Gaussian 09 GINC-KIMIK2035 CBGUSER 000015475 EM64L-G09RevD.01 22-Apr-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 112.08500000000001 0 1 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32094.inp" -scrdir="/scratch/" chk=000015475.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 000015475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 8 3 4 10 11 5 12 13 6 14 15 16 17 18 7 19 8 20 9 21 22 23 1.2289 1.529 1.5299 1.0974 1.0976 1.5206 1.0962 1.0962 1.5021 1.0965 1.0969 1.0945 1.0947 1.0946 1.3396 1.0871 1.4887 1.0843 1.5062 1.0929 1.0937 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 16 16 17 4 4 7 6 6 8 1 1 7 8 8 8 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 7 19 19 8 20 20 7 9 9 21 22 23 22 23 23 111.2682 109.5515 109.4081 109.8939 109.6692 106.9502 111.4976 109.8927 109.8374 109.0354 109.2395 107.2363 111.2581 109.7983 109.671 108.515 110.6656 106.8231 110.2586 111.0089 110.9885 108.0773 108.0838 108.3178 123.2912 116.2138 120.4939 120.6768 121.3639 117.9579 122.1685 120.9914 116.8356 109.2576 109.1246 111.4019 109.9949 109.1382 107.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 14 14 15 15 4 4 19 19 6 6 20 20 1 1 1 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 8 20 8 20 1 9 1 9 21 22 23 21 22 23 -178.5374 -57.5199 60.2251 59.7456 -179.2369 -61.4919 -57.1994 63.8181 -178.4369 178.6769 -61.1778 55.9099 -59.8055 60.3398 177.4275 57.4916 177.6369 -65.2754 -179.9192 60.3412 -60.1845 58.5643 -61.1753 178.299 -58.3342 -178.0739 61.4005 -117.8061 62.5767 121.2924 -58.3248 4.387 -175.2302 179.7921 0.2383 -0.6065 179.8397 -0.8586 179.9034 178.7101 -0.5279 -74.0181 46.2805 165.3229 105.2295 -134.4719 -15.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3158 LenP2D= 10945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.24D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00136 0.00219 0.00375 0.00495 0.00903 0.01607 0.01950 0.02785 0.03466 0.03547 0.03577 0.04115 0.04849 0.04909 0.05482 0.05555 0.05609 0.06092 0.07539 0.08256 0.08393 0.09123 0.12167 0.12219 0.12808 0.14449 0.15544 0.15998 0.16001 0.16009 0.16092 0.16243 0.16772 0.21342 0.21729 0.21889 0.22065 0.22971 0.24971 0.25895 0.29149 0.29541 0.30801 0.31760 0.32769 0.33235 0.33961 0.33985 0.34053 0.34101 0.34105 0.34140 0.34210 0.34279 0.34367 0.34382 0.34751 0.35018 0.35627 0.42013 0.59373 0.80313 RFO step: Lambda=-1.82797598D-08. 1 2 0.00084915 0.00000051 0.00000037 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.39579 2.92083 2.93976 2.09598 2.09398 2.91732 2.09584 2.09612 2.84563 2.10029 2.09218 2.08886 2.09048 2.09052 2.57869 2.08281 2.82316 2.07695 2.88299 2.09199 2.07971 2.09192 1.96414 1.91016 1.91401 1.90807 1.90621 1.85823 1.96643 1.90682 1.90561 1.91259 1.91331 1.85578 1.96314 1.88209 1.91604 1.90269 1.93017 1.86649 1.94448 1.93769 1.93767 1.88149 1.88141 1.87838 2.19788 2.04669 2.03855 2.12959 2.10485 2.04875 2.13543 2.11923 2.02853 1.92725 1.92344 1.92628 1.91000 1.86618 1.90977 -3.13878 -1.00864 1.01422 1.01921 -3.13383 -1.11098 -1.01322 1.11692 3.13977 -3.09105 -0.99252 1.03502 -0.96466 1.13386 -3.12178 1.06216 -3.12250 -1.09496 3.13758 1.04032 -1.04847 1.01070 -1.08656 3.10784 -1.01977 -3.11703 1.07737 -2.12386 1.00451 2.07273 -1.08209 0.02537 -3.12945 3.13252 -0.01049 0.00409 -3.13892 -0.00656 3.13416 3.13641 -0.00605 -2.12017 -0.00793 2.10339 1.02229 3.13453 -1.03734 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00006 -0.00008 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00007 0.00017 0.00001 -0.00013 0.00010 0.00002 -0.00017 0.00042 0.00043 