Gaussian 09 GINC-KIMIK2021 CBGUSER 000213101 EM64L-G09RevD.01 17-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 256.16879999999986 0 1 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28491.inp" -scrdir="/scratch/" chk=000213101.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 000213101 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 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 7 11 14 20 13 33 11 6 7 21 22 9 10 23 24 11 12 13 15 25 16 26 14 27 17 19 18 28 18 29 19 30 32 31 34 35 36 1.4622 1.3739 1.3804 1.4471 1.3753 0.9896 1.2071 1.5035 1.5266 1.1157 1.1099 1.4023 1.4043 1.104 1.1061 1.49 1.392 1.4118 1.3986 1.0874 1.3954 1.0953 1.4112 1.0918 1.4009 1.4007 1.3975 1.0884 1.3998 1.088 1.397 1.0872 1.0872 1.0871 1.0936 1.0989 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 13 6 6 6 7 7 21 5 5 9 1 1 1 5 5 23 11 11 12 6 6 15 6 6 16 1 1 4 8 8 14 3 3 8 2 2 12 9 9 18 10 10 18 13 13 19 15 15 16 14 14 17 2 2 2 34 34 35 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 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 20 20 20 11 20 33 7 21 22 21 22 22 9 10 10 5 23 24 23 24 24 12 13 13 15 25 25 16 26 26 4 8 8 14 27 27 8 17 17 12 19 19 18 28 28 18 29 29 19 30 30 16 32 32 17 31 31 34 35 36 35 36 36 118.0207 117.6285 112.0829 112.8447 109.5009 111.1018 109.3814 109.0729 104.6055 120.4309 119.9312 119.636 111.0563 108.3218 100.6007 111.9157 113.1516 111.163 119.5353 121.2579 119.195 120.0133 120.3074 119.6793 120.0918 119.3547 120.5516 122.5944 108.8688 128.5063 119.0219 121.5473 119.4305 115.9476 122.5464 121.5058 112.2932 125.8999 121.8068 120.2567 119.7602 119.9832 120.222 119.8946 119.8833 119.4176 120.5677 120.0146 119.7799 120.1293 120.0908 119.0521 121.3513 119.5966 110.4844 101.5414 110.458 110.8401 112.1785 110.8579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 20 20 14 14 14 33 33 7 7 21 21 22 22 6 6 6 21 21 21 22 22 22 5 5 10 10 5 5 9 9 12 12 13 13 11 11 13 13 11 11 12 12 6 6 25 25 6 6 26 26 8 8 27 27 3 3 8 8 2 2 12 12 9 9 28 28 10 10 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 11 11 14 14 20 20 20 13 13 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 19 5 23 24 4 8 12 19 34 35 36 8 17 9 10 9 10 9 10 1 23 24 1 23 24 1 23 24 15 25 15 25 16 26 16 26 1 4 1 4 14 27 14 27 3 17 3 17 18 28 18 28 18 29 18 29 2 19 2 19 19 30 19 30 17 31 17 31 16 32 16 32 15 32 15 32 14 31 14 31 -74.3611 48.923 165.5949 -3.6468 178.2065 179.3182 -0.7557 -62.0128 -179.6517 62.7 -177.2986 2.5606 -118.4597 62.0396 119.4533 -60.0474 4.4041 -175.0966 -75.1811 163.6226 37.0915 46.973 -74.2233 159.2456 160.8309 39.6346 -86.8965 -179.474 0.4789 0.0282 179.9811 179.6601 -0.8493 0.1554 179.646 98.6692 -79.3354 -82.5897 99.4057 178.6393 -1.1803 -0.128 -179.9475 1.4213 -178.4395 -179.8334 0.3057 -0.1304 179.9255 179.9163 -0.0277 -0.2376 179.6157 -179.7221 0.1313 179.8744 -0.0553 -0.3022 179.7682 179.854 -0.0313 -0.2944 179.8202 -179.8524 0.1408 0.0672 -179.9396 0.0491 -179.8904 179.9931 0.0536 0.1352 -179.9253 -179.7181 0.2213 0.1057 -179.8876 179.9917 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 11628 NPrTT= 59808 LenC2= 9953 LenP2D= 31854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.87D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00430 0.00595 0.01005 0.01279 0.01532 0.01719 0.01896 0.01952 0.02002 0.02011 0.02046 0.02062 0.02070 0.02082 0.02093 0.02098 0.02102 0.02107 0.02110 0.02114 0.02116 0.02122 0.02130 0.02377 0.02831 0.04372 0.05116 0.05400 0.05833 0.07462 0.09799 0.09913 0.10604 0.11566 0.13171 0.13967 0.15421 0.15730 0.15987 0.15997 0.16000 0.16001 0.16002 0.16006 0.16016 0.16030 0.16209 0.16418 0.21768 0.21995 0.22021 0.22459 0.22938 0.23336 0.23656 0.24171 0.24451 0.24904 0.25110 0.25401 0.26577 0.27867 0.30597 0.31123 0.31951 0.32597 0.33072 0.33284 0.33788 0.33809 0.34029 0.34246 0.34405 0.34607 0.34878 0.34989 0.35028 0.35063 0.35115 0.35143 0.35295 0.36563 0.39538 0.40951 0.41402 0.41649 0.42626 0.43503 0.44913 0.45335 0.45814 0.45883 0.46108 0.46498 0.47931 0.49134 0.49393 0.49910 0.52826 0.75562 0.91905 RFO step: Lambda=-2.85512825D-07. 1 2 3 0.00198919 0.00000127 0.00000000 0.00000070 0.00000015 0.00000015 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 A60 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 2.82800 2.63105 2.65386 2.76593 2.65555 1.87270 2.37865 2.88275 2.90624 2.09409 2.09361 2.68053 2.68614 2.08597 2.08554 2.82946 2.67760 2.70053 2.67216 2.07438 2.67015 2.07001 2.66379 2.06680 2.67381 2.67695 2.67045 2.07144 2.67377 2.07263 2.66365 2.07534 2.07129 2.06664 2.09379 2.07804 2.09382 2.04255 2.04696 1.91303 2.02081 1.93040 1.90300 1.87726 1.86734 1.85735 2.09306 2.11866 2.07139 1.91145 1.88621 1.84705 1.94443 1.94934 1.92176 2.00467 2.21182 2.06659 2.11234 2.08425 2.08660 2.09859 2.08023 2.10436 2.14852 1.98479 2.14948 2.12791 2.06689 2.08837 2.10264 2.09693 2.08339 2.01852 2.17952 2.08515 2.09370 2.09273 2.09674 2.10635 2.08805 2.08878 2.12328 2.08227 2.07763 2.08397 2.09869 2.10052 2.07995 2.12185 2.08138 1.94415 1.83446 1.94507 1.91319 1.91294 1.91245 -2.19472 -0.07354 1.98475 -0.02915 -3.14118 3.12773 -0.01375 -1.06044 -3.13103 1.08197 -3.06188 0.05733 -2.25245 0.90225 1.89004 -1.23845 -0.14653 3.00816 -1.29269 2.90476 0.74758 0.87583 -1.20990 2.91610 2.86544 0.77970 -1.37748 -3.12907 0.01374 -0.00023 -3.14061 3.13342 -0.01048 0.00477 -3.13913 2.89102 -0.22099 -0.26649 2.90468 3.14094 0.00487 0.01386 -3.12221 -0.01819 -3.13758 3.10698 -0.01241 -0.00279 -3.14122 3.13758 -0.00085 -0.00637 3.13453 3.13757 -0.00472 3.13655 -0.00515 -0.01062 3.13086 -3.11685 0.02204 0.00262 3.14150 3.13646 -0.00161 -0.00501 3.14011 0.00126 -3.13832 3.13969 0.00010 0.00329 -3.14031 -3.13760 0.00198 0.00624 -3.13879 -3.13266 0.00550 0.00006 -0.00003 0.00000 0.00004 0.00002 -0.00003 0.00006 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00009 -0.00005 0.00006 0.00001 0.00004 0.00001 0.00004 0.00000 0.00001 0.00003 0.00004 0.00002 0.00005 0.00001 0.00006 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00011 -0.00003 0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00003 -0.00001 0.00005 -0.00005 0.00000 -0.00009 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00014 -0.00019 0.00005 0.00000 0.00001 0.00000 -0.00007 0.00008 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00006 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00006 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00026 -0.00012 0.00003 -0.00002 0.00011 0.00001 0.00002 -0.00001 0.00011 0.00000 -0.00005 0.00004 0.00003 0.00000 -0.00004 0.00006 -0.00004 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00011 -0.00001 -0.00005 -0.00009 0.00003 0.00001 0.00003 0.00001 0.00014 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00007 -0.00017 0.00005 0.00012 -0.00014 0.00020 -0.00006 0.00005 -0.00005 0.00000 -0.00002 -0.00006 -0.00022 0.00014 -0.00006 0.00020 -0.00008 0.00012 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00007 -0.00002 -0.00004 0.00002 0.00008 -0.00010 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00005 0.00007 0.00002 -0.00005 -0.00003 -0.00006 0.00077 0.00089 0.00098 0.00043 0.00007 0.00018 0.00010 0.00019 0.00018 0.00020 0.00058 0.00065 0.00132 0.00116 0.00159 0.00143 0.00157 0.00140 -0.00022 -0.00021 -0.00053 -0.00038 -0.00038 -0.00069 -0.00042 -0.00042 -0.00073 -0.00010 -0.00016 0.00006 0.00000 0.00006 -0.00013 -0.00010 -0.00029 -0.00098 -0.00135 -0.00051 -0.00088 0.00034 0.00032 -0.00009 -0.00011 -0.00044 -0.00051 0.00004 -0.00002 0.00000 0.00001 0.00007 0.00007 0.00007 0.00011 0.00026 0.00030 0.00010 0.00017 0.00011 0.00018 0.00000 0.00005 0.00006 0.00012 -0.00005 -0.00001 -0.00013 -0.00009 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00001 -0.00002 -0.00004 -0.00008 0.00030 -0.00010 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00011 0.00003 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00005 -0.00011 0.00001 0.00002 -0.00004 -0.00005 0.00010 0.00006 -0.00010 -0.00003 0.00003 0.00000 -0.00006 -0.00009 -0.00009 0.00018 0.00000 0.00003 -0.00003 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00011 -0.00010 0.00024 -0.00017 -0.00006 0.00001 0.00004 -0.00005 -0.00006 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 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0.00018 0.00002 0.00003 0.00002 0.00004 0.00002 0.00005 0.00004 -0.00006 -0.00005 -0.00015 0.00001 0.00008 -0.00003 0.00026 -0.00016 0.00003 -0.00003 0.00000 -0.00008 -0.00015 -0.00030 0.00031 -0.00006 0.00023 -0.00011 0.00018 -0.00006 0.00000 -0.00004 0.00004 0.00002 0.00012 -0.00014 0.00031 -0.00018 -0.00011 0.00003 0.00012 -0.00014 -0.00011 0.00006 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00004 0.00001 0.00005 0.00011 0.00001 -0.00008 -0.00001 -0.00007 0.00061 0.00085 0.00089 0.00030 -0.00044 0.00000 -0.00011 0.00057 0.00058 0.00060 0.00011 0.00036 0.00100 0.00097 0.00116 0.00112 0.00130 0.00127 -0.00010 -0.00006 -0.00055 -0.00022 -0.00018 -0.00067 -0.00029 -0.00025 -0.00074 0.00003 0.00004 0.00006 0.00008 -0.00012 -0.00023 -0.00015 -0.00026 0.00138 0.00063 0.00181 0.00106 0.00019 0.00010 -0.00021 -0.00029 -0.00021 -0.00046 0.00024 -0.00001 0.00008 0.00005 0.00006 0.00004 0.00011 0.00023 0.00022 0.00034 0.00019 0.00029 0.00027 0.00037 -0.00010 -0.00005 0.00015 0.00019 -0.00004 -0.00012 -0.00014 -0.00023 -0.00012 -0.00013 -0.00010 -0.00011 0.00003 0.00004 -0.00010 -0.00009 -0.00007 0.00002 -0.00011 -0.00003 2.82856 2.63083 2.65387 2.76588 2.65569 1.87269 2.37868 2.88279 2.90630 2.09412 2.09355 2.68060 2.68615 2.08595 2.08549 2.82963 2.67759 2.70058 2.67222 2.07439 2.67021 2.07000 2.66394 2.06681 2.67372 2.67685 2.67049 2.07146 2.67382 2.07264 2.66383 2.07536 2.07132 2.06667 2.09382 2.07806 2.09386 2.04260 2.04690 1.91298 2.02066 1.93041 1.90307 1.87722 1.86760 1.85719 2.09309 2.11864 2.07139 1.91138 1.88606 1.84675 1.94475 1.94928 1.92200 2.00456 2.21200 2.06653 2.11233 2.08421 2.08664 2.09861 2.08035 2.10422 2.14883 1.98460 2.14937 2.12794 2.06701 2.08823 2.10254 2.09700 2.08344 2.01850 2.17952 2.08517 2.09370 2.09277 2.09671 2.10634 2.08807 2.08878 2.12330 2.08227 2.07761 2.08398 2.09867 2.10053 2.07990 2.12189 2.08140 1.94420 1.83456 1.94508 1.91311 1.91293 1.91238 -2.19411 -0.07269 1.98564 -0.02885 3.14156 3.12773 -0.01385 -1.05988 -3.13045 1.08257 -3.06178 0.05769 -2.25145 0.90322 1.89120 -1.23733 -0.14524 3.00943 -1.29279 2.90470 0.74703 0.87562 -1.21008 2.91543 2.86515 0.77945 -1.37822 -3.12905 0.01378 -0.00017 -3.14053 3.13330 -0.01071 0.00462 -3.13939 2.89240 -0.22036 -0.26468 2.90574 3.14113 0.00497 0.01366 -3.12251 -0.01840 -3.13803 3.10721 -0.01242 -0.00271 -3.14117 3.13764 -0.00081 -0.00625 3.13477 3.13779 -0.00438 3.13674 -0.00486 -0.01035 3.13123 -3.11694 0.02199 0.00276 -3.14149 3.13643 -0.00173 -0.00515 3.13987 0.00114 -3.13845 3.13959 -0.00001 0.00332 -3.14027 -3.13770 0.00189 0.00617 -3.13878 -3.13277 0.