Gaussian 09 GINC-KIMIK2066 CBGUSER 000090327 EM64L-G09RevD.01 16-Jun-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 150.1164 0 1 AuxInfo=1/0/N:10,11,6,9,12,5,7,8,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,11.2/rA:25NN2N1C3CCC3C3CCCC2HHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s7;s5;s6;s8;s3s9;s5;s5;s6;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25648.inp" -scrdir="/scratch/" chk=000090327.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 000090327 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 4 5 7 4 8 12 6 9 13 14 10 15 16 8 17 11 12 18 19 20 21 22 23 24 25 1.3672 1.4439 1.3664 1.3145 1.3725 1.1603 1.4772 1.5291 1.0951 1.0979 1.532 1.0948 1.0973 1.375 1.0814 1.4711 1.4701 1.0964 1.097 1.0954 1.0945 1.0945 1.0944 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 5 4 1 1 2 1 1 1 9 9 13 4 4 4 10 10 15 1 1 8 2 2 7 5 5 5 12 12 18 6 6 6 20 20 21 8 8 8 23 23 24 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 7 7 8 2 6 6 9 13 14 13 14 14 10 15 16 15 16 16 8 17 17 7 11 11 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 126.9283 107.44 125.6317 104.7513 111.8063 122.1942 125.9995 113.4717 108.8192 107.113 111.1764 110.0191 105.8866 112.847 111.8682 108.5087 109.4908 108.1643 105.6361 104.838 122.5777 132.5842 111.1645 120.6095 128.226 112.2223 110.0611 109.6182 109.2437 109.2903 106.2229 110.8855 110.1601 111.4487 108.1809 107.8156 108.2359 110.3985 110.3987 111.5623 108.2806 108.0539 108.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 3 3 12 12 9 9 21 21 -1 -2 180.0825 estimate D2E/DX2|estimate D2E/DX2 179.9543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 7 7 4 4 4 7 7 7 4 4 5 5 8 8 4 4 1 1 1 2 2 2 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 17 17 2 2 2 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 2 6 2 6 9 13 14 9 13 14 8 17 8 17 1 6 7 11 10 15 16 10 15 16 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 2 11 2 11 23 24 25 23 24 25 179.9999 0.0393 -0.0181 -179.9787 -90.0196 34.317 148.3662 90.0015 -145.6618 -31.6126 -0.0091 179.932 179.9731 -0.0858 0.0369 179.9957 -0.0431 179.9507 -90.0412 33.9617 150.1055 90.004 -145.9931 -29.8493 179.3933 57.508 -58.9738 56.3433 -65.5419 177.9763 -60.6305 177.4842 61.0024 -58.9435 -178.6691 61.1722 175.7552 56.0296 -64.1291 61.1079 -58.6177 -178.7764 0.0325 -179.9607 -179.9001 0.1067 -59.8311 59.8606 -179.9951 120.1615 -120.1468 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4569 LenP2D= 15851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.98D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00338 0.00364 0.00756 0.01120 0.01173 0.01723 0.01765 0.02220 0.02448 0.04051 0.04239 0.04469 0.04991 0.05265 0.05456 0.05512 0.05609 0.05746 0.06163 0.07411 0.07501 0.08318 0.09406 0.09588 0.12801 0.12968 0.15598 0.15741 0.15999 0.16003 0.16011 0.16037 0.16047 0.16101 0.16418 0.20928 0.21943 0.23164 0.24606 0.24810 0.24907 0.25366 0.28454 0.29663 0.30575 0.33857 0.34012 0.34026 0.34097 0.34192 0.34226 0.34276 0.34283 0.34299 0.34303 0.34318 0.34377 0.35142 0.35757 0.36021 0.37217 0.39652 0.44688 0.46457 0.50582 0.52965 0.62660 1.24356 RFO step: Lambda=-6.10403243D-08. 1 2 0.00047691 0.00000018 0.00000018 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65309 2.76793 2.66291 2.55246 2.66571 2.25503 2.84290 2.95097 2.08298 2.08554 2.93585 2.09419 2.08506 2.63695 2.05451 2.83729 2.78023 2.09001 2.08943 2.08541 2.08801 2.08996 2.08858 2.08870 2.08530 2.22295 1.86910 2.18694 1.86037 1.92795 2.17007 2.18390 1.94207 1.90913 1.90986 1.91377 1.91231 1.87548 1.97579 1.93869 1.86097 1.91399 1.90556 1.86459 1.85578 2.12978 2.29738 1.91148 2.11909 2.25261 1.95370 1.91418 1.91181 1.90668 1.90773 1.86773 1.92164 1.93029 1.95214 1.89216 1.88148 1.88429 1.93472 1.93434 1.94252 1.86819 1.89058 1.89108 3.12625 3.16186 3.05930 -0.13398 0.01263 3.10253 -1.59231 0.52482 2.57510 1.43804 -2.72801 -0.67774 -0.01277 -3.13339 -3.06192 0.10063 -0.00711 -3.09652 -0.00117 3.13906 -1.41367 0.74861 2.77389 1.66870 -2.45219 -0.42692 -3.12554 1.03838 -1.00659 1.04322 -1.07604 -3.12101 -1.01119 -3.13046 1.10776 -1.00944 -3.10022 1.08206 3.09800 