Gaussian 09 GINC-KIMIK2120 CBGUSER 000115806 EM64L-G09RevD.01 29-Aug-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 134.1137 0 1 AuxInfo=1/0/N:11,5,9,10,7,6,2,8,3,4,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:26NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s8;s2;s2;s3;s5;s5;s5;s6;s7;s1;s1;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26450.inp" -scrdir="/scratch/" chk=000115806.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 000115806 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R26 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 3 20 21 3 4 12 13 5 14 6 7 15 16 17 8 18 9 19 10 11 10 22 23 24 25 26 1.4659 1.0192 1.0192 1.5405 1.503 1.099 1.0991 1.5288 1.097 1.3889 1.3891 1.0943 1.0957 1.0964 1.3948 1.0871 1.3949 1.0864 1.3949 1.4913 1.3947 1.0861 1.0868 1.0953 1.0954 1.0945 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 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 3 3 20 3 3 3 4 4 12 1 1 1 2 2 5 2 2 6 3 3 3 15 15 16 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 8 8 8 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 21 21 4 12 13 12 13 13 2 5 14 5 14 14 6 7 7 15 16 17 16 17 17 8 18 18 9 19 19 10 11 11 10 22 22 9 23 23 24 25 26 25 26 26 109.5923 109.7097 106.3136 113.7046 109.6723 110.115 108.8125 109.1279 105.0397 109.5353 108.2966 108.265 112.68 109.4592 108.5006 119.6041 119.559 120.8369 111.4867 111.6479 110.8874 108.4856 106.4077 107.7037 119.5785 120.4766 119.9447 119.5864 121.019 119.3945 120.002 120.0123 119.9857 119.9916 120.0005 120.0079 120.0046 120.7096 119.2856 111.0621 111.2548 110.0631 106.9806 108.75 108.6284 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 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 D53 D54 D55 D56 D57 D58 D59 D60 20 20 20 21 21 21 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 1 1 1 2 2 2 14 14 14 2 2 7 7 2 2 6 6 4 4 18 18 4 4 19 19 6 6 11 11 6 6 6 10 10 10 7 7 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 2 5 14 2 5 14 1 5 14 1 5 14 1 5 14 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 10 11 10 11 10 22 10 22 9 23 9 23 24 25 26 24 25 26 8 23 8 23 -59.8319 176.9217 59.4654 -176.2055 60.548 -56.9083 178.2991 -61.0834 59.74 56.227 176.8446 -62.332 -58.8862 61.7313 -177.4452 90.0053 -90.016 -147.448 32.5307 -33.3495 146.6292 -171.2207 67.2565 -52.8523 67.4545 -54.0684 -174.1771 -53.9155 -175.4384 64.4529 179.991 0.1671 0.0125 -179.8113 -179.9798 0.1626 -0.0013 -179.8589 -0.0112 179.9865 179.8136 -0.1887 -0.0112 -179.9289 179.8487 -0.069 -0.0013 179.8699 -179.9989 -0.1277 32.9947 152.0462 -87.493 -147.0076 -27.9561 92.5046 0.0125 -179.8605 179.9302 0.0572 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|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-06 141 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4446 LenP2D= 15539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.49D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00338 0.00405 0.00579 0.00878 0.01584 0.01651 0.02026 0.02158 0.02160 0.02165 0.02180 0.02190 0.02204 0.02250 0.04086 0.04594 0.05151 0.05414 0.05594 0.05666 0.05745 0.07134 0.07278 0.09461 0.13097 0.15447 0.15878 0.15984 0.15999 0.16000 0.16000 0.16000 0.16002 0.16015 0.16045 0.16156 0.16489 0.16760 0.18235 0.22003 0.22549 0.23311 0.23493 0.25005 0.25033 0.28228 0.29673 0.32377 0.33495 0.33815 0.33853 0.34086 0.34112 0.34199 0.34244 0.34283 0.34491 0.34697 0.35154 0.35213 0.35248 0.35468 0.36256 0.42390 0.42924 0.44099 0.44468 0.46403 0.46545 0.47186 0.49064 RFO step: Lambda=-4.63387711D-08. 1 2 3 0.00203879 0.00000204 0.00000000 0.00000174 0.00000039 0.00000039 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 R26 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 D53 D54 D55 D56 D57 D58 D59 D60 2.79651 1.93823 1.93740 2.94598 2.87303 2.09752 2.08966 2.91094 2.11466 2.67863 2.68313 2.08508 2.08878 2.09232 2.68106 2.07561 2.66757 2.07379 2.67969 2.87217 2.67142 2.07174 2.07315 2.08740 2.08684 2.09325 1.99459 1.99142 1.95601 1.98262 1.88019 1.87614 1.91246 1.94197 1.86576 1.88743 1.90070 1.96819 1.95700 1.86973 1.88191 2.11322 2.10389 2.06595 1.93533 1.91750 1.93555 1.90261 1.88421 1.88752 2.12956 2.07490 2.07872 2.10273 2.08696 2.09340 2.06611 2.10763 2.10934 2.09930 2.09336 2.09049 2.10271 2.08713 2.09334 1.94715 1.94617 1.93870 1.88546 1.87069 1.87209 -1.02280 3.12961 1.04140 2.97754 0.84676 -1.24145 3.03312 -1.15424 0.90709 0.91138 3.00721 -1.21464 -1.09369 1.00214 3.06347 1.80261 -1.32137 -2.37694 