Gaussian 09 GINC-KIMIK2195 CBGUSER 000008882 EM64L-G09RevD.01 17-Apr-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 60.0535 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-129921.inp" -scrdir="/scratch/" chk=000008882.chk nprocshared=24 mem=100GB #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 000008882 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 3 4 4 5 2 3 6 7 4 8 9 5 10 11 5 12 13 1.5286 1.5283 1.0979 1.0948 1.4913 1.0939 1.0948 1.4913 1.0948 1.0938 1.3359 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 8 1 1 1 5 5 10 2 2 5 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 3 6 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 5 12 12 4 13 13 106.2348 109.6687 112.099 109.6797 112.101 107.0598 102.8565 111.1319 111.5902 111.8916 110.3411 108.9576 102.8618 111.5967 111.1334 110.3395 111.8835 108.9544 111.8338 123.8476 124.2912 111.8308 123.8491 124.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 1 1 8 8 9 9 1 1 10 10 11 11 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 4 8 9 4 8 9 4 8 9 5 10 11 5 10 11 5 10 11 5 12 5 12 5 12 4 13 4 13 4 13 3 13 3 13 -19.9796 -139.8622 98.2996 98.4815 -21.4011 -143.2393 -142.7429 97.3745 -24.4637 19.9819 -98.3015 139.8587 -98.4719 143.2447 21.4049 142.7439 24.4605 -97.3793 12.7595 -169.0761 132.1154 -49.7202 -106.3934 71.771 -12.7677 169.0712 106.3949 -71.7662 -132.1245 49.7144 0.0038 178.1553 -178.1509 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5382 LenC2= 1082 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.01164 0.01419 0.01919 0.03480 0.03489 0.04691 0.05037 0.05930 0.06083 0.07208 0.07648 0.08272 0.08295 0.09611 0.11180 0.14256 0.15980 0.21531 0.21610 0.28628 0.29253 0.31651 0.33118 0.33702 0.34096 0.34264 0.34334 0.34371 0.34750 0.35963 0.36090 0.56747 RFO step: Lambda=-2.21786993D-06. 1 2 3 0.00153090 0.00000212 0.00000000 0.00000241 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.95652 2.95633 2.08947 2.08709 2.88078 2.09090 2.09716 2.88054 2.09719 2.09094 2.56885 2.07052 2.07051 1.84693 1.90829 1.96317 1.90831 1.96295 1.87373 1.80164 1.95771 1.95023 1.96754 1.92729 1.86141 1.80170 1.95041 1.95805 1.92720 1.96726 1.86123 1.95275 2.14786 2.18197 1.95289 2.14791 2.18177 -0.33025 -2.45305 1.74083 1.72327 -0.39952 -2.48883 -2.48003 1.68036 -0.40894 0.33028 -1.74080 2.45296 -1.72323 2.48887 0.39945 2.48020 0.40911 -1.68031 0.21231 -2.96510 2.32847 -0.84894 -1.87465 1.23113 -0.21240 2.96509 1.87475 -1.23094 -2.32885 0.84864 0.00004 3.10491 -3.10490 -0.00003 -0.00001 0.00000 -0.00016 -0.00021 -0.00018 0.00006 0.00012 -0.00019 0.00013 0.00006 -0.00034 -0.00006 -0.00006 -0.00010 0.00000 0.00001 0.00000 0.00001 0.00008 0.00000 0.00005 0.00005 0.00002 -0.00001 -0.00010 0.00000 0.00005 0.00005 -0.00001 0.00002 -0.00010 0.00005 -0.00033 0.00028 0.00006 -0.00033 0.00028 0.00002 -0.00002 0.00004 -0.00003 -0.00007 -0.00002 0.00007 0.00003 0.00009 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00008 -0.00007 -0.00009 -0.00003 0.00000 0.00000 0.00007 0.00006 -0.00005 -0.00006 0.00000 0.00000 0.00005 0.00006 -0.00007 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00067 -0.00067 0.00024 -0.00006 -0.00052 0.00042 0.00062 -0.00054 0.00062 0.00042 -0.00139 0.00017 0.00017 -0.00052 -0.00038 -0.00074 -0.00039 -0.00078 0.00274 0.00043 0.00011 -0.00018 0.00046 