Gaussian 09 GINC-KIMIK2028 CBGUSER 000244295 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.1776999999998 0 1 AuxInfo=1/0/N:20,21,22,23,24,18,19,8,12,11,10,9,15,16,17,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21)(23,24)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:48OOOOOO1O1CCC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s10;s1s6s9;s2s7s9;s3s12;s4s11;s5s15s16;s1;s2;s18;s19;s3;s4;s5;s8;s8;s9;s11;s12;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17810.inp" -scrdir="/scratch/" chk=000244295.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 000244295 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 18 14 19 15 22 16 23 17 24 13 14 9 10 25 26 13 14 27 11 12 16 28 15 29 17 17 20 30 31 21 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3738 1.466 1.3724 1.4657 1.372 1.4492 1.3728 1.4519 1.3817 1.4543 1.2038 1.2055 1.5395 1.5101 1.1119 1.1138 1.5222 1.522 1.1306 1.3961 1.4015 1.4027 1.0916 1.4023 1.0833 1.4159 1.4149 1.5134 1.1051 1.105 1.5133 1.1059 1.1044 1.0964 1.1014 1.0975 1.0968 1.1007 1.0975 1.0983 1.0928 1.0936 1.0966 1.094 1.0946 1.0917 1.096 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 13 14 15 16 17 9 9 9 10 10 25 8 8 8 13 13 14 8 8 11 10 10 16 10 10 15 1 1 6 2 2 7 3 3 12 4 4 11 5 5 15 1 1 1 20 20 30 2 2 2 21 21 32 18 18 18 34 34 35 19 19 19 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 5 5 5 46 46 47 1 2 3 4 5 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 22 23 24 10 25 26 25 26 26 13 14 27 14 27 27 11 12 12 16 28 28 15 29 29 6 9 9 7 9 9 12 17 17 11 17 17 15 16 16 20 30 31 30 31 31 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.7371 118.3464 117.5521 117.4802 114.0263 114.1552 108.2725 109.3597 110.0931 109.0544 105.5508 111.3093 111.9636 108.0448 110.6055 107.3646 107.3268 119.7022 119.2266 121.0677 119.5857 119.5099 120.9013 119.139 120.1111 120.7468 123.1712 107.3472 129.4762 122.7569 107.259 129.9296 125.4428 113.4664 121.0905 124.8535 114.3703 120.7741 117.6433 123.8104 118.327 109.9245 100.5912 108.3481 113.3802 112.7829 111.033 109.9424 100.5176 108.3528 113.4463 112.8868 110.8935 111.4932 111.143 111.7065 107.3622 107.8085 107.0996 111.4056 111.2462 111.7018 107.3664 107.665 107.2292 101.396 110.448 110.4441 111.1226 110.9078 112.0451 101.5897 110.1384 110.3947 111.1872 111.4246 111.6779 110.1715 109.8121 101.7363 111.6568 111.5546 111.479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 19 19 14 14 14 22 22 15 15 15 23 23 16 16 16 24 24 17 17 17 10 10 10 25 25 25 26 26 26 9 9 25 25 26 26 8 8 14 14 27 27 8 8 13 13 27 27 8 8 12 12 8 8 11 11 10 10 28 28 10 10 29 29 3 3 12 12 4 4 11 11 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 18 18 18 14 14 19 19 19 15 15 22 22 22 16 16 23 23 23 17 17 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 9 20 30 31 7 9 21 32 33 12 17 40 41 42 11 17 43 44 45 15 16 46 47 48 13 14 27 13 14 27 13 14 27 11 12 11 12 11 12 1 6 1 6 1 6 2 7 2 7 2 7 16 28 16 28 15 29 15 29 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1.5896 -179.1836 -76.6908 163.4948 46.963 3.5039 -178.9362 -77.237 162.904 46.5604 -5.1544 175.0331 -177.9674 64.1614 -60.3445 -2.4328 177.0456 -178.1886 63.8959 -59.8901 121.5208 -63.9603 -59.865 63.5188 -178.2941 37.7256 -86.6511 155.3714 -85.271 150.3523 32.3747 160.1929 35.8162 -82.1613 73.8109 -106.8566 -164.1868 15.1457 -48.823 130.5095 78.6449 -102.1935 -156.2159 22.9457 -39.4118 139.7498 -159.523 17.8008 75.7091 -106.967 -41.1183 136.2055 179.1408 -1.4993 -0.1791 179.1808 -179.238 1.4024 0.0851 -179.2745 178.8746 -0.5724 -0.4762 -179.9232 -179.0355 0.7636 0.3199 -179.881 -6.8312 178.3415 173.3472 -1.4801 7.3944 -178.1216 -173.1038 1.3802 -171.7077 68.547 -51.0084 -60.0105 -179.7558 60.6888 67.2674 -52.4779 -172.0333 -171.8872 68.3514 -51.4355 -60.2322 -179.9936 60.2195 66.9987 -52.7627 -172.5496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15872 LenP2D= 48467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.93D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00429 0.00544 0.00590 0.00613 0.00657 0.00732 0.00820 0.00967 0.00995 0.01034 0.01534 0.01828 0.01890 0.01936 0.01988 0.02003 0.02021 0.02034 0.02059 0.02063 0.02075 0.02096 0.02135 0.02633 0.03936 0.04089 0.04288 0.05005 0.05094 0.05120 0.05238 0.05557 0.05602 0.05636 0.05683 0.05700 0.05831 0.05860 0.06634 0.09696 0.09878 0.09926 0.10031 0.10583 0.10587 0.10645 0.11597 0.11643 0.13127 0.13748 0.13763 0.15331 0.15923 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16009 0.16048 0.16081 0.16769 0.18010 0.19762 0.21400 0.22078 0.22759 0.23223 0.23473 0.23831 0.24738 0.24903 0.24972 0.24992 0.24999 0.24999 0.25016 0.25051 0.25083 0.26256 0.27913 0.28677 0.29272 0.30238 0.30513 0.30693 0.30959 0.31048 0.32144 0.32203 0.32437 0.33048 0.33122 0.33156 0.33189 0.33532 0.33611 0.33872 0.33932 0.33961 0.34042 0.34057 0.34074 0.34173 0.34261 0.34313 0.34373 0.34452 0.34569 0.34675 0.34824 0.35755 0.35954 0.36208 0.36697 0.38216 0.38594 0.39048 0.41012 0.42137 0.44722 0.45235 0.45733 0.46601 0.48557 0.49560 0.49771 0.50585 0.50773 0.90542 1.02050 RFO step: Lambda=-3.77916557D-07. 