0.78227 -0.31742 2.84179 3.11817 1.01383 -1.07185 1.03009 -1.07425 3.12326 -1.02400 -3.12835 1.06916 -3.12007 0.02693 0.00428 -3.13191 3.12373 -0.03261 -0.00072 3.12612 -0.00633 3.11982 3.12984 -0.02719 -0.00062 3.13137 -3.12741 0.00458 0.00486 -3.13074 -3.12128 0.02631 0.57698 2.68695 -1.50907 -2.58043 -0.47047 1.61670 -0.00150 3.13408 -3.13351 0.00207 0.00003 0.00002 0.00002 0.00005 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00010 0.00011 0.00004 -0.00021 -0.00001 -0.00007 0.00002 -0.00002 -0.00003 0.00006 -0.00002 0.00001 -0.00003 -0.00008 0.00008 -0.00013 0.00003 0.00003 -0.00013 -0.00008 -0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00070 -0.00058 -0.00022 0.00001 -0.00003 -0.00024 -0.00001 -0.00006 0.00035 -0.00027 -0.00001 -0.00006 0.00002 0.00025 0.00007 0.00000 0.00011 -0.00011 -0.00006 -0.00018 0.00004 0.00005 0.00019 -0.00003 0.00010 -0.00011 0.00001 0.00005 -0.00011 0.00006 -0.00005 -0.00001 0.00006 0.00003 -0.00003 0.00001 -0.00001 -0.00009 0.00010 -0.00004 -0.00005 -0.00003 0.00025 -0.00007 -0.00005 0.00041 0.00056 0.00051 0.00200 0.00215 0.00210 0.00019 0.00002 0.00027 0.00021 0.00004 0.00029 -0.00005 -0.00023 0.00003 0.00212 0.00206 0.00209 0.00203 0.00247 0.00242 -0.00158 -0.00148 -0.00136 -0.00125 -0.00115 -0.00103 -0.00161 -0.00151 -0.00139 -0.00007 -0.00004 -0.00002 0.00002 0.00007 -0.00011 0.00001 -0.00016 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00017 0.00022 -0.00002 0.00003 -0.00002 0.00003 0.00032 0.00058 0.00046 0.00033 0.00058 0.00047 0.00001 -0.00004 -0.00004 -0.00009 -0.00001 0.00004 0.00004 0.00006 0.00003 0.00000 0.00004 -0.00004 -0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00002 0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00018 -0.00003 -0.00006 0.00003 0.00014 0.00007 -0.00016 -0.00005 -0.00008 -0.00005 -0.00005 0.00008 0.00015 0.00000 -0.00003 0.00003 0.00001 -0.00007 0.00006 0.00004 -0.00008 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00007 0.00002 -0.00013 -0.00001 0.00000 0.00062 0.00077 0.00066 0.00090 0.00104 0.00094 -0.00019 -0.00035 -0.00015 -0.00031 -0.00047 -0.00027 -0.00010 -0.00027 -0.00007 0.00053 0.00040 0.00053 0.00040 0.00047 0.00034 -0.00011 -0.00012 -0.00017 0.00003 0.00003 -0.00002 -0.00013 -0.00013 -0.00018 -0.00009 -0.00013 0.00004 0.00000 0.00008 0.00016 -0.00005 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00006 -0.00010 -0.00003 -0.00004 0.00000 -0.00002 0.00054 0.00045 0.00051 0.00051 0.00042 0.00048 0.00002 0.00003 0.00006 0.00008 0.00041 0.00014 0.00015 0.00010 -0.00018 -0.00001 -0.00003 -0.00002 -0.00007 -0.00002 0.00006 0.00000 0.00001 -0.00004 -0.00004 0.00003 -0.00008 0.00001 0.00001 -0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00075 -0.00055 -0.00040 -0.00002 -0.00009 -0.00022 0.00014 0.00001 0.00019 -0.00032 -0.00009 -0.00010 -0.00004 0.00033 0.00022 0.00000 0.00009 -0.00008 -0.00006 -0.00026 0.00010 0.00009 0.00011 0.00002 0.00008 -0.00010 0.00001 0.00002 -0.00005 0.00004 -0.00004 0.00000 0.00004 0.00004 -0.00003 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00002 -0.00001 0.00012 -0.00008 -0.00005 0.00103 0.00133 0.00117 0.00290 0.00319 0.00304 0.00000 -0.00034 0.00012 -0.00009 -0.00043 0.00002 -0.00016 -0.00049 -0.00004 0.00265 0.00246 0.00262 0.00243 0.00294 0.00275 -0.00169 -0.00160 -0.00153 -0.00122 -0.00112 -0.00105 -0.00174 -0.00164 -0.00157 -0.00016 -0.00017 0.00002 0.00002 0.00015 0.00005 -0.00004 -0.00013 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00011 0.00012 -0.00004 -0.00001 -0.00002 0.00001 0.00086 0.00103 0.00097 0.00084 0.00101 0.00095 0.00003 0.00000 0.00002 -0.00002 2.79691 1.93837 1.93755 2.94608 2.87285 2.09751 2.08963 2.91092 2.11459 2.67861 2.68319 2.08508 2.08879 2.09228 2.68103 2.07565 2.66749 2.07380 2.67970 2.87209 2.67139 2.07174 2.07315 2.08739 2.08682 2.09329 1.99384 1.99087 1.95561 1.98260 1.88010 1.87592 1.91260 1.94198 1.86595 1.88711 1.90062 1.96808 1.95697 1.87006 1.88213 2.11321 2.10398 2.06587 1.93527 1.91724 1.93565 1.90270 1.88432 1.88754 2.12964 2.07480 2.07873 2.10274 2.08691 2.09344 2.06607 2.10763 2.10938 2.09934 2.09332 2.09049 2.10270 2.08706 2.09341 1.94715 1.94619 1.93869 1.88558 1.87061 1.87204 -1.02176 3.13093 1.04258 2.98044 0.84995 -1.23841 3.03312 -1.15458 0.90721 0.91129 3.00678 -1.21462 -1.09385 1.00164 3.06343 1.80526 -1.31891 -2.37432 0.78470 -0.31448 2.84454 3.11648 1.01223 -1.07337 1.02888 -1.07537 3.12221 -1.02574 -3.12999 1.06759 -3.12023 0.02676 0.00430 -3.13189 3.12388 -0.03256 -0.00075 3.12599 -0.00632 3.11982 3.12986 -0.02719 -0.00061 3.13139 -3.12730 0.00470 0.00482 -3.13075 -3.12130 0.02632 0.57784 2.68797 -1.50810 -2.57959 -0.46946 1.61765 -0.00147 3.13408 -3.13349 0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.006664 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694881e-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 R26 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 3 20 21 3 4 12 13 5 14 6 7 15 16 17 8 18 9 19 10 11 10 22 23 24 25 26 1.4798 1.0257 1.0252 1.5589 1.5203 1.11 1.1058 1.5404 1.119 1.4175 1.4199 1.1034 1.1053 1.1072 1.4188 1.0984 1.4116 1.0974 1.418 1.5199 1.4137 1.0963 1.0971 1.1046 1.1043 1.1077 -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|-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 A44 A45 3 3 20 3 3 3 4 4 12 1 1 1 2 2 5 2 2 6 3 3 3 15 15 16 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 8 8 8 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 21 21 4 12 13 12 13 13 2 5 14 5 14 14 6 7 7 15 16 17 16 17 17 8 18 18 9 19 19 10 11 11 10 22 22 9 23 23 24 25 26 25 26 26 114.2817 114.1001 112.0711 113.596 107.7271 107.4949 109.5761 111.2668 106.9002 108.1416 108.9023 112.7689 112.128 107.1278 107.8253 121.0783 120.5439 118.3703 110.886 109.8647 110.8986 109.0113 107.9575 108.1467 122.0147 118.8829 119.1018 120.4774 119.5742 119.9431 118.3795 120.7581 120.8564 120.2811 119.9404 119.7762 120.4762 119.5836 119.9393 111.5633 111.5075 111.0795 108.0287 107.1826 107.2627 -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 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 D53 D54 D55 D56 D57 D58 D59 20 20 20 21 21 21 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 1 1 1 2 2 2 14 14 14 2 2 7 7 2 2 6 6 4 4 18 18 4 4 19 19 6 6 11 11 6 6 6 10 10 10 7 7 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 2 5 14 2 5 14 1 5 14 1 5 14 1 5 14 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 10 11 10 11 10 22 10 22 9 23 9 23 24 25 26 24 25 26 8 23 8 -58.602 179.3134 59.6679 170.6004 48.5158 -71.1297 173.7847 -66.1331 51.9727 52.2183 172.3005 -69.5937 -62.664 57.4181 175.524 103.2818 -75.7089 -136.1886 44.8207 -18.1869 162.8224 178.6582 58.0883 -61.4123 59.02 -61.5499 178.9495 -58.6711 -179.241 61.2584 -178.7671 1.5427 0.2451 -179.4451 178.9765 -1.8687 -0.0411 179.1137 -0.3629 178.7527 179.3267 -1.5578 -0.0357 179.4141 -179.1874 0.2624 0.2787 -179.3781 -178.836 1.5072 33.0588 153.9506 -86.4633 -147.8476 -26.9558 92.6303 -0.0861 179.5695 -179.5367 -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|-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 0 134.1137 AuxInfo=1/0/N:11,5,9,10,7,6,2,8,3,4,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:26NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s8;s2;s2;s3;s5;s5;s5;s6;s7;s1;s1;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456087 0.000000 1.465927 1.540503 0.000000 3.813969 1.503012 2.548307 0.000000 2.427591 2.554694 1.528774 3.079327 0.000000 4.636027 2.500136 3.366851 1.388921 3.287917 0.000000 4.614039 2.499696 3.366457 1.389077 4.095679 2.415897 0.000000 5.945479 3.781738 4.595078 2.405647 4.417040 1.394809 2.789531 0.000000 5.928499 3.781578 4.594976 2.405915 5.047435 2.789795 1.394853 2.415941 0.000000 6.494255 4.280895 5.099352 2.777883 5.181020 2.415964 2.415760 1.394878 1.394745 0.000000 7.017966 4.999266 5.721012 3.772835 5.230549 2.500045 4.280808 1.491278 3.781512 2.499769 0.000000 2.674561 1.099036 2.172772 2.128916 3.496506 3.335889 2.624474 4.490699 3.990835 4.750299 5.800956 0.000000 2.702211 1.099090 2.178467 2.132993 2.822363 2.634485 3.335918 3.999614 4.492836 4.755957 4.998642 1.744355 0.000000 2.088116 2.168494 1.096956 2.798238 2.145865 3.791632 3.171445 4.820079 4.349322 5.050032 6.054891 2.515255 3.079604 0.000000 3.389118 2.883697 2.181753 2.839858 1.094258 2.815541 3.727883 3.694774 4.429829 4.415782 4.461507 3.878805 3.286395 2.461496 0.000000 2.757850 2.782844 2.184870 3.377234 1.095721 3.288947 4.610789 4.491420 5.533270 5.483833 5.096927 3.782018 2.606807 3.071615 1.777169 0.000000 2.632196 3.505032 2.175897 4.105221 1.096424 4.343249 4.993382 5.390715 5.927270 6.098664 6.136084 4.325869 3.793665 2.520942 1.754237 1.770145 0.000000 4.517116 2.708177 3.428637 2.154677 3.054231 1.087141 3.401509 2.154341 3.876932 3.400797 2.706028 3.671077 2.448613 4.103804 2.757178 2.707530 4.094407 0.000000 4.485079 2.716577 3.434620 2.159876 4.470415 3.404388 1.086379 3.875865 2.147871 3.396160 5.367137 2.446206 