Gaussian 09 GINC-KIMIK2026 CBGUSER 000078624 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30178.inp" -scrdir="/scratch/" chk=000078624.chk nprocshared=4 mem=7GB #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 000078624 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 2 3 6 7 4 12 13 5 8 5 14 15 9 16 17 18 19 20 21 10 22 11 23 11 24 25 1.5525 1.5113 1.5344 1.5308 1.536 1.0997 1.0956 1.4025 1.3875 1.4959 1.0936 1.0947 1.3855 1.0962 1.0963 1.0958 1.0963 1.0957 1.0958 1.3968 1.0847 1.3957 1.0848 1.4029 1.0868 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 2 2 2 3 3 6 1 1 1 4 4 12 1 1 5 2 2 2 5 5 14 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 3 3 10 5 5 11 8 8 11 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 7 6 7 7 4 12 13 12 13 13 5 8 8 5 14 15 14 15 15 4 9 9 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 24 24 10 25 25 100.3539 111.2389 110.8317 110.4295 113.4432 110.2202 106.8917 110.0097 113.0107 108.2955 111.8392 106.7256 110.8112 128.6701 120.5052 101.0715 111.3114 111.4024 112.5057 110.2755 110.0214 111.2225 121.263 127.4755 112.0052 111.1535 110.92 107.1693 107.613 107.7746 111.5422 110.894 111.4747 107.8072 107.2448 107.684 118.5897 121.2973 120.1119 118.3658 121.1383 120.4959 120.6777 119.7311 119.5903 120.5942 119.7844 119.6206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 6 6 6 7 7 7 2 2 6 6 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 12 12 12 13 13 13 1 1 8 8 1 1 5 5 2 2 14 14 15 15 3 3 4 4 3 3 22 22 5 5 23 23 8 8 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 5 8 5 8 5 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 14 15 5 14 15 5 14 15 4 9 4 9 10 22 10 22 3 9 3 9 3 9 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 29.5482 -87.8216 153.0078 -87.3044 155.3257 36.1552 149.6959 32.326 -86.8445 -17.9616 163.3869 99.4916 -79.1599 -136.2079 45.1405 55.6347 175.4873 -64.6222 -54.8853 64.9673 -175.1422 178.9846 -61.1628 58.7277 -59.2932 60.8803 -179.1473 52.7063 172.8797 -67.1479 177.1201 -62.7064 57.266 -29.9867 -149.6563 87.1396 88.5061 -31.1635 -154.3676 -154.168 86.1624 -37.0417 -0.5045 -178.3971 178.2736 0.381 178.7448 -0.8863 0.2078 -179.4233 18.9777 -163.2923 137.7894 -44.4806 -98.9713 78.7587 -0.7457 179.193 -178.2701 1.6686 -0.4141 179.9494 179.2214 -0.415 0.5342 -179.7851 -179.4049 0.2758 0.0421 -179.6391 179.6791 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 4465 NPrTT= 22428 LenC2= 4351 LenP2D= 15651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.41D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00359 0.00425 0.01073 0.01381 0.01644 0.02083 0.02110 0.02112 0.02188 0.02206 0.02218 0.03252 0.03480 0.04403 0.04945 0.05367 0.05477 0.05485 0.05537 0.05565 0.05925 0.07120 0.07619 0.07777 0.08003 0.10104 0.12212 0.15297 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16095 0.16110 0.17935 0.21984 0.22576 0.23679 0.24369 0.26475 0.27097 0.28355 0.29385 0.30469 0.32152 0.33750 0.34013 0.34095 0.34101 0.34143 0.34156 0.34193 0.34223 0.34338 0.34495 0.35192 0.35232 0.35424 0.35548 0.39942 0.42723 0.45060 0.46300 0.47300 0.49873 RFO step: Lambda=-3.66067815D-07. 1 2 0.00084527 0.00000047 0.00000041 0.00000013 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 A46 A47 A48 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.96770 2.90485 2.94303 2.92193 2.94597 2.09231 2.08836 2.68236 2.66360 2.88012 2.08815 2.09586 2.66342 2.08920 2.08982 2.09133 2.08885 2.09109 2.09086 2.67769 2.07271 2.67810 2.07257 2.67542 2.07154 2.07149 1.77058 1.93157 1.95435 1.91016 1.97843 1.91473 1.85057 1.89889 1.95607 1.90369 1.97107 1.88223 1.93823 2.24424 2.10010 1.79450 1.96652 1.93821 1.97480 1.92603 1.86507 1.92458 2.10443 2.25408 1.94155 1.93460 1.92968 1.87932 1.88995 1.88680 1.93826 1.92953 1.94417 1.88829 1.88491 1.87639 2.08114 2.10802 2.09396 2.07943 2.10593 2.09781 2.10112 2.09289 2.08918 2.10011 2.09343 2.08963 0.48421 -1.56115 2.64220 -1.54152 2.69630 0.61647 2.59938 0.55402 -1.52581 -0.31266 2.86716 1.72875 -1.37461 -2.41090 0.76893 0.93052 3.02102 -1.17008 -1.00655 1.08395 -3.10715 3.09568 -1.09701 0.99507 -1.03937 1.05687 -3.14115 0.95099 3.04723 -1.15079 3.09200 -1.09494 0.99022 -0.48269 -2.61440 1.57715 1.55945 -0.57226 -2.66390 -2.63124 1.52023 -0.57141 0.01434 -3.11332 3.12131 -0.00635 3.11041 -0.04242 0.01015 3.14051 0.29442 -2.86264 2.42052 -0.73654 -1.77398 1.35215 -0.00106 -3.13699 -3.12580 0.02146 -0.00669 3.13104 -3.13714 0.00058 0.00453 -3.13284 3.14048 0.00311 -0.00066 3.13672 -3.13839 -0.00101 0.00014 -0.00008 0.00020 -0.00001 -0.00004 -0.00005 -0.00002 0.00011 0.00009 -0.00012 0.00006 -0.00002 0.00007 -0.00003 -0.00003 -0.00006 -0.00002 -0.00006 0.00001 0.00008 -0.00002 0.00011 -0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00015 -0.00003 -0.00011 -0.00005 -0.00002 -0.00004 -0.00003 -0.00010 0.00002 0.00006 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00001 0.00010 -0.00013 0.00006 -0.00009 0.00009 -0.00003 -0.00007 -0.00002 -0.00011 0.00011 -0.00003 0.00013 0.00001 -0.00001 0.00000 0.00021 0.00007 0.00005 -0.00006 0.00007 -0.00031 -0.00007 -0.00003 0.00010 -0.00014 -0.00008 -0.00003 0.00009 0.00009 0.00008 -0.00002 0.00002 -0.00011 0.00003 0.00008 0.00000 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00005 -0.00030 -0.00039 -0.00047 -0.00020 -0.00028 -0.00036 -0.00011 -0.00019 -0.00028 0.00015 0.00017 0.00002 0.00003 -0.00003 -0.00001 -0.00033 -0.00036 -0.00033 -0.00033 -0.00036 -0.00034 -0.00036 -0.00039 -0.00036 -0.00013 -0.00009 -0.00015 0.00009 0.00013 0.00008 0.00001 0.00005 0.00000 0.00029 0.00019 0.00051 0.00029 0.00019 0.00050 0.00051 0.00041 0.00073 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00014 -0.00002 -0.00013 -0.00018 -0.00018 0.00001 0.00001 -0.00038 -0.00038 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00006 0.00012 0.00016 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 0.00005 -0.00003 0.00000 0.00055 -0.00031 0.00073 -0.00003 -0.00018 -0.00013 -0.00008 0.00030 0.00020 -0.00035 0.00019 -0.00003 0.00012 -0.00007 -0.00007 -0.00018 -0.00005 -0.00016 0.00003 0.00015 -0.00002 0.00023 -0.00004 0.00014 -0.00001 0.00000 -0.00004 -0.00010 0.00022 -0.00025 0.00016 -0.00001 0.00008 0.00047 -0.00008 0.00023 0.00001 -0.00067 -0.00007 -0.00005 0.00011 0.00008 -0.00007 0.00043 -0.00022 0.00023 -0.00039 0.00021 -0.00021 0.00000 -0.00022 0.00015 -0.00017 0.00010 0.00004 0.00010 0.00017 -0.00006 0.00033 -0.00020 -0.00023 -0.00003 0.00004 -0.00002 -0.00002 0.00010 0.00004 -0.00015 -0.00011 0.00009 0.00003 0.00007 -0.00007 0.00000 -0.00028 -0.00082 -0.00025 0.00007 -0.00048 0.00009 0.00000 -0.00055 0.00002 -0.00012 0.00046 -0.00035 0.00022 -0.00043 0.00014 0.00127 0.00136 0.00148 0.00150 0.00159 0.00171 0.00147 0.00156 0.00168 -0.00063 -0.00081 -0.00067 -0.00043 -0.00061 -0.00047 -0.00064 -0.00082 -0.00068 0.00060 0.00086 0.00111 0.00130 0.00157 0.00182 0.00063 0.00089 0.00114 0.00056 0.00093 0.00003 0.00040 -0.00093 -0.00035 -0.00030 0.00028 -0.00066 -0.00107 -0.00082 -0.00123 -0.00131 -0.00172 -0.00027 -0.00010 0.00018 0.00034 0.00009 0.00028 -0.00049 -0.00030 0.00005 0.00004 -0.00011 -0.00013 0.00004 0.00006 -0.00015 -0.00014 0.00053 -0.00032 0.00089 -0.00006 -0.00029 -0.00019 -0.00010 0.00026 0.00017 -0.00045 0.00022 0.00003 0.00010 -0.00010 -0.00011 -0.00019 -0.00008 -0.00017 0.00000 0.00013 -0.00004 0.00019 -0.00005 0.00009 -0.00002 -0.00001 0.00007 -0.00023 0.00028 -0.00034 0.00025 -0.00004 0.00001 0.00045 -0.00019 0.00034 -0.00002 -0.00053 -0.00006 -0.00007 0.00011 0.00029 0.00000 0.00048 -0.00028 0.00030 -0.00071 0.00014 -0.00024 0.00009 -0.00036 0.00008 -0.00020 0.00019 0.00013 0.00018 0.00015 -0.00004 0.00022 -0.00017 -0.00015 -0.00002 0.00006 -0.00007 0.00001 0.00013 0.00005 -0.00018 -0.00013 0.00009 0.00004 0.00007 -0.00011 0.00005 -0.00058 -0.00121 -0.00072 -0.00013 -0.00076 -0.00027 -0.00011 -0.00074 -0.00025 0.00004 0.00062 -0.00033 0.00025 -0.00046 0.00013 0.00095 0.00100 0.00115 0.00117 0.00123 0.00137 0.00111 0.00117 0.00132 -0.00076 -0.00090 -0.00082 -0.00033 -0.00048 -0.00039 -0.00063 -0.00077 -0.00068 0.00089 0.00105 0.00162 0.00159 0.00175 0.00232 0.00114 0.00130 0.00187 0.00058 0.00095 0.00005 0.00041 -0.00097 -0.00049 -0.00033 0.00015 -0.00084 -0.00125 -0.00081 -0.00122 -0.00169 -0.00210 -0.00026 -0.00011 0.00019 0.00034 0.00010 0.00033 -0.00037 -0.00014 0.00003 -0.00002 -0.00012 -0.00017 0.00005 0.00010 -0.00018 -0.00013 2.96823 2.90453 2.94392 2.92188 2.94568 2.09213 2.08826 2.68262 2.66377 2.87967 2.08837 2.09589 2.66352 2.08909 2.08972 2.09114 2.08877 2.09092 2.09086 2.67781 2.07267 2.67829 2.07253 2.67550 2.07152 2.07149 1.77065 1.93134 1.95462 1.90982 1.97868 1.91469 1.85058 1.89933 1.95588 1.90403 1.97105 1.88170 1.93816 2.24417 2.10021 1.79479 1.96651 1.93869 1.97452 1.92633 1.86437 1.92472 2.10419 2.25417 1.94120 1.93468 1.92948 1.87952 1.89008 1.88698 1.93841 1.92949 1.94440 1.88812 1.88476 1.87636 2.08120 2.10795 2.09398 2.07956 2.10598 2.09763 2.10099 2.09298 2.08922 2.10018 2.09332 2.08968 0.48363 -1.56236 2.64148 -1.54166 2.69554 0.61619 2.59927 0.55328 -1.52607 -0.31263 2.86779 1.72841 -1.37436 -2.41136 0.76906 0.93147 3.02202 -1.16893 -1.00537 1.08518 -3.10577 3.09679 -1.09584 0.99639 -1.04013 1.05597 3.14121 0.95065 3.04676 -1.15118 3.09138 -1.09571 0.98954 -0.48180 -2.61335 1.57877 1.56105 -0.57051 -2.66158 -2.63011 1.52153 -0.56954 0.01493 -3.11237 3.12136 -0.00593 3.10944 -0.04291 0.00983 3.14066 0.29358 -2.86389 2.41971 -0.73776 -1.77567 1.35005 -0.00132 -3.13709 -3.12562 0.02180 -0.00659 3.13137 -3.13751 0.00045 0.00456 -3.13287 