0.00012 -0.00088 0.00042 -0.00019 0.00012 0.00013 0.00047 -0.00089 -0.00005 -0.00108 0.00112 -0.00003 -0.00109 0.00110 0.00064 -0.00023 0.00095 -0.00029 -0.00117 0.00001 0.00242 0.00154 0.00272 -0.00065 -0.00096 0.00024 0.00027 -0.00003 0.00117 -0.00240 -0.00271 -0.00151 -0.00032 -0.00070 0.00032 -0.00006 -0.00041 -0.00079 0.00035 0.00072 0.00043 0.00079 -0.00031 0.00006 -0.00002 -0.00044 0.00043 0.00000 0.00075 0.00080 -0.00080 -0.00072 -0.00024 -0.00010 -0.00002 -0.00027 -0.00002 -0.00010 0.00039 -0.00032 -0.00031 -0.00025 0.00013 0.00003 0.00015 0.00001 -0.00005 0.00031 0.00066 0.00056 -0.00004 -0.00020 -0.00123 0.00032 0.00057 0.00066 -0.00018 -0.00005 -0.00124 0.00012 -0.00160 0.00149 0.00010 -0.00159 0.00150 0.00148 0.00098 0.00170 0.00158 0.00108 0.00180 0.00162 0.00112 0.00184 -0.00146 -0.00170 -0.00097 -0.00155 -0.00180 -0.00107 -0.00159 -0.00184 -0.00111 -0.00090 -0.00058 0.00007 0.00040 -0.00164 -0.00132 0.00085 0.00058 0.00161 0.00134 -0.00012 -0.00038 0.00004 0.00023 -0.00022 -0.00002 0.00008 0.00013 -0.00056 -0.00077 -0.00076 0.00032 0.00059 -0.00081 0.00060 0.00032 -0.00100 -0.00015 -0.00014 -0.00077 -0.00025 -0.00072 -0.00025 -0.00077 0.00269 0.00074 0.00077 0.00038 0.00042 -0.00008 -0.00211 0.00074 0.00038 0.00078 -0.00005 0.00042 -0.00213 0.00007 -0.00269 0.00261 0.00008 -0.00268 0.00260 0.00212 0.00075 0.00265 0.00129 -0.00008 0.00182 0.00404 0.00267 0.00456 -0.00211 -0.00266 -0.00073 -0.00128 -0.00183 0.00010 -0.00399 -0.00454 -0.00261 -0.00123 -0.00128 0.00039 0.00034 -0.00205 -0.00211 0.00120 0.00130 0.00204 0.00214 -0.00042 -0.00033 0.00002 -0.00021 0.00021 -0.00002 2.95660 2.95646 2.08891 2.08631 2.88002 2.09122 2.09775 2.87974 2.09779 2.09126 2.56785 2.07037 2.07038 1.84616 1.90804 1.96246 1.90806 1.96217 1.87641 1.80238 1.95849 1.95062 1.96795 1.92722 1.85931 1.80243 1.95079 1.95882 1.92714 1.96768 1.85910 1.95281 2.14517 2.18459 1.95297 2.14523 2.18437 -0.32813 -2.45230 1.74348 1.72456 -0.39961 -2.48701 -2.47599 1.68303 -0.40438 0.32818 -1.74346 2.45223 -1.72451 2.48704 0.39955 2.47621 0.40457 -1.68292 0.21108 -2.96638 2.32887 -0.84860 -1.87670 1.22902 -0.21120 2.96639 1.87679 -1.22881 -2.32928 0.84831 0.00007 3.10470 -3.10469 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000106 0.005248 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.691662e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 3 4 4 5 2 3 6 7 4 8 9 5 10 11 5 12 13 1.5645 1.5644 1.1057 1.1044 1.5244 1.1065 1.1098 1.5243 1.1098 1.1065 1.3594 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 6 1 1 1 4 4 8 1 1 1 5 5 10 2 2 5 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 3 6 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 5 12 12 4 13 13 105.8214 109.3371 112.4815 109.3382 112.4686 107.3567 103.2264 112.1686 111.7402 112.7315 110.4257 106.6511 103.2296 111.7502 112.1879 110.4201 112.7157 106.6403 111.8841 123.0631 125.018 111.8924 123.0662 125.0064 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003 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 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 1 1 8 8 9 9 1 1 10 10 11 11 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 8 9 4 8 9 4 8 9 5 10 11 5 10 11 5 10 11 5 12 5 12 5 12 4 13 4 13 4 13 3 13 3 -18.9222 -140.5496 99.7421 98.7363 -22.8911 -142.5994 -142.095 96.2776 -23.4307 18.9239 -99.7406 140.5445 -98.7339 142.6017 22.8867 142.1049 23.4404 -96.2745 12.1647 -169.8875 133.4116 -48.6406 -107.4094 70.5384 -12.1696 169.8873 107.4153 -70.5278 -133.4335 48.6234 0.0026 177.8981 -177.8974 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; 0.000000 1.528569 0.000000 1.528331 2.445112 0.000000 2.361104 1.491264 2.343164 0.000000 2.361043 2.343162 1.491315 1.335918 0.000000 1.097856 2.161360 2.161292 2.932295 2.932272 0.000000 1.094835 2.189606 2.189421 3.264001 3.263971 1.763291 0.000000 2.176862 1.093885 3.317682 2.153345 3.161796 2.323998 2.790546 0.000000 2.183271 1.094800 3.030551 2.134828 2.986762 3.014231 2.382540 1.781372 0.000000 2.183134 3.030620 1.094789 2.986750 2.134845 3.014228 2.382439 4.034569 3.266056 0.000000 2.176629 3.317662 1.093829 3.161727 2.153248 2.323973 2.790382 4.012259 4.034481 1.781282 0.000000 3.401698 2.277187 3.380633 1.080311 2.139615 3.885897 4.278766 2.629046 2.720471 3.967351 4.141924 0.000000 3.401501 3.380518 2.277154 2.139532 1.080198 3.885751 4.278606 4.141887 3.967274 2.720402 2.628864 2.553169 0.000000 7.4718171 7.3436028 4.0261997 -0.76855 -0.63563 -0.63519 -0.50692 -0.46694 -0.44421 -0.41870 -0.35270 -0.32454 -0.30265 -0.30056 -0.29521 -0.29172 -0.20068 -0.00248 0.10692 0.12024 0.12146 0.13930 0.14463 0.14874 0.17844 0.18314 0.22297 0.23148 0.26003 0.26293 0.29149 0.29276 0.29750 0.30748 0.31478 0.34095 0.37568 0.39402 0.39729 0.42069 0.44332 0.48152 0.49494 0.50289 0.58351 0.67066 0.70605 0.89816 0.91132 0.95756 0.99050 0.99168 1.05541 1.13744 1.15658 1.18625 1.21984 1.35383 1.37262 22.38868 22.56116 22.61175 22.68494 22.73189 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 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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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.17427 0.81427 0.72818 0.59339 0.84474 0.90369 0.92683 0.06370 0.15752 0.24659 1.17424 0.81426 0.73168 0.59961 0.90559 0.86400 0.92689 0.13482 0.07270 0.22972 1.17424 0.81426 0.73169 0.59951 0.90788 0.86179 0.92691 0.13856 0.06892 0.22973 1.17445 0.81416 0.75982 0.46442 0.93452 0.90690 0.75981 0.06339 0.10095 0.24034 1.17445 0.81416 0.75983 0.46441 0.93128 0.91016 0.75981 0.05367 0.11075 0.24035 0.51925 0.25640 0.52019 0.25884 0.51846 0.26232 0.51701 0.26308 0.51701 0.26306 0.51848 0.26227 0.52158 0.24136 0.52163 0.24125 0.0097 0.2926 0.0817 0.3040 -30.0269 -30.5441 -32.0027 -0.0170 0.0053 0.1566 0.8310 0.3138 -1.1448 -0.0170 0.0053 0.1566 -0.3406 -8.1971 0.6658 -0.0407 -3.4720 -0.9004 0.0675 2.0540 -0.4220 0.0160 -222.8758 -211.6028 -55.3641 0.3745 -0.0381 -0.0126 2.9816 -0.0325 -0.9234 -70.4501 -43.7368 -47.4409 -0.3653 0.1215 -0.1233 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; 0.000000 1.564523 0.000000 1.564420 2.495946 0.000000 2.421371 1.524441 2.390961 0.000000 2.421246 2.390950 1.524317 1.359378 0.000000 1.105698 2.194520 2.194444 2.992818 2.992694 0.000000 1.104440 2.233603 2.233350 3.329979 3.329797 1.780719 0.000000 2.231224 1.106455 3.390920 2.202659 3.232188 2.383808 2.846214 0.000000 2.228346 1.109767 3.102142 2.176313 3.050663 3.056708 2.433829 1.777504 0.000000 2.228394 3.102245 1.109783 3.050663 2.176145 3.056757 2.433713 4.123105 3.362253 0.000000 2.231393 3.391083 1.106480 3.232174 2.202374 2.384058 2.846202 4.116524 4.123143 1.777412 0.000000 