Gaussian 09 GINC-KIMIK2063 CBGUSER 000074406 EM64L-G09RevD.01 6-Jun-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 124.05109999999999 0 1 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19528.inp" -scrdir="/scratch/" chk=000074406.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 14 8 9 15 9 6 8 10 11 7 12 9 13 1.3588 0.9809 1.222 1.3533 0.9809 1.2193 1.4984 1.5105 1.0955 1.0951 1.3398 1.0877 1.4749 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 8 9 6 6 6 8 8 10 5 5 7 6 6 9 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 8 10 11 10 11 11 7 12 12 9 13 13 2 5 5 4 7 7 111.8677 111.999 110.4184 111.2808 108.9457 108.4601 108.6262 109.0597 123.2983 116.4621 120.2332 119.8461 121.4925 118.659 123.5485 109.7844 126.6647 124.8979 108.6895 126.4126 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 14 14 15 15 8 8 10 10 11 11 6 6 10 10 11 11 5 5 12 12 6 6 13 13 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 2 5 4 7 7 12 7 12 7 12 1 2 1 2 1 2 9 13 9 13 3 4 3 4 0.196 179.6702 -0.0158 -179.9822 -119.5299 61.3876 0.9738 -178.1088 121.2536 -57.8289 -179.9852 -0.5315 57.8369 -122.7093 -60.5751 118.8786 179.8138 0.3875 -1.1368 179.4369 179.834 -0.1317 -0.7235 179.3108 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 68 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2057 LenP2D= 7527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.85D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00088 0.01079 0.01715 0.02068 0.02224 0.02311 0.03069 0.04065 0.04912 0.05846 0.06275 0.10119 0.13710 0.14619 0.15586 0.15981 0.16177 0.19335 0.21960 0.22014 0.22625 0.24927 0.25125 0.28593 0.31146 0.33054 0.34075 0.34303 0.34822 0.35328 0.37161 0.39343 0.51054 0.51522 0.53818 0.59542 0.79135 0.94865 RFO step: Lambda=-2.63609059D-09. 1 2 0.00010517 0.00000001 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 2.64763 1.88186 2.35743 2.65994 1.88088 2.37058 2.84921 2.87652 2.08578 2.10126 2.56972 2.07642 2.79756 2.06962 1.91014 1.90045 1.97118 1.96489 1.91495 1.90682 1.85437 1.84408 2.16204 2.04347 2.07761 2.10981 2.14017 2.03320 2.14041 1.92351 2.21907 2.12867 1.92761 2.22691 -0.00457 3.11704 -0.00288 3.13911 -2.56449 0.59000 -0.39473 2.75977 1.65357 -1.47513 2.91557 -0.24714 0.71436 -2.44835 -1.26747 1.85300 -3.11093 0.03466 0.01753 -3.12007 -3.12635 0.01567 0.01149 -3.12968 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00009 -0.00005 0.00002 0.00001 0.00008 0.00001 0.00004 0.00006 0.00009 0.00003 0.00006 0.00003 0.00000 -0.00004 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00006 -0.00009 -0.00008 -0.00006 -0.00005 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00007 -0.00001 0.00006 -0.00001 -0.00013 -0.00015 -0.00006 -0.00008 0.00003 0.00001 0.00000 0.00006 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 -0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00002 -0.00014 -0.00006 -0.00005 0.00003 0.00001 0.00001 0.00008 0.00008 0.00001 0.00002 0.00010 0.00000 0.00002 -0.00009 -0.00019 -0.00019 -0.00009 -0.00009 2.64766 1.88187 2.35742 2.66000 1.88089 2.37054 2.84924 2.87654 2.08577 2.10124 2.56971 2.07643 2.79759 2.06962 1.91010 1.90046 1.97112 1.96489 1.91498 1.90680 1.85438 1.84414 