1 2 3 0.00168685 0.00000133 0.00000000 0.00000083 0.00000039 0.00000039 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 R47 R48 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 A80 A81 A82 A83 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 2.63771 2.83167 2.62392 2.83009 2.65301 2.76239 2.65687 2.77016 2.65073 2.79214 2.35864 2.36632 2.96495 2.88216 2.08607 2.08883 2.89675 2.89402 2.09092 2.66953 2.67315 2.67178 2.06453 2.67899 2.06815 2.69024 2.69293 2.89264 2.08258 2.08670 2.89321 2.08104 2.08595 2.09002 2.08375 2.08577 2.08982 2.08408 2.08580 2.07894 2.09612 2.09358 2.07911 2.09162 2.09178 2.09245 2.08579 2.08045 2.02634 2.04134 2.04321 2.04535 2.02745 2.02263 1.86390 1.86658 1.90308 1.92258 1.87947 1.94091 1.97836 1.88515 1.92791 1.86293 1.86264 2.10920 2.08426 2.08971 2.09426 2.07067 2.11822 2.10059 2.07763 2.10494 2.16436 1.90594 2.21224 2.16018 1.91168 2.21084 2.16555 2.01502 2.10262 2.15845 2.01243 2.11227 2.06900 2.14446 2.06685 1.93301 1.80640 1.88977 1.95694 1.94572 1.92622 1.93167 1.80514 1.89096 1.95968 1.94685 1.92353 1.91413 1.93213 1.93704 1.88808 1.88926 1.90202 1.91404 1.93418 1.93621 1.88783 1.88789 1.90245 1.83303 1.94781 1.94622 1.91313 1.91440 1.90790 1.83315 1.94021 1.94508 1.91619 1.91915 1.90894 1.92695 1.93423 1.83269 1.92396 1.91691 1.92731 0.02247 -3.08264 -1.48821 2.69461 0.65013 0.06432 -3.10891 -1.52278 2.65820 0.61689 -0.04361 3.10091 -3.12224 1.08938 -1.04998 0.02605 -3.10756 3.13350 1.06216 -1.07229 2.09141 -1.13301 -1.04796 1.08889 -3.11310 0.70445 -1.48008 2.74312 -1.41931 2.67935 0.61936 2.85556 0.67102 -1.38897 1.37411 -1.77310 -2.80633 0.32964 -0.74737 2.38860 1.28148 -1.82236 -2.78920 0.39014 -0.77071 2.40863 -2.97352 0.13528 1.11817 -2.05622 -0.90051 2.20828 3.13478 -0.01651 -0.00117 3.13072 3.13786 0.00439 -0.00929 3.14042 -3.12505 0.00811 0.02650 -3.12351 -3.12555 0.01297 0.00779 -3.13687 -0.08794 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0.00018 -0.00008 -0.00007 -0.00012 0.00017 0.00012 -0.00001 -0.00013 -0.00017 -0.00002 0.00021 0.00007 0.00004 -0.00011 0.00001 -0.00009 0.00001 0.00006 0.00012 -0.00029 -0.00029 0.00100 0.00107 0.00118 -0.00103 -0.00091 0.00308 0.00323 0.00347 0.00088 0.00079 -0.00058 -0.00070 -0.00055 0.00105 0.00061 -0.00106 -0.00115 -0.00107 0.00002 0.00014 -0.00055 -0.00061 -0.00052 0.00009 0.00021 0.00025 0.00014 0.00027 0.00031 0.00007 0.00020 0.00023 0.00058 0.00056 0.00047 0.00046 0.00064 0.00062 0.00032 0.00034 0.00016 0.00017 0.00026 0.00028 -0.00054 -0.00042 -0.00045 -0.00032 -0.00061 -0.00049 -0.00005 -0.00053 -0.00004 -0.00051 0.00003 -0.00011 0.00001 -0.00013 -0.00043 0.00004 0.00005 0.00052 -0.00008 0.00001 0.00006 0.00015 0.00019 0.00008 0.00010 -0.00001 0.00030 0.00042 -0.00014 -0.00002 0.00032 0.00035 0.00014 0.00037 0.00040 0.00019 0.00007 0.00010 -0.00011 0.00044 0.00046 0.00013 0.00035 0.00037 0.00004 0.00002 0.00005 -0.00029 0.00046 -0.00013 0.00015 0.00002 -0.00014 -0.00007 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0.00023 0.00005 0.00006 -0.00013 0.00002 -0.00011 0.00001 0.00007 0.00013 -0.00027 -0.00024 0.00093 0.00103 0.00113 -0.00120 -0.00128 0.00297 0.00315 0.00341 0.00088 0.00082 -0.00069 -0.00081 -0.00066 0.00118 0.00050 -0.00121 -0.00129 -0.00123 -0.00014 0.00002 -0.00057 -0.00063 -0.00053 0.00038 0.00059 0.00056 0.00044 0.00065 0.00062 0.00032 0.00053 0.00050 0.00052 0.00058 0.00043 0.00049 0.00060 0.00066 0.00011 0.00015 -0.00012 -0.00008 0.00002 0.00005 -0.00075 -0.00084 -0.00061 -0.00069 -0.00078 -0.00086 0.00002 -0.00057 -0.00003 -0.00062 -0.00009 -0.00017 -0.00003 -0.00012 -0.00061 0.00011 0.00000 0.00072 -0.00006 0.00001 0.00003 0.00010 0.00028 0.00013 0.00022 0.00007 0.00038 0.00053 -0.00029 -0.00013 0.00033 0.00037 0.00014 0.00034 0.00039 0.00016 0.00005 0.00010 -0.00014 0.00047 0.00049 0.00014 0.00033 0.00035 0.00001 0.00000 0.00003 -0.00032 2.63817 2.83154 2.62406 2.83010 2.65287 2.76232 2.65675 2.77006 2.65066 2.79208 2.35856 2.36628 2.96494 2.88194 2.08615 2.08882 2.89670 2.89407 2.09114 2.66946 2.67298 2.67166 2.06451 2.67875 2.06810 2.69017 2.69280 2.89264 2.08267 2.08668 2.89321 2.08113 2.08593 2.08996 2.08363 2.08570 2.08974 2.08396 2.08572 2.07892 2.09602 2.09348 2.07907 2.09155 2.09168 2.09234 2.08569 2.08037 2.02641 2.04135 2.04293 2.04525 2.02735 2.02255 1.86386 1.86656 1.90310 1.92259 1.87960 1.94093 1.97822 1.88515 1.92782 1.86307 1.86273 2.10918 2.08418 2.08982 2.09425 2.07079 2.11810 2.10049 2.07777 2.10490 2.16414 1.90594 2.21246 2.16002 1.91188 2.21078 2.16552 2.01501 2.10265 2.15853 2.01247 2.11215 2.06895 2.14444 2.06693 1.93327 1.80637 1.88985 1.95677 1.94571 1.92611 1.93210 1.80493 1.89104 1.95945 1.94694 1.92336 1.91380 1.93221 1.93712 1.88818 1.88923 1.90212 1.91362 1.93431 1.93622 1.88796 1.88784 1.90264 1.83292 1.94772 1.94611 1.91332 1.91454 1.90790 1.83300 1.94001 1.94509 1.91641 1.91920 1.90899 1.92682 1.93425 1.83257 1.92398 1.91698 1.92744 0.02221 -3.08288 -1.48728 2.69563 0.65126 0.06313 -3.11019 -1.51981 2.66136 0.62030 -0.04273 3.10173 -3.12293 1.08857 -1.05064 0.02723 -3.10706 3.13229 1.06087 -1.07351 2.09127 -1.13299 -1.04853 1.08826 -3.11363 0.70483 -1.47949 2.74368 -1.41887 2.68000 0.61998 2.85588 0.67156 -1.38846 1.37463 -1.77252 -2.80590 0.33013 -0.74677 2.38926 1.28160 -1.82221 -2.78933 0.39005 -0.77069 2.40869 -2.97427 0.13444 1.11756 -2.05692 -0.90129 2.20742 3.13480 -0.01708 -0.00121 3.13010 3.13777 0.00421 -0.00932 3.14030 -3.12566 0.00823 0.02650 -3.12279 -3.12561 0.01298 0.00782 -3.13677 -0.08766 3.13288 3.05669 -0.00596 0.07088 3.12990 -3.06362 -0.00460 -3.06855 1.13259 -0.98213 -1.06040 3.14074 1.02602 1.10894 -0.97310 -3.08782 -3.05630 1.14391 -0.97229 -1.04904 -3.13201 1.03497 1.11966 -0.96331 -3.07951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000030 0.008022 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.308290e-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 