Gaussian 09 GINC-KIMIK2099 CBGUSER 000144244 EM64L-G09RevD.01 19-Jul-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 94.0483 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13978.inp" -scrdir="/scratch/" chk=000144244.chk nprocshared=8 mem=21GB #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 000144244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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 4 4 4 4 5 5 6 6 7 7 3 5 3 5 6 8 9 10 11 7 12 13 14 1.4227 1.4216 1.3361 1.5242 1.5019 1.0969 1.0958 1.0975 1.0982 1.3378 1.087 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 1 5 5 5 6 6 8 1 1 1 4 4 10 4 4 7 6 6 13 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 2 6 8 9 8 9 9 4 10 11 10 11 11 7 12 12 13 14 14 108.7178 110.9145 111.785 109.1919 109.446 110.0502 108.7999 107.4673 109.665 109.6874 109.9617 108.9432 110.0247 108.5357 124.0414 117.3561 118.5944 120.4141 121.5786 118.0073 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 5 3 3 3 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 4 4 12 12 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 4 10 11 1 10 11 1 10 11 1 10 11 7 12 7 12 7 12 13 14 13 14 179.998 -179.998 60.3978 -58.8884 61.5243 -178.4166 -59.5472 -60.4849 59.5742 178.4436 -177.8684 -57.8093 61.0601 -122.37 58.6778 -0.8551 -179.8073 116.6467 -62.3054 -179.486 0.5621 -0.546 179.5021 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 66 100 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= 1596 NPrTT= 8169 LenC2= 1537 LenP2D= 5786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.21D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00333 0.00505 0.01652 0.02914 0.02993 0.04016 0.04456 0.04840 0.05522 0.05626 0.09250 0.10946 0.12268 0.14100 0.15058 0.15858 0.16001 0.16008 0.20348 0.22134 0.22635 0.23338 0.28496 0.31705 0.32958 0.33624 0.34106 0.34375 0.34934 0.35354 0.35471 0.37249 0.48592 0.61859 0.75332 RFO step: Lambda=-1.38561536D-08. 1 2 3 0.00230365 0.00000368 0.00000000 0.00000250 0.00000004 0.00000004 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 2.92029 2.79210 2.31809 2.92078 2.86055 2.08865 2.09823 2.08674 2.09231 2.56392 2.08098 2.07068 2.07297 1.88956 1.93348 1.96955 1.90238 1.86950 1.92919 1.91715 1.87268 1.93883 1.83350 1.90195 1.93849 1.93993 1.90785 2.18062 2.02359 2.07894 2.12303 2.12116 2.03898 3.07912 -1.63596 2.54977 0.50705 1.24660 -3.00259 -0.87435 -0.90371 1.13028 -3.02466 -2.92458 -0.89059 1.23766 -2.07207 1.06151 0.06327 -3.08632 2.12645 -1.02315 3.14098 0.00514 0.00762 -3.12822 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00013 -0.00022 -0.00003 0.00018 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00008 0.00002 -0.00009 -0.00006 0.00002 0.00002 0.00004 0.00008 -0.00010 0.00013 -0.00005 -0.00001 -0.00003 0.00007 0.00001 0.00005 -0.00006 -0.00003 -0.00002 0.00005 -0.00023 -0.00078 -0.00080 -0.00091 0.00034 0.00044 0.00050 0.00043 0.00053 0.00058 0.00035 0.00045 0.00051 0.00347 0.00323 0.00333 0.00310 0.00347 0.00324 -0.00027 -0.00064 -0.00003 -0.00040 0.00009 0.00004 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00013 0.00000 -0.00009 -0.00009 0.00002 0.00002 0.00012 0.00002 0.00007 0.00006 0.00005 -0.00010 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00028 -0.00032 -0.00027 -0.00026 0.00025 0.00030 0.00015 0.00035 0.00040 0.00025 0.00035 0.00041 0.00025 0.00073 0.00046 0.00057 0.00030 0.00068 0.00041 -0.00041 0.00009 -0.00013 0.00037 0.00022 -0.00018 -0.00005 0.00020 -0.00004 -0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00019 -0.00015 0.00005 0.00004 0.00016 0.00011 -0.00002 0.00019 -0.00001 -0.00011 -0.00005 0.00001 0.00002 0.00004 -0.00006 -0.00002 -0.00001 0.00003 0.00004 -0.00110 -0.00107 -0.00118 0.00059 0.00074 0.00065 0.00078 0.00093 0.00083 0.00070 0.00085 0.00076 0.00420 0.00369 0.00390 0.00340 0.00416 0.00365 -0.00068 -0.00055 -0.00016 -0.00003 2.92051 2.79192 2.31805 2.92098 2.86051 2.08863 2.09817 2.08675 2.09232 2.56392 2.08097 2.07068 2.07296 1.88962 1.93350 1.96936 1.90223 1.86955 1.92923 1.91731 1.87278 1.93881 1.83369 1.90195 1.93838 1.93988 1.90786 2.18064 2.02363 2.07889 2.12301 2.12115 2.03901 3.07916 -1.63705 2.54870 0.50588 1.24719 -3.00185 -0.87370 -0.90294 1.13121 -3.02383 -2.92388 -0.88973 1.23842 -2.06787 1.06521 0.06718 -3.08293 2.13060 -1.01950 3.14030 0.00459 0.00747 -3.12824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.009833 0.002304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.398149e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 4 4 4 4 5 5 6 6 7 7 3 5 3 5 6 8 9 10 11 7 12 13 14 1.5454 1.4775 1.2267 1.5456 1.5137 1.1053 1.1103 1.1043 1.1072 1.3568 1.1012 1.0958 1.097 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 1 5 5 5 6 6 8 1 1 1 4 4 10 4 4 7 6 6 13 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 2 6 8 9 8 9 9 4 10 11 10 11 11 7 12 12 13 14 14 108.264 110.7801 112.8467 108.9982 107.1145 110.5346 109.8448 107.2965 111.087 105.0521 108.9737 111.0672 111.1497 109.312 124.9406 115.9431 119.1148 121.6408 121.5336 116.8249 -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 5 3 3 3 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 4 4 12 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 2 4 10 11 1 10 11 1 10 11 1 10 11 7 12 7 12 7 12 13 14 13 176.4206 -93.7335 146.0911 29.0521 71.4248 -172.0358 -50.0965 -51.779 64.7603 -173.3004 -167.5662 -51.0268 70.9125 -118.721 60.8203 3.6254 -176.8333 121.8363 -58.6224 179.9648 0.2942 0.4369 -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 94.0483 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.273030 0.000000 1.422735 1.336146 0.000000 2.408827 4.681506 3.668944 0.000000 1.421615 3.504562 2.311555 1.524178 0.000000 2.917217 5.014637 4.217323 1.501864 2.505554 0.000000 3.613797 5.506901 4.974253 2.508906 3.583849 1.337765 0.000000 2.661464 4.831209 3.973925 1.096891 2.150692 2.142044 2.628005 0.000000 3.351011 5.590777 4.458406 1.095850 2.153168 2.125384 3.180675 1.767953 0.000000 2.068016 3.799308 2.561441 2.147942 1.097485 3.443795 4.478434 2.466535 2.458402 0.000000 2.071950 3.795439 2.553479 2.162284 1.098191 2.755133 3.993624 3.063654 2.496202 1.782353 0.000000 3.343538 5.267583 4.431337 2.222083 2.846800 1.087038 2.088838 3.104153 2.573161 3.845524 2.656879 0.000000 4.393630 6.079631 5.663236 3.491504 4.458755 2.105869 1.084500 3.709180 4.086286 5.428114 4.700349 2.407145 0.000000 3.806025 5.646667 5.205261 2.765014 3.894020 2.117704 1.084342 2.425924 3.476645 4.624555 4.542789 3.067976 1.859132 0.000000 5.7590054 1.2541899 1.0860765 -9.91146 -9.89549 -1.07662 -0.96740 -0.75440 -0.69246 -0.62957 -0.57163 -0.51573 -0.47705 -0.45901 -0.43908 -0.41275 -0.40050 -0.37953 -0.36340 -0.33678 -0.31857 -0.31189 -0.27714 -0.23746 -0.22999 -0.15134 -0.02829 0.02470 0.07782 0.09131 0.10582 0.11802 0.12289 0.14348 0.15119 0.15735 0.17956 0.19426 0.21740 0.25533 0.27243 0.28831 0.30291 0.30916 0.32089 0.35907 0.37610 0.38026 0.39944 0.44100 0.45861 0.47821 0.50329 0.53962 0.58336 0.59525 0.61991 0.66407 0.68088 0.74368 0.78224 0.85161 