Gaussian 09 GINC-KIMIK2019 CBGUSER 000183076 EM64L-G09RevD.01 16-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 256.16879999999986 0 1 AuxInfo=1/0/N:18,19,10,9,8,7,16,17,14,15,13,11,6,5,20,12,2,3,4,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:42OOOO1CCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;;s12;s11;s11;s13s14;s13s15;s12;s12;s3s4s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30852.inp" -scrdir="/scratch/" chk=000183076.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 000183076 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 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 5 11 6 31 20 42 20 6 7 21 8 22 9 23 24 10 25 26 10 27 28 29 30 14 15 13 18 19 20 16 17 16 32 17 33 34 35 36 37 38 39 40 41 1.4664 1.3742 1.439 0.9822 1.3813 0.9939 1.2068 1.5482 1.5288 1.1092 1.5324 1.1121 1.5326 1.1067 1.1095 1.531 1.1076 1.1093 1.5351 1.1076 1.107 1.1078 1.107 1.412 1.3979 1.5225 1.535 1.5344 1.542 1.4125 1.398 1.3865 1.0874 1.4002 1.0854 1.0955 1.0909 1.0967 1.0956 1.0991 1.0994 1.0978 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 20 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 14 13 13 13 18 18 19 12 12 16 11 11 16 11 11 17 13 13 14 13 13 15 12 12 12 36 36 37 12 12 12 39 39 40 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 11 31 42 6 7 21 7 21 21 5 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 14 15 15 18 19 20 19 20 20 16 17 17 16 32 32 17 33 33 14 34 34 15 35 35 36 37 38 37 38 38 39 40 41 40 41 41 4 12 12 119.5165 109.7524 112.3514 101.4625 108.7242 109.3309 112.3084 111.0878 113.2244 108.9006 104.4887 108.5849 111.3066 110.588 112.7043 110.5784 110.4302 109.3662 110.6349 110.4738 105.2264 111.1137 109.2939 109.2192 110.9441 110.9785 105.1038 111.374 109.9746 109.6601 109.8656 109.9115 105.9092 111.4942 109.9405 109.6488 109.8577 109.8899 105.8544 112.9042 125.6261 121.4652 110.1174 113.7992 107.1133 109.6475 109.9139 106.1072 118.8128 122.2692 118.9078 118.617 119.5758 121.8068 118.6544 121.4943 119.8506 121.1811 119.3751 119.4421 121.1745 120.7574 118.0681 110.7633 111.9271 111.7078 107.7401 107.4275 107.0477 111.6948 111.4599 111.4805 106.3889 108.4564 107.1058 118.7018 111.5707 129.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 11 11 11 5 5 31 31 31 42 42 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 15 15 1 1 14 14 18 18 19 19 20 20 13 13 13 19 19 19 20 20 20 13 13 13 18 18 18 20 20 20 13 13 18 18 19 19 12 12 17 17 12 12 16 16 11 11 32 32 11 11 33 33 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 11 11 6 6 6 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 7 21 14 15 5 8 22 4 12 2 8 22 2 8 22 2 8 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 16 32 16 32 17 33 17 33 16 17 16 17 16 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 3 4 14 34 14 34 15 35 15 35 13 34 13 34 13 35 13 35 160.5672 -80.8981 43.1681 175.581 -5.194 60.9645 179.9873 -59.517 0.5401 -179.2047 -75.3906 169.9397 43.8494 168.6814 54.0117 -72.0787 40.7258 -73.9438 159.9658 -165.965 71.2457 -44.095 -54.5032 -177.2925 67.3668 72.3138 -50.4755 -165.8163 -171.2382 65.9991 -48.4831 -53.8578 -176.6206 68.8973 71.0551 -51.7077 -166.1899 55.5991 -66.4417 177.482 178.2691 56.2283 -59.848 -65.617 172.3423 56.266 55.574 -66.5142 177.5019 177.3799 55.2917 -60.6922 -66.1605 171.7513 55.7673 -56.6278 65.5081 -178.4163 65.4759 -172.3882 -56.3125 -178.3649 -56.2291 59.8466 179.1792 -1.025 -0.0823 179.7135 -179.0751 0.6107 0.0879 179.7737 61.5538 -117.2694 -174.8797 6.2971 -57.9395 123.2373 56.6809 176.9388 -63.0341 -69.2701 50.9879 171.015 174.4563 -65.2857 54.7414 59.6344 178.4948 -61.8796 -176.5442 -57.6838 61.9418 -57.889 60.9714 -179.403 81.3448 -98.3641 -38.2791 142.0119 -156.7584 23.5326 -178.8754 1.5999 -0.0121 -179.5368 178.84 -1.1024 0.0179 -179.9245 0.0433 179.5676 -179.7477 -0.2234 -0.0552 179.8887 -179.7463 0.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 252 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= 13530 NPrTT= 68382 LenC2= 11457 LenP2D= 36374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00287 0.00299 0.00439 0.00503 0.00546 0.00572 0.00990 0.01240 0.01411 0.01891 0.01938 0.01977 0.01998 0.02027 0.02068 0.02091 0.02100 0.02105 0.02110 0.02159 0.03068 0.03885 0.04069 0.04153 0.04412 0.04674 0.04767 0.04787 0.04850 0.05077 0.05420 0.05426 0.05477 0.05573 0.05667 0.05687 0.05726 0.05886 0.06057 0.07063 0.07263 0.07700 0.07906 0.08053 0.08079 0.08139 0.08784 0.09726 0.12016 0.12877 0.14711 0.15134 0.15300 0.15880 0.15957 0.15999 0.16000 0.16000 0.16001 0.16016 0.16022 0.16056 0.16116 0.16175 0.16843 0.17326 0.17756 0.21086 0.22014 0.22702 0.23478 0.24205 0.25052 0.25314 0.26235 0.26948 0.27667 0.28107 0.28298 0.28611 0.29037 0.29262 0.29426 0.29800 0.31354 0.32262 0.32651 0.32659 0.32693 0.32830 0.32847 0.32856 0.32895 0.32923 0.33011 0.33196 0.33766 0.33944 0.33983 0.34069 0.34161 0.34184 0.34608 0.35095 0.35237 0.35583 0.37031 0.39651 0.40959 0.41437 0.44563 0.45595 0.45702 0.47703 0.48545 0.49105 0.50963 0.51488 0.94018 RFO step: Lambda=-1.57199409D-07. 1 2 3 0.00145229 0.00000114 0.00000000 0.00000088 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 D116 D117 D118 2.81265 2.65658 2.77072 1.87614 2.65865 1.88189 2.36262 2.90786 2.91004 2.09767 2.90373 2.10410 2.92888 2.08872 2.09362 2.92441 2.08798 2.09379 2.92642 2.09705 2.09033 2.09626 2.09050 2.67763 2.67340 2.93909 2.94227 2.92543 2.91602 2.69014 2.67305 2.65500 2.06831 2.67211 2.06670 2.06873 2.06670 2.08723 2.08830 2.07946 2.08308 2.08624 2.08663 2.08725 1.86799 1.89467 1.82417 1.95207 1.90169 1.94485 1.88933 1.94672 1.93506 1.88077 1.92346 1.92946 1.87490 1.92064 1.92183 1.93106 1.89167 1.93431 1.91633 1.86741 1.93987 1.89734 1.89098 1.94078 1.92555 1.86710 1.94074 1.91231 1.91154 1.90794 1.92653 1.86315 1.94333 1.91168 1.91577 1.90511 1.92329 1.86285 2.01344 2.18432 2.08539 1.92183 1.96844 1.85915 1.90361 1.93617 1.87412 2.09801 2.13287 2.05230 2.09690 2.07205 2.11423 2.08780 2.11840 2.07699 2.11868 2.08920 2.07520 2.12518 2.09818 2.05983 1.90356 1.93077 1.95614 1.89379 1.89517 