Gaussian 09 GINC-KIMIK2035 CBGUSER 000156280 EM64L-G09RevD.01 31-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29178.inp" -scrdir="/scratch/" chk=000156280.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 000156280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 8 9 10 11 12 13 13 13 14 14 14 6 8 11 14 9 10 6 7 10 9 8 15 13 11 12 12 16 17 18 19 20 21 22 1.3544 1.3631 1.3787 1.4147 1.2256 1.2239 1.3739 1.4134 1.4412 1.4295 1.3795 1.0808 1.47 1.5009 1.4996 1.3476 1.0866 1.0944 1.0944 1.0944 1.0957 1.0941 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 7 1 1 5 5 5 8 1 1 7 3 3 6 4 4 5 2 2 9 10 10 11 8 8 8 17 17 18 2 2 2 20 20 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 14 7 10 10 5 9 9 8 15 15 7 13 13 6 11 11 5 12 12 9 12 12 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 105.7705 110.8234 105.8203 121.4371 132.7426 111.5557 122.5453 125.899 105.9462 127.7925 126.2612 110.9072 116.1248 132.968 125.0626 121.2721 113.6653 124.212 122.0226 113.7654 118.2371 120.9453 120.8176 124.4155 115.4463 120.1381 111.1695 110.5562 110.5628 108.0431 108.0504 108.355 111.291 108.1462 111.4169 107.8921 110.0474 107.902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 14 14 11 11 11 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 15 15 1 1 1 7 7 7 3 3 6 6 4 4 5 5 2 2 9 9 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 8 8 11 11 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 5 9 7 13 9 12 20 21 22 1 9 1 9 8 15 8 15 4 12 4 12 3 11 3 11 1 13 1 13 17 18 19 17 18 19 2 12 2 12 11 16 11 16 10 16 10 16 0.0113 179.9916 0.0327 179.9906 -89.9914 90.0023 -62.9302 178.7294 60.3034 -0.0486 179.9718 179.9847 0.0052 0.0654 -179.9814 -179.9734 -0.0201 179.9284 -0.1128 -0.028 179.9309 0.0559 -179.8684 -179.9667 0.109 -0.0619 179.9896 179.9839 0.0355 179.9576 -60.0451 59.9469 -0.096 119.9012 -120.1068 -0.0439 179.9624 179.8836 -0.11 -179.9309 -0.0222 0.1092 -179.9821 -179.9898 0.1055 0.0037 -179.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4654 LenP2D= 16231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00545 0.01068 0.01179 0.01214 0.01766 0.01774 0.01799 0.01933 0.02118 0.02202 0.02363 0.03486 0.04074 0.04963 0.07464 0.07548 0.10223 0.10719 0.14153 0.15674 0.15934 0.16016 0.16022 0.16049 0.16164 0.17690 0.20082 0.23972 0.24017 0.24510 0.24918 0.25145 0.25339 0.25490 0.28125 0.30129 0.31354 0.34103 0.34291 0.34308 0.34313 0.34480 0.34573 0.35261 0.35911 0.35976 0.36981 0.38447 0.40774 0.42170 0.43224 0.44943 0.47152 0.50233 0.52546 0.55961 0.59233 0.88508 0.95741 RFO step: Lambda=-7.07001780D-08. 1 2 0.00066856 0.00000063 0.00000064 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65382 2.67351 2.60513 2.80348 2.40284 2.41132 2.63536 2.71107 2.81068 2.74803 2.63758 2.05453 2.81669 2.89275 2.77508 2.61728 2.06752 2.08132 2.08870 2.08862 2.08076 2.07943 2.08114 1.85481 2.16975 1.87350 2.10032 2.30936 1.91624 2.15930 2.20763 1.86528 2.20649 2.21142 1.91494 2.02908 2.33916 2.17726 2.14814 1.95778 2.12828 2.14317 2.01174 2.12401 2.02782 2.13135 2.15754 2.04648 2.07917 1.92055 1.94048 1.94044 1.89358 1.89384 1.87332 1.93787 1.80112 1.93775 1.94027 1.90589 1.93966 0.00017 3.13845 -0.00001 3.14109 0.02077 -3.12374 -1.07663 3.12647 1.04717 -0.00027 -3.13842 3.14088 0.00272 0.00026 -3.14142 -3.14082 0.00069 3.13964 -0.00059 -0.00252 3.14043 -0.00168 3.14149 3.13603 -0.00399 -0.00015 -3.14114 3.14152 0.00054 3.13913 -1.04566 1.04044 -0.00310 2.09529 -2.10179 0.00197 -3.13653 -3.14117 0.00352 -3.13988 0.00053 0.00035 3.14076 -3.14063 0.00217 -0.00197 3.14082 0.00003 0.00000 -0.00001 0.00004 -0.00012 0.00000 -0.00003 0.00001 -0.00009 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00011 0.00004 0.00002 0.00012 -0.00005 0.00006 -0.00002 -0.00001 -0.00016 -0.00012 -0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00005 -0.00008 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00007 -0.00010 -0.00010 0.00020 0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00008 -0.00005 -0.00003 0.00002 0.00002 -0.00005 -0.00034 0.00103 0.00024 0.00036 -0.00140 -0.00131 0.00192 0.00189 0.00199 0.00031 -0.00112 0.00033 -0.00110 -0.00015 -0.00008 -0.00017 -0.00011 0.00071 0.00051 0.00074 0.00054 0.00014 -0.00054 0.00175 0.00107 -0.00006 -0.00021 -0.00013 -0.00027 -0.00020 -0.00019 -0.00017 -0.00005 -0.00003 -0.00002 -0.00114 -0.00123 -0.00047 -0.00057 -0.00028 -0.00020 -0.00007 0.00000 0.00005 -0.00003 0.00013 0.00005 0.00001 0.00001 0.00000 0.00011 -0.00007 -0.00002 -0.00005 0.00002 -0.00009 -0.00001 -0.00003 -0.00001 -0.00001 0.00008 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00007 0.00000 -0.00010 0.00001 0.00007 -0.00008 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00007 0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00004 -0.00003 -0.00002 0.00001 -0.00019 0.00000 0.00004 -0.00009 0.00009 0.00014 0.00041 0.00071 -0.00040 -0.00025 -0.00042 -0.00025 -0.00106 -0.00086 -0.00105 -0.00028 -0.00058 -0.00012 -0.00043 0.00003 0.00012 -0.00016 -0.00007 0.00047 0.00013 0.00067 0.00033 -0.00001 0.00005 0.00034 0.00040 0.00023 0.00005 0.00014 -0.00004 -0.00042 -0.00041 -0.00041 -0.00022 -0.00021 -0.00021 0.00014 -0.00004 0.00008 -0.00010 -0.00020 -0.00022 0.00014 0.00012 -0.00032 -0.00030 -0.00015 -0.00013 0.00012 0.00005 0.00002 0.00023 -0.00012 0.00005 -0.00007 0.00001 -0.00026 -0.00013 -0.00006 -0.00001 -0.00003 0.00005 0.00008 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00009 -0.00003 -0.00009 0.00004 0.00012 -0.00016 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00004 0.00007 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00011 -0.00008 0.00019 0.00008 0.00004 -0.00005 -0.00004 -0.00005 0.00002 -0.00011 -0.00005 0.00001 -0.00008 0.00012 0.00009 0.00007 0.00175 -0.00015 0.00011 -0.00182 -0.00156 0.00086 0.00103 0.00094 0.00003 -0.00170 0.00021 -0.00152 -0.00012 0.00003 -0.00033 -0.00017 0.00118 0.00064 0.00141 0.00087 0.00013 -0.00049 0.00208 0.00147 0.00017 -0.00016 0.00002 -0.00031 -0.00062 -0.00059 -0.00058 -0.00027 -0.00025 -0.00023 -0.00100 -0.00127 -0.00040 -0.00067 -0.00048 -0.00042 0.00007 0.00012 -0.00027 -0.00033 -0.00002 -0.00007 2.65395 2.67355 2.60514 2.80371 2.40272 2.41136 2.63529 2.71109 2.81042 2.74790 2.63752 2.05452 2.81666 2.89279 2.77516 2.61729 2.06749 2.08130 2.08868 2.08859 2.08075 2.07944 2.08105 1.85478 2.16966 1.87355 2.10044 2.30920 1.91622 2.15936 2.20761 1.86528 2.20647 2.21143 1.91495 2.02902 2.33921 2.17734 2.14811 1.95774 2.12829 2.14316 2.01174 2.12401 2.02777 2.13141 2.15743 2.04639 2.07936 1.92063 1.94052 1.94039 1.89354 1.89379 1.87334 1.93776 1.80107 1.93776 1.94020 1.90600 1.93975 0.00025 3.14019 -0.00016 3.14120 0.01896 -3.12531 -1.07577 3.12750 1.04811 -0.00024 -3.14012 3.14108 0.00120 0.00013 -3.14139 -3.14115 0.00052 3.14083 0.00005 -0.00111 3.14130 -0.00155 3.14101 3.13811 -0.00252 0.00002 -3.14129 3.14154 0.00023 3.13851 -1.04625 1.03986 -0.00338 2.09504 -2.10202 0.00097 -3.13780 -3.14157 0.00285 -3.14036 0.00011 0.00041 3.14088 -3.14090 0.00184 -0.00199 3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.003660 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.329222e-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 1 1 2 2 3 4 5 5 5 6 7 7 8 9 10 11 12 13 13 13 14 14 14 6 8 11 14 9 10 6 7 10 9 8 15 13 11 12 12 16 17 18 19 20 21 22 1.4043 1.4148 1.3786 1.4835 1.2715 1.276 1.3946 1.4346 1.4873 1.4542 1.3957 1.0872 1.4905 1.5308 1.4685 1.385 1.0941 1.1014 1.1053 1.1052 1.1011 1.1004 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 