Gaussian 09 GINC-KIMIK2035 CBGUSER 000182342 EM64L-G09RevD.01 17-Oct-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 332.22169999999977 0 1 AuxInfo=1/0/N:13,14,23,16,25,15,12,9,21,20,26,19,7,11,17,8,24,22,18,10,6,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OOOOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s6;s2s7;s10;s7s9;s6;s6;s8;s11s15;;s5s11s17;s17;s2s17;s19;s3s21;s19;s4s22;s23s24;s3s4;s9;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s21;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13827.inp" -scrdir="/scratch/" chk=000182342.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 000182342 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 17 19 19 20 21 21 22 23 23 24 25 26 26 6 8 10 20 22 26 24 26 18 9 13 14 8 10 12 15 12 27 11 16 18 28 29 30 31 32 33 34 16 35 36 18 19 20 21 23 37 22 38 24 25 39 25 40 41 42 1.5073 1.3428 1.3902 1.3823 1.3898 1.4662 1.39 1.4648 1.2142 1.5007 1.524 1.5239 1.415 1.4067 1.4531 1.4211 1.3396 1.0881 1.3997 1.4189 1.4735 1.0918 1.0951 1.0989 1.098 1.098 1.0989 1.0951 1.3792 1.0884 1.097 1.4941 1.4729 1.349 1.4247 1.3985 1.0893 1.3742 1.0847 1.4268 1.413 1.0946 1.3764 1.0865 1.0976 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 6 10 22 24 1 1 1 9 9 13 8 8 10 1 1 7 6 6 12 2 2 7 10 10 16 7 7 9 6 6 6 29 29 30 6 6 6 32 32 33 8 8 16 11 11 15 18 18 19 5 5 11 17 17 21 2 2 17 19 19 22 3 3 21 19 19 25 4 4 22 23 23 24 3 3 3 4 4 41 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 8 20 26 26 9 13 14 13 14 14 10 12 12 7 15 15 12 27 27 7 11 11 16 18 18 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 15 36 36 19 20 20 11 17 17 21 23 23 17 37 37 22 38 38 21 24 24 25 39 39 22 25 25 24 40 40 4 41 42 41 42 42 121.311 117.8844 105.9958 106.0126 113.4361 102.1548 102.1643 112.2776 112.2734 113.7238 116.4828 118.8398 124.6774 122.8618 115.2452 121.8931 123.3134 114.3757 122.3109 115.1345 121.7275 123.1377 118.2428 121.3427 120.4124 120.238 116.9489 122.8131 111.7604 111.0404 111.3962 107.8421 107.7823 106.797 111.3976 111.0408 111.7617 106.795 107.781 107.8421 119.1716 118.8443 121.9841 121.072 117.8649 121.0631 119.1147 120.2435 120.6414 122.7929 123.5091 113.6914 118.5818 120.2 121.2176 124.9604 106.5787 128.4605 116.116 122.0022 121.866 127.7237 109.9015 122.3748 122.1853 119.4063 118.3903 109.9261 128.1856 121.8875 116.2109 121.4195 122.3683 108.1582 107.821 107.8462 107.8913 107.9216 116.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 8 8 8 6 6 20 20 10 10 26 26 22 22 22 26 26 24 24 24 1 1 13 13 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 10 10 12 12 8 8 12 12 8 8 10 10 1 1 7 7 6 6 27 27 2 2 7 7 10 10 18 18 10 10 16 16 8 8 35 35 19 19 20 20 18 18 20 20 18 18 19 19 17 17 23 23 17 17 21 21 19 19 38 38 3 3 21 21 19 19 39 39 4 4 22 22 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 8 8 10 10 20 20 22 22 26 26 26 24 24 26 26 26 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 11 11 11 11 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 9 13 14 7 15 7 11 17 37 21 24 4 41 42 22 25 3 41 42 12 27 12 27 12 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 15 1 15 2 11 2 11 9 28 9 28 16 35 16 35 7 28 7 28 16 18 16 18 15 36 15 36 5 17 5 17 11 36 11 36 5 11 5 11 21 23 21 23 2 37 2 37 22 38 22 38 25 39 25 39 3 24 3 24 4 25 4 25 24 40 24 40 23 40 23 40 0.0707 121.1363 -120.9959 -0.031 179.9745 178.042 -2.1688 1.3928 -178.82 179.6124 -0.3821 0.7113 117.1374 -115.7636 0.544 -179.12 -0.773 -117.1534 115.653 -0.0608 179.9433 -115.2484 64.7558 115.136 -64.8598 167.1538 46.6883 -72.2106 -70.9826 168.5519 49.653 57.8792 -62.5863 178.5148 72.227 -46.6706 -167.1372 -49.6404 -168.5379 70.9954 -178.5043 62.5982 -57.8685 179.9537 -0.0522 -0.0252 179.9689 179.9262 0.1403 -0.0962 -179.8822 0.0359 -179.9558 -179.9411 0.0671 179.9271 -0.0361 -0.0675 179.9693 0.0102 -179.9986 -179.9943 -0.003 -179.8777 -0.4018 -0.1056 179.3703 -0.0231 179.9383 -179.5041 0.4574 -175.6494 3.4448 3.8152 -177.0906 0.1059 -179.8544 -179.9321 0.1076 -4.8663 176.0469 174.908 -4.1787 -138.2446 42.0482 41.982 -137.7252 1.9434 -177.7961 -178.2858 1.9747 -178.7671 2.657 0.9371 -177.6388 178.7545 -2.8169 -0.9449 177.4837 179.722 -0.2841 -1.7 178.2939 -0.105 179.584 179.9002 -0.4108 0.2299 179.8441 -178.214 1.4002 -179.938 0.4518 0.434 -179.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 13753 LenP2D= 43348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00448 0.00749 0.00836 0.01032 0.01127 0.01541 0.01582 0.01691 0.01717 0.01804 0.01817 0.01841 0.01900 0.01933 0.01939 0.01974 0.02014 0.02020 0.02033 0.02053 0.02054 0.02070 0.02127 0.02157 0.02187 0.02194 0.02251 0.02276 0.02551 0.04303 0.04828 0.05657 0.05674 0.05737 0.05743 0.06364 0.07331 0.08949 0.09930 0.11551 0.11829 0.14967 0.15046 0.15219 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16014 0.16097 0.16152 0.17973 0.21931 0.22427 0.22494 0.22663 0.23111 0.23484 0.23918 0.24576 0.24842 0.24929 0.24967 0.24996 0.25001 0.25251 0.26143 0.29383 0.29794 0.29993 0.30712 0.31279 0.33528 0.33801 0.33815 0.33903 0.33908 0.33944 0.33994 0.34021 0.34168 0.34229 0.34269 0.34570 0.34620 0.34944 0.35005 0.35057 0.35231 0.35465 0.35568 0.35940 0.37048 0.37966 0.38628 0.39648 0.40127 0.41490 0.41620 0.42441 0.43044 0.43758 0.44768 0.45511 0.46280 0.46552 0.47288 0.48246 0.48675 0.49995 0.52417 0.53766 0.57275 0.85762 RFO step: Lambda=-6.27476851D-08. 