0.00044 0.00041 0.00042 0.00043 0.00040 0.00041 0.00042 0.00093 0.00091 0.00088 0.00095 0.00093 0.00090 0.00092 0.00090 0.00087 0.00019 0.00020 0.00019 0.00014 0.00016 0.00014 0.00017 0.00018 0.00016 -0.00043 -0.00040 -0.00044 -0.00041 -0.00038 -0.00035 0.00005 0.00016 0.00002 0.00013 0.00019 0.00004 0.00008 -0.00007 0.00054 0.00079 0.00049 0.00069 0.00093 0.00064 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00010 -0.00003 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00022 -0.00002 -0.00015 0.00004 0.00014 -0.00021 0.00039 0.00040 0.00038 0.00035 0.00036 0.00034 0.00038 0.00039 0.00037 -0.00001 0.00003 0.00007 0.00002 0.00006 0.00009 0.00000 0.00004 0.00007 0.00019 0.00018 0.00020 0.00020 0.00019 0.00020 0.00021 0.00019 0.00021 0.00064 0.00070 0.00062 0.00068 0.00058 0.00064 0.00001 -0.00013 -0.00005 -0.00019 -0.00007 -0.00038 0.00007 -0.00024 -0.00166 -0.00149 -0.00187 -0.00135 -0.00118 -0.00156 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00011 0.00003 0.00007 0.00004 0.00000 0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00007 0.00039 -0.00001 -0.00028 0.00013 0.00016 -0.00039 0.00082 0.00083 0.00082 0.00076 0.00078 0.00077 0.00079 0.00080 0.00079 0.00093 0.00094 0.00095 0.00097 0.00099 0.00100 0.00092 0.00093 0.00094 0.00038 0.00038 0.00038 0.00034 0.00034 0.00034 0.00037 0.00037 0.00037 0.00022 0.00031 0.00018 0.00027 0.00020 0.00029 0.00006 0.00003 -0.00003 -0.00006 0.00012 -0.00034 0.00015 -0.00031 -0.00111 -0.00070 -0.00137 -0.00066 -0.00025 -0.00092 2.39577 2.92081 2.93975 2.09598 2.09399 2.91733 2.09584 2.09612 2.84564 2.10031 2.09217 2.08886 2.09048 2.09052 2.57869 2.08281 2.82319 2.07694 2.88302 2.09187 2.07973 2.09199 1.96418 1.91016 1.91403 1.90809 1.90615 1.85820 1.96645 1.90685 1.90560 1.91258 1.91330 1.85576 1.96315 1.88213 1.91604 1.90268 1.93016 1.86648 1.94448 1.93769 1.93768 1.88149 1.88140 1.87837 2.19790 2.04665 2.03856 2.12956 2.10488 2.04875 2.13540 2.11919 2.02860 1.92764 1.92343 1.92600 1.91014 1.86634 1.90938 -3.13796 -1.00780 1.01504 1.01997 -3.13306 -1.11021 -1.01243 1.11772 3.14057 -3.09012 -0.99158 1.03597 -0.96369 1.13485 -3.12079 1.06308 -3.12157 -1.09402 3.13796 1.04070 -1.04809 1.01105 -1.08622 3.10818 -1.01939 -3.11665 1.07774 -2.12365 1.00481 2.07291 -1.08182 0.02557 -3.12916 3.13257 -0.01047 0.00406 -3.13898 -0.00644 3.13383 3.13656 -0.00636 -2.12128 -0.00862 2.10202 1.02163 3.13428 -1.03826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.003136 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.762064e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 8 3 4 10 11 5 12 13 6 14 15 16 17 18 7 19 8 20 9 21 22 23 1.2678 1.5456 1.5557 1.1091 1.1081 1.5438 1.1091 1.1092 1.5058 1.1114 1.1071 1.1054 1.1062 1.1063 1.3646 1.1022 1.494 1.0991 1.5256 1.107 1.1005 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 16 16 17 4 4 7 6 6 8 1 1 7 8 8 8 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 7 19 19 8 20 20 7 9 9 21 22 23 22 23 23 112.5369 109.4439 109.6649 109.3242 109.2177 106.4688 112.668 109.2526 109.1835 109.5834 109.6244 106.3283 112.4799 107.8361 109.7812 109.0158 110.5906 106.9417 111.4103 111.0215 111.0202 107.8016 107.7966 107.6232 125.9294 117.2665 116.8001 122.0165 120.5989 117.3845 122.3513 121.4228 116.2259 110.4232 110.2049 110.3679 109.4351 106.9243 109.