0.89841 0.91910 0.96008 1.02998 1.07384 1.08040 1.09486 1.13556 1.19675 1.26535 1.35542 1.52803 1.67371 22.38644 22.49816 22.62070 22.69059 31.20911 41.41651 41.45302 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 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 -18.84705 -18.82255 -14.15680 -9.97096 -9.91992 -9.91146 -9.89549 -1.07662 -0.96740 -0.75440 -0.69246 -0.62957 -0.57163 -0.51573 -0.47705 -0.45901 -0.43908 -0.41275 -0.40050 -0.37953 -0.36340 -0.33678 -0.31857 -0.31189 -0.27714 -0.23746 -0.22999 -0.15134 -0.02829 0.02470 0.07782 0.09131 0.10582 0.11802 0.12289 0.14348 0.15119 0.15735 0.17956 0.19426 0.21740 0.25533 0.27243 0.28831 0.30291 0.30916 0.32089 0.35907 0.37610 0.38026 0.39944 0.44100 0.45861 0.47821 0.50329 0.53962 0.58336 0.59525 0.61991 0.66407 0.68088 0.74368 0.78224 0.85161 0.89841 0.91910 0.96008 1.02998 1.07384 1.08040 1.09486 1.13556 1.19675 1.26535 1.35542 1.52803 1.67371 22.38644 22.49816 22.62070 22.69059 31.20911 41.41651 41.45302 0.58050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09125 0.08300 0.01450 -0.00054 0.03457 0.04861 0.00833 0.00790 -0.00479 0.02507 0.00478 0.00100 0.02629 -0.00127 0.01047 0.02542 0.01731 -0.00087 -0.00041 -0.00985 0.00013 0.00175 -0.05762 0.02367 0.01633 -0.00236 0.00168 -0.00913 0.00317 -0.00309 0.00296 -0.00468 -0.01176 0.00008 0.00342 -0.00131 -0.00030 0.00697 0.00178 -0.01565 -0.01219 -0.00906 -0.00485 0.01038 -0.00488 -0.00968 0.00249 -0.00286 0.00722 0.01574 -0.02188 -0.00184 -0.00032 0.01558 0.00898 -0.01842 -0.00881 0.01053 -0.00477 -0.01262 -0.00861 0.00068 0.00859 -0.01021 -0.02620 -0.00358 -0.02201 -0.01917 -0.03254 0.13976 0.00029 -0.00222 0.00040 0.00030 0.00019 0.32182 -1.70052 0.45931 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.12120 0.11040 0.01940 -0.00066 0.04645 0.06532 0.01118 0.01050 -0.00644 0.03371 0.00639 0.00136 0.03541 -0.00170 0.01389 0.03399 0.02318 -0.00118 -0.00046 -0.01323 0.00018 0.00250 -0.07784 0.03092 0.02198 -0.00259 0.00197 -0.01213 0.00393 -0.00395 0.00435 -0.00591 -0.01574 -0.00025 0.00530 -0.00163 -0.00075 0.01008 0.00259 -0.02299 -0.01826 -0.01194 -0.00641 0.01570 -0.00736 -0.01083 0.00467 -0.00277 0.01108 0.02264 -0.03214 -0.00200 -0.00055 0.02275 0.01295 -0.02551 -0.01243 0.01715 -0.00662 -0.02053 -0.01291 0.00167 0.01312 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-0.00838 -0.00757 0.11529 -0.02752 -0.25137 -0.54021 0.79262 -0.29476 -0.30455 0.06614 -0.98796 0.01063 -0.29566 -1.22413 1.04656 0.39161 -1.39723 0.67062 -0.30551 -0.55160 -0.17620 -0.35562 0.39443 -0.36307 -0.62194 -0.54388 -0.19677 0.44972 -0.25323 0.84762 -0.06618 -0.42572 0.07337 0.13785 -0.18944 -0.27149 -0.86795 0.45983 -1.05425 0.71522 0.98245 -1.13193 -0.22866 2.35069 0.98039 -0.40630 0.26078 -0.47728 -0.11456 -0.13063 0.27883 0.24036 -0.09127 -0.15403 0.06638 0.04931 0.03661 0.03022 0.03948 -0.00004 -0.00004 -0.00011 -0.00012 -0.00041 -0.00036 -0.00033 0.00142 -0.00127 0.05379 0.06575 -0.01340 -0.01366 0.16547 -0.01684 -0.07322 -0.08139 0.07054 0.01230 0.03036 -0.08418 0.08153 -0.13484 0.13786 -0.02758 -0.00329 0.00103 -0.00006 -0.00601 0.00437 0.01425 -0.02078 0.04318 -0.05812 0.08606 0.00768 -0.05274 0.01950 0.03538 -0.07018 0.03748 0.02431 0.02148 -0.02754 -0.07618 -0.08863 -0.13712 0.02134 -0.07743 0.10249 -0.09120 -0.03439 -0.02385 -0.03263 -0.02393 -0.12206 -0.07884 0.03039 0.03915 0.03674 -0.00818 -0.15405 -0.11398 0.14948 -0.15074 0.29644 0.24825 0.11494 0.06810 0.51362 0.15142 -0.48095 0.39291 -0.51071 1.15406 0.01490 0.07274 0.03223 