R47 R48 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 18 14 19 15 22 16 23 17 24 13 14 9 10 25 26 13 14 27 11 12 16 28 15 29 17 17 20 30 31 21 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3958 1.4985 1.3885 1.4976 1.4039 1.4618 1.406 1.4659 1.4027 1.4775 1.2481 1.2522 1.569 1.5252 1.1039 1.1054 1.5329 1.5315 1.1065 1.4127 1.4146 1.4138 1.0925 1.4177 1.0944 1.4236 1.425 1.5307 1.1021 1.1042 1.531 1.1012 1.1038 1.106 1.1027 1.1037 1.1059 1.1029 1.1038 1.1001 1.1092 1.1079 1.1002 1.1068 1.1069 1.1073 1.1038 1.1009 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A80 A81 A82 A83 13 14 15 16 17 9 9 9 10 10 25 8 8 8 13 13 14 8 8 11 10 10 16 10 10 15 1 1 6 2 2 7 3 3 12 4 4 11 5 5 15 1 1 1 20 20 30 2 2 2 21 21 32 18 18 18 34 34 35 19 19 19 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 5 5 5 46 46 47 1 2 3 4 5 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 22 23 24 10 25 26 25 26 26 13 14 27 14 27 27 11 12 12 16 28 28 15 29 29 6 9 9 7 9 9 12 17 17 11 17 17 15 16 16 20 30 31 30 31 31 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.1009 116.9604 117.0671 117.1902 116.1645 115.8879 106.7935 106.9469 109.0387 110.1557 107.686 111.2058 113.3519 108.0109 110.4609 106.7383 106.7217 120.8484 119.4192 119.7316 119.9923 118.6404 121.3649 120.355 119.0391 120.6042 124.0087 109.202 126.752 123.7689 109.5311 126.672 124.0769 115.4519 120.471 123.6703 115.3039 121.0242 118.5452 122.8683 118.4216 110.7532 103.4993 108.2759 112.1245 111.4818 110.3641 110.6767 103.427 108.3438 112.2814 111.5462 110.2103 109.6715 110.7026 110.9842 108.1793 108.2464 108.978 109.6664 110.8204 110.9366 108.1647 108.1681 109.0021 105.0248 111.6013 111.5105 109.6141 109.6872 109.3145 105.0318 111.1659 111.4448 109.7895 109.9589 109.3739 110.4061 110.8232 105.0053 110.2348 109.8308 110.4266 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 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 18 18 13 13 13 19 19 14 14 14 22 22 15 15 15 23 23 16 16 16 24 24 17 17 17 10 10 10 25 25 25 26 26 26 9 9 25 25 26 26 8 8 14 14 27 27 8 8 13 13 27 27 8 8 12 12 8 8 11 11 10 10 28 28 10 10 29 29 3 3 12 12 4 4 11 11 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 18 18 18 14 14 19 19 19 15 15 22 22 22 16 16 23 23 23 17 17 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 9 20 30 31 7 9 21 32 33 12 17 40 41 42 11 17 43 44 45 15 16 46 47 48 13 14 27 13 14 27 13 14 27 11 12 11 12 11 12 1 6 1 6 1 6 2 7 2 7 2 7 16 28 16 28 15 29 15 29 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 1.2875 -176.622 -85.2682 154.3896 37.2496 3.6854 -178.1276 -87.249 152.3037 35.3452 -2.4987 177.6691 -178.8912 62.4169 -60.1595 1.4925 -178.0499 179.5361 60.8574 -61.4375 119.8291 -64.9166 -60.0437 62.3887 -178.3676 40.3622 -84.8022 157.1691 -81.3202 153.5154 35.4866 163.6113 38.4469 -79.5819 78.7307 -101.5913 -160.7911 18.8868 -42.8212 136.8568 73.4236 -104.4135 -159.8096 22.3532 -44.1583 138.0046 -170.37 7.7509 64.0662 -117.8129 -51.5955 126.5254 179.6097 -0.9459 -0.0673 179.3772 179.7859 0.2513 -0.5325 179.9329 -179.0525 0.4648 1.5185 -178.9642 -179.0809 0.7433 0.4464 -179.7294 -5.0387 179.4931 175.1226 -0.3456 4.0396 179.2995 -175.516 -0.2562 -175.8339 64.8713 -56.2799 -60.7763 179.9289 58.7777 63.5347 -55.7601 -176.9113 -175.1399 65.5132 -55.7162 -60.1245 -179.4714 59.2992 64.1514 -55.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 316.1776999999998 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5.172655 2.851891 4.808840 6.853313 2.779832 5.134069 4.113940 3.809745 9.005273 5.245829 10.035206 1.109217 7.563200 5.557718 4.581036 5.925236 6.018717 6.186895 2.325996 3.266210 3.499247 9.355301 8.983036 5.418132 5.902378 5.791456 11.020562 9.879344 10.185098 1.805520 0.000000 5.129534 8.307717 2.133512 6.357291 4.643356 6.218705 7.620545 4.964665 6.004552 4.196828 5.152591 2.851901 5.689353 7.287992 2.761739 5.099518 4.078227 5.223573 9.643314 6.718146 10.491086 1.107876 7.507949 5.836618 4.467944 5.710877 6.431097 6.171356 2.354162 4.662731 5.040640 10.166029 9.584105 7.036513 7.353461 7.120140 11.501780 10.150901 10.661455 1.805233 1.808496 0.000000 8.235685 7.285128 6.828066 2.048399 4.663186 6.681859 5.322441 6.337861 6.834951 5.344810 3.936728 6.096767 7.112289 6.268643 5.726380 3.328726 4.439632 8.891626 7.347419 9.887516 8.091622 8.142296 1.100217 4.527804 7.298845 6.168381 7.877665 3.643398 7.179878 9.504844 8.204467 8.068421 6.397517 10.529965 9.470300 10.603660 8.440462 7.592031 9.038477 8.869556 8.420231 8.358662 0.000000 7.335743 6.377748 6.365120 2.132053 4.734364 6.140427 4.175941 4.978383 5.677923 4.184492 2.848137 5.141087 6.267500 5.190878 5.103949 2.768064 4.084728 8.228163 6.609836 9.301299 7.166135 7.507052 1.106836 5.111232 5.910893 4.618810 6.637525 2.365884 6.159703 8.769490 7.722414 7.487600 5.807619 10.067976 8.974022 9.874213 7.658090 6.507286 8.024717 8.361080 7.779662 7.512002 1.805587 0.000000 6.720947 5.493789 6.399815 2.135567 4.802277 5.058732 3.649397 4.978591 5.213500 4.192496 2.840009 5.167095 5.498819 4.534383 5.134734 2.776472 4.111380 7.455932 5.592042 8.343090 6.433223 7.555924 1.106921 4.762240 6.023467 4.876010 6.255132 2.314853 6.188722 8.166793 6.856049 6.305258 4.678288 9.057969 7.861091 9.009375 6.855382 6.021302 7.350194 8.412776 7.618661 7.776450 1.807532 1.806440 0.000000 6.756282 8.208136 3.614085 3.608804 2.133088 5.650669 7.252958 6.585967 7.002670 5.150279 4.661027 4.672627 6.271510 7.352669 3.514664 3.505753 2.741933 6.532737 8.914985 7.626087 