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 14 14 15 15 4 4 19 19 6 6 20 20 1 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 8 20 8 20 1 9 1 9 21 22 23 21 22 -179.8386 -57.7907 58.1104 58.3966 -179.5554 -63.6544 -58.0532 63.9947 179.8958 -177.1038 -56.8672 59.3024 -55.2711 64.9655 -178.865 60.8572 -178.9061 -62.7366 179.77 59.6058 -60.073 57.909 -62.2552 178.0661 -58.4282 -178.5924 61.7288 -121.6884 57.5541 118.7586 -61.9989 1.4535 -179.304 179.4801 -0.6012 0.2344 -179.8469 -0.3756 179.5744 179.7032 -0.3468 -121.4767 -0.4541 120.5155 58.5728 179.5954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.080984 0.000000 6.564381 1.528972 0.000000 4.330706 1.529935 2.524974 0.000000 7.516216 2.520715 1.520603 3.878561 0.000000 2.828675 2.502678 3.858810 1.502085 5.022861 0.000000 2.382138 3.545691 4.835504 2.501909 5.995406 1.339553 0.000000 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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 1 O 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 H 1S|2S|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 1.13247 0.85923 0.97394 0.84479 1.31476 1.08284 0.99875 0.43892 0.20703 0.35425 1.17428 0.81424 0.72870 0.59305 0.86227 0.90706 0.90105 0.04120 0.16578 0.16682 1.17426 0.81427 0.72664 0.58864 0.86394 0.90712 0.90444 0.05902 0.16955 0.14941 1.17423 0.81417 0.72704 0.63968 0.87368 0.91464 0.90713 0.07596 0.16932 0.17672 1.17422 0.81434 0.72651 0.67117 0.90300 0.91618 0.90472 0.18449 0.21167 0.19107 1.17450 0.81395 0.76729 0.48864 0.90929 0.95108 0.70687 0.01012 0.10674 0.16356 1.17439 0.81401 0.75801 0.50173 0.90102 0.92696 0.80228 0.07625 0.15862 0.25219 1.17460 0.81393 0.79652 0.30432 0.92052 0.86641 0.69334 0.08300 0.01115 0.15238 1.17416 0.81427 0.73062 0.69157 0.91439 0.91440 0.92959 0.18964 0.18902 0.22650 0.51800 0.27725 0.51712 0.27043 0.51947 0.27812 0.51903 0.27957 0.51427 0.27130 0.51806 0.27075 0.51580 0.26437 0.51528 0.27127 0.51533 0.27090 0.51586 0.20557 0.52067 0.23779 0.50754 0.24274 0.50808 0.24120 0.51475 0.26295 2.0465 -2.6073 0.0926 3.3159 -57.8826 -58.2407 -55.7201 8.4110 -2.5624 -1.0020 -0.6015 -0.9596 1.5611 8.4110 -2.5624 -1.0020 -23.3473 0.3897 -2.8721 3.2003 -24.6529 0.5679 -10.2460 3.6269 -2.0963 -0.6075 -2881.9022 -220.5458 -172.4605 38.6593 -26.6901 -6.5958 -0.5384 -12.2538 -1.5254 -557.1388 -506.8614 -71.2919 -3.9083 -0.2690 -12.0139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176378 0.000000 6.678619 1.545639 0.000000 4.402158 1.555653 2.579191 0.000000 7.656265 2.571270 1.543777 3.959519 0.000000 2.897103 2.545391 3.919321 1.505841 5.116126 0.000000 2.422032 3.657031 4.986655 2.557570 6.186945 1.364584 0.000000 1.267799 4.883351 6.319047 3.927260 7.411604 2.501120 1.493954 0.000000 2.439583 6.129480 7.495570 5.120039 8.607519 3.839248 2.563943 1.525614 0.000000 5.032014 1.109145 2.181869 2.189109 2.803712 2.759434 4.015928 5.016600 6.401454 0.000000 5.128200 1.108089 2.183936 2.186944 2.804046 2.800658 3.620326 4.761548 5.881744 1.776206 0.000000 7.043514 2.179335 1.109068 2.800900 2.181980 4.216579 5.065426 6.492018 7.503457 3.095353 2.538651 0.000000 6.970631 2.178552 1.109220 2.802414 2.182621 4.187449 5.353345 6.678647 7.914856 2.532643 3.095934 1.775421 0.000000 4.872560 2.171289 2.774685 1.111428 4.216459 2.143238 3.250268 4.521511 5.753516 2.529689 3.088554 3.093205 2.537002 0.000000 4.925911 2.193527 2.822965 1.107132 4.259179 2.160080 2.696936 4.186658 5.116812 3.104696 2.539461 2.589723 3.146744 1.782736 0.000000 8.687002 3.534873 2.202491 4.775958 1.105377 6.052431 7.111080 8.396865 9.561992 3.820301 3.819714 2.527093 2.531073 4.898933 4.946746 0.000000 7.668543 2.836000 2.198232 4.282570 1.106235 5.288825 6.206841 7.375661 8.475728 3.164481 2.616239 2.549595 3.108947 4.784741 4.478262 1.786978 0.000000 7.607613 2.839648 