3.14036 0.00293 -0.00061 3.13683 -3.13858 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000034 0.003906 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.450241e-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 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 2 3 6 7 4 12 13 5 8 5 14 15 9 16 17 18 19 20 21 10 22 11 23 11 24 25 1.5704 1.5372 1.5574 1.5462 1.5589 1.1072 1.1051 1.4194 1.4095 1.5241 1.105 1.1091 1.4094 1.1056 1.1059 1.1067 1.1054 1.1066 1.1064 1.417 1.0968 1.4172 1.0968 1.4158 1.0962 1.0962 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A46 A47 A48 2 2 2 3 3 6 1 1 1 4 4 12 1 1 5 2 2 2 5 5 14 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 3 3 10 5 5 11 8 8 11 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 7 6 7 7 4 12 13 12 13 13 5 8 8 5 14 15 14 15 15 4 9 9 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 24 24 10 25 25 101.447 110.6711 111.9757 109.444 113.3556 109.7058 106.0299 108.7982 112.0748 109.0732 112.9342 107.8438 111.0521 128.5855 120.327 102.8174 112.6732 111.0513 113.1479 110.3536 106.8607 110.2704 120.5748 129.1491 111.2428 110.8445 110.5627 107.6772 108.286 108.1058 111.0542 110.5541 111.3929 108.191 107.9974 107.5091 119.2408 120.7808 119.9753 119.1425 120.6609 120.1958 120.3851 119.9136 119.701 120.3275 119.9448 119.7272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 6 6 6 7 7 7 2 2 6 6 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 12 12 12 13 13 13 1 1 8 8 1 1 5 5 2 2 14 14 15 15 3 3 4 4 3 3 22 22 5 5 23 23 8 8 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 5 8 5 8 5 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 14 15 5 14 15 5 14 15 4 9 4 9 10 22 10 22 3 9 3 9 3 9 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 27.7432 -89.4473 151.3869 -88.3229 154.4866 35.3208 148.9336 31.7431 -87.4227 -17.9141 164.2764 99.05 -78.7595 -138.1342 44.0563 53.315 173.0916 -67.0407 -57.6708 62.1058 -178.0265 177.3691 -62.8543 57.0135 -59.5517 60.5544 180.0252 54.4876 174.5937 -65.9354 177.1586 -62.7353 56.7356 -27.656 -149.7942 90.3638 89.3501 -32.788 -152.63 -150.7592 87.1027 -32.7393 0.8217 -178.3801 178.8381 -0.3637 178.2132 -2.4303 0.5817 179.9382 16.8689 -164.0173 138.6857 -42.2005 -101.6414 77.4724 -0.0609 -179.736 -179.0953 1.2295 -0.3831 179.3953 -179.7449 0.0335 0.2596 -179.4987 179.9363 0.178 -0.0378 179.7211 -179.8167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552491 0.000000 1.511259 2.353188 0.000000 2.481013 1.536033 2.392376 0.000000 2.399369 2.340831 1.402489 1.495868 0.000000 1.534410 2.547656 2.501431 3.245644 3.299348 0.000000 1.530847 2.538523 2.543267 3.782375 3.634070 2.514286 0.000000 2.613357 3.706462 1.387537 3.704004 2.422371 3.338513 3.150160 0.000000 3.716239 3.686937 2.429711 2.584420 1.385511 4.519238 4.847001 2.825894 0.000000 3.846027 4.666467 2.394039 4.251796 2.767968 4.542813 4.483109 1.396850 2.430836 0.000000 4.273265 4.659183 2.776635 3.819156 2.388497 5.024451 5.180644 2.432878 1.395661 1.402883 0.000000 2.188114 1.099664 2.828911 2.151546 2.804933 3.460087 2.594777 4.049313 4.014113 4.953918 4.940152 0.000000 2.222686 1.095596 3.312397 2.193580 3.294471 2.677271 3.046583 4.654187 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4.213945 5.731478 5.555715 6.193764 2.812661 2.919538 4.920715 4.788632 3.793306 3.172615 2.584120 1.771227 0.000000 2.184587 3.503547 2.877738 4.596071 4.185262 2.754670 1.095774 3.022751 5.267399 4.386630 5.337076 3.653739 4.009991 5.403378 5.145112 3.778453 2.571109 3.078813 1.764905 1.769402 0.000000 2.906397 4.256542 2.160000 4.551687 3.413273 3.443052 3.006813 1.084719 3.910524 2.155949 3.414518 4.567193 5.110022 5.379318 5.050027 3.960058 2.994846 4.357790 3.226073 4.039065 2.510193 0.000000 4.554282 4.219199 3.417203 2.868431 2.156578 5.311224 5.742299 3.910652 1.084793 3.415543 2.159002 4.504440 5.051041 2.823414 3.179747 4.882776 5.808427 6.195063 5.642932 6.551308 6.257150 4.995243 0.000000 4.753662 5.693219 3.381360 5.337815 3.854690 5.360728 5.205424 2.153610 3.410116 1.086793 2.157526 5.943763 6.689207 5.927209 5.805937 5.470298 5.038087 6.413685 5.141770 6.291366 4.922021 2.480031 4.306571 0.000000 5.358890 5.682314 3.863144 4.724893 3.376720 6.071940 6.244412 3.411958 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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 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 1 C 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 1.17431 0.81392 0.72642 0.49655 0.86755 0.86873 0.86367 0.01373 0.00802 -0.04424 1.17430 0.81414 0.72452 0.64065 0.89601 0.85421 0.91619 0.18058 0.09169 0.21779 1.17435 0.81372 0.75539 0.40692 0.91257 0.93277 0.76714 -0.11719 -0.16939 0.20989 1.17420 0.81417 0.72376 0.63356 0.86902 0.90991 0.92615 0.12900 0.16376 