Gaussian 09 GINC-KIMIK2079 CBGUSER 000220136 EM64L-G09RevD.01 27-Nov-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 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11946.inp" -scrdir="/scratch/" chk=000220136.chk nprocshared=4 mem=3GB #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 000220136 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 16 16 16 16 16 12 12 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 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 22 22 22 13 19 14 20 8 19 20 8 9 11 8 10 12 15 23 16 24 17 25 18 26 15 17 16 18 27 28 29 30 21 22 31 32 33 34 35 36 1.3935 1.3993 1.3932 1.4001 1.2149 1.2002 1.1998 1.4933 1.4013 1.4079 1.493 1.4035 1.4057 1.3969 1.093 1.3965 1.0946 1.3907 1.0944 1.3911 1.0925 1.397 1.407 1.3965 1.4076 1.0932 1.0935 1.0881 1.0879 1.4864 1.4865 1.1037 1.1026 1.1029 1.1035 1.1028 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 8 8 9 8 8 10 3 3 6 6 6 15 7 7 16 6 6 17 7 7 18 1 1 15 2 2 16 9 9 13 10 10 14 11 11 13 12 12 14 1 1 4 2 2 5 19 19 19 31 31 32 20 20 20 34 34 35 1 2 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 9 11 11 10 12 12 6 7 7 15 23 23 16 24 24 17 25 25 18 26 26 15 17 17 16 18 18 13 27 27 14 28 28 13 29 29 14 30 30 4 21 21 5 22 22 31 32 33 32 33 33 34 35 36 35 36 36 124.7417 124.7334 121.6557 118.2796 120.0223 118.5357 121.3882 120.0357 121.0496 121.1365 117.8139 120.6174 120.0968 119.2836 120.6823 119.422 119.8954 120.424 119.2662 120.3092 120.3373 119.9874 119.6733 125.328 112.0804 122.5875 125.4208 112.0077 122.5696 118.1198 120.6153 121.2648 118.0292 120.6063 121.3636 118.2138 121.7772 120.0066 118.3306 121.7745 119.8946 123.1605 106.5616 130.2775 123.163 106.5196 130.3173 112.7536 110.7687 110.71 107.6448 107.5373 107.1924 112.7656 110.7038 110.7369 107.5839 107.6329 107.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 13 13 20 20 14 14 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 1 1 1 4 4 4 2 2 2 5 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 13 13 19 19 14 14 20 20 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 15 17 4 21 16 18 5 22 3 7 3 7 15 23 15 23 17 25 17 25 3 6 3 6 16 24 16 24 18 26 18 26 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 9 27 9 27 11 29 11 29 10 28 10 28 12 30 12 30 31 32 33 31 32 33 34 35 36 34 35 36 4.2983 -176.4189 0.9036 -179.2754 -2.7447 177.7475 -0.5598 179.5639 144.9536 -35.0722 -32.6798 147.2943 -178.6634 0.7987 -1.0704 178.3917 179.195 -0.5142 1.5216 -178.1877 -34.2725 145.7534 143.4171 -36.557 179.2372 -0.5334 1.5154 -178.2552 -178.6495 0.8392 -0.9941 178.4946 0.1012 -179.9795 -179.3653 0.554 -1.0144 179.336 178.7551 -0.8945 -0.978 179.5814 178.7282 -0.7124 0.0085 179.8038 -179.4818 0.3135 179.6553 -0.2634 0.4441 -179.4746 -179.3112 0.1396 -0.0057 179.4452 -179.449 0.1978 0.0095 179.6563 -179.9849 0.2158 0.4911 -179.3082 -0.5925 -121.2959 119.9312 179.2111 58.5077 -60.2652 0.3589 -120.2283 121.0328 -179.5053 59.9074 -58.8315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10120 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.94D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00848 0.00896 0.00946 0.01095 0.01126 0.01561 0.01624 0.01676 0.01692 0.01703 0.01779 0.01886 0.02014 0.02027 0.02036 0.02052 0.02070 0.02084 0.02095 0.02106 0.02108 0.02116 0.02127 0.02132 0.02135 0.02152 0.02206 0.02845 0.04434 0.07315 0.07324 0.07654 0.07730 0.15046 0.15421 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16024 0.16067 0.16122 0.19953 0.21920 0.22054 0.22969 0.23229 0.23894 0.24018 0.24677 0.24958 0.24970 0.24998 0.25000 0.25000 0.25095 0.25226 0.25656 0.28016 0.33037 0.33140 0.33286 0.33367 0.33372 0.33383 0.33392 0.33635 0.33844 0.34282 0.34301 0.34314 0.34429 0.34470 0.34516 0.34914 0.35046 0.35297 0.37412 0.40885 0.41281 0.41573 0.42353 0.42923 0.44797 0.45195 0.45336 0.45650 0.45837 0.45993 0.46180 0.46753 0.46826 0.48205 0.61490 0.82547 1.02765 1.04845 RFO step: Lambda=-7.60621195D-07. 1 2 3 0.00239016 0.00000372 0.00000000 0.00000265 0.00000064 0.00000064 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 R33 R34 R35 R36 R37 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.69524 2.67794 2.69554 2.67935 2.40630 2.35587 2.35496 2.83794 2.68219 2.68832 2.83723 2.68276 2.68800 2.66814 2.06867 2.66106 2.06897 2.65044 2.06814 2.65732 2.06802 2.67485 2.67657 2.67940 2.67257 2.05947 2.05938 2.06688 2.06688 2.85741 2.85761 2.07582 2.08601 2.08642 2.07587 2.08635 2.08609 2.18529 2.18528 2.14980 2.06031 2.07101 2.06283 2.14741 2.07103 2.08745 2.08966 2.10607 2.12147 2.09233 2.06875 2.12597 2.06249 2.09471 2.10623 2.06689 2.11004 2.10183 2.09806 2.08266 2.19730 1.97111 2.11465 2.19804 1.97051 2.11457 2.06587 2.11052 2.10679 2.06340 2.11333 2.10646 2.08681 2.12182 2.07454 2.08927 2.11895 2.07494 2.17330 1.91012 2.19976 2.17368 1.90953 2.19998 1.94751 1.90627 1.90557 1.91726 1.91520 1.87037 1.94802 1.90539 1.90600 1.91557 1.91689 1.87027 0.06413 -3.09451 0.00516 -3.13463 -0.02913 3.12468 -0.00229 3.13803 2.63106 -0.51002 -0.44043 2.70168 -3.08396 0.01866 -0.01287 3.08974 3.10111 -0.03315 0.02638 -3.10788 -0.45008 2.69100 2.62410 -0.51800 3.10202 -0.03462 0.02483 -3.11182 -3.08363 0.01958 -0.00975 3.09346 -0.00901 3.13005 -3.11214 0.02692 -0.01905 3.12486 3.11750 -0.02177 -0.01768 3.12952 3.11640 -0.01958 -0.01027 3.12412 -3.11382 0.02057 3.14141 0.00233 0.01816 -3.12091 -3.13048 0.00566 -0.00502 3.13111 -3.13020 0.00908 -0.00175 3.13753 -3.13688 0.01173 0.01626 -3.11831 -0.01645 -2.13957 2.10361 3.12698 1.00386 -1.03615 0.01285 -2.10789 2.13566 -3.13004 1.03240 -1.00724 -0.00003 0.00000 -0.00001 0.00004 -0.00020 0.00026 0.00026 0.00024 0.00009 0.00001 0.00024 -0.00002 0.00011 0.00007 -0.00003 0.00007 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00006 