2.198232 4.286661 1.106254 5.270275 6.450030 7.547010 8.849407 2.619438 3.167900 3.108349 2.546849 4.445411 4.825648 1.786937 1.785655 0.000000 2.542644 2.881688 4.315527 2.236753 5.342781 1.102175 2.105501 2.668617 4.173389 2.646947 3.207209 4.845012 4.491295 2.593849 3.134527 6.329460 5.567205 5.266171 0.000000 3.370607 3.976985 5.107157 2.820944 6.364092 2.144039 1.099074 2.224935 2.702357 4.583311 3.854001 4.943598 5.529716 3.558761 2.501940 7.202889 6.326471 6.800759 3.096023 0.000000 3.168365 6.128946 7.446680 5.267966 8.474620 4.137552 2.835169 2.175248 1.107031 6.512969 5.703151 7.357951 7.999324 6.055888 5.125254 9.415794 8.213451 8.801143 4.611429 2.701056 0.000000 2.567162 6.982380 8.407807 6.036293 9.463601 4.658051 3.494972 2.167589 1.100533 7.133002 6.724341 8.490245 8.814510 6.629462 6.135300 10.454001 9.318792 9.622657 4.786231 3.778295 1.802071 0.000000 3.162613 6.478219 7.732781 5.274676 8.970216 4.137699 2.840614 2.174520 1.106996 6.844727 6.345184 7.643648 8.061266 5.783958 5.130880 9.858676 8.915899 9.283039 4.607620 2.715202 1.778890 1.801891 0.000000 5.1683590 0.4540849 0.4424380 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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3145 LenP2D= 10866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.39D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.649208035173 -387.745722122269 -0.096514087096 -387.841174076778 -0.095451954509 -387.204818776211 0.636355300567 -387.854467335508 -0.649648559297 -387.922480049213 -0.068012713705 -387.922781099022 -0.000301049809 -387.922889775651 -0.000108676629 -387.922894472075 -0.000004696424 -387.922922766150 -0.000028294075 -387.922922659635 0.000000106515 -387.922922844240 -0.000000184605 -387.922922857960 -0.000000013720 -387.922922862671 -0.000000004710 -387.922922862949 -0.000000000279 -387.922922862960 -0.000000000011 -387.922922862963 -0.000000000003 -387.922922863 17 3.864333696339e+02 -1.736821638565e+03 5.453851787545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688695. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05172357e-01 -1.02578724e+00 3.64507722e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009303943 0.054394247 -0.007629756 0.003982299 -0.002564935 -0.002817999 -0.000166775 0.002974240 0.002491858 -0.009490819 0.002081267 0.001260603 0.005837561 -0.000808408 0.000458473 0.023727769 -0.002850898 -0.010056117 -0.019731090 -0.000547181 0.006870751 0.011416734 -0.042017582 0.005473776 -0.001325956 -0.007842824 -0.005377381 0.000115199 0.007220079 -0.000302274 -0.002227275 -0.000573457 0.006081456 -0.001520718 -0.007940947 -0.000539918 0.000898678 0.000033472 -0.008082512 0.004605024 0.002082029 -0.007902320 -0.000672121 -0.006211820 0.001039245 0.007758950 -0.001421560 0.000624011 -0.001019858 -0.000396804 0.007166222 0.001082837 0.007264674 0.000116401 -0.004739748 0.008451600 0.000438531 0.001451732 -0.008440996 0.000864705 -0.004176367 0.000994602 0.007164870 -0.007378024 0.003120346 0.000895462 0.000875913 -0.006999144 0.001761914 0.054394247 0.010276107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.930351594376 -387.930368366278 -0.000016771903 -387.930368193099 0.000000173180 -387.930368422842 -0.000000229744 -387.930368439881 -0.000000017038 -387.930368440992 -0.000000001111 -387.930368441048 -0.000000000056 -387.930368441063 -0.000000000015 -387.930368441 8 3.858503672328e+02 -1.722749861232e+03 5.387060779625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686470. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -18.743012 -9.982611 -9.922355 -9.908116 -9.907524 -9.899758 -9.896866 -9.894636 -9.885057 -0.936196 -0.744229 -0.710079 -0.677884 -0.647035 -0.585440 -0.528582 -0.520614 -0.472102 -0.424676 -0.417489 -0.399969 -0.390115 -0.382129 -0.371342 -0.357199 -0.340442 -0.337151 -0.322574 -0.311614 -0.307060 -0.298953 -0.289888 -0.284830 -0.232906 -0.193463 -0.088689 0.017438 0.079656 0.084681 0.099077 0.108902 0.115584 0.129953 0.140326 0.146734 0.153774 0.156059 0.163974 0.172209 0.174265 0.181795 0.183377 0.193612 0.213485 0.216843 0.228343 0.245931 0.254841 0.256840 0.269150 0.273253 0.279052 0.286055 0.304166 0.306967 0.321874 0.341162 0.342933 0.361102 0.385624 0.404666 0.409047 0.417045 0.427241 0.437073 0.451016 0.474237 0.497027 0.523767 0.531114 0.570240 0.616664 0.665652 0.685788 0.757156 0.771401 0.822433 0.840757 0.873710 0.891546 0.906618 0.942818 0.985857 0.997418 1.014533 1.037595 1.050383 1.079918 1.094711 1.099317 1.133085 1.150873 1.176691 1.211353 1.269020 1.297430 1.358866 1.426254 1.642650 22.364477 22.488750 22.532153 22.602133 22.618415 22.653394 22.662086 22.720135 41.539923 29.117541 15.957880 15.955723 15.957097 15.954579 15.958603 15.958904 15.954853 15.957697 2.624638 1.436348 1.478006 1.462477 1.439118 1.459401 1.450166 1.237378 1.324939 1.060217 1.190890 1.288895 1.027876 1.024427 1.081872 1.446267 1.201456 1.450313 1.356580 1.462453 1.222065 1.320257 1.295076 1.046738 1.440075 2.324377 1.728077 1.692339 0.946744 1.011864 1.089131 1.027755 1.125618 1.117914 1.152419 1.142258 1.090975 1.170335 1.084619 0.985398 1.123441 1.120159 1.144913 1.267756 1.395171 1.406902 1.237200 1.113201 1.311017 1.482565 1.495848 1.372787 1.217914 1.294773 1.501714 1.266006 1.414039 1.741001 1.758035 1.545782 1.820765 1.779978 1.914334 1.864349 1.988022 1.927888 2.041507 2.700969 2.264201 2.127740 2.420074 2.240473 2.252216 2.080609 2.244313 2.673238 2.459101 2.648079 3.012155 2.919446 2.954229 3.117422 3.027021 3.058001 2.918910 2.632340 2.670444 2.523498 2.577588 2.608205 2.640161 2.548592 2.669692 2.592334 2.588994 2.597754 2.712239 2.802473 2.721464 5.120512 57.410447 57.412666 57.406022 57.404607 57.386626 57.385240 57.373078 57.394387 105.845986 3.858503672328D+02 PT1191.600S 2017-04-22T03:27:43.000+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 O C C C C C C C C H H H H H H H H H H H H H H -0.206969 -0.354463 -0.357277 -0.472578 -0.697383 -0.092038 -0.365476 0.183809 -0.774155 0.204748 0.212450 0.202409 0.201397 0.214437 0.211191 0.219826 0.213441 0.213773 0.278569 0.241544 0.249724 0.250721 0.222299 0.00000 -9.89976 -9.89687 -9.89464 -9.88506 -0.93620 -0.74423 -0.71008 -0.67788 -0.64703 -0.58544 -0.52858 -0.52061 -0.47210 -0.42468 -0.41749 -0.39997 -0.39011 -0.38213 -0.37134 -0.35720 -0.34044 -0.33715 -0.32257 -0.31161 -0.30706 -0.29895 -0.28989 -0.28483 -0.23291 -0.19346 -0.08869 0.01744 0.07966 0.08468 0.09908 0.10890 0.11558 0.12995 0.14033 0.14673 0.15377 0.15606 0.16397 0.17221 0.17426 0.18180 0.18338 0.19361 0.21349 0.21684 0.22834 0.24593 0.25484 0.25684 0.26915 0.27325 0.27905 0.28605 0.30417 0.30697 0.32187 0.34116 0.34293 0.36110 0.38562 0.40467 0.40905 0.41705 0.42724 0.43707 0.45102 0.47424 0.49703 0.52377 0.53111 0.57024 0.61666 0.66565 0.68579 0.75716 0.77140 0.82243 0.84076 0.87371 0.89155 0.90662 0.94282 0.98586 0.99742 1.01453 1.03760 1.05038 1.07992 1.09471 1.09932 1.13308 1.15087 1.17669 1.21135 1.26902 1.29743 1.35887 1.42625 1.64265 22.36448 22.48875 22.53215 22.60213 22.61842 22.65339 22.66209 22.72013 41.53992 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 