2.16204 2.04344 2.07763 2.10981 2.14022 2.03315 2.14041 1.92349 2.21909 2.12867 1.92757 2.22695 -0.00455 3.11705 -0.00289 3.13910 -2.56455 0.59002 -0.39487 2.75971 1.65351 -1.47510 2.91558 -0.24713 0.71444 -2.44827 -1.26746 1.85302 -3.11083 0.03465 0.01754 -3.12016 -3.12653 0.01548 0.01140 -3.12977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000326 0.000105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.451700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 14 8 9 15 9 6 8 10 11 7 12 9 13 1.4011 0.9958 1.2475 1.4076 0.9953 1.2545 1.5077 1.5222 1.1037 1.1119 1.3598 1.0988 1.4804 1.0952 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 8 9 6 6 6 8 8 10 5 5 7 6 6 9 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 8 10 11 10 11 11 7 12 12 9 13 13 2 5 5 4 7 7 109.4428 108.8878 112.9403 112.58 109.7187 109.253 106.2477 105.6579 123.8759 117.082 119.0381 120.8833 122.6228 116.4935 122.6362 110.2089 127.1435 121.9636 110.4439 127.5925 -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 14 14 15 15 8 8 10 10 11 11 6 6 10 10 11 11 5 5 12 12 6 6 13 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 2 5 4 7 7 12 7 12 7 12 1 2 1 2 1 2 9 13 9 13 3 4 3 -0.2616 178.593 -0.1651 179.8577 -146.9345 33.8046 -22.6161 158.123 94.7424 -84.5185 167.05 -14.1601 40.93 -140.2801 -72.6209 106.169 -178.2432 1.9856 1.0041 -178.7671 -179.1264 0.898 0.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.274862 0.000000 6.897131 5.775378 0.000000 6.409068 4.883775 2.281717 0.000000 2.348955 2.445291 4.795341 4.369522 0.000000 3.662467 2.795328 3.550432 2.871170 1.498362 0.000000 4.661925 3.784725 2.299139 2.407730 2.498852 1.339770 0.000000 1.358821 1.222004 5.736692 5.095693 1.510529 2.471034 3.527471 0.000000 5.975567 4.716146 1.353301 1.219311 3.846874 2.436647 1.474926 4.734422 0.000000 2.582676 3.136023 4.783806 4.873566 1.095509 2.153309 2.633422 2.128333 4.103811 0.000000 2.606050 3.119027 5.444927 4.839981 1.095096 2.123630 3.199305 2.130163 4.443933 1.784068 0.000000 4.070666 2.832682 3.949987 2.580564 2.209202 1.087679 2.108443 2.816402 2.643458 3.105563 2.532969 0.000000 4.758323 4.255752 2.451118 3.335913 2.748525 2.118813 1.084559 3.823640 2.210439 2.423816 3.504699 3.081974 0.000000 0.980931 2.401951 7.597035 7.018894 3.230200 4.410813 5.416455 1.949756 6.658120 3.498094 3.513970 4.703372 5.547519 0.000000 7.777134 6.503343 0.980936 2.420031 5.676087 4.346109 3.183017 6.569421 1.946329 5.735206 6.290370 4.574924 3.429947 8.447435 0.000000 4.7999272 0.6304971 0.5965784 -10.03508 -9.93300 -9.93189 -9.91970 -1.04888 -1.03796 -0.96320 -0.95274 -0.76470 -0.70234 -0.62534 -0.57769 -0.51080 -0.48193 -0.46003 -0.44098 -0.42309 -0.41590 -0.41058 -0.38797 -0.36873 -0.35020 -0.34180 -0.32979 -0.29309 -0.28347 -0.25555 -0.24547 -0.23606 -0.08502 -0.05341 0.02922 0.03335 0.04249 0.08572 0.11567 0.12510 0.14999 0.16888 0.17444 0.17681 0.20896 0.22064 0.23863 0.24602 0.26964 0.28073 0.31657 0.32202 0.32442 0.33643 0.37111 0.37891 0.40666 0.41999 0.43943 0.44522 0.46705 0.50227 0.54972 0.57086 0.59100 0.60270 0.61329 0.63596 0.64445 0.69464 0.74365 0.74909 0.76837 0.78214 0.80671 0.81252 0.84956 0.87154 0.89395 0.90908 0.95393 1.02104 