3.676884 3.029998 4.271534 5.096625 5.254399 4.304423 0.000000 1.019248 2.650325 2.046914 4.048336 3.323506 5.075681 4.634610 6.356635 6.010440 6.751864 7.544024 2.430760 2.997965 2.370603 4.181583 3.695851 3.572580 5.094625 4.290555 0.000000 1.019228 3.348599 2.048308 4.578396 2.626820 5.350279 5.302317 6.605108 6.566490 7.132566 7.635942 3.601821 3.655112 2.356220 3.593849 3.087672 2.391273 5.216966 5.135953 1.631351 0.000000 6.683460 4.652232 5.396877 3.391204 5.948980 3.875892 2.154110 3.400222 1.086097 2.154092 4.652280 4.690967 5.436219 4.988846 5.327332 6.521558 6.757800 4.963029 2.471133 6.660820 7.277685 0.000000 7.561563 5.367650 6.150569 3.864646 6.152880 3.405591 3.395844 2.162235 2.146972 1.086824 2.718797 5.813695 5.823562 6.048470 5.309857 6.451785 7.026443 4.304805 4.285246 7.821968 8.170839 2.469569 0.000000 6.987307 5.031670 5.826600 4.024687 5.291948 2.665015 4.785048 2.144189 4.515817 3.353028 1.095280 5.858109 4.790381 6.342114 4.688743 4.934158 6.224385 2.475730 5.852823 7.544685 7.652703 5.456922 3.687048 0.000000 7.982057 5.842789 6.666271 4.520581 6.273243 3.371525 4.787921 2.146706 4.020679 2.647247 1.095449 6.539599 5.871739 6.932005 5.481234 6.174179 7.184494 3.701575 5.852278 8.442246 8.628493 4.716499 2.453791 1.760811 0.000000 7.172631 5.405310 5.851653 4.243892 5.121051 2.997205 4.768359 2.131114 4.277499 3.032927 1.094480 6.304001 5.467077 6.130072 4.236986 5.036920 5.890552 3.093320 5.833500 7.797250 7.665330 5.111819 3.165925 1.779939 1.778721 0.000000 2.1279991 0.6293842 0.5303311 -9.88884 -9.88843 -9.88623 -9.88412 -9.88103 -9.87062 -0.81328 -0.78332 -0.71330 -0.69010 -0.65624 -0.62140 -0.60866 -0.53766 -0.52841 -0.49621 -0.45134 -0.43148 -0.42522 -0.41321 -0.38729 -0.38610 -0.37406 -0.35940 -0.34643 -0.34314 -0.32676 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2.177934 3.443356 5.461767 2.612376 3.800997 2.691894 4.106425 5.067961 4.983996 4.339091 0.000000 1.025667 2.706201 2.119027 4.107904 3.389075 5.236097 4.653383 6.531038 6.055867 6.863872 7.772184 2.413599 3.044134 2.532838 4.263818 3.656121 3.689489 5.298929 4.235127 0.000000 1.025230 3.389557 2.116620 4.661831 2.634540 5.569608 5.326516 6.840550 6.630537 7.288752 7.942256 3.613609 3.601293 2.598475 3.680006 2.895469 2.481072 5.501809 5.068936 1.700982 0.000000 6.627999 4.729301 5.336383 3.449845 5.900118 3.905805 2.177008 3.448588 1.096316 2.177073 4.731239 4.849830 5.589341 4.757529 5.252464 6.640919 6.567457 5.004121 2.506548 6.678119 7.304605 0.000000 7.653601 5.461864 6.238985 3.941626 6.305584 3.433349 3.442714 2.179542 2.179448 1.097064 2.761691 5.932854 5.956413 6.000389 5.406339 6.782940 7.092721 4.340575 4.346793 7.943206 8.341669 2.505627 0.000000 7.286795 5.154183 6.120350 4.128789 5.750860 2.733578 4.882295 2.182722 4.602255 3.419636 1.104603 5.916096 4.902884 6.540584 5.022931 5.580893 6.716451 2.531207 5.959493 7.794085 7.993412 5.549123 3.739276 0.000000 8.221809 5.975900 6.898866 4.636161 6.631086 3.437581 4.886124 2.181801 4.105349 2.709456 1.104309 6.643660 6.020522 7.048164 5.741717 6.722884 7.525912 3.761248 5.962611 8.662797 8.925251 4.804291 2.495500 1.787373 0.000000 7.445495 5.516485 6.117435 4.348413 5.498198 3.064183 4.863299 2.179014 4.366596 3.108809 1.107701 6.406179 5.503117 6.338891 4.542661 5.544149 6.283026 3.151100 5.941156 8.063319 8.002602 5.209335 3.235936 1.780472 1.781153 0.000000 2.1310770 0.5888274 0.5112727 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4429 LenP2D= 15388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.916383578472 -444.007242187269 -0.090858608796 -444.184027899997 -0.176785712729 -444.185667565356 -0.001639665358 -444.188658955423 -0.002991390068 -444.188894414059 -0.000235458636 -444.188904829404 -0.000010415345 -444.188897794370 0.000007035033 -444.188897883638 -0.000000089267 -444.188897900606 -0.000000016969 -444.188897935714 -0.000000035107 -444.188897939570 -0.000000003857 -444.188897939700 -0.000000000130 -444.188897939698 0.000000000001 -444.188897939696 0.000000000003 -444.188897940 15 4.424945204525e+02 -2.220905545411e+03 7.395606116605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 2818572288 MDV= 2769779542 LenX= 2769779542 LenY= 2769759501 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26845146e-02 -2.90775631e-01 -4.65784432e-01 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009562028 -0.000826640 0.007997861 -0.001355942 -0.001098404 0.005078413 0.002572809 0.008567646 0.000618684 -0.026289411 -0.000004847 0.007657955 0.003208745 0.001067260 -0.004430553 0.004617242 0.004142896 0.000087423 0.004623776 -0.013022205 -0.005854769 0.008560674 0.010695254 0.002395368 0.004001950 -0.010140283 -0.005163850 0.007204265 -0.007435006 -0.004359723 0.006164942 0.005525884 0.003644730 -0.004382351 -0.006666890 0.000194274 -0.005404856 0.006290467 0.000501305 0.010962794 -0.008300680 -0.009475939 0.006356579 -0.000346761 -0.001518929 -0.001189560 0.002698150 0.005307920 -0.006201341 0.001165167 -0.003943076 -0.002608323 0.004726914 0.002899399 -0.005369537 -0.004684926 0.001147936 -0.003254640 -0.008561030 0.010189162 -0.008253216 0.007898099 -0.006034439 0.003072135 -0.006059522 -0.002075250 0.006722796 0.001568672 -0.000814808 -0.001967616 0.005816263 0.002739086 0.006162367 0.000044323 -0.001527559 0.001607746 0.006940200 -0.005260622 0.026289411 0.006314894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.199172403286 -444.199216640984 -0.000044237698 -444.199216439695 0.000000201289 -444.199216859200 -0.000000419505 -444.199216876477 -0.000000017277 -444.199216884462 -0.000000007985 -444.199216884575 -0.000000000113 -444.199216884590 -0.000000000015 -444.199216884591 -0.000000000001 -444.199216885 9 4.417614944287e+02 -2.200621279341e+03 7.299033688597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 2818572288 MDV= 2769779542 LenX= 2769779542 LenY= 2769759501 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= 9870 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 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 -13.966190 -9.925246 -9.908972 -9.905585 -9.898699 -9.894793 -9.894350 -9.892630 -9.888703 -9.887888 -9.874503 -0.798442 -0.770872 -0.704917 -0.682470 -0.652529 -0.615925 -0.605236 -0.532773 -0.525859 -0.492299 -0.446404 -0.433190 -0.420092 -0.407659 -0.385890 -0.383629 -0.366969 -0.356054 -0.345321 -0.341241 -0.325636 -0.317537 -0.311881 -0.297126 -0.287848 -0.284702 -0.283079 -0.213422 -0.205729 -0.170681 -0.029235 -0.028050 0.071551 0.089535 0.099258 0.103215 0.114432 0.123954 0.125620 0.134261 0.140891 0.147919 0.156514 0.162930 0.165355 0.171511 0.179188 0.184699 0.193305 0.202523 0.215568 0.220724 0.225140 0.231598 0.250164 0.258067 0.267192 0.285455 0.292336 0.297303 0.307769 0.317575 0.331071 0.346324 0.351139 0.367473 0.368815 0.378202 0.387621 0.402282 0.414509 0.422161 0.425304 0.436680 0.443952 0.450782 0.456543 0.488597 0.500445 0.503643 0.532448 0.542782 0.558162 0.592546 0.618959 0.630205 0.646621 0.669969 0.688673 0.736196 0.739050 0.791632 0.806341 0.884228 0.894510 0.931437 0.935707 0.954915 0.962133 0.990211 0.997024 1.042872 1.055596 1.062468 1.083987 1.089215 1.100306 1.117254 1.136116 1.158425 1.201988 1.238584 1.262185 1.291426 1.334134 1.368231 1.446460 1.485445 22.330711 22.523184 22.558809 22.580172 22.633022 22.650181 22.670211 22.688371 22.711093 22.797537 31.484610 22.049614 15.961620 15.956453 15.955723 15.955801 15.955213 15.954855 15.954049 15.956210 15.956137 15.956496 1.708563 1.496222 1.517983 1.530670 1.560763 1.423874 1.483857 1.451315 1.421480 1.422384 1.016777 1.198515 1.207840 1.219052 1.154921 1.192511 0.932331 1.264537 1.298273 1.104383 1.215340 1.193387 1.061481 1.264556 1.188088 1.448867 1.314677 1.161202 1.206225 1.608501 1.377967 1.418273 1.188675 1.294954 1.305211 1.038379 1.020918 1.251884 1.095271 1.199164 1.116672 1.191144 1.139349 1.236243 1.058945 1.123371 1.103745 1.055900 1.043910 1.521889 1.420483 1.184242 1.208634 1.277267 1.117507 1.392992 1.216989 1.130331 1.464508 1.174772 1.400318 1.475115 1.598984 1.580217 1.683383 1.907774 1.447420 1.905817 2.034172 1.822345 1.843232 1.776713 2.072630 2.076131 2.673702 1.671965 2.128389 2.013198 1.858177 2.067019 2.028939 1.974460 2.158197 1.978768 1.998192 2.817996 2.519870 2.008041 2.401989 2.150535 2.401448 2.317924 2.229906 3.077538 3.110980 2.856488 2.998242 3.008213 3.199034 2.913392 2.876684 2.997018 2.665002 2.918215 2.632235 2.792172 2.727798 2.631970 2.653151 2.651117 2.714772 2.636374 2.580286 2.856221 2.864998 2.769895 3.121405 2.942807 57.410051 57.417968 57.410533 57.409062 57.395686 57.380727 57.392210 57.387936 57.396503 57.383074 80.072883 4.417614944287D+02 PT802.900S 2017-08-29T02:06:49.000+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 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.535364 -0.589601 -0.107867 0.524146 -0.708331 -0.570518 -0.450049 0.451457 -0.221210 -0.429301 -0.821423 0.196961 0.232324 0.216990 0.233109 0.224806 