3.473836 2.312336 3.446429 1.095670 2.181231 3.961356 4.354107 2.673464 2.754269 4.047631 4.232943 0.000000 3.473719 3.446394 2.312255 2.181117 1.095669 3.961237 4.353902 4.232968 4.047624 2.754060 2.673075 2.616659 0.000000 7.1613615 7.0579122 3.8499326 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5382 LenC2= 1081 LenP2D= 4362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -194.880957769982 -194.922577049025 -0.041619279043 -195.021318571414 -0.098741522390 -195.021512194181 -0.000193622767 -195.021629227913 -0.000117033732 -195.021635960780 -0.000006732867 -195.021718678948 -0.000082718168 -195.021718655104 0.000000023844 -195.021718716487 -0.000000061382 -195.021718722714 -0.000000006227 -195.021718724399 -0.000000001686 -195.021718724402 -0.000000000003 -195.021718724405 -0.000000000002 -195.021718724 13 1.943339610245e+02 -7.976350044949e+02 2.356120377002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3365266. IVT= 33624 IEndB= 33624 NGot= 13421772800 MDV= 13419293811 LenX= 13419293811 LenY= 13419289014 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.82535861e-03 1.15123719e-01 3.21569172e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000511940 0.018767927 -0.001537021 -0.009939737 0.003342982 -0.002300970 0.010101824 0.002601044 -0.002289319 -0.013633243 -0.012068131 -0.001078982 0.012841780 -0.012719560 -0.001071899 0.000053353 0.001563442 -0.004603717 0.000198617 0.006020197 0.002731850 -0.008911876 0.002492999 -0.001487624 -0.006759478 0.002118989 0.006938633 0.006896224 0.001672500 0.006948293 0.009109063 0.001895489 -0.001511551 -0.007409117 -0.007577356 -0.000365801 0.006940650 -0.008110522 -0.000371892 0.018767927 0.007002349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -195.026424448254 -195.026433606992 -0.000009158739 -195.026433800768 -0.000000193776 -195.026434770172 -0.000000969404 -195.026434773794 -0.000000003622 -195.026434774341 -0.000000000546 -195.026434774374 -0.000000000033 -195.026434774373 0.000000000000 -195.026434774376 -0.000000000003 -195.026434774 9 1.939076552737e+02 -7.905171260495e+02 2.323217365336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3365266. IVT= 33624 IEndB= 33624 NGot= 13421772800 MDV= 13419293811 LenX= 13419293811 LenY= 13419289014 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= 2211 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 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 -9.890486 -9.890481 -9.890303 -9.889810 -9.888587 -0.752760 -0.629561 -0.628429 -0.506863 -0.466077 -0.436845 -0.408650 -0.345536 -0.325336 -0.299930 -0.299072 -0.293534 -0.292327 -0.200296 -0.008603 0.106116 0.112773 0.114023 0.133687 0.138723 0.142495 0.170099 0.178491 0.213271 0.229879 0.255717 0.258176 0.291337 0.292010 0.297937 0.304470 0.305419 0.343816 0.370540 0.391271 0.395623 0.411781 0.437100 0.445491 0.477893 0.493411 0.560820 0.659905 0.676738 0.891074 0.906039 0.957560 0.987247 0.995199 1.044575 1.114500 1.140387 1.168180 1.194147 1.340715 1.359655 22.384218 22.557558 22.608113 22.661203 22.704884 15.958588 15.959018 15.955994 15.957904 15.959078 1.384675 1.513392 1.425170 1.358712 1.321723 0.955416 0.862734 0.982928 1.313299 1.267029 1.291453 1.265173 1.082236 1.139303 1.321311 1.026440 1.067222 1.073625 1.070989 1.045758 1.135939 1.314292 1.182727 1.384177 1.089011 