Gaussian 09 GINC-KIMIK2069 CBGUSER 000190781 EM64L-G09RevD.01 18-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 288.1675999999998 0 1 AuxInfo=1/0/N:19,21,22,16,11,14,18,12,13,8,9,15,17,20,10,7,4,5,6,1,2,3/CRV:4.3,7.3,9.3,12.3,13.3,14.3,17.1,19.1/rA:44OOOO1OO1CCCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s7;s9;s9;s4s8;s11s13;s3s10;s15s17;s13;s5s6s14;s2;s3;s8;s9;s10;s11;s11;s12;s12;s14;s14;s16;s18;s19;s19;s19;s1;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1022.inp" -scrdir="/scratch/" chk=000190781.chk nprocshared=4 mem=3GB #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 000190781 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 16 16 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 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 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 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 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 19 19 19 21 21 21 22 22 22 10 37 12 21 17 22 15 20 44 20 8 9 10 12 11 15 23 13 14 24 17 25 16 26 27 28 29 16 19 20 30 31 18 32 18 33 34 35 36 38 39 40 41 42 43 1.4155 1.0134 1.4549 1.4424 1.3569 1.4555 1.213 1.3803 0.994 1.2077 1.5499 1.5582 1.563 1.5494 1.5389 1.5385 1.121 1.5181 1.5449 1.127 1.5245 1.1283 1.495 1.1121 1.1145 1.1052 1.1035 1.3405 1.4924 1.4976 1.1151 1.1168 1.4609 1.0902 1.3535 1.0924 1.1002 1.1044 1.0965 1.0939 1.0976 1.0945 1.0969 1.0932 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 17 20 8 8 8 9 9 10 7 7 7 11 11 15 7 7 7 13 13 14 1 1 1 7 7 17 8 8 8 16 16 26 2 2 2 7 7 28 9 9 16 9 9 9 20 20 30 4 4 8 11 11 13 3 3 10 15 15 17 13 13 13 34 34 35 5 5 6 2 2 2 38 38 39 3 3 3 41 41 42 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 21 22 44 9 10 12 10 12 12 11 15 23 15 23 23 13 14 24 14 24 24 7 17 25 17 25 25 16 26 27 26 27 27 7 28 29 28 29 29 16 19 19 20 30 31 30 31 31 8 18 18 13 32 32 10 18 18 17 33 33 34 35 36 35 36 36 6 14 14 38 39 40 39 40 40 41 42 43 42 43 43 111.3638 113.4029 120.0628 112.8695 109.8149 108.4046 109.0633 110.4384 108.9786 110.1224 112.5033 111.6733 108.0666 110.506 107.6412 106.1311 110.5044 113.0129 106.5756 108.6035 109.0423 109.0207 112.703 112.0167 102.5715 111.1017 110.1493 107.8649 114.4705 108.8075 109.7877 110.0089 109.1963 104.0569 105.6818 107.6069 109.7052 111.8413 112.1295 109.6934 122.0134 115.6152 122.3703 112.103 110.4836 111.5642 108.6254 109.0851 104.6783 120.9264 123.1505 115.907 124.5797 114.1274 121.2726 123.1063 114.6302 122.1814 123.344 115.6418 121.014 110.6018 112.363 112.8882 106.1608 107.3479 107.1109 119.3712 109.0611 131.5563 110.7115 102.7 110.1964 111.2117 111.26 110.4582 101.2779 111.1252 109.4199 111.8964 112.0075 110.7537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 21 21 21 12 12 12 22 22 17 17 17 44 44 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 15 15 15 23 23 23 7 7 11 11 23 23 7 7 14 14 24 24 7 7 7 13 13 13 24 24 24 1 1 7 7 25 25 8 8 26 26 27 27 9 9 19 19 9 9 9 16 16 16 9 9 30 30 31 31 4 4 8 8 3 3 10 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 10 10 10 12 12 12 21 21 21 17 17 22 22 22 20 20 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 18 7 17 25 7 28 29 38 39 40 10 18 41 42 43 6 14 11 15 23 11 15 23 11 15 23 13 14 24 13 14 24 13 14 24 1 17 25 1 17 25 1 17 25 2 28 29 2 28 29 2 28 29 16 26 27 16 26 27 16 26 27 4 18 4 18 4 18 16 19 16 19 16 19 20 30 31 20 30 31 20 30 31 3 18 3 18 3 18 13 32 13 32 13 32 11 32 11 32 34 35 36 34 35 36 5 6 5 6 5 6 17 33 17 33 15 33 15 33 -37.6389 88.5278 -156.0548 169.0175 -71.3452 47.9429 -63.0304 178.1717 60.4832 0.5932 -176.1752 169.4225 50.4283 -72.1881 -0.5845 -179.493 56.2965 -178.7676 -62.4009 177.0323 -58.0318 58.3348 -63.0607 61.8752 178.2419 -52.6387 69.2915 -170.9817 -172.1382 -50.208 69.5188 66.7703 -171.2995 -51.5727 178.5114 51.8545 -67.6081 -61.1401 172.203 52.7403 59.2686 -67.3883 173.1491 177.077 60.2691 -63.4354 57.2019 -59.6061 176.6895 -64.0825 179.1095 55.4051 -32.2193 -155.7329 90.9875 -157.7922 78.6942 -34.5854 86.7272 -36.7865 -150.066 -145.1912 36.2234 -19.1515 162.2631 97.2711 -81.3143 27.4092 -152.2123 -97.0816 83.297 144.2354 -35.3861 138.5467 -100.142 15.8651 -98.4616 22.8497 138.8568 20.235 141.5463 -102.4465 31.0494 -152.4218 158.083 -25.3881 -81.099 95.4299 5.2508 -176.379 128.1173 -53.5124 -118.2739 60.0964 -3.1548 178.5854 176.441 -1.8187 84.1039 -34.3328 -155.5999 -95.516 146.0473 24.7801 -148.2595 33.0116 89.3664 -89.3625 -24.1841 157.087 173.9892 -5.8602 -7.4602 172.6904 178.9666 -1.1919 2.1649 -177.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14194 LenP2D= 45538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.10D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00294 0.00436 0.00560 0.00608 0.00830 0.00925 0.00961 0.01129 0.01157 0.01161 0.01272 0.01394 0.01628 0.01735 0.02003 0.02028 0.02213 0.02351 0.02710 0.03048 0.03241 0.03480 0.04105 0.04296 0.04398 0.04713 0.04910 0.04995 0.05264 0.05538 0.05612 0.05663 0.05879 0.05948 0.06393 0.06545 0.07037 0.07237 0.07880 0.08710 0.09371 0.09600 0.10063 0.10084 0.10530 0.10651 0.10707 0.11367 0.12701 0.13129 0.13738 0.14361 0.15360 0.15918 0.15936 0.15982 0.15986 0.15996 0.16000 0.16003 0.16012 0.16077 0.16199 0.16502 0.17352 0.18244 0.19326 0.19813 0.21115 0.22266 0.22874 0.23691 0.23883 0.24370 0.24735 0.24917 0.25044 0.25324 0.26161 0.26486 0.27493 0.27856 0.28272 0.28623 0.29336 0.30074 0.30704 0.30948 0.31549 0.31785 0.31897 0.32088 0.32120 0.32311 0.32396 0.33034 0.33157 0.33262 0.33362 0.33651 0.33960 0.34025 0.34046 0.34163 0.34236 0.34337 0.34417 0.34537 0.34773 0.35424 0.37171 0.37367 0.38789 0.39977 0.42287 0.46066 0.48510 0.48909 0.49418 0.51654 0.52712 0.54112 0.63008 0.82843 1.00173 RFO step: Lambda=-1.17013230D-06. 