0.204775 0.254632 0.240420 0.251092 0.253604 0.226343 0.238373 0.225886 0.223341 0.235409 0.00000 -9.89479 -9.89435 -9.89263 -9.88870 -9.88789 -9.87450 -0.79844 -0.77087 -0.70492 -0.68247 -0.65253 -0.61592 -0.60524 -0.53277 -0.52586 -0.49230 -0.44640 -0.43319 -0.42009 -0.40766 -0.38589 -0.38363 -0.36697 -0.35605 -0.34532 -0.34124 -0.32564 -0.31754 -0.31188 -0.29713 -0.28785 -0.28470 -0.28308 -0.21342 -0.20573 -0.17068 -0.02924 -0.02805 0.07155 0.08954 0.09926 0.10321 0.11443 0.12395 0.12562 0.13426 0.14089 0.14792 0.15651 0.16293 0.16536 0.17151 0.17919 0.18470 0.19331 0.20252 0.21557 0.22072 0.22514 0.23160 0.25016 0.25807 0.26719 0.28545 0.29234 0.29730 0.30777 0.31758 0.33107 0.34632 0.35114 0.36747 0.36881 0.37820 0.38762 0.40228 0.41451 0.42216 0.42530 0.43668 0.44395 0.45078 0.45654 0.48860 0.50045 0.50364 0.53245 0.54278 0.55816 0.59255 0.61896 0.63020 0.64662 0.66997 0.68867 0.73620 0.73905 0.79163 0.80634 0.88423 0.89451 0.93144 0.93571 0.95492 0.96213 0.99021 0.99702 1.04287 1.05560 1.06247 1.08399 1.08921 1.10031 1.11725 1.13612 1.15843 1.20199 1.23858 1.26219 1.29143 1.33413 1.36823 1.44646 1.48544 22.33071 22.52318 22.55881 22.58017 22.63302 22.65018 22.67021 22.68837 22.71109 22.79754 31.48461 1 2 3 4 5 6 7 8 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|26 H 1S|2S 1.15932 0.83117 0.83032 0.79233 0.90797 1.08819 1.07739 0.17664 0.37281 0.35819 1.17428 0.81411 0.72352 0.68778 0.86118 0.93160 0.87991 0.09311 0.26074 0.14898 1.17444 0.81420 0.73516 0.54009 0.78325 0.90069 0.87369 0.00719 0.14548 0.09042 1.17442 0.81398 0.75715 0.39043 0.89639 0.89894 0.77830 -0.12495 -0.21440 0.12121 1.17425 0.81431 0.72644 0.68408 0.92476 0.87383 0.91006 0.23926 0.14848 0.20332 1.17438 0.81395 0.74888 0.57441 0.90504 0.90771 0.80326 0.13678 0.24600 0.26465 1.17438 0.81405 0.74975 0.55814 0.91074 0.90861 0.79589 0.12158 0.15854 0.22235 1.17443 0.81404 0.75828 0.38352 0.90026 0.88843 0.77953 -0.15383 -0.11878 0.13203 1.17442 0.81413 0.75544 0.51501 0.90688 0.91352 0.78349 0.00100 0.12663 0.23074 1.17439 0.81408 0.75064 0.55811 0.92069 0.89547 0.79515 0.20290 0.06695 0.23043 1.17420 0.81432 0.72355 0.73160 0.90915 0.89621 0.92433 0.21272 0.19245 0.23605 0.51279 0.29142 0.51149 0.26073 0.51747 0.27670 0.50985 0.25641 0.50808 0.27096 0.51138 0.28632 0.51640 0.24518 0.51648 0.25289 0.50386 0.23529 0.50264 0.22950 0.51673 0.26303 0.51643 0.25371 0.51014 0.26411 0.51038 0.26703 0.50721 0.25930 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 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.594324 -0.575206 -0.064616 0.508498 -0.698798 -0.575069 -0.414038 0.442097 -0.221271 -0.408825 -0.814576 0.195792 0.227775 0.205836 0.233747 0.220966 0.202300 0.238411 0.230634 0.260856 0.267861 0.220243 0.229867 0.225754 0.222592 0.233494 0.00000 -1.16627382e-01 -1.97664979e-01 -3.36570176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2964 -0.5024 -0.8555 1.0354 -60.3417 -63.2435 -70.2184 5.7688 1.9262 0.8339 4.2595 1.3577 -5.6172 5.7688 1.9262 0.8339 5.0502 -17.0108 5.0376 5.2585 -19.9350 -21.0299 0.7931 -1.9987 1.2147 10.1551 -2033.3562 -592.8197 -251.2761 38.6519 44.9472 -33.7710 1.4801 -11.1903 -15.5553 -461.1525 -424.7670 -138.6474 -22.7571 -20.2917 -8.1893 0 -444.1992169 5.487E-9 2.437E-5 3.166814,1.0094201,-4.1762341,4.2889799,1.4320634,0.62001 C01 [X(C10H15N1)] -0.1166274 -0.197665 -0.3365702 @ -0.000028135 0.000054341 0.000040031 0.000090734 -0.000024922 0.000074267 0.000032634 -0.000020637 -0.000093291 -0.000072590 0.000014294 0.000008745 -0.000004658 0.000024327 -0.000008822 0.000028037 -0.000016393 -0.000011480 0.000034755 -0.000009100 -0.000027016 0.000000002 0.000020859 0.000010086 -0.000016952 0.000015563 0.000004177 -0.000003974 -0.000023299 -0.000003653 -0.000002085 -0.000026236 0.000019844 -0.000013172 0.000003509 -0.000014713 -0.000008236 0.000006007 -0.000016884 -0.000023410 0.000013292 -0.000000196 0.000001136 -0.000001718 0.000010864 -0.000012288 -0.000008305 0.000016127 0.000011581 0.000003954 0.000007657 -0.000004648 -0.000002275 0.000009945 -0.000006848 0.000001211 -0.000002748 0.000015182 -0.000016160 0.000008906 -0.000009847 -0.000013928 -0.000025088 -0.000003157 0.000000950 -0.000006192 -0.000000692 0.000004852 -0.000000281 0.000000538 -0.000004987 0.000002185 -0.000002330 -0.000001828 -0.000006747 -0.000001577 0.000006627 0.000004277 134.1137 AuxInfo=1/0/N:11,5,9,10,7,6,2,8,3,4,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:26NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s8;s2;s2;s3;s5;s5;s5;s6;s7;s1;s1;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000115806 