Gaussian 09 GINC-KIMIK2035 CBGUSER 000235577 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13684.inp" -scrdir="/scratch/" chk=000235577.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000235577 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 30 18 19 31 19 6 7 20 21 8 9 10 11 12 18 16 22 13 23 14 24 17 25 15 26 15 27 19 17 28 29 1.3815 0.996 1.2139 1.3819 0.9946 1.2114 1.5043 1.5066 1.112 1.1205 1.4108 1.4062 1.4053 1.4036 1.4094 1.4746 1.3942 1.0896 1.3935 1.0884 1.3941 1.0949 1.392 1.0953 1.4058 1.0939 1.4041 1.094 1.4738 1.4008 1.0912 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 18 19 6 6 6 7 7 20 5 5 8 5 5 10 6 6 12 6 6 16 7 7 13 7 7 14 8 8 17 10 10 15 11 11 15 13 13 14 9 9 17 12 12 16 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 31 7 20 21 20 21 21 8 9 9 10 11 11 12 18 18 16 22 22 13 23 23 14 24 24 17 25 25 15 26 26 15 27 27 14 19 19 17 28 28 16 29 29 2 8 8 4 15 15 111.9822 111.9905 111.1049 110.7113 110.469 110.0911 110.2031 104.0475 122.3792 118.726 118.8947 120.1601 119.9323 119.906 119.8399 121.5043 118.655 120.7885 119.5973 119.6138 120.0687 120.1477 119.7831 120.175 119.7249 120.0999 120.5882 119.1596 120.2522 119.8844 120.6223 119.4933 119.8306 120.5752 119.5942 120.1352 118.289 121.5758 120.255 119.9029 119.842 119.6317 120.2056 120.1626 117.8959 111.3496 130.7515 118.7353 111.758 129.5067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 7 7 20 20 21 21 6 6 20 20 21 21 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 12 12 6 6 22 22 7 7 23 23 7 7 24 24 8 8 25 25 10 10 26 26 11 11 27 27 13 13 14 14 9 9 28 28 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 2 8 4 15 8 9 8 9 8 9 10 11 10 11 10 11 12 18 12 18 16 22 16 22 13 23 13 23 14 24 14 24 17 25 17 25 1 2 1 2 17 28 17 28 15 26 15 26 15 27 15 27 16 29 16 29 14 19 14 19 13 19 13 19 3 4 3 4 12 29 12 29 0.196 179.6306 -0.0255 179.9786 -89.5636 90.3381 147.7811 -32.3172 33.0654 -147.0329 -78.0319 102.4202 44.9809 -134.567 159.1856 -20.3623 179.366 -0.957 -0.5355 179.1415 -179.5674 0.2002 0.3377 -179.8947 -179.5227 0.7214 0.0253 -179.7306 179.4726 -0.6802 -0.0764 179.7707 0.4363 -179.4821 -179.2499 0.8317 168.6191 -12.0405 -11.7001 167.6403 -0.0317 179.8999 -179.7992 0.1323 0.0563 -179.9571 179.8131 -0.2004 0.0453 -179.948 -179.8013 0.2054 -0.1266 179.9788 179.791 -0.1037 -0.0876 179.9405 179.9257 -0.0462 0.0367 -179.9924 -179.97 0.001 -179.9923 0.0124 0.0362 -179.9591 -0.0767 179.818 179.9917 -0.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8463 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.11D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00379 0.00828 0.01110 0.01454 0.01505 0.01758 0.01782 0.01930 0.01932 0.01946 0.02041 0.02055 0.02079 0.02091 0.02092 0.02102 0.02117 0.02124 0.02128 0.02132 0.02150 0.02203 0.02511 0.05487 0.06269 0.06326 0.07177 0.10113 0.13604 0.15399 0.15876 0.15995 0.16000 0.16000 0.16003 0.16014 0.16017 0.16033 0.16298 0.20266 0.21981 0.22004 0.22592 0.22943 0.23985 0.24062 0.24321 0.25000 0.25030 0.25172 0.25484 0.26923 0.29559 0.31650 0.31749 0.32409 0.32846 0.34228 0.34343 0.34373 0.34403 0.34682 0.34847 0.34935 0.34995 0.35297 0.36628 0.39800 0.41320 0.41640 0.41827 0.43596 0.44773 0.44914 0.45145 0.45650 0.45838 0.46575 0.47753 0.48414 0.48607 0.48770 0.52118 0.72548 0.87220 0.98603 RFO step: Lambda=-3.23301153D-08. 1 2 3 0.00165655 0.00000164 0.00000000 0.00000131 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66118 1.87974 2.37474 2.65960 1.87950 2.37410 2.88442 2.89589 2.09368 2.08204 2.70870 2.67929 2.68506 2.68044 2.68867 2.81586 2.66755 2.07205 2.65847 2.07099 2.66211 2.06856 2.65961 2.06505 2.68241 2.06942 2.68064 2.06648 2.80426 2.67055 2.07045 2.06902 1.88717 1.89117 1.99085 1.88166 1.92690 1.88921 1.89359 1.87815 2.16088 2.06754 2.05445 2.11028 2.10023 2.07200 2.09508 2.12074 2.06689 2.12979 2.06879 2.08461 2.10795 2.08799 2.08723 2.10990 2.07969 2.09348 2.11260 2.06690 2.10367 2.09593 2.11657 2.07069 2.09381 2.10870 2.08066 2.08672 2.06422 2.13225 2.09122 2.09252 2.09944 2.08314 2.09675 2.10328 2.09577 1.96063 2.22668 2.11404 1.96795 2.20119 0.00308 3.13058 0.00125 3.14122 -1.31143 1.80272 2.87317 -0.29586 0.82601 -2.34302 -0.85861 2.32293 1.23574 -1.86590 -3.01418 0.16737 3.10008 -0.07515 -0.01426 3.09369 -3.10761 0.03698 0.00823 -3.13037 -3.09203 0.05556 0.01024 -3.12536 3.08957 -0.06896 -0.01293 3.11172 0.00888 -3.13821 -3.10010 0.03599 3.00823 -0.14875 -0.16648 2.95973 0.00352 -3.13910 -3.14109 -0.00052 -0.00072 3.13936 3.13487 -0.00823 0.00608 3.14133 -3.11844 0.01681 0.00309 3.13920 -3.13288 0.00322 -0.00630 3.13840 3.13676 -0.00172 0.00365 -3.14118 -3.13171 0.00665 -3.13810 0.00177 0.00669 -3.13663 -0.00926 3.13785 3.13337 -0.00272 -0.00001 -0.00001 0.00004 0.00000 -0.00001 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0.00000 0.00004 0.00000 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00010 0.00006 -0.00007 0.00007 0.00006 -0.00002 -0.00018 0.00012 0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00010 -0.00008 -0.00004 0.00003 0.00001 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00036 -0.00035 -0.00013 0.00012 0.00090 0.00072 0.00083 0.00066 0.00086 0.00069 -0.00118 -0.00140 -0.00112 -0.00134 -0.00107 -0.00129 -0.00008 -0.00025 0.00009 -0.00008 0.00000 -0.00001 -0.00017 -0.00017 -0.00021 -0.00018 0.00000 0.00004 0.00013 0.00018 -0.00008 -0.00003 0.00003 0.00010 0.00019 0.00026 -0.00298 -0.00297 -0.00315 -0.00314 0.00012 0.00006 0.00013 0.00006 0.00012 -0.00008 0.00008 -0.00012 0.00004 0.00008 -0.00001 0.00003 -0.00008 -0.00005 -0.00015 -0.00012 -0.00016 -0.00014 0.00004 0.00005 0.00008 0.00007 0.00004 0.00002 -0.00022 0.00006 -0.00020 0.00007 0.00000 -0.00003 0.00007 0.00003 2.66110 1.87973 2.37480 2.65957 1.87948 2.37415 2.88447 2.89589 2.09365 2.08205 2.70870 2.67923 2.68510 2.68046 2.68868 2.81585 2.66758 2.07204 2.65842 2.07099 2.66216 2.06856 2.65963 2.06506 2.68245 2.06943 2.68063 2.06648 2.80422 2.67053 2.07045 2.06902 1.88722 1.89113 1.99075 1.88172 1.92683 1.88928 1.89366 1.87813 2.16071 2.06766 2.05450 2.11029 2.10022 2.07201 2.09506 2.12084 2.06681 2.12975 2.06882 2.08462 2.10794 2.08795 2.08728 2.10988 2.07966 2.09353 2.11258 2.06692 2.10367 2.09594 2.11661 2.07063 2.09381 2.10870 2.08066 2.08672 2.06423 2.13223 2.09124 2.09252 2.09943 2.08315 2.09676 2.10326 2.09580 1.96062 2.22667 2.11402 1.96800 2.20116 0.00272 3.13023 0.00111 3.14134 -1.31054 1.80345 2.87400 -0.29521 0.82687 -2.34233 -0.85980 2.32153 1.23462 -1.86724 -3.01526 0.16607 3.10000 -0.07540 -0.01417 3.09361 -3.10761 0.03697 0.00806 -3.13054 -3.09225 0.05538 0.01024 -3.12532 3.08971 -0.06877 -0.01301 3.11169 0.00892 -3.13811 -3.09991 0.03625 3.00525 -0.15172 -0.16962 2.95659 0.00364 -3.13904 -3.14096 -0.00046 -0.00061 3.13928 3.13496 -0.00834 0.00611 3.14141 -3.11845 0.01684 0.00302 3.13915 -3.13303 0.00310 -0.00646 3.13826 3.13680 -0.00167 0.00373 -3.14111 -3.13167 0.00667 -3.13832 0.00182 0.00648 -3.13656 -0.00925 3.13782 3.13343 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.009644 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.671324e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 30 18 19 31 19 6 7 20 21 8 9 10 11 12 18 16 22 13 23 14 24 17 25 15 26 15 27 19 17 28 29 1.4082 0.9947 1.2567 1.4074 0.9946 1.2563 1.5264 1.5324 1.1079 1.1018 1.4334 1.4178 1.4209 1.4184 1.4228 1.4901 1.4116 1.0965 1.4068 1.0959 1.4087 1.0946 1.4074 1.0928 1.4195 1.0951 1.4185 1.0935 1.484 1.4132 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 18 19 6 6 6 7 7 20 5 5 8 5 5 10 6 6 12 6 6 16 7 7 13 7 7 14 8 8 17 10 10 15 11 11 15 13 13 14 9 9 17 12 12 16 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 31 7 20 21 20 21 21 8 9 9 10 11 11 12 18 18 16 22 22 13 23 23 14 24 24 17 25 25 15 26 26 15 27 27 14 19 19 17 28 28 16 29 29 2 8 8 4 15 15 108.1271 108.3559 114.0673 107.8113 110.4032 108.2437 108.4948 107.6102 123.8096 118.4614 117.7112 120.9103 120.3344 118.7167 120.0391 121.5094 118.4243 122.0277 118.5328 119.4392 120.7766 119.6331 119.5894 120.8882 119.1572 119.9475 121.0429 118.4249 120.5314 120.0878 121.2705 118.6416 119.9665 120.8195 119.213 119.56 118.2709 122.1688 119.8181 119.8928 120.2891 119.3553 120.1349 120.509 120.079 112.3359 127.5794 121.1256 112.7554 126.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 7 7 20 20 21 21 6 6 20 20 21 21 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 12 12 6 6 22 22 7 7 23 23 7 7 24 24 8 8 25 25 10 10 26 26 11 11 27 27 13 13 14 14 9 9 28 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 18 18 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 2 8 4 15 8 9 8 9 8 9 10 11 10 11 10 11 12 18 12 18 16 22 16 22 13 23 13 23 14 24 14 24 17 25 17 25 1 2 1 2 17 28 17 28 15 26 15 26 15 27 15 27 16 29 16 29 14 19 14 19 13 19 13 19 3 4 3 4 12 29 12 0.1765 179.3691 0.0714 179.9784 -75.1395 103.2883 164.6205 -16.9517 47.3272 -134.245 -49.1949 133.0943 70.8025 -106.9082 -172.6999 9.5894 177.6217 -4.3056 -0.8171 177.2556 -178.0528 2.1186 0.4716 -179.3569 -177.1604 3.1832 0.5866 -179.0697 177.0196 -3.951 -0.7408 178.2886 0.5089 -179.8063 -177.6227 2.0621 172.3586 -8.523 -9.5385 169.5799 0.2016 -179.8571 -179.9714 -0.03 -0.0414 179.8722 179.6151 -0.4713 0.3482 179.9852 -178.6736 0.9634 0.1773 179.8627 -179.5009 0.1845 -0.361 179.8172 179.7231 -0.0987 0.2091 -179.9763 -179.4337 0.3809 -179.8001 0.1014 0.383 -179.7155 -0.5303 179.7855 179.5286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.225143 0.000000 7.854692 6.910706 0.000000 8.774255 7.867029 2.233103 0.000000 4.338281 2.875310 6.443693 6.597794 0.000000 3.675142 3.025643 7.174607 7.237537 1.504313 0.000000 4.804368 3.409499 4.973667 5.113138 1.506566 2.482905 0.000000 2.359279 2.446466 7.525393 7.884041 2.554656 1.410777 3.349971 0.000000 4.775399 4.418762 7.873339 7.552817 2.504713 1.406166 3.305927 2.425847 0.000000 5.938023 4.773863 4.787343 4.317185 2.524293 3.213223 1.405306 4.269657 3.492068 0.000000 4.582359 3.109419 4.116770 4.846141 2.519948 3.426115 1.403604 3.834694 4.484541 2.431434 0.000000 2.666295 3.641130 8.487028 8.731728 3.837606 2.440351 4.573194 1.409375 2.791550 5.273291 5.091951 0.000000 6.727157 5.648471 3.659533 2.926427 3.804578 4.468332 2.424667 5.349775 4.748256 1.393482 2.803321 