Gaussian 09 GINC-KIMIK2031 CBGUSER 000228100 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1140999999999 0 1 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32469.inp" -scrdir="/scratch/" chk=000228100.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 000228100 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 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 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 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 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 1 1 1 1 1 1 1 1 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 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 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 7 13 8 14 9 15 11 16 12 17 8 9 18 10 19 11 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4426 1.452 1.4414 1.4429 1.4413 1.441 1.437 1.445 1.4211 1.4471 1.4496 1.4379 1.5496 1.5456 1.1094 1.5479 1.1142 1.5442 1.1162 1.5343 1.1202 1.1038 1.1055 1.1042 1.0925 1.0992 1.0956 1.0977 1.0931 1.0941 1.093 1.0988 1.0947 1.0953 1.0956 1.0927 1.0937 1.0971 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 7 8 9 11 12 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 5 5 9 6 6 6 10 10 23 2 2 2 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 13 14 15 16 17 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 8 12 21 12 21 21 5 9 22 9 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.9782 114.7261 114.2918 113.9622 114.3962 113.3076 101.9062 112.9172 109.9801 109.4468 112.3537 110.0494 107.7545 107.733 110.9392 111.3547 110.1676 108.8717 105.4342 111.3556 110.7348 109.1794 110.1718 109.8724 113.5923 102.6703 107.8136 113.0508 108.3552 111.2086 103.1052 108.8899 109.6871 106.2995 112.7356 115.3512 103.1776 110.5603 109.4351 110.724 112.7895 109.9742 110.2987 110.2348 102.3618 111.0501 111.3238 111.2634 102.2534 110.8585 110.5962 110.6756 110.7486 111.3718 109.968 110.3646 102.5639 111.0069 111.364 111.2778 102.4857 109.8891 110.0289 111.0233 111.5207 111.5328 110.6913 102.5657 110.6052 110.7722 111.2274 110.6761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 10 10 10 13 13 13 7 7 7 14 14 14 8 8 8 15 15 15 9 9 9 16 16 16 11 11 11 17 17 17 12 12 12 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 3 3 3 7 7 7 19 19 19 4 4 4 7 7 7 20 20 20 1 1 1 8 8 8 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 13 13 13 8 8 8 14 14 14 9 9 9 15 15 15 11 11 11 16 16 16 12 12 12 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 12 21 5 9 22 8 9 18 25 26 27 7 10 19 28 29 30 7 11 20 31 32 33 1 9 22 34 35 36 10 23 24 37 38 39 3 10 19 3 10 19 3 10 19 4 11 20 4 11 20 4 11 20 1 12 21 1 12 21 1 12 21 1 5 22 1 5 22 1 5 22 6 23 24 6 23 24 6 23 24 51.047 173.466 -69.0368 -170.4175 -57.8218 69.2679 -166.6367 76.0698 -47.2806 63.3756 -59.6152 -178.0704 -92.4944 147.2531 28.1778 -179.6615 62.3431 -61.6987 -161.4706 80.2419 -42.325 67.3419 -55.458 -174.0982 -65.027 -179.5087 53.1754 175.3887 57.299 -65.8847 -171.3747 -52.9514 68.329 -61.3888 -179.5919 62.3558 173.4872 -68.5707 52.3319 -66.7452 51.1968 172.0995 55.8232 173.7653 -65.3321 -66.0124 53.7242 174.4684 -178.7685 -59.0319 61.7122 57.2996 177.0362 -62.2197 71.4982 -44.986 -168.7252 -46.4568 -162.941 73.3198 -168.1156 75.4002 -48.339 177.0289 -72.4998 53.2406 61.0176 171.4889 -62.7707 -59.9094 50.5619 176.3024 138.0957 19.7866 -103.932 -99.1203 142.5706 18.852 23.0351 -95.274 141.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9868 LenP2D= 31570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00332 0.00561 0.00662 0.00871 0.01056 0.01077 0.01097 0.01122 0.01166 0.01193 0.01365 0.01400 0.01476 0.03067 0.03310 0.04401 0.04838 0.04889 0.05100 0.05211 0.05517 0.05733 0.06003 0.06083 0.06595 0.06848 0.07041 0.07636 0.07831 0.09272 0.09907 0.09983 0.10049 0.10064 0.10127 0.10486 0.10514 0.10555 0.10581 0.10596 0.10813 0.11000 0.11519 0.13268 0.14780 0.15868 0.15943 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16016 0.16032 0.16071 0.16095 0.16537 0.16667 0.18241 0.18927 0.19981 0.20592 0.23114 0.24924 0.25015 0.25954 0.26462 0.26550 0.27419 0.28009 0.30427 0.30510 0.31663 0.32002 0.32153 0.32539 0.32726 0.33069 0.33226 0.33248 0.33882 0.33935 0.34010 0.34156 0.34161 0.34205 0.34244 0.34326 0.34345 0.34373 0.34420 0.34460 0.34481 0.34522 0.34769 0.36740 0.37532 0.38625 0.38867 0.39114 0.39263 0.39460 0.39622 0.40347 0.41120 0.42134 0.45378 RFO step: Lambda=-7.45496707D-08. 1 2 3 0.00127974 0.00000185 0.00000000 0.00000143 0.00000005 0.00000005 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 R38 R39 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.79171 2.80817 2.77902 2.77764 2.77821 2.76530 2.76725 2.77934 2.70106 2.78178 2.77556 2.75788 2.92953 2.92273 2.09972 2.91333 2.09433 2.91473 2.10074 2.88924 2.09779 2.10790 2.09865 2.09427 2.09833 2.08501 2.08288 2.08223 2.09864 2.09647 2.09790 2.08532 2.08276 2.08011 2.08580 2.09703 2.09974 2.08184 2.10017 1.95987 2.00512 1.96966 1.99124 1.97836 1.95269 1.82830 1.96856 1.91983 1.92135 1.93193 1.89378 1.92021 1.90739 1.93234 1.91763 1.90090 1.88504 1.87599 1.98247 1.93992 1.89945 1.88736 1.87642 1.94375 1.84051 1.91991 1.96792 1.86838 1.92409 1.87322 1.89450 1.89570 1.91066 1.94938 1.93838 1.85995 1.92953 1.93341 1.91565 1.91121 1.91340 1.93197 1.93855 1.84081 1.90618 1.90917 1.93650 1.85021 1.95726 1.93844 1.90184 1.91323 1.90184 1.93058 1.93910 1.84326 1.90722 1.91061 1.93237 1.84611 1.92958 1.93286 1.92520 1.91638 1.91293 1.94483 1.85813 1.94611 1.91111 1.89553 1.90758 1.02528 -3.11779 -1.04332 3.13950 -1.08018 1.02928 -2.72138 1.47220 -0.64459 0.97264 -1.14802 3.03583 -1.57683 2.59947 0.52524 -3.11045 1.09920 -1.03346 -2.69019 1.49071 -0.62804 1.00305 -1.11837 3.06865 -1.16670 3.06348 0.90929 -3.05294 1.14613 -0.97761 3.11339 -1.08894 1.03573 -1.04851 -3.13128 1.07270 3.01429 -1.16817 0.89336 -1.14797 0.95275 3.01428 0.94568 3.04641 -1.17525 -1.14199 1.01200 3.04535 3.10615 -1.02305 1.01030 0.98953 -3.13966 -1.10631 1.16668 -0.89837 -3.01726 -0.94179 -3.00683 1.15746 -3.01311 1.20503 -0.91387 -3.12835 -1.08872 1.07194 1.06585 3.10548 -1.01705 -0.97450 1.06513 -3.05739 3.10502 1.01515 -1.08609 -1.05362 3.13970 1.03846 1.03334 -1.05653 3.12541 0.00004 0.00002 0.00000 0.00003 0.00007 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00007 0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00005 -0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00006 -0.00006 -0.00002 0.00002 0.00002 0.00005 -0.00004 0.00011 -0.00009 -0.00007 0.00004 -0.00019 0.00007 0.00009 0.00003 0.00002 -0.00002 0.00006 -0.00006 0.00002 -0.00006 -0.00004 0.00008 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00006 0.00004 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00009 0.00004 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 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0.00003 0.00013 -0.00004 0.00009 -0.00002 0.00003 -0.00001 -0.00001 -0.00007 -0.00014 0.00008 -0.00009 -0.00003 0.00007 0.00011 -0.00003 -0.00006 0.00001 0.00012 0.00001 -0.00006 -0.00007 -0.00003 -0.00001 0.00003 0.00006 0.00002 0.00002 -0.00012 0.00001 0.00013 0.00002 -0.00007 -0.00002 0.00002 -0.00002 -0.00006 0.00002 0.00006 0.00000 -0.00010 0.00003 0.00000 0.00006 0.00000 0.00020 0.00014 0.00008 -0.00042 -0.00039 -0.00048 0.00034 0.00021 0.00008 -0.00018 -0.00027 -0.00018 -0.00205 -0.00212 -0.00232 -0.00182 -0.00180 -0.00180 0.00092 0.00096 0.00112 -0.00021 -0.00031 -0.00017 -0.00085 -0.00087 -0.00076 0.00047 0.00054 0.00046 0.00131 0.00122 0.00136 -0.00051 -0.00046 -0.00041 -0.00036 -0.00041 -0.00017 -0.00040 -0.00044 -0.00020 -0.00029 -0.00034 -0.00010 0.00073 0.00054 0.00057 0.00063 0.00043 0.00046 0.00079 0.00059 0.00062 -0.00015 -0.00002 -0.00008 0.00016 0.00029 0.00023 0.00002 0.00015 0.00009 0.00010 0.00019 0.00012 0.00005 0.00014 0.00008 -0.00003 0.00007 0.00000 0.00132 0.00132 0.00117 0.00118 0.00119 0.00103 0.00134 0.00134 0.00119 2.79182 2.80818 2.77904 2.77772 2.77843 2.76540 2.76721 2.77935 2.70102 2.78178 2.77561 2.75788 2.92947 2.92282 2.09970 2.91329 2.09428 2.91483 2.10069 2.88908 2.09784 2.10787 2.09867 2.09425 2.09829 2.08499 2.08289 2.08223 2.09863 2.09643 2.09786 2.08534 2.08277 2.08010 2.08583 2.09700 2.09970 2.08184 2.10013 1.95974 2.00517 1.96963 1.99115 1.97834 1.95292 1.82838 1.96844 1.91984 1.92147 1.93166 1.89394 1.91982 1.90743 1.93241 1.91786 1.90086 1.88515 1.87614 1.98223 1.93995 1.89946 1.88743 1.87641 1.94367 1.84044 1.91994 1.96795 1.86850 1.92406 1.87332 1.89448 1.89573 1.91064 1.94937 1.93831 1.85981 1.92960 1.93333 1.91562 1.91128 1.91351 1.93194 1.93849 1.84081 1.90630 1.90918 1.93645 1.85014 1.95723 1.93843 1.90188 1.91329 1.90186 1.93061 1.93898 1.84327 1.90735 1.91064 1.93231 1.84609 1.92960 1.93284 1.92513 1.91640 1.91299 1.94483 1.85803 1.94613 1.91111 1.89560 1.90758 1.02548 -3.11764 -1.04324 3.13908 -1.08057 1.02881 -2.72104 1.47241 -0.64452 0.97247 -1.14829 3.03565 -1.57888 2.59735 0.52292 -3.11227 1.09740 -1.03526 -2.68928 1.49167 -0.62692 1.00284 -1.11868 3.06848 -1.16755 3.06261 0.90853 -3.05248 1.14668 -0.97715 3.11469 -1.08771 1.03709 -1.04903 -3.13173 1.07229 3.01393 -1.16859 0.89319 -1.14837 0.95231 3.01408 0.94539 3.04606 -1.17535 -1.14125 1.01254 3.04592 3.10678 -1.02261 1.01076 0.99032 -3.13907 -1.10569 1.16653 -0.89838 -3.01734 -0.94162 -3.00654 1.15769 -3.01309 1.20518 -0.91377 -3.12825 -1.08853 1.07206 1.06590 3.10562 -1.01698 -0.97452 1.06520 -3.05740 3.10633 1.01647 -1.08493 -1.05244 3.14089 1.03949 1.03467 -1.05518 3.12660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.008803 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626155e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 7 13 8 14 9 15 11 16 12 17 8 9 18 10 19 11 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4773 1.486 1.4706 1.4699 1.4702 1.4633 1.4644 1.4708 1.4293 1.4721 1.4688 1.4594 1.5502 1.5466 1.1111 1.5417 1.1083 1.5424 1.1117 1.5289 1.1101 1.1155 1.1106 1.1082 1.1104 1.1033 1.1022 1.1019 1.1106 1.1094 1.1102 1.1035 1.1022 1.1007 1.1038 1.1097 1.1111 1.1017 1.1114 -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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 7 8 9 11 12 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 5 5 9 6 6 6 10 10 23 2 2 2 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 13 14 15 16 17 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 8 12 21 12 21 21 5 9 22 9 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.2926 114.8849 112.8531 114.0897 113.3515 111.8807 104.7539 112.79 109.9981 110.0854 110.6916 108.5054 110.0199 109.2856 110.7151 109.8718 108.9137 108.005 107.4862 113.5874 111.1492 108.8306 108.1377 107.5107 111.3687 105.4534 110.0025 112.7536 107.0501 110.2424 107.3279 108.5471 108.6157 109.4726 111.691 111.0611 106.5675 110.5537 110.7764 109.7589 109.5044 109.6296 110.6937 111.0706 105.4704 109.216 109.3872 110.9534 106.0093 112.1427 111.0643 108.9675 109.62 108.9673 110.6143 111.1025 105.6111 109.2759 109.47 110.7169 105.7741 110.5566 110.7449 110.3056 109.8006 109.603 111.4306 106.4632 111.5036 109.4986 108.606 109.2963 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 11 10 10 10 13 13 13 7 7 7 14 14 14 8 8 8 15 15 15 9 9 9 16 16 16 11 11 11 17 17 17 12 12 12 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 3 3 3 7 7 7 19 19 19 4 4 4 7 7 7 20 20 20 1 1 1 8 8 8 