Gaussian 09 GINC-KIMIK2079 CBGUSER 000174345 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.21029999999985 0 1 AuxInfo=1/0/N:8,9,18,19,16,17,14,15,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:45SiOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s2;s3;s4s10;s5s11;s4;s5;s6s14;s7s15;s6;s7s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9270.inp" -scrdir="/scratch/" chk=000174345.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000174345 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 28 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 2 3 8 9 10 11 12 14 13 15 16 18 17 19 20 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 16 34 35 17 36 37 38 39 40 41 19 42 43 44 45 1.6805 1.6775 1.8825 1.8836 1.4277 1.4262 1.4273 1.4273 1.4282 1.4286 1.427 1.4276 1.4272 1.4282 1.094 1.094 1.0938 1.0939 1.0939 1.0938 1.5226 1.0979 1.0959 1.5231 1.0966 1.0966 1.0954 1.0956 1.0951 1.0961 1.5207 1.0958 1.0951 1.5208 1.0961 1.0951 1.0958 1.0952 1.0955 1.0952 1.5207 1.0947 1.0961 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 8 1 1 12 13 16 17 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 12 12 26 3 3 3 13 13 28 4 4 4 10 10 30 5 5 5 11 11 32 4 4 4 16 16 34 5 5 5 17 17 36 6 6 6 14 14 38 7 7 7 15 15 40 6 6 6 19 19 42 7 7 7 18 18 44 1 1 1 1 1 1 2 3 4 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 8 9 8 9 9 10 11 14 15 18 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 19 42 43 42 43 43 18 44 45 44 45 45 107.9374 110.4491 109.5173 112.192 109.4706 107.2553 119.4549 120.6143 112.264 111.8287 112.3442 112.3398 110.3948 110.7499 110.781 108.211 108.2933 108.3219 110.5179 110.5416 110.4441 108.449 108.4015 108.4152 108.7133 111.0987 108.714 109.1649 109.7859 109.3487 108.1197 110.5282 109.2334 109.1958 109.8887 109.851 107.851 108.7757 109.9063 111.0142 109.4651 109.7987 108.584 109.3702 109.1372 110.0422 109.9933 109.6902 108.1081 108.9375 109.7478 110.0473 110.2386 109.7305 108.4214 109.3741 109.1299 109.9896 110.2031 109.6966 108.0834 108.9173 109.7607 110.0489 110.2509 109.7478 107.9171 109.0441 109.5409 110.4936 109.9772 109.8328 107.7494 108.811 109.8332 110.4853 110.1598 109.7651 107.6337 109.0729 109.484 110.2148 110.5032 109.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 9 2 8 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 1 1 1 14 14 14 12 12 12 15 15 15 13 13 13 18 18 18 16 16 16 19 19 19 17 17 17 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 13 13 15 15 15 16 16 16 18 18 18 17 17 17 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 11 11 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 27 13 28 29 10 30 31 16 34 35 11 32 33 17 36 37 14 38 39 19 42 43 15 40 41 18 44 45 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 7 44 45 7 44 45 7 44 45 -75.3487 47.6359 165.5435 146.4301 24.5154 -94.4325 56.4869 176.3153 -63.4645 176.9574 -63.2142 57.0059 -62.8 57.0284 177.2486 179.3837 -60.5455 59.4353 61.2267 -178.7024 -58.7217 -60.7326 59.3383 179.319 155.9527 35.8059 -84.5687 170.9523 51.484 -69.4919 -168.7363 70.7734 -49.4646 -179.2283 61.2011 -58.9572 -178.3849 61.5181 -58.4845 173.8503 53.9122 -66.0962 -178.7511 61.7022 -58.4726 -167.7563 72.4269 -47.7476 -177.2161 62.727 -57.4963 -174.6391 65.7874 -54.4856 -68.8653 50.2094 171.5829 52.4734 171.5481 -67.0783 172.3274 -68.5979 52.7757 65.2814 -175.0403 -54.084 -174.4127 -54.7345 66.2218 -53.8604 65.8179 -173.2258 -61.9315 56.8985 178.0976 56.9368 175.7668 -63.0342 178.1053 -63.0647 58.1343 -66.9707 52.169 173.5857 52.5823 171.7219 -66.8614 173.6479 -67.2124 54.2042 70.1805 -170.975 -49.3262 -171.0687 -52.2241 69.4247 -49.6216 69.2229 -169.