6.293151 0.000000 5.566594 4.333011 2.722683 3.663144 3.802777 4.625303 2.425010 5.010382 5.521529 2.805018 1.394089 6.143196 2.435077 0.000000 6.567489 5.468593 2.364706 2.431253 4.304575 5.051574 2.798040 5.663613 5.631768 2.422847 2.421211 6.678055 1.405803 1.404069 0.000000 4.927357 5.165467 8.790610 8.431155 3.796881 2.434782 4.534195 2.801771 1.394211 4.663172 5.588678 2.414158 5.787812 6.558763 6.645819 0.000000 4.054007 4.855681 9.074888 8.986088 4.323487 2.819803 5.060029 2.433213 2.423697 5.441478 5.847369 1.391975 6.487574 6.833453 7.117944 1.400847 0.000000 1.381457 1.213929 7.256247 8.026207 2.987054 2.517745 3.597929 1.474621 3.791564 4.805413 3.556674 2.480741 5.731189 4.733084 5.702163 4.275840 3.767085 0.000000 7.761166 6.786382 1.381941 1.211353 5.777949 6.479159 4.271447 7.029594 6.987124 3.756589 3.782699 7.962230 2.472286 2.512097 1.473807 7.920176 8.371348 7.021205 0.000000 5.338848 3.819096 7.025173 6.945735 1.111974 2.163936 2.158050 3.411298 2.656503 2.739304 3.324973 4.566230 4.081605 4.497064 4.799296 4.027081 4.813871 3.978633 6.240154 0.000000 4.014920 2.153503 6.723429 7.193627 1.120533 2.167368 2.165951 2.730661 3.377853 3.424737 2.629710 4.109277 4.571455 4.010667 4.804841 4.554478 4.850863 2.643955 6.256946 1.759817 0.000000 5.762180 5.125824 7.897738 7.336496 2.693104 2.162858 3.363373 3.414598 1.089587 3.219409 4.705222 3.881102 4.489292 5.653055 5.565386 2.152294 3.408128 4.675825 6.885872 2.439753 3.683788 0.000000 6.413085 5.345472 5.759720 4.990380 2.732887 3.202288 2.166959 4.447417 3.052728 1.088358 3.418756 5.306694 2.152433 3.893371 3.409015 4.207602 5.213900 5.251502 4.623692 2.609476 3.778322 2.492969 0.000000 3.967957 2.285211 4.760191 5.798387 2.721497 3.568613 2.166320 3.671197 4.832622 3.422285 1.094907 4.977536 3.898204 2.161784 3.415654 5.875747 5.939769 2.997598 4.670768 3.618154 2.385142 5.206766 4.321860 0.000000 2.272218 3.871400 8.948539 9.375938 4.717281 3.427755 5.387033 2.165725 3.886825 6.174750 5.689798 1.095311 7.104339 6.687946 7.334856 3.410667 2.161840 2.671645 8.558466 5.520699 4.820025 4.976388 6.306111 5.430732 0.000000 7.682738 6.699724 4.020192 2.631915 4.688481 5.246831 3.420914 6.196179 5.279633 2.165910 3.897106 7.021286 1.093857 3.422245 2.164934 6.227087 7.039445 6.711458 2.665310 4.817149 5.539575 4.874990 2.491278 4.992003 7.866617 0.000000 5.805447 4.645540 2.360374 3.944100 4.684539 5.481630 3.420501 5.669405 6.476747 3.898923 2.166044 6.780619 3.423317 1.093958 2.164548 7.459750 7.596916 5.148141 2.733049 5.432491 4.704721 6.685058 4.987272 2.499666 7.189061 4.319698 0.000000 5.985119 6.243935 9.463482 8.877007 4.661081 3.421161 5.332252 3.892988 2.156735 5.229824 6.473810 3.402664 6.295773 7.364425 7.288041 1.091219 2.162049 5.367014 8.494436 4.715182 5.491217 2.476641 4.596836 6.852860 4.312135 6.569888 8.309317 0.000000 4.673231 5.781000 9.924870 9.793682 5.412365 3.908780 6.112127 3.420696 3.410236 6.425993 6.863850 2.156090 7.406736 7.791577 8.037820 2.163619 1.088983 4.636033 9.227795 5.879586 5.921864 4.305816 6.160938 6.945920 2.491677 7.891672 8.522898 2.491020 0.000000 0.995986 2.327025 7.914826 9.064645 4.898048 4.468004 5.274366 3.244289 5.661877 6.491181 4.815164 3.658533 7.191722 5.723464 6.858701 5.900264 5.047798 1.982541 7.986969 5.907659 4.399079 6.605590 7.069983 4.033884 3.202295 8.194048 5.787278 6.966163 5.647016 0.000000 8.758023 7.881683 0.994619 2.340938 7.418348 8.128518 5.937339 8.474322 8.776767 5.654687 5.111087 9.391624 4.435971 3.717016 3.246876 9.659469 9.947447 8.212717 1.982020 7.973613 7.715050 8.773594 6.577357 5.742517 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85945 0.94760 0.88192 1.24550 1.06604 1.15717 0.48588 0.29036 0.37775 1.13242 0.85923 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310025 0.000000 8.072587 6.790512 0.000000 8.334265 7.418224 2.321004 0.000000 4.447626 2.883318 6.562658 6.656490 0.000000 3.747367 3.018563 7.497254 7.299041 1.526371 0.000000 4.755332 3.187209 5.068038 5.150630 1.532439 2.566314 0.000000 2.407991 2.466477 7.823155 7.719115 2.611363 1.433384 3.349251 0.000000 4.842380 4.422299 8.372718 7.847574 2.530356 1.417817 3.507869 2.440261 0.000000 5.379024 4.285869 4.856635 4.312014 2.569882 3.087074 1.420874 3.872327 3.605236 0.000000 5.063036 3.185506 4.194003 4.890974 2.560449 3.743886 1.418428 4.252413 4.848809 2.442856 0.000000 2.711320 3.689900 8.917947 8.581451 3.900849 2.474005 4.617005 1.422783 2.805078 4.861484 5.598790 0.000000 6.183091 5.148496 3.712926 2.906367 3.864814 4.443335 2.458376 5.050176 4.967649 1.406803 2.822498 5.984922 0.000000 5.913109 4.276184 2.785284 3.713198 3.860709 4.926787 2.459278 5.351615 5.937716 2.824609 1.408730 6.603409 2.452316 0.000000 6.430867 5.152342 2.408017 2.445065 4.377018 5.216516 2.845481 5.695255 5.993064 2.448714 2.448073 6.777727 1.419470 1.418533 0.000000 5.003308 5.203576 9.403655 8.700834 3.849312 2.475003 4.735584 2.833918 1.411606 4.657696 6.063277 2.434738 5.920576 7.086164 7.031816 0.000000 4.116247 4.910303 9.651304 9.040554 4.390777 2.866327 5.193522 2.463804 2.444101 5.200450 