Gaussian 09 GINC-KIMIK2077 CBGUSER 000144818 EM64L-G09RevD.01 22-Jul-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 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3/rA:24CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4051.inp" -scrdir="/scratch/" chk=000144818.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 2 3 5 11 4 6 12 4 13 14 15 16 7 17 8 18 9 19 10 20 10 21 22 23 24 1.5634 1.554 1.482 1.0998 1.554 1.4819 1.0999 1.5393 1.097 1.0935 1.0971 1.0936 1.3399 1.0859 1.3399 1.086 1.5022 1.0885 1.5024 1.0884 1.5318 1.0981 1.097 1.0981 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 7 2 2 8 5 5 9 6 6 10 7 7 7 10 10 21 8 8 8 9 9 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 11 5 11 11 4 6 12 6 12 12 4 13 14 13 14 14 3 15 16 15 16 16 7 17 17 8 18 18 9 19 19 10 20 20 10 21 22 21 22 22 9 23 24 23 24 24 86.6651 115.9946 114.1431 114.5238 111.477 111.8166 86.6673 115.9981 114.1355 114.5412 111.4598 111.8179 87.511 115.2826 115.6808 113.1674 115.3636 108.7467 87.5072 115.2788 115.6806 113.1692 115.3658 108.7495 122.1285 118.8177 119.0537 122.1238 118.8265 119.0496 127.1171 117.2127 115.6694 127.0928 117.23 115.6765 113.3259 106.7936 110.3977 108.2292 112.1271 105.4928 113.3187 106.7871 110.3987 108.2381 112.1294 105.4948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 3 3 3 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 11 11 1 1 1 6 6 6 12 12 12 1 1 4 4 12 12 1 1 1 13 13 13 14 14 14 1 1 17 17 2 2 18 18 5 5 5 19 19 19 6 6 6 20 20 20 7 7 7 21 21 21 22 22 22 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 6 12 4 6 12 4 6 12 4 13 14 4 13 14 4 13 14 7 17 7 17 7 17 3 15 16 3 15 16 3 15 16 8 18 8 18 8 18 2 15 16 2 15 16 2 15 16 9 19 9 19 10 20 10 20 10 21 22 10 21 22 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 -25.1915 -140.9445 86.8626 -140.9232 103.3238 -28.8691 86.8815 -28.8715 -161.0645 25.4292 -89.0886 142.485 142.557 28.0392 -100.3872 -89.2386 156.2436 27.8172 -70.5695 109.3037 -169.2734 10.5999 62.694 -117.4327 25.4288 -89.0885 142.485 142.5646 28.0473 -100.3792 -89.2297 156.2531 27.8265 -70.6392 109.2411 -169.3575 10.5228 62.6178 -117.5019 -25.5724 90.9338 -142.921 90.9395 -152.5544 -26.4092 -142.9228 -26.4166 99.7285 -0.7505 179.5947 179.3765 -0.2783 -0.7284 179.6 179.3916 -0.2801 72.4971 -168.4267 -54.2278 -107.8435 11.2327 125.4316 72.5117 -168.4095 -54.2113 -107.8122 11.2665 125.4647 -101.8979 139.8611 23.907 139.8545 21.6135 -94.3406 23.9097 -94.3313 149.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3829 LenP2D= 13935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.82D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00477 0.01085 0.01286 0.01419 0.01703 0.01853 0.01884 0.02087 0.02413 0.02504 0.03008 0.03801 0.03950 0.04631 0.04798 0.04834 0.05147 0.05314 0.05397 0.05812 0.06178 0.06232 0.06379 0.06695 0.07983 0.08235 0.09457 0.09552 0.09737 0.09905 0.12793 0.12926 0.15530 0.15920 0.15997 0.16011 0.16111 0.18964 0.20098 0.21842 0.22001 0.25106 0.26841 0.27390 0.28399 0.30734 0.31880 0.33442 0.33696 0.33889 0.33895 0.33962 0.34015 0.34019 0.34083 0.34159 0.34405 0.34418 0.34847 0.34992 0.35174 0.35281 0.35669 0.55096 0.58982 RFO step: Lambda=-3.76088600D-07. 1 2 0.00086394 0.00000054 0.00000314 0.00000311 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D73 D74 D75 D76 D77 3.01572 2.96078 2.85120 2.09587 2.96077 2.85119 2.09586 2.96206 2.08920 2.08313 2.08920 2.08312 2.57418 2.08029 2.57418 2.08029 2.88041 2.07811 2.88039 2.07811 2.98472 2.08919 2.09466 2.08919 2.09465 1.53815 2.05955 1.88187 2.08708 1.92751 1.93243 1.53815 2.05951 1.88186 2.08710 1.92753 1.93243 1.55585 1.94207 2.04778 1.95032 2.04961 1.89912 1.55586 1.94207 2.04779 1.95031 2.04961 1.89912 2.18003 2.03299 2.06973 2.17995 2.03303 2.06978 2.18911 2.06116 2.03275 2.18904 2.06120 2.03278 1.99510 1.89634 1.92181 1.89831 1.88670 1.86084 1.99505 1.89636 1.92183 1.89831 1.88671 1.86085 -0.30486 -2.44854 1.63047 -2.44852 1.69098 -0.51319 1.63046 -0.51322 -2.71740 0.30459 -1.66878 2.41167 2.42416 0.45079 -1.75194 -1.58629 2.72352 0.52079 -1.18067 