0.00091 0.01153 -0.00189 0.00698 0.00269 0.00416 0.00108 0.00037 0.00147 -0.00018 0.00222 0.00116 0.00147 -0.01828 0.00205 -0.00635 -0.00645 -0.00421 0.00873 0.06423 -0.02934 -0.03783 -0.06021 0.07658 0.00182 0.04211 -0.04925 0.04684 -0.12149 0.09943 -0.03336 0.00574 -0.00212 0.00554 0.02175 0.12292 -0.12691 -0.14947 0.17448 -0.72149 0.62284 -0.42594 -0.52679 0.03598 0.19723 -1.19572 0.69267 -0.20890 -0.21420 -0.71821 0.03977 0.19543 -1.23887 0.61237 -1.81964 1.09257 -0.59701 -1.95786 -0.38833 -0.64426 -1.23334 -3.16329 0.21696 -0.93571 -0.90305 0.34318 0.12967 0.04763 0.02732 -0.47872 0.33883 -0.64552 -0.63043 -0.70728 -0.21548 -1.66621 -0.16674 0.50096 -0.72641 1.60143 -4.14477 0.05146 -0.99311 -0.11775 0.01154 -0.07746 0.02710 -0.08115 -0.01297 -0.08507 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00027 -0.00048 0.00011 -0.00005 0.02608 0.06534 -0.06402 0.06886 -0.08530 -0.02488 0.04223 -0.10932 0.14869 -0.00464 0.07990 0.03261 0.09474 0.06091 -0.16075 0.02730 -0.00075 0.00018 0.00009 -0.00165 0.00091 -0.02729 -0.03634 -0.01449 -0.04061 -0.01895 -0.04016 -0.04754 0.00135 -0.03866 -0.09702 -0.07755 0.04189 0.02695 0.05940 0.04170 -0.16944 -0.05165 0.01503 -0.00325 0.02784 -0.01151 0.03485 -0.00970 -0.00320 0.01950 0.02537 -0.18856 -0.00280 0.06766 -0.00732 -0.03266 -0.02965 -0.02612 -0.06984 -0.09530 -0.02259 0.54677 -0.25513 0.07549 0.74505 -0.34970 -0.40182 0.52625 0.63186 -0.66497 0.03067 -0.07465 0.02436 -0.01024 -0.00829 -0.00765 0.00071 0.00173 -0.00151 -0.00023 0.00009 0.00019 0.00032 -0.00056 0.00071 0.00283 0.00107 -0.00452 0.00537 0.01733 -0.01190 0.01264 -0.03876 -0.01334 0.02493 -0.03501 0.08325 -0.01108 0.05176 0.00519 0.09556 0.00504 -0.13318 0.01705 0.00000 -0.01201 0.00213 -0.01553 -0.03640 -0.10304 -0.39187 -0.07386 -0.74805 -0.52303 -0.62357 -0.13381 -0.26305 -0.75232 -0.94449 -0.46161 0.45924 0.25968 1.06528 -0.01665 -1.36219 0.27138 -0.24375 -0.24002 -0.52230 -0.08019 0.08379 -0.10442 0.24973 0.30247 2.96568 -1.22704 0.83065 0.66677 -0.19939 -0.13603 0.22690 -0.54371 0.23771 0.66183 0.51572 -0.42978 0.17191 -0.07304 -1.41340 0.78781 0.95354 -2.05346 -1.36729 2.34822 -0.11808 0.37657 -0.08294 0.04473 0.06572 0.05740 -0.00927 -0.01180 0.01421 -0.00004 -0.00001 -0.00002 -0.00002 -0.00022 -0.00023 -0.00036 0.00081 -0.00089 0.03013 0.06443 -0.05426 0.05215 -0.12860 -0.00004 0.08468 0.04075 -0.03382 -0.11952 -0.02200 -0.15396 -0.00036 -0.09213 0.14052 -0.01604 0.00142 0.00115 -0.00077 -0.00253 0.00537 0.04237 -0.02755 0.03837 0.00580 -0.04441 -0.04593 0.06280 -0.00840 0.00991 0.02731 -0.13865 -0.06538 0.02015 -0.01774 0.13602 0.02654 -0.01164 0.07603 0.02899 0.06726 -0.02096 0.07384 -0.01508 -0.01405 -0.00863 -0.03976 -0.06330 -0.11014 -0.01905 0.00325 -0.00056 0.01096 -0.02030 -0.20908 -0.12652 -0.14352 0.32580 -0.38909 -0.13366 0.28450 -0.43676 0.11899 -1.15402 0.35070 0.56739 -0.03269 0.07667 0.02449 -0.00567 0.00332 -0.00704 0.00113 0.00077 0.00249 0.00050 0.00007 0.00021 0.00027 0.00155 -0.00054 0.00110 -0.00830 0.00621 0.00260 0.01472 -0.02142 0.03014 -0.05813 -0.00476 0.03011 0.00374 -0.00652 -0.05434 -0.00468 -0.08461 -0.00429 -0.07160 0.12062 -0.01908 0.00939 0.00460 -0.00158 0.01260 0.03757 0.04245 -0.32938 0.09421 -0.16793 -0.63870 -0.51303 0.51415 -0.02695 0.13224 -0.04754 -1.63343 -0.65742 0.06756 -0.74692 1.40888 0.49658 -0.49909 0.82319 0.16828 0.85024 -0.01472 0.01651 -0.07449 -0.37171 -0.40500 -2.82503 0.83279 -1.01620 -0.72455 0.22731 0.16353 -0.31379 -0.11905 0.59259 0.23402 0.65334 -0.71292 1.07315 0.17304 -0.41715 0.53360 -0.25629 2.76284 -0.32297 -2.55047 0.16042 -0.53047 -0.04688 -0.01730 -0.04624 0.06343 -0.01267 0.00196 -0.03296 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 N 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 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 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 N 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 1.13260 0.85896 0.97761 0.90440 0.97853 1.16262 1.21686 0.15448 0.34156 0.42018 1.13291 0.85874 1.00643 0.93404 1.17855 1.04211 1.00834 0.38342 0.29142 0.36865 1.16091 0.82924 1.00610 0.86832 0.77565 0.99059 0.78777 0.06274 0.13380 0.23523 1.17422 0.81421 0.72918 0.64248 0.85770 0.91914 0.92531 0.08612 0.16950 0.17644 1.17432 0.81421 0.75234 0.58567 0.86844 0.78805 0.97153 0.08389 0.06622 0.19024 1.17446 0.81418 0.76278 0.41931 0.78880 0.87593 0.92457 0.18038 0.01733 0.06655 1.17444 0.81427 0.75895 0.56411 0.79222 0.89300 0.93932 0.24118 0.16593 0.22758 0.51401 0.25504 0.51179 0.26621 0.51716 0.24671 0.51609 0.25677 0.52071 0.25921 0.51774 0.25867 0.51783 0.25483 -2.9700 2.5662 0.2952 3.9361 -50.2005 -39.9539 -38.7285 3.0591 -0.3274 -0.6753 -7.2395 3.0071 4.2325 3.0591 -0.3274 -0.6753 -1.8638 0.5508 0.6092 -2.8406 1.3412 -0.8924 2.7422 -1.6397 0.2837 -1.5522 -1129.8096 -239.0407 -73.5183 20.1928 -10.0380 -6.2469 -3.3694 -1.6996 1.7688 -201.2734 -168.9587 -52.6445 -5.5088 -3.1053 -1.3509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.288658 0.000000 1.545352 1.226683 0.000000 2.493036 4.298659 3.293741 0.000000 1.477517 3.530902 2.449962 1.545610 0.000000 3.118192 4.159646 3.228382 1.513739 2.548947 0.000000 3.770972 4.342075 3.732125 2.546518 3.625694 1.356770 0.000000 2.673746 4.508545 3.719772 1.105265 2.173193 2.164892 2.680464 0.000000 3.415070 5.321855 4.242971 1.110335 2.152166 2.159951 3.266495 1.784432 0.000000 2.061518 4.277002 3.308230 2.198935 1.104256 3.501043 4.566497 2.556646 2.441747 0.000000 2.114884 3.643210 2.440136 2.202205 1.107202 2.753065 3.966606 3.100742 2.576239 1.803873 0.000000 3.609434 4.424123 3.398283 2.227680 2.893297 1.101206 2.123064 3.127011 2.573470 3.868911 2.653511 0.000000 4.602945 4.739673 4.241858 3.543605 4.521419 2.145069 1.095758 3.773047 4.183129 5.525523 4.680764 2.467582 0.000000 3.871598 4.524539 4.093825 2.814122 3.926768 2.144985 1.096969 2.490513 3.590426 4.731974 4.517396 3.111463 1.867854 0.000000 3.6790751 1.7987646 1.3255020 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= 83 83 83 83 83 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 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= 1596 NPrTT= 8169 LenC2= 1554 LenP2D= 5884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.38D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.020188745449 -361.039804131695 -0.019615386245 -360.695543884918 0.344260246777 -360.829858641014 -0.134314756096 -361.233189028019 -0.403330387005 -361.240899067709 -0.007710039690 -361.242341452024 -0.001442384315 -361.242446387255 -0.000104935231 -361.242462652805 -0.000016265550 -361.242463815765 -0.000001162961 -361.242481850739 -0.000018034974 -361.242481873749 -0.000000023009 -361.242481852061 0.000000021688 -361.242481876680 -0.000000024620 -361.242481883142 -0.000000006462 -361.242481883294 -0.000000000152 -361.242481883305 -0.000000000011 -361.242481883308 -0.000000000003 -361.242481883 18 3.598353959309e+02 -1.410572538068e+03 4.069295758964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16847098e+00 1.00961729e+00 