1.04843 1.09301 1.25136 1.30328 1.34515 1.54774 1.56334 1.65060 1.70474 22.29884 22.39221 22.48664 22.61610 22.70501 41.44007 41.45493 41.51034 41.53691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82338 -18.81321 -18.77635 -18.76069 -10.05004 -10.03508 -9.93300 -9.93189 -9.91970 -1.04888 -1.03796 -0.96320 -0.95274 -0.76470 -0.70234 -0.62534 -0.57769 -0.51080 -0.48193 -0.46003 -0.44098 -0.42309 -0.41590 -0.41058 -0.38797 -0.36873 -0.35020 -0.34180 -0.32979 -0.29309 -0.28347 -0.25555 -0.24547 -0.23606 -0.08502 -0.05341 0.02922 0.03335 0.04249 0.08572 0.11567 0.12510 0.14999 0.16888 0.17444 0.17681 0.20896 0.22064 0.23863 0.24602 0.26964 0.28073 0.31657 0.32202 0.32442 0.33643 0.37111 0.37891 0.40666 0.41999 0.43943 0.44522 0.46705 0.50227 0.54972 0.57086 0.59100 0.60270 0.61329 0.63596 0.64445 0.69464 0.74365 0.74909 0.76837 0.78214 0.80671 0.81252 0.84956 0.87154 0.89395 0.90908 0.95393 1.02104 1.04843 1.09301 1.25136 1.30328 1.34515 1.54774 1.56334 1.65060 1.70474 22.29884 22.39221 22.48664 22.61610 22.70501 41.44007 41.45493 41.51034 41.53691 0.58053 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09679 0.00062 0.08610 -0.00083 0.00875 -0.01363 0.01310 -0.01013 0.00017 -0.00259 -0.00066 -0.00530 -0.03786 0.00105 0.00425 -0.00757 -0.00124 0.03807 0.01860 -0.01008 0.00007 0.00154 -0.00255 0.00762 0.00180 -0.00463 0.00004 0.03162 0.04119 -0.00570 -0.00353 0.00311 0.00327 0.01480 -0.00162 0.02883 0.01078 0.01422 -0.02016 -0.02813 0.00204 0.00839 0.00082 0.00278 -0.00461 0.00479 0.00975 -0.00652 -0.00280 -0.00173 -0.00107 0.00496 0.00386 0.00668 0.00002 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13229 0.85944 0.95248 0.86656 1.01549 1.21806 1.24388 0.20256 0.42684 0.47632 1.13250 0.85919 0.97766 0.83663 1.29561 1.06175 1.03751 0.44128 0.22054 0.34020 1.13230 0.85942 0.95314 0.86871 1.02865 1.22156 1.22705 0.21684 0.43870 0.46053 1.13247 0.85922 0.97492 0.83238 1.28255 1.05865 1.06244 0.43630 0.24154 0.34365 1.17416 0.81416 0.72952 0.66398 0.87737 0.91520 0.93737 0.09196 0.16180 0.20860 1.17447 0.81407 0.76572 0.47067 0.90046 0.88997 0.78532 -0.00667 0.09839 0.16300 1.17437 0.81410 0.76034 0.49872 0.89519 0.89980 0.83957 0.06403 0.18728 0.20451 1.17461 0.81405 0.81195 0.18915 0.83310 0.86203 0.76431 0.08303 0.10456 0.17249 1.17454 0.81403 0.81084 0.17279 0.88436 0.84105 0.76419 0.13037 0.10494 0.13209 0.50968 0.22539 0.50659 0.22806 0.51298 0.20499 0.51506 0.22440 0.47733 0.14055 0.47904 0.14227 1.3706 -2.5692 0.0753 2.9129 -36.8850 -58.3140 -51.3501 2.1283 -2.8603 0.1093 11.9647 -9.4643 -2.5004 2.1283 -2.8603 0.1093 -3.1003 -3.9163 -1.7424 1.4182 7.2337 26.0961 4.5498 1.1956 -0.2132 -9.4540 -1174.9047 -230.6113 -118.5998 76.6271 4.9888 -1.3977 -2.6131 3.7262 3.1714 -399.1912 -308.1951 -59.0052 16.9304 -6.6705 -3.7264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.324747 0.000000 7.156735 6.365828 0.000000 6.580875 5.129241 2.329042 0.000000 2.398644 2.483245 4.900431 4.456045 0.000000 3.734044 2.904592 3.648120 2.948797 1.507739 0.000000 4.820799 4.188800 2.372458 2.455824 2.531417 1.359839 0.000000 1.401066 1.247496 6.079494 5.257882 1.522190 2.525755 3.750507 0.000000 6.138521 5.099776 1.407578 1.254456 3.888809 