1.88310 1.95182 1.91710 1.92358 1.87394 1.91014 1.88548 2.11001 1.96650 2.20647 2.80050 -1.37619 0.78410 3.07511 -0.07538 0.92332 3.03698 -1.15020 0.03747 -3.08391 -1.07731 3.12118 1.02529 3.09457 1.00988 -1.08601 0.94770 -1.13699 3.05030 -3.03635 1.10254 -0.93988 -1.00160 3.13729 1.09487 1.11209 -1.03220 -3.07462 -3.09677 1.04478 -0.97837 -0.97962 -3.12125 1.13879 1.08863 -1.05300 -3.07616 0.97090 -1.14017 3.10483 3.11329 1.00221 -1.03597 -1.11060 3.06151 1.02333 0.95957 -1.14923 3.09405 3.07594 0.96715 -1.07277 -1.13848 3.03591 0.99600 -0.95621 1.15644 -3.08634 1.15743 -3.01311 -0.97270 -3.08144 -0.96879 1.07162 3.12308 -0.02161 -0.01016 3.12834 -3.12238 0.01714 0.00998 -3.13369 0.95638 -2.18318 3.08718 -0.05238 -1.14439 1.99924 1.09202 -3.10953 -1.00710 -1.07670 1.00493 3.10736 -3.13748 -1.05585 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-0.00176 -0.00124 0.00014 0.00011 0.00015 -0.00027 -0.00030 -0.00026 0.00001 -0.00002 0.00003 -0.00069 -0.00069 -0.00065 -0.00040 -0.00039 -0.00035 -0.00075 -0.00075 -0.00071 0.00287 0.00310 0.00297 0.00319 0.00309 0.00332 0.00031 0.00019 -0.00019 -0.00032 -0.00017 -0.00018 0.00034 0.00034 0.00002 0.00014 -0.00006 0.00006 -0.00031 -0.00031 0.00004 0.00004 2.81267 2.65657 2.77078 1.87620 2.65853 1.88192 2.36253 2.90796 2.90990 2.09774 2.90376 2.10423 2.92880 2.08873 2.09362 2.92439 2.08797 2.09378 2.92636 2.09705 2.09031 2.09628 2.09045 2.67757 2.67331 2.93911 2.94211 2.92536 2.91604 2.69006 2.67307 2.65495 2.06829 2.67204 2.06667 2.06870 2.06666 2.08719 2.08829 2.07945 2.08301 2.08620 2.08660 2.08721 1.86809 1.89465 1.82424 1.95180 1.90170 1.94488 1.88953 1.94668 1.93488 1.88078 1.92347 1.92957 1.87500 1.92058 1.92177 1.93106 1.89169 1.93430 1.91636 1.86743 1.93981 1.89744 1.89097 1.94085 1.92546 1.86709 1.94079 1.91232 1.91145 1.90797 1.92647 1.86319 1.94331 1.91166 1.91589 1.90514 1.92318 1.86287 2.01347 2.18431 2.08537 1.92188 1.96869 1.85916 1.90372 1.93590 1.87397 2.09800 2.13295 2.05223 2.09692 2.07204 2.11422 2.08779 2.11837 2.07703 2.11870 2.08911 2.07526 2.12523 2.09821 2.05975 1.90357 1.93077 1.95605 1.89376 1.89519 1.88318 1.95183 1.91718 1.92345 1.87390 1.91017 1.88553 2.10995 1.96649 2.20654 2.80152 -1.37523 0.78484 3.07495 -0.07556 0.92453 3.03823 -1.14901 0.03742 -3.08375 -1.07777 3.12076 1.02480 3.09438 1.00972 -1.08624 0.94740 -1.13726 3.04997 -3.03621 1.10273 -0.93973 -1.00152 3.13743 1.09497 1.11243 -1.03181 -3.07427 -3.09644 1.04500 -0.97820 -0.97942 -3.12117 1.13882 1.08898 -1.05277 -3.07596 0.97106 -1.14010 3.10489 3.11340 1.00223 -1.03596 -1.11045 3.06157 1.02338 0.95952 -1.14928 3.09391 3.07603 0.96724 -1.07276 -1.13841 3.03598 0.99598 -0.95641 1.15621 -3.08659 1.15731 -3.01325 -0.97287 -3.08152 -0.96889 1.07149 3.12308 -0.02153 -0.01014 3.12843 -3.12224 0.01693 0.01010 -3.13392 0.95432 -2.18471 3.08545 -0.05358 -1.14615 1.99800 1.09216 -3.10942 -1.00695 -1.07698 1.00463 3.10710 -3.13748 -1.05587 1.04660 1.08693 -3.11745 -1.04197 -3.05494 -0.97614 1.09934 -0.95591 1.12290 -3.08481 1.44006 -1.67975 -0.65136 2.51202 -2.72984 0.43354 -3.12550 0.03231 0.01365 -3.11173 3.12541 -0.01692 -0.01368 3.12717 -0.00195 3.12355 -3.14045 -0.01495 0.00201 -3.13886 -3.13721 0.00510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.006984 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.521489e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 5 11 6 31 20 42 20 6 7 21 8 22 9 23 24 10 25 26 10 27 28 29 30 14 15 13 18 19 20 16 17 16 32 17 33 34 35 36 37 38 39 40 41 1.4884 1.4058 1.4662 0.9928 1.4069 0.9959 1.2502 1.5388 1.5399 1.11 1.5366 1.1134 1.5499 1.1053 1.1079 1.5475 1.1049 1.108 1.5486 1.1097 1.1062 1.1093 1.1062 1.4169 1.4147 1.5553 1.557 1.5481 1.5431 1.4236 1.4145 1.405 1.0945 1.414 1.0936 1.0947 1.0936 1.1045 1.1051 1.1004 1.1023 1.104 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 5 6 20 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 14 13 13 13 18 18 19 12 12 16 11 11 16 11 11 17 13 13 14 13 13 15 12 12 12 36 36 37 12 12 12 39 39 40 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 11 31 42 6 7 21 7 21 21 5 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 14 15 15 18 19 20 19 20 20 16 17 17 16 32 32 17 33 33 14 34 34 15 35 35 36 37 38 37 38 38 39 40 41 40 41 41 4 12 12 119.5907 107.028 108.5569 104.5173 111.8452 108.9585 111.4316 108.2504 111.539 110.8705 107.7605 110.206 110.5497 107.4241 110.0446 110.1125 110.6416 108.3846 110.8275 109.7975 106.9948 111.1463 108.7097 108.3453 111.1985 110.3261 106.9769 111.1961 109.5672 109.5232 109.3167 110.3818 106.7505 111.3448 109.5314 109.7656 109.1548 110.1967 106.7335 115.3618 125.1523 119.484 110.1129 112.7836 106.5212 109.0691 110.9345 107.3791 120.2072 122.2046 117.5882 120.1433 118.7199 121.1365 119.6219 121.3753 119.0027 121.3914 119.7021 118.9 121.7637 120.2169 118.0193 109.0657 110.625 112.0784 108.5062 108.5855 107.8939 111.8309 109.8415 110.2131 107.3691 109.443 108.0299 120.8947 112.6723 126.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D116 D117 11 11 11 5 5 31 31 31 42 42 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 15 15 1 1 14 14 18 18 19 19 20 20 13 13 13 19 19 19 20 20 20 13 13 13 18 18 18 20 20 20 13 13 18 18 19 19 12 12 17 17 12 12 16 16 11 11 32 32 11 11 33 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 5 5 5 11 11 6 6 6 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 7 21 14 15 5 8 22 4 12 2 8 22 2 8 22 2 8 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 16 32 16 32 17 33 17 33 16 17 16 17 16 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 3 4 14 34 14 34 15 35 15 35 13 34 13 34 13 35 13 160.4568 -78.8496 44.9255 176.1909 -4.3189 52.9023 174.0063 -65.9015 2.1466 -176.695 -61.7255 178.8305 58.7445 177.3061 57.8621 -62.2239 54.2994 -65.1446 174.7695 -173.9702 63.1711 -53.851 -57.3876 179.7537 62.7315 63.7182 -59.1405 -176.1626 -177.4321 59.8615 -56.0566 -56.1279 -178.8343 65.2476 62.3737 -60.3326 -176.2507 55.6288 -65.327 177.8937 178.3783 57.4225 -59.3568 -63.6327 175.4116 58.6322 54.9793 -65.8459 177.2758 176.2385 55.4134 -61.465 -65.2298 