11 6 6 7 1 1 5 5 5 8 1 1 7 3 3 6 4 4 5 2 2 9 10 10 11 8 8 8 17 17 18 2 2 2 20 20 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 14 7 10 10 5 9 9 8 15 15 7 13 13 6 11 11 5 12 12 9 12 12 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 106.273 124.3175 107.3438 120.3397 132.3165 109.7927 123.7188 126.4881 106.8726 126.4223 126.7051 109.7179 116.2579 134.0242 124.748 123.0796 112.1723 121.9412 122.7946 115.2642 121.6967 116.1855 122.1176 123.6177 117.2546 119.1277 110.0396 111.1814 111.179 108.4944 108.5089 107.3334 111.0317 103.1968 111.025 111.1694 109.1992 111.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 14 14 11 11 11 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 15 15 1 1 1 7 7 7 3 3 6 6 4 4 5 5 2 2 9 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 8 8 11 11 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 5 9 7 13 9 12 20 21 22 1 9 1 9 8 15 8 15 4 12 4 12 3 11 3 11 1 13 1 13 17 18 19 17 18 19 2 12 2 12 11 16 11 16 10 16 10 0.01 179.8197 -0.0005 179.9714 1.1902 -178.9772 -61.6862 179.1337 59.9983 -0.0154 -179.8185 179.9591 0.1561 0.0147 -179.9901 -179.9556 0.0396 179.8882 -0.0341 -0.1446 179.9331 -0.096 179.9944 179.6812 -0.2284 -0.0087 -179.9738 179.9961 0.031 179.8588 -59.9119 59.6129 -0.1779 120.0514 -120.4238 0.1127 -179.7098 -179.9759 0.2016 -179.9017 0.0305 0.0198 179.9521 -179.9448 0.1242 -0.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898438 0.000000 2.865484 2.794428 0.000000 4.613422 4.758310 5.413645 0.000000 2.255903 4.228210 3.621586 2.357633 0.000000 1.354380 3.715741 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1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85926 0.95964 0.87226 1.02014 1.23260 1.20695 0.13390 0.32572 0.42425 1.13223 0.85949 0.93888 0.89736 1.03267 1.35216 1.08499 0.20812 0.43341 0.29159 1.13250 0.85914 0.97947 0.85334 1.34977 1.09246 0.93908 0.40390 0.19816 0.32683 1.13249 0.85916 0.97842 0.84753 1.35233 1.09313 0.93941 0.42434 0.19397 0.33302 1.17424 0.81379 0.75980 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-19.0095 -0.1039 4.4952 -6.1715 2.4498 31.4691 13.1630 -7.5087 6.7353 2.2252 25.3980 -1.9178 2.0734 1.0379 -5.8328 -2151.7975 -1177.7672 -142.8348 -3.4413 -59.6596 15.6419 4.6550 15.1425 -5.1710 -545.7237 -444.0411 -178.4433 15.0132 1.3699 1.6487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.031398 0.000000 2.961068 2.951074 0.000000 4.707361 4.756740 5.560273 0.000000 2.289838 4.253225 3.706857 2.418377 0.000000 1.404343 3.769660 2.416454 3.666941 1.394574 0.000000 2.298284 5.664131 4.681328 3.128333 1.434638 2.279444 0.000000 1.414760 6.015706 4.318665 4.432434 2.273470 2.255480 1.395748 0.000000 2.520746 2.541914 1.271526 4.288763 2.543897 1.454192 3.696505 3.659856 0.000000 3.695665 3.731934 4.284289 1.276014 1.487346 2.500502 2.672723 3.742077 3.012794 0.000000 3.819696 1.378574 2.466736 3.676840 2.876501 2.477526 4.285656 4.689069 1.530776 2.515330 0.000000 4.216444 2.346016 3.712007 2.411346 2.496620 2.821278 3.897780 4.694626 2.552623 1.468511 1.385003 0.000000 2.467607 7.411563 5.394238 5.785317 3.753319 3.646608 2.657328 1.490529 4.959870 5.203277 6.118661 6.184552 0.000000 5.483405 1.483538 2.765055 6.151567 5.276647 4.456469 6.604107 6.680035 3.020364 5.040157 2.531283 3.752109 7.948364 0.000000 3.349654 6.483932 5.745183 3.097302 2.256628 3.331047 1.087211 2.223537 4.708731 3.089672 5.115467 4.490135 3.087923 7.532031 0.000000 5.309172 2.541516 4.603384 2.662547 3.486297 3.915326 4.827691 5.732720 3.540213 2.196607 2.142528 1.094084 7.222568 4.024488 5.281285 0.000000 3.394889 8.142170 6.355610 5.861376 4.171239 4.390219 2.838105 2.135372 5.788821 5.509789 6.801499 6.666766 1.101386 8.806779 2.859374 7.643664 