2.471311 1.480403 4.941003 0.000000 2.522273 3.261149 4.947826 4.988353 1.103748 2.183924 2.724432 2.154837 4.191097 0.000000 2.720236 3.067566 5.372393 4.924497 1.111936 2.154297 3.088678 2.121462 4.389650 1.765542 0.000000 4.092781 2.620814 4.037586 2.644074 2.233631 1.098796 2.122980 2.722085 2.671163 3.124077 2.745275 0.000000 4.990074 4.836201 2.483860 3.372429 2.810289 2.157401 1.095195 4.165144 2.199451 2.574528 3.307973 3.116719 0.000000 0.995840 2.407912 7.945844 7.195238 3.271800 4.476928 5.629311 1.970668 6.868263 3.477060 3.596071 4.659257 5.878988 0.000000 8.010444 7.027900 0.995321 2.396999 5.759740 4.413403 3.236067 6.866607 1.969514 5.886397 6.221103 4.617828 3.469633 8.760168 0.000000 4.8584955 0.5895189 0.5373537 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2044 LenP2D= 7444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -494.178484683295 -494.077213542490 0.101271140805 -494.336584576855 -0.259371034365 -494.321273530928 0.015311045928 -494.405620282325 -0.084346751397 -494.436467576244 -0.030847293919 -494.436640036920 -0.000172460676 -494.436788067827 -0.000148030907 -494.436799837521 -0.000011769693 -494.436801946009 -0.000002108489 -494.436848204894 -0.000046258885 -494.436848203861 0.000000001033 -494.436848239558 -0.000000035697 -494.436848244100 -0.000000004542 -494.436848249924 -0.000000005824 -494.436848249929 -0.000000000005 -494.436848249930 -0.000000000001 -494.436848249932 -0.000000000002 -494.436848250 18 4.929095305618e+02 -1.991660912987e+03 5.888716146746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39240150e-01 -1.01079701e+00 2.96352693e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 0.021353396 -0.021172339 -0.004234062 -0.005984058 0.038192136 0.015606675 -0.022156536 -0.022013214 0.019741083 -0.014029881 0.045674254 -0.024085463 -0.008841867 0.004156940 0.002488610 0.012836499 -0.000244039 -0.006481833 -0.004948307 -0.000210241 0.001263829 -0.010380513 -0.019497981 -0.014026043 0.032370200 -0.028716742 0.007411679 0.001675145 -0.006199767 0.000035708 0.005710125 -0.004655822 -0.005764260 -0.002670274 0.006841644 -0.001435785 -0.002153893 -0.005395651 0.004377643 0.007899619 0.007532299 0.005260699 -0.010679657 0.005708522 -0.000158483 0.045674254 0.015177702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.446111212801 -494.446126004029 -0.000014791229 -494.446123824351 0.000002179678 -494.446126276412 -0.000002452060 -494.446126327135 -0.000000050724 -494.446126334716 -0.000000007581 -494.446126335116 -0.000000000400 -494.446126335245 -0.000000000129 -494.446126335251 -0.000000000006 -494.446126335247 0.000000000004 -494.446126335 10 4.922856308984e+02 -1.970714490911e+03 5.787671958388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827188 -18.812517 -18.784954 -18.766291 -10.057657 -10.040777 -9.945779 -9.944108 -9.932281 -1.034106 -1.015800 -0.955011 -0.935851 -0.764938 -0.703404 -0.618202 -0.566407 -0.510247 -0.480904 -0.454849 -0.441305 -0.425145 -0.412442 -0.397993 -0.393770 -0.368130 -0.357493 -0.346836 -0.334492 -0.293276 -0.279130 -0.258380 -0.249976 -0.236535 -0.098750 -0.067218 0.015072 0.024696 0.039381 0.083618 0.102219 0.114469 0.134809 0.144650 