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 13 13 13 8 8 8 14 14 14 9 9 9 15 15 15 11 11 11 16 16 16 12 12 12 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 12 21 5 9 22 8 9 18 25 26 27 7 10 19 28 29 30 7 11 20 31 32 33 1 9 22 34 35 36 10 23 24 37 38 39 3 10 19 3 10 19 3 10 19 4 11 20 4 11 20 4 11 20 1 12 21 1 12 21 1 12 21 1 5 22 1 5 22 1 5 22 6 23 24 6 23 24 6 23 58.7441 -178.6361 -59.7777 179.8802 -61.8897 58.9735 -155.9235 84.3507 -36.9325 55.7283 -65.7769 173.9401 -90.3455 148.9386 30.0938 -178.2158 62.9795 -59.213 -154.1368 85.4114 -35.9838 57.4705 -64.0779 175.8206 -66.8471 175.5243 52.0986 -174.9208 65.6687 -56.013 178.384 -62.3916 59.343 -60.0753 -179.4091 61.4612 172.7061 -66.9314 51.1857 -65.7738 54.5887 172.7057 54.1837 174.5462 -67.3367 -65.4311 57.9835 174.4858 177.9692 -58.6162 57.8861 56.6961 -179.8892 -63.3869 66.8458 -51.4726 -172.8764 -53.9604 -172.2788 66.3174 -172.6385 69.0431 -52.3607 -179.2412 -62.3791 61.4175 61.0686 177.9307 -58.2727 -55.8345 61.0276 -175.1758 177.9043 58.1639 -62.2285 -60.368 179.8916 59.4991 59.2059 -60.5345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.394877 0.000000 3.009352 3.598382 0.000000 3.713531 2.895251 4.222562 0.000000 2.250239 4.259232 4.462577 2.938877 0.000000 3.418777 4.730338 3.816342 6.553805 5.656107 0.000000 2.904422 1.441357 2.416801 2.374023 3.733175 4.651982 0.000000 2.502941 2.323895 1.441318 3.751536 4.160154 3.280722 1.549632 0.000000 2.438184 2.490217 2.949080 1.437038 2.374063 5.240444 1.545554 2.526830 0.000000 1.442649 2.897060 2.415049 4.230143 3.595430 2.338690 2.558178 1.547904 2.911130 0.000000 1.451970 2.903829 3.587706 2.462925 1.421136 4.675068 2.518261 2.944137 1.544246 2.454489 0.000000 2.325111 4.367529 2.798575 5.608119 4.526378 1.449646 3.915565 2.570932 4.209012 1.534253 3.695914 0.000000 4.576330 1.442942 4.798799 2.829428 4.882666 6.145374 2.428883 3.670887 3.138675 4.299172 3.721015 5.794967 0.000000 4.435238 4.326203 1.440992 5.099687 5.817215 4.621865 3.217947 2.421298 4.041988 3.665250 4.924755 3.878265 5.373343 0.000000 4.415280 4.320555 5.116379 1.444959 2.920803 7.579474 3.691032 4.916688 2.416533 5.245629 3.139559 6.483301 4.190050 6.017718 0.000000 2.770636 5.215690 5.498269 4.268350 1.447100 5.836233 4.918611 5.118972 3.722070 4.165783 2.410932 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85933 0.94287 0.90165 0.96964 1.15852 1.30963 0.15747 0.40287 0.44421 1.13231 0.85944 0.93741 0.91035 1.17404 1.27284 0.99267 0.37580 0.42375 0.21100 1.13231 0.85944 0.93658 0.91734 1.31925 1.11958 1.00161 0.45825 0.32048 0.22352 1.13230 0.85941 0.93597 0.91965 0.94865 1.24150 1.25159 0.15235 0.43977 0.42779 1.13232 0.85940 0.94043 0.90272 1.22247 0.97131 1.24915 0.41790 0.16099 0.43217 1.13235 0.85942 0.94345 0.89564 0.98879 1.25836 1.18283 0.17929 0.42625 0.41051 1.17443 0.81389 0.74129 0.58998 0.90131 0.92905 0.72370 0.04385 0.24037 -0.00669 1.17444 0.81390 0.74237 0.59111 0.91470 0.92691 0.71345 0.15142 0.08095 -0.02032 1.17440 0.81393 0.74415 0.54976 0.76047 0.87247 0.93435 -0.02297 0.04461 0.15981 1.17441 0.81392 0.74659 0.56475 0.78299 0.82412 0.95551 -0.01110 0.01298 0.16590 1.17454 0.81394 0.76505 0.51958 0.71265 0.83775 0.94271 0.03934 0.02132 0.16991 1.17441 0.81406 0.74773 0.65284 0.77600 0.95447 0.86422 0.05796 0.20921 0.12413 1.17432 0.81426 0.75182 0.66342 0.86201 0.89466 0.89686 0.13781 0.16259 0.16122 1.17434 0.81426 0.75247 0.65780 0.93332 0.79879 0.91875 0.17580 0.10451 0.18748 1.17433 0.81423 0.75095 0.66885 0.77519 0.95893 0.91872 0.10098 0.19042 0.17355 1.17433 0.81427 0.75115 0.65901 0.98555 0.72898 0.93741 0.20998 0.07889 0.17116 1.17433 0.81431 0.75272 0.64319 0.79782 0.90030 0.95526 0.10414 0.15966 0.19475 0.51639 0.25115 0.51077 0.25507 0.50518 0.24364 0.50663 0.24129 0.51640 0.25892 0.51381 0.26796 0.51459 0.24934 0.52073 0.28115 0.50827 0.22719 0.51837 0.26616 0.51569 0.24841 0.52069 0.27107 0.51880 0.26853 0.51996 0.27619 0.50940 0.22943 0.51872 0.26490 0.51703 0.25664 0.51320 0.23942 0.51978 0.27821 0.52005 0.28042 0.51626 0.25427 0.51915 0.27671 -0.1359 0.4709 -0.8322 0.9657 -93.6140 -92.3106 -101.7239 0.0457 6.6418 -5.1418 2.2688 3.5722 -5.8411 0.0457 6.6418 -5.1418 19.4694 -56.2405 -1.9784 8.5421 -36.5102 -18.4427 17.4578 -6.0901 -4.3523 2.3866 -3048.3172 -1663.9948 -789.1838 -68.4393 -149.1331 -184.5486 1.5009 -149.9151 -0.8298 -801.6392 -686.7461 -412.5574 -5.5488 -27.6661 -56.8075 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487361 0.000000 2.983090 3.704443 0.000000 3.785810 2.957844 4.302603 0.000000 2.348723 4.283870 4.608531 2.953872 0.000000 3.673928 4.587881 3.368824 6.529646 6.007993 0.000000 2.907587 1.470593 2.474896 2.428484 3.773923 4.369027 0.000000 2.493770 2.393127 1.470163 3.805339 4.240770 2.914764 1.550240 0.000000 2.458742 2.513326 3.008655 1.464366 2.427324 5.176417 1.546643 2.538142 0.000000 1.477310 2.916379 2.456677 4.284683 3.683988 2.403227 2.530762 1.541667 2.925695 0.000000 1.486018 2.950315 3.613101 2.516145 1.429340 4.859260 2.512194 2.945759 1.542411 2.460938 0.000000 2.392428 4.347780 2.886698 5.717761 4.734881 1.468761 3.906756 2.556876 4.294391 1.528918 3.756061 0.000000 4.788378 1.469861 4.876804 3.017824 5.062014 5.995497 2.478366 3.720904 3.265462 4.375633 3.936040 5.816567 0.000000 4.429457 4.396057 1.463333 5.143972 5.964745 3.996968 3.250292 2.444126 4.079865 3.713237 4.948653 3.973715 5.348070 0.000000 4.521750 4.418050 5.130773 1.470761 3.046627 7.623979 3.733813 4.949024 2.462857 5.333177 3.269501 6.646114 4.426629 5.975029 0.000000 2.891419 5.191076 5.655009 4.291752 1.472057 6.368513 4.936101 5.188204 3.774318 4.241472 2.424448 5.047637 6.021451 7.084215 