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000033 0.008541 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111373e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 7 11 14 20 13 33 11 6 7 21 22 9 10 23 24 11 12 13 15 25 16 26 14 27 17 19 18 28 18 29 19 30 32 31 34 35 36 1.4965 1.3923 1.4044 1.4637 1.4053 0.991 1.2587 1.5255 1.5379 1.1081 1.1079 1.4185 1.4214 1.1038 1.1036 1.4973 1.4169 1.4291 1.414 1.0977 1.413 1.0954 1.4096 1.0937 1.4149 1.4166 1.4131 1.0962 1.4149 1.0968 1.4095 1.0982 1.0961 1.0936 1.108 1.0996 1.108 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 13 6 6 6 7 7 21 5 5 9 1 1 1 5 5 23 11 11 12 6 6 15 6 6 16 1 1 4 8 8 14 3 3 8 2 2 12 9 9 18 10 10 18 13 13 19 15 15 16 14 14 17 2 2 2 34 34 35 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 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 20 20 20 11 20 33 7 21 22 21 22 22 9 10 10 5 23 24 23 24 24 12 13 13 15 25 25 16 26 26 4 8 8 14 27 27 8 17 17 12 19 19 18 28 28 18 29 29 19 30 30 16 32 32 17 31 31 34 35 36 35 36 36 117.0296 117.2824 109.6087 115.7836 110.6037 109.0336 107.5589 106.9908 106.4181 119.9235 121.3904 118.6819 109.5182 108.0717 105.8283 111.4078 111.6891 110.1089 114.859 126.728 118.4071 121.028 119.4188 119.5532 120.2406 119.1883 120.571 123.1012 113.7198 123.156 121.9203 118.4242 119.6547 120.4725 120.1455 119.3697 115.6525 124.8771 119.4704 119.9604 119.9047 120.1346 120.6852 119.6366 119.6781 121.655 119.3053 119.0395 119.4028 120.2462 120.3508 119.1723 121.5729 119.2545 111.3918 105.1068 111.4441 109.6179 109.6034 109.5756 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 20 20 14 14 14 33 33 7 7 21 21 22 22 6 6 6 21 21 21 22 22 22 5 5 10 10 5 5 9 9 12 12 13 13 11 11 13 13 11 11 12 12 6 6 25 25 6 6 26 26 8 8 27 27 3 3 8 8 2 2 12 12 9 9 28 28 10 10 29 29 13 13 30 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 11 11 14 14 20 20 20 13 13 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 5 23 24 4 8 12 19 34 35 36 8 17 9 10 9 10 9 10 1 23 24 1 23 24 1 23 24 15 25 15 25 16 26 16 26 1 4 1 4 14 27 14 27 3 17 3 17 18 28 18 28 18 29 18 29 2 19 2 19 19 30 19 30 17 31 17 31 16 32 16 32 15 32 15 32 14 31 14 -125.7483 -4.2134 113.7176 -1.6702 180.0234 179.2056 -0.7877 -60.759 -179.3948 61.9925 -175.4331 3.2849 -129.056 51.6948 108.2914 -70.9578 -8.3958 172.3551 -74.0657 166.4304 42.8332 50.1815 -69.3223 167.0805 164.1776 44.6737 -78.9235 -179.2827 0.7872 -0.0133 -179.9434 179.5318 -0.6005 0.2735 -179.8588 165.6435 -12.6618 -15.269 166.4257 179.9629 0.2788 0.7943 -178.8897 -1.0421 -179.77 178.0166 -0.7112 -0.1598 -179.9787 179.7702 -0.0487 -0.3647 179.5955 179.7694 -0.2704 179.7112 -0.2951 -0.6085 179.3851 -178.5822 1.2628 0.1499 -180.0051 179.7062 -0.0922 -0.2868 179.9148 0.0723 -179.8126 179.8908 0.0058 0.1888 -179.9264 -179.7714 0.1134 0.3573 -179.8396 -179.4881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.447587 0.000000 3.177651 5.509841 0.000000 2.265198 5.463130 3.497584 0.000000 2.464277 7.803394 4.133842 3.140637 0.000000 3.124376 8.373227 4.122959 4.323119 1.503538 0.000000 1.462185 6.780780 4.247745 2.725779 1.526647 2.524593 0.000000 2.330604 3.610385 2.362979 2.432427 4.375180 4.939113 3.709083 0.000000 4.436060 9.740811 5.420931 5.594069 2.522473 1.402296 3.597088 6.338814 0.000000 3.059051 7.744513 3.240479 4.515015 2.517912 1.404339 3.110921 4.420264 2.426148 0.000000 1.373859 4.806143 2.787115 1.207057 3.102266 3.980746 2.431654 1.490023 5.345450 3.870455 0.000000 3.240146 2.318372 3.641564 3.241466 5.511239 6.159731 4.581063 1.391969 7.541824 5.666720 2.490504 0.000000 3.139127 4.139232 1.375308 3.400953 4.804892 5.015957 4.486051 1.411769 6.383281 4.182615 2.529092 2.418222 0.000000 4.463649 1.380420 4.139083 4.547422 6.738340 7.216742 5.873201 2.415547 8.598415 6.517461 3.782081 1.411156 2.765223 0.000000 5.395636 10.458266 5.934505 6.743175 3.806060 2.425768 4.768005 7.141982 1.398551 2.796298 6.350723 8.358274 6.970515 9.276666 0.000000 4.334964 8.632232 4.047301 5.879157 3.801069 2.425776 4.410531 5.513246 2.797422 1.395407 5.171854 6.717362 5.038372 7.392553 2.419839 0.000000 4.402635 3.717020 2.434507 4.670717 6.180468 6.277522 5.805962 2.454079 7.609285 5.291725 3.820885 2.822898 1.400855 2.411188 8.056800 5.922944 0.000000 5.358133 9.963318 5.362992 6.867038 4.307643 2.804139 5.101288 6.794911 2.424548 2.423449 6.282317 8.002847 6.400118 8.745528 1.397467 1.399829 7.318628 0.000000 4.948824 2.476881 3.692920 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85929 0.95110 0.87850 1.02744 1.20932 1.20235 0.17818 0.38337 0.41211 1.13229 0.85938 0.94384 0.89286 1.08003 1.19598 1.17353 0.24578 0.35507 0.38201 1.13223 0.85949 0.94158 0.90277 1.17208 1.26797 1.03817 0.40558 0.48193 0.24174 1.13246 0.85920 0.97489 0.83843 1.26296 1.07891 1.06714 0.41451 0.19321 0.36439 1.17421 0.81416 0.72134 0.68834 0.91762 0.89222 0.88959 0.18711 0.15695 0.14945 1.17438 0.81396 0.75843 0.36388 0.91707 0.84642 0.83406 -0.19615 -0.04115 0.03406 1.17443 0.81413 0.75258 0.60593 0.79339 0.90710 0.88603 0.09486 0.15907 0.12041 1.17422 0.81386 0.75236 0.39774 0.89206 0.85437 0.90402 0.01520 0.09589 -0.18026 1.17437 0.81403 0.75270 0.53507 0.92124 0.86072 0.84711 0.09846 0.23557 0.22781 1.17435 0.81391 0.75438 0.55685 0.96557 0.84151 0.82598 0.19148 0.11062 0.11243 1.17450 0.81378 0.80321 0.25363 0.83188 0.88238 0.78103 0.09040 0.09364 0.15840 1.17431 0.81397 0.74903 0.57421 0.86443 0.83321 0.94219 0.13153 0.18947 0.23604 1.17436 0.81386 0.77037 0.32829 0.80849 0.85636 0.89915 0.09125 0.11967 -0.00960 1.17440 0.81402 0.77510 0.28140 0.81331 0.85554 0.89111 0.02180 0.07732 -0.04740 1.17439 0.81413 0.75613 0.50243 0.93939 0.84767 0.83467 0.15767 0.08683 0.10829 1.17438 0.81410 0.75511 0.50956 0.92252 0.85829 0.84311 -0.01508 0.19911 0.19613 1.17428 0.81410 0.74317 0.52676 0.88017 0.84881 0.92586 0.12508 0.17454 0.17134 1.17438 0.81415 0.75476 0.51731 0.92480 0.85424 0.84384 0.04271 0.14757 0.18170 1.17428 0.81413 0.74673 0.51312 0.89338 0.86079 0.90138 0.15004 0.22235 0.06481 1.17432 0.81428 0.75140 0.68057 0.83158 0.86582 0.95563 0.13030 0.13302 0.20311 0.50380 0.22943 0.51063 0.27109 0.51288 0.25626 0.51268 0.25252 0.52134 0.24162 0.50978 0.19482 0.51080 0.21466 0.52042 0.25341 0.52129 0.25574 