Gaussian 09 GINC-KIMIK2100 CBGUSER 000000286 EM64L-G09RevD.01 15-Apr-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 86.0263 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15496.inp" -scrdir="/scratch/" chk=000000286.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 000000286 1 2 3 4 5 6 7 8 9 10 11 16 16 16 14 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 4 4 5 5 5 4 5 6 11 6 9 10 6 7 8 1.4568 1.4137 1.3569 0.981 1.2218 1.0188 1.0188 1.5035 1.096 1.0959 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 4 6 1 1 9 1 1 1 6 6 7 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 5 11 9 10 10 6 7 8 7 8 8 3 5 5 107.7526 111.9052 100.464 100.4584 106.5865 109.7882 109.7443 109.8404 108.3721 108.3361 110.7283 123.9841 110.1974 125.8185 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 5 5 4 4 4 11 11 1 1 1 7 7 8 8 1 1 1 1 1 2 2 4 5 5 5 5 5 5 4 4 5 5 5 6 6 9 6 6 6 6 6 6 9 10 6 7 8 3 5 10 2 3 2 3 2 3 -125.39 125.3845 179.9985 -60.9873 60.9696 -0.0289 -179.9731 -104.3365 178.6044 -1.3385 58.7501 -121.1929 -61.4461 118.6109 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 48 100 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 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5601 LenC2= 1053 LenP2D= 4083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00712 0.01508 0.02254 0.04164 0.06444 0.06670 0.07321 0.10973 0.12442 0.14187 0.14470 0.16896 0.20995 0.22289 0.25302 0.27483 0.29578 0.34131 0.34185 0.38015 0.43037 0.44544 0.46241 0.47101 0.51024 0.87130 RFO step: Lambda=-7.32792014D-07. 1 2 0.00063855 0.00000067 0.00000630 0.00000628 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.83733 2.76591 2.66107 1.88127 2.34997 1.95766 1.95772 2.87025 2.09303 2.09341 1.85848 1.90462 1.80940 1.81010 1.90454 1.88180 1.94489 1.94394 1.90955 1.90856 1.87493 2.14515 1.89405 2.24398 -2.14827 2.14564 3.13811 -1.04931 1.04414 -0.00126 3.13722 -1.92039 3.12820 -0.01674 1.01028 -2.13465 -1.03882 2.09943 -0.00015 -0.00020 -0.00017 -0.00010 -0.00020 0.00014 0.00012 0.00023 0.00004 0.00001 0.00017 0.00022 0.00008 -0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00007 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00004 0.00004 -0.00003 0.00006 -0.00016 -0.00036 -0.00073 0.00006 0.00038 -0.00005 -0.00010 0.00081 0.00011 0.00015 0.00011 0.00045 0.00014 0.00003 0.00003 0.00010 0.00009 0.00015 0.00019 0.00002 -0.00054 -0.00006 0.00027 -0.00027 -0.00029 -0.00038 0.00018 0.00052 0.00000 -0.00051 0.00037 -0.00011 -0.00096 0.00001 -0.00124 -0.00028 -0.00071 0.00026 -0.00049 -0.00051 -0.00031 -0.00032 -0.00046 0.00031 0.00033 0.00003 0.00002 -0.00007 0.00066 0.00118 0.00035 -0.00002 -0.00033 0.00005 0.00011 0.00015 -0.00056 -0.00037 0.00059 0.00052 -0.00020 -0.00031 0.00013 0.00037 -0.00048 -0.00107 -0.00015 -0.00006 0.00071 -0.00001 0.00065 0.00149 0.00082 0.00165 0.00065 0.00148 -0.00065 -0.00087 -0.00104 -0.00026 -0.00008 0.00026 0.00023 0.00084 0.00013 0.00008 0.00077 0.00163 0.00048 0.00001 -0.00031 0.00015 0.00020 0.00030 -0.00037 -0.00035 0.00004 0.00048 0.00008 -0.00056 -0.00016 -0.00001 -0.00031 -0.00055 -0.00015 -0.00058 0.00109 -0.00011 -0.00030 0.00149 -0.00042 0.00137 -0.00006 0.00174 2.83667 2.76504 2.66004 1.88100 2.34989 1.95793 1.95794 2.87109 2.09316 2.09349 1.85925 1.90625 1.80989 1.81011 1.90424 