173.945 57.0666 -54.7869 66.2589 -176.8342 66.3158 -172.6384 -55.7315 -176.5533 -55.5075 61.3995 178.9391 -1.2383 -0.5821 179.2405 -178.8992 0.9822 0.5717 -179.547 54.7967 -125.0868 176.8823 -3.0012 -65.5687 114.5479 62.5683 -178.1629 -57.7025 -61.6906 57.5782 178.0385 -179.7646 -60.4958 59.9646 62.3159 -178.5775 -59.6634 -175.0126 -55.906 63.008 -54.7264 64.3802 -176.7058 82.3449 -96.4198 -37.49 143.7453 -156.5852 24.6501 -179.096 1.8403 0.7928 -178.271 179.0829 -0.959 -0.8035 179.1546 -0.1126 178.9584 -179.9309 -0.8599 0.133 -179.8259 -179.7511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:18,19,10,9,8,7,16,17,14,15,13,11,6,5,20,12,2,3,4,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:42OOOO1CCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;;s12;s11;s11;s13s14;s13s15;s12;s12;s3s4s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872002 0.000000 6.471466 9.024199 0.000000 6.920593 9.617857 2.228346 0.000000 1.466385 2.431273 7.689751 7.846426 0.000000 2.334444 1.439003 8.802495 9.193702 1.548226 0.000000 2.434481 3.789757 7.935847 7.761993 1.528771 2.555591 0.000000 3.726513 2.349971 10.169554 10.366664 2.543496 1.532396 2.979363 0.000000 3.781029 4.198512 9.430682 9.125470 2.516573 2.962014 1.532615 2.534322 0.000000 4.184756 3.726510 10.342586 10.289433 2.948562 2.526342 2.533849 1.530995 1.535107 0.000000 1.374159 3.970738 5.275308 5.656102 2.454409 3.627982 3.149168 4.941043 4.593875 5.304732 0.000000 5.682522 8.012758 2.419052 2.492505 6.630468 7.909976 6.992830 9.154075 8.370936 9.407749 4.316229 0.000000 4.162748 6.551157 3.073105 3.316067 5.125422 6.394035 5.546480 7.650391 6.953372 7.925659 2.794315 1.522513 0.000000 2.322134 4.843543 4.230631 5.071254 3.692118 4.612180 4.322648 6.045833 5.823584 6.434302 1.411986 3.815047 2.438390 0.000000 2.465791 4.641614 5.363963 5.294866 2.916253 4.336237 3.396920 5.403134 4.674814 5.663971 1.397861 3.846332 2.437479 2.451172 0.000000 3.602997 6.069742 2.961244 3.903923 4.854799 5.910584 5.376726 7.304558 6.876241 7.646717 2.406568 2.527096 1.412523 1.386542 2.805840 0.000000 3.706366 5.923109 4.406683 4.174868 4.313450 5.712494 4.685674 6.801291 5.958837 7.031323 2.406590 2.558326 1.397956 2.806422 1.400192 2.420453 0.000000 6.327365 8.357668 2.727794 3.619303 7.376910 8.493526 7.987156 9.819820 9.378789 10.274695 5.030336 1.535037 2.506403 4.343125 4.742190 3.060976 3.585863 0.000000 6.517128 8.729335 3.664898 2.833300 7.211045 8.603724 7.454472 9.694002 8.686602 9.865964 5.155278 1.534411 2.560840 4.998048 4.298204 3.863987 2.900031 2.508917 0.000000 6.293077 8.883950 1.381322 1.206793 7.330027 8.604231 7.470343 9.866365 8.896173 9.957601 4.991110 1.541954 2.465222 4.268567 4.735759 2.971018 3.590428 2.519199 2.458630 0.000000 2.111235 2.571698 7.818776 7.879267 1.109161 2.205210 2.214652 2.926169 2.912609 3.485028 2.646248 6.440444 4.998166 4.003318 2.640891 4.981353 3.995452 7.139906 6.850867 7.333436 0.000000 2.442813 2.080313 8.697053 9.235935 2.201097 1.112144 2.920026 2.213751 3.481163 2.908073 3.816242 8.110018 6.595293 4.526877 4.791146 5.898181 6.112449 8.674419 8.954483 8.646965 3.106023 0.000000 2.787498 4.593261 7.368993 6.947072 2.177845 3.515469 1.106675 3.985169 2.183825 3.498095 3.000521 6.307153 4.949657 4.184219 2.875447 5.006404 4.002186 7.432463 6.626187 6.756380 2.510584 3.916419 0.000000 2.557547 4.196775 7.782978 7.715141 2.166376 2.857547 1.109543 3.414103 2.183941 2.836980 3.350291 7.179789 5.742116 4.241412 3.907401 5.356215 5.109687 8.182767 7.794952 7.456679 3.106674 2.783635 1.760907 0.000000 4.490239 2.636153 10.956508 11.290089 3.498535 2.167137 3.981481 1.107556 3.501273 2.186980 5.781863 10.047170 8.535146 6.765773 6.371771 8.076225 7.765741 10.628814 10.663258 10.747146 3.919107 2.496783 5.030723 4.237908 0.000000 4.156118 2.490043 10.480985 10.598022 2.853411 2.167470 3.426194 1.109298 2.849607 2.188733 5.207862 9.229910 7.768858 6.421541 5.432913 7.587846 6.794498 9.861416 9.636926 10.080747 2.800643 3.106619 4.257916 4.120607 1.759970 0.000000 4.200966 4.359994 9.715893 9.302621 2.816967 3.386323 2.176093 2.827629 1.107580 2.176886 4.852112 8.399004 7.033879 6.194626 4.653283 7.145669 5.888755 9.390999 8.551432 9.067066 2.774505 4.154890 2.500420 3.097498 3.842265 2.694699 0.000000 4.583423 5.267483 9.781547 9.296343 3.475816 3.967823 2.171594 3.491787 1.106955 2.177006 5.287286 8.820975 7.464728 6.443272 5.311827 7.425366 6.491491 9.944468 9.074539 9.204518 3.911334 4.319072 2.518318 2.494414 4.340377 3.853620 1.767550 0.000000 4.333964 4.136238 10.348685 10.380281 3.375979 2.827902 2.826726 2.174401 2.176952 1.107803 5.521304 9.665585 8.176649 6.481424 6.080436 7.742760 7.426629 10.542197 10.242636 10.071303 4.157967 2.769101 3.835448 2.679825 2.497880 3.099947 3.091315 2.489988 0.000000 5.257012 4.510087 11.386646 11.240616 3.953966 3.483745 3.491867 2.170071 2.176771 1.107011 6.342281 10.372891 8.909988 7.512879 6.590211 8.701661 7.941125 11.260722 10.742023 10.948413 4.324209 3.907308 4.337218 3.841723 2.527278 2.497306 2.490223 2.513295 1.767134 0.000000 2.534031 0.982191 8.293377 9.053799 2.617193 1.997685 4.081162 3.231083 4.786785 4.487480 3.489010 7.370911 5.941646 4.162903 4.300652 5.360564 5.477231 7.603721 8.195062 8.243994 2.769502 2.344011 4.766171 4.392950 3.536445 3.421505 4.990850 5.829548 4.794157 5.361730 0.000000 2.504126 4.793068 4.663013 5.773012 3.967928 4.568219 4.629318 6.058811 6.101522 6.494298 2.166049 4.693145 3.433537 1.087389 3.427049 2.166613 3.893575 5.060393 5.980029 4.968468 4.482532 4.238896 4.703911 4.343723 6.635860 6.575136 6.612613 6.722086 6.388320 7.596837 4.060678 0.000000 2.771976 4.462732 6.380102 6.096420 2.637165 4.106633 3.017906 4.915384 4.039447 5.118201 2.171965 4.713660 3.415593 3.440470 1.085420 3.891219 2.156756 5.632248 4.898254 5.645453 2.080885 4.764136 2.457807 3.792275 5.950264 4.791580 3.815626 4.702136 5.694456 5.939121 4.337607 4.328908 0.000000 4.469918 6.867822 2.279503 3.800792 5.809918 6.750116 6.322260 8.192895 7.841794 8.548973 3.402689 2.710536 2.171053 2.148470 3.901317 