1.00722 -1.09369 1.06055 -1.03023 -3.13114 0.00878 -3.13132 3.12659 -0.01351 -1.03764 1.03427 3.14010 2.10230 -2.10898 -0.00315 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00004 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00031 -0.00014 0.00033 0.00033 -0.00011 -0.00011 0.00027 0.00027 0.00032 0.00078 0.00079 0.00084 0.00022 -0.00005 -0.00021 -0.00048 -0.00004 -0.00005 0.00018 0.00015 -0.00104 -0.00102 -0.00099 -0.00103 -0.00102 -0.00099 0.00005 0.00002 0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 0.00006 0.00004 0.00005 0.00008 0.00006 0.00006 0.00003 0.00001 0.00002 -0.00025 -0.00021 0.00005 0.00009 0.00006 0.00005 0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00004 0.00015 -0.00005 -0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00003 0.00002 0.00010 -0.00009 -0.00004 -0.00003 0.00001 -0.00009 -0.00006 0.00021 0.00014 0.00000 -0.00019 0.00009 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00007 -0.00001 -0.00010 -0.00005 0.00001 0.00006 0.00009 0.00000 -0.00004 0.00011 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00005 0.00059 0.00024 0.00005 0.00066 -0.00103 -0.00042 -0.00143 -0.00159 -0.00134 -0.00017 -0.00033 -0.00008 0.00085 0.00001 -0.00020 -0.00103 0.00076 0.00015 -0.00021 -0.00025 0.00011 0.00033 0.00023 0.00081 0.00103 0.00093 0.00016 0.00023 0.00020 0.00028 0.00035 0.00032 0.00011 0.00018 0.00015 0.00020 0.00024 0.00025 0.00003 0.00008 0.00008 0.00001 0.00005 0.00006 -0.00041 -0.00037 0.00054 0.00058 -0.00049 -0.00050 -0.00047 -0.00053 -0.00055 -0.00051 0.00000 0.00005 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00013 -0.00005 -0.00006 -0.00003 0.00000 -0.00002 -0.00006 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00005 0.00014 -0.00002 0.00003 0.00009 -0.00009 -0.00004 0.00004 -0.00003 -0.00011 -0.00008 0.00024 0.00012 -0.00002 -0.00019 0.00012 -0.00009 0.00005 0.00007 -0.00003 -0.00002 -0.00001 0.00008 -0.00007 0.00002 -0.00012 -0.00006 0.00003 0.00005 0.00009 -0.00001 -0.00006 0.00009 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00002 0.00007 0.00028 0.00010 0.00038 0.00099 -0.00114 -0.00053 -0.00117 -0.00131 -0.00102 0.00061 0.00046 0.00076 0.00107 -0.00004 -0.00041 -0.00151 0.00072 0.00010 -0.00003 -0.00010 -0.00093 -0.00069 -0.00076 -0.00022 0.00001 -0.00005 0.00021 0.00025 0.00024 0.00027 0.00031 0.00030 0.00009 0.00012 0.00012 0.00026 0.00029 0.00029 0.00011 0.00013 0.00014 0.00004 0.00006 0.00007 -0.00066 -0.00058 0.00060 0.00067 -0.00042 -0.00045 -0.00040 -0.00051 -0.00054 -0.00049 2.65310 2.76799 2.66286 2.55249 2.66569 2.25503 2.84293 2.95111 2.08293 2.08547 2.93581 2.09419 2.08504 2.63689 2.05450 2.83731 2.78025 2.08998 2.08942 2.08541 2.08800 2.08994 2.08858 2.08870 2.08528 2.22299 1.86905 2.18708 1.86035 1.92798 2.17016 2.18381 1.94203 1.90917 1.90983 1.91365 1.91223 1.87572 1.97591 1.93867 1.86078 1.91411 1.90546 1.86464 1.85585 2.12975 2.29737 1.91147 2.11918 2.25254 1.95372 1.91406 1.91174 1.90671 1.90777 1.86782 1.92163 1.93023 1.95222 1.89217 1.88147 1.88427 1.93471 1.93435 1.94247 1.86816 1.89060 1.89115 3.12653 3.16196 3.05968 -0.13299 0.01149 3.10201 -1.59348 0.52351 2.57408 1.43865 -2.72755 -0.67698 -0.01170 -3.13343 -3.06233 0.09912 -0.00639 -3.09642 -0.00120 3.13896 -1.41460 0.74792 2.77313 1.66848 -2.45218 -0.42697 -3.12533 1.03863 -1.00634 1.04350 -1.07573 -3.12070 -1.01110 -3.13033 1.10788 -1.00918 -3.09993 1.08235 3.09810 1.00735 -1.09355 1.06059 -1.03016 -3.13107 0.00812 -3.13190 3.12718 -0.01283 -1.03806 1.03382 3.13969 2.10179 -2.10951 -0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.002006 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 4 5 7 4 8 12 6 9 13 14 10 15 16 8 17 11 12 18 19 20 21 22 23 24 25 1.404 1.4647 1.4092 1.3507 1.4106 1.1933 1.5044 1.5616 1.1023 1.1036 1.5536 1.1082 1.1034 1.3954 1.0872 1.5014 1.4712 1.106 1.1057 1.1036 1.1049 1.106 1.1052 1.1053 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 5 4 1 1 2 1 1 1 9 9 13 4 4 4 10 10 15 1 1 8 2 2 7 5 5 5 12 12 18 6 6 6 20 20 21 8 8 8 23 23 24 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 7 7 8 2 6 6 9 13 14 13 14 14 10 15 16 15 16 16 8 17 17 7 11 11 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 127.3657 107.0913 125.3025 106.5915 110.4636 124.3358 125.1281 111.2726 109.3854 109.4269 109.6508 109.567 107.4571 113.2043 111.079 106.6258 109.6633 109.1803 106.8334 106.3282 122.0277 131.6304 109.5198 121.4151 129.0651 111.9389 109.6745 109.5384 109.2447 109.3047 107.013 110.1017 110.5973 111.8492 108.4129 107.8011 107.9619 110.8515 110.8297 111.2985 107.0392 108.322 108.