0.00000 0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00008 0.00005 0.00003 -0.00005 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00010 0.00007 0.00003 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00005 0.00008 0.00000 -0.00007 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00006 0.00005 -0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00008 0.00035 -0.00009 0.00035 -0.00010 0.00004 0.00004 0.00033 0.00006 0.00002 0.00035 -0.00002 0.00010 0.00008 -0.00001 0.00012 0.00002 0.00007 0.00002 0.00004 0.00000 0.00007 0.00006 0.00004 0.00008 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00007 0.00001 0.00008 0.00008 -0.00016 -0.00004 0.00002 0.00002 -0.00004 0.00014 -0.00010 0.00001 0.00010 -0.00011 0.00000 -0.00003 0.00002 -0.00007 0.00013 -0.00007 -0.00007 0.00013 -0.00006 0.00006 -0.00006 0.00000 0.00005 -0.00008 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00004 -0.00006 0.00003 -0.00011 0.00008 0.00002 -0.00011 0.00009 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00004 0.00015 -0.00009 -0.00011 0.00013 -0.00028 -0.00013 0.00012 0.00003 -0.00049 -0.00046 0.00037 0.00040 0.00057 0.00046 -0.00030 -0.00041 -0.00036 -0.00049 0.00045 0.00033 0.00011 0.00007 -0.00074 -0.00077 -0.00030 -0.00046 0.00051 0.00036 0.00053 0.00045 -0.00032 -0.00040 0.00001 -0.00006 0.00011 0.00004 -0.00035 -0.00026 -0.00019 -0.00010 -0.00032 -0.00021 -0.00019 -0.00008 -0.00001 -0.00008 0.00007 0.00000 -0.00012 -0.00005 0.00014 0.00021 0.00024 0.00014 0.00001 -0.00009 0.00016 0.00008 0.00000 -0.00008 0.00003 0.00009 0.00018 0.00024 -0.00009 -0.00007 -0.00011 0.00016 0.00018 0.00013 -0.00003 0.00000 -0.00005 -0.00012 -0.00009 -0.00014 0.00004 -0.00054 0.00010 -0.00045 -0.00013 0.00016 0.00016 0.00047 0.00010 0.00008 0.00045 0.00004 0.00013 0.00018 -0.00002 0.00012 0.00003 0.00006 0.00004 0.00011 0.00000 -0.00003 0.00006 0.00008 0.00001 0.00005 0.00002 0.00004 0.00003 0.00009 0.00007 0.00008 0.00003 0.00002 0.00008 0.00004 0.00000 -0.00031 0.00020 -0.00018 0.00003 0.00014 -0.00003 -0.00010 0.00010 0.00020 0.00022 -0.00042 -0.00011 -0.00001 0.00012 -0.00014 0.00011 0.00003 -0.00003 0.00009 -0.00007 0.00004 -0.00007 0.00003 -0.00049 0.00029 0.00022 -0.00031 0.00018 0.00015 -0.00008 0.00009 -0.00001 0.00002 0.00003 -0.00005 -0.00012 0.00013 -0.00001 -0.00016 0.00011 0.00005 0.00006 0.00028 -0.00033 0.00023 0.00017 -0.00040 0.00015 0.00025 -0.00008 -0.00018 -0.00021 0.00008 0.00010 0.00000 0.00018 -0.00027 -0.00009 0.00009 -0.00138 -0.00051 0.00287 -0.00264 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-0.00339 -0.00362 0.00073 0.00103 0.00077 0.00286 0.00317 0.00291 2.69519 2.67776 2.69554 2.67925 2.40607 2.35607 2.35517 2.83875 2.68236 2.68843 2.83802 2.68279 2.68823 2.66840 2.06864 2.66130 2.06902 2.65058 2.06820 2.65747 2.06801 2.67489 2.67669 2.67953 2.67267 2.05954 2.05941 2.06696 2.06694 2.85749 2.85768 2.07592 2.08605 2.08645 2.07597 2.08640 2.08611 2.18499 2.18548 2.14957 2.06033 2.07115 2.06280 2.14725 2.07114 2.08774 2.08996 2.10549 2.12132 2.09234 2.06888 2.12579 2.06274 2.09465 2.10621 2.06709 2.10986 2.10187 2.09796 2.08272 2.19674 1.97153 2.11480 2.19765 1.97081 2.11466 2.06585 2.11055 2.10678 2.06347 2.11329 2.10643 2.08671 2.12198 2.07448 2.08913 2.11911 2.07493 2.17339 1.91029 2.19951 2.17392 1.90959 2.19967 1.94761 1.90652 1.90550 1.91709 1.91498 1.87048 1.94806 1.90540 1.90619 1.91531 1.91680 1.87039 0.06290 -3.09511 0.00792 -3.13714 -0.02530 3.12783 -0.00378 3.13863 2.62964 -0.51242 -0.44069 2.70043 -3.08287 0.01969 -0.01295 3.08960 3.10008 -0.03383 0.02647 -3.10744 -0.45110 2.69096 2.62176 -0.51936 3.10108 -0.03525 0.02516 -3.11117 -3.08260 0.02050 -0.01004 3.09305 -0.00894 3.12997 -3.11200 0.02690 -0.01917 3.12493 3.11706 -0.02202 -0.01778 3.12935 3.11594 -0.02012 -0.01022 3.12395 -3.11365 0.02052 -3.14119 0.00309 0.01808 -3.12083 -3.13097 0.00524 -0.00493 3.13128 -3.13106 0.00803 -0.00188 3.13721 -3.13609 0.01274 0.01642 -3.11793 -0.01445 -2.13759 2.10536 3.12361 1.00047 -1.03977 0.01358 -2.10686 2.13643 -3.12718 1.03557 -1.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000049 0.008845 0.002390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298663e-06 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 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 22 22 22 13 19 14 20 8 19 20 8 9 11 8 10 12 15 23 16 24 17 25 18 26 15 17 16 18 27 28 29 30 21 22 31 32 33 34 35 36 1.4263 1.4171 1.4264 1.4179 1.2734 1.2467 1.2462 1.5018 1.4194 1.4226 1.5014 1.4197 1.4224 1.4119 1.0947 1.4082 1.0949 1.4026 1.0944 1.4062 1.0943 1.4155 1.4164 1.4179 1.4143 1.0898 1.0898 1.0937 1.0937 1.5121 1.5122 1.0985 1.1039 1.1041 1.0985 1.104 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 8 8 9 8 8 10 3 3 6 6 6 15 7 7 16 6 6 17 7 7 18 1 1 15 2 2 16 9 9 13 10 10 14 11 11 13 12 12 14 1 1 4 2 2 5 19 19 19 31 31 32 20 20 20 34 34 35 1 2 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 9 11 11 10 12 12 6 7 7 15 23 23 16 24 24 17 25 25 18 26 26 15 17 17 16 18 18 13 27 27 14 28 28 13 29 29 14 30 30 4 21 21 5 22 22 31 32 33 32 33 33 34 35 36 35 36 36 125.2081 125.2075 123.1743 118.047 118.6601 118.1914 123.0378 118.6612 119.6022 119.7289 120.6689 121.551 119.8819 118.5304 121.8091 118.1721 120.0182 120.678 118.4242 120.8964 120.4261 120.2101 119.3277 125.8961 112.9363 121.1603 125.9383 112.9019 121.1561 118.3656 120.9238 120.7105 118.2238 121.0849 120.6911 119.5653 121.5716 118.8624 119.7063 121.4072 118.8853 124.521 109.4418 126.0372 124.5424 109.4079 126.0496 111.5842 109.221 109.181 109.851 109.7327 107.1641 111.6135 109.171 109.2058 109.7542 109.8294 107.1585 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 13 13 20 20 14 14 