1 2 3 0.00149750 0.00000126 0.00000000 0.00000103 0.00000034 0.00000034 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 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 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 2.76675 1.91267 2.79847 2.76672 2.61044 2.80306 2.40762 2.65555 1.88195 2.36020 2.95532 2.97389 2.96612 2.93937 2.92093 2.92600 2.10291 2.89625 2.96659 2.09469 2.90075 2.09384 2.85576 2.08987 2.09711 2.09135 2.09481 2.57236 2.86712 2.86886 2.08882 2.08275 2.75606 2.07820 2.60558 2.06838 2.09392 2.09355 2.08563 2.09516 2.08003 2.09342 2.08103 2.08400 2.07696 1.85764 1.97402 2.13390 1.89427 1.92656 1.89249 1.88621 1.93121 1.89253 1.93450 1.97850 1.95677 1.85325 1.93617 1.88451 1.84622 1.94963 1.99007 1.87874 1.90904 1.87756 1.85272 1.94298 1.97088 1.83576 1.95071 1.89484 1.86154 1.97765 1.90020 1.91466 1.92978 1.92011 1.81432 1.90566 1.89471 1.89943 1.91959 1.93809 1.90573 2.13322 2.02166 2.12823 1.96816 1.88786 1.95419 1.84831 1.93300 1.86561 2.10215 2.13245 2.04788 2.18127 2.02758 2.07351 2.11812 2.03224 2.13219 2.13673 2.05499 2.09061 1.93384 1.95874 1.94722 1.84979 1.88875 1.88127 2.12828 1.95977 2.19438 1.93912 1.85844 1.92582 1.91755 1.90911 1.91325 1.81165 1.94304 1.92611 1.93111 1.95001 1.90130 -0.61684 1.59411 -2.66574 3.12408 -1.06639 1.00600 -1.06665 3.12898 1.05392 0.25109 -2.85284 2.74589 0.66799 -1.44552 -0.07473 3.10651 0.97836 -3.09600 -1.08780 3.09648 -0.97789 1.03031 -1.08864 1.12019 3.12838 -0.82761 1.34778 -2.88506 -2.92258 -0.74718 1.30316 1.23551 -2.87228 -0.82193 3.11401 0.89205 -1.15645 -1.05392 3.00730 0.95880 1.04629 -1.17567 3.05902 -3.07757 1.12830 -0.98313 1.11703 -0.96028 -3.07172 -1.00605 -3.08336 1.08839 -0.63275 -2.78781 1.52059 -2.85241 1.27571 -0.69907 1.41525 -0.73982 -2.71460 -2.60287 0.57838 -0.37135 2.80990 1.66783 -1.43410 0.38571 -2.74243 -1.83422 1.32082 2.44387 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0.00024 0.00040 0.00021 0.00006 0.00000 0.00013 -0.00002 -0.00007 0.00018 0.00003 -0.00003 0.00072 0.00067 0.00076 0.00097 0.00091 0.00101 0.00090 0.00085 0.00095 0.00022 0.00083 0.00023 0.00083 0.00035 0.00095 0.00081 0.00116 0.00060 0.00095 0.00049 0.00084 0.00022 0.00041 0.00041 0.00035 0.00053 0.00054 0.00027 0.00046 0.00046 0.00090 -0.00011 0.00117 0.00016 0.00107 0.00006 -0.00005 -0.00038 0.00007 -0.00026 -0.00002 -0.00035 -0.00073 -0.00039 -0.00110 -0.00077 0.00624 0.00652 0.00610 0.00659 0.00687 0.00645 0.00005 0.00001 -0.00003 -0.00007 0.00010 0.00006 -0.00018 -0.00019 -0.00079 -0.00081 -0.00074 -0.00073 0.00023 0.00024 0.00008 0.00007 -0.00007 0.00000 -0.00011 -0.00006 0.00003 0.00018 -0.00002 -0.00006 -0.00001 0.00033 -0.00023 -0.00031 0.00010 0.00009 -0.00005 -0.00010 -0.00016 -0.00004 -0.00015 -0.00008 0.00008 -0.00004 -0.00001 -0.00001 0.00001 0.00010 0.00016 0.00008 -0.00006 0.00000 0.00003 -0.00001 0.00006 -0.00002 -0.00007 -0.00011 0.00001 -0.00002 -0.00003 0.00000 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0.00021 0.00056 0.00084 0.00072 0.00106 0.00090 0.00078 0.00112 0.00078 0.00066 0.00100 0.00014 -0.00006 -0.00016 0.00007 -0.00013 -0.00023 0.00036 0.00016 0.00006 -0.00018 -0.00028 -0.00022 -0.00012 -0.00022 -0.00016 -0.00002 -0.00012 -0.00007 -0.00076 -0.00093 -0.00076 -0.00093 -0.00098 -0.00115 0.00047 0.00019 -0.00011 -0.00039 -0.00038 -0.00066 0.00035 0.00050 0.00080 0.00062 0.00077 0.00107 0.00057 0.00072 0.00102 0.00010 -0.00114 0.00031 -0.00094 0.00015 -0.00110 0.00048 0.00022 0.00048 0.00021 0.00060 0.00033 -0.00067 -0.00041 -0.00038 -0.00012 0.00245 0.00264 0.00237 0.00217 0.00236 0.00209 -0.00244 -0.00132 -0.00249 -0.00137 -0.00210 -0.00098 0.00032 0.00010 0.00049 0.00027 -0.00073 -0.00051 0.00046 0.00069 2.76683 1.91274 2.79840 2.76672 2.61034 2.80301 2.40765 2.65572 1.88193 2.36014 2.95531 2.97422 2.96589 2.93906 2.92104 2.92608 2.10286 2.89616 2.96644 2.09464 2.90060 2.09376 2.85585 2.08983 2.09710 2.09134 2.09483 2.57246 2.86727 2.86893 2.08876 2.08275 2.75609 2.07819 2.60564 2.06836 2.09385 2.09344 2.08564 2.09514 2.08000 2.09342 2.08101 2.08399 2.07695 1.85852 1.97402 2.13388 1.89445 1.92651 1.89282 1.88627 1.93108 1.89270 1.93413 1.97845 1.95662 1.85352 1.93638 1.88426 1.84615 1.94961 1.99061 1.87812 1.90889 1.87742 1.85307 1.94330 1.97103 1.83573 1.95029 1.89497 1.86139 1.97771 1.90010 1.91454 1.92988 1.92011 1.81437 1.90540 1.89487 1.89946 1.91988 1.93782 1.90579 2.13324 2.02150 2.12837 1.96837 1.88777 1.95483 1.84838 1.93216 1.86560 2.10212 2.13245 2.04791 2.18119 2.02776 2.07340 2.11794 2.03235 2.13221 2.13680 2.05493 2.09059 1.93394 1.95842 1.94721 1.84975 1.88865 1.88166 2.12828 1.95968 2.19442 1.93915 1.85846 1.92578 1.91758 1.90908 1.91324 1.81171 1.94304 1.92603 1.93117 1.95003 1.90124 -0.61540 1.59537 -2.66460 3.12330 -1.06689 1.00569 -1.06668 3.12888 1.05384 0.24969 -2.85307 2.74612 0.66812 -1.44527 -0.07548 3.10683 0.97834 -3.09589 -1.08767 3.09647 -0.97776 1.03045 -1.08887 1.12009 3.12830 -0.82777 1.34784 -2.88466 -2.92302 -0.74741 1.30328 1.23551 -2.87207 -0.82138 3.11485 0.89277 -1.15539 -1.05302 3.00808 0.95992 1.04707 -1.17500 3.06002 -3.07743 1.12824 -0.98329 1.11710 -0.96041 -3.07195 -1.00569 -3.08320 1.08845 -0.63292 -2.78809 1.52037 -2.85253 1.27550 -0.69923 1.41523 -0.73994 -2.71467 -2.60363 0.57745 -0.37212 2.80896 1.66685 -1.43525 0.38618 -2.74224 -1.83434 1.32043 2.44349 -0.68494 1.58738 -2.65762 -0.60617 -2.49862 -0.46044 1.59101 -0.47768 1.56051 -2.67123 0.55230 -2.63038 2.75935 -0.42333 -1.45556 1.64495 0.16199 -3.02413 2.30073 -0.88540 -1.98823 1.10883 -0.04256 -3.13855 3.08506 -0.01093 1.10568 -0.95816 -3.07188 -2.02278 2.19656 0.08284 -2.16058 1.02358 2.06119 -1.03784 0.04516 -3.05387 3.11925 -0.06717 -0.06257 3.03420 3.08759 -0.00830 -0.01482 -3.11070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000053 0.008348 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271732e-06 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 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 19 19 19 21 21 21 22 22 22 10 37 12 21 17 22 15 20 44 20 8 9 10 12 11 15 23 13 14 24 17 25 16 26 27 28 29 16 19 20 30 31 18 32 18 33 34 35 36 38 39 40 41 42 43 1.4641 1.0121 1.4809 1.4641 1.3814 1.4833 1.2741 1.4053 0.9959 1.249 1.5639 1.5737 1.5696 1.5554 1.5457 