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12741 LenP2D= 38417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.07D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00126 0.00275 0.00384 0.00425 0.00436 0.00608 0.00642 0.00743 0.00804 0.01026 0.01173 0.01337 0.02229 0.02557 0.03524 0.04111 0.04404 0.05098 0.05151 0.05234 0.05355 0.05485 0.05573 0.05692 0.05780 0.05845 0.05926 0.05962 0.05973 0.05983 0.06007 0.06020 0.06056 0.06088 0.06113 0.06136 0.06310 0.06391 0.07541 0.07867 0.08099 0.09018 0.09903 0.10278 0.11030 0.11162 0.11199 0.11205 0.11284 0.11396 0.11486 0.11725 0.11860 0.12017 0.12335 0.13167 0.13699 0.13777 0.13904 0.14066 0.14283 0.14730 0.15080 0.15617 0.15982 0.15985 0.16104 0.16161 0.16457 0.17015 0.17656 0.18525 0.20481 0.20748 0.20894 0.21949 0.22015 0.22224 0.22483 0.23838 0.24897 0.25494 0.26247 0.27222 0.29555 0.30166 0.30482 0.31053 0.31156 0.31752 0.33952 0.34059 0.34083 0.34101 0.34121 0.34141 0.34161 0.34170 0.34184 0.34201 0.34205 0.34225 0.34241 0.34252 0.34301 0.34312 0.34352 0.34359 0.34375 0.34378 0.34433 0.34481 0.34541 0.34655 0.35017 0.35621 0.37405 0.39771 0.40052 0.40603 0.41192 0.41386 0.41481 0.41491 0.42302 0.43306 0.43793 0.48201 RFO step: Lambda=-6.36845386D-08. 1 2 3 0.00212331 0.00000240 0.00000000 0.00000113 0.00000029 0.00000029 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 A83 A84 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 3.28419 3.29936 3.58515 3.56491 2.76802 2.75039 2.79893 2.76793 2.77633 2.76837 2.79888 2.76721 2.77382 2.77028 2.08755 2.08779 2.08753 2.08658 2.08793 2.08433 2.89134 2.09377 2.09415 2.88375 2.09778 2.09892 2.09484 2.09214 2.10783 2.09858 2.89513 2.09955 2.08781 2.87615 2.10040 2.10613 2.08970 2.10420 2.09978 2.10338 2.89054 2.08999 2.09938 2.10913 2.10139 1.91648 1.78428 2.00473 1.94261 1.81933 1.99940 2.23525 2.19317 2.01788 1.95447 1.98762 1.95760 1.92149 1.94040 1.93850 1.89194 1.87704 1.89264 1.92672 1.93334 1.89993 1.89692 1.91311 1.89349 1.97998 1.93410 1.83795 1.91756 1.89111 1.89968 1.91923 1.89831 1.95741 1.89596 1.89806 1.89380 1.91217 1.89492 1.91869 1.92136 1.90096 1.91577 1.90268 1.90996 1.93109 1.91614 1.90410 1.89986 1.99277 1.94642 1.81518 1.90347 1.90568 1.89642 1.89389 1.93735 1.91502 1.91447 1.91161 1.89147 1.88711 1.92863 1.89602 1.92908 1.91594 1.90670 1.90160 1.93302 1.90867 1.90132 1.92311 1.89620 1.98005 1.84088 1.93420 1.89404 1.91365 1.89783 1.90415 1.92628 1.92133 1.90474 1.91642 1.89084 0.75298 2.81669 -1.29024 1.02332 -0.93958 -3.10377 0.95185 3.04876 -1.12524 2.99690 -1.18938 0.91981 -1.22795 0.86896 2.97815 2.85230 -1.32889 0.75166 0.75457 2.85656 -1.34607 -1.37254 0.72945 2.81001 1.54083 -0.62577 -2.67715 -2.45965 1.74936 -0.34534 -2.37472 1.80962 -0.28630 1.23537 -0.93203 -2.97266 3.12980 1.03394 -1.05942 -3.11040 1.06779 -1.02235 3.09873 0.98539 -1.10609 -1.54158 2.67091 0.61998 2.92665 0.83560 -1.25361 3.11563 1.02291 -1.06350 -1.28054 0.80210 2.90338 0.89501 2.97766 -1.20425 2.96842 -1.23213 0.86915 1.42258 -2.76856 -0.68798 -2.78500 -0.69295 1.38763 -0.72696 1.36509 -2.83751 -1.52823 0.58483 2.68925 0.66199 2.77504 -1.40371 2.73184 -1.43829 0.66614 -1.44704 0.66354 2.74212 0.67208 2.78266 -1.42195 2.74596 -1.42664 0.65194 1.23656 -2.94065 -0.87050 -3.00680 -0.90083 1.16932 -0.93615 1.16982 -3.04322 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00002 0.00011 -0.00005 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00012 -0.00001 0.00003 0.00006 -0.00002 0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 -0.00006 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00008 0.00019 0.00001 -0.00009 -0.00014 0.00010 0.00003 0.00000 -0.00039 -0.00001 -0.00024 -0.00020 0.00023 -0.00016 -0.00004 -0.00002 0.00002 -0.00003 -0.00014 0.00013 -0.00005 0.00004 -0.00005 0.00008 0.00009 0.00004 0.00004 0.00000 -0.00012 -0.00006 0.00000 -0.00004 0.00008 -0.00006 0.00000 0.00002 -0.00013 0.00017 -0.00017 0.00016 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 0.00009 -0.00004 0.00011 -0.00042 0.00008 0.00015 0.00015 0.00004 0.00002 0.00003 0.00008 0.00001 0.00002 -0.00013 -0.00001 0.00010 -0.00008 0.00003 -0.00024 0.00005 0.00014 0.00005 0.00005 0.00003 0.00006 -0.00014 -0.00005 -0.00027 0.00007 0.00004 0.00003 0.00009 0.00004 -0.00003 -0.00009 -0.00003 0.00015 -0.00001 0.00001 0.00010 0.00007 0.00033 -0.00235 -0.00249 -0.00247 0.00055 0.00057 0.00040 0.00052 0.00054 0.00037 0.00034 0.00036 0.00019 -0.00116 -0.00112 -0.00098 -0.00097 -0.00093 -0.00078 -0.00082 -0.00078 -0.00063 0.00100 0.00091 0.00093 0.00142 0.00152 0.00146 -0.00310 -0.00332 -0.00329 0.00134 0.00141 0.00126 -0.00043 -0.00049 -0.00056 0.00014 0.00005 0.00001 -0.00173 -0.00146 -0.00160 -0.00145 -0.00139 -0.00150 0.00204 0.00190 0.00191 -0.00151 -0.00162 -0.00156 0.00038 0.00062 0.00067 0.00051 0.00074 0.00079 0.00036 0.00059 0.00064 0.00060 0.00059 0.00075 0.00052 0.00050 0.00067 0.00051 0.00050 0.00066 -0.00060 -0.00078 -0.00072 -0.00069 -0.00087 -0.00081 -0.00056 -0.00073 -0.00067 0.00092 0.00105 0.00095 0.00105 0.00118 0.00108 0.00097 0.00110 0.00100 -0.00018 -0.00021 -0.00012 -0.00023 -0.00026 -0.00017 -0.00011 -0.00014 -0.00005 3.28414 3.29944 3.58511 3.56491 2.76796 2.75038 2.79906 2.76805 2.77645 2.76832 2.79890 2.76731 2.77377 2.77038 2.08755 2.08779 2.08753 2.08657 2.08791 2.08434 2.89122 2.09376 2.09418 2.88381 2.09776 2.09892 2.09487 2.09217 2.10780 2.09856 2.89508 2.09951 2.08782 2.87609 2.10041 2.10615 2.08972 2.10419 2.09979 2.10343 2.89052 2.08998 2.09933 2.10912 2.10139 1.91639 1.78447 2.00474 1.94252 1.81919 1.99950 2.23527 2.19317 2.01748 1.95446 1.98738 1.95740 1.92171 1.94024 1.93847 1.89193 1.87706 1.89261 1.92658 1.93347 1.89988 1.89696 1.91305 1.89357 1.98007 1.93414 1.83800 1.91756 1.89099 1.89962 1.91923 1.89827 1.95749 1.89590 1.89806 1.89383 1.91204 1.89510 1.91852 1.92152 1.90096 1.91573 1.90262 1.90993 1.93102 1.91623 1.90406 1.89997 1.99235 1.94650 1.81533 1.90362 1.90572 1.89644 1.89392 1.93743 1.91503 1.91448 1.91148 1.89146 1.88720 1.92855 1.89605 