0.25719 1.17435 0.81379 0.75736 0.37372 0.93513 0.91079 0.76626 -0.11639 -0.10748 0.20101 1.17424 0.81423 0.72691 0.69214 0.91664 0.92530 0.87711 0.22254 0.24866 0.14567 1.17423 0.81424 0.72637 0.70160 0.91574 0.90360 0.90319 0.22625 0.19210 0.20352 1.17432 0.81399 0.75092 0.53262 0.92977 0.94767 0.76995 0.08051 0.20248 0.25029 1.17432 0.81401 0.75004 0.54179 0.93573 0.94078 0.77016 0.07036 0.18794 0.24829 1.17438 0.81412 0.75438 0.51316 0.92813 0.93181 0.76355 0.04265 0.07778 0.24906 1.17438 0.81413 0.75514 0.51283 0.94204 0.91885 0.76214 0.15156 -0.03741 0.24679 0.51791 0.25860 0.51980 0.26178 0.51756 0.25184 0.51709 0.24665 0.51563 0.25348 0.51486 0.26624 0.51542 0.26855 0.51427 0.26067 0.51501 0.26653 0.51612 0.27457 0.52197 0.23341 0.52185 0.23067 0.52097 0.25223 0.52109 0.25138 0.5894 -0.2705 -0.0890 0.6546 -63.2755 -62.2803 -69.5522 -0.0423 -0.0487 -0.1817 1.7605 2.7557 -4.5162 -0.0423 -0.0487 -0.1817 -33.2471 -0.0280 2.4011 -13.0944 -1.4725 -0.4176 -0.4172 -4.1336 -0.2838 0.0474 -1273.8054 -633.0251 -258.3834 -15.9442 -0.0733 -9.5184 -7.7785 4.0647 -0.2744 -326.0765 -290.1621 -157.5611 -0.0322 -2.1637 -4.3617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.570438 0.000000 1.537179 2.405698 0.000000 2.499736 1.558943 2.415921 0.000000 2.438301 2.409846 1.419441 1.524095 0.000000 1.557387 2.572637 2.526305 3.278170 3.332461 0.000000 1.546221 2.583494 2.576476 3.825644 3.694117 2.537757 0.000000 2.655616 3.780154 1.409517 3.751484 2.453980 3.369315 3.187059 0.000000 3.773458 3.783671 2.456934 2.649845 1.409419 4.565966 4.919557 2.848085 0.000000 3.912588 4.771619 2.438395 4.327910 2.818453 4.591079 4.546613 1.416970 2.457452 0.000000 4.345666 4.773464 2.821626 3.902472 2.437272 5.079744 5.258961 2.457971 1.417187 1.415770 0.000000 2.193806 1.107205 2.884633 2.187299 2.893220 3.480510 2.622523 4.129219 4.137499 5.075389 5.079092 0.000000 2.234284 1.105115 3.357903 2.234782 3.361854 2.676889 3.090104 4.716955 4.721188 5.764394 5.766605 1.788030 0.000000 3.439075 2.231456 3.292618 1.105003 2.206350 4.343455 4.580294 4.548924 2.948636 4.946955 4.302518 2.418200 2.793796 0.000000 3.014339 2.214157 3.029977 1.109082 2.174575 3.265621 4.480573 4.305967 3.101779 4.837959 4.356219 3.077088 2.457106 1.778207 0.000000 2.212550 2.779112 2.768492 2.991676 3.154271 1.105555 3.510642 3.687313 4.267448 4.673816 4.913708 3.843843 2.810483 4.066118 2.636112 0.000000 2.207746 3.538155 2.798554 4.149659 3.851654 1.105887 2.815388 3.166692 4.910068 4.390676 5.126669 4.349911 3.757094 5.236386 4.158545 1.785427 0.000000 2.204749 2.880472 3.495367 3.876989 4.240774 1.106683 2.763801 4.381754 5.548294 5.656905 6.145349 3.703669 2.582287 4.852337 3.808265 1.792978 1.791207 0.000000 2.200152 2.840496 2.807279 3.976465 3.767214 3.511180 1.105371 3.323045 4.865626 4.524223 5.172048 2.458796 3.525790 4.520539 4.834424 4.376802 3.816329 3.800525 0.000000 2.194695 2.841371 3.528313 4.308394 4.506031 2.807543 1.106555 4.258662 5.820110 5.628716 6.285686 2.838362 2.962972 5.008763 4.860994 3.809067 3.212175 2.577003 1.791650 0.000000 2.205237 3.552706 2.901159 4.637434 4.232937 2.771166 1.106438 3.040924 5.319992 4.425519 5.390787 3.692416 4.051789 5.475938 5.213870 3.808221 2.594525 3.069801 1.789362 1.784760 0.000000 2.941332 4.319135 2.184519 4.599549 3.452691 3.475497 3.018497 1.096830 3.944891 2.182626 3.450114 4.625192 5.160281 5.447639 5.133736 4.025742 2.996979 4.374757 3.244712 4.056374 2.503085 0.000000 4.620420 4.321083 3.453914 2.940716 2.183098 5.371462 5.826743 3.944841 1.096759 3.451227 2.185133 4.635525 5.163076 2.900841 3.245315 4.933296 5.820321 6.292721 5.733631 6.654360 6.322827 5.041640 0.000000 4.825202 5.803581 3.433162 5.422920 3.914631 5.414207 5.267480 2.181449 3.447543 1.096211 2.178076 6.068651 6.788645 6.031117 5.913870 5.551723 5.037148 6.467130 5.218729 6.361087 4.958569 2.511649 4.352475 0.000000 5.440838 5.806016 3.917764 4.818435 3.432551 6.137418 6.331617 3.447995 2.181961 2.178339 1.096186 6.073712 6.791773 5.082860 5.210102 5.906730 6.144618 7.212071 6.191352 7.368507 6.429099 4.350602 2.515991 2.502480 0.000000 1.8863852 0.9628175 0.7471346 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= 137 137 137 137 138 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 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= 4465 NPrTT= 22428 LenC2= 4347 LenP2D= 15560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.04D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.724873657378 -426.811578528161 -0.086704870783 -426.967534870203 -0.155956342042 -426.967022626321 0.000512243882 -426.973673002733 -0.006650376411 -426.973927529939 -0.000254527206 -426.973934891005 -0.000007361066 -426.974036839921 -0.000101948916 -426.974037052898 -0.000000212977 -426.974037086815 -0.000000033917 -426.974037157497 -0.000000070683 -426.974037163666 -0.000000006169 -426.974037163909 -0.000000000243 -426.974037163942 -0.000000000033 -426.974037163932 0.000000000010 -426.974037164 15 4.252809745408e+02 -2.203054250927e+03 7.445449688976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31880779e-01 -1.06424250e-01 -3.50107695e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005525467 -0.003241362 0.007038589 0.012313349 -0.007680221 0.000830456 0.004978311 -0.000101542 0.000930105 0.003492131 0.001572158 0.005084867 -0.000847623 -0.005858627 -0.003283768 0.001534257 0.000860066 -0.005369513 -0.000040973 0.003357242 0.001254526 0.001436882 0.008682909 -0.001213966 -0.006845972 -0.005696254 -0.000051755 -0.010804825 0.005912589 -0.000382512 -0.013006682 0.004222550 -0.000265460 0.000004027 0.002483229 0.004996029 0.007219881 -0.000368873 -0.002428255 -0.001468943 -0.008273451 0.000044751 0.000946275 -0.006213731 -0.006292452 -0.003051499 -0.004433397 -0.003324265 -0.001619670 0.005975879 -0.001690477 0.007025579 -0.000395675 0.000348689 -0.002543286 -0.001630439 0.005204168 0.006830956 -0.000818484 -0.000279622 -0.000332648 0.006919319 -0.002372717 0.003288835 0.007356213 0.000565685 -0.002769182 -0.007348904 0.000233964 -0.004460623 0.004828164 0.000211247 -0.006804024 -0.000109360 0.000211683 0.013006682 0.004732143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -426.979955316171 -426.979979896852 -0.000024580682 -426.979979547748 0.000000349104 -426.979980166937 -0.000000619189 -426.979980196595 -0.000000029658 -426.979980199142 -0.000000002547 -426.979980199306 -0.000000000164 -426.979980199340 -0.000000000035 -426.979980199342 -0.000000000002 -426.979980199 9 4.246052153010e+02 -2.185936919239e+03 7.363975481582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -9.912288 -9.900335 -9.897968 -9.897627 -9.896726 -9.896686 -9.896332 -9.894498 -9.888895 -9.880045 -9.879603 -0.787467 -0.735864 -0.691222 -0.656113 -0.636763 -0.611823 -0.571338 -0.541893 -0.511538 -0.484958 -0.434332 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22.594127 22.610793 22.644459 22.682517 22.693011 22.708986 22.729373 22.808669 15.959605 15.953837 15.956102 15.956158 15.952276 15.955566 15.954959 15.957117 15.957575 15.956571 15.956519 1.409785 1.424718 1.461259 1.580483 1.552936 1.336173 1.414625 1.448527 1.404423 1.297427 1.126490 1.055419 1.132615 1.224866 1.105218 1.063813 1.237357 1.075111 1.008351 1.200467 1.047493 1.091859 1.336064 1.423629 1.229260 1.355024 1.364825 1.154110 1.223998 1.366897 1.437696 1.007391 1.081083 1.567014 1.153201 1.093936 1.133982 1.128473 1.175617 1.140992 1.196426 1.238880 0.932135 1.250089 1.355059 1.043731 0.971573 1.111129 1.120976 1.032518 1.256576 1.278264 1.324413 1.325328 1.284371 1.186218 1.283508 1.284014 1.433483 1.360311 1.796325 1.401463 1.620882 1.580125 1.846447 1.830819 1.893238 1.627345 1.851347 1.968933 1.896581 1.858716 2.303296 2.008981 2.130671 1.951524 2.236058 2.051853 1.789916 1.738698 2.199464 1.818176 2.123771 1.780392 2.867860 2.779347 1.848329 2.100473 2.164399 2.143842 2.566453 2.506743 3.067561 3.041140 2.983035 2.915234 3.089748 3.027253 3.094570 2.944753 2.734288 2.594097 2.647595 2.687449 2.667447 2.584282 2.587598 2.743300 2.796273 2.669939 2.690978 2.647979 2.719729 3.258839 2.917034 2.897547 57.410680 57.411337 57.405048 57.402865 57.407790 57.398009 57.389853 57.400060 57.395787 57.385565 57.387069 4.246052153010D+02 PT484.100S 2017-06-13T08:45:56.000+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 C C C C C C C C C C C H H H H H H H H H H H H H H 0.211340 -0.510058 0.313823 -0.600720 0.291468 -0.743435 -0.760846 -0.452532 -0.433413 -0.249030 -0.240461 0.223492 0.218420 0.230600 0.236251 0.230891 0.218894 0.216027 0.225067 0.218467 0.209308 0.244626 0.247486 0.226804 0.227531 0.00000 -9.89669 -9.89633 -9.89450 -9.88890 -9.88004 -9.87960 -0.78747 -0.73586 -0.69122 -0.65611 -0.63676 -0.61182 -0.57134 -0.54189 -0.51154 -0.48496 -0.43433 -0.41529 -0.40188 -0.39648 -0.38001 -0.37412 -0.35485 -0.34678 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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 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 -9.91229 -9.90034 -9.89797 -9.89763 -9.89673 -9.89669 -9.89633 -9.89450 -9.88890 -9.88004 -9.87960 -0.78747 -0.73586 -0.69122 -0.65611 -0.63676 -0.61182 -0.57134 -0.54189 -0.51154 -0.48496 -0.43433 -0.41529 -0.40188 -0.39648 -0.38001 -0.37412 -0.35485 -0.34678 -0.34279 -0.33158 -0.31214 -0.30550 -0.30097 -0.28884 -0.27844 -0.27380 -0.26856 -0.21485 -0.20315 -0.03068 -0.02438 0.08272 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-0.14424 -0.03348 -0.02536 -0.09425 -0.06707 -0.00858 -0.03529 0.05844 -0.00049 -0.00152 