1.5484 1.1128 1.5326 1.5699 1.1085 1.535 1.108 1.5112 1.1059 1.1097 1.1067 1.1085 1.3612 1.5172 1.5181 1.1054 1.1021 1.4584 1.0997 1.3788 1.0945 1.1081 1.1079 1.1037 1.1087 1.1007 1.1078 1.1012 1.1028 1.0991 -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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 10 12 17 20 8 8 8 9 9 10 7 7 7 11 11 15 7 7 7 13 13 14 1 1 1 7 7 17 8 8 8 16 16 26 2 2 2 7 7 28 9 9 16 9 9 9 20 20 30 4 4 8 11 11 13 3 3 10 15 15 17 13 13 13 34 34 35 5 5 6 2 2 2 38 38 39 3 3 3 41 41 42 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 21 22 44 9 10 12 10 12 12 11 15 23 15 23 23 13 14 24 14 24 24 7 17 25 17 25 25 16 26 27 26 27 27 7 28 29 28 29 29 16 19 19 20 30 31 30 31 31 8 18 18 13 32 32 10 18 18 17 33 33 34 35 36 35 36 36 6 14 14 38 39 40 39 40 40 41 42 43 42 43 43 106.4349 113.1028 122.2633 108.5339 110.3839 108.4316 108.0716 110.6505 108.434 110.8388 113.3595 112.1148 106.1833 110.9344 107.9743 105.7804 111.7054 114.0226 107.6438 109.3797 107.5762 106.1528 111.3248 112.9232 105.1815 111.7675 108.5666 106.6581 113.3109 108.8732 109.7021 110.5683 110.0142 103.953 109.1864 108.5591 108.8293 109.9842 111.0445 109.1902 122.2243 115.8324 121.9387 112.7673 108.1664 111.9666 105.9003 110.753 106.8916 120.4443 122.1802 117.3348 124.9778 116.1718 118.8033 121.3591 116.4386 122.1655 122.4256 117.7421 119.7833 110.8011 112.2274 111.5676 105.9851 108.2174 107.7889 121.9415 112.2863 125.7286 111.1033 106.4807 110.3414 109.8676 109.384 109.6213 103.7997 111.3282 110.3578 110.6446 111.7274 108.9364 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 37 37 37 21 21 21 12 12 12 22 22 17 17 17 44 44 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 15 15 15 23 23 23 7 7 11 11 23 23 7 7 14 14 24 24 7 7 7 13 13 13 24 24 24 1 1 7 7 25 25 8 8 26 26 27 27 9 9 19 19 9 9 9 16 16 16 9 9 30 30 31 31 4 4 8 8 3 3 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 10 10 10 12 12 12 21 21 21 17 17 22 22 22 20 20 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 7 17 25 7 28 29 38 39 40 10 18 41 42 43 6 14 11 15 23 11 15 23 11 15 23 13 14 24 13 14 24 13 14 24 1 17 25 1 17 25 1 17 25 2 28 29 2 28 29 2 28 29 16 26 27 16 26 27 16 26 27 4 18 4 18 4 18 16 19 16 19 16 19 20 30 31 20 30 31 20 30 31 3 18 3 18 3 18 13 32 13 32 13 32 11 32 11 32 34 35 36 34 35 36 5 6 5 6 5 6 17 33 17 33 15 33 15 -35.3425 91.3359 -152.7359 178.9967 -61.0999 57.6398 -61.1148 179.2771 60.3851 14.3864 -163.4559 157.3279 38.2733 -82.8223 -4.2815 177.99 56.0557 -177.388 -62.3266 177.415 -56.0287 59.0327 -62.3744 64.1819 179.2432 -47.4187 77.2223 -165.3017 -167.4513 -42.8103 74.6657 70.7896 -164.5693 -47.0933 178.4197 51.1108 -66.2596 -60.3853 172.3058 54.9354 59.9482 -67.3607 175.2689 -176.3317 64.6469 -56.3292 64.0012 -55.0202 -175.9963 -57.6423 -176.6637 62.3601 -36.2537 -159.7298 87.1235 -163.4309 73.093 -40.0537 81.0877 -42.3884 -155.5351 -149.1336 33.1387 -21.2771 160.9952 95.5596 -82.1681 22.0997 -157.1297 -105.0933 75.6773 140.0232 -39.2062 90.9301 -152.2996 -34.7771 -143.1959 -26.4256 91.0969 -27.4012 89.3691 -153.1084 31.6384 -150.644 158.081 -24.2013 -83.4063 94.3114 9.254 -173.2824 131.7947 -50.7417 -113.9515 63.5121 -2.3998 -179.8021 176.7828 -0.6194 63.2107 -55.0497 -176.1415 -116.0211 125.7186 4.6267 -123.6519 58.7225 118.2405 -59.3851 2.7078 -174.9178 178.7013 -3.8541 -3.6133 173.8313 176.9478 -0.4462 -0.8756 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 288.1675999999998 AuxInfo=1/0/N:19,21,22,16,11,14,18,12,13,8,9,15,17,20,10,7,4,5,6,1,2,3/CRV:4.3,7.3,9.3,12.3,13.3,14.3,17.1,19.1/rA:44OOOO1OO1CCCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s7;s9;s9;s4s8;s11s13;s3s10;s15s17;s13;s5s6s14;s2;s3;s8;s9;s10;s11;s11;s12;s12;s14;s14;s16;s18;s19;s19;s19;s1;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.596327 0.000000 2.877056 4.491456 0.000000 5.463624 5.258660 4.634600 0.000000 4.324884 5.741767 6.400645 7.602724 0.000000 4.502926 4.876340 7.117647 7.783965 2.235821 0.000000 2.480797 2.394954 3.807008 3.618658 4.632769 4.430142 0.000000 3.802712 3.768757 4.244714 2.399233 5.332389 5.387759 1.549943 0.000000 3.006206 2.810105 5.075990 4.883004 3.650562 2.998475 1.558203 2.543165 0.000000 1.415486 2.910495 2.534787 4.180193 4.370932 4.742975 1.563002 2.524882 2.563574 0.000000 5.041436 4.329506 5.709479 2.760765 6.078062 5.726636 2.568325 1.538888 2.995145 3.919389 0.000000 2.976927 1.454854 4.171219 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4.358320 3.808209 2.468668 0.000000 3.411421 2.116960 3.815993 3.441989 5.954997 5.926200 2.210560 2.742653 3.519809 2.850204 3.374840 1.108526 4.087438 4.814780 2.654650 4.026180 2.818610 2.728900 5.322000 5.441504 2.687956 4.852632 3.754115 3.696456 3.869258 4.327389 3.061938 1.805581 0.000000 4.409845 5.035674 6.502113 6.403082 3.109617 2.750321 3.517262 4.002665 2.183637 4.049965 4.301608 4.714014 2.518914 1.105353 5.469127 3.516628 5.455243 5.986767 2.769876 2.108555 6.374038 6.562364 3.590876 2.674524 3.601371 4.746642 5.271758 4.813898 5.647994 0.000000 3.671486 4.836024 5.110268 5.190185 2.457043 3.336305 2.752511 2.952554 2.230154 2.890054 3.765191 4.261908 3.065162 1.102145 4.191967 3.646882 4.075201 4.561849 4.007881 2.169152 6.277367 5.286217 2.252865 3.060378 2.175371 4.110989 4.771404 4.645933 4.942440 1.773271 0.000000 6.320517 5.254338 7.677384 4.956800 6.773719 6.318009 3.985117 3.545882 3.527570 5.493244 2.226924 4.229544 2.122475 4.387700 4.759551 1.099735 6.311053 6.007121 2.713140 5.802463 6.017154 8.467063 3.913886 4.203983 5.698802 2.537727 2.605592 3.454002 4.892303 4.208513 4.569551 0.000000 4.606288 5.136707 2.553728 2.649645 6.380879 7.505680 3.999148 3.557607 5.529027 3.544630 4.728865 4.228457 6.326294 6.077564 2.193452 6.006613 2.144392 1.094541 7.802652 6.609252 5.870298 4.009966 3.910866 6.088016 4.005783 5.043265 4.676067 4.987102 3.458302 7.056092 5.573959 6.915689 0.000000 5.320318 4.157457 7.752472 7.087674 5.809160 4.238979 4.148287 4.948366 2.887337 