1.92885 1.91599 1.90685 1.90165 1.93308 1.90869 1.90138 1.92296 1.89615 1.97979 1.84095 1.93424 1.89407 1.91374 1.89787 1.90412 1.92620 1.92130 1.90488 1.91641 1.89085 0.75308 2.81675 -1.28990 1.02098 -0.94207 -3.10624 0.95240 3.04933 -1.12483 2.99741 -1.18884 0.92018 -1.22761 0.86933 2.97835 2.85114 -1.33001 0.75068 0.75360 2.85564 -1.34685 -1.37336 0.72868 2.80937 1.54184 -0.62486 -2.67622 -2.45823 1.75088 -0.34388 -2.37782 1.80630 -0.28958 1.23672 -0.93062 -2.97139 3.12936 1.03344 -1.05999 -3.11025 1.06784 -1.02234 3.09700 0.98393 -1.10769 -1.54303 2.66951 0.61847 2.92868 0.83750 -1.25170 3.11412 1.02129 -1.06505 -1.28016 0.80272 2.90405 0.89552 2.97840 -1.20346 2.96877 -1.23154 0.86979 1.42318 -2.76797 -0.68723 -2.78448 -0.69245 1.38830 -0.72645 1.36558 -2.83686 -1.52883 0.58405 2.68854 0.66130 2.77418 -1.40452 2.73128 -1.43902 0.66546 -1.44612 0.66459 2.74307 0.67313 2.78384 -1.42087 2.74694 -1.42554 0.65294 1.23638 -2.94086 -0.87062 -3.00703 -0.90109 1.16915 -0.93626 1.16968 -3.04327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.008579 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.383871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 2 3 8 9 10 11 12 14 13 15 16 18 17 19 20 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 16 34 35 17 36 37 38 39 40 41 19 42 43 44 45 1.7379 1.7459 1.8972 1.8865 1.4648 1.4554 1.4811 1.4647 1.4692 1.465 1.4811 1.4643 1.4678 1.466 1.1047 1.1048 1.1047 1.1042 1.1049 1.103 1.53 1.108 1.1082 1.526 1.1101 1.1107 1.1085 1.1071 1.1154 1.1105 1.532 1.111 1.1048 1.522 1.1115 1.1145 1.1058 1.1135 1.1112 1.1131 1.5296 1.106 1.1109 1.1161 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 8 1 1 12 13 16 17 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 12 12 26 3 3 3 13 13 28 4 4 4 10 10 30 5 5 5 11 11 32 4 4 4 16 16 34 5 5 5 17 17 36 6 6 6 14 14 38 7 7 7 15 15 40 6 6 6 19 19 42 7 7 7 18 18 44 1 1 1 1 1 1 2 3 4 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 8 9 8 9 9 10 11 14 15 18 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 19 42 43 42 43 43 18 44 45 44 45 45 109.806 102.2316 114.8626 111.3033 104.2401 114.5569 128.0701 125.6593 115.6159 111.983 113.8824 112.162 110.0931 111.1768 111.0681 108.4004 107.5465 108.44 110.3931 110.7721 108.858 108.6853 109.6129 108.489 113.4442 110.8156 105.3068 109.8684 108.3526 108.8436 109.964 108.7649 112.1516 108.6305 108.751 108.5069 109.5592 108.5712 109.9328 110.0858 108.9171 109.7655 109.0154 109.4326 110.6433 109.7865 109.097 108.854 114.1772 111.5215 104.0023 109.0607 109.1876 108.6566 108.5119 111.002 109.7227 109.6908 109.5271 108.3732 108.1232 110.5022 108.6341 110.5284 109.7754 109.2461 108.9539 110.7542 109.3586 108.9376 110.1859 108.6441 113.4488 105.4747 110.8216 108.5205 109.6438 108.7378 109.0997 110.3679 110.0841 109.1333 109.803 108.