6.381155 1.407405 6.375368 7.376649 7.380741 1.413192 0.000000 1.408237 1.256657 7.382941 7.666527 3.062971 2.550984 3.506244 1.490088 3.823639 4.307608 3.913080 2.502593 5.268526 4.953670 5.554040 4.322492 3.807388 0.000000 7.593002 6.457691 1.407397 1.256319 5.860210 6.655757 4.328854 7.062098 7.377685 3.790361 3.822900 8.065947 2.492466 2.540837 1.483952 8.345615 8.658559 6.858044 0.000000 5.488762 3.928435 7.009638 6.997820 1.107930 2.142867 2.153816 3.470515 2.570489 2.925333 3.176903 4.609017 4.212816 4.393218 4.815633 3.977886 4.818811 4.109017 6.264169 0.000000 4.261709 2.337436 6.801485 7.237318 1.101769 2.171699 2.152544 2.855023 3.332327 3.453470 2.611351 4.224486 4.610000 4.017975 4.841128 4.559376 4.920937 2.863672 6.306017 1.783259 0.000000 5.835167 5.118839 8.415560 7.826805 2.696027 2.167404 3.621249 3.432956 1.096482 3.629130 4.979764 3.901541 4.966993 6.030035 6.030548 2.171725 3.434589 4.711343 7.393366 2.278588 3.575441 0.000000 5.552360 4.761800 5.831824 4.973133 2.774399 2.846974 2.181692 3.737820 2.943617 1.095919 3.437542 4.487740 2.168570 3.920495 3.439604 3.862141 4.548390 4.527149 4.660166 2.953455 3.821775 2.914673 0.000000 4.980599 2.822413 4.836408 5.851172 2.751346 4.000126 2.173271 4.398225 5.222446 3.433401 1.094636 5.805079 3.916940 2.173097 3.440323 6.449023 6.696751 3.822280 4.710213 3.381085 2.341421 5.395625 4.340368 0.000000 2.289670 3.924219 9.339187 9.080238 4.774893 3.453480 5.381289 2.167637 3.897697 5.652427 6.202446 1.092778 6.656914 7.135175 7.344138 3.431124 2.176597 2.675453 8.560297 5.576992 4.958312 4.994170 5.369233 6.343611 0.000000 6.891924 6.099699 4.053593 2.571841 4.753504 5.139580 3.457462 5.729177 5.443604 2.185790 3.917410 6.483493 1.095090 3.436521 2.168940 6.239652 6.719315 6.080586 2.669737 5.015046 5.589999 5.397520 2.516455 5.011832 7.145194 0.000000 6.450747 4.753539 2.419005 4.014463 4.740341 5.858593 3.453195 6.184871 6.943878 3.918072 2.181475 7.460345 3.439205 1.093533 2.173066 8.098677 8.326634 5.584339 2.758874 5.275146 4.706265 7.049284 5.013930 2.515503 7.909638 4.331181 0.000000 6.067192 6.282666 10.159049 9.285322 4.706109 3.460100 5.568239 3.929483 2.175921 5.343090 6.944047 3.431286 6.558607 7.924304 7.764084 1.095633 2.181599 5.417968 9.031043 4.636742 5.468176 2.496573 4.422174 7.376408 4.343751 6.751274 8.965934 0.000000 4.728542 5.844349 10.562170 9.844285 5.485486 3.961198 6.252166 3.454193 3.440093 6.169685 7.432428 2.174112 7.276867 8.381153 8.318967 2.183321 1.094878 4.675959 9.539152 5.889278 5.999897 4.343068 5.461678 7.757983 2.512226 7.525211 9.328197 2.521632 0.000000 0.994714 2.351844 7.974936 8.482139 4.945749 4.491435 5.129065 3.258188 5.691569 5.861021 5.166725 3.699735 6.540161 5.927472 6.577796 5.956172 5.106334 1.960671 7.663513 6.016958 4.596507 6.635135 6.186881 4.950727 3.244215 7.304634 6.304867 7.030428 5.712271 0.000000 8.914977 7.733958 0.994586 2.373666 7.519031 8.414431 6.010341 8.721946 9.244385 5.685547 5.183472 9.766186 4.443247 3.775301 3.257686 10.235641 10.474990 8.291067 1.962550 7.945446 7.787751 9.273477 6.604057 5.828052 10.161343 4.589397 3.384433 10.959891 11.352999 8.802779 0.000000 0.7020558 0.1921069 0.1740124 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= 205 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8418 LenP2D= 27637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -878.247725480070 -878.235981186629 0.011744293441 -878.481049270909 -0.245068084280 -878.481811257319 -0.000761986410 -878.592687224915 -0.110875967595 -878.607701067065 -0.015013842150 -878.608066693362 -0.000365626297 -878.608237239508 -0.000170546146 -878.608246771323 -0.000009531815 -878.608308261775 -0.000061490452 -878.608308143180 0.000000118595 -878.608308746558 -0.000000603379 -878.608308889495 -0.000000142937 -878.608308922698 -0.000000033202 -878.608308925758 -0.000000003060 -878.608308925909 -0.000000000151 -878.608308925935 -0.000000000026 -878.608308925947 -0.000000000012 -878.608308926 18 8.753754428557e+02 -4.693859359229e+03 1.619245897009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21493422e+00 -6.16281637e-02 2.03068735e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014641482 0.003088032 0.026951790 -0.031375399 0.038735637 -0.048183934 0.000429787 0.030289301 0.008089582 -0.037497773 -0.061155358 -0.001658505 0.006640468 0.015430854 -0.023573701 0.000843517 -0.001288179 -0.010718347 0.004744924 0.001828276 -0.006847345 -0.000197561 0.000906061 0.001893963 -0.002923538 -0.001264859 -0.002537084 -0.000344306 -0.004016375 -0.000102462 0.003220281 0.010304194 0.001352153 0.007158643 0.006582216 0.010347983 -0.005628996 -0.009927538 -0.000114298 -0.004023053 0.010467608 0.005088176 -0.006366221 -0.003375365 0.001932489 0.002189933 -0.012705166 0.000584892 0.005873345 -0.005241397 0.005851847 0.023527519 -0.022535653 0.033134924 0.025259401 0.039236899 0.000439653 -0.000492123 -0.004412574 0.005751394 -0.005038576 -0.010217471 0.005849593 -0.001632730 -0.001090585 -0.003573372 0.001850949 -0.003913265 -0.002416543 -0.000553824 -0.001297704 -0.001450605 -0.001347119 -0.000496364 -0.001760740 -0.001888755 0.000079847 0.000537479 -0.000699152 -0.001023678 -0.000250316 0.000483374 -0.003207730 -0.000321356 0.002714213 -0.001641511 0.002480525 -0.001790482 -0.003565313 -0.004646872 0.002221771 -0.004572840 -0.002130960 0.061155358 0.014134095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.623313863611 -878.623505002777 -0.000191139166 -878.623505293404 -0.000000290627 -878.623466178781 0.000039114623 -878.623462062032 0.000004116749 -878.623466951328 -0.000004889296 -878.623466924460 0.000000026867 -878.623467018973 -0.000000094513 -878.623467021705 -0.000000002732 -878.623467021931 -0.000000000225 -878.623467021985 -0.000000000054 -878.623467021955 0.000000000030 -878.623467022 12 8.744030747242e+02 -4.661261765967e+03 1.603579805259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814061 -18.805002 -18.771625 -18.759309 -10.045365 -10.032432 -9.942265 -9.940606 -9.929000 -9.928481 -9.925539 -9.925356 -9.923517 -9.922790 -9.914640 -9.914065 -9.912720 -9.910848 -9.908710 -1.021074 -1.009433 -0.939016 -0.928234 -0.804109 -0.788511 -0.733487 -0.712685 -0.696607 -0.682343 -0.645029 -0.609518 -0.584077 -0.564015 -0.557997 -0.531337 -0.521092 -0.484768 -0.476046 -0.447240 -0.433274 -0.425189 -0.422008 -0.413802 -0.405943 -0.401205 -0.395650 -0.393485 -0.391315 -0.381620 -0.377493 -0.358661 -0.347083 -0.345110 -0.333771 -0.328039 -0.325591 -0.316013 -0.311745 -0.300306 -0.281081 -0.270380 -0.248403 -0.242142 -0.238139 -0.231365 -0.229097 -0.227624 -0.098550 -0.085964 -0.054934 -0.041829 -0.009376 0.004685 0.035537 0.043691 0.086150 0.088388 0.094297 0.100543 0.112831 0.119596 0.122692 0.135366 0.143904 0.145640 0.147813 0.152410 0.156182 0.165621 0.169639 0.181532 0.190402 0.202814 0.210505 0.213945 0.219339 0.236587 0.246203 0.252962 0.256198 0.263512 0.267534 0.272868 0.283247 0.287138 0.309111 0.309734 0.324597 0.330353 0.335589 0.337216 0.344814 0.349542 0.351215 0.356996 0.361210 0.362373 0.373713 0.381742 0.385694 0.390013 0.394478 0.401671 0.405742 0.414913 0.419406 0.422337 0.430873 0.435285 0.442879 0.457422 0.471712 0.478962 0.492263 0.498070 0.507443 0.523901 0.528513 0.533814 0.545692 0.575572 0.596677 0.606131 0.617776 0.620179 0.627377 0.632897 0.645176 0.654705 0.668418 0.679289 0.693058 0.701110 0.717118 0.730147 0.747346 0.759386 0.796055 0.801850 0.820893 0.831103 0.835616 0.856655 0.869803 0.888021 0.907964 0.914589 0.924266 0.944139 0.958097 0.962047 0.992875 1.005169 1.026602 1.031584 1.041131 1.061070 1.081313 1.110406 1.117871 1.136962 1.162540 1.184037 1.224287 1.231613 1.280017 1.323607 1.375986 1.415954 1.479046 1.483340 1.581293 1.624003 1.727573 1.745801 22.247472 22.338305 22.480853 22.481189 22.559309 22.562541 22.574673 22.582354 22.648879 22.654514 22.680845 22.683800 22.734741 22.763829 22.782427 41.461722 41.464900 41.548513 41.553943 29.116146 29.116274 29.116661 29.117243 15.956348 15.956865 15.955376 15.953600 15.955614 15.955941 15.954008 15.954064 15.955525 15.954432 15.954293 15.954339 15.955295 15.954071 15.954247 2.500412 2.504274 2.851043 2.848436 1.492568 1.508202 1.531057 1.643870 1.658140 1.616958 1.609788 1.737976 1.747088 1.500468 1.484097 1.735350 1.560976 1.314732 1.365343 1.544594 1.369134 1.888578 1.535988 1.696044 1.505582 1.754479 1.775482 1.487276 1.486130 1.278588 1.249670 1.493537 1.684257 1.791964 1.955400 1.355503 1.302490 1.350437 1.554371 1.449133 2.372575 2.363354 1.288432 1.375501 2.091432 1.359350 2.453844 1.387292 1.810243 1.809934 1.439250 1.415942 1.916222 1.922062 1.591805 1.575495 1.715452 1.399580 1.225445 1.498641 1.482965 1.218230 1.408660 1.800283 1.880772 1.433929 1.557357 1.674185 1.406570 1.659401 1.460768 1.407901 1.369464 1.466351 1.135885 1.573284 1.628468 1.297275 1.186170 1.326590 1.544936 1.380665 1.448065 1.656222 1.336357 1.523842 1.749045 1.637780 1.721397 1.750997 1.906505 1.780375 1.575669 1.891755 1.735690 1.652813 1.791027 1.778928 1.759998 1.862215 2.089809 1.933260 1.607803 1.772090 1.893442 2.291835 1.760409 1.944098 2.154747 1.839786 1.972043 1.941728 2.139016 2.107048 2.099130 2.144574 2.005949 1.907623 2.315907 2.568493 1.923058 2.207939 2.679903 2.932168 2.298400 3.062559 2.727777 2.551874 2.287447 2.658552 2.557397 2.183262 2.192570 2.475386 2.516884 2.326874 2.501333 2.487265 2.618226 2.453771 2.983513 3.126896 2.613245 2.453979 2.573804 2.709961 2.885987 2.892265 2.891332 2.912548 2.916175 2.871582 2.936121 2.960388 2.995496 2.826692 2.962919 3.089395 2.873336 2.917646 2.876242 2.614358 2.818190 3.124964 2.764454 2.620231 2.738100 2.774247 2.812193 2.846041 2.938564 2.948908 4.841871 4.785464 5.174391 5.253319 57.412567 57.407748 57.406182 57.404595 57.405629 57.405123 57.408182 57.406904 57.393708 57.397411 57.400165 57.383435 57.399871 57.383314 57.383270 105.852564 105.853734 105.841366 105.840512 8.744030747243D+02 PT3869.400S 2017-12-17T08:28:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.443964 -0.248552 -0.450277 -0.229033 -0.791903 0.439226 0.500918 0.066041 -0.376118 -0.369868 -0.396836 -0.311504 -0.379857 -0.337288 0.246986 -0.235496 -0.236130 0.108325 0.109864 