0.00036 0.00021 -0.01647 0.04019 0.00002 -0.03295 0.02659 -0.00017 0.00791 0.03319 0.01941 -0.00800 -0.03701 -0.00251 -0.00095 -0.03127 -0.03078 0.04914 -0.00400 0.04073 -0.02939 0.07483 -0.07416 -0.02016 -0.02368 -0.01785 -0.12901 0.03613 0.04743 0.03990 -0.04060 -0.00138 0.03505 0.02367 -0.03117 -0.08395 0.05615 -0.01193 -0.01947 -0.04052 0.02481 0.03715 -0.05858 0.00543 -0.00762 0.05271 0.06750 0.02912 -0.00569 -0.03096 0.01823 -0.00275 0.06363 -0.05066 -0.12581 0.00680 0.03813 -0.12437 -0.06575 0.01171 -0.09141 0.00151 -0.02120 -0.05097 0.15528 0.03994 -0.16046 -0.09999 0.03240 0.10870 0.07138 0.11995 0.00898 -0.14535 0.36909 0.28036 -0.49764 -0.85402 0.18783 0.04374 0.46599 -0.28718 0.15950 -0.46323 -0.00083 0.20210 -0.74754 0.01909 0.01025 0.00363 0.00965 0.00104 0.00085 -0.00144 -0.00033 0.00326 0.00457 0.01297 0.00077 -0.00008 0.00251 0.00059 -0.00230 0.00102 -0.00026 0.00086 0.00044 -0.00038 0.00013 -0.00450 0.00011 -0.00146 -0.00700 -0.00042 0.00040 0.00379 0.00170 -0.01556 0.00887 -0.06301 0.00899 -0.07974 0.04229 -0.04355 -0.02360 0.01728 -0.00467 -0.05409 -0.12951 -0.03916 -0.03059 -0.10922 -0.08661 -0.00398 -0.03291 0.05216 -0.00392 -0.00228 -0.00213 0.00488 0.00520 0.23284 -0.02087 -0.53279 0.33462 -0.15086 0.08540 0.62354 0.28507 0.06460 -0.21052 -0.12536 0.06908 -0.60494 -0.43200 0.30619 0.16006 0.35219 -0.20948 0.47662 -0.35989 -0.02182 -0.48217 -0.22556 -0.73448 -0.12173 0.42212 0.04351 -0.33872 0.12387 -0.26704 -0.65434 0.18215 -1.63512 1.44886 -0.51032 -0.39462 -1.12709 0.73446 0.60786 -1.06441 0.63435 -0.45713 0.26106 0.94705 -0.05773 -0.37738 -0.14063 -0.31803 -0.02528 1.27825 -1.22824 -1.10357 1.29985 -1.61109 -1.62153 -1.53113 -0.34224 -1.37171 0.08007 0.68948 0.47275 -0.83365 0.27829 0.08782 0.44099 -0.25829 -0.31733 -0.60052 0.13404 -0.10313 0.59482 -0.85284 -0.56445 1.32933 2.40170 -1.04350 0.47540 -2.03451 0.99394 -0.48444 1.53440 0.01453 -0.04935 2.60737 -0.07155 -0.08061 -0.03460 -0.08584 -0.04478 -0.02426 -0.00170 0.02555 -0.05629 -0.08691 -0.01754 1 C 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 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 1 C 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 1.17438 0.81394 0.72443 0.52373 0.85366 0.85965 0.85415 0.02355 0.00777 -0.02820 1.17434 0.81417 0.72373 0.65326 0.88637 0.84532 0.91327 0.17181 0.09185 0.21451 1.17442 0.81377 0.75387 0.44232 0.90090 0.92158 0.75936 -0.11217 -0.17215 0.21390 1.17427 0.81419 0.72177 0.65866 0.85348 0.90107 0.91834 0.13338 0.17044 0.23731 1.17441 0.81385 0.75545 0.41473 0.92133 0.90014 0.76019 -0.11911 -0.10946 0.20960 1.17428 0.81426 0.72556 0.70216 0.90949 0.91946 0.86710 0.21929 0.24906 0.14599 1.17427 0.81427 0.72490 0.71147 0.90887 0.89588 0.89830 0.22318 0.19045 0.20541 1.17437 0.81403 0.74993 0.55184 0.91784 0.93682 0.76522 0.07549 0.19408 0.25572 1.17437 0.81405 0.74909 0.56087 0.92075 0.93143 0.76572 0.06950 0.17922 0.25472 1.17442 0.81415 0.75412 0.52646 0.91837 0.92512 0.75916 0.04200 0.07541 0.25288 1.17442 0.81417 0.75477 0.52658 0.93410 0.90922 0.75860 0.14423 -0.03297 0.25154 0.51451 0.26639 0.51505 0.27240 0.51283 0.26019 0.51129 0.26321 0.51188 0.26031 0.51113 0.27174 0.51126 0.27783 0.51057 0.26731 0.51069 0.27515 0.51164 0.28131 0.51657 0.24820 0.51642 0.24549 0.51646 0.26171 0.51641 0.26115 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 C C C C C C C C C C C H H H H H H H H H H H H H H 0.192942 -0.488634 0.304207 -0.582903 0.278888 -0.726641 -0.746989 -0.435335 -0.419725 -0.242089 -0.234646 0.219101 0.212553 0.226985 0.225501 0.227805 0.217127 0.210912 0.222121 0.214163 0.207059 0.235224 0.238092 0.221837 0.222444 0.00000 2.45499192e-01 -1.06330861e-01 -2.32945587e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6240 -0.2703 -0.0592 0.6826 -62.9659 -62.2306 -70.1198 -0.1506 -0.0128 -0.0516 2.1395 2.8748 -5.0144 -0.1506 -0.0128 -0.0516 -33.1079 -0.1631 2.6517 -12.9815 -1.1474 -0.4653 0.2114 -4.0254 -0.4852 0.1237 -1308.8327 -648.2728 -262.3779 -13.4153 -3.4624 -6.7968 -7.2510 0.8042 -0.7593 -335.5189 -300.0383 -162.0334 -0.0159 -3.8520 -3.4133 0 -426.9799802 5.413E-9 7.292E-5 1.5906892,2.137372,-3.7280612,-0.1119559,-0.0095248,-0.0383873 C01 [X(C11H14)] 0.2454992 -0.1063309 -0.0232946 @ -0.000147492 0.000089984 0.000185111 -0.000083618 -0.000127056 0.000052097 0.000137529 0.000035020 -0.000003146 0.000008207 0.000219678 -0.000110301 0.000142589 -0.000228761 0.000058133 0.000100735 0.000062614 -0.000245947 0.000018995 -0.000039114 -0.000059869 0.000027534 0.000073516 0.000024361 0.000013505 -0.000081213 -0.000046339 -0.000067747 0.000082412 -0.000003523 -0.000084952 0.000026607 -0.000000310 0.000070941 -0.000047737 -0.000060700 0.000001564 0.000005239 0.000057207 -0.000020052 -0.000042290 0.000030589 -0.000031348 -0.000054935 