1.16123965e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 1 1 1 1 1 1 1 0.002284193 -0.034621167 -0.013485477 -0.045879962 0.064067594 0.014140409 0.065155579 -0.062318973 -0.008811654 0.000748015 -0.008944148 -0.000331562 -0.019645861 0.037068366 0.006771662 0.000843846 0.006656221 0.000007272 -0.005955411 -0.009373028 -0.001579312 -0.001323821 -0.000739711 -0.005392519 0.000270889 0.009281253 0.001151817 0.004422933 0.004827825 -0.001420771 0.001590159 0.001083879 0.005388736 0.001605628 0.002374872 0.009406818 -0.003895272 -0.006871917 0.001979832 -0.000220913 -0.002491065 -0.007825250 0.065155579 0.020979735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -361.261004623231 -361.261014531634 -0.000009908403 -361.261014524238 0.000000007396 -361.261014709214 -0.000000184977 -361.261014784990 -0.000000075776 -361.261014786176 -0.000000001185 -361.261014787794 -0.000000001618 -361.261014788213 -0.000000000420 -361.261014788243 -0.000000000030 -361.261014788240 0.000000000003 -361.261014788 10 3.596463430342e+02 -1.418261433350e+03 4.110030032349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -18.845028 -18.812148 -14.158889 -9.962352 -9.916149 -9.915626 -9.900903 -1.113936 -0.942235 -0.734330 -0.672146 -0.611982 -0.558833 -0.508892 -0.472820 -0.440646 -0.431248 -0.413651 -0.395400 -0.394447 -0.354241 -0.343143 -0.323310 -0.306926 -0.263626 -0.236317 -0.229622 -0.138227 -0.032197 -0.011665 0.071514 0.094402 0.109493 0.116331 0.128061 0.140260 0.158951 0.180500 0.193132 0.218021 0.223125 0.257246 0.279295 0.283557 0.298046 0.307254 0.331114 0.345799 0.379810 0.387575 0.412391 0.433270 0.451237 0.498277 0.526921 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57.394102 80.083866 105.847017 105.849678 3.596463430342D+02 PT633.400S 2017-07-19T04:22:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.147790 -0.204604 0.149643 -0.494298 -0.294906 -0.024295 -0.570993 0.230946 0.222009 0.236134 0.227142 0.220086 0.223583 0.227344 0.00000 -9.91563 -9.90090 -1.11394 -0.94223 -0.73433 -0.67215 -0.61198 -0.55883 -0.50889 -0.47282 -0.44065 -0.43125 -0.41365 -0.39540 -0.39445 -0.35424 -0.34314 -0.32331 -0.30693 -0.26363 -0.23632 -0.22962 -0.13823 -0.03220 -0.01166 0.07151 0.09440 0.10949 0.11633 0.12806 0.14026 0.15895 0.18050 0.19313 0.21802 0.22312 0.25725 0.27929 0.28356 0.29805 0.30725 0.33111 0.34580 0.37981 0.38758 0.41239 0.43327 0.45124 0.49828 0.52692 0.55060 0.57104 0.59190 0.60925 0.63816 0.70202 0.74908 0.80508 0.82570 0.90984 0.93269 0.96526 0.97854 1.00575 1.07625 1.09265 1.15851 1.19333 1.27586 1.34271 1.54607 1.63627 22.37374 22.50020 22.62340 22.67684 31.19451 41.41818 41.45569 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 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 -18.84503 -18.81215 -14.15889 -9.96235 -9.91615 -9.91563 -9.90090 -1.11394 -0.94223 -0.73433 -0.67215 -0.61198 -0.55883 -0.50889 -0.47282 -0.44065 -0.43125 -0.41365 -0.39540 -0.39445 -0.35424 -0.34314 -0.32331 -0.30693 -0.26363 -0.23632 -0.22962 -0.13823 -0.03220 -0.01166 0.07151 0.09440 0.10949 0.11633 0.12806 0.14026 0.15895 0.18050 0.19313 0.21802 0.22312 0.25725 0.27929 0.28356 0.29805 0.30725 0.33111 0.34580 0.37981 0.38758 0.41239 0.43327 0.45124 0.49828 0.52692 0.55060 0.57104 0.59190 0.60925 0.63816 0.70202 0.74908 0.80508 0.82570 0.90984 0.93269 0.96526 0.97854 1.00575 1.07625 1.09265 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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 1.13274 0.85891 0.98187 0.92322 1.13805 1.03872 1.12147 0.38092 