10.181248 4.916749 4.905768 1.107279 7.098324 7.226260 8.017442 5.449402 5.469136 6.864115 5.514054 9.253681 8.309247 7.777433 7.554074 8.598599 10.826299 10.032283 10.817121 5.195114 5.120114 5.734565 5.183447 5.725736 5.096126 0.000000 7.492838 8.169273 4.565648 2.336700 2.135617 6.151528 6.799531 6.623000 7.148005 5.181222 4.253148 5.099111 6.748772 7.205145 4.055184 2.924120 2.763632 7.586896 8.673163 8.692121 9.812356 6.000731 3.518324 1.103753 7.312694 7.007823 8.230642 4.810580 6.092699 8.018241 6.643482 9.146393 7.909261 9.014277 8.490821 9.606926 10.363662 9.539525 10.579182 6.419537 6.329407 6.593820 3.556769 4.394995 3.925454 1.813768 0.000000 8.265400 9.598843 4.265230 3.832931 2.058509 7.267082 8.320056 7.641062 8.304996 6.126904 5.479201 5.642787 7.780753 8.610653 4.321082 4.108042 3.325942 8.152074 10.248879 9.335854 11.411180 5.652130 5.154847 1.100926 8.135337 8.125573 9.332637 6.232859 6.484334 8.382503 7.182242 10.692564 9.559699 9.503777 9.305981 10.271351 12.027339 11.135474 12.109939 5.764932 6.157263 6.333360 5.169648 5.887387 5.673388 1.806987 1.810664 0.000000 0.2823888 0.1583089 0.1165255 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= 277 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15753 LenP2D= 47929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.23D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1186.77091019058 -1186.74470372697 0.026206463614 -1187.06385545226 -0.319151725290 -1187.08655496782 -0.022699515567 -1187.23095021055 -0.144395242726 -1187.23648481615 -0.005534605601 -1187.23691189340 -0.000427077247 -1187.23709025654 -0.000178363146 -1187.23710182958 -0.000011573041 -1187.23701574945 0.000086080138 -1187.23701546187 0.000000287575 -1187.23701635430 -0.000000892428 -1187.23701652008 -0.000000165780 -1187.23701656529 -0.000000045205 -1187.23701656987 -0.000000004580 -1187.23701656995 -0.000000000089 -1187.23701656993 0.000000000020 -1187.23701657001 -0.000000000075 -1187.23701657 18 1.183050587888e+03 -7.229501315032e+03 2.633786076183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93310877e+00 -1.78928557e-01 -2.11459565e-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 43 44 45 46 47 48 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002159200 -0.003893824 -0.019625994 0.011218490 -0.015636045 0.000388532 -0.009169664 -0.009915395 0.002408017 -0.009118518 0.008041263 0.006506388 -0.004002977 0.000211757 -0.005076597 -0.015626934 0.018714193 0.065987702 -0.046887247 0.052411132 0.004232725 -0.006018487 -0.000693161 -0.017094609 0.010837970 0.003918646 -0.012909186 0.005228719 -0.000653763 -0.009531238 -0.001327308 0.009390531 0.004790526 -0.000281682 -0.001305970 0.000720362 0.016511199 -0.007110609 -0.054693715 0.038194383 -0.047578998 -0.006868479 -0.002865736 0.010083189 0.005131910 -0.000256080 -0.013961578 -0.002974226 0.009525006 -0.000009564 -0.012695925 -0.005303427 -0.007779496 -0.004773654 0.006757077 -0.002959112 0.008082106 0.007054579 0.002147833 0.009214583 -0.001703680 0.009295750 -0.006798713 -0.012896109 -0.001246596 0.008463220 -0.010632902 -0.001251276 0.005913568 -0.013699036 0.002378488 0.000790220 -0.000701864 0.001555034 0.005041268 0.003238301 -0.002435813 0.003425229 -0.010182376 0.004673589 0.011454587 0.000130265 -0.000523383 -0.000783443 0.003522573 -0.004767342 -0.004534655 -0.000303194 -0.003537526 0.006795956 0.000814754 -0.002319353 0.001515942 -0.000712926 0.007763284 0.001733723 0.001549521 0.002586344 0.000503431 -0.000850720 -0.005701594 0.002322977 -0.001838029 0.000753556 0.000690997 0.002351372 -0.001348602 -0.004737904 0.003094194 0.003831121 0.003282761 -0.002031559 0.000158205 0.001042649 0.003964183 -0.003371116 -0.001501561 0.002874648 -0.006491462 -0.004780536 0.008862756 -0.005542951 -0.001085829 0.002145457 -0.000931218 -0.008964777 0.003307345 0.007904767 0.001235699 0.002705456 0.006215755 -0.004987057 0.007270059 0.002493448 0.001810278 0.005003681 -0.005658211 0.006409198 0.000620297 0.002651205 0.005115137 -0.002531033 -0.000555132 0.009408407 0.065987702 0.012386256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.25824980609 -1187.25849338305 -0.000243576968 -1187.25849030264 0.000003080419 -1187.25859783815 -0.000107535519 -1187.25859531175 0.000002526408 -1187.25859871837 -0.000003406624 -1187.25859872238 -0.000000004005 -1187.25859874713 -0.000000024756 -1187.25859874812 -0.000000000990 -1187.25859874837 -0.000000000249 -1187.25859874836 0.000000000014 -1187.25859874832 0.000000000034 -1187.25859875 12 1.181719105900e+03 -7.157856870991e+03 2.598806949452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810769 -18.808774 -18.783090 -18.781045 -18.769476 -18.763857 -18.757252 -10.038082 -10.034768 -9.960947 -9.960038 -9.953094 -9.952408 -9.943819 -9.941683 -9.941497 -9.940407 -9.918584 -9.911983 -9.907096 -9.898909 -9.896520 -9.891399 -9.884717 -1.016188 -1.008622 -0.963172 -0.957130 -0.937650 -0.934028 -0.927500 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5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13241 0.85926 0.94983 0.90988 1.25088 0.97937 1.18151 0.47379 0.15100 0.38661 1.13241 0.85926 0.95171 0.90007 1.08243 1.14107 1.19089 0.25844 0.34607 0.39622 1.13234 0.85933 0.94777 0.90118 1.22132 0.96940 1.23517 0.40186 0.16413 0.40754 1.13232 0.85937 0.94287 0.90736 1.21687 0.97028 1.24377 0.40911 0.16280 0.43468 1.13232 0.85941 0.94268 0.90829 1.08847 1.35547 0.98478 0.33515 0.45970 0.19865 1.13254 0.85912 0.97727 0.85705 1.01643 