1.88195 1.94510 1.94424 1.90918 1.90821 1.87497 2.14563 1.89414 2.24342 -2.14842 2.14564 3.13780 -1.04986 1.04399 -0.00184 3.13831 -1.92050 3.12789 -0.01525 1.00986 -2.13328 -1.03888 2.10117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000095 0.001354 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.975467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 4 4 5 5 5 4 5 6 11 6 9 10 6 7 8 1.5014 1.4637 1.4082 0.9955 1.2436 1.036 1.036 1.5189 1.1076 1.1078 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 4 6 1 1 9 1 1 1 6 6 7 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 5 11 9 10 10 6 7 8 7 8 8 3 5 5 106.4831 109.1265 103.6712 103.7109 109.1222 107.8192 111.4341 111.3796 109.4094 109.3524 107.4254 122.9078 108.5213 128.5707 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 5 5 4 4 4 11 11 1 1 1 7 7 8 1 1 1 1 1 2 2 4 5 5 5 5 5 4 4 5 5 5 6 6 9 6 6 6 6 6 9 10 6 7 8 3 5 10 2 3 2 3 2 -123.0867 122.9364 179.8004 -60.1211 59.8246 -0.0722 179.7495 -110.0302 179.2324 -0.9591 57.8849 -122.3066 -59.5198 -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 86.0263 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; 0.000000 3.575373 0.000000 2.718581 2.277567 0.000000 1.456832 4.666037 4.163120 0.000000 1.413698 2.347407 2.429746 2.318799 0.000000 2.387112 1.356852 1.221843 3.668050 1.503525 0.000000 2.060758 2.588394 3.115332 2.562338 1.096035 2.121482 0.000000 2.061874 2.608598 3.101882 2.563566 1.095943 2.120950 1.803517 0.000000 1.923413 5.233725 4.513208 1.018833 2.945494 4.167935 3.433666 2.975285 0.000000 1.923341 5.223942 4.521506 1.018836 2.945402 4.167848 2.973553 3.434641 1.633609 0.000000 4.324801 0.981021 2.408010 5.526733 3.227163 1.948497 3.499890 3.515239 6.050054 6.041276 0.000000 9.6976030 1.9562175 1.6598013 -9.95702 -1.04301 -0.99603 -0.95447 -0.78022 -0.66973 -0.56132 -0.47754 -0.47500 -0.43904 -0.43290 -0.41417 -0.37080 -0.35713 -0.32792 -0.28550 -0.23661 -0.22192 -0.21448 -0.04293 0.01731 0.04089 0.05677 0.12091 0.12768 0.12852 0.18282 0.19070 0.20262 0.25449 0.27103 0.30397 0.33228 0.36112 0.41373 0.42135 0.51035 0.51537 0.52315 0.58283 0.61382 0.63268 0.65254 0.72224 0.72638 0.76445 0.80809 0.83173 0.87587 0.91624 0.92062 0.99105 1.02657 1.09126 1.15604 1.33617 1.56031 1.64334 1.70505 22.36450 22.56454 31.39709 41.44084 41.48802 41.52365 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 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 -18.81829 -18.79287 -18.76722 -14.03649 -10.04041 -9.95702 -1.04301 -0.99603 -0.95447 -0.78022 -0.66973 -0.56132 -0.47754 -0.47500 -0.43904 -0.43290 -0.41417 -0.37080 -0.35713 -0.32792 -0.28550 -0.23661 -0.22192 -0.21448 -0.04293 0.01731 0.04089 0.05677 0.12091 0.12768 0.12852 0.18282 0.19070 0.20262 0.25449 0.27103 0.30397 0.33228 0.36112 0.41373 0.42135 0.51035 0.51537 0.52315 0.58283 0.61382 0.63268 0.65254 0.72224 0.72638 0.76445 0.80809 0.83173 0.87587 0.91624 0.92062 0.99105 1.02657 1.09126 1.15604 1.33617 1.56031 1.64334 1.70505 22.36450 22.56454 31.39709 41.44084 41.48802 41.52365 0.00002 0.58056 0.00003 0.00000 0.00000 0.00000 -0.01515 -0.11177 0.01346 0.04025 0.04991 -0.03590 -0.00034 0.02097 0.00094 -0.00951 0.00991 0.00021 0.03136 -0.02767 -0.00013 -0.00406 -0.00024 -0.02116 0.00088 -0.05220 0.02119 -0.01497 0.00424 0.02850 -0.00618 -0.00489 -0.00328 0.00071 0.01146 -0.00055 0.00022 -0.01686 0.00798 0.01424 0.00442 0.00123 0.00036 -0.01715 0.01462 0.01549 0.00099 0.03130 -0.00200 0.00033 0.00826 -0.00553 0.00031 -0.00136 0.00214 0.00009 -0.02405 -0.00170 0.00075 -0.03661 -0.00968 0.01263 -0.07878 0.12048 -0.00145 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0.91896 0.87765 1.10196 1.40544 0.14343 0.36473 0.50531 1.13228 0.85946 0.95094 0.86438 1.00881 1.20133 1.27072 0.19463 0.40947 0.50980 1.13251 0.85918 0.97911 0.83558 1.30459 1.07775 1.00831 0.43024 0.21000 0.36434 1.15978 0.83051 0.89072 0.83293 0.76209 1.18453 0.98571 0.11579 0.51290 0.18255 1.17430 0.81416 0.75594 0.57141 0.80491 0.85086 0.98872 0.05336 0.07859 0.19736 1.17457 0.81403 0.81332 0.18895 0.89011 0.85146 0.72914 0.12360 0.08339 0.17159 0.51270 0.25265 0.51273 0.25245 0.51153 0.18741 0.51154 0.18751 0.47621 0.13739 0.6155 1.3328 0.0097 1.4681 -21.7894 -42.6089 -32.3856 -5.0772 0.0292 0.0488 10.4719 -10.3476 -0.1243 -5.0772 0.0292 0.0488 -7.1139 -3.0765 0.0002 1.2324 -11.2112 0.4866 2.5934 -1.0914 0.0355 0.1740 -407.9343 -153.9188 -37.5767 -56.2708 0.3131 -2.0029 0.0654 0.1779 -0.0396 -152.1523 -94.8902 -29.2487 0.5446 0.0255 0.2521 0 0 0 0 0 0 0 0 0 0 0 86.0263 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; 0.000000 3.643242 0.000000 2.774326 2.330694 0.000000 1.501448 4.752257 4.260696 0.000000 1.463657 2.376716 2.491714 2.375647 0.000000 2.410367 1.408179 1.243550 3.724383 1.518872 0.000000 2.133974 2.615308 3.195285 2.630816 1.107583 2.156804 0.000000 2.133456 2.627494 3.185162 2.627561 1.107784 2.156223 1.785717 0.000000 2.015636 5.350183 4.668053 1.035952 3.032818 4.266066 3.519247 3.058444 0.000000 2.016175 5.345465 4.677462 1.035978 3.032212 4.267859 3.059472 3.515415 1.688073 0.000000 4.373568 0.995524 2.412194 5.605933 3.253070 1.972993 3.535804 3.542557 6.162718 6.160713 0.000000 9.1583724 1.8851859 1.5933905 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5601 LenC2= 1050 LenP2D= 4050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -359.007665389492 -358.946608686370 0.061056703123 -359.096207580246 -0.149598893877 -359.093118004251 0.003089575995 -359.140260141214 -0.047142136963 -359.146305034674 -0.006044893460 -359.146517662734 -0.000212628060 -359.146539895661 -0.000022232927 -359.146540371695 -0.000000476033 -359.146548091810 -0.000007720115 -359.146548027799 0.000000064012 -359.146548120372 -0.000000092574 -359.146548123320 -0.000000002947 -359.146548124576 -0.000000001256 -359.146548124608 -0.000000000032 -359.146548124606 0.000000000002 -359.146548124607 -0.000000000001 -359.146548125 17 3.581572245708e+02 -1.327044874120e+03 3.687158955923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42168932e-01 5.24363412e-01 3.82681306e-03 1 2 3 4 5 6 7 8 9 10 11 8 8 8 7 6 6 1 1 1 1 1 -0.012525370 -0.031444164 0.000411392 -0.011805895 0.030704876 0.000145962 -0.011039990 -0.038774817 -0.000066064 0.008484576 0.006157927 -0.000118268 -0.009776463 0.014703645 0.000120456 0.023079031 0.002468308 0.000114395 -0.000843712 0.010835151 0.002597404 -0.000691844 0.010716914 -0.003224330 0.012439729 -0.000209661 -0.014458706 0.012379945 0.000358833 0.014501658 -0.009700007 -0.005517014 -0.000023898 0.038774817 0.013389798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -359.154337728891 -359.154640567848 -0.000302838957 -359.154610906739 0.000029661109 -359.154646161606 -0.000035254868 -359.154647133389 -0.000000971783 -359.154651791677 -0.000004658288 -359.154651764208 0.000000027469 -359.154651817947 -0.000000053739 -359.154651820122 -0.000000002175 -359.154651823694 -0.000000003572 -359.154651824106 -0.000000000412 -359.154651824113 -0.000000000007 -359.154651824114 -0.000000000001 -359.154651824 13 3.576638154066e+02 -1.316148969855e+03 3.636408298198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 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 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 -18.816575 -18.800504 -18.775895 -14.038594 -10.046195 -9.965689 -1.023633 -0.969120 -0.944355 -0.767607 -0.667236 -0.548282 -0.472945 -0.467627 -0.431050 -0.420532 -0.415530 -0.362029 -0.355850 -0.333503 -0.283300 -0.241335 -0.226225 -0.212841 -0.056451 -0.004659 0.033671 0.051034 0.101752 0.114863 0.123749 0.153731 0.184288 0.191332 0.239040 0.270821 0.310808 0.315716 0.351045 0.406187 0.416265 0.489140 0.511048 0.528388 0.574097 0.616116 0.628259 0.647239 0.714759 0.723666 0.758090 0.809498 0.818334 0.871142 0.899222 0.916447 0.985675 1.015792 1.067871 1.153428 1.292472 1.554045 1.629812 1.674180 22.352058 22.552133 31.381816 41.434667 41.470122 41.509491 29.116432 29.119216 29.117168 22.050467 15.957890 15.957209 2.505915 2.458001 2.859277 2.007145 1.905479 2.007339 1.541276 1.292762 1.267518 1.996647 2.484891 1.654134 2.226530 2.164961 2.401881 2.416270 2.317860 2.005637 2.290622 2.819386 1.712637 1.273725 2.200609 1.602542 1.270694 2.727653 1.185448 1.699877 1.627315 1.153009 1.088299 2.317826 2.163829 1.818310 2.067310 3.375444 2.396450 1.703500 2.484910 2.385080 2.664353 2.283526 2.611872 2.687534 2.703791 2.844247 2.610873 3.114876 2.980026 2.745767 2.997132 2.994107 2.545310 2.985785 3.164925 4.828371 5.066398 5.160621 57.407517 57.384207 80.073616 105.856339 105.846681 105.843695 3.576638154066D+02 PT162S 2017-04-15T01:30:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C H H H H H -0.267143 -0.401834 -0.201608 -0.457511 -0.289617 0.159833 0.234649 0.234818 0.301061 0.300945 0.386407 0.00000 -9.96569 -1.02363 -0.96912 -0.94435 -0.76761 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0.96736 0.93591 0.85946 1.07087 1.40148 0.16820 0.36325 0.50756 1.13238 0.85938 0.95448 0.88904 0.99708 1.17500 1.26944 0.21458 0.41327 0.52037 1.13257 0.85912 0.98249 0.84726 1.29317 1.06747 1.00710 0.42763 0.22078 0.36849 1.15979 0.83060 0.88503 0.83463 0.75948 1.17983 0.97229 0.13567 0.52971 0.18957 1.17438 0.81416 0.75289 0.60171 0.78414 0.83986 0.98191 0.04823 0.08012 0.20119 1.17470 0.81402 0.81456 0.22928 0.87495 0.83481 0.71087 0.11724 0.07069 0.17821 0.50643 0.25152 0.50630 0.25145 0.50150 0.19624 0.50151 0.19635 0.47211 0.14516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C H H H H H -0.265819 -0.425019 -0.206074 -0.476602 -0.278584 0.180671 0.242050 0.242248 0.302259 0.302142 0.382729 0.00000 3.76835793e-01 5.66381932e-01 -3.64733279e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9578 1.4396 -0.0093 1.7291 -21.6017 -42.5816 -32.5567 -4.3923 0.0605 0.0854 10.6450 -10.3349 -0.3101 -4.3923 0.0605 0.0854 -0.3018 -1.0602 -0.1411 2.3655 -9.9810 0.2394 3.7236 -0.5603 -0.0336 0.1894 -413.4376 -160.1496 -38.0870 -50.4006 0.7923 1.3616 0.3286 0.1461 0.2020 -159.1339 -97.1488 -30.3477 0.6959 0.0583 1.2223 0 -359.1546518 4.509E-9 1.524E-4 7.914284,-7.6837589,-0.2305251,-3.2655446,0.0449535,0.0635134 C01 [X(C2H5N1O3)] 0.3768358 0.5663819 -0.0036473 @ 0.000017446 0.000324920 0.000031847 0.000037284 -0.000301794 0.000038795 0.000092198 0.000185688 0.000090918 -0.000283865 -0.000020887 -0.000028642 0.000350950 -0.000138325 0.000041123 -0.000402910 -0.000096430 -0.000222660 -0.000006450 0.000007835 0.000047315 -0.000031216 0.000003649 -0.000009552 0.000111849 -0.000052250 -0.000086144 0.000068377 -0.000063266 0.000084990 0.000046336 0.000150859 0.000012010 86.0263 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000000286 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H5NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.0263 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5535.inp" -scrdir="/scratch/" chk=000000286-Freq.chk nprocshared=8 mem=21GB #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 000000286 1 2 3 4 5 6 7 8 9 10 11 16 16 16 14 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 (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| 0.000410 0.000154 0.025787 0.007346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.433402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 235.6896946536 70 164 70 24 24 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 86.0263 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; 0.000000 3.643241 0.000000 2.774327 2.330694 0.000000 1.501447 4.752257 4.260696 0.000000 1.463656 2.376716 2.491714 2.375647 0.000000 2.410366 1.408178 1.243551 3.724382 1.518872 0.000000 2.133973 2.615307 3.195286 2.630816 1.107583 2.156804 0.000000 2.133455 2.627494 3.185161 2.627561 1.107783 2.156222 1.785716 0.000000 2.015636 5.350183 4.668054 1.035952 3.032818 4.266066 3.519247 3.058444 0.000000 2.016175 5.345464 4.677462 1.035978 3.032212 4.267859 3.059472 3.515415 1.688072 0.000000 4.373568 0.995525 2.412194 5.605934 3.253071 1.972993 3.535804 3.542557 6.162718 6.160714 0.000000 C2H5NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 86.0263 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,5.1/rA:11OOO1NCC3HHHHH/rB:;;s1;s1;s2s3s5;s5;s5;s4;s4;s2;/rC:;;;;;;;;;;; 9.1583754 1.8851861 1.5933907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5601 LenC2= 1050 LenP2D= 4050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -359.017373600874 -358.938982493117 0.078391107758 -359.095769129976 -0.156786636860 -359.080424877269 0.015344252708 -359.138666653538 -0.058241776270 -359.154276308665 -0.015609655126 -359.154577319945 -0.000301011280 -359.154637424902 -0.000060104957 -359.154641393655 -0.000003968753 -359.154650020706 -0.000008627051 -359.154649989563 0.000000031143 -359.154650042209 -0.000000052646 -359.154650046093 -0.000000003883 -359.154650050121 -0.000000004028 -359.154650050263 -0.000000000143 -359.154650050268 -0.000000000005 -359.154650050272 -0.000000000004 -359.154650050 17 3.576638070071e+02 -1.316149000093e+03 3.636408483820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013519. IVT= 34368 IEndB= 34368 NGot= 2818572288 MDV= 2815449066 LenX= 2815449066 LenY= 2815443725 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980867. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 6.41D+01 5.65D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 5.13D+01 1.88D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 1.16D-01 6.78D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 2.03D-04 3.17D-03. 20 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 2.41D-08 2.69D-05. 4 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 4.07D-12 3.22D-07. 1 vectors produced by pass 6 Test12= 3.07D-15 2.78D-09 XBig12= 5.11D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 40.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.119 0.119 39.026 0.031 0.051 27.446 75.593 -0.418 84.671 0.099 0.080 40.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT82.700S 2017-04-15T01:30:34.000+02:00 -18.81657 -18.80050 -18.77589 -14.03859 -10.04620 -9.96569 -1.02363 -0.96912 -0.94435 -0.76761 -0.66724 -0.54828 -0.47295 -0.46763 -0.43105 -0.42053 -0.41553 -0.36203 -0.35585 -0.33350 -0.28330 -0.24133 -0.22622 -0.21284 -0.05645 -0.00466 0.03367 0.05103 0.10175 0.11486 0.12375 0.15373 0.18429 0.19133 0.23904 0.27082 0.31080 0.31572 0.35104 0.40618 0.41626 0.48914 0.51105 0.52838 0.57409 0.61611 0.62826 0.64724 0.71476 0.72367 0.75810 0.80950 0.81833 0.87114 0.89922 0.91645 0.98567 1.01579 1.06787 1.15343 1.29247 1.55404 1.62981 1.67418 22.35206 22.55213 31.38181 41.43467 41.47012 41.50949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C H H H H H -0.265817 -0.425018 -0.206070 -0.476609 -0.278576 0.180658 0.242049 0.242248 0.302261 0.302144 0.382732 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O O N C C -0.265817 -0.042286 -0.206070 0.127796 0.205720 0.180658 0.00000 3.58674139e-01 -5.78076011e-01 1.53518473e-03 5.51188261e+01 1.18797925e-01 3.90256179e+01 3.13897571e-02 5.09758523e-02 2.74460794e+01 -3.9560 -1.5683 -0.0001 0.0005 0.0008 9.9521 35.0139 65.3338 177.0912 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 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 35.0048 65.3244 177.0912 201.6425 360.8961 419.2567 498.1732 582.1791 626.4694 798.6205 876.5768 950.5248 999.2256 1051.3643 1149.9758 1167.5641 1217.1023 1252.6440 1362.2594 1449.8385 1608.5603 1693.4742 2984.0657 3035.0057 3322.9324 3461.2327 3519.0802 3.8040 2.8047 6.1220 1.1373 7.3536 5.6021 1.8015 4.7473 1.4430 4.7468 4.1943 3.4816 1.9410 2.2491 2.0699 1.0729 1.1244 1.6003 1.7209 1.0690 1.0703 8.9086 1.0566 1.1038 1.0416 1.0990 1.0642 0.0027 0.0071 0.1131 0.0272 0.5643 0.5802 0.2634 0.9480 0.3337 1.7838 1.8988 1.8534 1.1418 1.4647 1.6128 0.8617 0.9814 1.4795 1.8816 1.3240 1.6317 15.0529 5.5435 5.9907 6.7761 7.7574 7.7645 0.2883 0.1144 5.1917 85.8610 5.5888 13.5119 24.3572 35.2131 153.5417 14.2263 1.5564 195.4512 0.1124 189.0817 54.6537 0.1875 0.3978 11.0864 17.2890 29.4059 22.4020 223.8176 30.4033 21.2613 2.6373 0.2076 25.7751 8 8 8 7 6 6 1 1 1 1 1 0.00 0.01 0.33 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 -0.03 0.00 0.00 -0.04 0.11 0.22 -0.18 -0.11 -0.22 -0.18 0.06 -0.55 0.01 -0.06 0.55 -0.01 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.04 -0.05 0.26 -0.50 0.05 -0.27 -0.49 -0.13 0.03 0.23 0.13 -0.02 0.23 0.00 0.00 0.28 -0.17 -0.09 0.00 -0.18 0.12 0.00 0.34 -0.06 0.00 0.01 0.30 0.00 -0.02 -0.25 0.01 0.04 -0.13 0.00 0.02 -0.23 -0.01 0.01 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