0.27016 0.37991 1.13275 0.85882 1.00225 0.90119 0.98688 1.03518 1.27696 0.27460 0.25970 0.39707 1.16093 0.82920 1.01331 0.86238 0.81182 0.80175 0.94372 0.15040 0.08123 0.20053 1.17428 0.81424 0.73014 0.64368 0.85859 0.89932 0.91984 0.08359 0.15167 0.17881 1.17444 0.81420 0.75203 0.61207 0.81358 0.83022 0.93704 0.06850 0.12460 0.17217 1.17451 0.81420 0.76319 0.43966 0.75734 0.88989 0.91802 0.21316 -0.01285 0.06198 1.17447 0.81430 0.75810 0.58193 0.75986 0.91000 0.93289 0.26292 0.14858 0.22023 0.50980 0.25941 0.50705 0.28612 0.51274 0.25737 0.51109 0.27296 0.51464 0.26944 0.51262 0.26719 0.51213 0.26540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.225981 -0.125394 0.144733 -0.454162 -0.298860 -0.019092 -0.563277 0.230791 0.206823 0.229893 0.215954 0.215917 0.220192 0.222465 0.00000 -8.19981960e-01 8.11638249e-01 2.96209040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0842 2.0630 0.7529 3.0276 -45.5792 -38.4121 -40.8175 2.3153 1.4278 0.4280 -3.9762 3.1908 0.7854 2.3153 1.4278 0.4280 35.9255 9.3960 1.4643 1.2277 3.8220 2.7132 5.0882 0.4434 -0.0563 0.6523 -740.9151 -338.5169 -93.7039 21.9480 3.3782 25.4067 11.3419 0.4475 18.9251 -170.6427 -126.6493 -72.9049 4.8561 -2.8244 6.4760 0 -361.2610148 4.264E-9 1.122E-5 -2.9562431,2.3722858,0.5839573,1.7213488,1.0615017,0.3182081 C01 [X(C4H7N1O2)] -0.819982 0.8116382 0.296209 @ -0.000018279 0.000019302 0.000008710 0.000004657 -0.000006443 0.000010240 0.000006276 -0.000022686 0.000003020 -0.000038797 -0.000002633 -0.000006793 0.000029000 -0.000008809 -0.000019332 0.000000947 0.000000390 -0.000009832 0.000008845 0.000003571 0.000009440 -0.000001452 0.000001009 0.000001929 0.000014391 0.000004752 -0.000004106 -0.000000017 0.000009864 0.000000466 0.000007246 -0.000004515 0.000003995 -0.000012036 0.000005498 0.000002570 0.000002806 0.000000308 -0.000000092 -0.000003587 0.000000391 -0.000000216 94.0483 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000144244 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9491.inp" -scrdir="/scratch/" chk=000144244-Freq.chk nprocshared=4 mem=7GB #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 000144244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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| 0.000067 0.000020 0.017516 0.004662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.568771e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 286.3510521657 84 196 84 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.288657 0.000000 1.545351 1.226684 0.000000 2.493037 4.298659 3.293741 0.000000 1.477517 3.530903 2.449961 1.545611 0.000000 3.118193 4.159646 3.228382 1.513739 2.548947 0.000000 3.770973 4.342076 3.732125 2.546519 3.625694 1.356770 0.000000 2.673747 4.508545 3.719772 1.105266 2.173193 2.164892 2.680465 0.000000 3.415071 5.321855 4.242970 1.110334 2.152166 2.159951 3.266496 1.784433 0.000000 2.061518 4.277003 3.308229 2.198936 1.104256 3.501044 4.566498 2.556647 2.441747 0.000000 2.114884 3.643210 2.440136 2.202204 1.107202 2.753065 3.966606 3.100742 2.576238 1.803873 0.000000 3.609435 4.424123 3.398283 2.227680 2.893297 1.101205 2.123064 3.127010 2.573470 3.868912 2.653511 0.000000 4.602945 4.739673 4.241858 3.543604 4.521418 2.145069 1.095757 3.773046 4.183129 5.525523 4.680764 2.467581 0.000000 3.871598 4.524539 4.093824 2.814122 3.926768 2.144985 1.096969 2.490512 3.590426 4.731974 4.517395 3.111462 1.867854 0.000000 C4H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.3,2.3,5.2,6.1/rA:14OO1N2CCC3C3HHHHHHH/rB:;s1s2;;s1s4;s4;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 