5.326151 4.552532 4.179657 2.173419 3.751256 6.336524 3.221555 6.640121 7.017565 1.108053 4.442601 4.858128 8.035661 5.314491 2.546111 5.609989 5.368366 4.947904 3.656171 5.254262 3.456724 4.667178 3.444983 8.071223 0.000000 5.541831 5.160906 7.917925 7.245695 5.039089 3.741330 4.368447 4.936927 2.848734 5.375882 4.638819 4.980971 2.191113 2.937314 6.467915 3.290267 6.785188 7.192305 1.107861 3.745367 6.173631 8.093420 4.922936 2.903523 5.301558 5.205471 5.366186 4.647371 6.046618 2.188994 3.773975 3.539487 8.279082 1.769535 0.000000 6.440509 5.421652 8.543360 6.944496 6.492328 5.335967 4.726746 4.981381 3.534651 6.075043 4.158715 4.986378 2.179700 4.153169 6.426348 2.647622 7.287164 7.401891 1.103665 5.238768 6.177217 8.987131 5.203975 3.730294 6.198355 4.668810 4.647898 4.292178 5.959801 3.581328 4.795308 2.372796 8.433239 1.791783 1.786767 0.000000 1.012143 1.674904 3.409670 5.648248 3.990877 3.662548 2.480487 3.961784 2.984113 2.001635 5.010614 2.447602 4.314138 3.748599 4.453209 5.074847 2.918891 3.982178 5.152449 3.514647 2.879957 3.466109 4.423435 2.535316 2.845281 5.979169 5.258592 3.393564 2.917941 4.693829 4.211016 6.087150 4.843319 4.891282 5.430767 6.152729 0.000000 4.199469 2.131122 5.027624 5.833936 7.214611 6.601174 4.161009 5.142851 4.985995 4.495171 5.602757 2.745714 5.572562 6.349067 5.127591 5.833275 4.575199 4.872254 6.351175 6.565171 1.108709 5.681562 6.105471 4.580890 5.589821 6.638257 5.167873 3.118524 2.504258 7.121505 6.789169 6.552346 5.376708 5.837706 7.091591 7.025591 3.295618 0.000000 4.060988 2.066266 5.764434 7.115939 6.839737 5.730978 4.541418 5.859555 4.845571 4.817407 6.313083 3.376690 5.506230 6.093917 6.233575 6.142619 5.359380 5.991697 5.914549 6.027251 1.100705 6.010030 6.683830 4.080026 5.791915 7.411343 6.097880 3.685593 3.679336 6.751690 6.778816 6.845823 6.664292 5.175508 6.508844 6.689133 3.059301 1.808387 0.000000 4.707742 2.120927 6.235569 6.259931 7.288195 6.225192 4.155628 5.166271 4.473377 4.970097 5.217123 2.728008 4.667785 5.965565 5.596496 5.015050 5.490925 5.751997 5.121825 6.336957 1.107790 6.820611 6.131872 3.951475 5.956751 6.297902 4.812645 2.510132 3.062016 6.499921 6.594430 5.545596 6.458875 4.457773 5.956437 5.677604 3.740697 1.808790 1.804901 0.000000 3.865179 5.903621 2.047487 6.691297 5.198608 6.556230 5.538977 6.136502 6.533893 4.027805 7.657484 6.020973 7.959574 6.490953 5.680289 8.372021 3.313729 4.324911 9.094006 5.979982 6.747579 1.101232 6.109888 6.602070 4.113937 8.206375 7.958871 7.120129 5.730305 7.570034 6.219279 9.463901 4.361623 9.135757 9.168383 10.063978 4.527267 6.485941 6.899340 7.760026 0.000000 2.646185 5.093397 2.146235 6.202449 3.390609 4.889247 4.353243 5.065290 5.072924 2.786617 6.581183 5.171747 6.544188 4.799105 5.035440 7.094614 2.722054 3.968359 7.598987 4.221275 6.227331 1.102804 4.876190 5.184708 2.570985 7.138235 7.079487 6.224114 5.188603 5.848875 4.551004 8.192427 4.425812 7.718215 7.553639 8.591548 3.556198 6.244691 6.408141 7.151895 1.812524 0.000000 2.448745 4.412931 2.131313 6.604302 4.511073 5.281807 4.585941 5.585961 5.413968 3.167846 7.011401 4.867107 6.879126 5.573309 5.449699 7.477991 2.983524 4.266548 7.861046 4.945975 5.229252 1.099080 5.739555 5.237234 3.536124 7.755232 7.285842 5.962717 4.769745 6.638749 5.600818 8.562261 4.640439 7.740327 7.964650 8.877805 2.955961 5.129210 5.240363 6.275117 1.821209 1.791879 0.000000 3.415331 5.650939 5.183262 7.745080 0.995885 2.386555 4.769106 5.699746 4.342815 3.851376 6.849868 5.917161 5.687160 3.285529 6.527253 6.678187 4.965279 6.126788 6.173098 1.963724 6.988446 4.371245 5.232301 4.284477 3.148062 7.395310 7.667836 6.657570 6.535349 3.894237 3.441936 7.644512 6.970796 6.352046 5.660933 7.198831 4.231511 7.523801 6.993057 7.664362 5.138517 3.411676 4.399897 0.000000 0.3056994 0.2826924 0.2147343 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= 256 256 257 258 258 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14220 LenP2D= 45569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1072.37157793152 -1072.51884268379 -0.147264752267 -1072.61634535579 -0.097502672001 -1071.79397789872 0.822367457069 -1072.74651271662 -0.952534817901 -1072.80063858217 -0.054125865549 -1072.82108673679 -0.020448154622 -1072.82352064548 -0.002433908687 -1072.82367332767 -0.000152682195 -1072.82369836712 -0.000025039452 -1072.82362389965 0.000074467479 -1072.82362543900 -0.000001539350 -1072.82362457721 0.000000861788 -1072.82362647551 -0.000001898306 -1072.82362652883 -0.000000053320 -1072.82362653330 -0.000000004471 -1072.82362653353 -0.000000000222 -1072.82362653360 -0.000000000069 -1072.82362653361 -0.000000000011 -1072.82362653 19 1.068983888167e+03 -6.576087213347e+03 2.400798633754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00006675e-01 1.20775281e+00 -8.01993049e-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 8 8 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 -0.008509410 0.027838164 -0.023292754 -0.000376338 0.010353921 0.000967883 0.006206106 0.005210971 -0.000416217 0.031927408 -0.079320948 0.004225460 0.008841547 0.012818334 0.026060036 -0.041326860 0.004369865 -0.055250626 0.002848238 -0.003082496 0.008676420 -0.005746981 -0.002010080 0.004455796 0.003165498 0.004944699 -0.011492130 -0.000177203 -0.006614835 0.013131126 0.007000165 -0.009971318 0.003245327 -0.005657496 -0.002135524 0.005131824 -0.005936214 0.010359716 -0.006747559 0.007754277 -0.007098782 0.007388087 -0.026623432 0.073243447 -0.000693901 0.006681828 -0.013374162 0.005536778 -0.006490161 -0.005954537 0.003365642 0.006164211 -0.025874680 0.002034788 -0.014918655 0.003696426 -0.002303943 0.028593597 0.000343726 0.044917795 -0.009275189 0.008384478 -0.003424284 0.014271128 0.009656248 0.000285158 0.002056999 0.001644083 -0.005355121 -0.000300433 -0.009051573 0.009836738 0.008326855 -0.008953526 -0.007456726 0.001355030 0.001008710 -0.002728993 -0.000292179 0.000933204 0.002883218 0.000932139 -0.002684235 0.002801650 0.003434874 -0.001272683 0.001296019 0.000221084 0.003962394 -0.003495844 -0.012085625 0.000119290 -0.004098604 -0.006659200 -0.002393988 -0.002843312 0.002386347 0.002387103 -0.000402579 0.000272117 0.002030050 -0.005509945 0.001595745 0.000010734 -0.000619894 -0.001436517 -0.006387744 -0.000400615 -0.005550688 -0.008137311 0.009213080 0.009613550 -0.000472348 -0.002967861 0.003292307 0.001051227 -0.008415370 0.000055586 -0.005737519 -0.006607968 0.000243028 0.007516767 0.001172938 -0.003442760 0.004655436 0.001432036 -0.000773406 0.006232022 0.000224778 -0.001660917 -0.002242727 -0.003758330 0.079320948 0.014507378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.85510706595 -1072.85520331931 -0.000096253368 -1072.85520145060 0.000001868714 -1072.85565755712 -0.000456106517 -1072.85565732465 0.000000232461 -1072.85565744244 -0.000000117789 -1072.85565983291 -0.000002390463 -1072.85565985507 -0.000000022166 -1072.85565985715 -0.000000002073 -1072.85565985806 -0.000000000911 -1072.85565985809 -0.000000000037 -1072.85565985821 -0.000000000120 -1072.85565986 12 1.067774481366e+03 -6.568924298631e+03 2.397982331240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 -18.812062 -18.807959 -18.797631 -18.764862 -18.751569 -18.734561 -10.038745 -9.985111 -9.974230 -9.970653 -9.959621 -9.959140 -9.950163 -9.941873 -9.923112 -9.922718 -9.919789 -9.912297 -9.900224 -9.899643 -9.897362 -9.892808 -1.015628 -0.983234 -0.963590 -0.935822 -0.927685 -0.923069 -0.794960 -0.747984 -0.718233 -0.710306 -0.685677 -0.659018 -0.648722 -0.631227 -0.620273 -0.602715 -0.569614 -0.549885 -0.534933 -0.525211 -0.492600 -0.473153 -0.467756 -0.452283 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13230 0.85948 0.93712 0.92912 1.31312 1.09112 1.04677 0.52805 0.38769 0.23758 1.13231 0.85952 0.93166 0.91760 1.31691 1.11659 0.99461 0.47495 0.36886 0.23321 1.13231 0.85939 0.94448 0.89968 1.18359 0.97816 1.27017 0.37865 0.15004 0.45958 1.13253 0.85916 0.97443 0.87018 1.29095 1.09850 0.97548 0.40064 0.26778 0.36536 1.13238 0.85935 0.95419 0.89137 1.22973 1.04154 1.17074 0.47613 0.25859 0.41358 1.13254 0.85915 0.97794 0.84693 1.04749 1.23495 1.09416 0.33791 0.37014 0.32337 1.17436 0.81380 0.71304 0.62452 0.86398 0.85531 0.85170 0.02092 0.03087 -0.13150 1.17429 0.81391 0.71657 0.63634 0.87524 0.86565 0.89128 0.08188 0.04625 0.17544 1.17431 0.81387 0.71578 0.68060 0.84719 0.89865 0.87650 -0.02032 0.09129 0.09257 1.17439 0.81382 0.72593 0.68214 0.88058 0.78859 0.89561 0.04277 0.05210 0.19112 1.17423 0.81418 0.72249 0.65385 0.87846 0.88704 0.92017 0.09677 0.13770 0.21563 1.17441 0.81398 0.73501 0.71007 0.96114 0.77967 0.84166 0.22003 0.08618 0.07199 1.17444 0.81398 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0.51074 0.26128 0.45358 0.17132 0.51163 0.26966 0.51278 0.24910 0.51201 0.26712 0.51355 0.25886 0.51323 0.25452 0.50988 0.23695 0.47255 0.15003 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 O O 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 -0.462354 -0.346220 -0.256050 -0.235004 -0.427599 -0.224571 0.183004 -0.276850 -0.170459 -0.247052 -0.500516 -0.394132 0.383180 -0.590844 0.129591 -0.408396 0.333860 -0.520907 -0.832773 0.215286 -0.485109 -0.486823 0.260913 0.283106 0.280907 0.244011 0.240758 0.251287 0.239648 0.252468 0.249852 0.217154 0.273204 0.231144 0.225057 0.227980 0.375107 0.218712 0.238123 0.220870 0.227595 0.232250 0.253171 0.377421 0.00000 -5.14080442e-01 8.19544139e-01 -8.13711164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3067 2.0831 -2.0682 3.2131 -142.9519 -134.4334 -117.1077 20.4745 -7.7140 10.2902 -11.4542 -2.9358 14.3900 20.4745 -7.7140 10.2902 -41.1584 62.9889 -62.6464 -18.3585 8.1097 -8.1335 2.7488 15.0741 11.1703 5.7591 -3382.7638 -2692.3352 -1463.5111 89.9810 -151.3990 159.3436 25.7218 -156.5397 -190.5672 -1118.8865 -804.8578 -683.2478 24.9885 -84.5925 -14.5839 0 -1072.8556599 7.122E-9 7.04E-5 -8.5159323,-2.1826612,10.6985934,15.2222949,-5.7351564,7.6505479 C01 [X(C16H22O6)] -0.5140804 0.8195441 -0.8137112 @ 0.000115609 -0.000034517 -0.000012260 -0.000000265 0.000002310 0.000083102 -0.000091304 -0.000005000 0.000000752 0.000034911 -0.000113411 -0.000005993 0.000007955 0.000092135 0.000135839 0.000022328 -0.000055456 0.000060965 0.000343931 -0.000041575 -0.000140063 -0.000028883 0.000016666 -0.000015729 -0.000286468 0.000098831 0.000225631 -0.000046334 0.000033560 0.000032798 -0.000052291 -0.000043820 0.000021777 -0.000047157 0.000032905 0.000056469 0.000079416 0.000100558 -0.000000032 -0.000018531 -0.000219138 -0.000158772 -0.000013389 0.000145567 0.000090178 0.000036665 -0.000126202 0.000006726 0.000001914 0.000014864 -0.000084751 0.000015680 -0.000071800 -0.000018213 -0.000153800 0.000071783 -0.000024953 -0.000064996 0.000053173 -0.000125435 0.000017104 0.000035224 0.000007912 0.000019707 -0.000039065 0.000006049 0.000008217 -0.000058554 -0.000009650 0.000069765 -0.000053376 -0.000034999 0.000055453 -0.000014064 -0.000051594 0.000016247 0.000023940 -0.000008795 -0.000001776 0.000019603 -0.000002636 0.000017813 -0.000005240 -0.000003888 0.000022277 -0.000001631 0.000036386 0.000018448 0.000018903 -0.000021301 -0.000046074 0.000106383 0.000055710 -0.000041116 0.000027213 0.000007748 -0.000012985 -0.000003916 0.000001246 -0.000013234 -0.000030038 0.000018876 0.000072938 0.000033856 -0.000015532 0.000018322 -0.000014149 -0.000012067 -0.000083317 0.000078341 -0.000059682 -0.000000943 -0.000012424 -0.000009371 0.000005262 -0.000018304 -0.000002080 0.000001189 -0.000011192 -0.000001904 -0.000011206 0.000004359 -0.000006604 -0.000009205 -0.000011204 -0.000005272 -0.000004715 -0.000015778 -0.000016209 0.000026837 -0.000010322 -0.000000379 288.1675999999998 AuxInfo=1/0/N:19,21,22,16,11,14,18,12,13,8,9,15,17,20,10,7,4,5,6,1,2,3/CRV:4.3,7.3,9.3,12.3,13.3,14.3,17.1,19.1/rA:44OOOO1OO1CCCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s7;s9;s9;s4s8;s11s13;s3s10;s15s17;s13;s5s6s14;s2;s3;s8;s9;s10;s11;s11;s12;s12;s14;s14;s16;s18;s19;s19;s19;s1;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000190781 