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 9 2 8 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 1 1 1 14 14 14 12 12 12 15 15 15 13 13 13 18 18 18 16 16 16 19 19 19 17 17 17 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 42 42 42 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 13 13 15 15 15 16 16 16 18 18 18 17 17 17 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 10 10 10 11 11 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 27 13 28 29 10 30 31 16 34 35 11 32 33 17 36 37 14 38 39 19 42 43 15 40 41 18 44 45 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 7 44 45 7 44 45 7 44 43.1426 161.3842 -73.9252 58.6321 -53.8339 -177.8331 54.537 174.6809 -64.4712 171.7095 -68.1466 52.7012 -70.3561 49.7878 170.6357 163.4248 -76.1398 43.067 43.2336 163.669 -77.1242 -78.6407 41.7947 161.0015 88.2832 -35.8538 -153.3894 -140.9278 100.2309 -19.7867 -136.0614 103.6839 -16.4036 70.7816 -53.4011 -170.3206 179.3241 59.2402 -60.7004 -178.2126 61.1797 -58.5762 177.5442 56.4588 -63.3742 -88.3258 153.0316 35.5221 167.6845 47.8763 -71.8265 178.5125 58.6082 -60.9338 -73.3696 45.9571 166.3514 51.2804 170.6071 -68.9986 170.0777 -70.5956 49.7986 81.5077 -158.627 -39.4184 -159.5686 -39.7033 79.5052 -41.6515 78.2138 -162.5776 -87.5611 33.508 154.0829 37.9291 158.9982 -80.4269 156.5228 -82.408 38.1669 -82.9092 38.018 157.112 38.5073 159.4345 -81.4715 157.3321 -81.7407 37.3533 70.8499 -168.4868 -49.8761 -172.2769 -51.6136 66.9972 -53.6376 67.0257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.21029999999985 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5.541550 8.075483 7.818410 0.000000 1.886470 3.055486 2.868359 3.233924 5.458281 6.368199 6.807009 3.183220 0.000000 2.881899 1.464773 3.422618 2.460098 3.572221 4.075976 4.284390 4.252086 3.867909 0.000000 2.851211 3.491749 1.455442 5.117406 2.438883 6.834777 5.347085 3.583039 4.291561 3.892674 0.000000 3.690428 2.503970 4.401633 1.481129 4.643482 3.194739 4.480551 5.206288 3.965271 1.530031 5.154431 0.000000 4.024258 4.420510 2.442064 5.333163 1.469169 6.397487 4.378092 5.061668 5.186917 4.335478 1.526014 5.464382 0.000000 4.962375 4.509479 5.239327 1.464726 5.418210 2.439767 4.413958 6.767333 4.397446 3.669396 6.210096 2.492994 6.136657 0.000000 5.653207 5.438638 4.380246 5.492004 1.464960 5.205817 2.433576 6.991418 6.624980 4.662283 3.764362 5.488631 2.432262 5.833722 0.000000 5.653859 5.124675 5.516396 2.516082 4.856022 1.481103 3.150681 7.507678 5.415405 4.003062 6.207600 3.158317 5.772952 1.532036 4.910098 0.000000 6.296796 5.677252 5.343765 5.454884 2.424542 4.382913 1.467844 7.698746 7.244619 4.584816 4.858822 5.211503 3.756355 5.613339 1.521991 4.503855 0.000000 7.282362 6.358590 7.004275 4.501825 5.266029 1.464343 2.440537 8.998484 7.508623 4.944973 7.259188 4.390637 6.554383 3.783324 4.863493 2.468629 3.770536 0.000000 6.953175 5.982970 6.493308 4.852820 4.253666 2.503321 1.465970 8.541133 7.543550 4.570548 6.456316 4.503574 5.653813 4.554826 3.749700 3.291712 2.434559 1.529607 0.000000 2.501925 2.985283 3.941582 5.499336 6.331854 8.297826 8.371565 1.104685 3.491627 4.446291 4.573650 5.234134 6.017227 6.948797 7.782254 7.831867 8.339081 9.315100 8.942316 0.000000 2.516797 3.811832 3.323878 5.992331 6.133298 8.849063 8.526444 1.104809 3.348314 5.196638 3.947650 6.072171 5.422838 7.370426 7.546440 8.141597 8.402020 9.780104 9.355438 1.792045 0.000000 2.515226 3.086607 3.202045 5.896049 5.291719 8.354794 7.782575 1.104674 4.119825 4.396299 3.300797 5.583942 4.803550 7.329314 6.749939 7.901005 7.465029 9.143224 8.509805 1.782256 1.792483 0.000000 2.495921 3.962001 