1.92889 -3.01382 0.09574 0.99882 -2.17480 0.30459 -1.66878 2.41167 2.42413 0.45076 -1.75198 -1.58628 2.72353 0.52080 -1.18099 1.92849 -3.01413 0.09535 0.99846 -2.17524 -0.31029 1.65537 -2.41579 1.65536 -2.66216 -0.45013 -2.41578 -0.45012 1.76191 -0.01248 3.10926 -3.12142 0.00032 -0.01246 3.10918 -3.12132 0.00032 1.25120 -2.90842 -0.87639 -1.87083 0.25273 2.28476 1.25146 -2.90817 -0.87611 -1.87047 0.25308 2.28515 -1.80132 2.35939 0.34539 2.35939 0.23691 -1.77709 0.34540 -1.77708 2.49211 -0.00013 0.00012 0.00014 -0.00007 0.00012 0.00014 -0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00008 0.00002 0.00008 0.00002 -0.00011 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00039 0.00043 0.00043 -0.00039 0.00044 0.00043 -0.00039 -0.00003 -0.00010 0.00014 -0.00010 0.00014 0.00006 -0.00013 0.00006 -0.00013 0.00018 0.00000 0.00018 0.00000 -0.00021 0.00015 -0.00024 0.00015 -0.00024 0.00007 -0.00017 0.00015 -0.00050 -0.00016 0.00054 0.00007 -0.00016 0.00015 -0.00050 -0.00017 0.00054 -0.00005 -0.00008 -0.00004 0.00023 0.00004 -0.00008 -0.00005 -0.00008 -0.00005 0.00023 0.00004 -0.00008 -0.00059 0.00046 0.00014 -0.00058 0.00046 0.00013 -0.00028 0.00012 0.00016 -0.00027 0.00012 0.00015 -0.00047 0.00008 -0.00007 0.00048 0.00011 -0.00011 -0.00046 0.00008 -0.00007 0.00048 0.00011 -0.00011 0.00005 0.00064 -0.00009 0.00064 0.00124 0.00050 -0.00009 0.00051 -0.00022 0.00000 -0.00022 0.00001 -0.00031 -0.00053 -0.00031 -0.00017 -0.00039 -0.00016 -0.00038 -0.00010 0.00000 0.00028 0.00017 0.00044 0.00000 -0.00022 0.00001 -0.00031 -0.00053 -0.00030 -0.00017 -0.00039 -0.00016 -0.00035 -0.00006 0.00004 0.00032 0.00021 0.00049 0.00008 0.00001 0.00015 0.00001 -0.00006 0.00008 0.00015 0.00008 0.00022 -0.00043 -0.00058 -0.00072 -0.00087 -0.00043 -0.00057 -0.00073 -0.00087 0.00089 0.00124 0.00113 0.00104 0.00139 0.00128 0.00086 0.00122 0.00110 0.00100 0.00136 0.00124 -0.00128 -0.00142 -0.00161 -0.00142 -0.00156 -0.00175 -0.00161 -0.00175 -0.00193 -0.00019 0.00012 0.00008 0.00012 0.00012 0.00008 0.00012 -0.00001 0.00002 -0.00005 0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00004 0.00007 0.00004 -0.00015 -0.00009 0.00011 -0.00009 0.00011 0.00009 -0.00012 0.00049 -0.00003 -0.00011 -0.00021 0.00009 -0.00011 0.00049 -0.00004 -0.00011 -0.00021 0.00003 -0.00012 0.00007 -0.00029 0.00015 0.00011 0.00003 -0.00012 0.00007 -0.00029 0.00015 0.00011 -0.00005 -0.00020 0.00024 -0.00004 -0.00021 0.00024 -0.00023 0.00025 -0.00003 -0.00021 0.00025 -0.00004 -0.00004 -0.00001 -0.00032 0.00020 0.00011 0.00007 -0.00003 -0.00002 -0.00032 0.00020 0.00011 0.00007 0.00038 0.00040 0.00034 0.00040 0.00042 0.00036 0.00034 0.00036 0.00030 -0.00037 -0.00004 -0.00016 -0.00046 -0.00014 -0.00025 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-0.00050 0.00037 0.00013 -0.00048 0.00036 0.00012 -0.00050 0.00007 -0.00039 0.00067 0.00022 -0.00004 -0.00048 0.00006 -0.00040 0.00068 0.00022 -0.00004 0.00043 0.00105 0.00025 0.00105 0.00166 0.00086 0.00026 0.00087 0.00007 -0.00037 -0.00026 -0.00015 -0.00077 -0.00067 -0.00056 -0.00109 -0.00098 -0.00087 -0.00053 -0.00067 -0.00016 -0.00029 0.00042 0.00029 -0.00037 -0.00026 -0.00015 -0.00076 -0.00066 -0.00055 -0.00109 -0.00098 -0.00087 -0.00044 -0.00055 -0.00007 -0.00019 0.00052 0.00041 0.00049 0.00026 0.00042 0.00026 0.00002 0.00018 0.00041 0.00018 0.00034 -0.00059 -0.00098 -0.00044 -0.00084 -0.00059 -0.00096 -0.00048 -0.00084 0.00115 0.00174 0.00151 0.00154 0.00212 0.00190 0.00108 0.00167 0.00144 0.00144 0.00203 0.00179 -0.00162 -0.00187 -0.00230 -0.00187 -0.00212 -0.00255 -0.00230 -0.00255 -0.00298 3.01515 2.96133 2.85171 2.09559 2.96132 2.85170 2.09559 2.96202 2.08912 2.08322 2.08912 2.08322 2.57425 2.08015 2.57425 2.08015 2.88065 2.07815 2.88064 2.07814 2.98437 2.08925 2.09452 2.08925 2.09452 1.53831 2.05926 1.88251 2.08655 1.92724 1.93275 1.53831 2.05923 1.88250 2.08657 1.92725 1.93276 1.55583 1.94187 2.04782 1.95025 2.04980 1.89915 1.55583 1.94187 2.04782 1.95025 2.04980 1.89915 2.17939 2.03325 2.07011 2.17933 2.03327 2.07014 2.18861 2.06153 2.03288 2.18856 2.06156 2.03290 1.99461 1.89641 