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:19,21,22,16,11,14,18,12,13,8,9,15,17,20,10,7,4,5,6,1,2,3/CRV:4.3,7.3,9.3,12.3,13.3,14.3,17.1,19.1/rA:44OOOO1OO1CCCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s7;s9;s9;s4s8;s11s13;s3s10;s15s17;s13;s5s6s14;s2;s3;s8;s9;s10;s11;s11;s12;s12;s14;s14;s16;s18;s19;s19;s19;s1;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2172.inp" -scrdir="/scratch/" chk=000190781-Freq.chk nprocshared=4 mem=3GB #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 000190781 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 16 16 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 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 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 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| 0.000854 0.000136 0.040708 0.010874 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.207698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2030.3118250302 264 616 264 83 83 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 44 44 44 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 0 288.1675999999998 AuxInfo=1/0/N:19,21,22,16,11,14,18,12,13,8,9,15,17,20,10,7,4,5,6,1,2,3/CRV:4.3,7.3,9.3,12.3,13.3,14.3,17.1,19.1/rA:44OOOO1OO1CCCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s7;s9;s9;s4s8;s11s13;s3s10;s15s17;s13;s5s6s14;s2;s3;s8;s9;s10;s11;s11;s12;s12;s14;s14;s16;s18;s19;s19;s19;s1;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.599584 0.000000 2.911552 4.443668 0.000000 5.589337 5.361081 4.739642 0.000000 3.168736 5.274223 4.893113 6.916662 0.000000 3.361752 4.548890 6.040589 7.728229 2.322014 0.000000 2.505718 2.475169 3.840483 3.712265 4.032435 4.162674 0.000000 3.853385 3.834564 4.295633 2.453534 4.827068 5.366711 1.563888 0.000000 3.017192 2.967291 5.111012 4.985480 3.597241 3.122547 1.573712 2.576191 0.000000 1.464098 2.945250 2.543902 4.252473 3.259336 3.969771 1.569602 2.541968 2.585047 0.000000 5.098152 4.433156 5.770658 2.806609 5.945108 6.113632 2.598427 1.545692 3.045818 3.949390 0.000000 3.006419 1.480889 4.229122 3.960869 5.320075 5.014513 1.555446 2.524744 2.538513 2.572954 3.053836 0.000000 4.497136 3.793959 6.387000 5.129519 4.896643 4.225579 2.570904 2.926147 1.532630 3.940297 2.548571 3.122791 0.000000 3.375402 4.277261 5.400892 5.711277 2.428491 2.465580 2.636756 3.298351 1.569854 2.962418 3.949140 3.953208 2.531828 0.000000 4.330882 4.369689 3.713765 1.274057 5.731142 6.544761 2.581937 1.548371 3.965372 2.978871 2.548895 3.051214 4.410058 4.661555 0.000000 5.254190 4.386930 6.611045 4.306234 5.806687 5.484592 2.900398 2.553742 2.535126 4.395120 1.511205 3.318560 1.361237 3.483161 3.890810 0.000000 2.500110 3.683806 1.381386 3.646896 4.445801 5.451492 2.570386 2.917542 3.952001 1.535010 4.393559 3.130159 5.115238 4.383332 2.486907 5.250782 0.000000 3.739784 4.282371 2.346364 2.393638 5.482630 6.491748 2.917590 2.568735 4.436411 2.551643 3.869678 3.315061 5.270384 5.010278 1.458442 5.043435 1.378813 0.000000 5.414049 4.574073 7.662157 6.617129 5.504109 4.274239 3.922620 4.441854 2.584059 5.160805 3.944162 4.277384 1.517211 3.229048 5.922539 2.517938 6.463884 6.737818 0.000000 2.988861 4.486668 5.328257 6.779776 1.405254 1.248965 3.452519 4.448573 2.571722 3.178137 5.319240 4.610006 3.794475 1.518134 5.608473 4.890031 4.636029 5.595140 4.210466 0.000000 3.869340 1.464086 5.336856 6.104019 6.686900 5.788779 3.809837 4.980136 4.310344 4.298640 5.358075 2.457247 4.861290 5.692579 5.296721 5.313893 4.748695 5.188202 5.464949 5.877883 0.000000 2.769147 4.887968 1.483318 6.088165 4.352480 5.564463 4.512969 5.246299 5.458697 2.989847 6.751989 5.027996 6.899831 5.474995 4.973568 7.371359 2.509193 3.719456 8.007890 4.992698 5.832479 0.000000 4.076928 4.620573 4.472654 2.968837 4.293001 5.188371 2.157357 1.112812 2.778639 2.709274 2.165434 3.470225 3.214463 2.926690 2.138451 2.962615 3.178685 2.966672 4.652614 4.109560 5.889648 5.263013 0.000000 2.795791 2.474561 5.332104 5.809967 3.748174 2.651820 2.182361 3.504938 1.108460 2.918899 3.959309 2.634062 2.145613 2.159011 4.747914 3.321517 4.341498 5.020421 2.671755 2.554716 3.746369 5.501551 3.818816 0.000000 2.054490 3.921357 2.973774 4.622650 2.431095 3.698747 2.190627 2.809078 2.762619 1.108012 4.228107 3.519812 4.117502 2.518955 3.391462 4.613652 2.135194 3.060434 5.285394 2.671565 5.329050 3.152389 2.512476 3.259144 0.000000 5.954239 5.514364 6.351203 2.795522 6.440809 6.840383 3.513278 2.172120 3.901871 4.689841 1.105913 4.117900 3.322392 4.505737 2.888149 2.163582 4.997525 4.305724 4.612771 5.942689 6.446721 7.369710 2.372236 4.901347 4.786048 0.000000 5.503874 4.406795 5.972820 2.609600 6.809755 6.861528 3.074630 2.185695 3.747296 4.429731 1.109743 2.981691 3.226723 4.874459 2.643082 2.159448 4.646901 3.953586 4.518600 6.157628 5.060271 7.085924 3.057346 4.486448 4.919503 1.745402 0.000000 3.995485 2.112125 5.296218 4.151814 6.007140 5.467368 2.195633 2.796152 2.727912 3.534130 2.715995 1.106696 2.727434 4.268315 3.493231 2.728398 4.135520 4.105198 3.765336 5.128200 2.710203 6.125842 3.793023 2.857871 4.358320 3.808210 2.468667 0.000000 3.411420 2.116960 3.815992 3.441989 5.954997 5.926199 2.210560 2.742652 3.519809 2.850203 3.374840 1.108526 4.087438 4.814779 2.654650 4.026180 2.818610 2.728899 5.322000 5.441504 2.687956 4.852631 3.754115 3.696455 3.869257 4.327389 3.061938 1.805580 0.000000 4.409845 5.035674 6.502113 6.403083 3.109618 2.750320 3.517262 4.002665 2.183637 4.049966 4.301608 4.714015 2.518914 1.105353 5.469128 3.516628 5.455244 5.986767 2.769875 2.108554 6.374038 6.562365 3.590876 2.674524 3.601371 4.746643 5.271758 4.813898 5.647993 0.000000 3.671486 4.836024 5.110269 5.190186 2.457043 3.336304 2.752511 2.952554 2.230154 2.890054 3.765191 4.261909 3.065163 1.102145 4.191967 3.646883 4.075201 4.561849 4.007880 2.169151 6.277367 5.286217 2.252866 3.060377 2.175372 4.110990 4.771404 4.645933 4.942440 