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 -18.74301 -9.98261 -9.92235 -9.90812 -9.90752 -9.89976 -9.89687 -9.89464 -9.88506 -0.93620 -0.74423 -0.71008 -0.67788 -0.64703 -0.58544 -0.52858 -0.52061 -0.47210 -0.42468 -0.41749 -0.39997 -0.39011 -0.38213 -0.37134 -0.35720 -0.34044 -0.33715 -0.32257 -0.31161 -0.30706 -0.29895 -0.28989 -0.28483 -0.23291 -0.19346 -0.08869 0.01744 0.07966 0.08468 0.09908 0.10890 0.11558 0.12995 0.14033 0.14673 0.15377 0.15606 0.16397 0.17221 0.17426 0.18180 0.18338 0.19361 0.21349 0.21684 0.22834 0.24593 0.25484 0.25684 0.26915 0.27325 0.27905 0.28605 0.30417 0.30697 0.32187 0.34116 0.34293 0.36110 0.38562 0.40467 0.40905 0.41705 0.42724 0.43707 0.45102 0.47424 0.49703 0.52377 0.53111 0.57024 0.61666 0.66565 0.68579 0.75716 0.77140 0.82243 0.84076 0.87371 0.89155 0.90662 0.94282 0.98586 0.99742 1.01453 1.03760 1.05038 1.07992 1.09471 1.09932 1.13308 1.15087 1.17669 1.21135 1.26902 1.29743 1.35887 1.42625 1.64265 22.36448 22.48875 22.53215 22.60213 22.61842 22.65339 22.66209 22.72013 41.53992 0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11905 0.01609 -0.02506 0.03091 0.00228 -0.01068 -0.01439 -0.00795 0.03429 0.02395 -0.00857 -0.03257 0.00396 0.00662 0.00078 -0.02724 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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 1 O 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 H 1S|2S|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 1.13255 0.85916 0.97701 0.86445 1.32136 1.05358 0.98786 0.45332 0.22543 0.36194 1.17433 0.81427 0.72712 0.60968 0.85084 0.89701 0.89754 0.04092 0.16002 0.17716 1.17431 0.81429 0.72500 0.60679 0.85227 0.89813 0.89970 0.05654 0.16278 0.15400 1.17427 0.81419 0.72508 0.65640 0.86574 0.90670 0.90275 0.07802 0.16421 0.17727 1.17426 0.81437 0.72479 0.68607 0.89370 0.90593 0.90088 0.18396 0.20755 0.20004 1.17453 0.81399 0.76673 0.50237 0.90702 0.94030 0.69984 0.00272 0.10357 0.16888 1.17442 0.81406 0.75568 0.51924 0.89705 0.91492 0.79727 0.04431 0.14377 0.25987 1.17468 0.81397 0.79530 0.33234 0.91385 0.84884 0.68283 0.07029 0.01489 0.15815 1.17421 0.81427 0.72759 0.71679 0.90260 0.91915 0.91141 0.19630 0.21643 0.20304 0.51316 0.28714 0.51293 0.27910 0.51411 0.28891 0.51372 0.29154 0.50727 0.28673 0.51326 0.27598 0.51106 0.27096 0.51061 0.27748 0.51063 0.27723 0.50947 0.22568 0.51394 0.25751 0.50429 0.26231 0.50636 0.23958 0.50412 0.26190 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 O C C C C C C C C H H H H H H H H H H H H H H -0.236662 -0.348897 -0.343801 -0.464620 -0.691553 -0.079947 -0.320601 0.194864 -0.781793 0.199693 0.207967 0.196978 0.194742 0.206004 0.210758 0.217980 0.211909 0.212137 0.264848 0.228554 0.233391 0.254065 0.233983 0.00000 8.28596370e-01 -1.13296107e+00 1.14376645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1061 -2.8797 0.2907 3.5795 -57.3324 -58.5575 -56.2324 9.1472 -2.9354 -0.5756 0.0417 -1.1834 1.1418 9.1472 -2.9354 -0.5756 -21.4223 -0.0897 -2.0543 2.4300 -26.4696 4.6626 -7.8258 2.5345 -0.5686 -1.6893 -3002.6069 -233.7760 -162.5943 40.3074 -50.7520 -6.7442 -2.3007 -22.3082 -4.1346 -579.9315 -535.1504 -69.2338 1.7818 -7.8273 -9.8774 0 -387.9303684 7.768E-9 1.378E-5 0.0309845,-0.879849,0.8488645,6.8006979,-2.1823732,-0.4279111 C01 [X(C8H14O1)] 0.8285964 -1.1329611 0.1143766 @ -0.000010427 -0.000004089 -0.000012387 0.000002267 -0.000008775 -0.000014321 -0.000006617 0.000006319 0.000003577 0.000007121 0.000006300 0.000015954 0.000002372 -0.000002354 0.000003497 0.000002351 -0.000001347 -0.000003455 0.000001594 -0.000005686 -0.000010993 