0.156501 0.167945 0.197835 0.216388 0.222275 0.249720 0.265396 0.280943 0.297481 0.316292 0.322891 0.329175 0.360851 0.371583 0.394080 0.408194 0.424368 0.429150 0.457107 0.487936 0.530518 0.560691 0.577303 0.600909 0.604660 0.624168 0.646050 0.695193 0.736634 0.746630 0.762263 0.772498 0.787578 0.800435 0.812269 0.865516 0.898845 0.909207 0.938177 0.999359 1.004016 1.066866 1.227489 1.287440 1.354579 1.543811 1.555503 1.653222 1.701980 22.283419 22.384302 22.474644 22.602596 22.690477 41.434995 41.449847 41.503023 41.530814 29.116138 29.116285 29.117169 29.117340 15.958256 15.958133 15.955198 15.956144 15.954731 2.514133 2.508919 2.856096 2.850285 1.547642 1.638067 1.797463 1.917630 1.431170 1.613973 1.512896 1.440583 2.259425 2.063677 1.588144 1.771205 1.655843 2.021568 1.905978 1.953528 2.399124 2.273109 1.697635 2.235234 2.440095 1.793674 2.287316 1.995637 1.583951 1.561266 1.368103 1.301796 1.582201 2.057538 2.825037 1.211989 1.649218 1.907296 1.381499 1.268275 1.414547 1.517589 1.312179 2.023543 1.820136 1.517653 1.317169 1.977104 1.548370 2.209303 1.781130 2.324759 1.683623 2.322768 2.535697 3.113514 2.891714 2.444929 2.530659 2.414426 2.666161 2.642048 2.320390 2.841705 2.716895 2.674150 2.746175 2.584726 2.779354 2.910277 3.064618 3.035640 2.839141 2.837393 2.737111 2.560090 2.574701 2.797276 2.745932 2.768075 4.867999 4.858296 5.164453 5.156447 57.407919 57.402592 57.393980 57.389476 57.394252 105.854741 105.854958 105.843436 105.842446 4.922856308984D+02 PT644.300S Tue Jun 6 16:57:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C H H H H H H -0.393898 -0.202859 -0.406890 -0.224120 -0.574120 -0.055400 -0.337902 0.190723 0.170803 0.264925 0.265352 0.282037 0.260541 0.382124 0.378685 0.00000 -10.04078 -9.94578 -9.94411 -9.93228 -1.03411 -1.01580 -0.95501 -0.93585 -0.76494 -0.70340 -0.61820 -0.56641 -0.51025 -0.48090 -0.45485 -0.44131 -0.42515 -0.41244 -0.39799 -0.39377 -0.36813 -0.35749 -0.34684 -0.33449 -0.29328 -0.27913 -0.25838 -0.24998 -0.23653 -0.09875 -0.06722 0.01507 0.02470 0.03938 0.08362 0.10222 0.11447 0.13481 0.14465 0.15650 0.16794 0.19783 0.21639 0.22228 0.24972 0.26540 0.28094 0.29748 0.31629 0.32289 0.32917 0.36085 0.37158 0.39408 0.40819 0.42437 0.42915 0.45711 0.48794 0.53052 0.56069 0.57730 0.60091 0.60466 0.62417 0.64605 0.69519 0.73663 0.74663 0.76226 0.77250 0.78758 0.80043 0.81227 0.86552 0.89884 0.90921 0.93818 0.99936 1.00402 1.06687 1.22749 1.28744 1.35458 1.54381 1.55550 1.65322 1.70198 22.28342 22.38430 22.47464 22.60260 22.69048 41.43500 41.44985 41.50302 41.53081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82719 -18.81252 -18.78495 -18.76629 -10.05766 -10.04078 -9.94578 -9.94411 -9.93228 -1.03411 -1.01580 -0.95501 -0.93585 -0.76494 -0.70340 -0.61820 -0.56641 -0.51025 -0.48090 -0.45485 -0.44131 -0.42515 -0.41244 -0.39799 -0.39377 -0.36813 -0.35749 -0.34684 -0.33449 -0.29328 -0.27913 -0.25838 -0.24998 -0.23653 -0.09875 -0.06722 0.01507 0.02470 0.03938 0.08362 0.10222 0.11447 0.13481 0.14465 0.15650 0.16794 0.19783 0.21639 0.22228 0.24972 0.26540 0.28094 0.29748 0.31629 0.32289 0.32917 0.36085 0.37158 0.39408 0.40819 0.42437 0.42915 0.45711 0.48794 0.53052 0.56069 0.57730 0.60091 0.60466 0.62417 