0.000000 2.773106 7.704414 5.504213 6.416977 4.318915 4.031613 3.359212 2.152645 5.222936 5.769896 6.467716 6.652161 1.105291 8.123033 3.837539 7.704219 1.790820 0.000000 2.770922 7.702163 5.498517 6.419255 4.319578 4.030668 3.360879 2.152582 5.220037 5.770727 6.466279 6.651838 1.105248 8.124657 3.840396 7.704284 1.790948 1.780775 0.000000 5.312498 2.141440 2.528995 6.479525 5.377561 4.430445 6.624189 6.566058 3.017909 5.321231 2.880363 4.157154 7.754452 1.101089 7.592491 4.553936 8.655652 7.982576 7.782209 0.000000 6.563360 2.038897 3.862160 6.778058 6.195026 5.484845 7.565932 7.727362 4.073451 5.770292 3.345661 4.374123 9.023553 1.100385 8.447984 4.388542 9.860080 9.206443 9.209114 1.816134 0.000000 5.302090 2.141508 2.537959 6.458966 5.360590 4.417659 6.607076 6.552246 3.011716 5.302795 2.869884 4.141532 7.741906 1.101289 7.573775 4.538481 8.641677 7.768441 7.973909 1.795211 1.815916 0.000000 1.1499017 0.5100518 0.3549310 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= 151 151 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4623 LenP2D= 16039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -685.590006149431 -685.662757738782 -0.072751589351 -685.766561261550 -0.103803522767 -683.969376346235 1.797184915314 -685.609053163132 -1.639676816896 -685.787889486413 -0.178836323281 -685.744620169686 0.043269316726 -685.838283576752 -0.093663407065 -685.840900056182 -0.002616479430 -685.841185887463 -0.000285831282 -685.841213309465 -0.000027422002 -685.841271830603 -0.000058521138 -685.841270869750 0.000000960853 -685.841272043120 -0.000001173371 -685.841272130130 -0.000000087009 -685.841272150309 -0.000000020179 -685.841272157468 -0.000000007159 -685.841272157822 -0.000000000354 -685.841272157837 -0.000000000015 -685.841272157832 0.000000000005 -685.841272158 20 6.839955610748e+02 -3.324811089000e+03 1.094583309305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.49070347e-01 -5.41206268e-02 8.05795782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000915741 0.027453910 -0.001096564 0.005284156 -0.000627890 -0.027496094 -0.012903842 0.063396076 -0.002191024 0.011052875 -0.064273614 0.003612755 0.011047392 0.001187899 0.001020819 -0.026297583 -0.002075204 -0.002161781 0.013291346 -0.011880454 0.001544785 0.034145533 -0.010992022 0.002876318 -0.005910610 -0.031880857 0.000071949 -0.030773392 0.047356398 -0.005824098 0.008920762 -0.002509819 -0.004266093 0.003961663 -0.024963581 0.000340777 0.008268215 -0.000211727 0.000686793 -0.023244550 0.011363422 0.024778401 0.001813766 -0.003531621 0.000241181 -0.005075545 -0.004792206 -0.000599723 0.002402399 -0.003667225 0.000305179 0.002479144 0.005404629 -0.004568278 0.001809769 0.005728727 0.004475890 0.000929935 -0.007022368 0.005703904 -0.004193808 0.001868820 -0.002807656 0.003908118 0.004668708 0.005352562 0.064273614 0.017047727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.868845665091 -685.868871427255 -0.000025762164 -685.868871394512 0.000000032743 -685.868871638249 -0.000000243738 -685.868871744056 -0.000000105807 -685.868871756361 -0.000000012305 -685.868871756892 -0.000000000531 -685.868871757163 -0.000000000271 -685.868871757252 -0.000000000088 -685.868871757254 -0.000000000002 -685.868871757 10 6.828023126960e+02 -3.287825774387e+03 1.077040963577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.857485 -18.821962 -18.781936 -18.762525 -10.023396 -10.004945 -10.002684 -9.999193 -9.985128 -9.958888 -9.945635 -9.935796 -9.927015 -9.921326 -1.048248 -0.999550 -0.968653 -0.950877 -0.790784 -0.757121 -0.731717 -0.677640 -0.662408 -0.624372 -0.586157 -0.549058 -0.536280 -0.492472 -0.478860 -0.454364 -0.444060 -0.425837 -0.425595 -0.407340 -0.396717 -0.394834 -0.385560 -0.379476 -0.371252 -0.365143 -0.361787 -0.357076 -0.340304 -0.321692 -0.310887 -0.274602 -0.239849 -0.229530 -0.217810 -0.214250 -0.153844 -0.062731 -0.032951 -0.007132 0.017329 0.047450 0.073820 0.089421 0.093204 0.106679 0.115093 0.120627 0.140234 0.150544 0.153241 0.156907 0.163425 0.170859 0.176640 0.189709 0.205675 0.212327 0.215229 0.224321 0.233502 0.250942 0.254621 0.261419 0.282097 0.293466 0.308098 0.308915 0.313075 0.320829 0.323687 0.337602 0.351303 0.353521 0.360381 0.382055 0.384616 0.386282 0.389915 0.423914 0.427239 0.439800 0.451780 0.459291 0.484771 0.496703 0.508664 0.534321 0.542235 0.579241 0.590571 0.618816 0.673524 0.680131 0.705024 0.715498 0.748103 0.755117 0.773310 0.778626 0.793264 0.816325 0.831934 0.844869 0.855896 0.871655 0.902426 0.919987 0.963237 0.982633 1.002150 1.041185 1.048728 1.056089 1.067381 1.076191 1.083591 1.122320 1.146250 1.169747 1.232783 1.261132 1.302105 1.352619 1.651288 1.662006 1.749760 1.778845 22.239657 22.414554 22.487195 22.517485 22.539676 22.564688 22.604888 22.655839 22.695566 22.740618 41.482912 41.521926 41.531550 41.561363 29.115404 29.116244 29.116861 29.117318 15.955050 15.956519 15.955794 15.956938 15.951597 15.958375 15.951541 15.953637 15.955474 15.952859 2.474160 2.523606 2.708551 2.618464 1.748105 1.761086 1.686108 1.575803 1.822898 1.800289 1.686417 1.737283 1.671217 1.499860 1.751841 1.643400 1.278677 1.296481 1.669769 1.607962 1.427080 1.099133 1.355341 2.013003 1.839878 1.496876 1.560875 1.798811 2.244131 1.754281 2.242864 1.748163 1.656028 2.410342 1.754030 2.424733 2.096078 1.898717 1.871269 1.878723 2.188110 2.154459 1.163188 1.529615 2.128649 1.303542 1.990573 1.367989 1.874558 1.146526 0.958809 1.765829 1.554227 1.144824 2.126235 1.803429 1.639870 1.412792 1.210252 1.344627 1.308580 1.801058 1.280244 2.241453 1.962894 1.887969 1.361206 2.207473 1.316980 2.125002 1.991634 1.866230 2.595352 1.423505 1.627559 2.363441 2.297986 1.425598 1.748951 1.480299 2.051312 2.217946 1.474724 2.782721 2.769784 1.950929 2.415990 1.533383 3.268131 2.346273 2.195174 2.963708 2.334507 2.670000 2.205479 2.172613 2.644536 2.706844 2.637114 2.516888 2.507885 2.487326 2.674353 2.550437 2.994461 2.678208 2.670371 2.758964 2.670351 2.900070 2.975535 2.527666 2.762698 2.520914 2.820148 2.726761 2.871048 3.001496 2.965090 3.053620 2.902961 2.578857 2.861026 2.850893 5.169175 5.269118 5.358988 5.427174 57.416091 57.411140 57.392736 57.397368 57.413910 57.398756 57.388778 57.397299 57.391758 57.385382 105.844628 105.844265 105.841512 105.839156 6.828023126960D+02 PT2293.700S 2017-08-31T14:20:35.000+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 O O O O C C C C C C C C C C H H H H H H H H -0.167030 -0.230909 -0.134637 -0.153796 0.226469 0.131311 -0.471235 0.349428 -0.062936 -0.020818 0.329722 -0.492493 -0.784971 -0.546305 0.293765 0.277619 0.246856 0.256774 0.255349 0.218518 0.242865 0.236455 0.00000 -10.00494 -10.00268 -9.99919 -9.98513 -9.95889 -9.94564 -9.93580 -9.92702 -9.92133 -1.04825 -0.99955 -0.96865 -0.95088 -0.79078 -0.75712 -0.73172 -0.67764 -0.66241 -0.62437 -0.58616 -0.54906 -0.53628 -0.49247 -0.47886 -0.45436 -0.44406 -0.42584 -0.42560 -0.40734 -0.39672 -0.39483 -0.38556 -0.37948 -0.37125 -0.36514 -0.36179 -0.35708 -0.34030 -0.32169 -0.31089 -0.27460 -0.23985 -0.22953 -0.21781 -0.21425 -0.15384 -0.06273 -0.03295 -0.00713 0.01733 0.04745 0.07382 0.08942 0.09320 0.10668 0.11509 0.12063 0.14023 0.15054 0.15324 0.15691 0.16343 0.17086 0.17664 0.18971 0.20567 0.21233 0.21523 0.22432 0.23350 0.25094 0.25462 0.26142 0.28210 0.29347 0.30810 0.30892 0.31308 0.32083 0.32369 0.33760 0.35130 0.35352 0.36038 0.38205 0.38462 0.38628 0.38991 0.42391 0.42724 0.43980 0.45178 0.45929 0.48477 0.49670 0.50866 0.53432 0.54224 0.57924 0.59057 