0.51719 0.25663 0.51755 0.23505 0.52062 0.25112 0.48094 0.15573 0.51711 0.26076 0.51359 0.24067 0.51722 0.26121 -1.5699 3.0934 2.3276 4.1775 -98.2161 -115.9043 -104.4680 -17.0336 -8.1488 7.0933 7.9800 -9.7082 1.7282 -17.0336 -8.1488 7.0933 -84.0666 -13.9692 11.5290 -30.0641 48.5205 5.3615 -7.6643 -4.8217 2.2512 14.4209 -6619.0901 -1338.6676 -1028.0033 491.1457 -315.3912 813.3771 -152.0854 -399.7947 -94.1625 -1264.6625 -1447.1471 -414.2124 30.7735 -144.6966 331.0899 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 0 256.16879999999986 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.045070 0.000000 2.683269 5.648327 0.000000 2.331747 4.957688 4.276333 0.000000 2.478431 8.342392 4.357735 3.952985 0.000000 3.179684 9.126077 4.347722 5.160232 1.525485 0.000000 1.496512 7.274194 4.040913 2.774043 1.537913 2.594848 0.000000 2.420231 3.707961 2.460443 2.426476 4.744436 5.421700 3.803259 0.000000 4.553656 10.537592 5.690537 6.417644 2.549126 1.418478 3.741154 6.836161 0.000000 3.096684 8.661459 3.420366 5.372777 2.570309 1.421443 3.149618 4.998641 2.442949 0.000000 1.392294 4.827476 3.037202 1.258726 3.567306 4.502451 2.464103 1.497286 5.864840 4.435230 0.000000 3.673055 2.381860 3.737102 2.802790 5.968333 6.773366 4.908493 1.416923 8.178017 6.406476 2.456270 0.000000 2.932455 4.243502 1.405258 3.743306 5.075946 5.390169 4.423746 1.429060 6.789904 4.639040 2.615959 2.444683 0.000000 4.875973 1.404365 4.247671 4.208725 7.197700 7.870031 6.211772 2.471197 9.287795 7.327460 3.784387 1.409617 2.842789 0.000000 5.548374 11.418108 6.224018 7.600987 3.857271 2.465647 4.934410 7.719530 1.414047 2.829797 6.913791 9.105882 7.459283 10.111802 0.000000 4.425341 9.711142 4.245286 6.737546 3.864722 2.457659 4.495555 6.148000 2.813967 1.412984 5.746380 7.551856 5.569781 8.344710 2.441750 0.000000 4.336778 3.758569 2.444140 4.874243 6.473780 6.715173 5.831059 2.455111 8.092641 5.843553 3.876952 2.797148 1.414920 2.437226 8.660133 6.604884 0.000000 5.500272 11.047965 5.619169 7.742822 4.376261 2.850953 5.245062 7.427416 2.447928 2.457428 6.867863 8.834225 6.937265 9.694118 1.413140 1.414896 8.005025 0.000000 5.146597 2.500817 3.743426 5.078002 7.417920 7.846823 6.605162 2.855891 9.251883 7.087058 4.346956 2.441004 2.466199 1.416580 9.913372 7.929133 1.409543 9.323934 0.000000 7.314215 1.463666 6.521307 6.393972 9.629381 10.316071 8.615649 4.918604 11.734273 9.730507 6.170941 3.718119 5.146308 2.449278 12.533955 10.679396 4.296913 12.054906 2.888683 0.000000 2.612401 8.002843 4.107022 3.841980 1.108146 2.178267 2.149756 4.490486 3.204386 2.963171 3.448576 5.685853 4.777950 6.859583 4.442866 4.267476 6.124006 4.875348 7.050715 9.253000 0.000000 3.400781 9.133170 5.455749 4.458800 1.107893 2.157979 2.142053 5.647322 2.606072 3.462703 4.343753 6.775003 6.110608 8.066018 4.017677 4.613532 7.514301 4.842902 8.393353 10.469032 1.774661 0.000000 2.117285 7.122729 4.751555 2.251115 2.196116 3.531311 1.103846 3.968658 4.547822 4.220858 2.480435 4.832556 4.874579 6.215618 5.836434 5.579501 6.242423 6.273647 6.824004 8.530502 2.565502 2.399662 0.000000 2.087697 7.725696 4.482172 3.427790 2.199472 2.771466 1.103620 4.341539 3.739166 3.226619 3.103384 5.412176 4.902048 6.679999 4.790048 4.393396 6.269596 5.064892 7.050806 9.051068 3.078747 2.628210 1.809453 0.000000 5.051283 11.043214 6.505443 6.625261 2.743204 2.178691 3.986741 7.387184 1.097713 3.438463 6.267142 8.665216 7.505594 9.855058 2.176168 3.911669 8.853113 3.439604 9.941394 12.300780 3.391075 2.335306 4.575591 4.026998 0.000000 2.381700 7.607808 2.351739 4.685071 2.771917 2.176948 2.935565 3.984791 3.434252 1.095404 3.614495 5.396090 3.550817 6.259717 3.925194 2.184230 4.757487 3.451525 5.993618 8.649279 2.968445 3.828381 3.974992 3.138374 4.341524 0.000000 3.954810 2.578120 4.617460 2.421532 6.111029 7.097530 4.943221 2.163134 8.461623 6.924471 2.597437 1.093703 3.431244 2.169975 9.497112 8.153968 3.890791 9.365058 3.432019 4.037520 5.870979 6.777937 4.632355 5.441943 8.829483 5.989383 0.000000 6.577801 12.493316 7.315667 8.556650 4.727152 3.454804 5.847844 8.790467 2.178678 3.925933 7.934687 10.168843 8.553078 11.195385 1.096156 3.438119 9.753484 2.180332 11.008486 13.621948 5.314602 4.690426 6.678423 5.662581 2.501976 5.021322 10.526719 0.000000 4.837167 9.592927 4.086718 7.161480 4.743673 3.448703 5.186058 6.210774 3.910750 2.175355 6.061557 7.579017 5.423238 8.209887 3.435345 1.096791 6.274398 2.177522 7.633543 10.443844 5.058780 5.586665 6.281874 5.062858 5.008449 2.512497 8.290863 4.344793 0.000000 5.020507 4.658855 2.670728 5.856252 6.978300 7.008209 6.497072 3.448717 8.323846 5.980732 4.781273 3.895351 2.174680 3.429331 8.731589 6.534642 1.098220 7.934104 2.166962 4.953129 6.620949 8.058160 7.029422 6.897578 9.165762 4.940509 4.988975 9.810310 6.050823 0.000000 6.216433 2.800906 4.608580 6.147776 8.466525 8.832592 7.684793 3.949240 10.225136 7.998574 5.440504 3.443526 3.446277 2.196582 10.820481 8.745232 2.165514 10.151941 1.093620 2.596380 8.077402 9.456954 7.917562 8.110279 10.948968 6.907985 4.351690 11.914811 8.354298 2.477086 0.000000 6.504711 11.885188 6.384184 8.779256 5.472334 3.947030 6.310131 8.329554 3.442955 3.450367 7.862520 9.732017 7.730739 10.516237 2.181465 2.184166 8.699527 1.096080 10.049089 12.828288 5.950768 5.916973 7.349551 6.072772 4.346235 4.357560 10.313040 2.515562 2.511800 8.518825 10.815975 0.000000 3.647411 6.061463 0.990991 5.243998 5.116576 4.896436 4.950396 3.277933 6.147315 3.798609 4.012705 4.415616 1.972691 4.665010 6.496070 4.337517 2.466279 5.719782 3.871205 6.748649 4.831053 6.221524 5.708265 5.346931 7.037639 2.825517 5.382652 7.568099 3.962240 2.260514 4.554894 6.355035 0.000000 7.562399 2.133768 6.504583 