1.095509 3.411688 2.917259 4.215781 2.782306 6.007036 6.613706 5.990276 6.181136 8.898963 8.536192 8.174650 8.361346 8.557417 9.624737 6.089851 2.498331 4.986684 0.000000 4.597343 6.608003 4.942296 4.313788 4.963812 6.411722 5.226661 7.350588 6.336997 7.520446 3.386562 2.790814 2.168902 3.897175 2.141959 3.418869 1.090894 3.861336 2.514462 3.900241 4.476184 6.927804 4.422227 5.776682 8.362425 7.215844 6.104034 6.812211 8.016578 8.341636 6.247200 4.984188 2.453830 4.325362 0.000000 6.169233 7.894447 3.757690 4.548322 7.122405 8.182725 7.887240 9.472644 9.208894 10.050058 4.928061 2.180040 2.734031 4.432030 4.557789 3.351189 3.502289 1.096661 2.836022 3.479989 6.755732 8.465195 7.389279 8.201811 10.263925 9.414275 9.128831 9.864598 10.406775 11.003046 7.147053 5.186035 5.349605 3.432559 3.709112 0.000000 7.410290 9.435221 3.038478 3.751226 8.437598 9.578756 9.001493 10.889396 10.379286 11.320910 6.099102 2.193776 3.473994 5.407943 5.735167 4.089248 4.494609 1.095579 2.706311 2.828492 8.171280 9.766943 8.392582 9.199688 11.710748 10.906796 10.361935 10.909957 11.596760 12.295291 8.682144 6.100737 6.579240 3.828979 4.594618 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3.075088 3.697752 0.000000 6.611389 8.801787 3.725483 2.836091 7.289295 8.690218 7.570166 9.667810 8.680323 9.892904 5.224651 1.548071 2.584622 5.048827 4.329470 3.911537 2.918565 2.528963 0.000000 6.422928 8.997458 1.406899 1.250247 7.425204 8.762723 7.570272 9.949396 8.922906 10.078968 5.076086 1.543094 2.482954 4.383722 4.735640 3.089102 3.555804 2.553860 2.490925 0.000000 2.126270 2.665471 7.963430 7.869532 1.110042 2.160989 2.204251 2.791203 2.829481 3.373121 2.692049 6.554444 5.087580 4.056750 2.699655 5.055611 4.061509 7.311295 6.904201 7.409249 0.000000 2.580225 2.125380 9.068166 9.437002 2.152596 1.113442 2.773551 2.184875 3.355743 2.812508 3.980951 8.390193 6.836139 4.806620 4.892655 6.184285 6.256865 9.024575 9.148843 8.922275 3.065626 0.000000 2.802832 4.655722 7.389349 6.873967 2.189318 3.506261 1.105301 3.994242 2.200473 3.521064 3.025036 6.394558 5.014681 4.223124 2.886388 5.062850 4.028407 7.553955 6.726600 6.766049 2.549985 3.776145 0.000000 2.696198 4.148877 8.100015 7.957974 2.162172 2.790608 1.107895 3.374174 2.189243 2.830171 3.547844 7.491292 6.021072 4.517532 4.056228 5.655696 5.302178 8.506367 8.087633 7.750706 3.100541 2.557783 1.779033 0.000000 4.552914 2.654240 11.197131 11.348211 3.478067 2.161281 3.982150 1.104910 3.522877 2.202787 5.838942 10.147077 8.615216 6.906635 6.361680 8.208126 7.765390 10.775196 10.651965 10.875132 3.786642 2.504118 5.034586 4.189675 0.000000 4.115025 2.618526 10.505406 10.430442 2.792137 2.158806 3.401511 1.107985 2.852103 2.194013 5.130737 9.140749 7.673496 6.390388 5.294016 7.535019 6.644025 9.825114 9.440121 9.997745 2.596713 3.087812 4.239122 4.062243 1.778587 0.000000 4.216020 4.507657 9.670226 9.070376 2.815985 3.403906 2.187623 2.847238 1.109709 2.183235 4.814100 8.312674 6.951431 6.195105 4.519741 7.117596 5.735914 9.361940 8.391793 8.943394 2.659922 4.055510 2.520805 3.102929 3.862752 2.695268 0.000000 4.677836 5.361433 9.875293 9.237112 3.491283 3.976001 2.184412 3.517393 1.106158 2.194289 5.359569 8.893057 7.531342 6.585867 5.283057 7.553575 6.463357 10.059114 9.096419 9.241897 3.842156 4.167862 2.530651 2.511629 4.368329 3.866808 1.778367 0.000000 4.503770 4.166880 10.681040 10.553258 3.397096 2.834607 2.842966 2.184773 2.180824 1.109293 5.691185 9.894397 8.382911 6.767349 6.146507 8.022331 7.516447 10.810547 10.386012 10.315995 4.073656 2.649116 3.848466 2.666980 2.510836 3.104493 3.093259 2.494510 0.000000 5.357658 4.605183 11.554285 11.213321 3.959620 3.499798 3.516622 2.185520 2.191986 1.106244 6.410990 10.427949 8.962461 7.670912 6.545453 8.834493 7.891107 11.363118 10.690027 11.012952 4.183909 3.827218 4.365176 3.846294 2.551124 2.511410 2.495827 2.546597 1.777906 0.000000 2.371894 0.992810 8.412930 9.065420 2.575957 1.996989 4.028443 3.280118 4.807317 4.522585 3.413716 7.456646 5.977997 4.065817 4.333932 5.323214 5.534065 7.745233 8.239621 8.302890 2.833089 2.401886 4.710528 4.256662 3.579126 3.501367 5.043166 5.829614 4.789918 5.414181 0.000000 2.564007 4.758148 4.845656 5.958082 4.049326 4.732893 4.782466 6.231169 6.279270 6.758301 2.167050 4.764881 3.462423 1.094500 3.430307 2.182229 3.905433 5.087836 6.037654 5.112444 4.539170 4.580398 4.753408 4.638928 6.845584 6.605998 6.677400 6.931112 6.757718 7.843554 3.903447 0.000000 2.801864 4.594487 6.411406 5.955869 2.666729 4.130468 3.002723 4.841224 3.926118 5.035156 2.192832 4.767190 3.448502 3.447748 1.093648 3.912190 2.166819 5.766538 4.912376 5.615676 2.143532 4.790446 2.444166 3.857751 5.885257 4.623333 3.618279 4.585558 5.659637 5.806587 4.426745 4.346320 0.000000 4.543621 6.877231 2.518971 4.060337 5.892749 6.897719 6.460099 8.309011 7.959237 8.746506 3.430349 2.776726 2.183873 2.158467 3.913297 1.094725 3.424776 2.895243 4.287564 2.976062 6.074499 6.921905 6.041473 6.488149 9.052846 8.493997 8.159020 8.511628 8.872245 9.788125 6.023394 2.500105 5.006695 0.000000 4.652208 6.728852 4.922747 4.096571 5.009623 6.462926 5.249224 7.287068 6.239624 7.459863 3.423525 2.818397 2.180379 3.904394 2.156029 3.428687 1.093649 3.997120 2.515721 3.811431 4.535707 7.027806 4.432510 5.925806 8.312009 7.025314 5.890485 6.711598 8.032616 8.210854 6.341086 4.998646 2.458060 4.344219 0.000000 6.364436 8.119105 3.848559 4.570257 7.339548 8.437411 8.110131 9.622766 9.347353 10.238653 5.087815 2.183491 2.798785 4.512958 4.731123 3.385162 3.658275 1.104514 2.766835 3.503220 6.979522 8.870546 7.568469 8.559697 10.434875 9.407956 9.136075 10.011352 10.696573 11.122716 7.375758 5.243044 5.546132 3.418485 3.891024 0.000000 7.562488 9.617361 3.018363 3.777608 8.609345 9.794398 9.176098 11.015937 10.479241 11.483235 6.215669 2.203985 3.518198 5.455639 5.861962 4.102023 4.613744 1.105081 2.756835 2.813646 8.358640 10.118197 8.513357 9.519424 11.864846 10.880953 10.332873 11.016621 11.861821 12.395094 8.846116 6.123931 6.726030 3.805044 4.747151 1.793321 0.000000 6.303932 