0.61882 0.67352 0.68013 0.70502 0.71550 0.74810 0.75512 0.77331 0.77863 0.79326 0.81633 0.83193 0.84487 0.85590 0.87166 0.90243 0.91999 0.96324 0.98263 1.00215 1.04118 1.04873 1.05609 1.06738 1.07619 1.08359 1.12232 1.14625 1.16975 1.23278 1.26113 1.30211 1.35262 1.65129 1.66201 1.74976 1.77884 22.23966 22.41455 22.48720 22.51749 22.53968 22.56469 22.60489 22.65584 22.69557 22.74062 41.48291 41.52193 41.53155 41.56136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85920 0.96145 0.89835 0.99034 1.20907 1.21149 0.16906 0.35128 0.43486 1.13230 0.85940 0.94459 0.89436 1.04097 1.12960 1.26299 0.23151 0.30574 0.44910 1.13257 0.85909 0.97915 0.87817 1.33236 1.06192 0.95927 0.40458 0.23825 0.34462 1.13257 0.85910 0.98030 0.86909 1.33199 1.06681 0.94922 0.43464 0.23636 0.34256 1.17434 0.81384 0.75939 0.43324 0.91692 0.90897 0.79354 -0.08856 -0.15332 0.20843 1.17431 0.81379 0.76060 0.37570 0.83577 0.85889 0.88043 -0.04033 -0.00409 0.20499 1.17431 0.81408 0.74714 0.55523 0.91027 0.92262 0.80855 0.12502 0.15370 0.23464 1.17455 0.81398 0.78219 0.32778 0.81291 0.86710 0.80767 -0.12759 -0.00685 0.19596 1.17453 0.81378 0.78510 0.35964 0.91774 0.85696 0.73066 0.15292 0.07144 0.17735 1.17455 0.81381 0.78631 0.35270 0.92395 0.85442 0.71947 0.11174 0.07144 0.17547 1.17453 0.81388 0.77875 0.35601 0.76518 0.94393 0.79252 -0.03132 -0.10578 0.18748 1.17431 0.81403 0.74664 0.57814 0.91511 0.91274 0.80830 0.18473 0.13082 0.24038 1.17414 0.81436 0.72404 0.72221 0.87609 0.93346 0.94362 0.16083 0.20672 0.21925 1.17439 0.81427 0.75459 0.68611 0.90412 0.74736 0.96903 0.16369 0.08272 0.19843 0.50703 0.20032 0.50418 0.21623 0.50640 0.24907 0.50356 0.24132 0.50358 0.24124 0.51004 0.24158 0.51338 0.25432 0.51013 0.24299 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 O O O O C C C C C C C C C C H H H H H H H H -0.217524 -0.250578 -0.189978 -0.202635 0.233212 0.139935 -0.445567 0.352294 -0.040124 0.016143 0.324829 -0.505205 -0.774725 -0.494714 0.292643 0.279596 0.244532 0.255120 0.255181 0.248386 0.232302 0.246878 0.00000 5.67584384e-01 9.17111002e-01 1.70941251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4427 2.3311 0.4345 2.7756 -55.2624 -96.6403 -80.5403 -0.4481 -1.1360 -3.6650 22.2186 -19.1593 -3.0593 -0.4481 -1.1360 -3.6650 23.6232 62.2501 -34.0269 -4.8648 37.5589 -3.3618 -3.4784 13.6592 -9.2526 -1.9687 -2166.9164 -1267.4797 -163.2058 -61.3666 37.2507 39.3017 -162.1689 73.1627 -107.4338 -553.2037 -461.6702 -210.9078 -12.3902 29.5821 0.4360 0 -685.8688718 6.586E-9 3.395E-5 16.5190014,-14.2444905,-2.2745108,-0.3331213,-0.8445704,-2.7248379 C01 [X(C10H8O4)] 0.5675844 0.917111 0.1709413 @ 0.000026053 0.000016996 0.000013297 0.000033931 -0.000049612 -0.000008605 0.000028933 -0.000107400 -0.000040729 0.000005686 -0.000007202 0.000017875 -0.000105683 0.000002289 -0.000004074 -0.000058498 -0.000046997 0.000059257 0.000013481 0.000010362 -0.000004697 0.000005675 -0.000026626 -0.000034556 0.000040547 0.000096983 0.000033186 0.000082013 0.000053321 -0.000050629 -0.000009344 0.000040845 -0.000003982 -0.000045351 -0.000015482 0.000009210 -0.000014539 0.000002944 -0.000000352 -0.000002387 0.000055914 -0.000021443 -0.000005477 0.000003447 -0.000003078 0.000017258 -0.000001612 0.000000414 0.000003043 0.000011789 0.000005201 0.000004829 -0.000010218 0.000001677 -0.000002080 -0.000008676 -0.000007014 -0.000006853 -0.000009044 0.000000710 -0.000003316 -0.000003416 0.000010085 -0.000007921 -0.000008608 0.000028249 184.10459999999995 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000156280 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15705.inp" -scrdir="/scratch/" chk=000156280-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 000156280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000048 