1.773271 0.000000 6.320517 5.254338 7.677384 4.956801 6.773719 6.318009 3.985117 3.545882 3.527570 5.493244 2.226925 4.229544 2.122475 4.387700 4.759551 1.099735 6.311053 6.007121 2.713139 5.802462 6.017154 8.467064 3.913887 4.203983 5.698802 2.537727 2.605593 3.454002 4.892304 4.208513 4.569551 0.000000 4.606288 5.136708 2.553727 2.649645 6.380878 7.505680 3.999149 3.557608 5.529027 3.544630 4.728866 4.228458 6.326294 6.077565 2.193452 6.006613 2.144392 1.094542 7.802651 6.609252 5.870298 4.009967 3.910866 6.088016 4.005783 5.043266 4.676067 4.987102 3.458302 7.056092 5.573960 6.915689 0.000000 5.320318 4.157457 7.752472 7.087674 5.809160 4.238979 4.148286 4.948365 2.887336 5.326150 4.552531 4.179656 2.173418 3.751256 6.336524 3.221554 6.640121 7.017564 1.108053 4.442600 4.858127 8.035661 5.314490 2.546111 5.609988 5.368366 4.947903 3.656171 5.254261 3.456723 4.667177 3.444982 8.071222 0.000000 5.541830 5.160905 7.917925 7.245694 5.039089 3.741330 4.368447 4.936926 2.848734 5.375882 4.638818 4.980971 2.191112 2.937313 6.467915 3.290267 6.785188 7.192304 1.107862 3.745367 6.173631 8.093420 4.922936 2.903522 5.301557 5.205471 5.366185 4.647371 6.046618 2.188993 3.773974 3.539487 8.279082 1.769535 0.000000 6.440508 5.421652 8.543360 6.944496 6.492328 5.335967 4.726746 4.981381 3.534650 6.075043 4.158715 4.986379 2.179699 4.153168 6.426348 2.647622 7.287164 7.401890 1.103665 5.238768 6.177217 8.987132 5.203975 3.730294 6.198355 4.668810 4.647897 4.292178 5.959801 3.581328 4.795308 2.372796 8.433239 1.791783 1.786766 0.000000 1.012143 1.674903 3.409671 5.648248 3.990877 3.662548 2.480486 3.961784 2.984113 2.001635 5.010614 2.447602 4.314138 3.748599 4.453209 5.074847 2.918892 3.982178 5.152448 3.514647 2.879957 3.466109 4.423435 2.535315 2.845281 5.979170 5.258591 3.393564 2.917940 4.693829 4.211016 6.087149 4.843320 4.891281 5.430766 6.152729 0.000000 4.199468 2.131122 5.027623 5.833935 7.214610 6.601174 4.161009 5.142851 4.985995 4.495170 5.602757 2.745713 5.572562 6.349067 5.127591 5.833274 4.575198 4.872254 6.351174 6.565171 1.108709 5.681561 6.105470 4.580890 5.589821 6.638258 5.167873 3.118524 2.504258 7.121504 6.789169 6.552346 5.376708 5.837705 7.091591 7.025591 3.295618 0.000000 4.060988 2.066265 5.764434 7.115939 6.839736 5.730978 4.541417 5.859554 4.845570 4.817406 6.313082 3.376690 5.506229 6.093917 6.233575 6.142618 5.359380 5.991697 5.914549 6.027251 1.100705 6.010030 6.683829 4.080026 5.791915 7.411344 6.097879 3.685593 3.679336 6.751689 6.778815 6.845822 6.664292 5.175508 6.508843 6.689132 3.059300 1.808387 0.000000 4.707741 2.120927 6.235568 6.259931 7.288195 6.225192 4.155628 5.166271 4.473377 4.970096 5.217123 2.728007 4.667785 5.965565 5.596496 5.015050 5.490925 5.751997 5.121825 6.336957 1.107789 6.820610 6.131871 3.951475 5.956751 6.297903 4.812645 2.510132 3.062016 6.499920 6.594430 5.545596 6.458876 4.457773 5.956437 5.677605 3.740697 1.808790 1.804901 0.000000 3.865179 5.903621 2.047487 6.691297 5.198608 6.556230 5.538976 6.136502 6.533893 4.027805 7.657484 6.020973 7.959573 6.490953 5.680289 8.372021 3.313729 4.324911 9.094006 5.979981 6.747578 1.101231 6.109887 6.602069 4.113937 8.206375 7.958871 7.120129 5.730304 7.570034 6.219279 9.463901 4.361623 9.135756 9.168382 10.063978 4.527267 6.485940 6.899340 7.760025 0.000000 2.646185 5.093398 2.146235 6.202449 3.390609 4.889247 4.353243 5.065290 5.072925 2.786618 6.581183 5.171748 6.544189 4.799106 5.035440 7.094614 2.722055 3.968359 7.598987 4.221276 6.227331 1.102804 4.876190 5.184708 2.570985 7.138236 7.079487 6.224114 5.188602 5.848876 4.551005 8.192428 4.425812 7.718215 7.553639 8.591549 3.556199 6.244690 6.408141 7.151894 1.812523 0.000000 2.448745 4.412931 2.131313 6.604302 4.511073 5.281808 4.585941 5.585960 5.413968 3.167846 7.011400 4.867107 6.879126 5.573309 5.449698 7.477991 2.983524 4.266548 7.861046 4.945975 5.229252 1.099079 5.739555 5.237234 3.536124 7.755233 7.285842 5.962717 4.769744 6.638749 5.600818 8.562261 4.640439 7.740327 7.964649 8.877805 2.955961 5.129210 5.240363 6.275116 1.821208 1.791878 0.000000 3.415331 5.650939 5.183263 7.745080 0.995884 2.386555 4.769106 5.699745 4.342815 3.851377 6.849867 5.917161 5.687160 3.285529 6.527253 6.678187 4.965280 6.126788 6.173098 1.963724 6.988446 4.371245 5.232301 4.284477 3.148062 7.395310 7.667835 6.657570 6.535349 3.894236 3.441936 7.644512 6.970796 6.352045 5.660932 7.198830 4.231511 7.523801 6.993057 7.664362 5.138517 3.411677 4.399897 0.000000 C16H22O6 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 0 288.1675999999998 AuxInfo=1/0/N:19,21,22,16,11,14,18,12,13,8,9,15,17,20,10,7,4,5,6,1,2,3/CRV:4.3,7.3,9.3,12.3,13.3,14.3,17.1,19.1/rA:44OOOO1OO1CCCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s7;s9;s9;s4s8;s11s13;s3s10;s15s17;s13;s5s6s14;s2;s3;s8;s9;s10;s11;s11;s12;s12;s14;s14;s16;s18;s19;s19;s19;s1;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3056994 0.2826924 0.2147343 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= 15576 NPrTT= 79134 LenC2= 14220 LenP2D= 45569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1072.41228128969 -1072.54066470670 -0.128383417014 -1072.58235679220 -0.041692085502 -1072.07116531731 0.511191474893 -1072.82112856352 -0.749963246214 -1072.84413458648 -0.023006022961 -1072.85312304986 -0.008988463376 -1072.85537711173 -0.002254061868 -1072.85544722245 -0.000070110718 -1072.85545602146 -0.000008799018 -1072.85572694568 -0.000270924217 -1072.85572895170 -0.000002006015 -1072.85572742347 0.000001528226 -1072.85572940419 -0.000001980716 -1072.85572949990 -0.000000095709 -1072.85572950356 -0.000000003660 -1072.85572950430 -0.000000000743 -1072.85572950441 -0.000000000112 -1072.85572950448 -0.000000000070 -1072.85572950 19 1.067774201848e+03 -6.568924135837e+03 2.397982379454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.78D+02 1.28D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.18D+02 2.31D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.63D-01 6.91D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.74D-04 1.74D-03. 