0.000030005 -0.000001625 0.000012120 0.000039268 -0.000022679 0.000072422 -0.000001976 0.000002665 0.000000545 -0.000000553 0.000002236 0.000003318 -0.000001209 -0.000003584 -0.000000266 0.000003014 -0.000000802 -0.000001122 0.000001313 -0.000004583 -0.000007999 -0.000003042 -0.000000468 0.000002378 0.000001767 0.000001831 -0.000001165 0.000000297 0.000000191 0.000001512 -0.000001244 0.000003340 0.000001455 0.000000244 0.000003921 -0.000003340 -0.000002266 0.000004429 -0.000000155 -0.000020018 0.000018288 -0.000016182 -0.000023460 -0.000007508 -0.000017632 -0.000020803 0.000013979 -0.000027763 112.08500000000001 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000015475 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-423.inp" -scrdir="/scratch/" chk=000015475-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 000015475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000072 0.000015 0.011278 0.003815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464333e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.2630338505 118 272 118 35 35 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176378 0.000000 6.678619 1.545639 0.000000 4.402159 1.555653 2.579191 0.000000 7.656265 2.571270 1.543777 3.959519 0.000000 2.897104 2.545391 3.919321 1.505841 5.116126 0.000000 2.422032 3.657030 4.986655 2.557570 6.186945 1.364584 0.000000 1.267799 4.883351 6.319047 3.927261 7.411605 2.501120 1.493954 0.000000 2.439584 6.129479 7.495569 5.120039 8.607520 3.839248 2.563943 1.525613 0.000000 5.032014 1.109145 2.181869 2.189109 2.803712 2.759434 4.015928 5.016600 6.401453 0.000000 5.128200 1.108088 2.183936 2.186944 2.804047 2.800658 3.620326 4.761548 5.881744 1.776205 0.000000 7.043514 2.179335 1.109069 2.800901 2.181981 4.216579 5.065425 6.492018 7.503456 3.095353 2.538651 0.000000 6.970631 2.178552 1.109220 2.802414 2.182621 4.187448 5.353344 6.678647 7.914856 2.532642 3.095933 1.775421 0.000000 4.872560 2.171289 2.774684 1.111428 4.216459 2.143238 3.250268 4.521511 5.753516 2.529690 3.088554 3.093205 2.537002 0.000000 4.925911 2.193527 2.822966 1.107133 4.259179 2.160079 2.696935 4.186658 5.116811 3.104696 2.539461 2.589724 3.146744 1.782736 0.000000 8.687002 3.534873 2.202491 4.775957 1.105377 6.052431 7.111079 8.396866 9.561992 3.820301 3.819715 2.527094 2.531073 4.898933 4.946746 0.000000 7.668543 2.836000 2.198233 4.282570 1.106235 5.288825 6.206841 7.375662 8.475728 3.164481 2.616239 2.549594 3.108946 4.784742 4.478263 1.786978 0.000000 7.607614 2.839649 2.198232 4.286661 1.106254 5.270276 6.450030 7.547011 8.849407 2.619438 3.167901 3.108350 2.546849 4.445411 4.825649 1.786937 1.785656 0.000000 2.542644 2.881687 4.315526 2.236752 5.342780 1.102175 2.105501 2.668618 4.173389 2.646947 3.207209 4.845012 4.491294 2.593849 3.134526 6.329460 5.567205 5.266171 0.000000 3.370608 3.976985 5.107156 2.820944 6.364092 2.144039 1.099074 2.224935 2.702357 4.583311 3.854001 4.943598 5.529716 3.558761 2.501939 7.202889 6.326471 6.800759 3.096023 0.000000 3.168366 6.128945 7.446679 5.267966 8.474620 4.137551 2.835168 2.175248 1.107031 6.512969 5.703150 7.357951 7.999323 6.055887 5.125253 9.415794 8.213451 8.801143 4.611429 2.701056 0.000000 2.567163 6.982380 8.407807 6.036294 9.463601 4.658051 3.494973 2.167589 1.100534 7.133002 6.724341 8.490245 8.814510 6.629463 6.135300 10.454001 9.318792 9.622657 4.786231 3.778295 1.802072 0.000000 3.162613 6.478219 7.732780 5.274676 8.970216 4.137698 2.840613 2.174518 1.106995 6.844727 6.345183 7.643647 8.061265 5.783958 5.130880 9.858676 8.915899 9.283038 