1 2 0.00071870 0.00000030 0.00000097 0.00000095 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 R40 R41 R42 R43 R44 R45 R46 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 A73 A74 A75 A76 A77 A78 A79 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.88015 2.62148 2.66096 2.62837 2.68207 2.81135 2.67728 2.81234 2.41277 2.87139 2.91732 2.91744 2.68511 2.67577 2.76498 2.68684 2.57175 2.07201 2.67840 2.69096 2.80128 2.06630 2.08869 2.08597 2.08421 2.08420 2.08588 2.08866 2.64468 2.06599 2.06798 2.82157 2.81149 2.60656 2.70989 2.68908 2.06332 2.63135 2.06644 2.66517 2.68222 2.06170 2.63873 2.06471 2.08538 2.08613 2.13050 2.06653 1.84190 1.84242 1.95845 1.83151 1.83147 1.94305 1.94330 1.95051 2.04236 2.07579 2.16503 2.13286 2.03179 2.11853 2.16378 2.00916 2.11025 2.03023 2.10182 2.15112 2.05145 2.12410 2.10763 2.10500 2.06564 2.11255 1.92544 1.91873 1.93105 1.89593 1.89420 1.89778 1.93115 1.91824 1.92572 1.89779 1.89444 1.89581 2.08754 2.07129 2.12435 2.11536 2.04733 2.12049 2.13276 2.06929 2.08113 2.11865 2.15389 2.01064 2.08658 2.11055 2.08592 2.19278 1.92103 2.16922 2.05403 2.12416 2.10418 2.22222 1.92813 2.13269 2.12787 2.07382 2.08130 1.93013 2.23362 2.11926 2.04638 2.11687 2.11992 1.88201 1.90248 1.90290 1.90174 1.90116 1.97153 0.00055 2.11299 -2.11215 -0.00076 3.14080 3.13157 -0.01659 -0.01334 3.10958 3.11483 -0.00874 0.01642 2.07854 -2.04524 0.01289 -3.10898 -0.01796 -2.08056 2.04481 0.00016 3.14134 -2.04675 1.09442 2.04718 -1.09483 3.06107 0.97053 -1.12586 -1.09958 3.09307 0.99668 1.08565 -1.00489 -3.10127 1.13290 -0.96323 -3.05348 -0.98975 -3.08588 1.10706 3.10834 1.01221 -1.07804 -3.14130 0.00033 0.00023 -3.14133 3.13510 0.00028 -0.00642 -3.14124 0.00049 -3.14109 -3.14117 0.00043 3.14084 -0.00101 -0.00078 3.14055 -0.00067 3.14091 3.14136 -0.00024 -3.13497 0.00854 -0.00042 -3.14009 -0.00006 -3.14076 3.13963 -0.00107 -3.12254 0.02543 0.02104 -3.11418 0.00064 3.14131 -3.14068 -0.00001 -0.04228 3.09280 3.09617 -0.05194 -2.56658 0.59270 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0.00007 0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00002 0.00000 0.00010 -0.00013 0.00003 -0.00008 0.00012 -0.00003 0.00006 0.00011 -0.00016 0.00015 0.00011 -0.00026 0.00007 0.00008 -0.00016 -0.00009 0.00000 0.00009 0.00005 0.00001 -0.00006 0.00006 0.00009 -0.00014 0.00009 -0.00017 0.00008 0.00004 0.00009 0.00007 0.00001 0.00001 -0.00021 0.00025 0.00017 0.00032 -0.00017 -0.00013 -0.00010 -0.00019 0.00009 -0.00005 -0.00048 -0.00054 0.00088 0.00096 0.00080 0.00056 0.00050 -0.00088 -0.00102 -0.00077 -0.00018 -0.00015 -0.00029 -0.00026 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00002 -0.00033 -0.00026 -0.00034 0.00025 0.00017 0.00026 0.00023 0.00015 0.00024 0.00055 0.00046 0.00055 0.00003 -0.00002 0.00000 -0.00005 -0.00005 0.00004 -0.00002 0.00007 0.00007 0.00008 0.00004 0.00005 -0.00006 -0.00008 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00006 0.00005 -0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00032 0.00017 0.00031 0.00016 0.00003 0.00005 0.00005 0.00008 -0.00035 -0.00020 -0.00040 -0.00025 -0.00107 -0.00126 -0.00102 -0.00121 0.00014 0.00029 0.00008 0.00024 -0.00010 0.00001 0.00009 0.00020 0.00014 0.00015 -0.00006 -0.00004 -0.00013 -0.00006 -0.00023 -0.00016 -0.00001 0.00004 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00012 0.00009 0.00005 0.00002 2.87989 2.62153 2.66102 2.62831 2.68212 2.81131 2.67718 2.81247 2.41278 2.87163 2.91737 2.91750 2.68509 2.67575 2.76501 2.68679 2.57176 2.07202 2.67837 2.69095 2.80137 2.06629 2.08869 2.08597 2.08420 2.08418 2.08588 2.08867 2.64472 2.06600 2.06796 2.82161 2.81144 2.60669 2.70998 2.68911 2.06331 2.63127 2.06646 2.66518 2.68223 2.06169 2.63869 2.06473 2.08539 2.08619 2.13058 2.06649 1.84185 1.84235 1.95844 1.83168 1.83165 1.94290 1.94315 1.95050 2.04239 2.07582 2.16498 2.13283 2.03184 2.11852 2.16374 2.00916 2.11028 2.03030 2.10176 2.15110 2.05147 2.12419 2.10752 2.10497 2.06569 2.11253 1.92533 1.91870 1.93108 1.89595 1.89423 1.89784 1.93122 1.91816 1.92560 1.89786 1.89447 1.89584 2.08755 2.07124 2.12439 2.11534 2.04735 2.12049 2.13286 2.06916 2.08116 2.11856 2.15400 2.01061 2.08663 2.11066 2.08577 2.19292 1.92114 2.16896 2.05410 2.12424 2.10402 2.22214 1.92813 2.13277 2.12792 2.07383 2.08125 1.93019 2.23371 2.11912 2.04647 2.11670 2.12000 1.88205 1.90257 1.90297 1.90175 1.90117 1.97132 0.00080 2.11316 -2.11184 -0.00093 3.14067 3.13147 -0.01677 -0.01325 3.10953 3.11435 -0.00928 0.01729 2.07950 -2.04444 0.01345 -3.10848 -0.01885 -2.08158 2.04404 -0.00002 3.14118 -2.04704 1.09416 2.04713 -1.09485 3.06105 0.97058 -1.12588 -1.09959 3.09312 0.99666 1.08533 -1.00514 -3.10161 1.13315 -0.96306 -3.05322 -0.98952 -3.08573 1.10730 3.10889 1.01267 -1.07748 -3.14127 0.00031 0.00023 -3.14137 3.13505 0.00032 -0.00644 -3.14117 0.00056 -3.14101 -3.14113 0.00048 3.14078 -0.00110 -0.00080 3.14051 -0.00064 3.14093 3.14136 -0.00025 -3.13491 0.00859 -0.00045 -3.14013 -0.00006 -3.14079 3.13964 -0.00109 -3.12221 0.02560 0.02135 -3.11402 0.00067 3.14136 -3.14063 0.00006 -0.04263 3.09260 3.09577 -0.05219 -2.56766 0.59144 0.57716 -2.54693 0.04904 -3.07117 -3.09565 0.06732 -3.10182 0.08299 0.02252 -3.07586 3.10623 -0.05626 -0.01787 3.10282 -3.13385 -0.01215 -0.03494 3.08676 -0.00271 3.12072 -3.12742 -0.00399 0.00177 3.13749 -3.11884 0.01688 3.12926 -0.00645 0.00924 -3.12647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.003349 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122368e-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 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 17 19 19 20 21 21 22 23 23 24 25 26 26 6 8 10 20 22 26 24 26 18 9 13 14 8 10 12 15 12 27 11 16 18 28 29 30 31 32 33 34 16 35 36 18 19 20 21 23 37 22 38 24 25 39 25 40 41 42 1.5241 1.3872 1.4081 1.3909 1.4193 1.4877 1.4168 1.4882 1.2768 1.5195 