0.033733 0.008474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.1136127245 156 368 156 50 50 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 22 22 22 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.031398 0.000000 2.961068 2.951075 0.000000 4.707361 4.756740 5.560274 0.000000 2.289838 4.253225 3.706857 2.418376 0.000000 1.404343 3.769661 2.416453 3.666941 1.394575 0.000000 2.298284 5.664132 4.681328 3.128334 1.434639 2.279445 0.000000 1.414759 6.015706 4.318665 4.432434 2.273471 2.255479 1.395748 0.000000 2.520746 2.541914 1.271527 4.288763 2.543897 1.454192 3.696505 3.659856 0.000000 3.695665 3.731933 4.284289 1.276015 1.487345 2.500502 2.672724 3.742077 3.012793 0.000000 3.819697 1.378574 2.466736 3.676840 2.876502 2.477526 4.285657 4.689069 1.530776 2.515329 0.000000 4.216443 2.346017 3.712007 2.411346 2.496619 2.821277 3.897780 4.694625 2.552622 1.468511 1.385003 0.000000 2.467608 7.411564 5.394238 5.785317 3.753319 3.646608 2.657328 1.490530 4.959870 5.203277 6.118662 6.184552 0.000000 5.483404 1.483538 2.765056 6.151567 5.276647 4.456469 6.604107 6.680035 3.020363 5.040156 2.531282 3.752109 7.948365 0.000000 3.349654 6.483932 5.745182 3.097302 2.256628 3.331048 1.087211 2.223537 4.708731 3.089672 5.115467 4.490135 3.087922 7.532030 0.000000 5.309171 2.541516 4.603385 2.662547 3.486296 3.915326 4.827691 5.732720 3.540213 2.196606 2.142528 1.094084 7.222568 4.024488 5.281285 0.000000 3.394889 8.142170 6.355609 5.861376 4.171239 4.390219 2.838105 2.135372 5.788821 5.509789 6.801499 6.666766 1.101385 8.806779 2.859374 7.643664 0.000000 2.773107 7.704415 5.504213 6.416977 4.318915 4.031614 3.359212 2.152645 5.222936 5.769896 6.467717 6.652161 1.105291 8.123033 3.837538 7.704219 1.790819 0.000000 2.770922 7.702163 5.498517 6.419255 4.319578 4.030668 3.360879 2.152582 5.220037 5.770727 6.466279 6.651838 1.105248 8.124657 3.840396 7.704284 1.790948 1.780775 0.000000 5.312498 2.141440 2.528995 6.479526 5.377561 4.430445 6.624190 6.566058 3.017909 5.321230 2.880363 4.157154 7.754452 1.101089 7.592491 4.553936 8.655652 7.982576 7.782209 0.000000 6.563361 2.038897 3.862160 6.778058 6.195026 5.484845 7.565933 7.727361 4.073451 5.770292 3.345661 4.374123 9.023553 1.100386 8.447985 4.388543 9.860080 9.206444 9.209114 1.816134 0.000000 5.302090 2.141508 2.537959 6.458966 5.360590 4.417659 6.607076 6.552246 3.011716 5.302794 2.869884 4.141532 7.741907 1.101290 7.573775 4.538482 8.641676 7.768442 7.973908 1.795211 1.815917 0.000000 C10H8O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,7,12,8,5,10,11,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s3s6;s4s5;s2s9;s10s11;s8;s2;s7;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1499017 0.5100518 0.3549309 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= 5050 NPrTT= 26424 LenC2= 4623 LenP2D= 16039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -685.600996314130 -685.565850567739 0.035145746391 -685.305543584233 0.260306983506 -685.472959773233 -0.167416189000 -685.831600652232 -0.358640878999 -685.823729545137 0.007871107095 -685.847483024661 -0.023753479524 -685.868574596031 -0.021091571371 -685.868710151845 -0.000135555814 -685.868833966979 -0.000123815134 -685.868840345282 -0.000006378303 -685.868884275248 -0.000043929966 -685.868882628190 0.000001647058 -685.868884566120 -0.000001937930 -685.868884519630 0.000000046490 -685.868884619825 -0.000000100195 -685.868884629559 -0.000000009734 -685.868884630569 -0.000000001010 -685.868884630610 -0.000000000041 -685.868884630623 -0.000000000013 -685.868884630613 0.000000000011 -685.868884631 21 6.828021330302e+02 -3.287825177632e+03 1.077040547247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929951. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 6.68D+02 2.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 3.05D+02 3.00D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 1.25D+00 1.24D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 6.31D-04 2.97D-03. 55 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 1.65D-07 5.85D-05. 12 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 2.52D-11 6.68D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 5.00D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.850 18.031 149.262 0.070 0.049 56.738 382.487 151.280 485.747 0.550 0.590 86.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.500S 2017-08-31T14:24:30.000+02:00 -18.85749 -18.82197 -18.78194 -18.76253 -10.02340 -10.00496 -10.00269 -9.99920 -9.98514 -9.95889 -9.94564 -9.93580 -9.92701 -9.92134 -1.04825 -0.99956 -0.96866 -0.95088 -0.79079 -0.75712 -0.73172 -0.67764 -0.66241 -0.62437 -0.58616 -0.54906 -0.53628 -0.49248 -0.47886 -0.45437 -0.44406 -0.42584 -0.42560 -0.40734 -0.39672 -0.39484 -0.38556 -0.37948 -0.37125 -0.36515 -0.36179 -0.35708 -0.34031 -0.32169 -0.31089 -0.27461 -0.23986 -0.22954 -0.21781 -0.21425 -0.15385 -0.06274 -0.03295 -0.00714 0.01731 0.04744 0.07381 0.08941 0.09320 0.10666 0.11509 0.12064 0.14023 0.15054 0.15326 0.15691 0.16343 0.17086 0.17663 0.18971 0.20567 0.21230 0.21518 0.22432 0.23353 0.25095 0.25457 0.26141 0.28209 0.29344 0.30810 0.30891 0.31309 0.32081 0.32371 0.33755 0.35129 0.35354 0.36034 0.38203 0.38461 0.38627 0.38992 0.42390 0.42720 0.43978 0.45176 0.45927 0.48476 0.49671 0.50866 0.53437 0.54223 0.57926 0.59058 0.61880 0.67353 0.68012 0.70503 0.71548 0.74811 0.75512 0.77333 0.77863 0.79326 0.81629 0.83195 0.84487 0.85589 0.87165 0.90241 0.91997 0.96325 0.98260 1.00213 1.04120 1.04871 1.05609 1.06739 1.07618 1.08355 1.12240 1.14625 1.16973 1.23276 1.26113 1.30209 1.35261 1.65129 1.66201 1.74975 1.77886 22.23965 22.41455 22.48719 22.51748 22.53967 22.56468 22.60489 22.65583 22.69556 22.74061 41.48291 41.52192 41.53154 41.56136 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 O O O O C C C C C C C C C C H H H H H H H H -0.217510 -0.250561 -0.189979 -0.202651 0.233064 0.139970 -0.445637 0.352344 -0.039947 0.016213 0.324669 -0.505270 -0.774742 -0.494645 0.292699 0.279617 0.244534 0.255114 0.255177 0.248376 0.232290 0.246874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.217510 -0.250561 -0.189979 -0.202651 0.233064 0.139970 -0.152937 0.352344 -0.039947 0.016213 0.324669 -0.225652 -0.019917 0.232894 0.00000 5.40246783e-01 -9.48760777e-01 1.59252420e-02 1.85849676e+02 1.80309570e+01 1.49262077e+02 7.04369161e-02 4.89415347e-02 5.67381920e+01 -6.8148 -0.5597 -0.0008 -0.0007 0.0005 8.7652 35.1734 75.6811 96.2840 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 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 35.0629 75.6807 96.2837 118.7085 161.6949 165.4528 172.5252 211.2062 242.9862 290.3267 321.6661 339.8681 365.8973 404.2126 428.6681 487.7523 514.5984 591.0502 609.0075 635.3025 711.1881 724.1051 730.2880 784.6892 852.9269 860.7056 880.7732 907.6671 975.1256 991.7698 1025.9414 1045.4242 1100.7193 1130.3554 1139.5549 1188.5469 1213.6901 1247.1034 1281.4852 1330.9265 1405.6843 1437.8863 1440.6200 1449.8072 1452.2650 1453.7606 1466.7774 1506.7188 1538.9752 1556.2940 1565.9968 1613.1674 2990.7845 3010.7660 3069.1114 3113.7699 3124.7492 3137.7909 3174.8997 3241.4907 3.6344 5.2588 1.0547 5.9688 4.9843 3.7828 3.2878 1.2733 4.7017 4.6965 8.9159 4.2102 6.7862 4.9970 6.1309 9.6055 7.6794 6.4657 4.2068 5.7599 4.3151 5.5953 5.5511 4.7154 7.5326 1.3333 1.7099 6.7870 3.5474 1.9300 6.9495 1.4920 1.2382 1.6042 1.4454 3.2999 3.0560 6.0278 2.7563 5.0808 1.2372 1.1865 3.6777 1.0762 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