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 3 12 9 21 -1 179.1208 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 7 7 4 4 4 7 7 7 4 4 5 5 8 8 4 4 1 1 1 2 2 2 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 17 17 2 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 2 6 2 6 9 13 14 9 13 14 8 17 8 17 1 6 7 11 10 15 16 10 15 16 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 2 11 2 11 23 24 25 23 24 175.2847 -7.6766 0.7235 177.7621 -91.2326 30.0699 147.5421 82.3939 -156.3036 -38.8314 -0.7315 -179.5303 -175.4354 5.7659 -0.4075 -177.4176 -0.0672 179.8547 -80.9975 42.8924 158.9321 95.6097 -140.5004 -24.4607 -179.0803 59.4947 -57.6732 59.7724 -61.6526 -178.8205 -57.937 -179.362 63.4701 -57.8366 -177.6293 61.9973 177.5021 57.7093 -62.6641 60.7652 -59.0276 -179.401 0.5028 -179.4114 179.1402 -0.774 -59.4525 59.2593 179.9143 120.4527 -120.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,11,6,9,12,5,7,8,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,11.2/rA:25NN2N1C3CCC3C3CCCC2HHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s7;s5;s6;s8;s3s9;s5;s5;s6;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220846 0.000000 4.872512 6.943611 0.000000 1.367175 1.314473 5.766280 0.000000 1.443902 3.612978 3.507676 2.515178 0.000000 2.490672 2.488517 5.708275 1.477229 3.023266 0.000000 1.366431 2.266518 5.754903 2.203654 2.500162 3.618608 0.000000 2.172577 1.372487 6.927319 2.128448 3.579930 3.574138 1.375012 0.000000 2.486306 4.438174 2.630375 3.380025 1.529086 3.687312 3.364133 4.410209 0.000000 3.343201 3.349135 6.272903 2.507350 3.674508 1.532040 4.431768 4.395506 4.654043 0.000000 3.616298 2.470647 8.258193 3.531425 4.981534 4.912582 2.560886 1.471119 5.743610 5.661550 0.000000 3.779880 5.824600 1.160261 4.681164 2.489917 4.743187 4.668518 5.804477 1.470115 5.461924 7.138638 0.000000 2.074698 3.932666 3.570335 2.693440 1.095139 2.708188 3.306659 4.191772 2.178824 2.990557 5.635330 2.740132 0.000000 2.055053 4.228801 3.597587 3.308785 1.097918 3.986111 2.630337 3.896929 2.166323 4.422130 5.162001 2.755981 1.750148 0.000000 2.692738 3.319233 4.833835 2.141358 2.737719 1.094753 3.975584 4.219517 3.036783 2.159825 5.624815 3.926466 2.357274 3.796143 0.000000 3.321385 2.654187 6.535910 2.101301 4.005582 1.097315 4.267868 3.926241 4.463498 2.144623 5.093280 5.563488 3.774314 4.998452 1.746466 0.000000 2.151228 3.328989 5.671545 3.235896 2.802182 4.588949 1.081387 2.252194 3.525066 5.343735 3.038376 4.663994 3.737954 2.543156 4.814698 5.296591 0.000000 2.738796 4.268348 3.165704 3.202819 2.165689 3.226148 3.741219 4.512479 1.096359 4.387832 5.858002 2.103730 2.554623 3.074156 2.432760 3.809256 4.139502 0.000000 2.743041 4.575950 3.166270 3.760508 2.160506 4.372286 3.185746 4.274091 1.096967 5.464738 5.441037 2.104775 3.078541 2.503206 3.859799 5.052471 3.122888 1.754232 0.000000 3.758397 3.200236 7.253207 2.773751 4.377325 2.177963 4.592833 4.284935 5.481467 1.095374 5.359486 6.398565 3.821735 5.019844 3.074580 2.496368 5.546483 5.254246 6.182936 0.000000 4.290422 4.293968 6.553690 3.445285 4.435337 2.168165 5.453745 5.418682 5.219056 1.094516 6.676890 5.857063 3.626497 5.233086 2.471686 2.468921 6.358564 4.821510 6.120447 1.773688 0.000000 3.197776 3.768477 5.754945 2.798695 3.232486 2.184319 4.304086 4.544998 4.392135 1.094455 5.858532 5.030437 2.396059 3.788359 2.542416 3.069366 5.065686 4.367153 5.249065 1.769535 1.773560 0.000000 4.190019 2.781982 8.977530 3.929292 5.568057 5.200660 3.262008 2.117602 6.510460 5.695515 1.094406 7.876085 6.074889 5.716611 6.051755 5.348401 3.779620 6.623127 6.325233 5.195873 6.707178 5.905010 0.000000 4.190463 2.782244 8.708104 3.929952 5.568668 5.201366 