8.340164 2.518581 4.065722 7.518839 8.569226 8.198248 9.906674 9.598092 10.454143 5.059126 2.218795 2.803286 4.057888 5.082704 2.779793 4.116658 1.100402 3.506433 2.829477 7.420627 8.782279 7.682541 8.421506 10.676468 9.890072 9.590177 10.196940 10.734861 11.432774 7.491834 4.548747 6.085839 2.257122 4.651087 1.790415 1.783075 0.000000 6.581829 8.879908 4.091040 2.602008 7.118339 8.593830 7.183585 9.474946 8.220479 9.533818 5.238041 2.209252 2.880088 5.243111 4.211487 4.244572 2.872983 3.506723 1.102318 2.706736 6.758400 9.041758 6.245410 7.707252 10.505751 9.266168 7.926405 8.523959 10.021634 10.290122 8.398815 6.269212 4.655051 4.744358 2.267190 3.802415 3.760358 4.382800 0.000000 7.672802 9.857891 3.891427 2.976879 8.387521 9.779656 8.658009 10.769150 9.767402 10.993429 6.276649 2.185291 3.533820 5.985556 5.428339 4.748083 4.015706 2.728123 1.103993 2.758004 8.002465 10.224121 7.797201 9.151944 11.748910 10.532083 9.470673 10.156522 11.479697 11.785962 9.268624 6.919864 6.012403 4.930534 3.596331 3.071727 2.491764 3.746689 1.777776 0.000000 6.501857 8.417033 4.589700 3.914913 7.072258 8.421937 7.498109 9.332190 8.513829 9.667146 5.169685 2.190204 2.835377 5.163978 4.173032 4.173980 2.856415 2.792875 1.104197 3.464639 6.541173 8.994469 6.723960 8.131633 10.300447 8.993825 8.116509 9.020959 10.254234 10.416536 7.898899 6.182502 4.633558 4.678154 2.314192 2.573467 3.130100 3.814124 1.801298 1.786801 0.000000 7.208367 9.850778 0.995854 2.369582 8.385057 9.589842 8.473546 10.888592 9.925862 10.983676 6.022388 3.313403 3.933342 5.015362 6.072386 3.860905 5.142989 3.753754 4.428626 1.965415 8.590363 9.533338 7.762618 8.407222 11.733785 11.106756 10.136247 10.183553 11.037298 11.985349 9.077416 5.388001 7.038616 3.260517 5.607258 4.827286 3.853337 3.478534 4.627584 4.511347 5.382305 0.000000 0.8503865 0.1269003 0.1217479 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= 236 236 236 236 236 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 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= 13530 NPrTT= 68382 LenC2= 11396 LenP2D= 36097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.60D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.154093966914 -922.219799117701 -0.065705150787 -922.510246129210 -0.290447011509 -922.466066944343 0.044179184867 -922.601757485416 -0.135690541073 -922.608773593888 -0.007016108472 -922.609310447771 -0.000536853882 -922.609556868477 -0.000246420706 -922.609564698462 -0.000007829984 -922.609869007566 -0.000304309105 -922.609868941791 0.000000065776 -922.609869467235 -0.000000525444 -922.609869588526 -0.000000121291 -922.609869606248 -0.000000017722 -922.609869608137 -0.000000001890 -922.609869608209 -0.000000000071 -922.609869608261 -0.000000000052 -922.609869608260 0.000000000001 -922.609869608 18 9.189560814988e+02 -5.287952149790e+03 1.879230307222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36970235e-02 -1.21834189e-01 -8.81704828e-03 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 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 -0.008568187 0.005082308 -0.007336503 -0.003824442 0.022441959 -0.002485874 0.002190901 0.012046641 -0.028241946 0.014722570 -0.055247534 0.040928322 -0.007631011 -0.009187552 -0.014103872 -0.004090346 0.002383282 0.014533835 0.005067115 -0.006251008 0.004874729 -0.006173687 0.000255374 -0.003836195 -0.001895042 -0.007657166 0.005910280 -0.009063052 -0.003829292 0.002571857 0.003830592 -0.000234142 -0.011786047 0.012549876 -0.006599790 0.005885476 0.003468413 -0.000380233 -0.000904785 0.000004732 0.000119037 0.003636571 -0.002367777 0.000270431 0.002969038 0.007924026 0.001025292 -0.009055056 0.001784390 0.000231639 0.009376683 0.001497272 0.008332241 -0.009154644 -0.000871471 -0.003051662 0.007153929 -0.011386437 0.041183176 -0.022899456 -0.006247894 0.000386268 -0.000833319 0.001446375 -0.007890246 0.005338459 0.000018003 0.000637797 0.000639290 -0.002202244 0.003053784 -0.000776172 0.001765420 -0.000474151 -0.000988165 0.003754925 -0.001394835 -0.000238612 -0.000516879 0.001949330 0.000425546 0.000411205 -0.000183643 -0.000004176 0.001507860 -0.000789326 -0.000926354 -0.000082211 -0.000080938 0.000243198 0.006928346 0.000836209 -0.004053510 -0.002636481 -0.000147823 -0.003316043 -0.003056559 -0.000278176 0.004317721 -0.000856772 0.000092480 0.000960289 0.001408610 -0.000365819 0.001408680 -0.003464524 0.002946885 0.004021895 0.006379875 -0.000874141 0.002029304 -0.000791197 -0.000006577 -0.001072931 -0.001625915 -0.002327620 0.000838627 0.004304151 0.000564959 -0.002168179 -0.002761939 0.005125121 0.001605659 -0.000850589 -0.001712537 0.004512456 0.055247534 0.009424408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.624506511733 -922.624562049791 -0.000055538057 -922.624525671111 0.000036378679 -922.624521856791 0.000003814320 -922.624526675431 -0.000004818639 -922.624526723297 -0.000000047866 -922.624526792661 -0.000000069364 -922.624526800738 -0.000000008077 -922.624526801268 -0.000000000530 -922.624526801291 -0.000000000023 -922.624526801317 -0.000000000025 -922.624526801 11 9.180673058209e+02 -5.249537647503e+03 1.860487962232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.89499 0.73603 0.91627 0.08338 0.01229 0.18606 1.17427 0.81421 0.72251 0.63670 0.90067 0.86136 0.90857 0.15888 0.10683 0.17737 1.17428 0.81421 0.72474 0.62092 0.88730 0.87986 0.90127 0.16398 0.09720 0.16773 1.17430 0.81426 0.72209 0.63236 0.84807 0.91975 0.88582 0.05763 0.18813 0.15090 1.17430 0.81429 0.72195 0.62929 0.88550 0.86467 0.90536 0.12580 0.09931 0.17664 1.17446 0.81401 0.77592 0.31024 0.77486 0.80737 0.94952 -0.08240 0.19215 -0.10713 1.17436 0.81389 0.72605 0.55315 0.85783 0.84154 0.88340 0.05122 0.02487 0.01825 1.17439 0.81391 0.74873 0.43452 0.87421 0.79288 0.91407 -0.15799 0.21925 -0.24094 1.17433 0.81406 0.74580 0.57080 0.91570 0.78566 0.93102 0.06597 0.25411 0.17906 1.17430 0.81408 0.74480 0.53312 0.92874 0.80431 0.90809 0.10849 0.28048 0.07839 1.17438 0.81401 0.75252 0.55038 0.93203 0.75255 0.93103 0.08422 0.23894 0.10906 1.17438 0.81394 0.74825 