000002623962 -456.369662362969 -0.000000594415 -456.369663309206 -0.000000946237 -456.369705845939 -0.000042536733 -456.369705875095 -0.000000029156 -456.369705883866 -0.000000008771 -456.369705892521 -0.000000008655 -456.369705896913 -0.000000004392 -456.369705896994 -0.000000000080 -456.369705897003 -0.000000000009 -456.369705897008 -0.000000000005 -456.369705897 13 4.544228082866e+02 -1.803281501368e+03 5.266683846680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -18.847673 -18.805214 -18.780716 -18.778245 -10.071196 -10.001455 -9.997565 -9.932484 -1.055407 -0.979617 -0.970499 -0.951090 -0.744657 -0.662171 -0.579898 -0.543529 -0.499508 -0.470232 -0.456545 -0.436238 -0.409981 -0.397411 -0.385894 -0.371317 -0.363238 -0.327473 -0.312929 -0.309705 -0.274622 -0.245128 -0.215746 -0.091330 -0.081054 0.005286 0.036467 0.080353 0.097055 0.107996 0.117446 0.139161 0.147511 0.177115 0.188700 0.212445 0.229644 0.249316 0.270036 0.296351 0.306286 0.309002 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13234 0.85949 0.94550 0.90869 1.21369 0.95301 1.27552 0.45511 0.23429 0.47124 1.13235 0.85938 0.95445 0.88380 1.10394 1.10064 1.24500 0.31663 0.32325 0.48235 1.13256 0.85915 0.97843 0.85580 1.18233 1.14962 1.03806 0.35620 0.32553 0.35832 1.13258 0.85911 0.98321 0.85791 1.16132 0.97353 1.21967 0.28383 0.34532 0.36762 1.17439 0.81411 0.74459 0.55873 0.86576 0.75413 0.94807 0.06871 0.02279 0.19494 1.17428 0.81418 0.73439 0.61693 0.85235 0.92803 0.90528 0.05289 0.20973 0.14485 1.17467 0.81391 0.81259 0.23402 0.89384 0.78905 0.74504 0.12888 0.09213 0.16729 1.17472 0.81402 0.80697 0.45834 0.87468 0.67406 0.89888 0.05372 0.14095 0.13711 0.50970 0.23484 0.50333 0.23967 0.50105 0.23572 0.50972 0.29435 0.47188 0.15973 0.46909 0.13617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C H H H H H H -0.448876 -0.401788 -0.235991 -0.184100 -0.146217 -0.432897 0.148580 -0.033461 0.255465 0.256995 0.263229 0.195929 0.368395 0.394736 0.00000 -1.42522533e+00 -6.78571395e-01 -9.82857362e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6226 -1.7248 -0.2498 4.0200 -56.1020 -47.3293 -46.1181 7.0641 -3.1383 1.3876 -6.2523 2.5205 3.7317 7.0641 -3.1383 1.3876 -71.3447 16.6766 16.6130 -7.8142 -6.8680 -5.5879 0.0437 0.8461 11.1137 8.8248 -1162.1776 -249.1124 -112.1188 159.7463 -42.3393 30.6757 21.3560 -6.8735 27.3812 -207.4940 -191.1495 -71.5019 -0.4763 -5.7606 13.6949 0 -456.3697059 6.674E-9 3.375E-5 -4.6483964,1.8739469,2.7744496,5.2519886,-2.3332143,1.0316457 C01 [X(C4H6O4)] -1.4252253 -0.6785714 -0.0982857 @ 0.000053303 0.000013673 0.000016600 -0.000000129 0.000055732 0.000000541 -0.000039725 -0.000007113 0.000005227 0.000025828 -0.000017408 0.000015422 0.000054478 -0.000109118 0.000034313 -0.000012108 0.000039424 -0.000091893 -0.000028421 -0.000018847 0.000043675 0.000000618 -0.000038756 0.000005274 -0.000005776 0.000023456 -0.000033528 0.000008869 0.000033328 0.000019486 0.000001370 0.000023040 0.000012684 -0.000025206 0.000036916 -0.000008624 -0.000022253 -0.000014814 -0.000022532 -0.000010848 -0.000019512 0.000003354 112.04039999999999 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000178239 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.04039999999999 0 1 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13494.inp" -scrdir="/scratch/" chk=000178239-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 000178239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000118 0.000036 0.053752 0.013355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.729092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 365.8206179824 92 216 92 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.672120 0.000000 2.747857 2.330073 0.000000 4.069616 5.385945 5.813590 0.000000 1.456774 2.422055 2.454729 3.722519 0.000000 2.470035 3.021315 3.464707 2.448119 1.547626 0.000000 2.442170 1.387333 1.252662 4.963543 1.526402 2.534954 0.000000 2.933203 4.413874 4.777524 1.251602 2.537488 1.529269 3.890772 0.000000 2.076914 2.626096 3.187028 4.005913 1.106735 2.180657 2.149765 2.784171 0.000000 2.775032 3.410933 3.402264 2.714344 2.200429 1.106198 2.788436 2.154286 3.106223 0.000000 3.429793 2.735018 