2.945625 4.038360 5.723205 7.044610 7.240632 3.564683 1.104168 4.757029 4.363880 4.925833 5.203024 5.033602 6.825131 5.942205 7.627569 8.108523 8.127356 4.052879 3.404430 4.480022 0.000000 2.501592 3.439096 3.823440 3.747882 6.431296 6.960326 7.700113 3.285111 1.104885 4.390144 5.186349 4.338394 6.198230 4.901155 7.637369 6.100824 8.174264 8.199327 8.312552 3.259621 3.409474 4.337289 1.794895 0.000000 2.473947 3.164467 3.210626 2.305113 5.279344 5.424494 6.140605 4.082000 1.102977 3.559313 4.615981 3.317432 5.239357 3.334938 6.296335 4.414778 6.769516 6.613052 6.803593 4.348679 4.384602 4.926728 1.803701 1.791720 0.000000 3.038639 2.127585 2.966663 2.643112 2.528527 3.865059 3.411625 4.567533 4.054193 1.107974 3.268221 2.172761 3.400797 3.657872 3.579663 3.640568 3.629395 4.518821 3.977924 4.998296 5.407643 4.627192 4.753997 4.801704 3.698686 0.000000 3.692210 2.056851 4.234368 3.403810 3.920169 4.398589 4.511770 4.725346 4.866467 1.108175 4.414910 2.153318 4.833376 4.473942 4.942030 4.662477 4.642566 5.104144 4.559828 4.811704 5.759860 4.670839 5.777645 5.288842 4.626320 1.802443 0.000000 3.414352 4.327141 2.095259 6.085481 3.367604 7.921920 6.352948 3.678636 4.774876 4.921279 1.110097 6.181290 2.154854 7.192802 4.553948 7.234062 5.772580 8.334016 7.511046 4.751365 3.778210 3.303154 4.653052 5.610283 5.274655 4.364697 5.416218 0.000000 2.947599 3.098440 2.137999 5.221093 2.535783 6.808962 5.379404 3.428739 4.671929 3.503741 1.110700 4.939049 2.156867 6.398979 3.944039 6.405379 4.787363 7.218034 6.310425 4.287095 4.032801 2.907193 4.961060 5.439893 4.996627 3.036036 3.775343 1.802419 0.000000 3.925253 2.676213 4.999387 2.113867 5.612043 3.993769 5.559321 5.184968 4.069434 2.175968 5.830284 1.108542 6.342665 3.097338 6.543359 4.040691 6.262715 5.262622 5.464349 4.980015 6.068962 5.645427 5.127774 4.153555 3.532647 3.089028 2.562941 6.788909 5.540168 0.000000 4.699623 3.427481 5.200279 2.130140 4.813164 2.351758 3.978539 6.214614 5.012141 2.159868 5.786134 1.107112 5.860906 2.529711 5.412012 2.783564 4.839925 3.490810 3.694015 6.257459 7.108541 6.494242 5.924595 5.419946 4.281471 2.555972 2.406077 6.864098 5.524896 1.812353 0.000000 4.950124 5.330502 3.377808 6.426388 2.119676 7.286194 4.965896 5.726087 6.204572 5.269875 2.173771 6.476878 1.115418 7.204311 2.682509 6.741622 4.066289 7.285569 6.240283 6.713783 6.027594 5.301230 6.160496 7.193889 6.324864 4.351151 5.625430 2.368315 2.620555 7.348219 6.815771 0.000000 4.234941 4.882211 2.539464 5.265188 2.131223 6.390449 4.484538 5.446795 5.014834 4.787726 2.161217 5.689494 1.110520 5.917323 2.710575 5.547714 4.111647 6.579802 5.864278 6.426136 5.663159 5.377995 4.854311 6.089875 4.993208 3.825535 5.461113 2.615548 3.059381 6.598437 6.107040 1.810524 0.000000 5.688750 5.034693 6.177945 2.138647 6.326932 2.510186 5.078439 7.391461 5.087492 4.166129 7.144997 2.742152 7.133203 1.111034 6.728634 2.166395 6.328426 3.943162 4.915089 7.425600 8.047312 7.973419 5.817453 5.398204 4.047612 4.368293 4.806102 8.144344 7.229543 3.041501 2.576680 8.192194 6.981908 0.000000 5.135639 5.039114 5.344835 2.036949 5.880867 3.363727 5.074534 6.948744 4.206555 4.431737 6.452248 3.373983 6.388062 1.104821 6.283113 2.163415 6.262216 