0.59147 0.91233 0.75756 0.94373 0.03260 0.24882 0.18713 1.17426 0.81428 0.72556 0.70561 0.91226 0.86408 0.92738 0.20152 0.15234 0.21305 1.17423 0.81427 0.72251 0.72635 0.92584 0.93502 0.85214 0.25203 0.21828 0.13848 1.17474 0.81381 0.80889 0.26914 0.72833 0.89658 0.77857 0.17736 0.11903 0.06371 0.51436 0.27245 0.51412 0.28429 0.51439 0.25043 0.51050 0.27490 0.51271 0.26001 0.51105 0.27955 0.51303 0.29033 0.51411 0.27708 0.51298 0.28852 0.51453 0.27649 0.48289 0.16710 0.51261 0.23818 0.51644 0.24355 0.51434 0.22611 0.51805 0.23371 0.50942 0.26927 0.51073 0.27544 0.51181 0.24538 0.50924 0.24462 0.51079 0.26000 0.51072 0.27234 0.47263 0.15085 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 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 -0.319665 -0.446235 -0.430386 -0.225882 -0.015507 -0.120179 -0.461368 -0.431483 -0.393324 -0.397108 0.390988 0.055444 0.426979 -0.436501 -0.374798 -0.339116 -0.410202 -0.690323 -0.759139 0.169837 0.213191 0.201589 0.235182 0.214601 0.227281 0.209399 0.196638 0.208810 0.198492 0.208979 0.350019 0.249217 0.240010 0.259552 0.248241 0.221315 0.213827 0.242811 0.246136 0.229214 0.216939 0.376521 0.00000 -7.75172937e-02 -2.80102584e-01 1.16885976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1970 -0.7119 0.2971 0.7962 -117.9167 -127.5653 -112.6490 16.5126 -10.3974 5.5394 1.4603 -8.1883 6.7280 16.5126 -10.3974 5.5394 6.5307 4.4260 15.2654 4.1842 -25.3479 -6.3436 9.4190 -0.3548 -2.1880 21.9788 -9658.6113 -945.5151 -865.4137 216.3856 -228.8262 -5.1969 130.4451 18.2670 113.0972 -1941.2538 -1722.1440 -285.5708 227.7433 -57.7310 -69.7936 0 -922.6245268 5.889E-9 2.187E-5 1.0857033,-6.0878071,5.0021038,12.2767399,-7.7301967,4.1184284 C01 [X(C16H22O4)] -0.0775173 -0.2801026 0.116886 @ 0.000003438 -0.000017196 -0.000002191 0.000007366 0.000019855 0.000046267 0.000021956 0.000007311 0.000065837 -0.000002865 0.000042394 -0.000062240 -0.000019819 0.000036293 0.000050812 -0.000038919 -0.000040835 0.000024614 0.000040609 0.000025242 -0.000031242 -0.000028974 0.000024766 -0.000035058 -0.000010071 0.000024703 0.000002911 -0.000006207 -0.000007754 0.000018940 0.000038928 0.000003378 0.000023097 -0.000028975 0.000048460 0.000045003 0.000010021 -0.000044871 -0.000053275 -0.000006054 -0.000003774 0.000034253 0.000011269 -0.000026000 -0.000017214 -0.000025264 0.000030016 0.000006266 -0.000032506 0.000006987 -0.000019666 0.000008772 -0.000028834 -0.000020147 0.000031381 -0.000019551 -0.000005031 0.000002294 -0.000017945 -0.000006520 0.000017103 -0.000008913 0.000019690 -0.000015269 -0.000015253 -0.000043701 0.000001214 -0.000003224 -0.000000083 -0.000005854 0.000001474 -0.000000402 0.000002226 0.000004791 0.000016957 -0.000001891 -0.000012105 0.000010210 0.000002137 -0.000002611 -0.000004660 -0.000002575 0.000007110 -0.000014856 -0.000002059 0.000002404 -0.000007071 0.000024860 -0.000016315 0.000000803 0.000020939 0.000017402 -0.000032205 0.000004270 0.000007843 0.000010950 0.000001342 0.000001331 -0.000010111 -0.000008180 0.000005392 0.000023544 -0.000003513 -0.000001015 -0.000009498 0.000013787 -0.000017625 -0.000000902 -0.000005029 -0.000000035 0.000008161 -0.000012570 -0.000008207 0.000009824 0.000007082 0.000017827 -0.000017563 -0.000020987 -0.000019067 0.000000865 0.000002692 -0.000010652 -0.000017254 0.000003896 -0.000013197 -0.000008114 256.16879999999986 AuxInfo=1/0/N:18,19,10,9,8,7,16,17,14,15,13,11,6,5,20,12,2,3,4,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:42OOOO1CCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;;s12;s11;s11;s13s14;s13s15;s12;s12;s3s4s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000183076 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:18,19,10,9,8,7,16,17,14,15,13,11,6,5,20,12,2,3,4,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:42OOOO1CCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;;s12;s11;s11;s13s14;s13s15;s12;s12;s3s4s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8062.inp" -scrdir="/scratch/" chk=000183076-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 000183076 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 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000290 0.000061 0.072141 0.026629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.597251e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.3579126472 244 568 244 75 75 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 0 256.16879999999986 AuxInfo=1/0/N:18,19,10,9,8,7,16,17,14,15,13,11,6,5,20,12,2,3,4,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:42OOOO1CCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;;s12;s11;s11;s13s14;s13s15;s12;s12;s3s4s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829890 0.000000 6.649879 9.201409 0.000000 7.015730 9.683690 2.312749 0.000000 1.488390 2.474897 7.840920 7.874010 0.000000 2.394026 1.466200 9.042711 9.287881 1.538775 0.000000 2.508466 3.839178 8.073218 7.786451 1.539929 2.543790 0.000000 3.781573 2.425966 10.352838 10.373732 2.527622 1.536587 2.984058 0.000000 3.863335 4.308153 9.525068 9.057704 2.532783 2.977705 1.549898 2.556864 0.000000 4.304546 3.810755 10.555274 10.326693 2.963843 2.543939 2.556548 1.547533 1.548593 0.000000 1.405799 3.985147 5.401706 5.707163 2.501602 3.706995 3.233396 4.982783 4.649274 5.404775 0.000000 5.814038 8.137249 2.456451 2.497023 6.754131 8.070767 7.134640 9.226306 8.426823 9.525689 4.413103 0.000000 4.260124 6.638926 3.127629 3.318299 5.221610 6.524781 5.666709 7.706000 7.001785 8.031599 2.858030 1.555301 0.000000 2.385461 4.843555 4.386464 5.199946 3.764477 4.747489 4.450073 6.156810 5.939968 6.621921 1.416943 3.885856 2.466585 0.000000 2.503548 4.728704 5.415675 5.216076 2.959922 4.391171 3.436187 5.379835 4.638806 5.665348 1.414704 3.907427 2.471063 2.445879 0.000000 3.687770 6.105713 3.111521 4.048873 4.944172 6.055072 5.512478 7.404953 6.977352 7.818694 2.445615 2.583294 1.423561 1.404966 2.818833 0.000000 3.768467 6.021267 4.428404 4.058294 4.372563 5.787982 4.743134 6.784076 5.923335 7.039547 2.445067 2.600920 1.414519 2.811041 1.414019 2.427444 0.000000 6.475628 