1.311904 1.236178 1.254224 1.197601 1.146714 1.325756 1.267042 1.325183 1.630620 1.126293 1.410239 1.375764 1.443323 3.124497 2.542768 1.326420 2.382138 2.334577 3.125054 3.019822 2.947189 2.984138 2.729924 3.153766 2.491370 2.586153 2.657012 2.549127 2.718068 2.701631 2.643634 57.405309 57.407492 57.413475 57.369940 57.386054 1.939076552737D+02 PT226.600S 2017-04-17T05:40:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.453193 -0.453507 -0.453499 -0.218759 -0.218865 0.224353 0.220970 0.219226 0.219919 0.219932 0.219247 0.237057 0.237119 0.00000 -0.75276 -0.62956 -0.62843 -0.50686 -0.46608 -0.43685 -0.40865 -0.34554 -0.32534 -0.29993 -0.29907 -0.29353 -0.29233 -0.20030 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0.08900 1.36774 -0.00136 -0.27045 0.57036 -0.23341 -1.14781 0.83243 0.17951 0.43046 -0.12911 -1.06018 -0.12448 0.95057 -0.84484 0.00207 -1.11590 -2.44782 0.18642 -0.37108 1.91732 1.72257 -0.45759 -2.12494 -0.58983 0.39614 -0.01474 -0.69788 0.04506 0.04041 -0.53660 2.61309 -1.65038 0.74296 3.14275 0.26776 -0.08715 0.00278 0.02178 -0.00568 0.02198 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.17434 0.81430 0.72682 0.61843 0.82840 0.89142 0.92134 0.07179 0.15910 0.23398 1.17432 0.81429 0.72922 0.62834 0.89238 0.84765 0.91732 0.14148 0.08077 0.22055 1.17432 0.81429 0.72923 0.62828 0.89473 0.84538 0.91730 0.14482 0.07740 0.22059 1.17451 0.81421 0.75950 0.48591 0.92193 0.89297 0.75313 0.05952 0.09779 0.24893 1.17451 0.81421 0.75951 0.48585 0.91855 0.89641 0.75312 0.05053 0.10674 0.24893 0.51554 0.26475 0.51567 0.26863 0.51351 0.27111 0.51121 0.27476 0.51121 0.27476 0.51350 0.27110 0.51453 0.25793 0.51453 0.25793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.439922 -0.446307 -0.446338 -0.208410 -0.208358 0.219710 0.215701 0.215388 0.214026 0.214032 0.215404 0.227540 0.227535 0.00000 4.02531884e-03 1.19448534e-01 3.81136503e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0102 0.3036 0.0969 0.3189 -29.7715 -30.4840 -32.3819 -0.0235 0.0052 0.1482 1.1077 0.3952 -1.5028 -0.0235 0.0052 0.1482 -0.3315 -7.8968 0.8822 -0.0350 -3.4132 -0.6642 0.0760 2.2990 -0.2788 0.0131 -230.2141 -219.8376 -56.2099 0.3630 -0.0285 -0.0221 3.1383 -0.0330 -0.9515 -73.0407 -45.5688 -49.2534 -0.2699 0.1212 -0.1221 0 -195.0264348 1.489E-9 2.258E-4 0.8235176,0.2937947,-1.1173123,-0.0174438,0.0038675,0.1101704 C01 [X(C5H8)] 0.0040253 0.1194485 0.0381137 @ 0.000001879 0.000581449 -0.000142589 0.000332824 -0.000317555 -0.000176023 -0.000351173 -0.000305259 -0.000177529 0.000593022 -0.000033989 0.000017901 -0.000582016 0.000025153 0.000014143 -0.000012371 -0.000185428 0.000105305 -0.000012797 -0.000286067 0.000028925 -0.000147340 0.000013807 0.000076915 -0.000187392 0.000029631 0.000051822 0.000191893 0.000030122 0.000050114 0.000144841 0.000017844 0.000074171 -0.000195515 0.000219325 0.000039406 0.000224146 0.000210966 0.000037438 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000008882 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0535 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6577.inp" -scrdir="/scratch/" chk=000008882-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008882 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000598 0.000224 0.016312 0.006512 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.599369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 