1.5438 1.5438 1.4209 1.416 1.4632 1.4218 1.3609 1.0965 1.4173 1.424 1.4824 1.0934 1.1053 1.1038 1.1029 1.1029 1.1038 1.1053 1.3995 1.0933 1.0943 1.4931 1.4878 1.3793 1.434 1.423 1.0919 1.3925 1.0935 1.4103 1.4194 1.091 1.3964 1.0926 1.1035 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A73 A74 A75 A76 A77 A78 A79 6 10 22 24 1 1 1 9 9 13 8 8 10 1 1 7 6 6 12 2 2 7 10 10 16 7 7 9 6 6 6 29 29 30 6 6 6 32 32 33 8 8 16 11 11 15 18 18 19 5 5 11 17 17 21 2 2 17 19 19 22 3 3 21 19 19 25 4 4 22 23 23 24 3 3 3 4 4 41 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 8 20 26 26 9 13 14 13 14 14 10 12 12 7 15 15 12 27 27 7 11 11 16 18 18 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 15 36 36 19 20 20 11 17 17 21 23 23 17 37 37 22 38 38 21 24 24 25 39 39 22 25 25 24 40 40 4 41 42 41 42 42 122.0685 118.4036 105.5328 105.5631 112.2108 104.9378 104.9353 111.3286 111.3428 111.7561 117.0186 118.9341 124.0473 122.2039 116.413 121.3831 123.9753 115.1165 120.9082 116.3234 120.4253 123.2501 117.5396 121.7017 120.7586 120.6074 118.3524 121.0402 110.3197 109.9352 110.6408 108.6291 108.5296 108.735 110.6467 109.9068 110.3354 108.7351 108.5433 108.6222 119.6072 118.6763 121.7165 121.2014 117.3036 121.4949 122.1984 118.5615 119.2399 121.3894 123.4085 115.201 119.5521 120.9256 119.5147 125.6368 110.0667 124.2872 117.6872 121.7055 120.5607 127.324 110.4738 122.194 121.918 118.8213 119.25 110.5885 127.977 121.4249 117.2489 121.2877 121.4625 107.8313 109.0038 109.028 108.9619 108.9282 112.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 8 6 6 20 20 10 10 26 26 22 22 22 26 26 24 24 24 1 1 13 13 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 10 10 12 12 8 8 12 12 8 8 10 10 1 1 7 7 6 6 27 27 2 2 7 7 10 10 18 18 10 10 16 16 8 8 35 35 19 19 20 20 18 18 20 20 18 18 19 19 17 17 23 23 17 17 21 21 19 19 38 38 3 3 21 21 19 19 39 39 4 4 22 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 8 8 10 10 20 20 22 22 26 26 26 24 24 26 26 26 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 11 11 11 11 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 9 13 14 7 15 7 11 17 37 21 24 4 41 42 22 25 3 41 42 12 27 12 27 12 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 15 1 15 2 11 2 11 9 28 9 28 16 35 16 35 7 28 7 28 16 18 16 18 15 36 15 36 5 17 5 17 11 36 11 36 5 11 5 11 21 23 21 23 2 37 2 37 22 38 22 38 25 39 25 39 3 24 3 24 4 25 4 25 24 40 24 40 23 40 23 0.0318 121.0654 -121.0175 -0.0434 179.9546 179.4259 -0.9503 -0.7644 178.1658 178.4664 -0.5005 0.9405 119.0914 -117.1835 0.7384 -178.1315 -1.0292 -119.207 117.159 0.0093 179.9853 -117.2701 62.7059 117.295 -62.729 175.3862 55.6072 -64.5068 -63.0013 177.2197 57.1057 62.2032 -57.5757 -177.6897 64.9103 -55.1892 -174.9514 -56.7085 -176.808 63.4297 178.0948 57.9953 -61.767 -179.9833 0.0188 0.013 -179.9849 179.6282 0.0161 -0.3679 -179.9801 0.0282 -179.9712 -179.9758 0.0248 179.957 -0.058 -0.045 179.94 -0.0387 179.9607 179.9867 -0.014 -179.6207 0.4895 -0.0238 -179.9137 -0.0033 -179.9524 179.8876 -0.0615 -178.9081 1.4571 1.2056 -178.4292 0.0367 179.9837 -179.9478 -0.0008 -2.4224 177.2042 177.3975 -2.9759 -147.0545 33.9594 33.1269 -145.8593 2.8022 -175.9816 -177.3725 3.8437 -177.7152 4.7541 1.2855 -176.2453 177.966 -3.2322 -1.0205 177.7813 -179.549 -0.6927 -1.9887 176.8677 -0.1548 178.8013 -179.184 -0.2279 0.1021 179.7638 -178.6948 0.9669 179.2867 -0.3744 0.5264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 332.22169999999977 AuxInfo=1/0/N:13,14,23,16,25,15,12,9,21,20,26,19,7,11,17,8,24,22,18,10,6,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OOOOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s6;s2s7;s10;s7s9;s6;s6;s8;s11s15;;s5s11s17;s17;s2s17;s19;s3s21;s19;s4s22;s23s24;s3s4;s9;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s21;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780551 0.000000 11.114046 6.662668 0.000000 11.979550 7.746885 2.373581 0.000000 6.338847 4.110872 6.345386 6.329743 0.000000 1.507299 5.103879 11.639562 12.698073 7.466523 0.000000 2.422236 2.360605 8.838173 9.806682 4.826106 2.895599 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1.416755 5.186917 11.518886 8.566354 9.415615 10.699945 7.159875 6.659250 9.344504 12.464260 12.431789 9.068902 7.766961 4.298586 5.256412 2.811249 5.107944 2.453697 1.410348 2.404020 0.000000 10.157108 6.214640 3.646631 2.528173 4.211849 11.012526 8.070693 8.772510 10.331776 6.659103 5.957172 9.001765 11.877280 11.989665 8.277899 6.929855 3.845211 4.500301 2.485006 4.900403 2.880294 2.447945 1.419371 1.396353 0.000000 12.509042 7.943216 1.487702 1.488227 7.307969 13.079664 10.182258 11.169534 12.108228 8.829152 8.541511 10.756999 14.106746 13.893058 10.974349 9.736343 6.089525 7.234114 4.680036 6.582169 3.679660 2.314846 4.659863 2.313743 3.684887 0.000000 3.512417 4.898194 11.275276 12.681979 8.332358 2.219315 3.458952 3.940517 1.096459 4.678479 5.938888 2.141791 2.868497 2.868987 5.361984 6.194437 7.299293 7.210866 8.688173 6.268435 9.101401 10.466845 9.779162 11.373625 11.093793 12.652124 0.000000 3.962622 2.526183 8.814269 10.215762 6.423478 3.538483 2.203633 3.463207 2.140633 2.783200 4.196764 1.093439 4.483598 4.484397 4.676385 4.952467 4.987659 5.192933 6.302087 3.842359 6.647575 8.000271 7.458830 8.926243 8.720223 10.178098 2.487947 0.000000 3.416181 6.783264 13.425800 14.546101 9.422172 2.188599 4.778169 4.488487 2.810224 6.145638 7.084648 4.043168 1.105285 2.827249 5.676132 6.851445 8.948561 8.502723 10.409388 8.150182 11.088638 12.456556 11.278501 13.175585 12.661847 14.719159 2.708916 4.772355 0.000000 2.620886 6.969872 13.601515 14.503231 8.821133 