4.589409 5.399719 7.175570 7.403276 7.614881 4.656417 4.713054 3.105181 4.351156 5.350723 7.343660 6.804620 3.878315 3.593273 7.469477 5.992343 1.800101 0.000000 5.855073 5.851479 4.491362 5.430139 2.132757 5.145788 2.526080 7.334279 6.538590 5.095536 4.119737 5.712019 2.719131 5.588412 1.111482 4.604483 2.166066 4.822841 3.977385 8.157803 7.787095 7.228645 6.617524 7.597236 6.128781 3.991118 5.560451 4.853835 4.548285 6.796761 5.659355 3.079712 2.522808 6.549734 5.874048 0.000000 6.354017 6.209782 4.969830 6.559824 2.119018 6.260725 3.368209 7.497956 7.453945 5.548088 4.079227 6.500753 2.680179 6.945528 1.114515 6.013341 2.166236 5.803256 4.578697 8.344332 8.003121 7.125612 7.584851 8.471631 7.227914 4.496940 5.726625 4.668353 4.227094 7.526942 6.435490 2.444862 3.063896 7.840325 7.376570 1.805122 0.000000 5.137269 4.746691 4.718027 2.626646 3.837467 2.136304 2.431799 6.994471 5.115730 3.666946 5.284397 3.249323 4.724443 2.181321 3.869684 1.105822 3.658155 2.718620 3.035793 7.453129 7.597730 7.302437 5.548710 5.947827 4.227323 3.033091 4.377629 6.297784 5.547820 4.279504 3.037965 5.670739 4.484226 3.068585 2.662232 3.533084 4.974643 0.000000 6.551076 6.170026 6.308452 3.419878 5.621621 2.118362 3.672497 8.432937 6.116717 5.100797 7.021055 4.222664 6.463529 2.177464 5.473367 1.113497 5.089231 2.746540 3.812803 8.785706 8.991452 8.867522 6.518699 6.804426 5.075304 4.689346 5.774459 8.000864 7.323232 5.036053 3.838390 7.395275 6.091365 2.644783 2.372542 4.982873 6.539174 1.809551 0.000000 6.092274 5.246402 5.335522 5.474844 2.499154 4.552747 2.131936 7.338426 7.241764 4.153796 4.761415 4.942346 3.915623 5.822366 2.156113 4.882951 1.111155 4.065044 2.619306 7.899971 8.136354 7.012427 7.738405 8.092348 6.842736 3.342685 3.973339 5.699932 4.437682 5.907336 4.564490 4.203948 4.518545 6.444953 6.592359 3.058409 2.641294 4.131508 5.631114 0.000000 7.389823 6.777293 6.364217 6.480531 3.364181 5.040107 2.115801 8.757592 8.326909 5.669382 5.782957 6.244154 4.562085 6.504501 2.173591 5.261325 1.113062 4.142826 2.787084 9.415865 9.443294 8.475664 8.670145 9.270757 7.834948 4.736830 5.655439 6.616374 5.722021 7.289297 5.778057 4.669577 4.870908 7.175669 7.134918 2.657687 2.375327 4.479368 5.695892 1.806750 0.000000 8.122655 7.051827 7.970323 5.234791 6.210502 2.057110 3.386775 9.783478 8.356182 5.609217 8.209994 4.954119 7.551025 4.471695 5.805606 3.332942 4.573167 1.105975 2.153508 10.015412 10.616974 9.914288 9.023494 8.966275 7.449302 5.328965 5.614118 9.298323 8.078519 5.683839 3.931013 8.253565 7.639207 4.376682 5.324607 5.844941 6.686366 3.759875 3.529540 4.725830 4.817486 0.000000 7.761796 7.041817 7.317568 4.960004 5.567173 2.129558 2.640561 9.550392 7.840379 5.693485 7.596663 5.135962 6.747834 4.052885 4.967320 2.582503 4.021298 1.110942 2.171729 9.943086 10.248720 9.733436 8.317260 8.593116 6.906350 5.143564 5.986589 8.626712 7.700596 6.048225 4.351589 7.452037 6.610718 4.315782 4.638379 4.696732 5.877255 2.779945 2.424732 4.574939 4.249285 1.801879 0.000000 7.970560 6.993939 7.412664 5.966983 4.901918 3.440039 2.129244 9.508691 8.623410 5.592573 7.232733 5.590586 6.302710 5.610284 4.144600 4.276657 2.694454 2.168988 1.116103 9.933798 10.324835 9.403568 9.176684 