6.755400 9.774480 10.429985 8.903505 5.144215 11.843695 9.816884 6.460360 4.079803 5.191316 2.769823 12.618933 10.738167 4.216846 12.115942 2.872130 1.107984 9.289808 10.640216 8.855526 9.432632 12.426224 8.736226 4.524316 13.706673 10.479856 4.739705 2.391583 12.872528 6.628160 0.000000 8.090031 2.047069 7.518593 6.922188 10.383881 11.160630 9.312883 5.739169 12.574654 10.650618 6.869752 4.428741 6.125596 3.326580 13.430305 11.646552 5.362950 13.007143 3.961350 1.099650 10.014785 11.163883 9.123503 9.742070 13.087863 9.581699 4.509470 14.511044 11.450449 6.049405 3.689841 13.806853 7.798733 1.804162 0.000000 7.503374 2.134427 6.532755 6.835510 9.900099 10.456438 8.852997 5.158944 11.867816 9.754352 6.477633 4.094241 5.208769 2.779395 12.573843 10.600011 4.231173 11.995302 2.879651 1.108000 9.606565 10.788880 8.872914 9.180557 12.503683 8.664695 4.542265 13.666795 10.271043 4.754902 2.389208 12.706493 6.675541 1.810818 1.803705 0.000000 0.9082309 0.1359303 0.1197057 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= 222 222 222 222 222 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 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 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= 11628 NPrTT= 59808 LenC2= 9686 LenP2D= 30789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.660409922807 -918.696099372569 -0.035689449762 -918.869063053342 -0.172963680773 -918.247440435137 0.621622618205 -918.940358818029 -0.692918382892 -918.993474696118 -0.053115878089 -918.995051058680 -0.001576362562 -918.995110355700 -0.000059297020 -918.995134689975 -0.000024334276 -918.995137314069 -0.000002624094 -918.995188488198 -0.000051174128 -918.995188764558 -0.000000276361 -918.995188739735 0.000000024824 -918.995188855906 -0.000000116171 -918.995188872545 -0.000000016639 -918.995188873050 -0.000000000506 -918.995188873082 -0.000000000031 -918.995188873095 -0.000000000013 -918.995188873 18 9.155729315854e+02 -5.095644858220e+03 1.786382983081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.17663387e-01 1.21704219e+00 9.15760554e-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 8 8 8 8 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 1 1 0.000837750 0.021900255 0.004004104 -0.005367913 0.001433557 -0.008332418 0.018999665 -0.010664655 0.015416612 -0.016322637 -0.066447935 -0.011772417 -0.001940243 -0.014701763 0.002759375 -0.001977220 -0.007463874 -0.004472339 0.002650567 0.001829105 -0.010782204 -0.004385030 -0.001151549 0.000949329 0.002227826 -0.002112641 -0.001539377 -0.011521334 0.003709449 0.000112706 0.007965726 0.049829717 0.011082041 0.000106811 -0.000786825 0.003181783 -0.007357417 0.004086901 -0.003551260 0.003225218 -0.005239001 -0.010690969 0.010950635 -0.001700874 -0.000096854 -0.002241758 0.006442025 0.005039665 0.004181020 -0.002829173 -0.000523637 0.005722868 0.005659289 0.006327735 -0.007848579 0.005642135 0.000270684 -0.002416890 -0.002563751 -0.014806367 0.001333902 0.003235814 -0.005592754 0.000652668 0.003631789 -0.000651851 0.001273222 -0.001631979 -0.000880025 0.003551708 -0.007471767 -0.002071226 0.001568948 -0.004807095 -0.003987597 0.002355445 -0.000693241 0.001422484 -0.001127972 0.000434596 -0.000575690 0.005487669 -0.000695592 0.000234210 -0.002100801 0.004253991 0.003482755 0.001153123 0.001099225 0.006388010 -0.003088911 0.002732868 0.001605427 0.003931577 0.003131698 0.003633383 0.000772435 -0.001232135 -0.001592929 -0.005894265 -0.000340659 0.007391401 -0.005569923 0.005245349 0.003764974 0.000212109 0.008236749 0.004853235 0.066447935 0.010055713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.012127371680 -919.012228758076 -0.000101386396 -919.012225922860 0.000002835216 -919.012263578162 -0.000037655301 -919.012263875661 -0.000000297499 -919.012263898288 -0.000000022627 -919.012263998788 -0.000000100500 -919.012264033132 -0.000000034343 -919.012264034547 -0.000000001416 -919.012264034653 -0.000000000106 -919.012264034633 0.000000000020 -919.012264035 11 9.145511483514e+02 -5.006214703696e+03 1.742353604589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.803386 -18.797298 -18.797096 -18.750358 -10.025790 -9.984046 -9.971516 -9.956682 -9.947421 -9.934598 -9.926404 -9.925729 -9.914630 -9.906035 -9.902586 -9.898242 -9.897214 -9.896417 -9.896344 -9.886411 -0.999680 -0.982037 -0.973599 -0.921001 -0.791234 -0.768297 -0.719547 -0.704162 -0.695397 -0.663337 -0.655425 -0.639884 -0.603028 -0.575516 -0.564239 -0.535417 -0.520278 -0.510987 -0.499019 -0.480705 -0.455463 -0.452088 -0.438655 -0.420336 -0.418144 -0.402644 -0.400587 -0.399510 -0.392701 -0.390228 -0.382189 -0.368873 -0.366934 -0.361695 -0.352704 -0.344653 -0.338665 -0.331052 -0.325610 -0.322399 -0.306173 -0.294155 -0.288215 -0.284410 -0.273430 -0.262043 -0.247114 -0.241825 -0.224383 -0.216082 -0.209373 -0.189625 -0.082501 -0.035965 -0.029071 -0.027673 0.005622 0.019150 0.039085 0.060010 0.077574 0.085164 0.097745 0.106755 0.107764 0.109527 0.120649 0.129799 0.137326 0.141493 0.144490 0.151286 0.152609 0.162458 0.165592 0.167583 0.172626 0.180476 0.189897 0.198148 0.202129 0.208422 0.218547 0.224330 0.224875 0.235813 0.239880 0.249436 0.257471 0.262540 0.267929 0.278341 0.280096 0.285117 0.289915 0.291051 0.300423 0.308234 0.316330 0.323184 0.327938 0.338837 0.344626 0.345684 0.349288 0.356340 0.365388 0.374576 0.376560 0.379053 0.387554 0.388578 0.395200 0.400871 0.407624 0.411330 0.412739 0.415163 0.423868 0.431225 0.435478 0.436835 0.456082 0.459166 0.471553 0.473369 0.485299 0.501905 0.504054 0.519059 0.523628 0.529448 0.570355 0.587669 0.596365 0.612409 0.619451 0.631157 0.633662 0.643750 0.657103 0.681710 0.687266 0.698396 0.731592 0.737692 0.753619 0.758855 0.782172 