4.372200 0.000000 4.816618 6.044141 4.387910 7.900302 7.160575 1.459409 5.763811 4.255936 6.504970 3.734291 6.135996 2.425863 7.441754 4.822098 8.918245 7.396699 0.000000 3.906543 2.124823 2.700315 2.630067 4.586632 5.045888 1.111124 2.203428 2.172002 3.502653 3.473351 4.737801 2.595928 2.995057 3.824533 5.866342 6.376852 0.000000 3.427592 2.543448 2.131269 4.599092 5.260262 2.625006 2.178377 1.108272 3.491000 2.158993 3.900766 2.857314 3.778730 2.526144 5.852046 6.129012 3.949175 2.576708 0.000000 2.636605 3.445092 2.615101 2.134206 2.663500 5.303264 2.167573 2.735248 1.111664 3.227285 2.155608 4.332761 4.227613 3.668463 2.589368 4.064438 6.501231 2.504130 3.774690 0.000000 2.129956 2.564725 3.392644 4.483451 4.014527 2.646262 2.782210 2.147711 3.336066 1.110103 2.719318 2.178163 3.982948 4.498666 5.672784 4.393699 4.026420 3.808150 2.398733 3.929082 0.000000 2.123852 2.589370 4.305355 2.818665 2.113243 4.989163 2.754900 3.301462 2.204500 2.695971 1.115452 4.066389 3.479598 5.565371 3.777981 2.657225 6.325424 3.774097 4.039225 3.097559 2.475970 0.000000 2.613540 4.974599 3.912407 6.258768 4.798544 2.129773 4.697237 3.512621 4.879637 2.172314 4.008630 1.110555 6.430815 5.067010 7.116202 4.777291 2.717050 5.630424 3.843516 4.980091 2.518572 4.208040 0.000000 2.643579 4.930898 2.528215 5.867915 4.846420 2.130786 4.173422 2.798382 4.403868 2.167313 4.043827 1.108241 6.367496 3.581504 6.627528 5.275838 2.695251 4.864159 3.252786 4.156961 3.092586 4.609952 1.813409 0.000000 5.435217 2.132358 4.902639 3.432248 5.809081 6.309626 2.730147 3.932700 3.715340 4.906866 4.681074 6.265589 1.110389 5.070985 4.761932 6.898278 7.712416 2.385441 3.849820 4.494996 4.655450 4.406739 7.013843 6.712020 0.000000 4.871910 2.131655 5.274068 2.359726 4.618072 6.697385 2.808848 4.247557 3.055470 4.791592 3.740007 6.302869 1.103340 5.868500 3.631187 5.612206 8.154729 2.933013 4.544518 4.041309 4.483255 3.315834 6.846795 6.783761 1.804657 0.000000 5.374857 2.059042 5.687871 3.978423 5.726650 6.266532 3.376946 4.397390 4.193960 4.852483 4.590961 6.227374 1.102211 6.156194 5.360816 6.492987 7.688976 3.602592 4.281417 5.208668 4.227130 3.910470 6.744040 6.920032 1.805650 1.817144 0.000000 4.966994 5.395992 2.060299 5.750802 6.391899 4.643794 4.139777 3.360448 4.699884 4.454688 5.557621 4.508683 6.329708 1.101867 6.365271 7.513875 5.241797 3.853077 3.571908 4.056128 5.359488 6.309958 5.550987 3.865722 6.035960 6.756886 7.188575 0.000000 4.904801 4.159873 2.144698 4.769897 6.141920 4.802231 3.048038 2.764762 3.975901 4.239739 5.111895 4.798937 4.838656 1.110554 5.623460 7.382825 5.754760 2.431381 2.788642 3.659466 4.887374 5.662022 5.885525 4.534382 4.377297 5.338098 5.701434 1.800809 0.000000 4.871673 4.645554 2.130515 5.931842 6.671890 3.509068 3.772091 2.718650 4.829258 3.867746 5.538700 3.886613 5.645331 1.109406 6.897286 7.676068 4.196797 3.605465 2.363143 4.575409 4.515940 6.014280 4.988898 3.627569 5.355783 6.329528 6.303737 1.807158 1.806937 0.000000 4.735787 4.899976 4.841242 2.131977 3.519149 7.679544 3.923814 4.977482 2.724185 5.520138 3.734826 6.700371 5.022670 5.556383 1.110163 4.914925 8.894654 3.834564 5.906783 2.393830 6.043888 4.457637 7.259454 6.505624 5.176488 4.367911 6.044089 5.779307 5.204587 6.568524 0.000000 4.308485 4.855954 5.490648 2.132963 2.374627 7.725840 4.243883 5.289613 2.779160 5.364334 3.050883 6.605051 5.030790 6.522015 1.103503 3.536022 8.974481 4.569407 6.269343 2.893907 5.695323 3.578181 6.914633 6.595580 5.541265 4.225549 5.867708 6.877865 6.329694 7.424107 1.805273 0.000000 5.524229 4.921400 6.055487 2.061630 3.976604 8.536387 4.438075 5.795628 3.367183 6.256286 4.190325 7.630396 4.597422 6.777994 1.102151 5.187218 9.871122 4.385342 6.607072 3.609147 6.487051 4.507529 8.107539 7.664113 4.861231 3.656793 5.469529 7.197739 6.290332 7.684283 1.806339 1.814646 0.000000 3.863729 6.127551 6.468067 4.798509 2.063871 7.391398 5.798428 6.136325 4.486328 5.272167 3.328489 6.027012 6.840196 7.876177 4.545258 1.100745 8.369792 6.644369 7.122049 4.647286 5.482673 3.631476 5.739122 6.143911 7.692005 6.304530 7.347116 8.213726 8.147007 8.546904 5.051993 3.545340 5.278630 0.000000 2.605658 5.487888 5.460364 4.981796 2.127504 5.797835 5.166041 5.083244 4.173388 3.930132 2.749342 4.424018 6.518740 6.922175 5.168794 1.103758 6.675988 6.149220 5.992505 4.333950 4.172269 3.068938 3.997085 4.616511 7.367916 6.269154 6.970279 7.299497 7.379754 7.429216 5.568284 4.407611 6.076651 1.809190 0.000000 3.305132 5.005206 6.142979 4.449623 2.134389 6.521902 5.071481 5.424254 4.085008 4.425204 2.681320 5.336668 5.728596 7.546979 4.724178 1.109702 7.613053 6.049218 6.247634 4.628918 4.294232 2.429379 5.009826 5.769403 6.708513 5.321396 6.030568 8.103776 7.784308 8.052220 5.449291 3.955023 5.398725 1.808491 1.808755 0.000000 5.006190 6.520885 4.203684 8.069241 7.300886 2.132948 5.996681 4.448903 6.636648 4.087773 6.378136 2.709675 7.923898 4.530219 8.967980 7.619483 1.111132 6.515889 4.273617 6.444789 4.630078 6.746531 3.112570 2.503013 8.118882 8.582312 8.299990 4.723506 5.563829 3.967872 8.811089 9.034013 9.960326 8.521242 6.867961 7.985399 0.000000 5.695738 6.400106 4.989063 8.516626 8.041865 2.062723 6.247584 4.777520 7.178446 4.465659 6.921010 3.351316 7.712212 5.169143 9.624182 8.324802 1.101665 6.763374 4.227822 7.234830 4.608061 7.021909 3.701941 3.682880 7.895095 8.530242 7.870636 5.643203 6.020312 4.351009 9.611364 9.763315 10.527152 9.329983 7.655381 8.466234 1.807054 0.000000 5.014635 6.584482 5.170104 8.388615 7.297386 2.134027 6.399349 4.950975 6.989562 4.113777 6.385025 2.721836 8.007010 5.785752 9.364893 7.310776 1.111362 7.131503 4.757978 7.028220 4.295504 