1.92142 1.89898 1.88693 1.86080 1.99457 1.89643 1.92143 1.89898 1.88693 1.86081 -0.30442 -2.44749 1.63072 -2.44748 1.69264 -0.51233 1.63071 -0.51235 -2.71732 0.30422 -1.66904 2.41152 2.42339 0.45013 -1.75250 -1.58738 2.72254 0.51992 -1.18120 1.92823 -3.01398 0.09545 0.99925 -2.17451 0.30422 -1.66904 2.41152 2.42336 0.45010 -1.75252 -1.58737 2.72255 0.51993 -1.18143 1.92794 -3.01420 0.09516 0.99899 -2.17483 -0.30980 1.65562 -2.41537 1.65562 -2.66214 -0.44995 -2.41537 -0.44994 1.76225 -0.01306 3.10828 -3.12187 -0.00052 -0.01305 3.10822 -3.12179 -0.00052 1.25235 -2.90669 -0.87488 -1.86930 0.25485 2.28666 1.25254 -2.90651 -0.87467 -1.86903 0.25511 2.28694 -1.80294 2.35751 0.34309 2.35751 0.23478 -1.77964 0.34310 -1.77963 2.48913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000032 0.003732 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.259189e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 2 3 5 11 4 6 12 4 13 14 15 16 7 17 8 18 9 19 10 20 10 21 22 23 24 1.5959 1.5668 1.5088 1.1091 1.5668 1.5088 1.1091 1.5675 1.1056 1.1023 1.1056 1.1023 1.3622 1.1008 1.3622 1.1008 1.5242 1.0997 1.5242 1.0997 1.5794 1.1056 1.1084 1.1056 1.1084 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 1 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 7 2 2 8 5 5 9 6 6 10 7 7 7 10 10 21 8 8 8 9 9 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 11 5 11 11 4 6 12 6 12 12 4 13 14 13 14 14 3 15 16 15 16 16 7 17 17 8 18 18 9 19 19 10 20 20 10 21 22 21 22 22 9 23 24 23 24 24 88.1295 118.0035 107.8232 119.5809 110.4384 110.72 88.1298 118.0012 107.8226 119.5822 110.4392 110.7203 89.1438 111.2724 117.3293 111.7449 117.434 108.8115 89.144 111.2725 117.3295 111.7448 117.4338 108.8113 124.9066 116.4819 118.5869 124.9019 116.4839 118.5895 125.427 118.0957 116.4682 125.4228 118.0981 116.4699 114.3111 108.6521 110.1117 108.765 108.1001 106.6183 114.3079 108.6537 110.113 108.7651 108.1003 106.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 3 3 3 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 11 11 1 1 1 6 6 6 12 12 12 1 1 4 4 12 12 1 1 1 13 13 13 14 14 14 1 1 17 17 2 2 18 18 5 5 5 19 19 19 6 6 6 20 20 20 7 7 7 21 21 21 22 22 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 6 12 4 6 12 4 6 12 4 13 14 4 13 14 4 13 14 7 17 7 17 7 17 3 15 16 3 15 16 3 15 16 8 18 8 18 8 18 2 15 16 2 15 16 2 15 16 9 19 9 19 10 20 10 20 10 21 22 10 21 22 9 23 24 9 23 24 8 23 24 8 23 24 8 23 -17.4671 -140.291 93.4193 -140.29 96.8861 -29.4037 93.4184 -29.4056 -155.6953 17.4516 -95.6142 138.1785 138.8943 25.8285 -100.3788 -90.8879 156.0463 29.839 -67.6476 110.5174 -172.6793 5.4857 57.2283 -124.6068 17.4517 -95.6141 138.1787 138.8922 25.8264 -100.3808 -90.8874 156.0468 29.8396 -67.6656 110.4945 -172.697 5.4631 57.2078 -124.6321 -17.7785 94.8455 -138.4143 94.8454 -152.5307 -25.7905 -138.414 -25.7901 100.9501 -0.715 178.1476 -178.8445 0.0181 -0.7138 178.143 -178.8383 0.0185 71.6884 -166.6404 -50.2136 -107.1908 14.4805 130.9072 71.7035 -166.6261 -50.1974 -107.1699 14.5005 130.9292 -103.2079 135.1829 19.7896 135.1828 13.5737 -101.8196 19.79 -101.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3/rA:24CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563362 0.000000 1.554006 2.139248 0.000000 2.139306 1.554028 1.539307 0.000000 1.482038 2.582928 2.554068 3.448964 0.000000 2.582843 1.481877 3.448921 2.554203 3.544029 0.000000 2.470649 3.239576 3.808254 4.444987 1.339943 3.750910 0.000000 3.239992 2.470451 4.445172 3.808429 3.751257 1.339943 3.463684 0.000000 3.035213 3.406198 4.564580 4.786166 2.545875 3.275053 1.502227 2.534919 0.000000 3.406547 3.034624 4.785914 4.564287 3.275232 2.545789 2.534857 1.502426 1.531826 0.000000 1.099815 2.249495 2.208177 2.634782 2.148847 2.744167 2.836322 3.309954 3.061645 3.642983 0.000000 2.249489 1.099926 2.634523 2.208064 2.744081 2.148806 3.308980 2.835696 3.641761 3.060101 3.160179 0.000000 2.252623 2.664826 1.096951 2.213906 2.719963 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4.778139 2.077173 4.389155 1.088391 3.231651 2.204299 4.112135 3.841917 6.059972 6.125533 