0.000036484 -0.000001646 0.000013520 0.000033380 0.000015950 -0.000025123 0.000009640 -0.000064535 -0.000012101 0.000013145 0.000023741 0.000027574 -0.000012589 -0.000057390 0.000001632 0.000015999 0.000010575 0.000015898 0.000032561 -0.000003721 -0.000013806 -0.000007798 -0.000007793 0.000025996 0.000004741 -0.000001993 -0.000007884 -0.000002549 0.000000420 0.000000329 -0.000000374 132.1177 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078624 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5877.inp" -scrdir="/scratch/" chk=000078624-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078624 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000075 0.007613 0.002289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.442674e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.9541832381 138 320 138 40 40 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 0 132.1177 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.570438 0.000000 1.537179 2.405698 0.000000 2.499735 1.558943 2.415921 0.000000 2.438301 2.409846 1.419442 1.524094 0.000000 1.557387 2.572637 2.526305 3.278170 3.332462 0.000000 1.546221 2.583493 2.576476 3.825644 3.694117 2.537756 0.000000 2.655616 3.780153 1.409517 3.751483 2.453981 3.369315 3.187060 0.000000 3.773458 3.783672 2.456935 2.649844 1.409420 4.565966 4.919558 2.848085 0.000000 3.912588 4.771619 2.438395 4.327909 2.818454 4.591079 4.546613 1.416970 2.457452 0.000000 4.345665 4.773464 2.821626 3.902471 2.437272 5.079744 5.258961 2.457970 1.417188 1.415770 0.000000 2.193806 1.107204 2.884633 2.187299 2.893219 3.480510 2.622523 4.129219 4.137499 5.075388 5.079091 0.000000 2.234284 1.105115 3.357902 2.234782 3.361854 2.676888 3.090104 4.716954 4.721188 5.764393 5.766605 1.788030 0.000000 3.439075 2.231457 3.292619 1.105004 2.206350 4.343455 4.580295 4.548925 2.948637 4.946956 4.302519 2.418200 2.793796 0.000000 3.014339 2.214158 3.029978 1.109083 2.174575 3.265621 4.480573 4.305967 3.101779 4.837960 4.356220 3.077088 2.457106 1.778207 0.000000 2.212550 2.779113 2.768493 2.991676 3.154271 1.105556 3.510642 3.687313 4.267449 4.673816 4.913708 3.843844 2.810483 4.066119 2.636112 0.000000 2.207745 3.538155 2.798554 4.149659 3.851654 1.105888 2.815387 3.166692 4.910069 4.390676 5.126669 4.349910 3.757094 5.236386 4.158545 1.785427 0.000000 2.204748 2.880471 3.495366 3.876988 4.240773 1.106682 2.763800 4.381754 5.548294 5.656905 6.145348 3.703669 2.582286 4.852337 3.808265 1.792977 1.791207 0.000000 2.200152 2.840495 2.807278 3.976465 3.767214 3.511180 1.105372 3.323045 4.865626 4.524222 5.172047 2.458796 3.525790 4.520539 4.834424 4.376802 3.816329 3.800524 0.000000 2.194695 2.841371 3.528312 4.308394 4.506032 2.807543 1.106555 4.258662 5.820110 5.628716 6.285686 2.838363 2.962972 5.008763 4.860995 3.809067 3.212174 2.577002 1.791651 0.000000 2.205237 3.552705 2.901159 4.637434 4.232937 2.771166 1.106437 3.040924 5.319992 4.425519 5.390787 3.692415 4.051788 5.475938 5.213870 3.808221 2.594525 3.069801 1.789362 1.784760 0.000000 2.941331 4.319134 2.184518 4.599548 3.452691 3.475497 3.018497 1.096830 3.944892 2.182626 3.450114 4.625191 5.160280 5.447640 5.133736 4.025742 2.996978 4.374756 3.244711 4.056373 2.503085 0.000000 4.620420 4.321082 3.453914 2.940716 2.183098 5.371462 5.826743 3.944841 1.096759 3.451227 2.185133 4.635525 5.163076 2.900842 3.245315 4.933296 5.820321 6.292720 5.733631 6.654360 6.322827 5.041639 0.000000 4.825201 5.803580 3.433161 5.422919 3.914631 5.414207 5.267480 2.181449 3.447544 1.096211 2.178076 6.068651 6.788644 6.031117 5.913870 5.551723 5.037148 6.467129 5.218728 6.361086 4.958569 2.511649 4.352475 0.000000 5.440838 5.806017 3.917764 4.818434 3.432552 6.137419 6.331617 3.447995 2.181961 2.178339 1.096187 6.073712 6.791773 5.082861 5.210103 5.906730 6.144618 7.212071 6.191352 7.368507 6.429099 4.350602 2.515992 2.502480 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:6,7,11,10,9,8,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25CCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s3;s5;s8;s9s10;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8863852 0.9628176 0.7471346 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= 4465 NPrTT= 22428 LenC2= 4347 LenP2D= 15560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.04D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.750472771085 -426.830379251488 -0.079906480403 -426.975224560860 -0.144845309372 -426.973236204790 0.001988356069 -426.979676635624 -0.006440430833 -426.979900981537 -0.000224345913 -426.979908090957 -0.000007109420 -426.979982253960 -0.000074163003 -426.979982465106 -0.000000211146 -426.979982498972 -0.000000033866 -426.979982605572 -0.000000106600 -426.979982612833 -0.000000007261 -426.979982613109 -0.000000000276 -426.979982613127 -0.000000000017 -426.979982613136 -0.000000000009 -426.979982613 15 4.246052096267e+02 -2.185936948263e+03 7.363975727846e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 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= 5.03D-15 1.28D-09 XBig12= 2.12D+02 8.28D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 4.15D+01 1.47D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 1.59D-01 4.31D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 2.65D-05 4.81D-04. 