0.782511 0.790432 0.801465 0.833568 0.860640 0.861866 0.881927 0.895981 0.906288 0.916588 0.928057 0.946016 0.951965 0.973732 0.986440 1.001603 1.028208 1.030011 1.038068 1.056046 1.062815 1.081628 1.088384 1.105998 1.116974 1.138036 1.158601 1.178011 1.185285 1.202028 1.211598 1.263189 1.301202 1.308725 1.326996 1.364070 1.432015 1.456601 1.558430 1.648325 1.722067 1.775555 1.808840 22.247198 22.319883 22.488979 22.506328 22.520263 22.551505 22.566132 22.570849 22.584385 22.645891 22.662593 22.681029 22.695316 22.701196 22.768541 22.796022 41.499906 41.525989 41.559568 41.565943 29.116442 29.116505 29.115356 29.117206 15.956513 15.956410 15.956515 15.958310 15.958566 15.953769 15.954799 15.954406 15.953118 15.956086 15.956279 15.956029 15.956200 15.954965 15.956134 15.953936 2.471415 2.581152 2.535864 2.800502 1.609407 1.480574 1.575543 1.594129 1.763842 1.604624 1.668051 1.721225 1.627968 1.616963 1.642018 1.430262 1.613023 1.453600 1.659043 1.677186 1.595184 1.040812 1.370068 1.285717 1.226038 1.463315 1.363993 1.614449 1.430177 1.322890 1.668719 1.550626 1.416854 1.227510 1.403850 1.597065 1.465563 1.344673 1.519976 1.816071 1.086569 1.791725 2.070996 1.594494 1.901455 1.904389 2.118533 1.565189 2.376354 1.136726 1.210458 1.911197 1.790605 1.726514 1.358378 1.408852 2.055996 1.540959 1.918301 2.236775 1.581060 1.219825 1.382268 1.843968 1.535788 1.295062 1.262156 1.522137 1.268377 1.599227 1.233775 1.640948 1.196140 1.207202 1.864251 1.589068 1.458597 1.511901 1.417219 1.547060 1.478423 1.711476 1.493315 1.526224 1.101453 1.292797 1.390384 1.469823 1.622240 1.264760 1.416064 1.713369 1.334145 1.447550 1.539754 1.814760 1.275167 1.885067 1.409462 1.416203 1.419184 1.671341 1.508606 1.667841 1.610423 1.986085 1.729960 1.946830 1.834743 1.859188 1.610973 2.102985 1.556789 1.934564 2.188904 1.801982 1.976547 1.931023 2.088165 2.033923 1.816119 2.166837 1.944835 2.134025 2.619263 1.787853 1.639320 2.028330 1.601782 1.942068 1.603268 2.244068 2.163508 2.951730 2.460801 2.738317 2.509696 2.105881 2.599460 2.264196 2.416610 1.915770 2.421693 2.673765 2.857854 2.431140 2.525750 2.681619 2.572904 2.599228 2.381211 2.763965 2.501999 2.727692 2.853751 2.966742 2.959984 2.933797 2.884093 2.873324 2.876463 2.864455 2.910750 2.953384 2.985514 2.881889 2.783161 2.498564 2.945509 2.886698 2.785900 2.776358 2.677152 2.857296 2.812026 2.690105 2.846493 2.882899 2.763499 2.691941 2.805945 2.852416 3.039060 2.872699 2.759117 2.930602 2.925381 3.133080 4.954812 5.221431 5.355089 5.329397 57.410523 57.409448 57.408261 57.390677 57.409628 57.404510 57.405160 57.403487 57.401474 57.397678 57.395980 57.382984 57.396007 57.395659 57.382905 57.382193 105.848476 105.848269 105.840701 105.840323 9.145511483514D+02 PT4747S 2017-11-17T15:30:11.000+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 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 H H -0.234041 -0.260775 -0.443544 -0.186086 -0.590983 0.495036 -0.307924 0.280534 -0.467092 -0.347087 0.117133 -0.508370 0.147800 0.343405 -0.221602 -0.257237 -0.384110 -0.255451 -0.341008 -0.540021 0.266769 0.218277 0.230856 0.234798 0.237039 0.295399 0.274544 0.226172 0.222966 0.226176 0.247398 0.228258 0.363337 0.222131 0.245739 0.221563 0.00000 -9.98405 -9.97152 -9.95668 -9.94742 -9.93460 -9.92640 -9.92573 -9.91463 -9.90603 -9.90259 -9.89824 -9.89721 -9.89642 -9.89634 -9.88641 -0.99968 -0.98204 -0.97360 -0.92100 -0.79123 -0.76830 -0.71955 -0.70416 -0.69540 -0.66334 -0.65542 -0.63988 -0.60303 -0.57552 -0.56424 -0.53542 -0.52028 -0.51099 -0.49902 -0.48071 -0.45546 -0.45209 -0.43865 -0.42034 -0.41814 -0.40264 -0.40059 -0.39951 -0.39270 -0.39023 -0.38219 -0.36887 -0.36693 -0.36170 -0.35270 -0.34465 -0.33866 -0.33105 -0.32561 -0.32240 -0.30617 -0.29416 -0.28821 -0.28441 -0.27343 -0.26204 -0.24711 -0.24183 -0.22438 -0.21608 -0.20937 -0.18963 -0.08250 -0.03597 -0.02907 -0.02767 0.00562 0.01915 0.03908 0.06001 0.07757 0.08516 0.09775 0.10676 0.10776 0.10953 0.12065 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-7.48203809e-01 9.49042827e-01 1.48388839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9017 2.4122 3.7717 4.8643 -93.6019 -110.1290 -114.2513 -16.3818 -11.9392 8.6131 12.3922 -4.1349 -8.2572 -16.3818 -11.9392 8.6131 -143.9966 -67.8396 45.6900 -28.1065 37.3770 33.8838 9.1127 2.4610 9.5457 10.8158 -7586.7479 -1223.2646 -1262.6229 578.0283 -512.5840 1113.3956 -108.3783 -615.5094 -92.3600 -1497.0023 -1719.4236 -405.3857 53.5925 -237.4906 414.9583 0 -919.012264 7.692E-9 3.472E-5 9.2132734,-3.0742293,-6.1390442,-12.1794886,-8.8764999,6.4036539 C01 [X(C16H16O4)] -0.7482038 0.9490428 1.4838884 @ -0.000065714 0.000125644 0.000074708 0.000019472 -0.000014764 -0.000007844 0.000024037 0.000003911 -0.000008848 -0.000053841 -0.000039371 -0.000036775 -0.000001014 -0.000027197 -0.000056813 -0.000004639 -0.000003529 0.000012233 0.000024102 -0.000081782 -0.000035013 0.000093897 -0.000046354 0.000177704 -0.000002659 -0.000013240 -0.000016573 -0.000041822 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256.16879999999986 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213101 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9153.inp" -scrdir="/scratch/" chk=000213101-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 000213101 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 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000324 0.000055 0.153523 0.028346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.804063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.2976615801 232 544 232 72 72 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 0 256.16879999999986 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.045071 0.000000 