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 1 1 1 4 4 4 2 2 2 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 13 13 19 19 14 14 20 20 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 15 17 4 21 16 18 5 22 3 7 3 7 15 23 15 23 17 25 17 25 3 6 3 6 16 24 16 24 18 26 18 26 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 9 27 9 27 11 29 11 29 10 28 10 28 12 30 12 30 31 32 33 31 32 33 34 35 36 34 35 3.6743 -177.3024 0.2954 -179.6013 -1.6688 179.0308 -0.131 179.7957 150.7489 -29.2219 -25.2347 154.7946 -176.6978 1.0691 -0.7376 177.0293 177.6807 -1.8996 1.5116 -178.0686 -25.7877 154.183 150.3498 -29.6795 177.7327 -1.9838 1.4226 -178.294 -176.6791 1.122 -0.5588 177.2423 -0.5164 179.3388 -178.3126 1.5426 -1.0918 179.0411 178.6196 -1.2475 -1.0131 179.3083 178.5567 -1.1219 -0.5886 178.9987 -178.409 1.1783 -180.0107 0.1337 1.0404 -178.8151 -179.3631 0.3243 -0.2877 179.3996 -179.3475 0.5202 -0.1005 179.7672 -179.7301 0.6722 0.9317 -178.666 -0.9422 -122.5882 120.5279 179.163 57.517 -59.3669 0.7364 -120.773 122.3641 -179.3383 59.1522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.816822 0.000000 6.312556 6.360836 0.000000 2.288195 9.631915 7.496263 0.000000 11.314203 2.288579 6.984215 11.183375 0.000000 4.156301 6.482640 2.361713 5.180035 7.659521 0.000000 6.535557 4.155734 2.362370 7.085544 5.183755 2.557245 0.000000 5.646928 5.648383 1.214940 6.591529 6.569621 1.493333 1.492953 0.000000 3.714524 6.360684 3.562603 4.143765 7.649316 1.401264 3.024225 2.527842 0.000000 7.781960 3.713318 2.876766 8.228931 4.145304 3.760057 1.403506 2.490116 4.165342 0.000000 3.610184 7.733582 2.866290 5.207298 8.945159 1.407918 3.768101 2.490882 2.433098 4.959016 0.000000 6.450781 3.610825 3.559019 6.769445 5.211042 3.029108 1.405664 2.528010 3.141311 2.433251 4.181501 0.000000 1.393522 8.575217 4.977969 2.853465 10.004501 2.769061 5.155625 4.261815 2.396273 6.396645 2.400802 5.157890 0.000000 8.689347 1.393225 4.979153 8.702568 2.853718 5.155491 2.769144 4.261525 5.149403 2.394470 6.409972 2.403061 7.395399 0.000000 2.478868 7.504635 4.741435 2.786720 8.908656 2.430747 4.393595 3.808596 1.396856 5.558403 2.817262 4.323356 1.396962 6.378994 0.000000 8.787587 2.479266 4.247051 8.982969 2.787104 4.933343 2.433170 3.783884 5.117738 1.396499 6.186128 2.819924 7.430184 1.396541 6.463203 0.000000 2.322825 8.703119 4.232578 4.224415 10.048362 2.428881 4.933779 3.777852 2.813501 6.175939 1.390736 5.128815 1.406972 7.436967 2.459317 7.340657 0.000000 7.618544 2.322086 4.732727 7.654525 4.225976 4.390212 2.426151 3.801734 4.314176 2.810901 5.568908 1.391060 6.380229 1.407573 5.424820 2.459267 6.469579 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85934 0.94819 0.87589 1.10917 1.12414 1.22779 0.29199 0.24254 0.46553 1.13230 0.85934 0.94806 0.87606 1.02480 1.20517 1.23107 0.16364 0.42669 0.41173 1.13245 0.85922 0.97183 0.85476 1.35224 1.06735 0.98362 0.43170 0.21581 0.31045 1.13244 0.85923 0.97468 0.83173 1.21892 1.17542 1.02413 0.31871 0.29722 0.35600 1.13244 0.85923 0.97488 0.83174 1.27670 1.07229 1.06927 0.41449 0.32711 0.22864 1.17431 0.81385 0.75273 0.44291 0.90705 0.92293 0.80037 -0.06783 -0.25971 0.20230 1.17431 0.81385 0.75276 0.43790 0.90684 0.84139 0.88279 -0.06444 0.08371 -0.14182 1.17449 0.81367 0.78859 0.35342 0.94643 0.85063 0.72610 0.09025 0.09678 0.18112 1.17437 0.81389 0.75204 0.57602 0.93457 0.92713 0.76073 0.13312 0.06022 0.22935 1.17438 0.81394 0.75276 0.57792 0.90090 0.81992 0.89657 0.05379 0.18886 0.20368 1.17437 0.81399 0.75402 0.55016 0.90688 0.95856 0.75496 0.04386 0.19418 0.20767 1.17437 0.81395 0.75356 0.54701 0.93102 0.80623 0.88792 0.14494 0.15655 0.12241 1.17443 0.81396 0.77762 0.30654 0.77940 0.94458 0.82414 -0.03402 -0.11292 0.18003 1.17443 0.81396 0.77742 0.30971 0.79988 0.82634 0.92185 -0.06114 0.10642 -0.01454 1.17430 0.81404 0.74880 0.54227 0.89918 0.96803 0.78244 -0.00208 0.17977 0.22378 1.17430 0.81402 0.74826 0.55440 0.94857 0.82027 0.87978 0.11880 0.14699 0.12055 1.17433 0.81403 0.74963 0.56153 0.94033 0.90936 0.79022 0.15060 0.08297 0.23492 1.17432 0.81404 0.75012 0.54965 0.90274 0.84263 0.89533 0.06823 0.21842 0.19533 1.17460 0.81398 0.81445 0.20171 0.92909 0.79516 0.74266 0.03533 0.08851 0.14051 1.17460 0.81398 0.81439 0.20155 0.81536 0.80570 0.84587 0.08699 0.10269 0.07302 1.17413 0.81433 0.72684 0.71543 0.86490 0.96132 0.93533 0.14263 0.23063 0.21434 1.17413 0.81433 0.72683 0.71552 0.92449 0.91338 0.92365 0.19155 0.19314 0.20351 0.51508 0.21685 0.51181 0.21776 0.51225 0.21575 0.51573 0.21596 0.50429 0.19109 0.50406 0.18963 0.51351 0.22177 0.51372 0.22164 0.50424 0.22634 0.50277 0.24625 0.50254 0.24582 0.50439 0.22691 0.50260 0.24583 0.50271 0.24599 1.3367 2.8037 3.1148 4.3988 -89.6175 -134.5139 -127.2656 -10.3904 -4.9637 -2.0266 27.5148 -17.3815 -10.1332 -10.3904 -4.9637 -2.0266 137.9966 -22.1985 67.0230 -20.1043 73.9983 116.6440 14.9556 -1.0143 38.6804 -10.0572 -10332.0464 -1815.9540 -543.4167 -222.8351 -549.8325 -284.9677 -276.3805 -198.1970 -194.8184 -2199.6869 -2259.3534 -379.3262 30.7468 -41.2929 14.4548 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 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.227208 0.000000 6.398959 6.454040 0.000000 2.358974 10.116392 7.683911 0.000000 11.801626 2.359459 7.069836 11.841166 0.000000 4.246915 6.662097 2.401256 5.331076 7.905810 0.000000 6.711487 4.247080 2.402449 7.323093 5.333135 2.609541 0.000000 5.743866 5.747347 1.273360 6.756457 6.716049 1.501774 1.501395 0.000000 3.780262 6.594609 3.658627 4.266739 8.036732 1.419355 3.109448 2.569555 0.000000 8.005459 3.777733 2.855956 8.580238 4.266098 3.844009 1.419658 2.506691 4.362876 0.000000 3.676445 7.962178 2.850535 5.338336 9.172941 1.422599 3.847221 2.507626 2.444422 5.010945 0.000000 