3.262038 2.117710 6.117008 6.120167 1.094545 7.561826 6.244027 5.885338 5.883674 5.174307 3.778901 6.073921 5.752104 5.832357 7.058588 6.470970 1.774043 0.000000 4.007254 3.384253 8.339974 4.255120 5.222921 5.706213 2.724921 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0.000000 2.189218 3.360305 5.655931 3.297906 2.847329 4.695359 1.087202 2.268232 3.477994 5.392283 3.084182 4.621741 3.834552 2.661867 4.973319 5.385291 0.000000 2.753623 4.267596 3.208118 3.240308 2.196519 3.439978 3.705765 4.492236 1.105984 4.582288 5.838708 2.111959 2.539056 3.104523 2.710192 4.083865 4.097469 0.000000 2.737332 4.537758 3.209537 3.785505 2.194534 4.553371 3.089162 4.190184 1.105680 5.587413 5.348751 2.112491 3.102530 2.548270 4.125444 5.276464 3.008666 1.778010 0.000000 3.725775 3.301370 7.410433 2.799809 4.373361 2.193153 4.590982 4.362689 5.578099 1.103551 5.482886 6.528173 3.852916 4.958014 3.104907 2.524633 5.517200 5.410048 6.235278 0.000000 4.351315 4.392972 6.870692 3.502264 4.540375 2.200515 5.544681 5.543533 5.458835 1.104926 6.828853 6.144781 3.715522 5.279992 2.523033 2.521600 6.442490 5.109254 6.333407 1.791362 0.000000 3.202264 3.908661 5.890068 2.859334 3.234809 2.217133 4.376760 4.695573 4.482044 1.105961 6.057406 5.148652 2.428575 3.740620 2.574017 3.114040 5.114141 4.488167 5.311160 1.785276 1.788214 0.000000 4.300314 2.858243 9.072648 4.048135 5.705607 5.315686 3.327348 2.158044 6.542332 5.861134 1.105230 7.932263 6.288019 5.913021 6.176703 5.371140 3.834929 6.642275 6.262898 5.328433 6.856483 6.140916 0.000000 4.306508 2.856671 8.730125 4.048613 5.682864 5.334314 3.329072 2.157820 6.105342 6.298124 1.105294 7.551536 6.392283 6.065236 6.000195 5.254518 3.843212 6.042288 5.665215 6.002440 7.232542 6.678752 1.777395 0.000000 4.110486 3.455171 8.351284 4.371256 5.331156 5.839364 2.782190 2.162308 5.911839 6.593298 1.103492 7.241157 6.165776 5.383287 6.466374 6.077970 2.839679 6.174299 5.366760 6.309411 7.645761 6.687831 1.790534 1.790913 0.000000 1.3095436 0.5357895 0.4055734 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4557 LenP2D= 15717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.22D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -514.044713681571 -514.066896809747 -0.022183128176 -514.200024304717 -0.133127494970 -513.825354052074 0.374670252643 -514.251376789627 -0.426022737554 -514.282928705280 -0.031551915652 -514.283465561104 -0.000536855824 -514.283494874947 -0.000029313844 -514.283500740331 -0.000005865384 -514.283634185135 -0.000133444805 -514.283634386572 -0.000000201436 -514.283634424862 -0.000000038290 -514.283634482297 -0.000000057435 -514.283634488061 -0.000000005764 -514.283634489188 -0.000000001128 -514.283634489291 -0.000000000103 -514.283634489300 -0.000000000009 -514.283634489304 -0.000000000005 -514.283634489 18 5.126414263202e+02 -2.530817055680e+03 8.361136564661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02907382e-01 -2.52193524e-01 9.89471944e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026131579 0.005550826 0.003459016 -0.024782268 0.009082678 -0.009323699 0.070606269 0.004418836 0.018263572 0.024018396 0.030625677 -0.010594351 0.001273741 0.001569562 0.016766822 -0.001963366 0.012275179 -0.006239117 -0.002550686 -0.025780196 0.006816459 -0.021972161 -0.023244449 0.003131665 0.006597234 -0.002028246 -0.005072973 0.000111999 0.004210072 0.002434927 -0.008484838 -0.009292198 0.001074562 -0.069692535 -0.004813027 -0.018917158 0.003578571 0.004838079 -0.000406105 0.004040938 -0.002811595 0.002955006 0.007768017 -0.001425023 -0.001872225 -0.003513900 -0.000184598 -0.003623965 -0.000695883 -0.003176317 0.001379073 -0.000016186 0.004266540 -0.004904838 -0.000389470 -0.005740556 -0.001399552 -0.005094720 -0.000126288 0.001177709 0.002585614 0.006677803 -0.000323047 0.003732291 -0.001375334 0.006713183 -0.006725080 0.002410831 0.002100874 -0.004776054 -0.000180335 -0.005651823 0.000212498 -0.005747922 0.002055989 0.070606269 0.014938130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.296497729999 -514.296522844463 -0.000025114464 -514.296522614876 0.000000229587 -514.296522958947 -0.000000344070 -514.296523000247 -0.000000041300 -514.296523009486 -0.000000009239 -514.296523010311 -0.000000000825 -514.296523010336 -0.000000000025 -514.296523010354 -0.000000000018 -514.296523010 9 5.116991435080e+02 -2.505361930291e+03 8.240323662942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.062637 -14.029460 -13.978635 -9.977788 -9.966981 -9.964555 -9.958462 -9.927928 -9.924066 -9.916673 -9.896868 -9.888520 -0.938606 -0.852297 -0.822127 -0.741849 -0.728115 -0.678642 -0.651163 -0.618412 -0.575856 -0.529437 -0.511811 -0.487606 -0.464221 -0.452288 -0.418827 -0.414908 -0.405674 -0.386745 -0.378883 -0.371410 -0.357970 -0.348853 -0.336405 -0.329810 -0.318990 -0.314779 -0.311415 -0.306347 -0.303474 -0.236758 -0.211097 -0.196130 -0.036762 -0.024960 -0.015641 0.020944 0.050010 0.058324 0.085188 0.093493 0.097366 0.099550 0.114167 0.125768 0.127532 0.139150 0.141327 0.151175 0.161752 0.165889 0.168095 0.171115 0.179289 0.183566 0.192094 0.195192 0.209719 0.232604 0.239151 0.245981 0.258564 0.267691 0.273628 0.280130 0.291879 0.293747 0.301416 0.314123 0.320442 0.341838 0.360758 0.372044 0.379213 0.381130 0.386638 0.405986 0.419269 0.426285 0.436999 0.448010 0.459004 0.471753 0.485990 0.497021 0.516560 0.526106 0.564000 0.598005 0.610976 0.620553 0.642765 0.669469 0.706226 0.723974 0.764955 0.799527 0.831580 0.866061 0.873302 0.889838 0.903151 0.930713 0.953972 0.976937 1.009867 1.034833 1.059671 1.071222 1.078465 1.084002 1.102571 1.122635 1.136284 1.196965 1.212124 1.247928 1.284606 1.294007 1.307412 1.388260 1.438526 1.493408 22.396470 22.418236 22.451541 22.535513 22.597099 22.617305 22.623274 22.647140 22.682295 31.458531 31.474937 31.562697 22.045401 22.047942 22.046737 15.958542 15.956921 15.949735 15.955661 15.955111 15.956215 15.957361 15.957741 15.956140 1.795317 2.193304 1.890810 1.665321 1.468649 1.531671 1.593025 1.564658 1.443929 1.452963 1.423197 1.429990 1.394815 1.070677 1.200729 1.125248 1.233901 1.197609 1.124575 1.139669 1.141281 1.367189 1.170209 1.327065 1.264982 1.908229 1.197901 1.450716 1.419031 1.668799 1.914178 1.336428 1.773283 1.705404 1.787946 1.722537 1.204140 1.124048 1.271918 1.221136 1.170824 1.283309 1.506761 1.337506 1.198083 1.208999 1.398469 1.161928 1.152725 1.210175 1.297782 1.192283 1.174843 0.993681 1.228499 1.511175 1.412367 1.638014 1.196488 1.051489 1.462959 1.367980 1.545335 1.558834 1.419175 1.673389 1.725945 1.604807 1.625410 1.926110 1.773092 1.732954 2.450923 1.978209 1.980187 1.696396 2.167524 1.532904 1.933369 1.860550 1.886210 2.068478 2.274779 2.209109 1.953517 2.638724 2.675515 2.064236 2.004501 2.193051 2.189547 2.051762 2.048438 2.302721 2.826285 2.822672 3.476088 3.072457 3.151092 2.767269 2.934127 3.104658 2.995602 3.098703 2.805514 2.622021 2.793175 2.533442 2.612175 2.588993 2.614463 2.733114 2.738636 2.782466 2.814919 2.849559 3.425509 3.070850 2.916429 3.078577 3.510812 4.007660 57.413504 57.409188 57.411966 57.400515 57.400398 57.390129 57.391032 57.381085 57.386464 80.069078 80.064603 80.069629 5.116991435080D+02 PT1435.600S 2017-06-16T21:38:34.000+02:00 Mulliken charges: 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 N N N C C C C C C C C C H H H H H H H H H H H H H -0.108253 -0.061495 0.020995 0.186846 -0.421239 -0.507398 -0.408097 0.197259 -0.421802 -0.675564 -0.795334 -0.158878 0.256517 0.252708 0.207122 0.253730 0.273567 0.265594 0.270847 0.246603 0.226334 0.205278 0.238979 0.237939 0.217742 0.00000 -9.96455 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0.00106 0.00267 -0.00612 -0.00666 -0.00515 -0.00780 0.02217 0.03350 -0.35148 -0.29252 -0.63065 -0.03229 -0.12997 -0.42353 -0.22775 0.21971 -0.28519 -0.03164 1.12638 0.41131 -0.69194 -0.85838 -0.13835 0.34079 -0.00468 -0.20673 0.46914 0.61935 -1.13581 -0.05147 0.02373 0.18520 -0.57209 0.11317 -0.16628 0.06190 0.20504 0.09074 0.16724 -0.07306 -0.01403 0.57736 0.56755 0.13703 -0.48130 -0.13053 -0.05339 -0.04535 -1.00886 -0.42530 -0.10425 0.06129 0.34932 -0.04896 0.35521 0.50127 -0.06998 -0.02928 -0.05181 0.02674 -0.23696 -0.29782 -0.09546 0.07903 -0.06479 -0.65787 -0.52379 0.99698 0.08286 0.18646 0.68412 -0.35942 -0.13295 