4.607619 2.715202 1.778889 1.801891 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:5,9,3,2,4,6,7,8,1/CRV:6.3,7.3,8.3,9.1/rA:23O1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 5.1683578 0.4540850 0.4424380 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= 3403 NPrTT= 16884 LenC2= 3145 LenP2D= 10866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.39D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.671040795795 -387.759211232784 -0.088170436989 -387.824578418036 -0.065367185253 -387.384955756084 0.439622661953 -387.892682460557 -0.507726704473 -387.925906699323 -0.033224238766 -387.930262895131 -0.004356195808 -387.930336847190 -0.000073952059 -387.930350080028 -0.000013232838 -387.930368112848 -0.000018032820 -387.930367971405 0.000000141443 -387.930368189481 -0.000000218076 -387.930368209373 -0.000000019892 -387.930368214009 -0.000000004636 -387.930368214260 -0.000000000251 -387.930368214283 -0.000000000023 -387.930368214286 -0.000000000003 -387.930368214 17 3.858503671574e+02 -1.722749839012e+03 5.387060697902e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686670. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25682282. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 1.93D+02 1.12D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 5.70D+01 2.06D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 9.71D-02 4.63D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 2.63D-05 6.24D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.09D-09 4.25D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 2.34D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.658 2.236 82.222 -7.799 -3.039 67.491 190.420 -1.272 155.194 -20.365 -11.525 109.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.900S 2017-04-22T03:30:06.000+02:00 -18.74301 -9.98261 -9.92236 -9.90812 -9.90752 -9.89976 -9.89687 -9.89464 -9.88506 -0.93620 -0.74423 -0.71008 -0.67788 -0.64703 -0.58544 -0.52858 -0.52061 -0.47210 -0.42468 -0.41749 -0.39997 -0.39011 -0.38213 -0.37134 -0.35720 -0.34044 -0.33715 -0.32257 -0.31161 -0.30706 -0.29895 -0.28989 -0.28483 -0.23291 -0.19346 -0.08869 0.01744 0.07966 0.08468 0.09908 0.10890 0.11558 0.12995 0.14033 0.14673 0.15377 0.15606 0.16397 0.17221 0.17426 0.18180 0.18338 0.19361 0.21349 0.21684 0.22834 0.24593 0.25484 0.25684 0.26915 0.27325 0.27905 0.28605 0.30417 0.30697 0.32187 0.34116 0.34293 0.36111 0.38562 0.40467 0.40905 0.41704 0.42724 0.43707 0.45102 0.47424 0.49703 0.52377 0.53111 0.57024 0.61666 0.66565 0.68579 0.75715 0.77140 0.82243 0.84076 0.87371 0.89155 0.90662 0.94282 0.98586 0.99742 1.01453 1.03759 1.05038 1.07992 1.09471 1.09932 1.13308 1.15087 1.17669 1.21135 1.26902 1.29743 1.35887 1.42625 1.64265 22.36448 22.48875 22.53215 22.60213 22.61842 22.65339 22.66209 22.72013 41.53992 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 O C C C C C C C C H H H H H H H H H H H H H H -0.236665 -0.348890 -0.343790 -0.464626 -0.691556 -0.079955 -0.320610 0.194879 -0.781799 0.199690 0.207968 0.196974 0.194739 0.206005 0.210759 0.217980 0.211908 0.212137 0.264853 0.228556 0.233392 0.254066 0.233984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.236665 0.058768 0.047923 -0.047861 -0.049531 0.184897 -0.092053 0.194879 -0.060356 0.00000 8.13071534e-01 -1.14586475e+00 9.55673930e-02 1.33657564e+02 2.23637346e+00 8.22224863e+01 -7.79860932e+00 -3.03944725e+00 6.74907996e+01 -14.3409 -7.3321 -0.0007 0.0002 0.0004 0.8719 32.7212 58.1912 66.7804 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 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