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,5,9,10,7,6,2,8,3,4,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:26NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s8;s2;s2;s3;s5;s5;s5;s6;s7;s1;s1;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32721.inp" -scrdir="/scratch/" chk=000115806-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 000115806 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000139 0.000043 0.098013 0.033988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.538095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.7571959413 140 324 140 41 41 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 26 26 26 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 0 134.1137 AuxInfo=1/0/N:11,5,9,10,7,6,2,8,3,4,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:26NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s8;s2;s2;s3;s5;s5;s5;s6;s7;s1;s1;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461080 0.000000 1.479848 1.558947 0.000000 3.836946 1.520342 2.576667 0.000000 2.457589 2.571431 1.540401 3.149380 0.000000 4.805651 2.558428 3.547313 1.417468 3.573559 0.000000 4.561511 2.553717 3.299596 1.419851 4.046043 2.436766 0.000000 6.118585 3.873419 4.770191 2.480795 4.689839 1.418758 2.844653 0.000000 5.913744 3.852148 4.572459 2.458003 5.050065 2.809523 1.411618 2.458174 0.000000 6.575792 4.364811 5.177448 2.844590 5.319952 2.436427 2.450217 1.418030 1.413655 0.000000 7.267637 5.111042 5.967017 3.870011 5.608193 2.555096 4.364385 1.519888 3.854857 2.555712 0.000000 2.613871 1.109963 2.171652 2.162012 3.504326 3.359319 2.758048 4.568424 4.124145 4.857567 5.880653 0.000000 2.694510 1.105800 2.165543 2.180324 2.763417 2.682875 3.456949 4.094431 4.627147 4.878752 5.091716 1.780008 0.000000 2.173470 2.170271 1.119031 2.735763 2.163423 3.878707 2.951898 4.889088 4.170143 4.993743 6.206944 2.535773 3.072012 0.000000 3.425195 2.823289 2.191380 2.823307 1.103374 2.985490 3.628868 3.878140 4.384704 4.489644 4.743557 3.852232 3.113968 2.497436 0.000000 2.690732 2.828760 2.179845 3.556478 1.105334 3.716971 4.700707 4.925717 5.699487 5.793660 5.645686 3.783714 2.565840 3.087286 1.798270 0.000000 2.734085 3.536355 2.194431 4.139765 1.107208 4.611307 4.851278 5.629059 5.818633 6.157407 6.514544 4.344847 3.785035 2.516731 1.787918 1.791648 0.000000 4.769300 2.754096 3.692305 2.172476 3.481194 1.098367 3.430315 2.176028 3.907861 3.431184 2.752309 3.648720 2.432779 4.293831 3.035485 3.292221 4.547861 0.000000 4.335195 2.757294 3.271387 2.181355 4.315440 3.433693 1.097401 3.941991 2.177934 3.443356 5.461767 2.612377 3.800997 2.691894 4.106425 5.067961 4.983995 4.339091 0.000000 1.025667 2.706202 2.119027 4.107904 3.389075 5.236096 4.653383 6.531037 6.055867 6.863872 7.772185 2.413598 3.044134 2.532838 4.263818 3.656121 3.689489 5.298929 4.235126 0.000000 1.025230 3.389557 2.116619 4.661831 2.634540 5.569608 5.326515 6.840549 6.630536 7.288752 7.942256 3.613609 3.601292 2.598474 3.680005 2.895469 2.481071 5.501809 5.068936 1.700982 0.000000 6.627999 4.729301 5.336384 3.449845 5.900118 3.905805 2.177008 3.448588 1.096316 2.177073 4.731239 4.849830 5.589341 4.757529 5.252464 6.640918 6.567457 5.004121 2.506548 6.678119 7.304605 0.000000 7.653601 5.461864 6.238985 3.941626 6.305584 3.433349 3.442714 2.179542 2.179448 1.097064 2.761691 5.932854 5.956413 6.000389 5.406339 6.782940 7.092722 4.340575 4.346793 7.943205 8.341669 2.505627 0.000000 7.286795 5.154183 6.120350 4.128789 5.750859 2.733578 4.882295 2.182722 4.602254 3.419636 1.104604 5.916095 4.902884 6.540584 5.022931 5.580893 6.716451 2.531208 5.959492 7.794085 7.993412 5.549122 3.739275 0.000000 8.221809 5.975899 6.898866 4.636161 6.631086 3.437581 4.886125 2.181801 4.105349 2.709457 1.104309 6.643660 6.020522 7.048164 5.741717 6.722884 7.525913 3.761249 5.962611 8.662796 8.925251 4.804291 2.495500 1.787373 0.000000 7.445496 5.516485 6.117436 4.348414 5.498198 3.064184 4.863300 2.179014 4.366596 3.108809 1.107701 6.406179 5.503118 6.338892 4.542662 5.544149 6.283027 3.151101 5.941156 8.063319 8.002602 5.209335 3.235935 1.780472 1.781152 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:11,5,9,10,7,6,2,8,3,4,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:26NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s8;s2;s2;s3;s5;s5;s5;s6;s7;s1;s1;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1310770 