6.510554 2.539887 3.093906 8.400164 8.665846 8.186756 6.183373 6.724187 5.246151 9.408465 9.299537 10.336995 8.261019 6.491796 7.485416 1.804919 1.804985 0.000000 0.5887655 0.3107400 0.2584669 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= 208 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9846 LenP2D= 31420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.80D-03 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= 207 208 208 208 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.259289564430 -882.324538986451 -0.065249422021 -882.479798502030 -0.155259515579 -882.491252524490 -0.011454022460 -882.495349594585 -0.004097070095 -882.495368703240 -0.000019108656 -882.495375260078 -0.000006556838 -882.495313111628 0.000062148450 -882.495313297502 -0.000000185874 -882.495313310727 -0.000000013225 -882.495313363530 -0.000000052803 -882.495313365347 -0.000000001817 -882.495313365412 -0.000000000065 -882.495313365429 -0.000000000017 -882.495313365 14 8.793629274281e+02 -4.951029057309e+03 1.748059088200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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. -5.34734632e-02 1.85254658e-01 -3.27394331e-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 32 33 34 35 36 37 38 39 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 0.004661023 -0.005748848 -0.006255527 -0.006502859 -0.006131621 0.003981385 0.001762893 -0.010694159 -0.009669988 0.002190492 0.007901815 0.005238316 0.014338213 0.006940205 -0.002118937 -0.001500651 0.005245542 0.010168787 -0.013833303 -0.008906080 -0.004114093 0.004166824 -0.000872186 0.000603501 -0.008018425 0.005525828 0.007383364 -0.007295427 0.000215803 0.006236392 -0.002076276 -0.000852504 -0.021873427 -0.005328306 0.008356108 0.009890914 0.002307719 -0.006460030 0.013967978 0.004499147 -0.009119485 -0.009271213 0.008543930 -0.000973203 0.008425969 0.002418467 -0.002694988 -0.008439079 -0.001818174 0.008798072 0.011324339 0.000398957 -0.000049894 -0.003430276 0.002867809 -0.001964139 0.001385747 -0.004225263 -0.003385852 0.004517947 -0.005323908 0.001684234 -0.008173330 0.001920901 0.005055922 0.005766667 0.004155852 -0.001294276 -0.000070642 0.004160407 -0.000280253 -0.003468201 0.002643099 0.010873413 -0.001643821 0.002737745 0.003594509 0.001872361 0.003463624 0.005630184 0.006588513 -0.002844683 0.007409156 -0.004807150 0.002587589 0.011239585 0.000296790 -0.008908035 0.005273610 0.001484344 0.003221455 0.000851146 -0.010334587 0.003185998 -0.001913241 -0.002365297 0.009182804 -0.000264071 -0.002751426 0.001238668 -0.008297524 0.002289419 -0.003886993 -0.004338814 0.001018359 0.001590154 -0.004377582 0.010358124 -0.006916215 -0.000619904 -0.010093625 -0.008375191 -0.004367912 -0.001455449 -0.001390062 -0.010988566 -0.002463146 0.021873427 0.006320953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.517979845917 -882.518087658937 -0.000107813020 -882.518088032924 -0.000000373986 -882.518422624729 -0.000334591806 -882.518422705545 -0.000000080815 -882.518423286315 -0.000000580771 -882.518423339924 -0.000000053609 -882.518423346486 -0.000000006562 -882.518423346703 -0.000000000217 -882.518423346776 -0.000000000073 -882.518423346762 0.000000000014 -882.518423347 11 8.784333515574e+02 -4.917664480487e+03 1.732001899261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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 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 -18.767010 -18.759698 -18.757744 -18.757396 -18.757200 -18.755416 -9.984930 -9.948851 -9.943874 -9.942697 -9.942193 -9.934492 -9.932431 -9.931221 -9.930837 -9.922323 -9.921680 -0.964514 -0.935406 -0.928735 -0.923637 -0.914948 -0.903306 -0.716417 -0.703588 -0.650768 -0.632104 -0.620341 -0.601651 -0.587509 -0.571401 -0.556969 -0.527762 -0.494501 -0.455106 -0.452135 -0.443055 -0.436294 -0.433232 -0.412319 -0.408295 -0.406231 -0.394192 -0.390042 -0.388086 -0.385593 -0.375044 -0.369877 -0.366980 -0.363604 -0.356877 -0.346835 -0.333208 -0.326892 -0.315175 -0.311533 -0.282954 -0.275509 -0.266390 -0.264609 -0.255716 -0.246447 -0.218622 -0.216643 -0.207158 -0.199645 -0.192977 -0.185413 0.031022 0.036149 0.048506 0.062424 0.070903 0.091994 0.096038 0.100718 0.107661 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85930 0.94520 0.92073 0.94226 1.18070 1.28179 0.17040 0.40986 0.42449 1.13237 0.85942 0.93920 0.92241 1.22119 1.20990 0.98288 0.41502 0.39264 0.23003 1.13238 0.85938 0.94106 0.93117 1.30811 1.10118 1.00176 0.45106 0.31547 0.25129 1.13236 0.85939 0.93919 0.92968 0.94780 1.25941 1.20677 0.17664 0.45650 0.40157 1.13236 0.85937 0.94333 0.91077 1.17832 0.98509 1.25879 0.39292 0.18911 0.43054 1.13238 0.85941 0.94363 0.91084 0.93610 1.19854 1.27587 0.15926 0.42335 0.45195 1.17446 0.81387 0.73977 0.60498 0.89757 0.93422 0.71010 0.04198 0.23535 -0.00521 1.17444 0.81392 0.74033 0.59519 0.91670 0.92374 0.71079 0.13081 0.06381 -0.02227 1.17441 0.81393 0.74235 0.55080 0.75658 0.86255 0.94146 -0.01837 0.03725 0.14651 1.17441 0.81393 0.74254 0.57565 0.78090 0.83158 0.94606 -0.00987 0.04692 0.17566 1.17457 0.81392 0.76074 0.52930 0.70076 0.83855 0.93666 0.03524 0.02452 0.18548 1.17441 0.81409 0.74404 0.64436 0.76276 0.87796 0.94721 0.03419 0.14189 0.21038 1.17438 0.81430 0.74988 0.67227 0.88874 0.83476 0.90359 0.16213 0.13690 0.17042 1.17437 0.81430 0.74867 0.66979 0.91670 0.77883 0.93317 0.17801 0.09974 0.20282 1.17437 0.81428 0.74889 0.67599 0.78762 0.97008 0.87005 0.11274 0.20645 0.15648 1.17437 0.81429 0.74857 0.66934 0.97722 0.73388 0.91777 0.21308 0.08525 0.17058 1.17437 0.81434 0.74885 0.65683 0.76990 0.93046 0.92756 0.09286 0.19193 0.18292 0.51490 0.25651 0.51040 0.24375 0.50673 