0.26375 -0.31803 -0.11663 -0.09114 -1.16867 1.30740 -1.36010 0.60344 0.74565 0.15441 -0.40077 -0.05215 -0.33485 0.43930 0.39378 -0.23805 -0.33817 0.01742 -0.03949 -0.03110 -0.02265 0.00741 0.04058 -0.04419 -0.05251 -0.01625 0.12312 0.00144 0.00542 0.02127 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15923 0.83103 0.83188 0.69173 0.97407 1.00257 1.10571 0.09520 0.10590 0.35744 1.15982 0.83027 0.88791 0.77448 1.03075 0.95523 0.92135 0.17931 0.08014 0.29756 1.16046 0.82961 0.95544 0.75104 1.05325 0.82272 0.82791 0.16104 0.22157 0.22331 1.17440 0.81416 0.77336 0.28618 0.84193 0.87971 0.82584 0.08294 -0.06656 0.17280 1.17430 0.81429 0.73424 0.66056 0.76659 0.97024 0.90412 0.04275 0.20888 0.13009 1.17423 0.81425 0.72245 0.65607 0.93135 0.85550 0.89910 0.17318 0.10910 0.14528 1.17431 0.81422 0.75101 0.46458 0.86998 0.85773 0.89029 0.08070 0.18812 0.27441 1.17439 0.81416 0.76189 0.35885 0.90901 0.83778 0.82016 0.00135 -0.06582 0.18582 1.17425 0.81423 0.73059 0.63248 0.82308 0.95399 0.91467 0.05149 0.20091 0.12182 1.17427 0.81438 0.72713 0.68332 0.93026 0.89349 0.87364 0.24162 0.18031 0.14740 1.17418 0.81433 0.72453 0.71443 0.89196 0.91161 0.93256 0.18991 0.20233 0.22946 1.17466 0.81384 0.78780 0.32730 0.93747 0.77778 0.78863 0.10765 0.21857 0.20834 0.51333 0.23728 0.51200 0.23628 0.51353 0.28646 0.50878 0.23915 0.51316 0.21839 0.50324 0.23185 0.50350 0.22452 0.50898 0.24806 0.51078 0.26465 0.51197 0.28387 0.50723 0.25454 0.50732 0.25562 0.51046 0.27220 Mulliken charges: 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 N N N C C C C C C C C C H H H H H H H H H H H H H -0.154747 -0.116814 -0.006341 0.215242 -0.406045 -0.480521 -0.365348 0.202406 -0.417511 -0.665827 -0.785303 -0.142035 0.249390 0.251721 0.200012 0.252072 0.268450 0.264902 0.271978 0.242957 0.224563 0.204168 0.238239 0.237056 0.217336 0.00000 -3.13097398e-01 -1.56779643e-01 1.81276173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7958 -0.3985 0.4608 1.0022 -102.0119 -65.3135 -71.7565 5.7407 -3.4923 -0.6574 -22.3179 14.3805 7.9374 5.7407 -3.4923 -0.6574 -131.2831 -3.4704 -2.7111 -1.1203 1.7732 -1.2221 10.2612 -2.4535 0.3735 -0.6114 -3257.2818 -1016.7127 -203.0900 144.6693 -52.0681 -2.0095 -28.2474 -0.6218 -13.3439 -588.9838 -443.1047 -209.1809 10.9300 -3.6293 -0.8248 0 -514.296523 7.066E-9 3.158E-5 -16.5928187,10.691544,5.9012746,4.2680678,-2.596439,-0.4887737 C01 [X(C9H13N3)] -0.3130974 -0.1567796 0.1812762 @ 0.000026726 -0.000052120 -0.000105729 -0.000007635 0.000024422 -0.000027790 -0.000037274 -0.000024714 -0.000008955 0.000003281 -0.000029259 0.000083449 -0.000034501 0.000043443 0.000099684 0.000009928 0.000025623 -0.000000936 -0.000056984 0.000073710 0.000080944 0.000020311 -0.000029258 -0.000025667 0.000059597 -0.000059316 -0.000061752 -0.000002520 -0.000004252 0.000009083 -0.000008354 -0.000012615 -0.000005169 0.000029621 0.000039417 0.000000457 0.000004293 -0.000014119 -0.000031690 0.000001437 -0.000006737 -0.000024577 0.000000327 -0.000002002 0.000000663 0.000000734 -0.000007765 0.000012215 0.000006648 -0.000004148 -0.000028647 -0.000001597 0.000007913 0.000015886 -0.000017362 0.000008064 0.000007364 0.000004238 -0.000000732 0.000007095 0.000003296 -0.000003350 0.000008847 -0.000000626 0.000004092 -0.000000158 0.000002779 0.000002006 0.000001994 -0.000007220 0.000013645 0.000000355 0.000000859 0.000008052 -0.000006966 150.1164 AuxInfo=1/0/N:10,11,6,9,12,5,7,8,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,11.2/rA:25NN2N1C3CCC3C3CCCC2HHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s7;s5;s6;s8;s3s9;s5;s5;s6;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000090327 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:10,11,6,9,12,5,7,8,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,11.2/rA:25NN2N1C3CCC3C3CCCC2HHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s7;s5;s6;s8;s3s9;s5;s5;s6;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26298.inp" -scrdir="/scratch/" chk=000090327-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 000090327 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000032 0.012590 