0.232110 0.279907 0.238699 0.229855 0.286925 0.281775 0.266358 0.277063 0.235589 0.240310 0.385158 0.381714 0.00000 -10.03243 -9.94226 -9.94061 -9.92900 -9.92848 -9.92554 -9.92536 -9.92352 -9.92279 -9.91464 -9.91407 -9.91272 -9.91085 -9.90871 -1.02107 -1.00943 -0.93902 -0.92823 -0.80411 -0.78851 -0.73349 -0.71268 -0.69661 -0.68234 -0.64503 -0.60952 -0.58408 -0.56401 -0.55800 -0.53134 -0.52109 -0.48477 -0.47605 -0.44724 -0.43327 -0.42519 -0.42201 -0.41380 -0.40594 -0.40121 -0.39565 -0.39348 -0.39132 -0.38162 -0.37749 -0.35866 -0.34708 -0.34511 -0.33377 -0.32804 -0.32559 -0.31601 -0.31175 -0.30031 -0.28108 -0.27038 -0.24840 -0.24214 -0.23814 -0.23136 -0.22910 -0.22762 -0.09855 -0.08596 -0.05493 -0.04183 -0.00938 0.00469 0.03554 0.04369 0.08615 0.08839 0.09430 0.10054 0.11283 0.11960 0.12269 0.13537 0.14390 0.14564 0.14781 0.15241 0.15618 0.16562 0.16964 0.18153 0.19040 0.20281 0.21050 0.21394 0.21934 0.23659 0.24620 0.25296 0.25620 0.26351 0.26753 0.27287 0.28325 0.28714 0.30911 0.30973 0.32460 0.33035 0.33559 0.33722 0.34481 0.34954 0.35122 0.35700 0.36121 0.36237 0.37371 0.38174 0.38569 0.39001 0.39448 0.40167 0.40574 0.41491 0.41941 0.42234 0.43087 0.43529 0.44288 0.45742 0.47171 0.47896 0.49226 0.49807 0.50744 0.52390 0.52851 0.53381 0.54569 0.57557 0.59668 0.60613 0.61778 0.62018 0.62738 0.63290 0.64518 0.65471 0.66842 0.67929 0.69306 0.70111 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85938 0.95240 0.89351 1.24356 1.08875 1.11291 0.48934 0.31563 0.35361 1.13252 0.85915 0.97290 0.86809 1.04012 1.16604 1.17174 0.33909 0.32339 0.38198 1.13236 0.85938 0.95264 0.89305 1.06717 1.13052 1.24686 0.29494 0.37162 0.49317 1.13254 0.85916 0.97532 0.85681 1.20543 1.13264 1.03609 0.38092 0.32447 0.35225 1.17420 0.81411 0.71703 0.75739 0.85640 0.95663 0.88939 0.09465 0.28885 0.17965 1.17444 0.81384 0.75839 0.41049 0.81479 0.90036 0.84449 0.04684 -0.08659 -0.12470 1.17446 0.81396 0.76124 0.39741 0.86857 0.91405 0.77505 -0.05403 -0.26988 0.10797 1.17432 0.81387 0.74881 0.49502 0.86190 0.86750 0.88627 0.07972 0.00227 -0.00890 1.17439 0.81404 0.75371 0.54566 0.83633 0.89791 0.88180 0.18852 0.08403 0.22601 1.17437 0.81399 0.74952 0.56599 0.90197 0.92286 0.79539 0.07497 0.17868 0.19671 1.17439 0.81400 0.75328 0.55970 0.90067 0.92220 0.79080 0.09417 0.15864 0.23534 1.17441 0.81397 0.75621 0.57266 0.81509 0.90909 0.87877 0.17015 0.04322 0.18653 1.17440 0.81399 0.75389 0.57117 0.90153 0.92508 0.77762 0.09645 0.13213 0.20951 1.17440 0.81398 0.75357 0.57425 0.90565 0.93137 0.76749 0.08158 0.14975 0.18455 1.17433 0.81399 0.75395 0.44440 0.86851 0.92529 0.82475 -0.02888 -0.19679 0.16710 1.17444 0.81411 0.75889 0.53153 0.81397 0.92289 0.85890 0.13154 0.16252 0.06244 1.17440 0.81414 0.75394 0.54309 0.83752 0.90428 0.86916 0.19534 0.04175 0.10008 1.17464 0.81374 0.80337 0.27538 0.75081 0.91312 0.77127 0.15397 0.15555 0.09743 1.17465 0.81385 0.80703 0.23889 0.89100 0.78445 0.76211 0.14739 0.10286 0.17079 0.51100 0.25988 0.50687 0.22918 0.51585 0.24149 0.51581 0.24185 0.51440 0.23524 0.51136 0.20678 0.51081 0.22140 0.51193 0.21600 0.51524 0.24965 0.51485 0.24754 0.47189 0.14265 0.47306 0.14488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.441448 -0.255022 -0.441711 -0.255630 -0.728290 0.447651 0.511187 0.079235 -0.402405 -0.374450 -0.403206 -0.320098 -0.355758 -0.336581 0.253355 -0.231235 -0.233697 0.090698 0.106996 0.229124 0.263954 0.242656 0.242338 0.250363 0.281855 0.267790 0.272077 0.235112 0.237607 0.385466 0.382066 0.00000 1.22270196e+00 -1.21560053e-01 -1.99559026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1078 -0.3090 -0.5072 3.1640 -108.0761 -99.0833 -106.4760 -13.0248 5.0240 6.9693 -3.5310 5.4618 -1.9308 -13.0248 5.0240 6.9693 17.7901 -15.6565 -26.2631 36.4588 45.6434 10.0368 23.7895 11.1261 2.7581 -6.8382 -5495.6474 -1316.4400 -716.8627 -72.1009 50.3604 378.7142 3.8395 -9.6342 -31.4674 -1083.8120 -1105.5281 -303.3067 74.0199 35.2318 131.2087 0 -878.623467 6.017E-9 1.467E-5 -2.6252026,4.06074,-1.4355373,-9.6836355,3.7352243,5.1815182 C01 [X(C15H12O4)] 1.222702 -0.1215601 -0.199559 @ -0.000022555 -0.000004015 -0.000003160 -0.000022640 0.000018171 -0.000034066 0.000001552 0.000002834 0.000020076 0.000005950 -0.000019183 0.000027036 0.000011816 0.000007103 0.000003301 0.000006654 -0.000052228 -0.000011287 -0.000003148 -0.000005743 0.000009439 -0.000030731 0.000023831 -0.000005961 -0.000011567 0.000012025 -0.000010262 -0.000020100 -0.000017448 0.000003080 0.000016488 0.000014797 -0.000007530 0.000019130 0.000002660 0.000001516 0.000026348 -0.000000779 0.000006510 -0.000015652 0.000006574 0.000012571 -0.000002740 0.000005575 0.000013989 0.000008373 -0.000002739 0.000003567 0.000002489 -0.000006912 -0.000002655 0.000040348 0.000003849 0.000037738 -0.000029614 0.000018091 -0.000048321 -0.000003845 0.000013227 -0.000003687 -0.000000820 0.000001827 -0.000011933 -0.000000958 0.000001582 -0.000000478 0.000001873 0.000002826 0.000001321 0.000006098 -0.000000929 0.000005437 0.000000621 -0.000006480 -0.000002667 -0.000005377 0.000000071 0.000001633 0.000000206 -0.000000736 0.000002244 0.000000360 -0.000004670 -0.000002416 0.000000523 -0.000004483 -0.000003955 0.000008490 -0.000011233 -0.000000764 0.000012428 0.000002535 -0.000000316 244.15809999999988 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000235577 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14494.inp" -scrdir="/scratch/" chk=000235577-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 000235577 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000036 0.098874 0.024679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.577468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.6554599565 214 504 214 67 67 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310024 0.000000 8.072587 6.790513 0.000000 8.334265 7.418224 2.321004 0.000000 4.447625 2.883317 6.562658 6.656489 0.000000 3.747367 3.018562 7.497254 7.299040 1.526370 0.000000 4.755332 3.187208 5.068038 5.150630 1.532438 2.566313 0.000000 2.407991 2.466476 7.823155 7.719115 2.611362 1.433383 3.349251 0.000000 4.842380 4.422298 8.372718 7.847574 2.530357 1.417818 3.507868 2.440261 0.000000 5.379024 4.285868 4.856635 4.312014 2.569882 3.087073 1.420874 3.872327 3.605235 0.000000 5.063036 3.185506 4.194003 4.890973 2.560449 3.743885 1.418428 4.252413 4.848809 2.442856 0.000000 2.711319 3.689899 8.917946 8.581450 3.900849 2.474005 4.617005 1.422782 2.805077 4.861484 5.598789 0.000000 6.183091 5.148496 3.712926 2.906367 3.864814 4.443335 2.458377 5.050176 4.967649 1.406803 2.822498 5.984922 0.000000 5.913108 4.276184 2.785284 3.713199 3.860708 4.926786 2.459278 5.351614 5.937716 2.824609 1.408730 6.603408 2.452317 0.000000 6.430868 5.152343 2.408016 2.445065 4.377018 5.216516 2.845481 5.695255 5.993064 2.448714 2.448073 6.777727 1.419470 1.418533 0.000000 5.003308 5.203575 9.403655 8.700834 3.849312 2.475003 4.735584 2.833918 1.411605 4.657696 6.063277 2.434737 5.920576 7.086164 7.031816 0.000000 4.116248 4.910303 9.651304 9.040554 4.390777 2.866327 5.193522 2.463804 2.444101 5.200450 6.381155 1.407406 6.375368 7.376649 7.380741 1.413192 0.000000 1.408237 1.256657 7.382941 7.666527 3.062971 2.550984 3.506244 1.490087 3.823638 4.307608 3.913080 2.502592 5.268526 4.953670 5.554040 4.322492 3.807388 0.000000 7.593001 6.457691 1.407398 1.256318 5.860210 6.655756 4.328854 7.062097 7.377684 3.790360 3.822900 8.065946 2.492466 2.540837 1.483951 8.345614 8.658559 6.858044 0.000000 5.488763 3.928435 7.009638 6.997819 1.107930 2.142868 2.153816 3.470516 2.570489 2.925333 3.176903 4.609017 4.212816 4.393218 4.815633 3.977886 4.818811 4.109018 6.264168 0.000000 4.261709 2.337436 6.801485 7.237318 1.101770 2.171699 2.152544 2.855023 3.332327 3.453470 2.611351 4.224486 4.610000 4.017975 4.841129 4.559376 4.920938 2.863672 6.306017 1.783260 0.000000 5.835166 5.118838 8.415560 7.826805 2.696027 2.167403 3.621249 3.432956 1.096482 3.629130 4.979764 3.901540 4.966993 6.030035 6.030548 2.171725 3.434589 4.711342 7.393366 2.278588 3.575441 0.000000 5.552361 4.761801 5.831823 4.973132 2.774400 2.846974 2.181693 3.737821 2.943617 1.095919 3.437543 4.487740 2.168570 3.920496 3.439605 3.862141 4.548391 4.527149 4.660166 2.953455 3.821776 2.914673 0.000000 4.980598 2.822413 4.836408 5.851173 2.751346 4.000125 2.173271 4.398225 5.222446 3.433401 1.094637 5.805079 3.916941 2.173097 3.440323 6.449023 6.696751 3.822280 4.710213 3.381085 2.341421 5.395625 4.340369 0.000000 2.289670 3.924219 9.339187 9.080237 4.774893 3.453481 5.381289 2.167637 3.897696 5.652426 6.202446 1.092779 6.656914 7.135174 7.344138 3.431123 2.176598 2.675453 8.560296 5.576993 4.958312 4.994169 5.369234 6.343611 0.000000 6.891924 6.099700 4.053593 2.571841 4.753504 5.139579 3.457463 5.729177 5.443604 2.185791 3.917410 6.483493 1.095090 3.436521 2.168940 6.239652 6.719315 6.080586 2.669737 5.015046 5.589999 5.397520 2.516455 5.011832 7.145194 0.000000 6.450747 4.753539 2.419004 4.014462 4.740341 5.858593 3.453195 6.184871 6.943878 3.918072 2.181475 7.460344 3.439206 1.093532 2.173065 8.098677 8.326634 5.584339 2.758874 5.275147 4.706265 7.049283 5.013930 2.515504 7.909638 4.331181 0.000000 6.067192 6.282665 10.159049 9.285321 4.706109 3.460101 5.568239 3.929483 2.175921 5.343090 6.944047 3.431286 6.558607 7.924303 7.764084 1.095634 2.181599 5.417968 9.031042 4.636742 5.468176 2.496573 4.422174 7.376408 4.343751 6.751274 8.965933 0.000000 4.728542 5.844349 10.562169 9.844284 5.485486 3.961199 6.252166 3.454193 3.440092 6.169684 7.432428 2.174112 7.276866 8.381153 8.318967 2.183320 1.094878 4.675958 9.539151 5.889279 5.999897 4.343068 5.461678 7.757982 2.512226 7.525211 9.328197 2.521632 0.000000 0.994713 2.351845 7.974937 8.482139 4.945749 4.491435 5.129065 3.258188 5.691569 5.861021 5.166725 3.699734 6.540161 5.927472 6.577797 5.956172 5.106334 1.960672 7.663513 6.016959 4.596508 6.635135 6.186882 4.950728 3.244215 7.304634 6.304867 7.030428 5.712271 0.000000 8.914977 7.733959 0.994587 2.373666 7.519031 8.414431 6.010342 8.721946 9.244385 5.685547 5.183472 9.766185 4.443247 3.775302 3.257686 10.235641 10.474990 8.291067 1.962551 7.945446 7.787752 9.273477 6.604057 5.828053 10.161343 4.589396 3.384433 10.959891 11.352999 8.802780 0.000000 