6.683916 3.679223 3.659907 6.983897 5.342980 3.110194 1.422430 2.570243 3.157286 2.444550 4.368806 0.000000 1.426257 8.919112 5.042493 2.949157 10.427168 2.827341 5.293570 4.327298 2.428178 6.582307 2.435912 5.342633 0.000000 9.032455 1.426416 5.041198 9.121110 2.950127 5.296507 2.827423 4.326782 5.347059 2.425244 6.590207 2.438969 7.681513 0.000000 2.530830 7.811960 4.830486 2.895200 9.361379 2.470894 4.508622 3.863600 1.411919 5.774489 2.840851 4.409247 1.415468 6.637351 0.000000 9.083837 2.533593 4.244393 9.411975 2.896295 5.049464 2.470996 3.819874 5.348752 1.408174 6.287179 2.844759 7.678383 1.417880 6.733579 0.000000 2.369567 8.992611 4.233181 4.332140 10.350180 2.454990 5.035845 3.807487 2.819399 6.270694 1.402554 5.335441 1.416378 7.669150 2.466662 7.494941 0.000000 7.930548 2.367469 4.815106 7.971463 4.331556 4.502252 2.454915 3.849993 4.407202 2.815695 5.774942 1.406194 6.632870 1.414264 5.593836 2.466870 6.718303 0.000000 1.417107 10.705089 7.542156 1.246673 12.380482 5.266682 7.544070 6.758461 4.477761 8.835449 4.942345 7.343555 2.524479 9.613865 3.074109 9.797950 3.724631 8.464434 0.000000 11.492634 1.417853 7.283458 11.389636 1.246193 7.790531 5.267841 6.741329 7.788220 4.476083 9.088750 4.946253 10.159357 2.525275 9.046908 3.076239 10.185056 3.723590 11.987791 0.000000 2.391861 12.192071 8.781912 2.461415 13.878723 6.595240 8.969500 8.095964 5.932138 10.267378 6.062038 8.793483 3.773149 11.097224 4.546195 11.267707 4.719490 9.930621 1.512074 13.485118 0.000000 12.546272 2.392048 8.705374 12.262853 2.461229 9.044446 6.595818 8.090857 8.928542 5.930329 10.350221 6.064940 11.263996 3.773538 10.107200 4.548854 11.380446 4.717725 12.940003 1.512180 14.429199 0.000000 4.679859 5.786540 3.990387 4.713035 7.246602 2.182000 2.818596 2.803526 1.094691 3.937519 3.439837 2.687606 3.415962 4.616563 2.160628 4.721803 3.913619 3.731207 5.164687 6.958931 6.664174 8.059035 0.000000 8.281823 4.693169 2.540783 9.037545 4.737727 4.095912 2.163741 2.670262 4.803024 1.094851 5.095288 3.428657 6.866075 3.424269 6.188686 2.173532 6.409915 3.910194 9.199538 5.184723 10.586555 6.683973 4.513077 0.000000 4.546588 8.270459 2.536643 6.375128 9.313839 2.168799 4.103396 2.674665 3.429348 5.101097 1.094412 4.813488 3.436047 6.877532 3.934878 6.429938 2.177447 6.191571 5.884443 9.322593 6.887487 10.633003 4.335862 5.025217 0.000000 5.885899 4.531285 3.994572 6.170040 6.369662 2.826201 2.188015 2.809187 2.694290 3.441404 3.950830 1.094347 4.618630 3.427545 3.739499 3.938689 4.715604 2.163900 6.505970 5.872716 7.927311 6.869850 2.429390 4.336881 4.529894 0.000000 2.816762 8.034581 5.784211 2.221060 9.663580 3.459467 5.175752 4.748633 2.182373 6.390549 3.930572 4.894490 2.183322 6.978273 1.089825 7.206687 3.454620 5.908514 2.821511 9.273276 4.328752 10.233663 2.495105 6.880376 5.024492 4.212454 0.000000 10.066117 2.819733 4.911038 10.398005 2.220477 5.989533 3.460020 4.687046 6.328386 2.180646 7.189671 3.934520 8.655735 2.185255 7.717495 1.089777 8.433199 3.454381 10.789617 2.823293 12.258940 4.331891 5.688169 2.518687 7.256133 5.028428 8.181612 0.000000 2.525332 9.993103 4.917753 4.796195 11.323882 3.455569 5.991688 4.690607 3.912803 7.190926 2.183979 6.328459 2.167483 8.661824 3.445284 8.449973 1.093744 7.715759 3.939247 11.180313 4.609289 12.384454 5.006895 7.254785 2.537243 5.692597 4.342110 9.367790 0.000000 8.201710 2.523022 5.781527 8.031704 4.795989 5.190185 3.454940 4.750517 4.915102 3.908965 6.413962 2.185551 6.999344 2.165837 5.931131 3.445967 7.216803 1.093746 8.605591 3.938410 10.048874 4.607224 4.225166 5.003434 6.904268 2.512338 6.109883 4.342396 8.203822 0.000000 2.408596 12.565476 8.656279 3.337549 14.196198 6.617354 9.110828 8.101641 6.179345 10.407219 5.863142 9.042855 3.825566 11.405711 4.873782 11.490841 4.466084 10.258576 2.171418 13.854087 1.098475 14.859350 7.033924 10.651748 6.556309 8.186314 4.889813 12.474629 4.109770 10.442781 0.000000 3.143523 12.494551 9.482437 2.789356 14.305776 7.226942 9.497048 8.723108 6.505989 10.836757 6.746536 9.171412 4.454702 11.472472 5.122895 11.764054 5.429090 10.235720 2.145666 13.825705 1.103867 14.684144 7.181913 11.240476 7.582513 8.235437 4.808039 12.786101 5.332185 10.240664 1.802412 0.000000 3.129677 12.761672 9.361622 2.799176 14.375912 7.210994 9.564725 8.694205 6.474902 10.804488 6.739994 9.443731 4.438731 11.673521 5.085463 11.802181 5.428560 10.560725 2.145316 14.016426 1.104084 14.967219 7.133756 11.082020 7.577890 8.637003 4.750019 12.758878 5.345629 10.703767 1.801281 1.776755 0.000000 12.202805 2.408814 8.850508 11.813022 3.337576 8.929991 6.617527 8.114332 8.714460 6.177216 10.227110 5.865457 10.975769 3.825924 9.808381 4.876899 11.171760 4.464322 12.524830 2.171897 13.993619 1.098504 7.846878 7.050163 10.578573 6.534476 9.873454 4.893619 12.176147 4.107398 14.459065 14.173771 14.557294 0.000000 13.338605 3.131446 9.200345 13.166941 2.797737 9.722898 7.213856 8.685726 9.723991 6.478520 10.975617 6.742557 12.035708 4.441382 10.937546 5.097113 12.059902 5.422993 13.794901 2.145252 15.275127 1.104046 8.911566 7.164436 11.171522 7.557166 11.127159 4.770606 13.030214 5.332472 15.660970 15.526038 15.852083 1.801513 0.000000 13.071744 3.142210 9.332063 12.659877 2.790163 9.639355 7.225584 8.711217 9.434150 6.499308 10.989025 6.750007 11.805010 4.452954 10.586918 5.116405 11.993503 5.431261 13.399907 2.145599 14.899030 1.103913 8.498603 7.193989 11.316281 7.569353 10.640527 4.793618 13.024764 5.341387 15.377703 15.171263 15.371473 1.802235 1.776698 0.000000 0.7042489 0.0902824 0.0817388 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9967 LenP2D= 31536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.58282941221 -1030.46102145769 0.121807954522 -1030.86131595533 -0.400294497644 -1030.91142364905 -0.050107693713 -1031.01986326507 -0.108439616024 -1031.02994387484 -0.010080609766 -1031.03087086104 -0.000926986202 -1031.03102067425 -0.000149813216 -1031.03104251017 -0.000021835919 -1031.03116959066 -0.000127080488 -1031.03117293482 -0.000003344158 -1031.03117062320 0.000002311619 -1031.03117371797 -0.000003094769 -1031.03117381952 -0.000000101548 -1031.03117382140 -0.000000001882 -1031.03117382152 -0.000000000127 -1031.03117382158 -0.000000000051 -1031.03117382160 -0.000000000024 -1031.03117382 18 1.027519818595e+03 -5.602822223582e+03 1.947285069918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25909759e-01 1.10305790e+00 1.22544128e+00 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 8 8 8 8 8 6 6 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 1 1 0.010263860 -0.010052007 0.002826649 0.000488187 0.007361755 0.012662078 -0.002730014 -0.072635942 -0.033402447 -0.035570458 0.062651035 -0.010715997 -0.022756633 -0.028998465 -0.063044461 -0.006731952 -0.005466199 0.000543453 0.006016819 -0.003683752 -0.004939182 0.002435473 0.060888295 0.028074213 -0.006514742 0.005130790 -0.000360436 -0.000222893 -0.005584850 -0.005603244 0.000998680 -0.011539659 0.000208829 0.008614969 0.003806126 0.006991050 0.004054612 -0.006373593 0.002271123 0.003469023 0.004739617 0.008380638 -0.003901500 0.015814754 -0.004301194 -0.007734636 -0.007585351 -0.014339803 -0.001873185 -0.001977840 -0.000965962 -0.000232775 -0.000828661 0.000362989 0.033732705 -0.049745259 0.010185755 0.014740737 0.026567289 0.053197020 0.022746019 0.002709202 0.005085569 -0.016275119 0.013033336 0.010730358 -0.000914687 0.000538552 -0.000068768 0.001168083 -0.000270275 0.000208409 -0.001415511 -0.000203027 -0.000374582 0.001395934 0.000161589 0.000545206 -0.000221111 -0.003706383 0.000139983 0.003116407 0.000818797 0.002370234 0.003416212 -0.000459845 0.001205961 -0.001817860 0.001973051 0.002542456 -0.004621992 0.001793050 -0.001165217 -0.000916023 0.002953666 0.000097745 -0.000707882 0.002845490 -0.000770020 0.001640235 -0.002949249 -0.003745325 -0.001703578 -0.001217985 -0.002187204 -0.001435405 -0.000508051 -0.002645877 0.072635942 0.017220411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.05141640538 -1031.05181790704 -0.000401501663 -1031.05181781643 0.000000090617 -1031.05181942380 -0.000001607369 -1031.05198423132 -0.000164807522 -1031.05198079953 0.000003431785 -1031.05198634392 -0.000005544388 -1031.05198702234 -0.000000678424 -1031.05198718211 -0.000000159761 -1031.05198718381 -0.000000001709 -1031.05198718387 -0.000000000058 -1031.05198718398 -0.000000000110 -1031.05198718396 0.000000000024 -1031.05198718 13 1.026206624702e+03 -5.537593536658e+03 1.915442291040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.833922 -18.832801 -18.781703 -18.780335 -18.753414 -10.054419 -10.053117 -9.991986 -9.991469 -9.990788 -9.929114 -9.928830 -9.928442 -9.928326 -9.925630 -9.925025 -9.923800 -9.923036 -9.922301 -9.921450 -9.920889 -9.920489 -1.030915 -1.029574 -0.961522 -0.960400 -0.947283 -0.800919 -0.797067 -0.730852 -0.721283 -0.699255 -0.696911 -0.692458 -0.680991 -0.622025 -0.603003 -0.573165 -0.570342 -0.544041 -0.526506 -0.514239 -0.475289 -0.456750 -0.455973 -0.445719 -0.440354 -0.437184 -0.436016 -0.411139 -0.410487 -0.408133 -0.404684 -0.399260 -0.393354 -0.392774 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0.583761 0.603388 0.604660 0.609203 0.616164 0.636796 0.641268 0.650073 0.658918 0.675220 0.688775 0.702429 0.706153 0.712033 0.721233 0.760882 0.779156 0.784231 0.786717 0.802965 0.808651 0.832796 0.843610 0.852085 0.868352 0.880575 0.899211 0.911613 0.915373 0.924871 0.931141 0.940317 0.965875 0.978947 0.990310 1.025030 1.037169 1.039639 1.041024 1.043151 1.056801 1.077191 1.096473 1.101915 1.120919 1.153610 1.156878 1.191647 1.196785 1.234744 1.241056 1.281165 1.293834 1.375840 1.385297 1.453100 1.459161 1.633406 1.634819 1.658578 1.690256 1.692599 22.247159 22.348829 22.350659 22.389757 22.496074 22.537576 22.556367 22.562102 22.581038 22.593667 22.594527 22.632562 22.671227 22.706457 22.712254 22.764009 22.769125 41.490504 41.492035 41.503412 41.504739 41.546067 29.114945 29.114973 29.116789 29.116763 29.117220 15.958634 15.958616 15.954960 15.957260 15.957266 15.953056 15.953640 15.953968 15.954232 15.954041 15.953828 15.954422 15.953987 15.954115 15.954886 15.953855 15.954889 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57.384496 105.850623 105.850584 105.842198 105.842112 105.844225 1.026206624702D+03 PT3220.500S 2017-11-27T11:16:26.000+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 32 33 34 35 36 O O O O O C C 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 H H -0.276873 -0.278849 -0.179423 -0.188472 -0.186793 0.311103 0.312712 -0.021480 -0.361435 -0.382723 -0.358644 -0.337947 0.346245 0.345674 -0.330534 -0.325951 -0.407916 -0.410821 0.263987 0.265836 -0.779884 -0.780538 0.268075 0.270427 0.271999 0.268312 0.304626 0.306310 0.264721 0.264643 0.269426 0.250979 0.251641 0.268699 0.251576 0.251292 0.00000 -10.05442 -10.05312 -9.99199 -9.99147 -9.99079 -9.92911 -9.92883 -9.92844 -9.92833 -9.92563 -9.92503 -9.92380 -9.92304 -9.92230 -9.92145 -9.92089 -9.92049 -1.03091 -1.02957 -0.96152 -0.96040 -0.94728 -0.80092 -0.79707 -0.73085 -0.72128 -0.69925 -0.69691 -0.69246 -0.68099 -0.62202 -0.60300 -0.57317 -0.57034 -0.54404 -0.52651 -0.51424 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83392 -18.83280 -18.78170 -18.78034 -18.75341 -10.05442 -10.05312 -9.99199 -9.99147 -9.99079 -9.92911 -9.92883 -9.92844 -9.92833 -9.92563 -9.92503 -9.92380 -9.92304 -9.92230 -9.92145 -9.92089 -9.92049 -1.03091 -1.02957 -0.96152 -0.96040 -0.94728 -0.80092 -0.79707 -0.73085 -0.72128 -0.69925 -0.69691 -0.69246 -0.68099 -0.62202 -0.60300 -0.57317 -0.57034 -0.54404 -0.52651 -0.51424 -0.47529 -0.45675 -0.45597 -0.44572 -0.44035 -0.43718 -0.43602 -0.41114 -0.41049 -0.40813 -0.40468 -0.39926 -0.39335 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85931 0.95049 0.88738 1.08372 1.12304 1.22608 0.28872 0.26666 0.46740 1.13236 0.85931 0.95037 0.88750 0.99874 1.21072 1.22318 0.16404 0.43633 0.42506 1.13255 0.85914 0.97533 0.87647 1.34900 1.03432 0.97621 0.45347 0.24045 0.32898 1.13254 0.85916 0.97761 0.85671 1.23329 1.12643 1.01848 0.35100 0.29044 0.37445 1.13254 0.85916 0.97787 0.85673 1.27978 1.05914 1.03898 0.42582 0.32215 0.26573 1.17435 0.81387 0.75169 0.46662 0.90091 0.91634 0.79118 -0.08273 -0.25756 0.22325 1.17435 0.81388 0.75176 0.46159 0.90150 0.84357 0.86392 -0.08400 0.05044 -0.08145 1.17459 0.81369 0.78581 0.40736 0.93386 0.83078 0.71410 0.05968 0.09187 0.18335 1.17440 0.81391 0.75220 0.58857 0.93205 0.92509 0.74873 0.12817 0.06257 0.23415 1.17440 0.81395 0.75389 0.58585 0.90006 0.83135 0.87076 0.03526 0.18661 0.20381 1.17440 0.81400 0.75508 0.56032 0.90469 0.96139 0.73905 0.03584 0.18778 0.20873 1.17439 0.81397 0.75364 0.56313 0.93079 0.81235 0.86528 0.14467 0.15235 0.13225 1.17449 0.81399 0.77633 0.33753 0.75704 0.94649 0.81344 -0.03823 -0.12205 0.19540 1.17449 0.81398 0.77635 0.33990 0.78373 0.83373 0.89884 -0.07621 0.08931 0.01899 1.17434 0.81406 0.75003 0.55083 0.89344 0.96460 0.77218 -0.00330 0.17616 0.23612 1.17434 0.81404 0.74988 0.56271 0.95185 0.81999 0.85740 0.11592 0.13850 0.13828 1.17435 0.81405 0.74931 0.57280 0.94114 0.90685 0.77898 0.13891 0.08254 0.23943 1.17435 0.81406 0.74943 0.56225 0.90029 0.84994 0.87752 0.05918 0.22049 0.19757 1.17472 0.81401 0.81564 0.23783 0.91241 0.78096 0.71890 0.04129 0.07811 0.15745 1.17472 0.81401 0.81558 0.23765 0.80153 0.80070 0.81023 0.08839 0.10255 0.08393 1.17416 0.81434 0.72818 0.71770 0.84845 0.96226 0.93730 0.13511 0.22508 0.21336 1.17416 0.81434 0.72816 0.71779 0.91079 0.90969 0.92743 0.18327 0.18940 0.20173 0.51455 0.21583 0.50994 0.21516 0.51026 0.21221 0.51480 0.21322 0.50571 0.18962 0.50556 0.18778 0.51093 0.22837 0.51110 0.22849 0.50617 0.23262 0.50208 0.24513 0.50189 0.24465 0.50627 0.23350 0.50193 0.24455 0.50205 0.24482 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 32 33 34 35 36 O O O O O C C 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 H H -0.285154 -0.287606 -0.225920 -0.220114 -0.217900 0.302093 0.304438 0.004911 -0.359843 -0.355948 -0.341302 -0.342822 0.345578 0.346892 -0.328455 -0.322906 -0.398364 -0.405076 0.268690 0.270720 -0.755941 -0.756782 0.269614 0.274896 0.277533 0.271981 0.304672 0.306657 0.260706 0.260403 0.261216 0.252789 0.253456 0.260237 0.253518 0.253131 0.00000 5.57156847e-01 1.09035021e+00 1.15069106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4162 2.7714 2.9248 4.2709 -88.9861 -134.9234 -128.7625 -13.4535 -6.2421 -2.2259 28.5712 -17.3660 -11.2052 -13.4535 -6.2421 -2.2259 154.3132 -32.8262 62.5651 -24.6980 77.7683 114.2650 13.2720 -1.4668 31.2060 -7.8020 -11145.1888 -1734.9268 -502.2370 -391.5043 -605.4420 -312.4588 -289.2000 -211.6606 -217.7868 -2416.7902 -2443.3516 -357.6731 -14.3407 -62.5215 -0.5045 0 -1031.0519872 4.365E-9 9.072E-5 21.2419892,-12.9112323,-8.3307569,-10.0023683,-4.6408848,-1.6549041 C01 [X(C17H14O5)] 0.5571568 1.0903502 1.1506911 @ -0.000022510 0.000011929 0.000073678 0.000035990 0.000070894 -0.000089234 0.000008817 0.000174164 0.000106825 -0.000129466 0.000232324 0.000049828 -0.000098674 -0.000092920 -0.000239102 0.000195323 0.000060107 0.000152601 -0.000187573 0.000146718 -0.000033622 -0.000026155 -0.000438647 -0.000272877 -0.000091681 0.000086247 -0.000028832 0.000122580 -0.000053676 -0.000028801 -0.000068184 0.000006559 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AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000220136 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29255.inp" -scrdir="/scratch/" chk=000220136-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 000220136 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 16 16 16 16 16 12 12 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 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000099 0.045205 0.011233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.591061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.8926309017 248 584 248 78 78 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 36 36 36 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 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.227207 0.000000 6.398959 6.454040 0.000000 2.358974 10.116392 7.683911 0.000000 11.801626 2.359459 7.069837 11.841166 0.000000 4.246915 6.662098 2.401256 5.331076 7.905811 0.000000 6.711486 4.247080 2.402449 7.323093 5.333136 2.609541 0.000000 5.743866 5.747347 1.273360 6.756457 6.716049 1.501775 1.501394 0.000000 3.780261 6.594610 3.658627 4.266739 8.036733 1.419355 3.109448 2.569556 0.000000 8.005458 3.777732 2.855956 8.580238 4.266099 3.844009 1.419657 2.506691 4.362876 0.000000 3.676445 7.962178 2.850535 5.338336 9.172941 1.422598 3.847220 2.507626 2.444422 5.010944 0.000000 6.683916 3.679223 3.659907 6.983897 5.342980 3.110194 1.422430 2.570242 3.157287 2.444550 4.368806 0.000000 1.426257 8.919112 5.042492 2.949157 10.427169 2.827340 5.293570 4.327298 2.428177 6.582307 2.435912 5.342633 0.000000 9.032455 1.426416 5.041199 9.121110 2.950127 5.296507 2.827424 4.326783 5.347059 2.425245 6.590207 2.438969 7.681513 0.000000 2.530829 7.811961 4.830486 2.895200 9.361380 2.470894 4.508623 3.863601 1.411919 5.774489 2.840851 4.409247 1.415469 6.637352 0.000000 9.083836 2.533594 4.244393 9.411975 2.896296 5.049464 2.470996 3.819874 