0.64605 0.69519 0.73663 0.74663 0.76226 0.77250 0.78758 0.80043 0.81227 0.86552 0.89884 0.90921 0.93818 0.99936 1.00402 1.06687 1.22749 1.28744 1.35458 1.54381 1.55550 1.65322 1.70198 22.28342 22.38430 22.47464 22.60260 22.69048 41.43500 41.44985 41.50302 41.53081 0.58054 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09501 0.00033 0.08877 -0.00036 0.00880 -0.01331 0.01302 -0.01012 -0.00033 -0.00127 -0.00437 -0.01095 -0.03477 -0.01198 0.00499 -0.00603 -0.00156 0.03680 0.02336 -0.00428 0.00000 0.00147 -0.00133 0.00629 0.00136 -0.00345 -0.00026 0.00645 0.05310 -0.00465 -0.00457 0.00070 0.01028 0.02597 -0.01691 0.00291 0.01312 0.01410 0.01269 -0.01561 -0.01307 -0.00730 -0.00244 0.01174 0.00683 0.00754 0.00275 0.00209 -0.00351 0.00317 -0.00293 0.00450 -0.00454 0.01089 0.00605 0.01005 -0.00206 0.00189 0.00054 0.00282 0.00166 0.00065 0.01049 0.00883 0.00185 0.00088 0.00410 -0.00096 -0.01157 -0.00247 0.03929 0.01935 -0.00136 -0.01805 -0.00962 -0.02634 0.00528 0.00409 0.00090 0.00635 0.08449 0.00339 0.11567 0.01247 -0.00200 0.00003 0.00045 -0.00073 -0.00057 -1.51690 0.07368 0.82834 0.05121 0.45928 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13238 0.85936 0.95547 0.88799 1.00180 1.18869 1.25254 0.21952 0.41446 0.49967 1.13256 0.85914 0.97978 0.85180 1.29422 1.05289 1.02425 0.45151 0.20275 0.37478 1.13238 0.85936 0.95519 0.89273 1.00094 1.19146 1.24680 0.22195 0.42606 0.50244 1.13255 0.85916 0.97825 0.84990 1.28659 1.04624 1.03958 0.45000 0.22949 0.37073 1.17419 0.81420 0.72819 0.67308 0.86301 0.90863 0.94102 0.08240 0.15171 0.21617 1.17451 0.81410 0.76651 0.49213 0.89783 0.94169 0.71823 -0.01562 0.08946 0.18029 1.17439 0.81414 0.75702 0.51543 0.89089 0.92286 0.80600 0.04079 0.15136 0.23732 1.17471 0.81402 0.81168 0.22804 0.83506 0.86534 0.71503 0.09151 0.08059 0.17858 1.17467 0.81402 0.81082 0.22385 0.86509 0.83612 0.73361 0.12357 0.08361 0.15949 0.50435 0.22511 0.49760 0.23328 0.50454 0.20693 0.50994 0.23189 0.47155 0.14536 0.47347 0.14729 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C H H H H H H -0.411882 -0.223669 -0.429324 -0.242486 -0.552610 -0.059108 -0.310203 0.205451 0.175144 0.270533 0.269127 0.288530 0.258167 0.383094 0.379237 0.00000 5.77140489e-01 -1.11147038e+00 3.20874519e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4669 -2.8251 0.0816 3.1843 -38.9091 -59.9748 -51.3236 1.0698 -1.4630 1.6086 11.1601 -9.9056 -1.2544 1.0698 -1.4630 1.6086 0.2209 -8.7542 2.6528 -0.4386 4.6072 17.1694 2.9495 1.5710 2.0593 -3.1785 -1291.1151 -272.4001 -78.4343 42.2309 21.9907 -25.6109 10.4389 20.8185 14.1578 -461.9868 -331.9637 -56.4721 24.5805 5.1014 -8.7039 0 -494.4461263 3.606E-9 9.491E-6 8.2972416,-7.3645995,-0.9326421,0.7954014,-1.0876801,1.1959434 C01 [X(C5H6O4)] 0.5771405 -1.1114704 0.0320875 @ 0.000000790 -0.000010428 -0.000002088 0.000001243 0.000001243 0.000000700 -0.000012240 -0.000012063 0.000005759 -0.000000095 -0.000017450 0.000010347 0.000000657 -0.000020775 -0.000012695 -0.000009437 0.000006876 0.000007691 0.000019038 -0.000005507 0.000003696 -0.000001558 0.000005429 0.000002561 0.000011224 0.000037516 -0.000016911 -0.000001274 0.000004360 0.000000530 -0.000000256 0.000004352 0.000001357 0.000002662 -0.000000516 -0.000001106 -0.000007696 0.000002384 -0.000001048 0.000000052 0.000000797 -0.000000314 -0.000003108 0.000003781 0.000001520 124.05109999999999 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074406 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20220.inp" -scrdir="/scratch/" chk=000074406-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 000074406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000075 0.000021 0.004106 0.001187 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.101107e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.2155241605 102 240 102 34 34 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.324747 0.000000 7.156735 6.365828 0.000000 6.580875 5.129241 2.329042 0.000000 2.398644 2.483245 4.900431 4.456044 0.000000 3.734044 2.904592 3.648120 2.948798 1.507738 0.000000 4.820799 4.188801 2.372458 2.455824 2.531417 1.359839 0.000000 1.401066 1.247497 6.079494 5.257882 1.522190 2.525755 3.750507 0.000000 6.138521 5.099776 1.407579 1.254455 3.888808 2.471311 1.480403 4.941002 0.000000 2.522273 3.261150 4.947826 4.988353 1.103749 2.183924 2.724432 2.154837 4.191097 0.000000 2.720236 3.067566 5.372394 4.924497 1.111936 2.154296 3.088678 2.121461 4.389650 1.765542 0.000000 4.092781 2.620814 4.037586 2.644074 2.233630 1.098796 2.122980 2.722084 2.671162 3.124077 2.745275 0.000000 4.990074 4.836201 2.483860 3.372429 2.810289 2.157401 1.095195 4.165144 2.199451 2.574528 3.307973 3.116719 0.000000 0.995840 2.407912 7.945845 7.195239 3.271801 4.476929 5.629312 1.970669 6.868262 3.477061 3.596071 4.659257 5.878989 0.000000 8.010444 7.027900 0.995320 2.396999 5.759739 4.413403 3.236066 6.866606 1.969514 5.886396 6.221103 4.617827 3.469633 8.760167 0.000000 C5H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:6,7,5,9,8,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.1,9.1/rA:15OO1OO1CC3C3C3C3HHHHHH/rB:;;;;s5;s6;s1s2s5;s3s4s7;s5;s5;s6;s7;s1;s3;/rC:;;;;;;;;;;;;;;; 4.8584945 0.5895190 0.5373537 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= 2211 NPrTT= 11532 LenC2= 2044 LenP2D= 7444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -494.188254903418 -494.036538071765 0.151716831653 -494.323174822227 -0.286636750462 -494.310645231472 0.012529590754 -494.420291493032 -0.109646261560 -494.444885550921 -0.024594057889 -494.445834863722 -0.000949312801 -494.446056479058 -0.000221615336 -494.446069222702 -0.000012743643 -494.446071283470 -0.000002060768 -494.446123596897 -0.000052313427 -494.446123626171 -0.000000029274 -494.446123615745 0.000000010426 -494.446123633566 -0.000000017821 -494.446123634995 -0.000000001429 -494.446123635017 -0.000000000022 -494.446123635021 -0.000000000004 -494.446123635022 -0.000000000002 -494.446123635 18 4.922856833510e+02 -1.970714640661e+03 5.787673095139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774687. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14761012. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.82D-15 2.08D-09 XBig12= 1.65D+02 7.93D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 8.37D+01 1.56D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 3.63D-01 1.31D-01. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 2.07D-04 2.15D-03. 