2.182606 4.684631 3.884842 3.482674 6.013969 6.632384 4.492447 1.103846 2.783729 4.741956 6.056034 8.821306 8.092306 10.301743 8.274524 11.155039 12.515579 11.019213 13.097836 12.433311 14.822825 3.885593 5.458546 1.794326 0.000000 2.707976 5.845000 12.470331 13.361645 8.082800 2.190908 3.854610 3.483140 2.767347 5.083249 5.862000 3.525666 1.102917 3.514647 4.511992 5.589596 7.781401 7.237963 9.228148 7.126514 10.059605 11.394413 9.954003 11.974449 11.340921 13.675355 3.185515 4.342180 1.792452 1.793592 0.000000 2.711638 5.850396 11.951118 13.254274 8.095298 2.191035 3.855075 3.485558 2.764701 5.083740 5.863849 3.524271 3.514784 1.102909 4.515031 5.592557 7.760329 7.238381 9.178058 7.123704 9.699103 11.078145 10.189027 11.917197 11.541834 13.296832 3.181338 4.340363 3.839657 3.789775 4.357006 0.000000 2.616932 6.969028 13.320817 14.439901 8.820376 2.182265 4.680633 3.879753 3.482438 6.009312 6.626778 4.490644 2.786596 1.103798 4.735478 6.049716 8.805022 8.085928 10.270005 8.269048 10.961338 12.342973 11.138468 13.061672 12.535285 14.614574 3.887289 5.457419 3.165297 2.558117 3.789813 1.793547 0.000000 3.416012 6.791363 13.141884 14.491243 9.430213 2.188847 4.781570 4.489786 2.814257 6.149380 7.087570 4.048016 2.823962 1.105271 5.676361 6.852862 8.941500 8.505420 10.386782 8.153902 10.897143 12.287435 11.408800 13.148694 12.775443 14.512698 2.713795 4.778413 2.645634 3.155186 3.838909 1.792590 1.794198 0.000000 2.579130 5.305254 10.885743 11.344843 4.961528 4.103178 3.454725 2.169939 4.876075 3.897880 3.459579 4.653859 4.747289 4.745813 1.093273 2.182339 5.962899 4.707111 7.296907 6.120175 8.401245 9.640764 7.709453 9.947978 9.088452 11.901931 5.947734 5.609111 5.827054 4.596112 4.714524 4.717570 4.588791 5.825438 0.000000 4.566154 4.603406 8.895645 9.052360 2.530773 5.960041 3.947123 3.443004 6.189505 3.410605 2.157528 5.409717 6.751890 6.751106 2.180911 1.094327 4.172872 2.700959 5.252047 4.839450 6.489727 7.578287 5.415587 7.687927 6.731690 9.748808 7.273458 6.027046 7.794700 6.851549 6.483990 6.486993 6.844627 7.795448 2.545962 0.000000 6.897782 2.041768 4.848310 6.191751 4.606302 7.177556 4.440837 5.705617 6.069317 3.325058 3.870546 4.726128 8.125180 8.137043 6.062872 5.290202 2.188962 3.496953 2.750790 1.091862 2.742714 4.002427 4.045501 4.973618 5.025179 6.146599 6.571679 4.084014 8.640184 8.956191 7.714504 7.734402 8.963118 8.657159 7.148189 5.930066 0.000000 8.563433 3.945961 2.815443 4.486314 4.838101 8.994312 6.190631 7.298381 7.978213 4.946470 5.030277 6.647484 10.105108 9.750486 7.381891 6.372101 2.768039 4.137771 2.213685 2.733988 1.093510 2.164044 3.469988 3.441604 3.972649 4.205799 8.511979 6.072298 10.669624 10.861979 9.790226 9.155891 10.528222 10.327863 8.403709 6.736657 2.317841 0.000000 8.340370 5.047496 5.277615 4.680370 2.318576 9.327190 6.471695 6.971975 8.838091 5.118260 4.189446 7.581219 10.102269 10.363576 6.341479 4.986298 2.733115 2.783802 2.170728 4.000584 3.450513 3.872888 1.091002 3.395184 2.172141 5.692178 9.704997 7.512012 10.965804 10.563675 9.544460 10.012474 10.808354 11.219111 7.089508 4.726350 4.548158 4.368040 0.000000 10.820321 7.115126 4.500212 2.844434 4.662187 11.752806 8.842882 9.442018 11.151248 7.447528 6.626281 9.843227 12.554420 12.760812 8.833191 7.461662 4.726511 5.167304 3.476941 5.847754 3.972835 3.443898 2.195258 2.176274 1.092598 4.231238 11.948856 9.620022 13.377893 13.056752 11.978809 12.346449 13.249780 13.582698 9.567268 7.133148 6.030397 5.064941 2.519998 0.000000 13.156610 8.470225 2.121378 2.121299 8.121307 13.653877 10.780287 11.831730 12.612871 9.449022 9.253865 11.264647 14.624888 14.518602 11.708372 10.496266 6.756106 7.980042 5.377489 7.121711 4.358328 3.050586 5.360442 3.049788 4.365705 1.103535 13.097498 10.615959 15.191703 15.384960 14.150288 13.961683 15.279224 15.091448 12.664025 10.556876 6.563698 4.816357 6.378233 4.838469 0.000000 13.070152 8.614224 2.121984 2.121166 7.795612 13.669626 10.790425 11.734945 12.730985 9.445812 9.108307 11.392485 14.766674 14.394483 11.495379 10.249684 6.735374 7.797007 5.347677 7.278292 4.333054 3.037362 5.325210 3.035004 4.336054 1.103932 13.286765 10.840088 15.391582 15.457490 14.392600 13.734610 15.097079 15.027581 12.392294 10.213580 6.895533 4.774871 6.331919 4.805576 1.840356 0.000000 0.7209990 0.0741334 0.0689636 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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 13626 LenP2D= 42848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1183.99028152689 -1183.45714957041 0.533131956481 -1183.92462383303 -0.467474262626 -1184.36552367716 -0.440899844129 -1184.36529000670 0.000233670460 -1184.39780505143 -0.032515044732 -1184.39917178755 -0.001366736117 -1184.39938694877 -0.000215161222 -1184.39942441352 -0.000037464752 -1184.39942972646 -0.000005312934 -1184.39959683086 -0.000167104399 -1184.39959644021 0.000000390645 -1184.39959734933 -0.000000909122 -1184.39959745011 -0.000000100782 -1184.39959752278 -0.000000072664 -1184.39959753051 -0.000000007733 -1184.39959753064 -0.000000000131 -1184.39959753064 0.000000000005 -1184.39959753068 -0.000000000043 -1184.39959753 19 1.180140657395e+03 -7.040830658427e+03 2.538199150728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27776622e+00 -1.42661090e+00 -3.69773400e-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 40 41 42 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018132459 0.000824620 -0.000988360 -0.003261278 -0.004024287 -0.001702374 0.001065676 -0.010383643 -0.013403854 0.013727546 0.005703987 0.007097810 0.035629942 0.075472802 0.016926288 -0.006382854 