36 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 3.38D-09 6.27D-06. 3 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 4.09D-13 4.81D-08. 1 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 3.64D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.533 1.450 119.952 -0.122 -0.038 74.018 238.596 2.272 232.359 -0.123 -0.274 116.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.800S 2017-06-13T08:50:09.000+02:00 -9.91229 -9.90033 -9.89797 -9.89763 -9.89673 -9.89669 -9.89633 -9.89450 -9.88890 -9.88004 -9.87960 -0.78747 -0.73587 -0.69122 -0.65611 -0.63676 -0.61182 -0.57134 -0.54189 -0.51154 -0.48496 -0.43433 -0.41529 -0.40188 -0.39648 -0.38001 -0.37412 -0.35485 -0.34678 -0.34279 -0.33158 -0.31214 -0.30550 -0.30097 -0.28884 -0.27844 -0.27380 -0.26856 -0.21485 -0.20315 -0.03068 -0.02438 0.08272 0.09346 0.09960 0.10303 0.12088 0.12403 0.12815 0.13646 0.14190 0.15158 0.15914 0.16235 0.17035 0.17713 0.18634 0.19168 0.19296 0.20129 0.20695 0.22056 0.23980 0.24571 0.25198 0.26579 0.27313 0.28347 0.28840 0.29790 0.30661 0.32807 0.33667 0.34905 0.35717 0.36379 0.37091 0.38245 0.39398 0.39692 0.40390 0.41335 0.41754 0.43394 0.44072 0.45699 0.46130 0.47882 0.48388 0.49134 0.53556 0.54524 0.55099 0.56569 0.60446 0.63226 0.63706 0.65295 0.69183 0.71902 0.74593 0.77027 0.79472 0.88486 0.92454 0.94458 0.94707 0.96281 0.98086 0.99960 1.01980 1.06490 1.08489 1.09700 1.11312 1.12786 1.14174 1.16024 1.18475 1.19724 1.21926 1.24567 1.28542 1.31338 1.33426 1.46176 1.48110 22.32835 22.52961 22.58474 22.59413 22.61079 22.64446 22.68252 22.69301 22.70899 22.72937 22.80867 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 C C C C C C C C C C C H H H H H H H H H H H H H H 0.192911 -0.488644 0.304183 -0.582911 0.278926 -0.726595 -0.747008 -0.435310 -0.419731 -0.242095 -0.234645 0.219104 0.212560 0.226983 0.225497 0.227801 0.217121 0.210904 0.222125 0.214167 0.207065 0.235220 0.238090 0.221840 0.222443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.192911 -0.056980 0.304183 -0.130431 0.278926 -0.070770 -0.103650 -0.200090 -0.181641 -0.020254 -0.012202 0.00000 2.43684298e-01 1.10462593e-01 2.33813241e-02 1.38533110e+02 1.45049038e+00 1.19951703e+02 -1.22362847e-01 -3.82718625e-02 7.40184193e+01 -21.4776 -12.0345 -0.0006 -0.0003 0.0006 6.6581 93.0414 122.7864 206.2781 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 92.9367 122.7581 206.2738 212.8974 236.1913 264.7041 293.5554 323.9553 372.5746 432.2803 448.2264 528.8843 535.7823 554.0695 607.7364 697.8601 727.4709 765.8172 773.7548 823.6021 872.0626 894.0422 919.6025 939.4877 941.3837 970.9533 984.1926 994.8477 1021.9596 1023.3364 1074.0046 1101.2726 1110.5318 1160.4982 1168.6029 1192.9429 1204.3675 1220.0227 1265.4240 1272.6649 1296.8419 1311.9397 1373.9183 1386.8628 1392.9595 1444.1236 1455.2199 1461.7960 1465.0609 1470.8635 1476.3961 1479.1971 1485.8958 1594.4354 1615.6779 2967.2475 2970.4391 2975.3098 2992.6087 3041.6135 3058.7740 3062.1280 3065.9757 3071.6057 3073.9836 3113.8224 3119.9258 3135.1662 3156.1064 2.9884 2.7667 2.0223 1.1327 1.7474 1.3122 2.6653 2.3325 2.4398 2.7498 3.0170 3.8537 4.2112 3.0926 3.6761 3.7902 2.4490 1.3696 2.4445 3.5454 1.3509 1.8640 1.8376 1.6087 1.3953 1.6435 1.3177 1.8124 2.1423 1.6442 2.7908 1.4107 1.7602 1.4594 1.1017 2.1370 2.0883 1.9853 1.3876 2.3751 1.6173 1.6670 1.2003 6.7247 1.2098 2.3030 1.1412 1.1082 1.2750 1.1904 1.3141 1.0659 1.1626 6.9167 7.0017 1.0349 1.0357 1.0641 1.0628 1.0953 1.1008 1.1018 1.0995 1.1001 1.0994 1.0853 1.0892 1.0939 1.1002 0.0152 0.0246 0.0507 0.0302 0.0574 0.0542 0.1353 0.1442 0.1995 0.3027 0.3571 0.6351 0.7123 0.5594 0.8000 1.0875 0.7636 0.4733 0.8623 1.4169 0.6053 0.8778 0.9156 0.8366 0.7285 0.9129 0.7520 1.0569 1.3182 1.0144 1.8967 1.0080 1.2790 1.1580 0.8864 1.7918 1.7846 1.7411 1.3092 2.2665 1.6026 1.6905 1.3350 7.6206 1.3831 2.8298 1.4239 1.3953 1.6124 1.5174 1.6877 1.3740 1.5124 10.3601 10.7687 5.3684 5.3845 5.5503 5.6080 5.9703 6.0681 6.0870 6.0895 6.1155 6.1210 6.2000 6.2468 6.3352 6.4568 0.0075 0.9424 1.1884 0.0600 0.6500 0.0361 1.8409 0.4743 0.1387 6.1216 4.1690 0.4401 0.3948 3.3391 0.5023 0.7128 11.5649 72.4365 1.5413 1.8039 0.1230 1.3523 0.3675 2.6219 1.0484 2.2631 0.0636 3.1359 6.9824 1.8007 7.8012 1.3016 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