0.003853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.471717e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.3339018454 146 340 146 44 44 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,11,6,9,12,5,7,8,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,11.2/rA:25NN2N1C3CCC3C3CCCC2HHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s7;s5;s6;s8;s3s9;s5;s5;s6;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263063 0.000000 4.917005 7.014433 0.000000 1.403955 1.350704 5.857093 0.000000 1.464726 3.679522 3.545067 2.571495 0.000000 2.572341 2.534969 5.939829 1.504398 3.146536 0.000000 1.409151 2.291830 5.768694 2.262670 2.552782 3.716481 0.000000 2.244665 1.410632 6.970772 2.214141 3.664020 3.677611 1.395414 0.000000 2.498732 4.450378 2.664375 3.427267 1.561587 3.883418 3.330862 4.400079 0.000000 3.365077 3.455624 6.481988 2.553156 3.724896 1.553583 4.494851 4.514201 4.807142 0.000000 3.719675 2.540095 8.299260 3.644940 5.094305 5.036349 2.615752 1.501428 5.738031 5.816865 0.000000 3.799222 5.858659 1.193311 4.742678 2.513927 4.953089 4.650337 5.812254 1.471236 5.647301 7.145126 0.000000 2.105276 4.024252 3.614341 2.741295 1.102263 2.780717 3.404296 4.323240 2.193451 3.044929 5.804458 2.770132 0.000000 2.106824 4.335303 3.594393 3.389875 1.103620 4.092745 2.746453 4.035888 2.193375 4.424500 5.339020 2.755326 1.778435 0.000000 2.814066 3.351981 5.127464 2.165761 2.919927 1.108195 4.110045 4.331918 3.308703 2.190976 5.752435 4.207162 2.441783 3.963739 0.000000 3.401717 2.637775 6.824901 2.104873 4.145438 1.103366 4.339704 3.976846 4.700548 2.181144 5.151575 5.822470 3.857016 5.119628 1.775866 0.000000 2.189218 3.360305 5.655932 3.297906 2.847329 4.695359 1.087202 2.268231 3.477995 5.392283 3.084182 4.621741 3.834552 2.661867 4.973320 5.385291 0.000000 2.753622 4.267595 3.208117 3.240307 2.196518 3.439978 3.705764 4.492236 1.105983 4.582288 5.838708 2.111959 2.539056 3.104523 2.710192 4.083866 4.097469 0.000000 2.737332 4.537758 3.209537 3.785505 2.194534 4.553371 3.089162 4.190185 1.105680 5.587413 5.348751 2.112491 3.102529 2.548270 4.125444 5.276465 3.008666 1.778010 0.000000 3.725775 3.301370 7.410433 2.799809 4.373361 2.193153 4.590983 4.362689 5.578099 1.103550 5.482886 6.528173 3.852915 4.958014 3.104907 2.524632 5.517200 5.410048 6.235277 0.000000 4.351315 4.392973 6.870692 3.502265 4.540375 2.200515 5.544681 5.543534 5.458836 1.104926 6.828853 6.144781 3.715522 5.279992 2.523034 2.521600 6.442490 5.109254 6.333407 1.791361 0.000000 3.202264 3.908661 5.890068 2.859334 3.234809 2.217133 4.376760 4.695573 4.482044 1.105961 6.057406 5.148652 2.428575 3.740620 2.574017 3.114040 5.114141 4.488167 5.311160 1.785275 1.788214 0.000000 4.300313 2.858243 9.072648 4.048135 5.705607 5.315686 3.327348 2.158043 6.542332 5.861134 1.105229 7.932262 6.288019 5.913021 6.176703 5.371140 3.834928 6.642274 6.262897 5.328433 6.856483 6.140916 0.000000 4.306509 2.856671 8.730125 4.048612 5.682865 5.334315 3.329073 2.157820 6.105342 6.298124 1.105294 7.551536 6.392283 6.065237 6.000196 5.254518 3.843211 6.042288 5.665216 6.002440 7.232541 6.678751 1.777394 0.000000 4.110487 3.455171 8.351284 4.371257 5.331157 5.839365 2.782191 2.162308 5.911839 6.593299 1.103492 7.241157 6.165776 5.383287 6.466375 6.077971 2.839679 6.174299 5.366761 6.309411 7.645762 6.687832 1.790534 1.790913 0.000000 C9H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,11,6,9,12,5,7,8,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,11.2/rA:25NN2N1C3CCC3C3CCCC2HHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s1;s2s7;s5;s6;s8;s3s9;s5;s5;s6;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3095435 0.5357895 0.4055734 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= 4851 NPrTT= 24601 LenC2= 4557 LenP2D= 15717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.22D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -514.075190246516 -514.074449567287 0.000740679229 -514.205850610389 -0.131401043102 -513.881061075685 0.324789534704 -514.270556040929 -0.389494965244 -514.295708212657 -0.025152171728 -514.296339084531 -0.000630871875 -514.296396597815 -0.000057513283 -514.296403947651 -0.000007349837 -514.296514330426 -0.000110382775 -514.296514143028 0.000000187398 -514.296514584297 -0.000000441269 -514.296514632120 -0.000000047822 -514.296514689767 -0.000000057648 -514.296514692053 -0.000000002286 -514.296514692238 -0.000000000184 -514.296514692254 -0.000000000017 -514.296514692254 0.000000000000 -514.296514692 18 5.116991742570e+02 -2.505361919891e+03 8.240323290963e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.05D+02 5.82D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 1.49D+02 4.12D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 7.72D-01 1.21D-01. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 4.67D-04 3.37D-03. 39 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 4.57D-08 2.98D-05. 5 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 2.67D-12 1.71D-07. 1 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 4.70D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.790 6.784 112.281 8.671 -5.985 77.636 254.084 5.816 181.570 31.307 -21.069 131.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.900S 2017-06-16T21:42:27.000+02:00 -14.06264 -14.02946 -13.97864 -9.97779 -9.96698 -9.96456 -9.95846 -9.92793 -9.92407 -9.91667 -9.89687 -9.88852 -0.93861 -0.85230 -0.82213 -0.74185 -0.72811 -0.67864 -0.65116 -0.61841 -0.57586 -0.52944 -0.51181 -0.48761 -0.46422 -0.45229 -0.41883 -0.41491 -0.40567 -0.38675 -0.37888 -0.37141 -0.35797 -0.34885 -0.33641 -0.32981 -0.31899 -0.31478 -0.31142 -0.30635 -0.30347 -0.23676 -0.21110 -0.19613 -0.03676 -0.02496 -0.01564 0.02094 0.05001 0.05832 0.08519 0.09349 0.09736 0.09954 0.11416 0.12577 0.12753 0.13915 0.14133 0.15118 0.16174 0.16588 0.16809 0.17111 0.17929 0.18356 0.19209 0.19519 0.20971 0.23259 0.23914 0.24598 0.25856 0.26769 0.27363 0.28013 0.29188 0.29375 0.30141 0.31411 0.32044 0.34183 0.36075 0.37202 0.37920 0.38111 0.38663 0.40599 0.41924 0.42628 0.43700 0.44799 0.45900 0.47175 0.48599 0.49702 0.51658 0.52610 0.56400 0.59800 0.61098 0.62055 0.64276 0.66947 0.70622 0.72398 0.76496 0.79953 0.83158 0.86606 0.87330 0.88984 0.90315 0.93071 0.95397 0.97693 1.00987 1.03484 1.05967 1.07122 1.07846 1.08400 1.10257 1.12264 1.13628 1.19697 1.21212 1.24791 1.28460 1.29400 1.30741 1.38824 1.43852 1.49340 22.39647 22.41824 22.45154 22.53551 22.59710 22.61730 22.62327 22.64714 22.68229 31.45853 31.47494 31.56269 1-A. Mulliken charges: 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 N N N C C C C C C C C C H H H H H H H H H H H H H -0.154741 -0.116788 -0.006340 0.215248 -0.406009 -0.480516 -0.365366 0.202411 -0.417547 -0.665833 -0.785323 -0.142034 0.249373 0.251719 0.199998 0.252064 0.268455 0.264907 0.271987 0.242957 0.224562 0.204167 0.238245 0.237062 0.217342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.154741 -0.116788 -0.006340 0.215248 0.095083 -0.028454 -0.096911 0.202411 0.119347 0.005852 -0.092673 -0.142034 0.00000 -3.12502731e-01 -1.51262306e-01 1.86816265e-01 1.46789569e+02 6.78396333e+00 1.12281184e+02 8.67079400e+00 -5.98455240e+00 7.76357421e+01 -12.2212 0.0005 0.0006 0.0007 3.3236 10.0535 40.4201 62.4942 67.2275 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 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|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 40.3198 62.4504 67.2174 72.6376 101.2880 130.5880 163.8533 196.0016 237.2301 265.0822 276.7556 325.8170 374.2688 423.8479 457.1841 479.8733 592.3363 646.7020 664.2066 710.3345 741.6453 750.6268 776.9003 805.2061 943.9279 955.2438 970.3469 996.1342 1013.1532 1021.5378 1047.4568 1054.7580 1065.5483 1130.8643 1162.4128 1199.5414 1251.9471 1279.0172 1281.3108 1290.5241 1317.6253 1351.8069 1359.9016 1387.2720 1399.8145 1406.7900 1449.3109 1458.1426 1461.2020 1472.1198 1474.6514 1479.9734 1487.6305 1499.5888 1569.4778 2200.5389 2982.7227 2984.5825 2986.3793 3006.4109 3031.8802 3061.1827 3061.7157 3065.8779 3082.4889 3091.7915 3096.2358 3098.8587 3229.1263 4.9587 2.2451 4.0091 3.0652 1.0600 3.4218 5.6583 1.2005 3.1584 2.5941 2.0238 3.4621 3.5273 5.1891 2.4982 6.6704 3.8434 2.8661 4.2384 5.0561 1.5584 1.5717 1.2656 2.1181 4.5728 2.8007 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