0.011823807 0.001456987 -0.003134028 0.007557075 0.001092300 0.022291289 0.008425494 0.002756812 -0.015306092 -0.005393972 -0.001780195 -0.008891876 -0.005492748 -0.001425907 0.003344979 0.007540473 0.000812051 0.021695533 -0.003073312 0.000836362 -0.008165513 -0.003637344 0.007684564 -0.007229438 -0.001004053 -0.009425973 -0.007365345 -0.002266310 -0.000829116 0.011953944 0.007639812 0.001986346 0.011713709 0.017318098 0.004202074 -0.034552429 -0.069391288 -0.013820466 -0.009355262 -0.007074370 -0.007050150 -0.008849457 -0.023832242 -0.005251837 -0.003447139 0.000531607 0.002690563 0.006151013 0.010010788 0.014111670 0.000066126 0.011687515 0.013136398 -0.010609179 -0.009645704 -0.011678041 -0.003500822 0.004755071 0.005850226 0.005797376 -0.002131919 -0.003044007 -0.001309764 -0.005427268 -0.000901976 -0.001544949 -0.002518066 -0.000472217 -0.004266947 -0.005609168 -0.001460966 -0.001414423 0.003540195 -0.002917540 0.003722686 -0.001519253 0.001916462 0.004002601 -0.000963445 -0.001775136 -0.001836175 0.002543336 0.003628254 -0.004246607 -0.005744086 -0.000745386 -0.002662029 0.001930755 0.000086791 0.000659029 -0.002024119 -0.000169045 0.009139508 0.001140956 0.001361527 -0.002638608 -0.002477483 -0.003909381 0.000847567 -0.002314894 -0.001432241 0.002313449 0.001875567 0.002481823 0.006994328 -0.001646351 -0.003423259 0.006986373 -0.002726635 -0.002507878 0.075472802 0.012479281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.41694058544 -1184.41695687637 -0.000016290927 -1184.41695661189 0.000000264482 -1184.41695697508 -0.000000363190 -1184.41695698506 -0.000000009982 -1184.41695699884 -0.000000013777 -1184.41695699968 -0.000000000845 -1184.41695699969 -0.000000000005 -1184.41695699974 -0.000000000049 -1184.41695700 9 1.178830198999e+03 -6.981341068998e+03 2.509223734187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85933 0.94382 0.92237 1.02536 1.11939 1.27784 0.20849 0.34174 0.45508 1.13229 0.85936 0.94670 0.89754 1.02758 1.17784 1.24211 0.17773 0.33553 0.44668 1.13241 0.85926 0.95350 0.90950 0.94560 1.23131 1.22903 0.16620 0.42339 0.42217 1.13242 0.85925 0.95426 0.90878 1.05308 1.18268 1.16943 0.29337 0.35906 0.35006 1.13252 0.85917 0.97233 0.87123 1.28935 1.07980 0.99917 0.41571 0.26394 0.36400 1.17457 0.81384 0.75257 0.50574 0.84727 0.72625 0.90149 -0.00476 0.03194 0.04886 1.17420 0.81391 0.74285 0.43312 0.90314 0.91017 0.84524 -0.16476 -0.11522 0.22898 1.17444 0.81376 0.77253 0.36100 0.77316 0.95989 0.79879 0.02778 -0.00461 0.17791 1.17439 0.81406 0.75021 0.51484 0.92574 0.90029 0.77388 -0.01509 0.13585 0.23724 1.17439 0.81364 0.76522 0.40544 0.89118 0.81873 0.83398 -0.06076 0.06357 0.19608 1.17425 0.81381 0.74424 0.46317 0.91658 0.89934 0.82675 -0.09020 -0.17308 0.23757 1.17436 0.81405 0.75116 0.52803 0.93978 0.91266 0.76961 0.05881 0.13255 0.23996 1.17426 0.81427 0.72885 0.68815 0.90094 0.92805 0.88179 0.19298 0.21205 0.16236 1.17426 0.81427 0.72885 0.68817 0.90882 0.92542 0.87657 0.20444 0.20877 0.15411 1.17432 0.81406 0.74640 0.56274 0.93338 0.90897 0.79438 0.09840 0.12708 0.24336 1.17439 0.81399 0.75348 0.58057 0.92220 0.94388 0.74064 0.07400 0.16639 0.21363 1.17431 0.81383 0.74610 0.47809 0.91225 0.90053 0.80452 -0.11569 -0.15800 0.26830 1.17451 0.81370 0.77638 0.37183 0.91516 0.86272 0.72580 0.06187 0.10720 0.17408 1.17433 0.81390 0.74695 0.47682 0.88658 0.86180 0.85623 -0.12828 -0.00385 -0.07807 1.17444 0.81391 0.76694 0.53188 0.73949 0.99284 0.80915 0.13043 0.15824 0.21409 1.17429 0.81402 0.74215 0.57338 0.89974 0.86429 0.87853 0.13235 0.23713 0.21154 1.17437 0.81391 0.77028 0.32331 0.91597 0.82498 0.82517 -0.05811 0.11207 0.10391 1.17438 0.81401 0.75189 0.57247 0.91161 0.85169 0.84644 0.06800 0.18251 0.19668 1.17439 0.81393 0.77228 0.32816 0.74256 0.90940 0.90950 -0.00276 0.09253 0.09155 1.17432 0.81412 0.74655 0.54166 0.91990 0.85584 0.85906 0.06987 0.18476 0.18307 1.17462 0.81399 0.77753 0.61936 0.78418 0.86210 0.84479 0.05860 0.13748 0.12991 0.51337 0.24839 0.51236 0.21903 0.50830 0.28303 0.50822 0.25428 0.50895 0.25210 0.50897 0.25215 0.50820 0.25406 0.50830 0.28309 0.51073 0.23052 0.50857 0.20479 0.51335 0.21350 0.51226 0.22859 0.50984 0.20462 0.51087 0.23717 0.51465 0.24863 0.51452 0.24805 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 40 41 42 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.285757 -0.243359 -0.272359 -0.262374 -0.247238 0.202222 0.228386 0.145353 -0.211396 0.098537 0.187543 -0.320963 -0.683700 -0.683662 -0.403086 -0.383163 0.175748 0.016755 0.393591 -0.331422 -0.527427 0.194149 -0.369683 0.168463 -0.349153 -0.202554 0.238237 0.268611 0.208666 0.237500 0.238950 0.238876 0.237740 0.208616 0.258754 0.286640 0.273146 0.259155 0.285549 0.251958 0.236721 0.237429 0.00000 -1.30607411e+00 -1.57521882e+00 -4.04899906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3197 -4.0038 -1.0292 5.3019 -111.4155 -149.3427 -150.7291 -0.6926 -1.8265 1.7953 25.7470 -12.1803 -13.5666 -0.6926 -1.8265 1.7953 -10.6724 -13.9085 -14.5348 -13.5186 -93.7068 -63.0179 19.5015 8.2009 -4.2358 -1.5895 -14821.1707 -1471.1297 -640.0070 -75.9045 -329.3851 -3.3806 -222.7692 19.4169 -239.2996 -2961.8387 -2957.1335 -366.3403 1.1266 34.8729 50.0497 0 -1184.416957 5.101E-9 2.328E-5 19.1422304,-9.055761,-10.0864693,-0.5149538,-1.3579726,1.3347445 C01 [X(C21H16O5)] -1.3060741 -1.5752188 -0.4048999 @ -0.000025512 -0.000055045 -0.000004180 0.000012440 -0.000024880 -0.000003142 0.000012850 -0.000032479 -0.000010396 -0.000015736 0.000021275 0.000049363 0.000002257 0.000020364 0.000017723 -0.000029775 0.000123943 0.000021699 -0.000006511 0.000042056 