84 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.97D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.91D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.11D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.760 -14.953 218.753 2.950 18.409 152.969 303.434 -37.618 468.712 7.271 74.348 272.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8461.300S 2017-10-18T02:41:01.000+02:00 -18.81206 -18.80796 -18.79763 -18.76487 -18.75157 -18.73455 -10.03875 -9.98511 -9.97423 -9.97066 -9.95962 -9.95914 -9.95016 -9.94188 -9.92311 -9.92271 -9.91980 -9.91229 -9.90022 -9.89964 -9.89737 -9.89281 -1.01563 -0.98324 -0.96359 -0.93582 -0.92768 -0.92307 -0.79496 -0.74798 -0.71823 -0.71031 -0.68568 -0.65902 -0.64872 -0.63123 -0.62027 -0.60271 -0.56962 -0.54989 -0.53493 -0.52521 -0.49260 -0.47315 -0.46776 -0.45228 -0.44969 -0.44585 -0.43527 -0.42627 -0.41652 -0.41423 -0.41051 -0.40805 -0.39785 -0.39587 -0.39393 -0.38052 -0.37798 -0.37380 -0.36644 -0.35866 -0.35348 -0.34361 -0.34202 -0.33797 -0.33256 -0.32587 -0.32276 -0.31700 -0.30745 -0.30061 -0.29282 -0.28671 -0.27791 -0.27404 -0.26175 -0.23581 -0.23318 -0.22305 -0.21088 -0.20268 -0.18815 -0.08001 -0.05192 -0.01650 0.01077 0.01471 0.03394 0.03861 0.07034 0.07635 0.07875 0.08668 0.09043 0.09908 0.10383 0.10786 0.11348 0.12318 0.13007 0.13219 0.13961 0.14133 0.14418 0.15081 0.15520 0.15637 0.16113 0.16584 0.16634 0.16951 0.17431 0.17960 0.18469 0.18594 0.19391 0.19738 0.19810 0.20750 0.21374 0.21761 0.22477 0.22795 0.23506 0.23910 0.24570 0.24742 0.25638 0.26277 0.27052 0.27439 0.28246 0.28981 0.29842 0.30602 0.31516 0.31590 0.32363 0.32578 0.33398 0.34494 0.35133 0.35871 0.36848 0.37046 0.37692 0.38604 0.39119 0.40270 0.40955 0.41333 0.42811 0.43003 0.43993 0.44779 0.45261 0.46070 0.47235 0.48416 0.49120 0.49741 0.50679 0.51179 0.52560 0.52848 0.53396 0.54539 0.55231 0.56230 0.57534 0.58606 0.59240 0.60787 0.62685 0.63377 0.64834 0.67157 0.69195 0.71383 0.72452 0.73393 0.74459 0.77471 0.77969 0.79810 0.80271 0.80763 0.81565 0.82299 0.83523 0.84905 0.86555 0.87970 0.88264 0.89856 0.90906 0.91590 0.92467 0.93086 0.93923 0.96474 0.97532 0.99294 1.00405 1.01071 1.01510 1.02530 1.04085 1.05053 1.05583 1.06657 1.08423 1.09302 1.09701 1.10314 1.10663 1.12585 1.14691 1.15411 1.16319 1.17923 1.18300 1.19514 1.21841 1.24535 1.25455 1.27474 1.29927 1.34190 1.37162 1.37955 1.40359 1.44155 1.54105 1.56479 1.65433 1.71139 1.71960 1.73198 1.76406 1.81546 22.34160 22.43704 22.48343 22.49776 22.51924 22.53870 22.55891 22.60864 22.63335 22.64477 22.67046 22.69602 22.70219 22.72422 22.74780 22.75752 41.46619 41.50632 41.53551 41.54598 41.56788 41.58253 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 O O 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 -0.462367 -0.346215 -0.256090 -0.235046 -0.427575 -0.224508 0.182896 -0.277134 -0.170266 -0.247137 -0.500477 -0.394035 0.382953 -0.590823 0.129745 -0.408208 0.333938 -0.520830 -0.832760 0.215086 -0.485102 -0.486796 0.260959 0.283095 0.281001 0.243970 0.240707 0.251305 0.239600 0.252481 0.249868 0.217118 0.273155 0.231156 0.225083 0.227979 0.375152 0.218684 0.238125 0.220874 0.227588 0.232261 0.253163 0.377431 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 O O O O O O C C C C C C C C C C C C C C C C -0.087215 -0.346215 -0.256090 -0.235046 -0.050144 -0.224508 0.182896 -0.016175 0.112829 0.033863 -0.015800 0.096870 0.382953 -0.088475 0.129745 -0.191091 0.333938 -0.247675 -0.148542 0.215086 0.192582 0.226215 0.00000 3.14587331e-01 8.06135830e-01 9.21552437e-01 1.95759555e+02 -1.49529970e+01 2.18753159e+02 2.94957931e+00 1.84090780e+01 1.52968600e+02 -5.5637 -0.0007 -0.0006 -0.0003 8.9149 12.6307 39.9877 49.6449 55.1641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9455 49.6274 55.1223 68.9579 77.3601 88.3385 89.1608 91.7272 128.0781 139.5734 153.0858 159.6990 173.9405 181.0141 188.7904 220.4936 232.1263 249.6862 255.6304 277.3246 296.0317 307.0110 322.6651 337.8143 362.9622 391.4253 406.8805 412.9188 425.9011 453.7470 488.0588 492.4447 548.2427 573.8544 593.6456 606.2178 613.7641 632.3414 673.9364 683.8014 699.6041 740.9864 781.5662 802.8680 818.8172 837.7930 862.2842 876.0808 890.0514 896.6218 931.8463 944.3486 957.3188 966.0229 977.0229 1005.4840 1024.3286 1042.6855 1049.8624 1051.4391 1053.7156 1067.0624 1106.6748 1109.1893 1119.9464 1138.7938 1141.6275 1151.0889 1162.6484 1165.8753 1178.9640 1202.6774 1207.2186 1229.9073 1259.0766 1262.1565 1271.5158 1286.1290 1293.4010 1301.7985 1317.4767 1320.9712 1332.9039 1341.3439 1345.9088 1357.8278 1377.0230 1404.2129 1432.8910 1438.4254 1452.0180 1453.2779 1458.3961 1459.6640 1461.0590 1465.2660 1468.3467 1470.4367 1471.8165 1490.2483 1559.9730 1605.0155 1667.8314 1695.3571 2942.0626 2952.8044 2963.0249 2969.6062 2973.5066 2991.2625 2994.9811 3007.0633 3019.5474 3029.2977 3032.1082 3033.3901 3039.8310 3079.2740 3084.2863 3096.7586 3117.0710 3117.4552 3140.7220 3163.0822 3168.0998 3512.3415 5.8196 4.0257 4.7610 5.6942 6.1366 2.8197 3.7412 2.6803 2.2953 2.8115 1.2068 2.0696 2.6818 4.0169 1.9622 2.4432 3.8010 2.8955 3.2025 2.6666 4.5426 3.8425 4.1044 3.8156 5.5152 4.6828 3.6538 3.2082 3.8746 4.7857 3.7320 3.3021 3.5290 3.1020 2.9928 2.7844 3.0009 4.8773 2.8795 3.2535 3.9304 1.1097 2.7685 2.4659 1.7241 3.8746 3.5247 1.5442 4.0341 4.1518 1.9460 2.7632 2.3148 3.6421 2.4938 2.7224 3.7327 2.8016 3.0278 2.2340 1.8488 2.2877 1.2379 2.7912 1.4558 1.5872 1.5120 1.9947 1.6756 1.6342 1.9312 1.8382 1.5222 1.3707 1.3275 1.5254 1.2960 2.0226 1.5664 1.4479 1.6545 2.2884 1.3882 1.7537 1.6960 1.6775 1.3015 1.2260 1.1450 1.1624 1.0561 1.0744 1.0731 1.0588 1.0727 1.0810 1.0681 1.0702 1.0658 1.0934 10.9154 7.8604 8.5418 6.7865 1.0809 1.0328 1.0377 1.0585 1.0648 1.0806 1.0823 1.0292 1.0615 1.0933 1.0965 1.1043 1.1044 1.0987 1.0995 1.0904 1.1001 1.1042 1.1054 1.0913 1.0682 1.0637 0.0055 0.0058 0.0085 0.0160 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