5.348753 1.408174 6.287178 2.844759 7.678383 1.417881 6.733579 0.000000 2.369567 8.992611 4.233181 4.332140 10.350180 2.454990 5.035845 3.807487 2.819400 6.270694 1.402555 5.335441 1.416378 7.669151 2.466663 7.494941 0.000000 7.930547 2.367469 4.815107 7.971462 4.331556 4.502251 2.454915 3.849992 4.407202 2.815694 5.774942 1.406194 6.632870 1.414264 5.593836 2.466870 6.718303 0.000000 1.417107 10.705089 7.542156 1.246674 12.380483 5.266682 7.544070 6.758461 4.477761 8.835448 4.942345 7.343555 2.524479 9.613865 3.074109 9.797950 3.724631 8.464434 0.000000 11.492633 1.417853 7.283458 11.389636 1.246192 7.790532 5.267841 6.741329 7.788221 4.476083 9.088749 4.946253 10.159357 2.525275 9.046908 3.076239 10.185056 3.723591 11.987791 0.000000 2.391861 12.192071 8.781912 2.461415 13.878723 6.595240 8.969499 8.095965 5.932138 10.267377 6.062038 8.793483 3.773149 11.097224 4.546194 11.267707 4.719490 9.930621 1.512074 13.485118 0.000000 12.546271 2.392048 8.705375 12.262853 2.461229 9.044446 6.595818 8.090857 8.928542 5.930329 10.350221 6.064939 11.263996 3.773538 10.107200 4.548855 11.380447 4.717725 12.940003 1.512180 14.429199 0.000000 4.679859 5.786540 3.990387 4.713035 7.246602 2.182001 2.818595 2.803527 1.094692 3.937518 3.439837 2.687606 3.415962 4.616563 2.160629 4.721802 3.913620 3.731207 5.164687 6.958930 6.664175 8.059035 0.000000 8.281823 4.693168 2.540783 9.037545 4.737727 4.095913 2.163741 2.670262 4.803024 1.094851 5.095288 3.428657 6.866075 3.424269 6.188686 2.173531 6.409916 3.910193 9.199538 5.184722 10.586555 6.683973 4.513076 0.000000 4.546588 8.270459 2.536643 6.375128 9.313839 2.168799 4.103395 2.674665 3.429348 5.101097 1.094412 4.813488 3.436046 6.877532 3.934878 6.429938 2.177447 6.191571 5.884443 9.322593 6.887486 10.633002 4.335862 5.025217 0.000000 5.885899 4.531285 3.994572 6.170040 6.369662 2.826201 2.188015 2.809187 2.694289 3.441404 3.950829 1.094347 4.618630 3.427545 3.739499 3.938689 4.715604 2.163899 6.505970 5.872716 7.927311 6.869850 2.429390 4.336880 4.529893 0.000000 2.816762 8.034581 5.784212 2.221060 9.663581 3.459468 5.175752 4.748634 2.182373 6.390549 3.930572 4.894490 2.183323 6.978273 1.089825 7.206687 3.454621 5.908513 2.821511 9.273276 4.328753 10.233663 2.495106 6.880376 5.024492 4.212454 0.000000 10.066117 2.819733 4.911038 10.398005 2.220478 5.989533 3.460021 4.687046 6.328386 2.180646 7.189671 3.934520 8.655735 2.185256 7.717495 1.089777 8.433199 3.454382 10.789617 2.823292 12.258940 4.331891 5.688168 2.518687 7.256134 5.028429 8.181612 0.000000 2.525332 9.993103 4.917754 4.796195 11.323883 3.455569 5.991689 4.690607 3.912803 7.190926 2.183980 6.328460 2.167483 8.661824 3.445284 8.449974 1.093744 7.715759 3.939246 11.180314 4.609289 12.384454 5.006895 7.254785 2.537243 5.692597 4.342111 9.367790 0.000000 8.201709 2.523022 5.781528 8.031704 4.795988 5.190185 3.454940 4.750516 4.915102 3.908964 6.413961 2.185551 6.999344 2.165837 5.931131 3.445968 7.216804 1.093746 8.605591 3.938410 10.048875 4.607224 4.225166 5.003433 6.904268 2.512338 6.109883 4.342396 8.203822 0.000000 2.408596 12.565476 8.656279 3.337549 14.196199 6.617354 9.110828 8.101642 6.179345 10.407219 5.863142 9.042855 3.825566 11.405711 4.873782 11.490840 4.466084 10.258576 2.171417 13.854087 1.098474 14.859349 7.033925 10.651748 6.556309 8.186314 4.889813 12.474629 4.109770 10.442781 0.000000 3.143523 12.494550 9.482437 2.789356 14.305776 7.226942 9.497048 8.723108 6.505989 10.836757 6.746536 9.171412 4.454702 11.472472 5.122895 11.764054 5.429090 10.235719 2.145666 13.825705 1.103868 14.684143 7.181913 11.240476 7.582512 8.235436 4.808039 12.786101 5.332185 10.240664 1.802412 0.000000 3.129678 12.761672 9.361622 2.799176 14.375913 7.210994 9.564725 8.694205 6.474902 10.804488 6.739994 9.443731 4.438732 11.673522 5.085463 11.802181 5.428561 10.560725 2.145316 14.016426 1.104083 14.967219 7.133756 11.082020 7.577890 8.637002 4.750019 12.758878 5.345628 10.703767 1.801281 1.776756 0.000000 12.202805 2.408814 8.850508 11.813022 3.337575 8.929991 6.617528 8.114332 8.714460 6.177216 10.227110 5.865457 10.975769 3.825924 9.808381 4.876900 11.171761 4.464323 12.524830 2.171898 13.993619 1.098504 7.846878 7.050163 10.578574 6.534476 9.873454 4.893619 12.176148 4.107398 14.459065 14.173771 14.557294 0.000000 13.338604 3.131445 9.200345 13.166941 2.797736 9.722898 7.213856 8.685726 9.723991 6.478520 10.975616 6.742556 12.035708 4.441381 10.937546 5.097113 12.059902 5.422993 13.794901 2.145252 15.275126 1.104046 8.911565 7.164436 11.171521 7.557166 11.127158 4.770605 13.030214 5.332471 15.660970 15.526037 15.852083 1.801513 0.000000 13.071743 3.142209 9.332063 12.659876 2.790162 9.639355 7.225584 8.711217 9.434150 6.499308 10.989025 6.750007 11.805009 4.452954 10.586918 5.116405 11.993503 5.431261 13.399907 2.145598 14.899030 1.103913 8.498603 7.193988 11.316281 7.569353 10.640526 4.793618 13.024764 5.341387 15.377703 15.171262 15.371473 1.802235 1.776698 0.000000 C17H14O5 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 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,19,20,6,7,13,14,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1;s2;s9s13;s10s14;s11s13;s12s14;s1s4;s2s5;s19;s20;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7042489 0.0902824 0.0817388 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= 12880 NPrTT= 66934 LenC2= 9967 LenP2D= 31536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.59252665133 -1030.27989857445 0.312628076887 -1030.84883499969 -0.568936425241 -1030.88975184910 -0.040916849408 -1031.03838139506 -0.148629545963 -1031.05001324323 -0.011631848173 -1031.05151031351 -0.001497070281 -1031.05183062359 -0.000320310075 -1031.05187381386 -0.000043190275 -1031.05187775998 -0.000003946114 -1031.05200309948 -0.000125339500 -1031.05200325011 -0.000000150631 -1031.05200340762 -0.000000157514 -1031.05200360527 -0.000000197644 -1031.05200364126 -0.000000035997 -1031.05200364324 -0.000000001974 -1031.05200364340 -0.000000000165 -1031.05200364338 0.000000000020 -1031.05200364337 0.000000000013 -1031.05200364 19 1.026206460983e+03 -5.537593058567e+03 1.915441963039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409058. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.07D+02 1.76D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.46D+02 3.08D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.11D+00 8.04D-02. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.55D-04 1.61D-03. 90 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.20D-08 1.64D-05. 13 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 7.34D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.59D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.218 -0.913 200.401 -14.538 -3.458 109.277 547.833 2.955 461.102 -47.817 -14.737 197.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2634.300S 2017-11-27T11:27:32.000+01:00 -18.83392 -18.83279 -18.78168 -18.78033 -18.75342 -10.05441 -10.05311 -9.99199 -9.99148 -9.99079 -9.92912 -9.92884 -9.92845 -9.92834 -9.92565 -9.92504 -9.92381 -9.92305 -9.92231 -9.92145 -9.92090 -9.92049 -1.03091 -1.02957 -0.96151 -0.96040 -0.94729 -0.80093 -0.79708 -0.73085 -0.72128 -0.69926 -0.69692 -0.69246 -0.68099 -0.62203 -0.60301 -0.57317 -0.57035 -0.54404 -0.52651 -0.51425 -0.47530 -0.45675 -0.45597 -0.44572 -0.44036 -0.43718 -0.43601 -0.41114 -0.41049 -0.40813 -0.40469 -0.39926 -0.39336 -0.39278 -0.38120 -0.37927 -0.37644 -0.37287 -0.36431 -0.35536 -0.35277 -0.34037 -0.33251 -0.32865 -0.32655 -0.31539 -0.31415 -0.30560 -0.29557 -0.24800 -0.24558 -0.24497 -0.24362 -0.23072 -0.22939 -0.20478 -0.10862 -0.07710 -0.06328 -0.05849 -0.05151 -0.03871 0.00577 0.04496 0.04696 0.08001 0.09072 0.09308 0.10333 0.10613 0.10925 0.12261 0.12269 0.13324 0.13769 0.14113 0.14483 0.14642 0.14743 0.15162 0.15464 0.16085 0.16174 0.16358 0.17356 0.18371 0.19585 0.20578 0.20636 0.21773 0.22988 0.23337 0.23427 0.24110 0.24397 0.24961 0.25332 0.25809 0.26709 0.26853 0.27100 0.27655 0.28733 0.29714 0.30925 0.31184 0.31535 0.31968 0.32920 0.33146 0.33797 0.33932 0.35070 0.35263 0.35980 0.36325 0.36748 0.37006 0.37681 0.38128 0.38580 0.39142 0.39408 0.40170 0.41213 0.41470 0.41662 0.42361 0.43148 0.44564 0.45747 0.46966 0.47415 0.47974 0.48580 0.49140 0.49878 0.52765 0.53044 0.53356 0.53807 0.56303 0.58376 0.60339 0.60465 0.60920 0.61618 0.63678 0.64121 0.65002 0.65891 0.67521 0.68876 0.70245 0.70617 0.71203 0.72121 0.76083 0.77916 0.78424 0.78671 0.80296 0.80863 0.83281 0.84362 0.85208 0.86834 0.88058 0.89920 0.91163 0.91539 0.92488 0.93115 0.94030 0.96588 0.97893 0.99030 1.02499 1.03715 1.03964 1.04102 1.04310 1.05680 1.07717 1.09647 1.10195 1.12092 1.15359 1.15687 1.19165 1.19679 1.23475 1.24105 1.28116 1.29382 1.37584 1.38530 1.45312 1.45918 1.63343 1.63483 1.65858 1.69026 1.69261 22.24715 22.34884 22.35067 22.38975 22.49607 22.53757 22.55636 22.56209 22.58103 22.59367 22.59454 22.63255 22.67122 22.70645 22.71224 22.76400 22.76912 41.49052 41.49204 41.50342 41.50475 41.54606 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 32 33 34 35 36 O O O O O C C 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 H H -0.285165 -0.287643 -0.225934 -0.220223 -0.217950 0.302070 0.304265 0.005073 -0.359807 -0.355950 -0.341399 -0.342740 0.345392 0.347037 -0.328317 -0.323065 -0.398350 -0.405035 0.268895 0.270805 -0.755894 -0.756760 0.269625 0.274879 0.277549 0.271977 0.304617 0.306662 0.260703 0.260385 0.261204 0.252777 0.253447 0.260236 0.253516 0.253119 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 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.285165 -0.287643 -0.225934 -0.220223 -0.217950 0.302070 0.304265 0.005073 -0.090183 -0.081071 -0.063850 -0.070763 0.345392 0.347037 -0.023700 -0.016403 -0.137647 -0.144649 0.268895 0.270805 0.011534 0.010111 0.00000 -6.19072498e-01 -1.40072416e+00 6.91028830e-01 3.62217717e+02 -9.13355312e-01 2.00401327e+02 -1.45376453e+01 -3.45766898e+00 1.09277383e+02 -75.0268 -71.0427 -3.1894 0.0002 0.0005 0.0009 2.0433 7.4614 17.9676 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.0239 -71.0426 17.9137 22.4906 31.9313 41.4199 59.1966 67.3971 92.4945 118.8027 134.3781 138.7162 177.8762 213.1328 228.3271 276.4232 296.4862 310.5183 344.7274 347.8678 387.6797 410.4065 413.8792 422.1483 496.1975 498.0440 537.3390 538.8396 565.3100 565.7964 587.7423 620.3324 624.5432 659.3559 676.0520 691.4242 735.1490 744.9812 766.7232 775.2100 843.1832 853.7535 866.5757 875.5341 880.8039 882.4794 917.5755 974.1464 984.0420 994.2144 997.3883 997.8193 998.5349 1008.5005 1011.5933 1044.9628 1044.9781 1115.5840 1120.0222 1143.3195 1151.6471 1153.1652 1165.9675 1168.6190 1200.4180 1204.5606 1286.0527 1301.5875 1305.8429 1370.8737 1373.1442 1385.9632 1386.0485 1413.1014 1413.8969 1453.3806 1453.4894 1457.7653 1457.8066 1482.5294 1488.8285 1529.0740 1572.0675 1581.3979 1608.0892 1612.6901 1657.2246 1658.9977 3009.2628 3009.2970 3095.2518 3095.3688 3145.6761 3146.4153 3149.1445 3153.9907 3155.7960 3157.7751 3174.2175 3175.8574 3210.9705 3212.8749 1.0437 1.0484 8.1551 7.4254 4.8206 4.0771 4.2316 5.1907 4.3591 6.7357 7.0007 5.7877 6.9043 7.1415 5.1744 6.7585 6.5676 6.1247 5.3172 5.5961 4.2196 2.9662 5.2657 3.0882 4.3970 3.5289 3.4827 4.5753 3.3686 3.3951 4.6786 6.9077 6.9105 5.7726 4.4917 6.1295 4.2518 6.9072 6.3729 3.6610 1.3101 1.3029 1.4802 1.8454 6.9423 6.2902 5.5622 1.3511 1.3576 1.3594 1.6900 1.7192 1.6573 2.8650 2.4206 1.6055 1.6061 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