0.000009117 0.000026584 0.000025550 0.000005113 0.000032917 -0.000044286 -0.000009281 -0.000016146 -0.000000408 -0.000004746 -0.000028920 -0.000022824 -0.000000318 0.000020498 -0.000002664 -0.000002449 -0.000002508 -0.000024219 0.000035709 0.000004761 -0.000004355 -0.000046560 -0.000006618 -0.000023058 -0.000001345 0.000030039 0.000007355 0.000003069 0.000063202 0.000003898 0.000005650 0.000007778 0.000011425 -0.000006673 -0.000049649 0.000005300 0.000012878 -0.000063858 -0.000026729 -0.000020011 0.000046017 -0.000007485 0.000002964 -0.000043260 0.000031349 0.000018545 0.000005342 0.000005966 -0.000003940 0.000042128 0.000000977 -0.000007927 0.000005477 -0.000025111 -0.000027419 -0.000058241 -0.000010703 -0.000016072 -0.000003431 -0.000004988 -0.000002352 -0.000008580 -0.000002712 -0.000003196 -0.000000330 -0.000000136 -0.000012805 0.000001543 0.000005058 -0.000007483 -0.000003326 -0.000003407 -0.000005986 -0.000004820 -0.000002476 0.000002952 0.000001311 0.000004899 0.000012635 -0.000002132 -0.000002812 0.000009449 -0.000006150 0.000001605 0.000000367 -0.000002821 -0.000004879 0.000004276 0.000020824 0.000012489 0.000005739 0.000001311 -0.000002238 -0.000011296 0.000008462 -0.000001665 0.000006642 -0.000009075 0.000007149 0.000009259 0.000022047 0.000000252 -0.000014452 0.000019609 -0.000001350 -0.000011117 332.22169999999977 AuxInfo=1/0/N:13,14,23,16,25,15,12,9,21,20,26,19,7,11,17,8,24,22,18,10,6,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OOOOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s6;s2s7;s10;s7s9;s6;s6;s8;s11s15;;s5s11s17;s17;s2s17;s19;s3s21;s19;s4s22;s23s24;s3s4;s9;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s21;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182342 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:13,14,23,16,25,15,12,9,21,20,26,19,7,11,17,8,24,22,18,10,6,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OOOOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s6;s2s7;s10;s7s9;s6;s6;s8;s11s15;;s5s11s17;s17;s2s17;s19;s3s21;s19;s4s22;s23s24;s3s4;s9;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s21;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14469.inp" -scrdir="/scratch/" chk=000182342-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 000182342 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000141 0.000036 0.098708 0.020171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.8701775933 292 688 292 91 91 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 42 42 42 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 0 0 0 332.22169999999977 AuxInfo=1/0/N:13,14,23,16,25,15,12,9,21,20,26,19,7,11,17,8,24,22,18,10,6,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OOOOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s6;s2s7;s10;s7s9;s6;s6;s8;s11s15;;s5s11s17;s17;s2s17;s19;s3s21;s19;s4s22;s23s24;s3s4;s9;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s21;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856311 0.000000 11.298001 6.667495 0.000000 12.195393 7.827706 2.405000 0.000000 6.449261 4.186225 6.586878 6.536128 0.000000 1.524111 5.193691 11.786660 12.900765 7.597431 0.000000 2.458518 2.399172 8.937878 9.952866 4.899304 2.955022 0.000000 1.387229 3.688386 9.990946 10.822530 5.104017 2.548020 1.420902 0.000000 2.526375 4.220080 10.767662 12.044163 7.352915 1.519474 2.453695 2.844430 0.000000 3.713442 1.408120 7.630311 8.552180 3.692564 4.369240 1.415958 2.419062 3.767292 0.000000 4.225141 2.452157 7.490876 8.070394 2.408154 5.240446 2.492903 2.839712 4.946428 1.417348 0.000000 2.870070 2.860009 9.428510 10.685390 6.219076 2.544029 1.463163 2.484245 1.360912 2.542768 3.850003 0.000000 2.432933 6.187039 12.853284 13.854752 8.481683 1.543777 4.025106 3.533338 2.529508 5.382940 6.190449 3.592071 0.000000 2.432946 6.190482 12.560997 13.793966 8.487091 1.543844 4.025064 3.532995 2.529777 5.382815 6.190240 3.592505 2.556073 0.000000 2.387625 4.212676 9.914971 10.475479 4.277639 3.818595 2.478842 1.421816 4.266104 2.804968 2.459920 3.801851 4.635377 4.634574 0.000000 3.674559 3.729927 8.755042 9.166296 2.878860 4.984593 2.853192 2.438513 5.116379 2.429608 1.423994 4.315525 5.843900 5.843429 1.399507 0.000000 6.504273 2.464278 5.039884 5.699311 2.441081 7.234720 4.279830 5.139582 6.515348 2.866803 2.512302 5.188635 8.201694 8.189600 4.970979 3.837923 0.000000 5.707254 2.909822 6.301919 6.663575 1.276784 6.694799 3.849233 4.322082 6.279524 2.532683 1.482372 5.074962 7.630554 7.629680 3.815336 2.526715 1.493109 0.000000 7.984790 3.794828 3.778209 4.213497 2.995514 8.716126 5.761705 6.614383 7.951990 4.351594 3.907240 6.608858 9.677047 9.648742 6.355169 5.125839 1.487778 2.609642 0.000000 6.090413 1.390871 5.351313 6.438601 3.652081 6.551772 3.672857 4.822907 5.610877 2.404282 2.787567 4.250650 7.526502 7.525222 5.045248 4.210384 1.379333 2.470067 2.474036 0.000000 8.837471 4.307903 2.519891 3.646596 4.319106 9.407791 6.504008 7.509410 8.485634 5.156377 4.981214 7.132331 10.450300 10.248549 7.417129 6.273354 2.524758 3.839522 1.434011 2.952978 0.000000 10.199906 5.678313 1.419290 2.324127 5.222801 10.794153 7.880767 8.858330 9.867785 6.518305 6.247627 8.512325 11.816173 11.638515 8.689738 7.481784 3.782528 4.986050 2.418866 4.307333 1.392453 0.000000 8.742074 4.942127 4.187782 3.764633 2.931569 9.615660 6.683934 7.358298 8.980837 5.277900 4.547073 7.667381 10.476509 10.607531 6.876444 5.543519 2.532680 3.101027 1.422998 3.706658 2.468177 2.782186 0.000000 10.790738 6.490818 2.324602 1.416754 5.186917 11.518886 8.566354 9.415615 10.699945 7.159875 6.659250 9.344504 12.464260 12.431789 