1.29667 1.06289 0.36924 0.43740 0.21020 1.13252 0.85917 0.97386 0.85969 1.17799 1.13401 1.06904 0.36433 0.28203 0.39397 1.17426 0.81413 0.72046 0.71034 0.83479 0.95655 0.88225 0.07254 0.25650 0.17491 1.17427 0.81392 0.72433 0.65416 0.91588 0.84456 0.88928 0.11209 0.08011 0.09303 1.17436 0.81388 0.74966 0.42024 0.85699 0.91027 0.82238 -0.02697 -0.30183 0.02109 1.17425 0.81394 0.73910 0.59745 0.87218 0.94248 0.84326 0.13713 0.21846 0.22030 1.17427 0.81400 0.73990 0.57043 0.87469 0.92069 0.85750 0.19358 0.17972 0.28363 1.17465 0.81386 0.80571 0.24721 0.72133 0.82563 0.88042 0.16863 0.04029 0.05026 1.17465 0.81389 0.80422 0.25960 0.78281 0.90452 0.73912 0.05609 0.07153 0.14244 1.17443 0.81388 0.77020 0.33475 0.87988 0.78311 0.87614 0.06628 -0.06042 0.12367 1.17443 0.81388 0.77039 0.31998 0.88868 0.82637 0.82437 0.03620 -0.09143 0.15742 1.17431 0.81393 0.75545 0.37856 0.78446 0.92080 0.86156 0.03877 0.09795 0.13445 1.17445 0.81418 0.75118 0.60704 0.93733 0.77280 0.86167 0.10992 0.10086 0.13119 1.17445 0.81419 0.75179 0.60668 0.94412 0.74453 0.88382 0.14881 0.07071 0.12123 1.17423 0.81439 0.72733 0.67907 0.86686 0.93172 0.92046 0.12522 0.22364 0.20371 1.17423 0.81441 0.72782 0.67476 0.92383 0.89912 0.89569 0.20992 0.17350 0.17086 1.17435 0.81430 0.74800 0.68570 0.93506 0.80294 0.89700 0.18775 0.13292 0.15924 1.17435 0.81430 0.74848 0.68839 0.94191 0.72015 0.97141 0.18848 0.08279 0.20649 1.17438 0.81431 0.74796 0.68831 0.96933 0.97645 0.67913 0.21242 0.19367 0.06315 0.51441 0.25698 0.50934 0.24902 0.50491 0.22075 0.51020 0.19626 0.51553 0.24019 0.51638 0.26695 0.50968 0.24913 0.51570 0.25530 0.51060 0.25508 0.50685 0.27590 0.50796 0.23768 0.50865 0.26582 0.50685 0.27379 0.50852 0.24313 0.50859 0.26377 0.51315 0.24164 0.51256 0.27819 0.51182 0.26767 0.51359 0.24874 0.51172 0.26160 0.51133 0.25854 0.51298 0.27525 0.50976 0.24135 0.51474 0.25901 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 43 44 45 46 47 48 O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.274528 -0.258562 -0.240042 -0.279438 -0.264934 -0.218821 -0.246616 -0.596738 -0.301622 0.559932 -0.558545 -0.608399 0.272013 0.251129 0.238079 0.279704 0.039756 -0.260616 -0.260314 -0.666621 -0.664133 -0.537253 -0.536742 -0.519130 0.228603 0.241643 0.274341 0.293544 0.244282 0.216664 0.241187 0.228992 0.234321 0.217247 0.254361 0.225531 0.219359 0.248356 0.227641 0.245208 0.209248 0.220509 0.237671 0.226674 0.230131 0.211776 0.248896 0.226256 0.00000 1.95712696e+00 -1.70002978e-01 -2.26829221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9745 -0.4321 -0.5765 5.0264 -148.0402 -114.2023 -135.8133 0.9391 -3.8769 5.7362 -15.3549 18.4830 -3.1280 0.9391 -3.8769 5.7362 176.8191 -35.6270 65.5333 30.8158 51.1926 47.1643 -5.5908 -5.6961 28.1415 -12.3207 -7041.7250 -3886.6010 -1105.5892 -462.4203 273.2669 -501.3990 94.6224 278.5235 -17.9585 -1597.7643 -1216.8858 -886.7139 24.3792 189.2539 -156.4225 0 -1187.2585987 4.869E-9 4.433E-5 -11.4160106,13.7416261,-2.3256155,0.6981786,-2.8824138,4.2647219 C01[X(C17H24O7)] 1.957127 -0.170003 -0.2268292 @ 0.000003470 -0.000216197 -0.000023137 0.000043461 -0.000008743 0.000130084 -0.000016969 0.000012301 -0.000029111 0.000032853 0.000005717 0.000027701 0.000009491 -0.000024713 0.000016122 0.000029096 -0.000051496 -0.000043229 0.000027781 -0.000024746 0.000012091 -0.000079037 0.000014238 0.000029175 -0.000047013 -0.000000440 0.000037200 -0.000015892 -0.000026285 0.000023335 -0.000019653 -0.000040387 -0.000014588 -0.000016577 0.000026590 0.000020415 -0.000071644 0.000261193 0.000090702 -0.000082768 -0.000023586 -0.000045445 0.000083231 0.000004311 -0.000035483 -0.000015017 0.000031715 -0.000060433 0.000047334 0.000021867 -0.000003376 0.000026624 0.000077689 0.000011397 -0.000050035 0.000061806 -0.000087734 0.000066643 0.000036278 0.000017112 -0.000009984 0.000040977 -0.000084443 0.000049796 -0.000007242 -0.000019822 0.000022053 0.000014138 -0.000017294 0.000016061 0.000020727 0.000026140 0.000007813 -0.000027343 -0.000008553 0.000003566 0.000007248 0.000014156 0.000058878 -0.000012770 -0.000065393 -0.000001753 -0.000009184 0.000027601 -0.000017014 0.000013927 0.000014846 -0.000001830 -0.000027185 -0.000020696 0.000002813 -0.000011280 -0.000014788 0.000029775 -0.000013662 0.000011059 0.000016005 -0.000014339 0.000023267 -0.000026412 0.000006595 -0.000034459 -0.000017077 -0.000035319 -0.000025571 -0.000019507 -0.000003029 0.000022865 -0.000009253 -0.000043135 0.000030549 0.000027348 -0.000007613 0.000042239 -0.000014873 0.000020588 0.000037040 -0.000008085 0.000021922 0.000008176 -0.000028966 0.000029591 -0.000018777 0.000005032 0.000008047 0.000037242 -0.000005320 -0.000033676 0.000006352 0.000004851 -0.000040433 0.000020490 -0.000041052 -0.000004740 -0.000005445 -0.000025628 0.000018409 -0.000033164 0.000003683 -0.000042603 -0.000013612 0.000023700 -0.000005729 -0.000032804 316.1776999999998 AuxInfo=1/0/N:20,21,22,23,24,18,19,8,12,11,10,9,15,16,17,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21)(23,24)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:48OOOOOO1O1CCC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s10;s1s6s9;s2s7s9;s3s12;s4s11;s5s15s16;s1;s2;s18;s19;s3;s4;s5;s8;s8;s9;s11;s12;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000244295 