2.683270 5.648327 0.000000 2.331746 4.957688 4.276332 0.000000 2.478430 8.342393 4.357735 3.952984 0.000000 3.179684 9.126077 4.347722 5.160231 1.525484 0.000000 1.496512 7.274194 4.040913 2.774043 1.537914 2.594847 0.000000 2.420231 3.707962 2.460443 2.426475 4.744435 5.421699 3.803259 0.000000 4.553655 10.537592 5.690537 6.417644 2.549125 1.418478 3.741154 6.836160 0.000000 3.096684 8.661459 3.420367 5.372776 2.570309 1.421443 3.149618 4.998640 2.442948 0.000000 1.392294 4.827476 3.037202 1.258726 3.567307 4.502450 2.464104 1.497284 5.864840 4.435230 0.000000 3.673056 2.381860 3.737102 2.802790 5.968334 6.773366 4.908493 1.416923 8.178017 6.406476 2.456270 0.000000 2.932456 4.243502 1.405258 3.743305 5.075946 5.390169 4.423746 1.429061 6.789905 4.639041 2.615959 2.444684 0.000000 4.875974 1.404365 4.247671 4.208725 7.197700 7.870031 6.211773 2.471197 9.287795 7.327461 3.784387 1.409618 2.842789 0.000000 5.548373 11.418108 6.224019 7.600986 3.857270 2.465647 4.934410 7.719529 1.414047 2.829797 6.913791 9.105883 7.459284 10.111802 0.000000 4.425342 9.711143 4.245286 6.737546 3.864722 2.457660 4.495555 6.148000 2.813967 1.412985 5.746380 7.551857 5.569781 8.344711 2.441750 0.000000 4.336779 3.758569 2.444140 4.874242 6.473780 6.715173 5.831059 2.455112 8.092641 5.843554 3.876952 2.797149 1.414920 2.437227 8.660134 6.604884 0.000000 5.500272 11.047966 5.619169 7.742822 4.376261 2.850953 5.245062 7.427416 2.447928 2.457428 6.867863 8.834226 6.937265 9.694119 1.413141 1.414897 8.005025 0.000000 5.146598 2.500817 3.743426 5.078001 7.417920 7.846823 6.605162 2.855892 9.251882 7.087059 4.346956 2.441004 2.466199 1.416580 9.913372 7.929133 1.409543 9.323934 0.000000 7.314215 1.463666 6.521307 6.393973 9.629382 10.316071 8.615649 4.918605 11.734273 9.730507 6.170941 3.718119 5.146308 2.449278 12.533955 10.679397 4.296913 12.054906 2.888683 0.000000 2.612400 8.002843 4.107021 3.841979 1.108146 2.178266 2.149756 4.490485 3.204386 2.963171 3.448576 5.685853 4.777950 6.859583 4.442866 4.267477 6.124005 4.875348 7.050715 9.253000 0.000000 3.400780 9.133171 5.455749 4.458800 1.107893 2.157979 2.142053 5.647322 2.606072 3.462703 4.343753 6.775003 6.110609 8.066019 4.017676 4.613533 7.514302 4.842902 8.393353 10.469032 1.774662 0.000000 2.117284 7.122730 4.751554 2.251115 2.196116 3.531310 1.103846 3.968657 4.547821 4.220857 2.480436 4.832556 4.874580 6.215619 5.836433 5.579501 6.242423 6.273646 6.824004 8.530502 2.565501 2.399662 0.000000 2.087696 7.725696 4.482171 3.427790 2.199471 2.771465 1.103619 4.341538 3.739165 3.226619 3.103384 5.412176 4.902048 6.680000 4.790047 4.393396 6.269596 5.064892 7.050806 9.051068 3.078747 2.628210 1.809452 0.000000 5.051282 11.043214 6.505443 6.625260 2.743203 2.178691 3.986741 7.387183 1.097712 3.438462 6.267142 8.665216 7.505594 9.855058 2.176167 3.911669 8.853112 3.439603 9.941394 12.300780 3.391075 2.335305 4.575590 4.026998 0.000000 2.381700 7.607808 2.351739 4.685070 2.771917 2.176948 2.935565 3.984791 3.434251 1.095404 3.614495 5.396090 3.550818 6.259717 3.925194 2.184230 4.757488 3.451526 5.993618 8.649280 2.968445 3.828381 3.974991 3.138374 4.341524 0.000000 3.954810 2.578121 4.617460 2.421531 6.111029 7.097529 4.943221 2.163134 8.461622 6.924471 2.597437 1.093703 3.431244 2.169975 9.497112 8.153968 3.890791 9.365059 3.432020 4.037521 5.870979 6.777937 4.632355 5.441942 8.829482 5.989383 0.000000 6.577800 12.493316 7.315667 8.556650 4.727152 3.454804 5.847844 8.790466 2.178678 3.925933 7.934687 10.168843 8.553078 11.195385 1.096156 3.438119 9.753484 2.180331 11.008486 13.621948 5.314602 4.690426 6.678422 5.662581 2.501977 5.021321 10.526719 0.000000 4.837167 9.592927 4.086718 7.161479 4.743673 3.448703 5.186058 6.210774 3.910749 2.175354 6.061557 7.579018 5.423238 8.209888 3.435346 1.096790 6.274398 2.177523 7.633544 10.443844 5.058780 5.586665 6.281873 5.062858 5.008449 2.512497 8.290863 4.344792 0.000000 5.020508 4.658856 2.670728 5.856252 6.978300 7.008209 6.497072 3.448718 8.323845 5.980732 4.781272 3.895351 2.174680 3.429332 8.731589 6.534642 1.098220 7.934104 2.166962 4.953130 6.620949 8.058160 7.029422 6.897578 9.165761 4.940509 4.988976 9.810310 6.050823 0.000000 6.216434 2.800907 4.608580 6.147776 8.466526 8.832592 7.684794 3.949241 10.225136 7.998575 5.440503 3.443526 3.446277 2.196583 10.820482 8.745233 2.165514 10.151941 1.093621 2.596380 8.077402 9.456954 7.917562 8.110279 10.948968 6.907986 4.351691 11.914811 8.354298 2.477087 0.000000 6.504711 11.885189 6.384184 8.779255 5.472334 3.947031 6.310131 8.329554 3.442956 3.450367 7.862520 9.732017 7.730740 10.516237 2.181466 2.184166 8.699528 1.096080 10.049089 12.828288 5.950769 5.916973 7.349551 6.072772 4.346235 4.357560 10.313041 2.515562 2.511800 8.518825 10.815975 0.000000 3.647411 6.061463 0.990991 5.243997 5.116576 4.896436 4.950396 3.277933 6.147315 3.798609 4.012704 4.415616 1.972690 4.665010 6.496071 4.337517 2.466279 5.719783 3.871204 6.748649 4.831053 6.221524 5.708264 5.346931 7.037638 2.825518 5.382651 7.568099 3.962240 2.260513 4.554894 6.355036 0.000000 7.562400 2.133769 6.504583 6.755400 9.774481 10.429985 8.903505 5.144216 11.843695 9.816884 6.460360 4.079803 5.191316 2.769823 12.618933 10.738168 4.216846 12.115942 2.872130 1.107984 9.289808 10.640217 8.855526 9.432632 12.426224 8.736226 4.524317 13.706673 10.479856 4.739706 2.391583 12.872529 6.628160 0.000000 8.090031 2.047069 7.518593 6.922188 10.383882 11.160630 9.312884 5.739170 12.574654 10.650618 6.869752 4.428741 6.125596 3.326579 13.430305 11.646552 5.362950 13.007144 3.961350 1.099650 10.014785 11.163884 9.123504 9.742070 13.087863 9.581699 4.509471 14.511044 11.450449 6.049406 3.689841 13.806853 7.798733 1.804162 0.000000 