9.068902 7.766961 4.298586 5.256412 2.811249 5.107944 2.453697 1.410348 2.404020 0.000000 10.157108 6.214641 3.646631 2.528172 4.211849 11.012526 8.070693 8.772510 10.331777 6.659103 5.957172 9.001765 11.877280 11.989665 8.277900 6.929855 3.845211 4.500301 2.485006 4.900403 2.880293 2.447945 1.419372 1.396353 0.000000 12.509042 7.943216 1.487702 1.488227 7.307969 13.079663 10.182258 11.169534 12.108228 8.829152 8.541510 10.756999 14.106745 13.893058 10.974349 9.736342 6.089525 7.234114 4.680036 6.582168 3.679660 2.314846 4.659863 2.313743 3.684886 0.000000 3.512418 4.898194 11.275275 12.681979 8.332357 2.219315 3.458953 3.940517 1.096458 4.678479 5.938887 2.141790 2.868497 2.868987 5.361983 6.194438 7.299292 7.210865 8.688173 6.268435 9.101401 10.466845 9.779162 11.373625 11.093793 12.652123 0.000000 3.962622 2.526183 8.814268 10.215762 6.423477 3.538482 2.203633 3.463207 2.140634 2.783199 4.196763 1.093439 4.483597 4.484397 4.676385 4.952467 4.987658 5.192933 6.302087 3.842358 6.647575 8.000271 7.458830 8.926243 8.720223 10.178097 2.487947 0.000000 3.416180 6.783264 13.425800 14.546101 9.422171 2.188599 4.778169 4.488487 2.810224 6.145638 7.084648 4.043168 1.105284 2.827250 5.676132 6.851445 8.948560 8.502722 10.409388 8.150182 11.088638 12.456556 11.278501 13.175585 12.661847 14.719159 2.708917 4.772355 0.000000 2.620885 6.969872 13.601514 14.503230 8.821132 2.182606 4.684630 3.884842 3.482673 6.013968 6.632383 4.492446 1.103847 2.783728 4.741955 6.056034 8.821305 8.092305 10.301742 8.274523 11.155038 12.515578 11.019212 13.097836 12.433311 14.822824 3.885593 5.458545 1.794326 0.000000 2.707976 5.845001 12.470331 13.361645 8.082800 2.190908 3.854611 3.483140 2.767347 5.083249 5.862000 3.525666 1.102916 3.514648 4.511992 5.589597 7.781402 7.237963 9.228148 7.126514 10.059605 11.394414 9.954003 11.974449 11.340922 13.675355 3.185515 4.342180 1.792452 1.793592 0.000000 2.711638 5.850396 11.951117 13.254274 8.095298 2.191035 3.855075 3.485559 2.764701 5.083740 5.863849 3.524271 3.514784 1.102908 4.515030 5.592558 7.760329 7.238381 9.178058 7.123704 9.699103 11.078145 10.189027 11.917197 11.541834 13.296832 3.181338 4.340363 3.839657 3.789775 4.357007 0.000000 2.616932 6.969028 13.320817 14.439901 8.820376 2.182265 4.680633 3.879753 3.482438 6.009312 6.626778 4.490643 2.786597 1.103798 4.735477 6.049717 8.805022 8.085927 10.270005 8.269048 10.961337 12.342973 11.138468 13.061672 12.535285 14.614574 3.887289 5.457419 3.165297 2.558117 3.789813 1.793547 0.000000 3.416012 6.791364 13.141883 14.491243 9.430212 2.188847 4.781570 4.489786 2.814257 6.149380 7.087570 4.048015 2.823962 1.105271 5.676360 6.852862 8.941500 8.505420 10.386782 8.153902 10.897143 12.287434 11.408799 13.148694 12.775443 14.512697 2.713795 4.778413 2.645634 3.155186 3.838909 1.792590 1.794198 0.000000 2.579129 5.305254 10.885742 11.344843 4.961528 4.103178 3.454725 2.169938 4.876075 3.897879 3.459579 4.653859 4.747288 4.745812 1.093272 2.182339 5.962898 4.707111 7.296908 6.120175 8.401244 9.640764 7.709453 9.947978 9.088452 11.901931 5.947734 5.609110 5.827053 4.596111 4.714524 4.717569 4.588790 5.825438 0.000000 4.566153 4.603406 8.895646 9.052361 2.530774 5.960041 3.947123 3.443004 6.189505 3.410605 2.157528 5.409717 6.751890 6.751106 2.180911 1.094327 4.172872 2.700959 5.252048 4.839451 6.489727 7.578287 5.415588 7.687928 6.731691 9.748808 7.273458 6.027046 7.794700 6.851548 6.483991 6.486993 6.844627 7.795448 2.545962 0.000000 6.897782 2.041767 4.848310 6.191751 4.606301 7.177556 4.440837 5.705617 6.069317 3.325059 3.870545 4.726128 8.125180 8.137042 6.062872 5.290201 2.188962 3.496953 2.750790 1.091862 2.742714 4.002427 4.045501 4.973619 5.025179 6.146599 6.571678 4.084014 8.640184 8.956191 7.714504 7.734402 8.963117 8.657158 7.148188 5.930066 0.000000 8.563434 3.945961 2.815442 4.486314 4.838101 8.994313 6.190631 7.298382 7.978214 4.946471 5.030278 6.647485 10.105108 9.750486 7.381892 6.372101 2.768039 4.137772 2.213686 2.733988 1.093511 2.164044 3.469988 3.441604 3.972649 4.205798 8.511979 6.072298 10.669624 10.861979 9.790227 9.155892 10.528222 10.327863 8.403710 6.736658 2.317841 0.000000 8.340370 5.047496 5.277616 4.680370 2.318576 9.327190 6.471694 6.971975 8.838091 5.118259 4.189445 7.581219 10.102268 10.363575 6.341479 4.986297 2.733115 2.783802 2.170728 4.000584 3.450512 3.872888 1.091002 3.395184 2.172142 5.692178 9.704996 7.512011 10.965803 10.563674 9.544460 10.012474 10.808354 11.219111 7.089508 4.726351 4.548158 4.368041 0.000000 10.820322 7.115126 4.500213 2.844434 4.662187 11.752807 8.842883 9.442018 11.151249 7.447529 6.626281 9.843228 12.554420 12.760812 8.833192 7.461663 4.726512 5.167305 3.476941 5.847754 3.972835 3.443898 2.195258 2.176274 1.092598 4.231237 11.948857 9.620022 13.377893 13.056751 11.978810 12.346449 13.249780 13.582698 9.567268 7.133148 6.030397 5.064941 2.519999 0.000000 13.156610 8.470224 2.121379 2.121299 8.121307 13.653877 10.780286 11.831729 12.612871 9.449022 9.253865 11.264647 14.624887 14.518601 11.708372 10.496266 6.756106 7.980042 5.377489 7.121711 4.358329 3.050586 5.360443 3.049788 4.365705 1.103535 13.097498 10.615959 15.191702 15.384959 14.150288 13.961683 15.279223 15.091447 12.664025 10.556876 6.563698 4.816357 6.378234 4.838469 0.000000 13.070152 8.614224 2.121985 2.121166 7.795612 13.669626 10.790424 11.734945 12.730985 9.445812 9.108307 11.392485 14.766673 14.394482 11.495379 10.249684 6.735373 7.797007 5.347677 7.278292 4.333054 3.037362 5.325211 3.035004 4.336053 1.103932 13.286765 10.840088 15.391581 15.457490 14.392601 13.734609 15.097078 15.027580 