3.882092 2.805164 2.197928 1.108203 2.794875 2.153958 2.526503 1.780190 0.000000 2.714398 4.748730 4.990224 2.064471 2.616190 2.253245 4.127203 1.117778 2.552567 3.015315 2.926740 0.000000 0.996348 3.737008 2.189773 4.789268 2.007545 3.024585 2.364300 3.731260 2.795064 3.030266 3.947159 3.658325 0.000000 4.402354 0.995560 2.434972 6.284023 3.295377 3.901930 1.969948 5.349853 3.557193 4.116903 3.599542 5.716107 4.280927 0.000000 C4H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/CRV:2.3,4.3,5.1,8.1/rA:14OOO1O1CCC3C3HHHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s5;s6;s6;s8;s1;s2;/rC:;;;;;;;;;;;;;; 4.0160210 1.0820314 0.9203424 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= 1830 NPrTT= 9502 LenC2= 1755 LenP2D= 6572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.28D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -456.149585679596 -456.207182455038 -0.057596775442 -456.283104673570 -0.075922218532 -455.717123119081 0.565981554489 -456.313415930913 -0.596292811832 -456.366933617757 -0.053517686844 -456.369514183429 -0.002580565672 -456.369669609805 -0.000155426376 -456.369671872852 -0.000002263047 -456.369677337444 -0.000005464592 -456.369717353671 -0.000040016227 -456.369717298145 0.000000055527 -456.369717391969 -0.000000093824 -456.369717399032 -0.000000007063 -456.369717401061 -0.000000002029 -456.369717401154 -0.000000000093 -456.369717401155 -0.000000000001 -456.369717401166 -0.000000000011 -456.369717401 18 4.544227374970e+02 -1.803281404565e+03 5.266683316849e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 402653184 MDV= 393455178 LenX= 393455178 LenY= 393446273 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10098028. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.20D-15 2.22D-09 XBig12= 1.05D+02 4.43D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 5.06D+01 1.75D+00. 42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 1.13D-01 8.83D-02. 42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 9.53D-05 1.29D-03. 28 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 7.93D-09 8.75D-06. 4 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 7.80D-13 1.82D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 200 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.346 0.175 52.862 -2.693 -1.238 41.266 119.746 10.685 97.200 -4.871 -9.457 72.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.400S 2017-09-14T02:19:33.000+02:00 -18.84767 -18.80521 -18.78072 -18.77825 -10.07120 -10.00146 -9.99757 -9.93249 -1.05541 -0.97962 -0.97050 -0.95109 -0.74466 -0.66217 -0.57990 -0.54353 -0.49951 -0.47023 -0.45655 -0.43624 -0.40998 -0.39741 -0.38589 -0.37132 -0.36324 -0.32747 -0.31293 -0.30971 -0.27462 -0.24513 -0.21575 -0.09133 -0.08105 0.00528 0.03647 0.08035 0.09705 0.10800 0.11744 0.13916 0.14751 0.17711 0.18870 0.21244 0.22964 0.24932 0.27003 0.29635 0.30629 0.30900 0.34369 0.34795 0.38630 0.39552 0.40362 0.44595 0.46146 0.49661 0.54705 0.58439 0.59093 0.61396 0.66935 0.68987 0.70618 0.75083 0.77340 0.78877 0.79240 0.81971 0.84098 0.88135 0.91252 0.93769 0.97150 1.01158 1.11940 1.13257 1.15032 1.27753 1.53407 1.62409 1.63468 1.66820 22.31965 22.43499 22.52990 22.60345 41.41626 41.46698 41.49438 41.50715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C H H H H H H -0.448883 -0.401793 -0.235995 -0.184105 -0.146217 -0.432968 0.148604 -0.033447 0.255471 0.257013 0.263254 0.195935 0.368397 0.394734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O C C C C -0.080486 -0.007058 -0.235995 -0.184105 0.109254 0.087298 0.148604 0.162488 0.00000 1.36720207e+00 -7.46355456e-01 2.73961877e-01 7.33456781e+01 1.74747988e-01 5.28617180e+01 -2.69333004e+00 -1.23841825e+00 4.12656838e+01 -52.0292 -6.5050 -0.0008 0.0010 0.0010 3.2499 5.6765 48.2187 88.1179 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 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 -51.9446 48.1764 88.1030 133.2480 239.5506 289.2967 319.0958 367.7681 448.5303 498.5866 594.4348 609.1732 686.1394 715.2701 850.3272 931.4922 1025.1806 1031.7560 1061.0305 1087.4273 1188.0399 1219.9324 1262.8769 1296.3846 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