0.25452 0.51161 0.24208 0.51160 0.27792 0.51427 0.27834 0.50981 0.25698 0.51356 0.29192 0.50932 0.23376 0.51480 0.26561 0.51416 0.25147 0.51414 0.28543 0.51201 0.27114 0.51316 0.28752 0.50967 0.23698 0.51497 0.26682 0.51455 0.25879 0.51103 0.24492 0.51254 0.28625 0.51231 0.28407 0.51435 0.25581 0.51258 0.28466 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 37 38 39 O O O O O O 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 H H H H H H H H -0.267135 -0.305064 -0.292871 -0.309321 -0.280597 -0.291348 -0.147101 -0.047455 -0.007460 -0.077775 0.000248 -0.351291 -0.507351 -0.516411 -0.516966 -0.504351 -0.490024 0.228594 0.245856 0.238750 0.246307 0.210482 0.207391 0.233209 0.194528 0.256925 0.219587 0.234366 0.200424 0.216850 0.199315 0.253351 0.218207 0.226660 0.244050 0.201213 0.203616 0.229836 0.202758 0.00000 -2.38369743e-01 2.32649803e-01 -1.32689464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6059 0.5913 -0.3373 0.9113 -90.9113 -90.9862 -102.1052 0.5372 5.2574 -5.2777 3.7563 3.6814 -7.4376 0.5372 5.2574 -5.2777 2.8555 -44.8123 1.1793 13.0998 -32.1369 -24.5623 15.7194 -0.5942 4.8133 0.9591 -3110.0357 -1564.8120 -789.4958 15.7411 -159.1406 -113.5663 -22.1536 -159.1790 -14.8352 -805.4961 -727.3307 -387.5855 -18.0401 -29.7106 -19.4780 0 -882.5184233 5.05E-9 2.213E-5 2.792685,2.7370067,-5.5296916,0.3993719,3.9087699,-3.9238682 C01 [X(C11H22O6)] -0.2383697 0.2326498 -0.1326895 @ 0.000015610 -0.000009807 -0.000036532 0.000012894 -0.000022780 -0.000015930 0.000000393 -0.000022567 -0.000051717 -0.000012529 -0.000037689 0.000027665 -0.000016652 0.000010093 -0.000003434 -0.000003361 -0.000000832 -0.000027359 -0.000024198 0.000010531 -0.000040027 -0.000000848 -0.000010170 0.000096518 0.000016797 0.000061278 -0.000027880 -0.000078354 0.000025010 -0.000004748 0.000024264 -0.000046287 0.000033346 0.000071379 -0.000027031 -0.000008601 0.000019970 0.000048708 -0.000000820 -0.000010525 0.000037477 -0.000006873 -0.000004804 0.000021104 -0.000049966 0.000011925 0.000013067 0.000035532 -0.000012933 -0.000015373 -0.000010066 -0.000022811 -0.000002866 0.000000741 0.000017001 0.000007457 0.000003181 0.000009639 -0.000011256 0.000015257 -0.000010676 -0.000012327 0.000011522 -0.000002965 0.000003855 -0.000013127 0.000009772 -0.000000363 0.000015867 -0.000008074 0.000015048 0.000010382 -0.000008672 -0.000018184 0.000007529 -0.000008206 -0.000012176 0.000010530 0.000002521 -0.000003224 0.000006900 0.000007300 -0.000003123 -0.000001619 -0.000011092 -0.000006250 0.000004881 0.000004205 -0.000003650 -0.000006525 0.000000266 0.000005571 0.000017358 0.000001975 -0.000000952 0.000017271 0.000003436 -0.000003864 0.000004751 -0.000002558 -0.000002230 -0.000006185 0.000000787 -0.000009004 -0.000012677 0.000004864 0.000005127 -0.000014054 0.000001953 0.000005538 0.000015683 0.000002551 -0.000000651 0.000005816 -0.000000246 0.000012791 -0.000002589 228.1140999999999 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228100 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24069.inp" -scrdir="/scratch/" chk=000228100-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 000228100 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 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 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 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 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 1 1 1 1 1 1 1 1 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 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| 0.000165 0.000047 0.054585 0.014698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.366605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.7108414092 214 496 214 68 68 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 39 39 39 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487360 0.000000 2.983089 3.704443 0.000000 3.785810 2.957844 4.302604 0.000000 2.348723 4.283870 4.608530 2.953872 0.000000 3.673928 4.587882 3.368823 6.529646 6.007992 0.000000 2.907587 1.470593 2.474896 2.428484 3.773923 4.369027 0.000000 2.493770 2.393127 1.470163 3.805340 4.240770 2.914764 1.550241 0.000000 2.458741 2.513325 3.008656 1.464366 2.427323 5.176417 1.546643 2.538142 0.000000 1.477310 2.916379 2.456677 4.284683 3.683988 2.403226 2.530762 1.541667 2.925695 0.000000 1.486017 2.950314 3.613101 2.516146 1.429340 4.859260 2.512194 2.945759 1.542411 2.460938 0.000000 2.392428 4.347780 2.886698 5.717762 4.734881 1.468761 3.906757 2.556877 4.294392 1.528918 3.756061 0.000000 4.788378 1.469861 4.876804 3.017824 5.062014 5.995497 2.478366 3.720904 3.265462 4.375633 3.936040 5.816567 0.000000 4.429457 4.396057 1.463333 5.143972 5.964745 3.996968 3.250293 2.444126 4.079865 3.713237 4.948653 3.973715 5.348070 0.000000 4.521750 4.418049 5.130773 1.470761 3.046627 7.623979 3.733813 4.949024 2.462857 5.333177 3.269501 6.646114 4.426629 5.975029 0.000000 2.891419 5.191075 5.655008 4.291753 1.472057 6.368512 4.936101 5.188204 3.774318 4.241472 2.424448 5.047636 6.021450 7.084214 4.372200 0.000000 4.816617 6.044141 4.387909 7.900301 7.160575 1.459409 5.763811 4.255936 6.504969 3.734291 6.135995 2.425862 7.441754 4.822098 8.918245 7.396699 0.000000 3.906543 2.124822 2.700316 2.630067 4.586632 5.045888 1.111124 2.203428 2.172002 3.502653 3.473351 4.737802 2.595928 2.995058 3.824533 5.866342 6.376852 0.000000 3.427591 2.543449 2.131269 4.599093 5.260262 2.625005 2.178378 1.108272 3.491001 2.158994 3.900767 2.857315 3.778731 2.526144 5.852047 6.129012 3.949174 2.576709 0.000000 2.636604 3.445091 2.615101 2.134207 2.663499 5.303263 2.167573 2.735247 1.111664 3.227285 2.155608 4.332761 4.227614 3.668463 2.589368 4.064438 