12.392294 10.213580 6.895533 4.774871 6.331919 4.805576 1.840357 0.000000 C21H16O5 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 0 0 0 332.22169999999977 AuxInfo=1/0/N:13,14,23,16,25,15,12,9,21,20,26,19,7,11,17,8,24,22,18,10,6,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OOOOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s6;s2s7;s10;s7s9;s6;s6;s8;s11s15;;s5s11s17;s17;s2s17;s19;s3s21;s19;s4s22;s23s24;s3s4;s9;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s21;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7209989 0.0741334 0.0689636 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= 17766 NPrTT= 92400 LenC2= 13626 LenP2D= 42848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1184.02113711659 -1184.01654165343 0.004595463159 -1183.83153838766 0.185003265768 -1184.08333337220 -0.251794984534 -1184.35012112241 -0.266787750210 -1184.39761511209 -0.047493989680 -1184.41266007159 -0.015044959502 -1184.41567024959 -0.003010178006 -1184.41661071958 -0.000940469989 -1184.41670411245 -0.000093392870 -1184.41671254433 -0.000008431882 -1184.41689279835 -0.000180254016 -1184.41688944795 0.000003350400 -1184.41689375635 -0.000004308398 -1184.41689364505 0.000000111299 -1184.41689385059 -0.000000205536 -1184.41689386257 -0.000000011982 -1184.41689386351 -0.000000000941 -1184.41689386360 -0.000000000094 -1184.41689386361 -0.000000000010 -1184.41689386 20 1.178830608645e+03 -6.981341964778e+03 2.509224284676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589466. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.19D+03 1.82D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 3.80D+02 3.02D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.98D+00 9.23D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.21D-03 3.53D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 102 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.03D-07 4.29D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 22 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.21D-11 4.62D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.36D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.210 -16.897 233.311 -0.735 0.677 125.173 804.654 -87.441 571.829 -3.208 10.368 204.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4609.100S 2017-10-17T08:44:18.000+02:00 -18.84608 -18.81214 -18.81148 -18.80393 -18.73574 -10.01888 -9.99154 -9.99099 -9.98612 -9.98424 -9.98387 -9.97043 -9.97006 -9.93379 -9.93249 -9.92564 -9.92531 -9.92484 -9.92336 -9.92043 -9.91642 -9.91622 -9.91300 -9.90337 -9.90095 -9.90092 -1.03024 -1.02891 -0.98011 -0.94590 -0.93063 -0.80249 -0.79252 -0.76623 -0.75068 -0.73097 -0.70430 -0.69112 -0.68586 -0.66402 -0.63852 -0.62696 -0.60997 -0.59496 -0.57808 -0.56765 -0.55835 -0.54873 -0.52277 -0.49191 -0.48761 -0.47656 -0.46300 -0.46198 -0.45693 -0.45464 -0.44360 -0.42536 -0.42149 -0.41375 -0.40859 -0.40188 -0.39877 -0.38985 -0.37938 -0.37485 -0.36419 -0.36314 -0.36007 -0.35640 -0.35463 -0.35293 -0.35008 -0.34422 -0.33642 -0.32673 -0.32625 -0.31837 -0.31614 -0.31342 -0.30730 -0.29921 -0.28512 -0.28300 -0.27271 -0.24408 -0.22407 -0.21104 -0.19545 -0.19482 -0.17966 -0.09406 -0.06862 -0.06354 -0.03540 -0.02466 0.00186 0.02534 0.02678 0.04746 0.04882 0.05293 0.07068 0.08074 0.09553 0.10139 0.10223 0.10751 0.11232 0.11629 0.12200 0.12848 0.13202 0.13509 0.14839 0.14997 0.15184 0.15797 0.16253 0.16368 0.16976 0.17325 0.17722 0.18200 0.18658 0.18700 0.19302 0.19670 0.20396 0.20668 0.21386 0.22076 0.22887 0.23003 0.23598 0.23866 0.24351 0.24464 0.24682 0.24968 0.26769 0.27313 0.27579 0.27806 0.28623 0.28919 0.29850 0.30265 0.30603 0.31580 0.32210 0.32645 0.32806 0.33190 0.33368 0.34195 0.34650 0.34955 0.35580 0.36097 0.36369 0.36635 0.36958 0.37021 0.37767 0.37877 0.38590 0.38914 0.39257 0.40310 0.40581 0.40927 0.41029 0.41500 0.41960 0.42471 0.43022 0.43601 0.43989 0.45089 0.45815 0.46209 0.47592 0.49944 0.51101 0.51691 0.52255 0.53039 0.53824 0.54610 0.54964 0.55995 0.56166 0.56657 0.57737 0.59118 0.61031 0.62000 0.62371 0.63269 0.63774 0.64386 0.66322 0.67651 0.70027 0.71875 0.72774 0.74468 0.75634 0.76628 0.79289 0.79776 0.80050 0.81254 0.82632 0.83312 0.83494 0.85549 0.86105 0.87358 0.89252 0.90652 0.91686 0.92244 0.94225 0.94456 0.94983 0.95332 0.97329 0.98188 0.99861 1.00434 1.01556 1.02661 1.03765 1.04055 1.04962 1.07669 1.08274 1.08610 1.09330 1.10420 1.12474 1.12605 1.14342 1.14762 1.15878 1.18914 1.19111 1.20283 1.22635 1.22773 1.24287 1.25853 1.25960 1.27897 1.32463 1.33313 1.42322 1.43923 1.46476 1.69685 1.74309 1.74879 1.75240 1.81748 22.25009 22.37685 22.45298 22.46921 22.49030 22.52758 22.55678 22.55881 22.57457 22.58372 22.61140 22.61420 22.63374 22.63905 22.69635 22.69992 22.70914 22.73410 22.73574 22.77927 22.79164 41.50971 41.52935 41.54072 41.56774 41.57522 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 40 41 42 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.285959 -0.243422 -0.272408 -0.262438 -0.247242 0.202584 0.228229 0.145626 -0.211577 0.098815 0.187335 -0.320893 -0.683717 -0.683775 -0.403086 -0.383138 0.175875 0.016776 0.393396 -0.331524 -0.527375 0.194085 -0.369632 0.168504 -0.349062 -0.202436 0.238230 0.268588 0.208654 0.237490 0.238929 0.238864 0.237752 0.208630 0.258761 0.286617 0.273165 0.259157 0.285571 0.251939 0.236712 0.237399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.285959 -0.243422 -0.272408 -0.262438 -0.247242 0.202584 0.228229 0.145626 0.026653 0.098815 0.187335 -0.052305 0.001356 0.001471 -0.144325 -0.096520 0.175875 0.016776 0.393396 -0.058359 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