4.638801 5.245130 5.828986 2.365365 5.271778 0.000000 4.076014 4.483456 5.592832 5.879487 3.369657 4.285698 2.101384 3.360470 1.098128 2.145876 4.059547 4.623851 5.965579 6.225739 6.271329 6.717344 4.188271 5.227499 2.300702 3.856581 0.000000 2.976327 3.522689 4.519124 4.708631 2.857871 3.220014 2.146796 2.612100 1.096972 2.194471 2.607239 4.057910 5.161250 5.011509 4.877581 5.677024 3.870171 4.016793 2.956418 3.141592 1.747221 0.000000 4.483896 4.075410 5.879298 5.592557 4.285916 3.369596 3.360504 2.101483 2.146004 1.098145 4.625320 4.057872 6.270324 6.717720 5.966126 6.224748 5.227678 4.188419 3.856831 2.300912 2.253228 2.742016 0.000000 3.522603 2.975304 4.707520 4.517921 3.220121 2.857618 2.612182 2.146991 2.194507 1.096982 4.058571 2.605135 4.875780 5.676253 5.160709 5.009605 4.017018 3.870133 3.142087 2.956720 2.741988 3.067563 1.747265 0.000000 2.1028535 1.2680304 0.8523359 -9.88210 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22.75220 22.76875 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 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 -9.89270 -9.89263 -9.88720 -9.88710 -9.88210 -9.88210 -9.87997 -9.87988 -9.87973 -9.87973 -0.78496 -0.73029 -0.70224 -0.65027 -0.60890 -0.57413 -0.55167 -0.49883 -0.47584 -0.46845 -0.43913 -0.41296 -0.39855 -0.39799 -0.35776 -0.35563 -0.34723 -0.34148 -0.31775 -0.30086 -0.28635 -0.28420 -0.27382 -0.25218 -0.25120 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0.000000 3.521111 4.344007 4.768445 5.521405 2.115619 4.876576 1.099688 4.504479 2.242054 3.313414 3.902182 4.136890 4.747242 5.408844 6.215821 6.226454 2.406838 5.935916 0.000000 4.343972 3.521089 5.521419 4.768495 4.876494 2.115643 4.504373 1.099686 3.313230 2.242066 4.136934 3.902065 6.215788 6.226507 4.747371 5.408881 5.935925 2.406921 5.392857 0.000000 4.163209 4.583287 5.713764 6.009925 3.421558 4.333928 2.150224 3.413928 1.105553 2.200077 4.068315 4.652232 6.083702 6.336384 6.406104 6.842886 4.266236 5.277765 2.382587 3.906684 0.000000 2.987624 3.505312 4.528225 4.756104 2.846024 3.182165 2.171148 2.606597 1.108446 2.193430 2.552291 3.972075 5.159402 5.017050 4.944480 5.721672 3.888066 3.983095 3.022073 3.158119 1.775343 0.000000 4.583326 4.162996 6.009841 5.713584 4.333930 3.421520 3.413973 2.150237 2.200079 1.105554 4.652602 4.067753 6.405836 6.842952 6.083712 6.336019 5.277804 4.266269 3.906853 2.382673 2.304057 2.802422 0.000000 3.505105 2.987201 4.755694 4.527730 3.182099 2.845880 2.606672 2.171156 2.193430 1.108443 3.972124 2.551569 4.943936 5.721352 5.159044 5.016404 3.983146 3.887989 3.158440 3.022191 2.802425 3.022068 1.775345 0.000000 2.0131666 1.2111124 0.8124517 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3815 LenP2D= 13813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.78D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.590085001632 -388.662141193736 -0.072056192104 -388.816592889785 -0.154451696049 -388.817589699553 -0.000996809768 -388.818997076601 -0.001407377048 -388.819205525620 -0.000208449018 -388.819229335106 -0.000023809487 -388.819462857643 -0.000233522537 -388.819462989065 -0.000000131421 -388.819463039073 -0.000000050008 -388.819463060233 -0.000000021160 -388.819463060907 -0.000000000675 -388.819463061042 -0.000000000135 -388.819463061054 -0.000000000012 -388.819463061045 0.000000000009 -388.819463061 15 3.873688635105e+02 -1.956051643609e+03 6.529332634644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.99100298e-02 8.61838216e-05 4.68570832e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011983615 0.022980498 -0.023982308 -0.012049456 -0.022909637 0.023860396 -0.013498109 0.002592729 0.024449456 -0.013475656 -0.002646982 -0.024401994 0.002822910 0.001895310 0.006471485 0.002838920 -0.002037679 -0.006404139 0.013791123 0.014193449 -0.002952949 0.013803888 -0.014010012 0.002869777 0.006982385 0.015232741 -0.000984230 0.006935155 -0.015341601 0.001012939 0.001074244 -0.007309098 0.001845605 0.001081578 0.007302650 -0.001774063 0.004459284 0.001743889 -0.004277924 -0.005468775 0.005527559 0.003232616 0.004460689 -0.001708421 0.004217976 -0.005440440 -0.005513208 -0.003203813 -0.005407416 0.005711568 -0.003956232 -0.005390166 -0.005660877 0.003938126 0.004871402 0.005767204 -0.004294598 0.004908903 -0.005821464 0.004324844 0.005614227 0.001533256 0.001392833 -0.003268108 -0.006168979 0.005097336 0.005609842 -0.001515418 -0.001395018 -0.003272810 0.006162524 -0.005086119 0.024449456 0.009421459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -388.834753019613 -388.834780523046 -0.000027503433 -388.834780399812 0.000000123234 -388.835084867656 -0.000304467844 -388.835084974894 -0.000000107239 -388.835085081240 -0.000000106345 -388.835085295366 -0.000000214126 -388.835085296405 -0.000000001039 -388.835085296498 -0.000000000092 -388.835085296501 -0.000000000004 -388.835085297 10 3.866620208344e+02 -1.935532826374e+03 6.430716679151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.898788 -9.898741 -9.893233 -9.893178 -9.891701 -9.891697 -9.889934 -9.889930 -9.888527 -9.888463 -0.771217 -0.720517 -0.696188 -0.643769 -0.605707 -0.573330 -0.551748 -0.496605 -0.476000 -0.464159 -0.433182 -0.409706 -0.395177 -0.394559 -0.358062 -0.353173 -0.337775 -0.333117 -0.314282 -0.299451 -0.290407 -0.287232 -0.271703 -0.263148 -0.255293 -0.214277 -0.190493 -0.029071 -0.007933 0.073633 0.090882 0.097224 0.105518 0.112916 0.120244 0.131214 0.133384 0.146423 0.153703 0.158929 0.171034 0.188661 0.193315 0.193328 0.203231 0.217628 0.224266 0.235311 0.249407 0.258786 0.260108 0.282163 0.283670 0.298119 0.308965 0.311261 0.320777 0.327791 0.337635 0.359090 0.364249 0.366722 0.378213 0.380480 0.390703 0.393349 0.403416 0.413588 0.431735 0.436206 0.447621 0.457874 0.465416 0.466683 0.496252 0.508179 0.530555 0.579268 0.579731 0.592894 0.657119 0.684665 0.692173 0.702810 0.833154 0.850628 0.917533 0.928641 0.935750 0.961395 0.979252 0.980862 1.017147 1.032988 1.076688 1.077861 1.129620 1.132666 1.150654 1.167313 1.202387 1.203982 1.253766 1.303739 1.313646 1.390699 1.425767 1.538993 22.372872 22.462419 22.573675 22.599877 22.607772 22.624160 22.664070 22.717480 22.724294 22.745677 15.958673 15.957060 15.959089 15.957327 15.956562 15.957002 15.956276 15.956635 15.958654 15.957013 1.336526 1.393905 1.540655 1.486320 1.448650 1.458960 1.423140 1.297831 1.328343 1.070236 0.931104 1.107012 1.105339 1.067935 1.045509 1.212312 1.071794 1.137406 1.166403 1.182860 1.265479 1.250079 1.228412 1.448704 1.322941 1.184800 1.244067 1.377048 1.307543 1.127004 1.152929 0.961135 1.170016 1.145555 1.125523 1.194829 1.146044 1.104527 1.039342 1.343609 1.295546 1.380633 1.186467 1.173778 1.306486 1.238126 1.094861 1.143214 1.554802 1.524027 1.309373 1.011265 1.430143 1.231163 1.350401 1.186887 1.369287 1.623674 1.667694 1.280157 1.244974 1.499942 1.793756 1.611570 1.940420 2.081891 1.867744 2.061993 1.795161 1.844626 1.470996 1.582323 2.429422 1.783814 1.858781 2.881795 2.113816 1.769865 2.003189 1.928145 2.890820 2.781289 1.819937 1.967328 2.316178 2.714211 3.003639 2.978768 3.014622 3.031975 3.022219 3.083418 3.043617 3.012085 2.841789 2.678349 2.586632 2.839667 2.636254 2.594329 2.554332 2.723536 2.682211 2.762536 2.817508 2.761798 2.827867 2.976255 57.412548 57.397842 57.414274 57.411908 57.394179 57.402083 57.382664 57.399251 57.363505 57.393874 3.866620208344D+02 PT764.700S 2017-07-22T00:05:46.000+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 C C C C C C C C C C H H H H H H H H H H H H H H -0.194116 -0.193987 -0.520382 -0.520416 -0.221027 -0.220947 -0.181447 -0.181627 -0.474240 -0.474264 0.271007 0.270939 0.224796 0.231401 0.224731 0.231387 0.219125 0.219108 0.208012 0.208099 0.208676 0.228267 0.208664 0.228239 0.00000 -9.89170 -9.88993 -9.88993 -9.88853 -9.88846 -0.77122 -0.72052 -0.69619 -0.64377 -0.60571 -0.57333 -0.55175 -0.49660 -0.47600 -0.46416 -0.43318 -0.40971 -0.39518 -0.39456 -0.35806 -0.35317 -0.33777 -0.33312 -0.31428 -0.29945 -0.29041 -0.28723 -0.27170 -0.26315 -0.25529 -0.21428 -0.19049 -0.02907 -0.00793 0.07363 0.09088 0.09722 0.10552 0.11292 0.12024 0.13121 0.13338 0.14642 0.15370 0.15893 0.17103 0.18866 