6.501230 2.504131 3.774690 0.000000 2.129956 2.564724 3.392643 4.483450 4.014527 2.646262 2.782210 2.147711 3.336066 1.110103 2.719317 2.178164 3.982948 4.498666 5.672783 4.393699 4.026419 3.808149 2.398733 3.929081 0.000000 2.123852 2.589369 4.305355 2.818665 2.113243 4.989163 2.754900 3.301462 2.204499 2.695971 1.115451 4.066389 3.479598 5.565371 3.777981 2.657225 6.325424 3.774097 4.039225 3.097558 2.475970 0.000000 2.613541 4.974600 3.912407 6.258769 4.798544 2.129772 4.697238 3.512622 4.879638 2.172314 4.008630 1.110556 6.430816 5.067011 7.116202 4.777290 2.717049 5.630425 3.843516 4.980091 2.518573 4.208040 0.000000 2.643579 4.930899 2.528215 5.867916 4.846420 2.130786 4.173423 2.798383 4.403869 2.167313 4.043827 1.108241 6.367496 3.581504 6.627528 5.275838 2.695251 4.864160 3.252787 4.156961 3.092586 4.609953 1.813410 0.000000 5.435216 2.132357 4.902639 3.432248 5.809080 6.309626 2.730146 3.932700 3.715339 4.906866 4.681074 6.265589 1.110389 5.070984 4.761932 6.898277 7.712415 2.385440 3.849820 4.494996 4.655449 4.406739 7.013843 6.712020 0.000000 4.871909 2.131655 5.274067 2.359726 4.618071 6.697385 2.808847 4.247557 3.055469 4.791592 3.740007 6.302870 1.103340 5.868500 3.631187 5.612205 8.154728 2.933012 4.544518 4.041309 4.483254 3.315833 6.846795 6.783761 1.804657 0.000000 5.374856 2.059041 5.687871 3.978423 5.726650 6.266532 3.376945 4.397390 4.193959 4.852483 4.590961 6.227374 1.102210 6.156193 5.360816 6.492986 7.688975 3.602591 4.281417 5.208667 4.227129 3.910470 6.744040 6.920033 1.805650 1.817144 0.000000 4.966994 5.395993 2.060300 5.750803 6.391899 4.643793 4.139777 3.360448 4.699885 4.454688 5.557621 4.508683 6.329708 1.101867 6.365272 7.513875 5.241797 3.853078 3.571909 4.056128 5.359488 6.309958 5.550988 3.865722 6.035960 6.756886 7.188575 0.000000 4.904801 4.159873 2.144699 4.769897 6.141920 4.802231 3.048038 2.764762 3.975901 4.239740 5.111896 4.798938 4.838656 1.110555 5.623460 7.382825 5.754760 2.431381 2.788642 3.659466 4.887373 5.662022 5.885526 4.534383 4.377296 5.338097 5.701433 1.800810 0.000000 4.871673 4.645554 2.130515 5.931843 6.671890 3.509068 3.772091 2.718649 4.829258 3.867746 5.538700 3.886613 5.645331 1.109407 6.897286 7.676068 4.196797 3.605465 2.363143 4.575408 4.515940 6.014279 4.988899 3.627570 5.355783 6.329527 6.303737 1.807158 1.806937 0.000000 4.735788 4.899976 4.841243 2.131977 3.519149 7.679544 3.923814 4.977482 2.724185 5.520138 3.734827 6.700371 5.022670 5.556382 1.110164 4.914926 8.894654 3.834564 5.906783 2.393830 6.043887 4.457637 7.259455 6.505624 5.176489 4.367911 6.044088 5.779308 5.204587 6.568523 0.000000 4.308485 4.855954 5.490648 2.132963 2.374627 7.725839 4.243882 5.289613 2.779160 5.364334 3.050883 6.605051 5.030790 6.522015 1.103503 3.536022 8.974480 4.569408 6.269343 2.893907 5.695322 3.578181 6.914633 6.595580 5.541265 4.225549 5.867708 6.877865 6.329694 7.424107 1.805273 0.000000 5.524230 4.921400 6.055487 2.061630 3.976604 8.536387 4.438075 5.795628 3.367184 6.256286 4.190326 7.630396 4.597422 6.777994 1.102151 5.187219 9.871121 4.385342 6.607072 3.609148 6.487051 4.507529 8.107540 7.664114 4.861232 3.656793 5.469529 7.197740 6.290332 7.684283 1.806339 1.814647 0.000000 3.863729 6.127551 6.468066 4.798509 2.063871 7.391398 5.798428 6.136326 4.486328 5.272167 3.328489 6.027012 6.840197 7.876176 4.545258 1.100745 8.369792 6.644369 7.122049 4.647286 5.482673 3.631475 5.739122 6.143911 7.692005 6.304529 7.347116 8.213726 8.147007 8.546904 5.051994 3.545340 5.278630 0.000000 2.605659 5.487888 5.460364 4.981796 2.127504 5.797834 5.166042 5.083245 4.173388 3.930132 2.749342 4.424018 6.518741 6.922174 5.168793 1.103758 6.675988 6.149220 5.992506 4.333950 4.172269 3.068938 3.997085 4.616511 7.367915 6.269154 6.970278 7.299498 7.379755 7.429216 5.568284 4.407611 6.076652 1.809189 0.000000 3.305131 5.005206 6.142978 4.449623 2.134389 6.521901 5.071481 5.424253 4.085007 4.425204 2.681319 5.336667 5.728596 7.546978 4.724177 1.109701 7.613052 6.049218 6.247634 4.628917 4.294232 2.429379 5.009825 5.769402 6.708513 5.321396 6.030568 8.103775 7.784308 8.052220 5.449291 3.955023 5.398725 1.808490 1.808754 0.000000 5.006189 6.520885 4.203683 8.069241 7.300885 2.132948 5.996682 4.448903 6.636648 4.087773 6.378136 2.709674 7.923898 4.530219 8.967980 7.619483 1.111133 6.515889 4.273617 6.444788 4.630078 6.746531 3.112570 2.503013 8.118881 8.582312 8.299990 4.723505 5.563830 3.967872 8.811089 9.034013 9.960327 8.521241 6.867961 7.985399 0.000000 5.695738 6.400106 4.989063 8.516626 8.041865 2.062724 6.247585 4.777520 7.178446 4.465659 6.921010 3.351316 7.712212 5.169144 9.624182 8.324802 1.101665 6.763374 4.227821 7.234829 4.608061 7.021909 3.701942 3.682880 7.895094 8.530242 7.870636 5.643203 6.020312 4.351009 9.611364 9.763315 10.527153 9.329983 7.655381 8.466234 1.807055 0.000000 5.014635 6.584482 5.170103 8.388615 7.297385 2.134027 6.399349 4.950975 6.989561 4.113777 6.385024 2.721835 8.007010 5.785753 9.364893 7.310775 1.111362 7.131503 4.757977 7.028219 4.295504 6.510554 2.539887 3.093906 8.400163 8.665845 8.186756 6.183373 6.724188 5.246151 9.408465 9.299537 10.336995 8.261019 6.491796 7.485415 1.804920 1.804985 0.000000 C11H22O6 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,14,13,15,16,12,10,8,7,9,11,6,3,2,4,5,1/rA:39OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s5s9;s6s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5887656 0.3107400 0.2584670 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= 10731 NPrTT= 53724 LenC2= 9846 LenP2D= 31420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.80D-03 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= 207 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.300665165381 -882.358389174277 -0.057724008895 -882.502140196010 -0.143751021734 -882.513450166649 -0.011309970639 -882.518150808576 -0.004700641927 -882.518184603460 -0.000033794885 -882.518192540187 -0.000007936726 -882.518496756320 -0.000304216133 -882.518497268188 -0.000000511868 -882.518497246297 0.000000021892 -882.518497342164 -0.000000095867 -882.518497346475 -0.000000004311 -882.518497346687 -0.000000000211 -882.518497346707 -0.000000000020 -882.518497346681 0.000000000026 -882.518497347 15 8.784329598350e+02 -4.917663697915e+03 1.732001399324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606961. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 1.25D+02 1.85D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 1.73D+01 5.71D-01. 117 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 7.31D-02 2.64D-02. 117 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.35D-05 2.28D-04. 61 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 6.14D-10 1.89D-06. 3 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.59D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 532 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.809 -2.912 137.030 -0.654 0.339 122.401 222.449 -3.239 204.992 1.281 -5.960 202.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2898.200S Sun Jan 7 03:56:36 2018 -18.76703 -18.75972 -18.75776 -18.75741 -18.75719 -18.75543 -9.98494 -9.94886 -9.94388 -9.94270 -9.94219 -9.93449 -9.93243 -9.93122 -9.93084 -9.92233 -9.92168 -0.96452 -0.93541 -0.92874 -0.92364 -0.91495 -0.90331 -0.71642 -0.70359 -0.65077 -0.63211 -0.62034 -0.60165 -0.58751 -0.57140 -0.55697 -0.52776 -0.49450 -0.45511 -0.45214 -0.44306 -0.43630 -0.43324 -0.41232 -0.40830 -0.40624 -0.39419 -0.39004 -0.38809 -0.38560 -0.37505 -0.36988 -0.36698 -0.36361 -0.35688 -0.34684 -0.33321 -0.32690 -0.31518 -0.31153 -0.28296 -0.27552 -0.26640 -0.26461 -0.25572 -0.24645 -0.21863 -0.21666 -0.20716 -0.19965 -0.19299 -0.18542 0.03100 0.03613 0.04849 0.06241 0.07089 0.09198 0.09603 0.10071 0.10765 0.11444 0.11563 0.12820 0.13164 0.13832 0.14363 0.14425 0.15105 0.15325 0.15837 0.16665 0.16902 0.17406 0.17708 0.17912 0.18393 0.18477 0.18746 0.18977 0.19577 0.19880 0.20592 0.20792 0.21571 0.22124 0.22861 0.23912 0.24504 0.24895 0.25192 0.25945 0.26396 0.26767 0.27631 0.27810 0.29029 0.29687 0.30750 0.31230 0.31429 0.32705 0.32941 0.33633 0.33999 0.34178 0.34678 0.38464 0.39563 0.40044 0.40855 0.41888 0.43964 0.45118 0.47042 0.47485 0.48578 0.51019 0.52018 0.53562 0.54181 0.56994 0.58870 0.60579 0.67542 0.73439 0.74205 0.75403 0.76233 0.77584 0.82558 0.83400 0.85042 0.85965 0.86582 0.87320 0.88046 0.88535 0.89018 0.91281 0.92120 0.93873 0.94129 0.96519 0.98468 0.98764 1.01675 1.01947 1.04304 1.05242 1.05276 1.06167 1.06765 1.07196 1.08131 1.08998 1.09523 1.10765 1.11014 1.11917 1.13786 1.14507 1.15809 1.17305 1.18275 1.21723 1.22940 1.25085 1.26035 1.26895 1.32402 1.34607 1.36947 1.38715 1.50867 1.71803 1.73450 1.75457 1.78695 1.85943 1.88917 22.43110 22.51226 22.52415 22.53246 22.54221 22.55102 22.56823 22.59189 22.63772 22.66125 22.68673 41.52706 41.53288 41.54063 41.56012 41.59137 41.61934 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 37 38 39 O O O O O O 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 H H H H H H H H -0.267045 -0.305101 -0.292768 -0.309342 -0.280450 -0.291207 -0.147226 -0.047436 -0.007127 -0.077651 -0.000356 -0.351709 -0.507327 -0.516414 -0.516924 -0.504375 -0.490015 0.228586 0.245823 0.238749 0.246310 0.210615 0.207425 0.233337 0.194530 0.256891 0.219593 0.234349 0.200402 0.216868 0.199297 0.253333 0.218177 0.226653 0.244075 0.201246 0.203629 0.229834 0.202749 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 O O O O O O C C C C C C C C C C C -0.267045 -0.305101 -0.292768 -0.309342 -0.280450 -0.291207 0.081360 0.198387 0.231622 0.168659 0.210259 0.089053 0.163687 0.135204 0.153883 0.167600 0.146197 0.00000 2.39022654e-01 -2.46333862e-01 -1.03025978e-01 1.63809438e+02 -2.91152230e+00 1.37030278e+02 -6.53679320e-01 3.38881962e-01 1.22400720e+02 -13.3047 -0.0009 -0.0005 -0.0003 4.2321 10.5209 39.2759 50.6514 58.3979 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 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|A|A|A|A|A|A|A|A|A 39.2183 50.6035 58.3739 68.1772 75.6745 84.5560 94.4493 101.6166 109.3532 128.8939 148.9599 159.8490 165.8911 175.1207 176.1026 186.8906 222.3629 235.0170 250.7619 264.4535 269.2291 293.7693 322.4991 350.5039 362.9528 401.4873 449.2261 469.1236 505.6802 562.2957 597.8892 631.1118 731.1893 813.1746 848.2179 874.6564 903.0712 914.7510 929.5287 943.1922 962.6162 998.7342 1031.4837 1041.8531 1047.0018 1062.6951 1070.8248 1087.3186 1096.8774 1111.4360 1114.8018 1116.3516 1116.6860 1118.7841 1128.6680 1134.6575 1151.8784 1153.5559 1159.3439 1164.4736 1172.8652 1200.9676 1242.9299 1257.4432 1278.7452 1293.8482 1308.7265 1329.8955 1337.4868 1348.3569 1354.5687 1372.5585 1384.0304 1424.7825 1429.2366 1434.6045 1436.7173 1438.5975 1447.9589 1449.2679 1453.9747 1457.0522 1460.7371 1466.0071 1475.3395 1479.9385 1482.5467 1483.0384 1486.9408 2924.4876 2927.5190 2933.8298 2947.5106 2950.2037 2955.9513 2957.2872 2964.4319 2979.8404 2984.3581 2997.6734 3010.4228 3013.9768 3026.6045 3056.6035 3058.0774 3064.3319 3098.5770 3099.5086 3107.6369 3107.9231 3119.3825 3.5055 2.8386 3.5381 2.3692 2.9461 2.3909 1.6604 2.3237 2.3540 1.7958 1.2815 2.6816 1.3855 2.0113 2.5507 2.3559 1.5228 3.1642 3.1763 3.7036 4.7857 3.3157 3.8655 3.7619 4.8619 5.5300 4.3704 3.4837 4.9105 5.5376 3.1031 4.7522 4.2550 3.6852 4.0691 6.6645 2.6872 6.1925 5.0711 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