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:20,21,22,23,24,18,19,8,12,11,10,9,15,16,17,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21)(23,24)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:48OOOOOO1O1CCC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s10;s1s6s9;s2s7s9;s3s12;s4s11;s5s15s16;s1;s2;s18;s19;s3;s4;s5;s8;s8;s9;s11;s12;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18575.inp" -scrdir="/scratch/" chk=000244295-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 000244295 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000065 0.092305 0.024978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.0722496174 288 672 288 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 48 48 48 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 0 0 0 0 0 0 316.1776999999998 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4.233422 2.485921 3.768209 3.828479 3.188561 2.555644 3.377273 1.412658 0.000000 3.508638 5.731290 2.492200 4.224808 3.731398 3.879602 4.835819 2.539020 3.556519 1.414567 2.445130 0.000000 1.395818 2.922292 5.404180 5.806415 6.307414 1.248136 3.513189 2.559570 1.532893 2.952515 3.730571 3.422272 0.000000 3.705928 1.388516 6.923874 5.601051 7.106881 2.886050 1.252202 2.590734 1.531451 3.403903 3.566074 4.609247 2.517213 0.000000 4.602021 6.775716 1.403913 3.697960 2.429551 4.591331 5.733510 3.847988 4.790797 2.457159 2.831606 1.417662 4.458765 5.660466 0.000000 5.486859 6.053322 3.697720 1.405957 2.483541 4.552542 4.428913 3.852174 4.656766 2.447728 1.413845 2.820953 4.701066 4.846645 2.447154 0.000000 5.503786 6.932584 2.390708 2.391686 1.402705 4.907784 5.583092 4.379562 5.261536 2.854493 2.471141 2.466438 5.027056 5.777217 1.423615 1.425040 0.000000 1.498455 5.104651 5.213314 7.283023 6.864710 2.770810 5.965438 4.390967 3.787504 4.483235 5.483709 4.122524 2.456432 4.952712 4.878541 6.076723 5.827976 0.000000 5.457165 1.497617 9.122875 7.211507 9.041323 4.203706 2.780146 5.044691 3.790783 5.783057 5.681466 6.955805 4.295263 2.460972 7.882683 6.785040 7.824342 6.442742 0.000000 2.492786 5.217863 6.683552 8.438283 8.202380 3.319610 6.595774 5.499164 4.540807 5.780603 6.680489 5.592646 3.220687 5.466810 6.344916 7.327199 7.190552 1.530717 6.418456 0.000000 6.430644 2.491201 10.156546 8.119916 10.091360 5.532394 3.346863 5.633635 4.543895 6.586371 6.511988 7.844631 5.387492 3.245006 8.872290 7.717484 8.833140 7.569883 1.531019 7.556082 0.000000 4.994732 8.250720 1.461795 6.099203 4.158653 5.835615 7.661643 5.217873 6.072549 4.281089 5.116112 2.866744 5.506130 7.299793 2.444480 4.890984 3.725271 4.833333 9.549590 6.303212 10.532475 0.000000 7.206250 6.365942 6.105013 1.465905 4.254291 5.763380 4.369690 5.237717 5.766580 4.274810 2.862662 5.111824 6.097590 5.275492 4.897534 2.451352 3.731797 7.935047 6.570855 8.961488 7.330451 7.339773 0.000000 7.274169 8.498070 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9.600468 4.345869 3.768544 5.797624 4.401429 6.492325 6.446275 7.552228 4.591064 3.271777 8.442673 7.471819 8.423043 6.459059 1.101240 6.186174 2.198927 9.990099 7.333157 9.608706 6.532637 5.882898 4.528490 5.841521 7.850428 7.457997 6.565799 0.000000 5.795955 2.121756 8.853163 6.444101 8.463907 4.207698 2.470197 5.094127 4.035636 5.578568 5.216784 6.796507 4.495420 2.576309 7.572921 6.194842 7.324982 6.733236 1.103837 6.852463 2.191754 9.441219 5.699014 8.490752 6.028396 4.995466 4.493322 4.440762 7.304961 7.700722 6.653274 1.808612 0.000000 3.447210 6.246181 6.946812 9.026548 8.538705 4.127063 7.589863 6.452845 5.581985 6.579642 7.448410 6.224685 4.194068 6.497713 6.802482 7.944117 7.660625 2.169356 7.381732 1.105993 8.571178 6.506553 9.651154 8.654740 6.326506 7.479947 5.601761 7.935655 5.794879 2.542083 2.551610 7.075114 7.769579 0.000000 2.794584 4.577685 7.076437 8.193434 8.261375 2.837579 6.115559 5.528832 4.364307 5.816248 6.532132 5.847210 3.032246 5.003803 6.579679 7.201214 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2.181882 7.969869 1.102850 10.276992 6.816092 10.069978 5.946620 4.698618 4.386404 5.159083 7.848118 8.569462 7.980976 3.111269 2.515953 9.019811 7.356204 7.947329 1.788771 0.000000 6.373051 2.724321 10.517513 8.911606 10.709097 5.817991 4.019231 5.850244 4.679509 6.973668 7.104252 8.156426 5.518120 3.643479 9.286866 8.376278 9.402178 7.519555 2.184033 7.385916 1.103756 10.748237 8.219919 11.016624 6.406371 5.583529 4.371623 6.378416 8.317784 8.321013 7.887496 2.553031 3.108414 8.413845 6.740257 7.193815 1.789542 1.796455 0.000000 5.931168 9.290376 2.044729 6.824124 4.560189 6.753323 8.727556 6.317968 7.146185 5.351316 6.101821 3.941088 6.499966 8.368143 3.322657 5.721806 4.434747 5.581057 10.580614 6.974885 11.599063 1.100129 8.144002 5.469623 5.958412 7.161782 7.661201 7.182206 3.639693 5.003634 5.170002 10.983596 10.456535 7.027988 7.627137 7.543219 12.566613 11.361753 11.814690 0.000000 4.143548 7.665371 2.135664 6.404403 4.725015 5.147561 7.376695 4.955092 5.560959 4.200709 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7.592031 9.038476 8.869555 8.420230 8.358661 0.000000 7.335743 6.377748 6.365120 2.132053 4.734364 6.140427 4.175940 4.978383 5.677923 4.184492 2.848137 5.141086 6.267500 5.190878 5.103949 2.768064 4.084728 8.228163 6.609836 9.301299 7.166135 7.507052 1.106837 5.111232 5.910893 4.618810 6.637525 2.365884 6.159703 8.769490 7.722414 7.487600 5.807619 10.067977 8.974022 9.874214 7.658091 6.507287 8.024717 8.361080 7.779661 7.512001 1.805587 0.000000 6.720948 5.493790 6.399815 2.135566 4.802277 5.058732 3.649397 4.978592 5.213501 4.192497 2.840010 5.167095 5.498820 4.534384 5.134734 2.776472 4.111381 7.455932 5.592042 8.343091 6.433223 7.555925 1.106921 4.762240 6.023468 4.876010 6.255133 2.314854 