8.518781 2.789762 3.682603 7.541138 8.700906 8.162967 9.939558 9.481746 10.438126 5.143506 1.556980 2.551191 4.392304 4.860693 3.075088 3.697752 0.000000 6.611388 8.801786 3.725483 2.836091 7.289294 8.690217 7.570165 9.667810 8.680322 9.892904 5.224650 1.548071 2.584621 5.048826 4.329470 3.911536 2.918565 2.528963 0.000000 6.422928 8.997458 1.406899 1.250246 7.425203 8.762723 7.570272 9.949396 8.922906 10.078968 5.076086 1.543094 2.482954 4.383722 4.735640 3.089102 3.555804 2.553860 2.490925 0.000000 2.126270 2.665471 7.963430 7.869532 1.110042 2.160989 2.204251 2.791203 2.829481 3.373122 2.692049 6.554443 5.087580 4.056750 2.699654 5.055610 4.061508 7.311294 6.904201 7.409249 0.000000 2.580225 2.125380 9.068166 9.437002 2.152596 1.113442 2.773550 2.184875 3.355743 2.812507 3.980951 8.390192 6.836139 4.806620 4.892654 6.184285 6.256864 9.024575 9.148842 8.922274 3.065626 0.000000 2.802831 4.655721 7.389348 6.873967 2.189317 3.506261 1.105300 3.994242 2.200473 3.521064 3.025036 6.394557 5.014680 4.223125 2.886388 5.062850 4.028406 7.553954 6.726600 6.766049 2.549985 3.776144 0.000000 2.696198 4.148876 8.100015 7.957974 2.162172 2.790607 1.107895 3.374174 2.189243 2.830171 3.547845 7.491292 6.021072 4.517532 4.056228 5.655696 5.302178 8.506367 8.087632 7.750706 3.100541 2.557782 1.779033 0.000000 4.552914 2.654239 11.197131 11.348211 3.478067 2.161281 3.982150 1.104909 3.522876 2.202786 5.838942 10.147076 8.615216 6.906636 6.361680 8.208126 7.765389 10.775195 10.651965 10.875131 3.786642 2.504118 5.034585 4.189674 0.000000 4.115025 2.618526 10.505406 10.430442 2.792136 2.158805 3.401511 1.107985 2.852102 2.194014 5.130738 9.140748 7.673496 6.390388 5.294016 7.535019 6.644024 9.825113 9.440121 9.997744 2.596714 3.087812 4.239122 4.062243 1.778587 0.000000 4.216021 4.507657 9.670226 9.070377 2.815985 3.403906 2.187622 2.847238 1.109709 2.183235 4.814100 8.312674 6.951431 6.195106 4.519742 7.117596 5.735914 9.361940 8.391793 8.943394 2.659922 4.055509 2.520805 3.102929 3.862752 2.695268 0.000000 4.677836 5.361432 9.875293 9.237112 3.491283 3.976002 2.184412 3.517394 1.106158 2.194290 5.359570 8.893057 7.531342 6.585868 5.283057 7.553575 6.463357 10.059113 9.096418 9.241897 3.842157 4.167862 2.530651 2.511630 4.368329 3.866808 1.778367 0.000000 4.503770 4.166879 10.681039 10.553259 3.397096 2.834607 2.842966 2.184773 2.180824 1.109292 5.691185 9.894397 8.382910 6.767349 6.146506 8.022330 7.516446 10.810546 10.386011 10.315995 4.073657 2.649115 3.848466 2.666980 2.510835 3.104492 3.093259 2.494511 0.000000 5.357658 4.605182 11.554284 11.213321 3.959619 3.499798 3.516621 2.185520 2.191986 1.106244 6.410990 10.427949 8.962460 7.670912 6.545452 8.834493 7.891106 11.363117 10.690026 11.012951 4.183909 3.827218 4.365176 3.846294 2.551124 2.511409 2.495826 2.546598 1.777906 0.000000 2.371894 0.992810 8.412929 9.065420 2.575957 1.996989 4.028443 3.280118 4.807316 4.522584 3.413716 7.456646 5.977997 4.065817 4.333932 5.323214 5.534065 7.745233 8.239621 8.302890 2.833089 2.401886 4.710527 4.256661 3.579126 3.501367 5.043167 5.829614 4.789917 5.414180 0.000000 2.564007 4.758148 4.845656 5.958082 4.049326 4.732894 4.782466 6.231169 6.279270 6.758302 2.167050 4.764881 3.462423 1.094500 3.430307 2.182229 3.905433 5.087836 6.037654 5.112443 4.539170 4.580398 4.753407 4.638927 6.845584 6.605998 6.677400 6.931112 6.757718 7.843554 3.903447 0.000000 2.801863 4.594486 6.411406 5.955868 2.666728 4.130468 3.002723 4.841224 3.926118 5.035157 2.192832 4.767189 3.448501 3.447748 1.093648 3.912189 2.166818 5.766537 4.912376 5.615675 2.143532 4.790446 2.444166 3.857752 5.885257 4.623333 3.618280 4.585559 5.659637 5.806587 4.426745 4.346320 0.000000 4.543622 6.877231 2.518971 4.060337 5.892749 6.897719 6.460100 8.309011 7.959237 8.746506 3.430349 2.776726 2.183873 2.158467 3.913297 1.094726 3.424776 2.895242 4.287564 2.976061 6.074499 6.921905 6.041473 6.488150 9.052846 8.493998 8.159021 8.511629 8.872245 9.788125 6.023394 2.500105 5.006695 0.000000 4.652208 6.728852 4.922747 4.096571 5.009623 6.462926 5.249224 7.287069 6.239624 7.459864 3.423526 2.818396 2.180379 3.904395 2.156030 3.428687 1.093650 3.997119 2.515720 3.811431 4.535707 7.027806 4.432510 5.925807 8.312010 7.025315 5.890486 6.711598 8.032617 8.210854 6.341087 4.998646 2.458060 4.344219 0.000000 6.364436 8.119104 3.848559 4.570256 7.339547 8.437411 8.110130 9.622766 9.347352 10.238653 5.087814 2.183491 2.798785 4.512957 4.731122 3.385161 3.658275 1.104515 2.766835 3.503219 6.979521 8.870545 7.568468 8.559697 10.434874 9.407956 9.136075 10.011352 10.696573 11.122715 7.375758 5.243043 5.546131 3.418484 3.891023 0.000000 7.562488 9.617361 3.018363 3.777608 8.609345 9.794397 9.176098 11.015937 10.479241 11.483235 6.215668 2.203985 3.518198 5.455639 5.861962 4.102023 4.613744 1.105081 2.756834 2.813646 8.358639 10.118197 8.513356 9.519424 11.864846 10.880953 10.332873 11.016621 11.861821 12.395094 8.846116 6.123931 6.726029 3.805043 4.747150 1.793320 0.000000 6.303932 8.340164 2.518581 4.065721 7.518839 8.569226 8.198248 9.906674 9.598091 10.454144 5.059126 2.218794 2.803286 4.057887 5.082704 2.779793 4.116658 1.100401 3.506432 2.829477 7.420627 8.782279 7.682541 8.421506 10.676468 9.890072 9.590177 10.196940 10.734861 11.432774 7.491834 4.548747 6.085839 2.257122 4.651086 1.790414 1.783075 0.000000 6.581830 8.879908 4.091040 2.602008 7.118339 8.593831 7.183585 9.474946 8.220479 9.533819 5.238042 2.209252 2.880088 5.243111 4.211488 4.244572 2.872984 3.506723 1.102318 2.706736 6.758400 9.041757 6.245410 7.707252 10.505751 9.266169 7.926405 8.523960 10.021634 10.290122 8.398815 6.269212 4.655051 4.744358 2.267191 3.802414 3.760358 4.382799 0.000000 7.672802 9.857891 3.891427 2.976879 8.387520 9.779656 8.658009 10.769150 9.767402 10.993429 6.276649 2.185292 3.533820 5.985556 5.428340 4.748084 4.015707 2.728124 1.103993 2.758004 8.002464 10.224121 7.797201 9.151944 11.748909 10.532083 9.470673 10.156521 11.479697 11.785961 9.268624 6.919864 6.012402 4.930534 3.596330 3.071727 2.491765 3.746689 1.777775 0.000000 6.501857 