3.6790749 1.7987643 1.3255017 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= 1596 NPrTT= 8169 LenC2= 1554 LenP2D= 5884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.38D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -361.071243545344 -360.760377354890 0.310866190454 -360.946804372984 -0.186427018094 -360.339736706440 0.607067666544 -361.215937852001 -0.876201145561 -361.254541457058 -0.038603605057 -361.260693651062 -0.006152194004 -361.260856906898 -0.000163255836 -361.260947521789 -0.000090614891 -361.260966650357 -0.000019128567 -361.260993461644 -0.000026811287 -361.260993378888 0.000000082756 -361.260993412760 -0.000000033872 -361.260993527521 -0.000000114761 -361.260993531337 -0.000000003815 -361.260993532259 -0.000000000922 -361.260993532273 -0.000000000014 -361.260993532277 -0.000000000004 -361.260993532280 -0.000000000003 -361.260993532 19 3.596464647302e+02 -1.418261608804e+03 4.110030983763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 3570 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7304390. 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= 3570 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= 3.42D-15 2.22D-09 XBig12= 1.49D+02 6.52D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.42D-15 2.22D-09 XBig12= 1.36D+02 2.72D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 4.28D-01 1.41D-01. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 1.76D-04 2.98D-03. 24 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 2.49D-08 2.36D-05. 3 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 3.38D-12 2.69D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 195 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.577 -6.322 72.479 2.220 2.935 46.964 115.694 -38.926 160.341 8.917 2.470 88.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.900S 2017-07-19T04:23:49.000+02:00 -18.84503 -18.81215 -14.15889 -9.96235 -9.91614 -9.91561 -9.90089 -1.11394 -0.94224 -0.73432 -0.67214 -0.61198 -0.55883 -0.50889 -0.47282 -0.44064 -0.43125 -0.41365 -0.39540 -0.39445 -0.35424 -0.34314 -0.32331 -0.30692 -0.26363 -0.23631 -0.22962 -0.13823 -0.03219 -0.01167 0.07152 0.09441 0.10951 0.11633 0.12807 0.14027 0.15895 0.18050 0.19313 0.21802 0.22312 0.25728 0.27930 0.28361 0.29806 0.30724 0.33113 0.34582 0.37983 0.38757 0.41242 0.43328 0.45126 0.49827 0.52691 0.55061 0.57104 0.59191 0.60925 0.63817 0.70203 0.74908 0.80508 0.82571 0.90986 0.93269 0.96524 0.97854 1.00576 1.07624 1.09264 1.15852 1.19333 1.27587 1.34272 1.54605 1.63626 22.37375 22.50020 22.62341 22.67686 31.19450 41.41818 41.45569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C H H H H H H H -0.226012 -0.125397 0.144729 -0.454175 -0.298718 -0.019075 -0.563254 0.230784 0.206805 0.229878 0.215912 0.215883 0.220196 0.222444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.226012 -0.125397 0.144729 -0.016587 0.147072 0.196808 -0.120614 0.00000 -9.16206598e-01 6.52763900e-01 3.91260037e-01 6.45770704e+01 -6.32202582e+00 7.24786608e+01 2.21964389e+00 2.93457332e+00 4.69643696e+01 -19.1825 -8.3886 -3.4728 -0.0005 0.0006 0.0008 45.0620 70.3682 99.7833 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 44.9453 70.1773 99.7563 190.0602 265.8219 311.5451 381.8767 429.4129 508.8568 630.3754 743.5452 824.2693 878.4888 953.1466 965.6867 977.6069 1001.5867 1031.9296 1139.5209 1219.7866 1230.1747 1289.2234 1319.2973 1338.1396 1423.9661 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