0.5888273 0.5112727 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= 4656 NPrTT= 23281 LenC2= 4429 LenP2D= 15388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.947264605800 -444.030959955590 -0.083695349790 -444.195205846128 -0.164245890538 -444.196753120401 -0.001547274273 -444.199179927539 -0.002426807138 -444.199246470722 -0.000066543183 -444.199259001478 -0.000012530755 -444.199201971303 0.000057030175 -444.199202108100 -0.000000136798 -444.199202095252 0.000000012849 -444.199202149786 -0.000000054535 -444.199202153116 -0.000000003330 -444.199202153351 -0.000000000234 -444.199202153371 -0.000000000021 -444.199202153376 -0.000000000005 -444.199202153 15 4.417615772679e+02 -2.200621388274e+03 7.299034129113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194523. IVT= 79598 IEndB= 79598 NGot= 2818572288 MDV= 2769779306 LenX= 2769779306 LenY= 2769759265 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.15D+02 8.35D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 4.91D+01 1.49D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.01D-01 3.42D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 1.20D-05 3.68D-04. 37 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 1.23D-09 4.20D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 8.75D-14 3.18D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 1.26D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.058 -3.950 114.259 10.490 6.274 77.765 237.376 -8.767 216.064 29.285 23.666 128.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.100S 2017-08-29T02:08:23.000+02:00 -13.96619 -9.92525 -9.90897 -9.90558 -9.89870 -9.89479 -9.89435 -9.89262 -9.88870 -9.88789 -9.87451 -0.79844 -0.77087 -0.70491 -0.68247 -0.65253 -0.61592 -0.60524 -0.53277 -0.52586 -0.49230 -0.44640 -0.43319 -0.42009 -0.40766 -0.38589 -0.38363 -0.36697 -0.35605 -0.34532 -0.34124 -0.32564 -0.31754 -0.31188 -0.29713 -0.28785 -0.28470 -0.28308 -0.21342 -0.20573 -0.17068 -0.02923 -0.02805 0.07155 0.08953 0.09926 0.10322 0.11443 0.12395 0.12561 0.13426 0.14089 0.14792 0.15651 0.16293 0.16536 0.17151 0.17919 0.18470 0.19331 0.20252 0.21557 0.22072 0.22514 0.23160 0.25016 0.25807 0.26719 0.28545 0.29234 0.29730 0.30776 0.31756 0.33107 0.34633 0.35114 0.36748 0.36882 0.37821 0.38762 0.40229 0.41453 0.42215 0.42533 0.43669 0.44395 0.45080 0.45654 0.48860 0.50045 0.50365 0.53245 0.54279 0.55818 0.59257 0.61896 0.63021 0.64662 0.66998 0.68867 0.73620 0.73905 0.79163 0.80634 0.88423 0.89451 0.93143 0.93571 0.95492 0.96213 0.99021 0.99702 1.04288 1.05560 1.06247 1.08399 1.08921 1.10031 1.11726 1.13611 1.15841 1.20198 1.23857 1.26218 1.29143 1.33413 1.36824 1.44645 1.48546 22.33071 22.52319 22.55881 22.58017 22.63302 22.65018 22.67021 22.68838 22.71110 22.79754 31.48461 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 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.594327 -0.575091 -0.064658 0.508529 -0.698864 -0.575077 -0.414076 0.442153 -0.221269 -0.408799 -0.814611 0.195756 0.227739 0.205842 0.233757 0.220988 0.202315 0.238404 0.230626 0.260859 0.267863 0.220229 0.229849 0.225754 0.222607 0.233503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.065606 -0.151596 0.141184 0.508529 -0.041804 -0.336673 -0.183450 0.442153 -0.001040 -0.178950 -0.132747 0.00000 -1.32138042e-01 2.14820643e-01 3.19955002e-01 1.46058321e+02 -3.94967573e+00 1.14258762e+02 1.04896673e+01 6.27412210e+00 7.77651362e+01 -22.5753 -12.0229 -6.5453 -0.0006 0.0005 0.0007 31.9460 36.2104 60.2538 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 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|A|A|A 29.7615 35.7467 60.2122 93.1044 204.9681 229.4247 232.6167 251.6198 282.1280 328.5086 379.6687 398.0971 440.8872 443.2430 515.8604 534.2821 591.0891 621.1827 706.3315 742.4693 786.8225 836.9759 879.3605 898.5087 910.5283 924.9814 960.4619 978.3009 989.1934 995.8357 999.1031 1047.1150 1063.8910 1099.7354 1129.1960 1169.4681 1182.1943 1211.1837 1221.6314 1257.9343 1282.2198 1310.2541 1336.7986 1366.7239 1378.6040 1385.2377 1395.2209 1430.0169 1463.9905 1471.4874 1472.4226 1474.0157 1478.6072 1484.5386 1597.2819 1617.3546 1633.8005 2858.1233 2968.6432 2973.1738 2976.8313 3045.2045 3054.1582 3067.3445 3082.8731 3094.3764 3108.2386 3111.9544 3121.8484 3148.1647 3444.9178 3574.3735 2.9903 1.0161 3.1620 3.7385 3.0352 1.3010 2.0598 1.5883 1.5963 2.9166 2.5368 2.2048 2.7345 2.2125 4.9894 3.1145 1.5089 3.6476 2.3161 3.4509 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