C15H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:16,17,9,12,10,11,13,14,5,7,15,6,8,19,18,3,4,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:31OO1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s10;s11;s13s14;s9;s12s16;s1s2s8;s3s4s15;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7020558 0.1921069 0.1740124 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= 9591 NPrTT= 49890 LenC2= 8418 LenP2D= 27637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -878.265671112126 -878.177213017402 0.088458094724 -878.459705447128 -0.282492429726 -878.477848369339 -0.018142922211 -878.613928362077 -0.136079992738 -878.622609689231 -0.008681327155 -878.623208476596 -0.000598787365 -878.623440205608 -0.000231729012 -878.623470558723 -0.000030353115 -878.623473682099 -0.000003123376 -878.623468702850 0.000004979248 -878.623468570212 0.000000132638 -878.623469013329 -0.000000443117 -878.623469116710 -0.000000103381 -878.623469138940 -0.000000022230 -878.623469140226 -0.000000001286 -878.623469140439 -0.000000000213 -878.623469140471 -0.000000000033 -878.623469140 18 8.744030024699e+02 -4.661261432271e+03 1.603579500704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 4.23D+02 1.32D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.16D+02 1.87D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 6.28D-01 1.31D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 5.01D-04 2.19D-03. 81 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.10D-07 4.33D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 9.00D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.11D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.084 27.232 173.634 3.903 9.043 126.803 372.682 64.068 375.743 16.277 45.223 267.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2177.500S 2017-12-17T08:38:06.000+01:00 -18.81406 -18.80500 -18.77162 -18.75931 -10.04536 -10.03244 -9.94227 -9.94060 -9.92900 -9.92849 -9.92555 -9.92536 -9.92352 -9.92279 -9.91465 -9.91407 -9.91273 -9.91086 -9.90872 -1.02107 -1.00943 -0.93901 -0.92824 -0.80411 -0.78851 -0.73349 -0.71268 -0.69661 -0.68235 -0.64503 -0.60952 -0.58408 -0.56401 -0.55800 -0.53134 -0.52109 -0.48476 -0.47605 -0.44724 -0.43328 -0.42519 -0.42201 -0.41380 -0.40594 -0.40121 -0.39565 -0.39349 -0.39132 -0.38163 -0.37750 -0.35867 -0.34709 -0.34511 -0.33377 -0.32804 -0.32560 -0.31602 -0.31175 -0.30031 -0.28108 -0.27038 -0.24840 -0.24214 -0.23814 -0.23137 -0.22910 -0.22763 -0.09855 -0.08597 -0.05493 -0.04184 -0.00938 0.00468 0.03554 0.04369 0.08615 0.08838 0.09428 0.10054 0.11283 0.11959 0.12270 0.13536 0.14390 0.14563 0.14780 0.15240 0.15617 0.16561 0.16965 0.18152 0.19037 0.20280 0.21049 0.21395 0.21930 0.23656 0.24617 0.25293 0.25621 0.26346 0.26752 0.27284 0.28319 0.28708 0.30908 0.30971 0.32457 0.33033 0.33557 0.33721 0.34482 0.34953 0.35120 0.35699 0.36120 0.36238 0.37370 0.38174 0.38568 0.39000 0.39447 0.40166 0.40572 0.41490 0.41941 0.42232 0.43087 0.43523 0.44289 0.45741 0.47167 0.47895 0.49227 0.49809 0.50744 0.52388 0.52852 0.53381 0.54570 0.57559 0.59668 0.60613 0.61779 0.62018 0.62739 0.63289 0.64519 0.65471 0.66840 0.67928 0.69311 0.70110 0.71712 0.73018 0.74734 0.75939 0.79605 0.80184 0.82090 0.83110 0.83559 0.85666 0.86980 0.88800 0.90795 0.91459 0.92425 0.94411 0.95809 0.96203 0.99285 1.00515 1.02655 1.03158 1.04111 1.06108 1.08129 1.11041 1.11785 1.13696 1.16254 1.18401 1.22428 1.23160 1.27999 1.32360 1.37598 1.41593 1.47906 1.48334 1.58130 1.62400 1.72757 1.74580 22.24747 22.33830 22.48085 22.48119 22.55931 22.56254 22.57466 22.58234 22.64887 22.65451 22.68084 22.68380 22.73473 22.76383 22.78242 41.46173 41.46490 41.54851 41.55395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.441449 -0.255017 -0.441691 -0.255607 -0.728224 0.447514 0.510915 0.079479 -0.402319 -0.374375 -0.403066 -0.320198 -0.355776 -0.336505 0.253186 -0.231247 -0.233664 0.090613 0.106999 0.229147 0.263931 0.242631 0.242372 0.250354 0.281859 0.267811 0.272083 0.235122 0.237576 0.385475 0.382071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.055974 -0.255017 -0.059620 -0.255607 -0.235146 0.447514 0.510915 0.079479 -0.159688 -0.132003 -0.152712 -0.038339 -0.087965 -0.064422 0.253186 0.003875 0.003912 0.090613 0.106999 0.00000 -1.22580663e+00 3.44695645e-02 2.14683093e-01 2.25084493e+02 2.72321562e+01 1.73634286e+02 3.90338043e+00 9.04271204e+00 1.26802712e+02 -10.1792 -3.1683 -0.0008 -0.0006 -0.0006 2.8946 19.5016 25.7455 46.5206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3812 25.4150 46.5160 57.7475 75.7374 98.8990 126.2845 158.7630 221.1842 229.6042 267.5805 275.6450 356.0193 365.2355 391.3533 406.4173 420.3969 461.4833 480.6454 485.1502 511.5442 572.8715 584.1208 589.9396 604.2419 609.9167 633.7059 684.0657 689.2321 701.3530 716.2374 748.8826 768.4953 795.8013 817.0390 833.2632 856.8227 860.6919 904.0036 932.6077 978.5393 987.2847 994.0569 996.4512 1002.5922 1005.0930 1024.6146 1047.0783 1104.3400 1120.0572 1150.9974 1158.8171 1176.8766 1187.8971 1192.2534 1198.2700 1213.2337 1284.9797 1301.7164 1310.6225 1320.1339 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