6.188723 8.166793 6.856050 6.305259 4.678289 9.057969 7.861092 9.009376 6.855383 6.021303 7.350194 8.412776 7.618661 7.776450 1.807531 1.806440 0.000000 6.756282 8.208136 3.614085 3.608805 2.133088 5.650669 7.252959 6.585968 7.002670 5.150279 4.661026 4.672627 6.271511 7.352669 3.514664 3.505754 2.741933 6.532737 8.914985 7.626087 10.181247 4.916749 4.905769 1.107279 7.098325 7.226260 8.017442 5.449402 5.469136 6.864115 5.514054 9.253681 8.309247 7.777434 7.554075 8.598600 10.826299 10.032283 10.817121 5.195113 5.120114 5.734565 5.183447 5.725736 5.096126 0.000000 7.492839 8.169273 4.565649 2.336701 2.135617 6.151528 6.799531 6.623001 7.148005 5.181223 4.253148 5.099111 6.748772 7.205145 4.055185 2.924120 2.763632 7.586897 8.673163 8.692121 9.812356 6.000732 3.518324 1.103753 7.312695 7.007824 8.230643 4.810580 6.092700 8.018242 6.643483 9.146392 7.909261 9.014278 8.490822 9.606927 10.363663 9.539525 10.579183 6.419538 6.329407 6.593820 3.556769 4.394995 3.925454 1.813768 0.000000 8.265400 9.598843 4.265230 3.832931 2.058509 7.267082 8.320056 7.641063 8.304996 6.126905 5.479201 5.642787 7.780754 8.610653 4.321082 4.108043 3.325942 8.152074 10.248879 9.335854 11.411180 5.652131 5.154847 1.100926 8.135338 8.125573 9.332637 6.232859 6.484334 8.382504 7.182242 10.692564 9.559699 9.503778 9.305982 10.271351 12.027340 11.135474 12.109939 5.764932 6.157264 6.333360 5.169648 5.887387 5.673388 1.806987 1.810664 0.000000 C17H24O7 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 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:20,21,22,23,24,18,19,8,12,11,10,9,15,16,17,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21)(23,24)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:48OOOOOO1O1CCC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s10;s1s6s9;s2s7s9;s3s12;s4s11;s5s15s16;s1;s2;s18;s19;s3;s4;s5;s8;s8;s9;s11;s12;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2823888 0.1583089 0.1165255 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= 18528 NPrTT= 94104 LenC2= 15753 LenP2D= 47929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.23D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1186.79502225870 -1186.67239031671 0.122631941998 -1187.04189436208 -0.369504045377 -1186.98432044816 0.057573913922 -1187.20277256313 -0.218452114974 -1187.25714290535 -0.054370342216 -1187.25777233681 -0.000629431458 -1187.25834517592 -0.000572839113 -1187.25839142778 -0.000046251863 -1187.25839644345 -0.000005015669 -1187.25849042745 -0.000093983997 -1187.25849095222 -0.000000524765 -1187.25849125122 -0.000000299003 -1187.25849149912 -0.000000247901 -1187.25849155701 -0.000000057892 -1187.25849155979 -0.000000002782 -1187.25849156032 -0.000000000524 -1187.25849156032 0.000000000001 -1187.25849156033 -0.000000000018 -1187.25849156 19 1.181719707969e+03 -7.157858255907e+03 2.598807806761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049288. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 3.59D+02 8.79D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.98D+02 3.24D+00. 144 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 6.51D-01 7.89D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.78D-04 1.23D-03. 87 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.11D-08 1.05D-05. 8 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.83D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 8.74D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.186 13.547 236.924 14.256 -15.182 161.449 378.873 12.564 417.309 40.525 -48.264 290.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5650.100S 2018-01-24T19:10:46.000+01:00 -18.81077 -18.80877 -18.78308 -18.78103 -18.76946 -18.76385 -18.75725 -10.03807 -10.03477 -9.96095 -9.96004 -9.95308 -9.95239 -9.94382 -9.94168 -9.94147 -9.94040 -9.91858 -9.91197 -9.90708 -9.89891 -9.89652 -9.89140 -9.88469 -1.01618 -1.00862 -0.96316 -0.95712 -0.93765 -0.93402 -0.92749 -0.77164 -0.74658 -0.70694 -0.70094 -0.67897 -0.67574 -0.63019 -0.62985 -0.62482 -0.60467 -0.58919 -0.56938 -0.52728 -0.52100 -0.51842 -0.49108 -0.47508 -0.46709 -0.45173 -0.44253 -0.43844 -0.43281 -0.43132 -0.42194 -0.41406 -0.40698 -0.40349 -0.40119 -0.39838 -0.39151 -0.38319 -0.37933 -0.37743 -0.37468 -0.36828 -0.35961 -0.35861 -0.35151 -0.34657 -0.34209 -0.33810 -0.33239 -0.32733 -0.32307 -0.31787 -0.31302 -0.29893 -0.29691 -0.28709 -0.28059 -0.27395 -0.26409 -0.26028 -0.25801 -0.24555 -0.23667 -0.23059 -0.20850 -0.18118 -0.16920 -0.05729 -0.04854 -0.02269 -0.00854 0.03185 0.04511 0.05120 0.06074 0.06773 0.07694 0.08636 0.09564 0.09783 0.09957 0.10221 0.10944 0.11702 0.12367 0.13002 0.13253 0.14140 0.14590 0.14861 0.15320 0.15501 0.15928 0.16304 0.16688 0.16987 0.17370 0.17528 0.17797 0.17965 0.18513 0.18958 0.19106 0.19290 0.19564 0.19763 0.20135 0.20335 0.21255 0.22115 0.22376 0.22917 0.23533 0.23776 0.24533 0.24977 0.25112 0.25953 0.26084 0.26513 0.27210 0.27895 0.27992 0.28362 0.29009 0.29507 0.29919 0.30364 0.31287 0.31583 0.31958 0.32493 0.32902 0.33853 0.34429 0.34917 0.35072 0.35526 0.35722 0.37252 0.37893 0.39094 0.39949 0.40159 0.41390 0.42067 0.43249 0.43353 0.43860 0.45090 0.45655 0.46032 0.47178 0.47428 0.47649 0.49430 0.50364 0.51056 0.52036 0.53198 0.53945 0.55654 0.56895 0.58755 0.59049 0.60016 0.61574 0.62217 0.64280 0.65584 0.68917 0.69496 0.71889 0.72884 0.75403 0.76098 0.76786 0.78839 0.80155 0.80598 0.80910 0.81354 0.83483 0.83719 0.83936 0.85082 0.86404 0.86972 0.88875 0.89753 0.89883 0.91202 0.91954 0.92486 0.93606 0.95128 0.96345 0.97325 