8.417032 4.589700 3.914913 7.072257 8.421936 7.498108 9.332189 8.513828 9.667146 5.169685 2.190204 2.835377 5.163978 4.173032 4.173979 2.856415 2.792875 1.104197 3.464639 6.541172 8.994469 6.723959 8.131633 10.300447 8.993825 8.116509 9.020959 10.254234 10.416535 7.898899 6.182502 4.633557 4.678153 2.314191 2.573467 3.130099 3.814124 1.801298 1.786801 0.000000 7.208367 9.850778 0.995854 2.369581 8.385057 9.589842 8.473546 10.888592 9.925862 10.983676 6.022388 3.313403 3.933342 5.015362 6.072386 3.860905 5.142989 3.753754 4.428626 1.965415 8.590363 9.533337 7.762618 8.407222 11.733784 11.106756 10.136247 10.183553 11.037297 11.985348 9.077416 5.388001 7.038615 3.260517 5.607258 4.827286 3.853338 3.478534 4.627584 4.511347 5.382305 0.000000 C16H22O4 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 0 256.16879999999986 AuxInfo=1/0/N:18,19,10,9,8,7,16,17,14,15,13,11,6,5,20,12,2,3,4,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:42OOOO1CCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;;s12;s11;s11;s13s14;s13s15;s12;s12;s3s4s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8503866 0.1269003 0.1217480 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= 13530 NPrTT= 68382 LenC2= 11396 LenP2D= 36097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.60D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.185585254742 -922.211799808680 -0.026214553938 -922.483071420558 -0.271271611878 -921.171179437585 1.311891982973 -922.473824729481 -1.302645291896 -922.622845167791 -0.149020438311 -922.623912424181 -0.001067256389 -922.624466822899 -0.000554398718 -922.624571614211 -0.000104791312 -922.624577470923 -0.000005856711 -922.624569689909 0.000007781014 -922.624569768752 -0.000000078843 -922.624570041233 -0.000000272481 -922.624570272785 -0.000000231552 -922.624570326542 -0.000000053758 -922.624570328906 -0.000000002364 -922.624570329129 -0.000000000223 -922.624570329165 -0.000000000037 -922.624570329 18 9.180672256617e+02 -5.249538120574e+03 1.860488411936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086276. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.45D+02 9.52D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.02D+02 3.09D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.30D-01 3.86D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 7.75D-05 5.88D-04. 72 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.09D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.43D-13 8.82D-08. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 7.52D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.177 2.667 161.188 -0.314 13.112 145.117 375.703 -3.814 304.008 0.542 50.869 263.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3455.400S 2017-10-16T07:47:55.000+02:00 -18.81189 -18.79453 -18.76672 -18.75129 -10.03597 -9.96772 -9.95982 -9.94940 -9.94241 -9.91790 -9.91057 -9.90975 -9.90698 -9.90550 -9.90373 -9.90316 -9.89960 -9.89504 -9.89055 -9.88943 -1.01723 -0.96963 -0.93599 -0.92017 -0.78759 -0.76082 -0.74367 -0.68947 -0.68032 -0.67367 -0.65192 -0.62562 -0.60204 -0.57749 -0.55781 -0.54789 -0.53791 -0.51073 -0.50940 -0.48493 -0.45887 -0.45443 -0.42632 -0.42344 -0.41621 -0.41293 -0.40904 -0.39998 -0.39452 -0.38432 -0.38005 -0.37603 -0.35926 -0.35541 -0.35418 -0.35243 -0.34402 -0.33814 -0.33423 -0.32770 -0.31762 -0.31517 -0.30463 -0.30074 -0.29734 -0.29648 -0.28612 -0.27797 -0.27507 -0.27440 -0.26453 -0.23347 -0.22950 -0.21486 -0.19440 -0.05762 -0.04167 -0.02343 0.03233 0.03560 0.07617 0.08032 0.08270 0.09136 0.09996 0.10265 0.10801 0.11072 0.11368 0.11907 0.12530 0.12985 0.13239 0.13891 0.14340 0.14656 0.15468 0.15916 0.16556 0.16663 0.16817 0.17944 0.18103 0.18392 0.18918 0.19154 0.19430 0.19946 0.21073 0.21178 0.21779 0.21986 0.22183 0.23470 0.24081 0.24548 0.25357 0.25457 0.26090 0.27598 0.28275 0.29696 0.29915 0.30085 0.30633 0.31411 0.31882 0.32735 0.33430 0.33704 0.34662 0.34955 0.35614 0.36454 0.36993 0.37785 0.37983 0.38249 0.39280 0.39902 0.40297 0.41223 0.41789 0.42478 0.42950 0.43575 0.43897 0.44536 0.45506 0.46830 0.47344 0.48285 0.48579 0.49124 0.50088 0.50752 0.51153 0.52179 0.54422 0.56241 0.57216 0.60582 0.61249 0.61787 0.62163 0.63585 0.64483 0.67835 0.68935 0.69255 0.72654 0.74469 0.76585 0.76865 0.79162 0.79997 0.82232 0.83715 0.83931 0.85477 0.85819 0.88994 0.90601 0.91403 0.92884 0.93269 0.94459 0.96228 0.97152 0.97457 0.97895 0.99566 1.01220 1.02613 1.05148 1.06427 1.08739 1.09346 1.10367 1.11190 1.11803 1.12655 1.13147 1.14690 1.15879 1.16670 1.17428 1.19559 1.20446 1.22507 1.23182 1.24251 1.26601 1.30079 1.34124 1.35513 1.41906 1.43716 1.45190 1.51243 1.60794 1.72181 1.75786 1.85254 22.29777 22.44939 22.44981 22.55480 22.56884 22.57765 22.58989 22.59831 22.62990 22.63821 22.65547 22.66424 22.67931 22.70124 22.73001 22.79218 41.45563 41.54057 41.54722 41.59210 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 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 -0.319682 -0.446255 -0.430350 -0.225787 -0.015483 -0.120165 -0.461405 -0.431673 -0.393565 -0.396783 0.391154 0.055570 0.427188 -0.436383 -0.374972 -0.339228 -0.410091 -0.690335 -0.759153 0.169581 0.213109 0.201692 0.235163 0.214632 0.227313 0.209475 0.196718 0.208843 0.198447 0.208937 0.350005 0.249141 0.239957 0.259494 0.248172 0.221305 0.213834 0.242790 0.246132 0.229209 0.216937 0.376511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.319682 -0.096250 -0.053839 -0.225787 0.197626 0.081528 -0.011610 0.005115 0.011995 0.010600 0.391154 0.055570 0.427188 -0.187242 -0.135015 -0.079734 -0.161919 -0.012405 -0.066874 0.169581 0.00000 8.11808826e-02 2.80318770e-01 -1.13866550e-01 2.57176876e+02 2.66748200e+00 1.61188469e+02 -3.14120752e-01 1.31119674e+01 1.45116720e+02 -9.7296 -4.8042 -0.0005 -0.0004 0.0004 7.9407 24.3427 39.6593 48.9977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8502 38.8661 48.7890 55.3638 64.4100 90.2029 123.8386 138.1364 171.3136 183.4375 216.7156 221.6774 253.3884 265.7706 286.0634 305.2356 314.5145 342.0391 354.3349 365.1778 387.1207 392.3697 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