7.503374 2.134427 6.532754 6.835510 9.900099 10.456438 8.852997 5.158944 11.867816 9.754352 6.477633 4.094241 5.208768 2.779395 12.573843 10.600011 4.231173 11.995302 2.879651 1.108000 9.606565 10.788880 8.872914 9.180557 12.503683 8.664695 4.542266 13.666794 10.271043 4.754902 2.389208 12.706493 6.675541 1.810819 1.803705 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,18,15,16,9,10,19,17,5,7,12,6,14,8,13,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6;s6;s1s4s8;s8;s3s8;s2s12;s9;s10;s13;s15s16;s14s17;s2;s5;s5;s7;s7;s9;s10;s12;s15;s16;s17;s19;s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9082309 0.1359303 0.1197057 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= 11628 NPrTT= 59808 LenC2= 9686 LenP2D= 30789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.686549718618 -918.667165967868 0.019383750750 -918.845916314524 -0.178750346655 -918.393622251196 0.452294063328 -918.976726623484 -0.583104372288 -919.008987827067 -0.032261203583 -919.012053170318 -0.003065343251 -919.012153913203 -0.000100742885 -919.012160500994 -0.000006587791 -919.012164889279 -0.000004388286 -919.012214178955 -0.000049289675 -919.012214373373 -0.000000194418 -919.012214322917 0.000000050456 -919.012214466471 -0.000000143555 -919.012214483073 -0.000000016602 -919.012214483970 -0.000000000897 -919.012214483998 -0.000000000028 -919.012214483973 0.000000000025 -919.012214484 18 9.145513075727e+02 -5.006214674653e+03 1.742353491016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605253. 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= 27028 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= 1.15D-14 1.00D-09 XBig12= 4.90D+02 1.27D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.57D+02 2.82D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.37D-01 8.25D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.28D-04 2.08D-03. 81 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.04D-08 2.00D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.96D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.65D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.592 0.121 196.827 0.184 4.761 91.592 464.540 15.908 429.386 -0.929 12.849 144.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2533.500S 2017-11-17T15:40:52.000+01:00 -18.80338 -18.79730 -18.79711 -18.75035 -10.02580 -9.98404 -9.97152 -9.95668 -9.94743 -9.93460 -9.92640 -9.92572 -9.91463 -9.90603 -9.90259 -9.89825 -9.89721 -9.89642 -9.89634 -9.88641 -0.99969 -0.98204 -0.97360 -0.92101 -0.79123 -0.76829 -0.71955 -0.70416 -0.69540 -0.66334 -0.65543 -0.63988 -0.60303 -0.57551 -0.56424 -0.53542 -0.52028 -0.51098 -0.49902 -0.48071 -0.45546 -0.45208 -0.43866 -0.42034 -0.41815 -0.40265 -0.40059 -0.39951 -0.39270 -0.39023 -0.38219 -0.36887 -0.36694 -0.36170 -0.35271 -0.34465 -0.33867 -0.33106 -0.32561 -0.32240 -0.30618 -0.29416 -0.28822 -0.28441 -0.27343 -0.26204 -0.24712 -0.24183 -0.22438 -0.21608 -0.20937 -0.18962 -0.08250 -0.03596 -0.02907 -0.02767 0.00562 0.01915 0.03909 0.06001 0.07758 0.08516 0.09773 0.10675 0.10776 0.10952 0.12062 0.12979 0.13732 0.14150 0.14449 0.15128 0.15259 0.16246 0.16560 0.16758 0.17261 0.18046 0.18989 0.19815 0.20212 0.20843 0.21855 0.22432 0.22488 0.23578 0.23986 0.24943 0.25746 0.26252 0.26793 0.27833 0.28008 0.28512 0.28990 0.29105 0.30037 0.30821 0.31634 0.32318 0.32795 0.33882 0.34462 0.34570 0.34928 0.35633 0.36537 0.37456 0.37656 0.37905 0.38757 0.38856 0.39521 0.40085 0.40760 0.41131 0.41272 0.41515 0.42386 0.43121 0.43547 0.43683 0.45606 0.45917 0.47155 0.47336 0.48530 0.50190 0.50404 0.51903 0.52361 0.52945 0.57034 0.58768 0.59635 0.61242 0.61946 0.63118 0.63365 0.64371 0.65713 0.68174 0.68724 0.69841 0.73159 0.73768 0.75363 0.75886 0.78218 0.78252 0.79041 0.80146 0.83359 0.86063 0.86186 0.88192 0.89597 0.90629 0.91658 0.92806 0.94601 0.95198 0.97371 0.98644 1.00162 1.02819 1.03001 1.03806 1.05602 1.06282 1.08162 1.08837 1.10597 1.11697 1.13803 1.15859 1.17802 1.18528 1.20201 1.21159 1.26318 1.30118 1.30871 1.32700 1.36408 1.43201 1.45659 1.55842 1.64832 1.72207 1.77554 1.80885 22.24720 22.31988 22.48898 22.50633 22.52026 22.55151 22.56613 22.57085 22.58439 22.64589 22.66260 22.68102 22.69532 22.70120 22.76854 22.79602 41.49990 41.52599 41.55957 41.56594 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 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 H H -0.258847 -0.261723 -0.419133 -0.267436 -0.533478 0.469356 -0.305450 0.146789 -0.449273 -0.398869 0.202804 -0.467452 0.212316 0.344051 -0.219770 -0.234535 -0.382215 -0.250482 -0.328098 -0.536253 0.235493 0.208349 0.251029 0.229966 0.226523 0.323653 0.297787 0.222652 0.215926 0.213248 0.246246 0.224358 0.355363 0.219209 0.248946 0.218951 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 O O O O C C C C C C C C C C C C C C C C -0.258847 -0.261723 -0.063770 -0.267436 -0.089636 0.469356 0.175544 0.146789 -0.222750 -0.075215 0.202804 -0.169665 0.212316 0.344051 0.002883 -0.018609 -0.168968 -0.026124 -0.081852 0.150852 0.00000 7.95983937e-01 -1.73040754e+00 1.84540980e-01 2.84592303e+02 1.20976428e-01 1.96827310e+02 1.83722518e-01 4.76140959e+00 9.15920612e+01 -18.8997 -7.2735 -0.0005 -0.0005 0.0005 2.2994 4.2953 10.5666 31.9138 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 -18.2735 10.4312 31.9018 43.6864 66.3333 84.6684 101.5180 116.3251 156.5490 176.9555 223.1893 231.0986 241.1194 262.5548 300.1562 321.5850 358.0831 372.0370 379.1189 394.5481 406.3089 427.1812 443.4211 487.1940 504.2228 549.1967 563.4344 569.7973 616.8415 660.2596 684.1873 709.2566 714.8873 737.9138 752.1470 759.6693 771.1024 793.4609 812.7611 861.3517 885.2077 903.4973 924.3783 934.9158 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