0.99302 1.00359 1.01322 1.02671 1.03832 1.04958 1.05307 1.05785 1.07123 1.07609 1.07987 1.08410 1.08985 1.09742 1.10164 1.10701 1.12226 1.13233 1.14034 1.14243 1.14646 1.16529 1.17924 1.18991 1.20030 1.21517 1.23078 1.25084 1.26689 1.28450 1.29731 1.35358 1.41348 1.46335 1.49339 1.68303 1.71775 1.75366 1.76453 1.77268 1.78428 1.85059 22.29637 22.39264 22.48208 22.48831 22.49250 22.52264 22.52921 22.54548 22.58348 22.60844 22.60992 22.62024 22.63577 22.68269 22.71915 22.73287 22.82991 41.50746 41.52210 41.54892 41.55666 41.56461 41.58152 41.59233 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 43 44 45 46 47 48 O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.274528 -0.258551 -0.240064 -0.279481 -0.264970 -0.218880 -0.246656 -0.596808 -0.301363 0.559958 -0.558712 -0.608216 0.271907 0.251082 0.238166 0.279763 0.039990 -0.260498 -0.260238 -0.666707 -0.664143 -0.537374 -0.536787 -0.519188 0.228596 0.241622 0.274312 0.293488 0.244187 0.216637 0.241150 0.228984 0.234320 0.217269 0.254378 0.225555 0.219360 0.248345 0.227644 0.245216 0.209279 0.220542 0.237700 0.226661 0.230114 0.211767 0.248900 0.226269 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 O O O O O O O C C C C C C C C C C C C C C C C C -0.274528 -0.258551 -0.240064 -0.279481 -0.264970 -0.218880 -0.246656 -0.126590 -0.027051 0.559958 -0.265223 -0.364029 0.271907 0.251082 0.238166 0.279763 0.039990 0.197290 0.203066 0.030496 0.031206 0.137664 0.157688 0.167748 0.00000 -1.78366207e+00 8.52817788e-01 5.03409193e-02 2.38185728e+02 1.35473940e+01 2.36924080e+02 1.42556723e+01 -1.51823991e+01 1.61448929e+02 -10.6620 -6.1384 -0.0005 -0.0004 0.0002 3.3390 11.2800 24.1471 27.3732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7212 24.0729 27.3640 34.9684 43.4557 54.2439 60.7847 64.1678 72.2057 79.5552 99.6189 105.8857 107.3854 125.0044 143.0524 149.2042 171.8283 182.5443 196.8310 199.4930 203.7728 216.4333 236.3264 252.5270 263.2355 280.7162 287.7715 293.8322 322.7843 330.7590 351.1080 363.8153 392.0486 429.7910 433.0994 458.5330 501.1239 514.2562 539.7957 565.8674 587.5851 626.1557 638.4593 660.2982 697.8158 721.0451 742.8872 764.5981 775.7814 808.7443 815.1561 828.2182 839.3576 852.7905 866.0235 878.0186 895.8126 943.7616 953.0855 983.8800 995.7596 1011.8797 1022.1611 1047.4483 1088.0373 1093.9563 1095.9858 1105.0338 1111.1657 1111.3977 1111.6383 1135.2769 1145.4525 1156.0492 1156.9786 1157.4260 1158.0810 1161.2352 1199.8408 1216.4109 1226.8321 1238.4157 1276.6071 1276.7406 1307.2795 1314.1123 1341.5281 1355.6158 1357.0167 1385.8966 1388.7995 1391.0569 1415.6408 1419.1702 1442.8134 1447.6413 1455.5505 1456.5530 1457.1740 1460.8945 1462.6327 1462.7513 1465.1977 1466.0262 1470.4334 1474.2634 1477.8320 1484.0532 1484.5111 1493.5364 1592.4328 1598.9185 1638.1288 1646.5098 2947.6643 2965.5645 2969.8141 2992.5972 2992.9236 3008.7393 3023.0124 3027.1597 3032.9275 3034.1327 3055.0128 3070.7552 3071.4650 3087.3489 3087.9057 3091.8109 3095.1536 3117.4924 3117.8900 3119.6935 3122.3550 3122.4650 3150.8198 3173.6604 4.4264 3.6220 4.1804 3.7334 3.1493 3.1233 3.0062 3.3235 3.1460 5.7685 5.6577 3.7736 3.9749 3.9894 4.1936 1.2409 2.6025 2.9852 1.9630 1.9088 1.3288 2.9515 1.7487 1.9097 2.1600 2.7717 1.7281 3.2505 3.5678 4.6204 4.3766 2.9944 4.2519 4.2718 3.6997 5.7099 4.5468 6.8585 6.6329 5.2154 4.9071 3.6096 5.0252 3.9498 4.9430 4.9086 3.3786 3.6385 2.0491 1.3947 1.6909 2.7428 2.2101 2.4202 4.8088 1.8266 3.1229 5.1149 9.0111 2.3591 3.6853 3.5650 3.1863 3.7933 6.3861 2.2946 2.1641 1.2606 1.4061 2.3069 1.2696 2.6474 1.9377 1.6301 1.5556 1.6420 1.6706 1.6535 1.2670 1.9373 1.3576 1.7101 1.1197 1.1197 2.9426 1.8534 1.5978 1.3237 1.3475 7.1060 1.2343 1.2320 1.7138 1.2195 1.2038 1.4479 1.0943 1.0897 1.0963 1.1348 1.0439 1.0476 1.0543 1.0494 1.1863 1.0699 1.0540 1.0521 1.0519 2.4803 7.3728 6.2223 9.3785 9.7816 1.0341 1.0322 1.0322 1.0360 1.0361 1.0630 1.0788 1.0594 1.1022 1.0598 1.1040 1.1012 1.1028 1.0981 1.0973 1.1034 1.1026 1.1056 1.1030 1.0986 1.1038 1.1033 1.0903 1.0913 0.0003 0.0012 0.0018 0.0027 0.0035 0.0054 0.0065 0.0081 0.0097 0.0215 0.0331 0.0249 0.0270 0.0367 0.0506 0.0163 0.0453 0.0586 0.0448 0.0448 0.0325 0.0815 0.0575 0.0718 0.0882 0.1287 0.0843 0.1653 0.2190 0.2978 0.3179 0.2335 0.3850 0.4649 0.4089 0.7073 0.6727 1.0687 1.1387 0.9839 0.9982 0.8338 1.2069 1.0146 1.4181 1.5036 1.0986 1.2533 0.7266 0.5375 0.6620 1.1085 0.9174 1.0370 2.1250 0.8297 1.4765 2.6842 4.8227 1.3455 2.1529 2.1506 1.9615 2.4521 4.4542 1.6179 1.5316 0.9069 1.0229 1.6788 0.9244 2.0104 1.4979 1.2835 1.2269 1.2960 1.3201 1.3137 1.0746 1.6889 1.2039 1.5453 1.0752 1.0754 2.9629 1.8857 1.6942 1.4332 1.4620 8.0415 1.4026 1.4046 2.0236 1.4471 1.4765 1.7878 1.3659 1.3621 1.3716 1.4269 1.3158 1.3207 1.3336 1.3288 1.5113 1.3700 1.3563 1.3652 1.3659 3.2597 11.0155 9.3725 14.8280 15.6239 5.2939 5.3484 5.3639 5.4663 5.4683 5.6695 5.8089 5.7199 5.9735 5.7483 6.0709 6.1182 6.1297 6.1666 6.1648 6.2147 6.2234 6.3309 6.3176 6.2997 6.3404 6.3378 6.3775 6.4760 0.1832 0.4639 0.4891 0.0340 0.1897 2.2556 7.0164 7.0397 2.2155 2.7952 0.2694 0.0533 3.7862 1.3252 1.3197 1.4194 0.8040 6.3805 0.5153 1.4450 3.2732 4.1780 2.1184 0.6567 0.1554 3.8675 0.2456 9.0205 16.3814 4.7801 0.0120 17.0774 5.6816 2.5764 4.1689 0.7804 8.6559 5.9743 18.9808 3.5143 1.4110 4.2027 7.5151 9.0158 11.3990 13.6005 9.9043 16.9882 3.9082 5.1104 10.3303 19.0190 7.8162 2.0039 3.2009 37.4728 2.5274 10.4802 30.0594 3.2240 5.0904 15.8894 111.3784 70.7266 288.6999 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