169.2613025268 66 152 66 19 19 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; 0.000000 1.564523 0.000000 1.564420 2.495947 0.000000 2.421370 1.524441 2.390960 0.000000 2.421246 2.390950 1.524318 1.359378 0.000000 1.105698 2.194520 2.194445 2.992817 2.992695 0.000000 1.104440 2.233603 2.233350 3.329978 3.329797 1.780719 0.000000 2.231224 1.106455 3.390920 2.202659 3.232188 2.383808 2.846214 0.000000 2.228346 1.109768 3.102142 2.176313 3.050664 3.056708 2.433828 1.777504 0.000000 2.228394 3.102245 1.109782 3.050662 2.176145 3.056757 2.433714 4.123105 3.362253 0.000000 2.231393 3.391084 1.106480 3.232174 2.202375 2.384059 2.846202 4.116524 4.123143 1.777413 0.000000 3.473835 2.312336 3.446429 1.095670 2.181231 3.961355 4.354107 2.673464 2.754269 4.047631 4.232943 0.000000 3.473718 3.446393 2.312255 2.181117 1.095668 3.961237 4.353902 4.232967 4.047624 2.754060 2.673075 2.616659 0.000000 C5H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:13CCCC3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;; 7.1613629 7.0579112 3.8499327 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5382 LenC2= 1081 LenP2D= 4362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -194.901904641795 -194.938464133864 -0.036559492068 -195.026099783108 -0.087635649245 -195.026278258609 -0.000178475501 -195.026394757085 -0.000116498476 -195.026401709475 -0.000006952390 -195.026439693739 -0.000037984264 -195.026439652495 0.000000041244 -195.026439731570 -0.000000079075 -195.026439738202 -0.000000006632 -195.026439740033 -0.000000001831 -195.026439740041 -0.000000000008 -195.026439740040 0.000000000001 -195.026439740 13 1.939076406357e+02 -7.905171211317e+02 2.323217382291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364586. IVT= 32944 IEndB= 32944 NGot= 2818572288 MDV= 2816093979 LenX= 2816093979 LenY= 2816089182 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3345209. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.13D-15 2.38D-09 XBig12= 9.69D+01 7.93D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.13D-15 2.38D-09 XBig12= 2.61D+01 1.54D+00. 39 vectors produced by pass 2 Test12= 2.13D-15 2.38D-09 XBig12= 9.56D-02 6.98D-02. 39 vectors produced by pass 3 Test12= 2.13D-15 2.38D-09 XBig12= 1.19D-05 5.63D-04. 15 vectors produced by pass 4 Test12= 2.13D-15 2.38D-09 XBig12= 4.19D-10 4.50D-06. 2 vectors produced by pass 5 Test12= 2.13D-15 2.38D-09 XBig12= 2.80D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 173 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.781 -0.001 51.037 0.000 -0.975 36.444 113.945 -0.004 74.503 0.000 -2.211 57.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT109.700S 2017-04-17T05:40:10.000+02:00 -9.89049 -9.89048 -9.89030 -9.88981 -9.88859 -0.75276 -0.62956 -0.62843 -0.50686 -0.46608 -0.43685 -0.40865 -0.34554 -0.32534 -0.29993 -0.29907 -0.29353 -0.29233 -0.20030 -0.00860 0.10612 0.11277 0.11402 0.13369 0.13872 0.14249 0.17010 0.17849 0.21327 0.22988 0.25572 0.25818 0.29134 0.29201 0.29794 0.30447 0.30542 0.34382 0.37054 0.39127 0.39562 0.41178 0.43710 0.44549 0.47789 0.49341 0.56082 0.65990 0.67674 0.89107 0.90604 0.95756 0.98725 0.99520 1.04457 1.11450 1.14039 1.16818 1.19415 1.34072 1.35965 22.38422 22.55756 22.60811 22.66120 22.70488 1-A. 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