31 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 1.78D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 1.58D-12 2.23D-07. 1 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 4.72D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 219 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.248 -0.258 65.592 -3.817 1.235 36.397 160.706 -1.867 148.741 -12.306 6.108 56.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.100S Tue Jun 6 16:58:36 2017 -18.82719 -18.81251 -18.78495 -18.76629 -10.05766 -10.04077 -9.94578 -9.94410 -9.93227 -1.03411 -1.01580 -0.95501 -0.93585 -0.76494 -0.70340 -0.61820 -0.56641 -0.51024 -0.48090 -0.45485 -0.44130 -0.42514 -0.41244 -0.39799 -0.39377 -0.36813 -0.35749 -0.34683 -0.33449 -0.29328 -0.27913 -0.25838 -0.24998 -0.23653 -0.09875 -0.06722 0.01508 0.02470 0.03938 0.08362 0.10222 0.11448 0.13481 0.14466 0.15652 0.16795 0.19784 0.21640 0.22227 0.24973 0.26542 0.28095 0.29750 0.31630 0.32291 0.32921 0.36088 0.37160 0.39409 0.40823 0.42438 0.42917 0.45711 0.48794 0.53052 0.56067 0.57731 0.60091 0.60466 0.62416 0.64605 0.69519 0.73664 0.74663 0.76228 0.77251 0.78760 0.80043 0.81228 0.86552 0.89885 0.90921 0.93819 0.99937 1.00402 1.06686 1.22749 1.28747 1.35461 1.54381 1.55551 1.65323 1.70199 22.28342 22.38430 22.47465 22.60260 22.69049 41.43500 41.44985 41.50302 41.53082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C H H H H H H -0.411897 -0.223678 -0.429339 -0.242503 -0.552660 -0.059083 -0.310161 0.205494 0.175183 0.270546 0.269141 0.288520 0.258114 0.383090 0.379234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.028808 -0.223678 -0.050105 -0.242503 -0.012973 0.229438 -0.052047 0.205494 0.175183 0.00000 -5.52715198e-01 -1.11987296e+00 9.95370670e-02 1.03247855e+02 -2.57919221e-01 6.55923526e+01 -3.81736372e+00 1.23495947e+00 3.63971643e+01 -5.9865 -0.0013 -0.0011 -0.0009 3.4466 5.8227 30.7641 34.5500 87.0810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7212 34.4111 87.0794 142.5985 179.2238 248.8059 295.6862 420.4369 477.2326 497.7704 576.8844 595.0880 616.7764 642.3619 682.4929 827.2307 848.9184 928.8071 957.0349 1005.5597 1033.3074 1047.4722 1124.0922 1174.0638 1223.2247 1250.3567 1278.5717 1322.8271 1372.8651 1423.1170 1645.1524 1672.5161 1678.0137 2965.2556 3065.0551 3127.2804 3153.2407 3516.4398 3524.8753 10.7559 4.1998 7.8745 2.6837 3.4990 3.7910 6.3258 5.1583 2.6735 2.6348 1.6288 2.9441 3.0365 1.4190 2.8144 2.5462 3.8580 3.0845 2.4438 1.2196 2.7094 2.1511 2.2520 1.1854 1.3379 1.5572 1.3853 2.0152 2.0802 1.0866 8.7364 7.4440 7.3982 1.0679 1.0904 1.0924 1.0921 1.0641 1.0641 0.0060 0.0029 0.0352 0.0322 0.0662 0.1383 0.3259 0.5372 0.3587 0.3846 0.3194 0.6143 0.6806 0.3450 0.7724 1.0266 1.6381 1.5678 1.3188 0.7266 1.7044 1.3906 1.6766 0.9627 1.1795 1.4344 1.3343 2.0777 2.3100 1.2966 13.9314 12.2687 12.2735 5.5322 6.0358 6.2946 6.3977 7.7522 7.7894 0.1165 0.1420 0.1741 1.9475 2.6333 1.9943 1.8173 6.6353 37.4554 76.3976 111.2574 5.4368 7.9045 105.3237 110.9698 3.2797 2.4227 5.9604 50.4292 54.9214 102.2133 539.3832 22.8539 14.5009 10.6752 0.8822 53.6367 97.7603 12.7495 42.2344 156.2954 165.9522 198.2986 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