0.19331 0.19333 0.20323 0.21763 0.22427 0.23531 0.24941 0.25879 0.26011 0.28216 0.28367 0.29812 0.30896 0.31126 0.32078 0.32779 0.33763 0.35909 0.36425 0.36672 0.37821 0.38048 0.39070 0.39335 0.40342 0.41359 0.43173 0.43621 0.44762 0.45787 0.46542 0.46668 0.49625 0.50818 0.53055 0.57927 0.57973 0.59289 0.65712 0.68466 0.69217 0.70281 0.83315 0.85063 0.91753 0.92864 0.93575 0.96139 0.97925 0.98086 1.01715 1.03299 1.07669 1.07786 1.12962 1.13267 1.15065 1.16731 1.20239 1.20398 1.25377 1.30374 1.31365 1.39070 1.42577 1.53899 22.37287 22.46242 22.57367 22.59988 22.60777 22.62416 22.66407 22.71748 22.72429 22.74568 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 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 -9.89879 -9.89874 -9.89323 -9.89318 -9.89170 -9.89170 -9.88993 -9.88993 -9.88853 -9.88846 -0.77122 -0.72052 -0.69619 -0.64377 -0.60571 -0.57333 -0.55175 -0.49660 -0.47600 -0.46416 -0.43318 -0.40971 -0.39518 -0.39456 -0.35806 -0.35317 -0.33777 -0.33312 -0.31428 -0.29945 -0.29041 -0.28723 -0.27170 -0.26315 -0.25529 -0.21428 -0.19049 -0.02907 -0.00793 0.07363 0.09088 0.09722 0.10552 0.11292 0.12024 0.13121 0.13338 0.14642 0.15370 0.15893 0.17103 0.18866 0.19331 0.19333 0.20323 0.21763 0.22427 0.23531 0.24941 0.25879 0.26011 0.28216 0.28367 0.29812 0.30896 0.31126 0.32078 0.32779 0.33763 0.35909 0.36425 0.36672 0.37821 0.38048 0.39070 0.39335 0.40342 0.41359 0.43173 0.43621 0.44762 0.45787 0.46542 0.46668 0.49625 0.50818 0.53055 0.57927 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.17438 0.81405 0.72988 0.60217 0.85832 0.84369 0.90232 0.04901 0.05479 0.13465 1.17438 0.81405 0.72988 0.60217 0.85834 0.84369 0.90232 0.04898 0.05481 0.13464 1.17433 0.81423 0.72576 0.64147 0.86270 0.86097 0.91970 0.14026 0.11306 0.24977 1.17433 0.81423 0.72576 0.64148 0.86269 0.86098 0.91971 0.14024 0.11306 0.24980 1.17448 0.81408 0.75885 0.48474 0.92449 0.86792 0.78675 0.04476 0.12734 0.23419 1.17448 0.81408 0.75885 0.48473 0.92448 0.86789 0.78679 0.04476 0.12737 0.23417 1.17448 0.81415 0.75434 0.49323 0.91994 0.86686 0.78463 0.04860 0.11158 0.21323 1.17448 0.81415 0.75434 0.49322 0.91995 0.86683 0.78466 0.04863 0.11161 0.21319 1.17431 0.81421 0.72680 0.66078 0.91159 0.85054 0.89433 0.19212 0.06525 0.17221 1.17431 0.81421 0.72680 0.66079 0.91161 0.85054 0.89432 0.19213 0.06527 0.17220 0.51286 0.24045 0.51286 0.24045 0.51375 0.27273 0.51726 0.25467 0.51375 0.27273 0.51726 0.25466 0.51496 0.27755 0.51496 0.27754 0.51674 0.27687 0.51674 0.27686 0.51619 0.27821 0.50982 0.27161 0.51619 0.27821 0.50982 0.27161 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.163268 -0.163260 -0.502254 -0.502273 -0.217595 -0.217600 -0.181052 -0.181059 -0.462155 -0.462177 0.246691 0.246690 0.213528 0.228072 0.213524 0.228075 0.207492 0.207503 0.206393 0.206401 0.205596 0.218565 0.205602 0.218561 0.00000 2.68201428e-02 5.35752888e-05 4.96660202e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0682 0.0001 0.0001 0.0682 -57.8103 -62.0877 -61.7956 0.0002 -0.0001 -2.5517 2.7542 -1.5232 -1.2311 0.0002 -0.0001 -2.5517 12.6646 0.0033 0.0140 0.4369 0.0000 0.0049 -3.7871 -0.0028 0.0062 -1.1198 -1176.4227 -711.8180 -147.8157 -0.0159 -0.0152 -0.0099 -26.6360 -0.0067 12.1819 -304.0786 -220.9772 -148.6190 -0.5418 -0.0014 -0.0053 0 -388.8350853 5.795E-9 8.878E-5 2.047715,-1.1324462,-0.9152688,0.000157,-0.0000767,-1.8971557 C01 [X(C10H14)] 0.0268201 0.0000536 0.0000497 @ 0.000140356 -0.000350790 0.000116821 0.000141559 0.000350843 -0.000115778 -0.000130803 0.000027853 0.000027647 -0.000132293 -0.000027943 -0.000026892 -0.000007074 0.000171612 -0.000107314 -0.000006294 -0.000169392 0.000106994 -0.000030152 0.000040360 -0.000013605 -0.000031939 -0.000041287 0.000014742 0.000041119 -0.000222145 0.000015726 0.000042267 0.000223991 -0.000015545 -0.000044477 0.000028143 -0.000051328 -0.000045267 -0.000028617 0.000050640 0.000024810 -0.000014010 0.000009663 -0.000014204 0.000016502 0.000019198 0.000024855 0.000014090 -0.000009798 -0.000014060 -0.000016517 -0.000019301 0.000005089 -0.000014162 0.000038889 0.000005162 0.000012950 -0.000039977 0.000022064 -0.000007589 -0.000021262 0.000022168 0.000007022 0.000020285 0.000007772 0.000032870 0.000032550 -0.000014163 0.000021700 -0.000021857 0.000007711 -0.000033129 -0.000031997 -0.000014206 -0.000022355 0.000021500 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3/rA:24CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000144818 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3/rA:24CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5151.inp" -scrdir="/scratch/" chk=000144818-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 000144818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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| 0.000349 0.000089 0.004631 0.001286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.265863e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.9640222535 128 296 128 37 37 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 24 24 24 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3/rA:24CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.595851 0.000000 1.566778 2.199615 0.000000 2.199616 1.566771 1.567454 0.000000 1.508790 2.661622 2.658038 3.537357 0.000000 2.661587 1.508785 3.537346 2.658046 3.612575 0.000000 2.546418 3.356035 3.936781 4.571510 1.362198 3.842816 0.000000 3.356055 2.546360 4.571518 3.936769 3.842822 1.362198 3.574182 0.000000 3.109184 3.489891 4.666096 4.905695 2.566332 3.329543 1.524247 2.607674 0.000000 3.489903 3.108983 4.905601 4.665925 3.329551 2.566276 2.607728 1.524238 1.579447 0.000000 1.109084 2.204607 2.213247 2.704500 2.165779 2.725402 2.873256 3.322586 3.065448 3.637479 0.000000 2.204598 1.109082 2.704501 2.213250 2.725433 2.165777 3.322438 2.873061 3.637197 3.064961 3.071860 0.000000 2.221242 2.756294 1.105557 2.227816 2.776376 4.239046 4.105170 5.193460 5.089209 5.310872 3.105674 2.832370 0.000000 2.292557 3.148757 1.102344 2.294389 3.329125 4.309662 4.604500 5.354133 5.328341 5.750384 2.515123 3.783901 1.795375 0.000000 2.756293 2.221236 2.227815 1.105556 4.239053 2.776387 5.193514 4.105239 5.311102 5.089183 2.832366 3.105676 3.110651 2.525328 0.000000 3.148759 2.292551 2.294388 1.102343 4.309676 3.329147 5.354071 4.604431 5.750365 5.328035 3.783900 2.515132 2.525329 2.991833 1.795373 0.000000 2.229255 3.389130 2.800851 3.958169 1.100844 4.553990 2.121910 4.878717 3.544647 4.307065 2.988311 3.276836 2.528404 3.374104 4.766638 4.575354 0.000000 3.388962 2.229273 3.958087 2.800889 4.553880 1.100842 4.878620 2.121936 4.306997 3.544624 3.276544 2.988451 4.766628 4.575204 2.528358 3.374277 5.459568 0.000000 3.521112 4.344008 4.768445 5.521405 2.115619 4.876576 1.099688 4.504479 2.242055 3.313414 3.902182 4.136890 4.747242 5.408845 6.215822 6.226455 2.406839 5.935917 0.000000 4.343972 3.521089 5.521418 4.768495 4.876494 2.115644 4.504373 1.099686 3.313229 2.242065 4.136934 3.902065 6.215788 6.226507 4.747371 5.408881 5.935925 2.406921 5.392857 0.000000 4.163209 4.583287 5.713764 6.009925 3.421558 4.333928 2.150223 3.413928 1.105553 2.200077 4.068315 4.652232 6.083702 6.336384 6.406104 6.842886 4.266236 5.277765 2.382587 3.906683 0.000000 2.987625 3.505312 4.528225 4.756104 2.846025 3.182165 2.171149 2.606597 1.108446 2.193430 2.552291 3.972075 5.159402 5.017051 4.944480 5.721673 3.888067 3.983095 3.022074 3.158118 1.775343 0.000000 4.583326 4.162996 6.009841 5.713584 4.333931 3.421520 3.413973 2.150236 2.200079 1.105553 4.652603 4.067753 6.405836 6.842952 6.083712 6.336018 5.277805 4.266269 3.906854 2.382673 2.304058 2.802423 0.000000 3.505105 2.987200 4.755693 4.527730 3.182099 2.845879 2.606672 2.171155 2.193430 1.108444 3.972123 2.551569 4.943935 5.721352 5.159044 5.016404 3.983146 3.887989 3.158439 3.022191 2.802425 3.022068 1.775344 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3/rA:24CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0131665 1.2111122 0.8124516 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= 3916 NPrTT= 19558 LenC2= 3815 LenP2D= 13813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.78D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.632386309800 -388.698149324695 -0.065763014896 -388.832715800061 -0.134566475366 -388.833358574550 -0.000642774489 -388.834638845143 -0.001280270593 -388.834768931020 -0.000130085877 -388.834794052549 -0.000025121529 -388.835098089142 -0.000304036593 -388.835098424062 -0.000000334920 -388.835098413771 0.000000010291 -388.835098441816 -0.000000028045 -388.835098445804 -0.000000003988 -388.835098446199 -0.000000000396 -388.835098446197 0.000000000002 -388.835098446 14 3.866619846586e+02 -1.935532726622e+03 6.430716212641e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35182775. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.49D-15 1.33D-09 XBig12= 2.03D+02 8.44D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.49D-15 1.33D-09 XBig12= 7.08D+01 2.17D+00. 72 vectors produced by pass 2 Test12= 4.49D-15 1.33D-09 XBig12= 1.40D-01 3.92D-02. 72 vectors produced by pass 3 Test12= 4.49D-15 1.33D-09 XBig12= 2.40D-05 6.00D-04. 34 vectors produced by pass 4 Test12= 4.49D-15 1.33D-09 XBig12= 1.40D-09 4.32D-06. 3 vectors produced by pass 5 Test12= 4.49D-15 1.33D-09 XBig12= 2.79D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.213 0.001 99.843 -0.001 4.330 71.656 230.989 0.002 153.684 -0.005 9.856 122.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790S 2017-07-22T00:09:11.000+02:00 -9.89879 -9.89874 -9.89323 -9.89318 -9.89170 -9.89170 -9.88993 -9.88993 -9.88853 -9.88846 -0.77122 -0.72052 -0.69619 -0.64377 -0.60571 -0.57333 -0.55175 -0.49660 -0.47600 -0.46416 -0.43318 -0.40971 -0.39518 -0.39456 -0.35806 -0.35317 -0.33777 -0.33312 -0.31428 -0.29945 -0.29041 -0.28723 -0.27170 -0.26315 -0.25529 -0.21428 -0.19049 -0.02907 -0.00794 0.07364 0.09089 0.09722 0.10552 0.11292 0.12025 0.13121 0.13338 0.14643 0.15371 0.15893 0.17103 0.18866 0.19332 0.19333 0.20323 0.21763 0.22427 0.23531 0.24941 0.25879 0.26011 0.28216 0.28367 0.29812 0.30896 0.31127 0.32078 0.32779 0.33763 0.35909 0.36425 0.36673 0.37822 0.38048 0.39071 0.39335 0.40341 0.41359 0.43174 0.43621 0.44762 0.45788 0.46542 0.46668 0.49627 0.50818 0.53056 0.57926 0.57973 0.59291 0.65712 0.68467 0.69218 0.70281 0.83314 0.85063 0.91753 0.92864 0.93575 0.96138 0.97925 0.98086 1.01714 1.03299 1.07669 1.07786 1.12962 1.13266 1.15066 1.16731 1.20239 1.20398 1.25377 1.30374 1.31365 1.39070 1.42578 1.53899 22.37287 22.46242 22.57367 22.59988 22.60777 22.62416 22.66407 22.71748 22.72429 22.74568 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.163315 -0.163306 -0.502223 -0.502242 -0.217620 -0.217626 -0.181027 -0.181033 -0.462140 -0.462161 0.246719 0.246718 0.213528 0.228064 0.213524 0.228068 0.207500 0.207511 0.206380 0.206389 0.205591 0.218555 0.205596 0.218551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.083404 0.083412 -0.060631 -0.060650 -0.010121 -0.010115 0.025353 0.025356 -0.037994 -0.038014 0.00000 -2.68753229e-02 5.05660821e-05 -5.12840549e-05 1.29212749e+02 5.49157999e-04 9.98427380e+01 -1.29269773e-03 4.33024203e+00 7.16563867e+01 -5.8669 -0.0007 -0.0004 -0.0003 14.2653 19.9113 80.8607 125.2160 170.4325 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 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 80.8375 125.1962 170.4243 187.3497 278.0990 295.5232 370.6169 377.9762 486.1246 490.6187 574.7516 637.1201 654.2521 673.0367 729.2355 778.3664 798.6807 815.2791 903.6600 936.8908 940.9642 945.5232 962.7112 979.5603 982.4650 1000.5930 1031.8296 1078.9140 1089.8297 1089.8587 1124.2835 1174.1347 1183.0136 1189.3180 1195.8933 1209.1632 1227.7273 1233.8138 1246.1868 1251.6562 1286.5586 1293.6609 1307.1335 1316.4776 1381.9148 1384.6586 1459.1606 1468.0387 1471.5951 1474.3183 1654.1392 1660.6115 2970.2227 2976.3454 2977.7606 2984.8961 3004.8472 3010.4006 3033.5135 3046.5755 3072.5864 3072.8063 3074.6412 3091.2582 3109.0313 3110.9259 2.5758 2.1394 2.9996 2.3449 3.1603 2.6356 2.1877 2.2999 3.4910 2.7073 2.6112 3.2453 2.0745 1.7153 1.4099 2.1157 1.7944 1.4093 2.1998 1.5769 1.9574 2.4560 1.2723 1.7080 2.5188 2.8674 2.3850 2.2005 2.0242 3.1830 1.9183 1.1997 1.2184 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