9.411206 7.897935 4.977255 5.477350 8.246112 7.063891 6.523873 4.744974 6.739797 6.536483 5.923887 6.422651 4.398433 4.773397 4.029614 4.631434 2.915532 2.585317 2.426133 2.548180 0.000000 6.588311 5.405836 6.323712 4.689679 4.207877 2.698732 2.122552 8.047070 7.344914 3.973025 6.251141 4.014342 5.655924 4.644539 4.013745 3.661593 2.706777 2.174573 1.112008 8.361453 8.942349 7.961817 8.037414 8.033071 6.680549 3.559201 3.742555 7.326372 5.927849 4.883793 3.170552 6.252387 6.041395 4.911810 5.611196 4.475225 4.814522 3.456515 4.403330 2.415988 3.223587 2.536502 3.092836 1.806426 0.000000 0.4131173 0.2295513 0.1683707 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 13014 LenP2D= 39756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.49D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1211.89159885025 -1211.97251158897 -0.080912738721 -1212.30118057287 -0.328668983896 -1212.33633201711 -0.035151444244 -1212.34512859081 -0.008796573697 -1212.34526753260 -0.000138941786 -1212.34529278543 -0.000025252835 -1212.34515765462 0.000135130811 -1212.34515880608 -0.000001151457 -1212.34515895230 -0.000000146223 -1212.34515927486 -0.000000322559 -1212.34515929624 -0.000000021382 -1212.34515929656 -0.000000000321 -1212.34515929663 -0.000000000071 -1212.34515929664 -0.000000000007 -1212.34515930 15 1.208470575329e+03 -6.368177882046e+03 2.189613450180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. -2.05641142e-01 -4.72129390e-01 -5.12397253e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034965652 0.003295980 0.016780812 0.004095337 0.011734414 0.014202786 -0.015375674 -0.003742562 0.005394580 -0.000983262 -0.020663558 0.007881997 0.001443973 0.015842772 -0.017134127 0.007331505 -0.003200229 -0.022234128 0.012580177 0.004488968 0.019284643 -0.005244458 -0.001689330 -0.004435129 -0.006916989 0.005627009 -0.000814502 -0.010340974 0.013317758 -0.002971767 -0.014779809 -0.010246757 0.000845414 0.007167734 -0.007255722 -0.002328535 0.008587131 0.005197260 -0.001785710 -0.008805614 -0.004973729 0.003576133 -0.009012321 0.005607004 -0.002684582 0.010424097 0.004390970 -0.001877997 0.010263797 -0.004622133 0.002268339 -0.001295651 -0.009223179 -0.005750995 0.000887731 0.009454323 0.005410021 0.004603234 0.004715446 0.000280654 0.003855845 -0.006184761 -0.000656100 -0.001109484 -0.000406539 -0.008729094 0.002508324 -0.006731668 0.000569213 0.005329155 0.004357753 0.000726020 -0.002764973 0.000917820 0.006299209 -0.006005892 -0.003650352 -0.004741772 0.005220285 0.004927683 -0.008063225 0.007966227 -0.008572402 0.000793709 0.000450978 -0.004143676 -0.008846990 0.009248910 0.008894496 0.002845258 -0.000735871 0.007090346 -0.011930903 0.004920779 -0.014053986 -0.002193496 0.003279989 -0.001536174 0.011058978 -0.006745453 0.005932756 -0.009254411 -0.000990389 0.012514000 0.005996555 -0.004269504 -0.002640997 0.010512025 -0.003683047 -0.013708808 -0.003014089 0.004059756 0.000668266 0.010763264 -0.008100610 0.011130320 0.003872415 0.001250034 -0.002568275 -0.011868972 -0.009796863 -0.010561849 -0.001020140 -0.014197444 0.003442917 0.001823552 -0.001200041 -0.004340431 0.010363893 -0.014240084 -0.003400859 0.001113227 -0.003846242 0.004569718 -0.010326036 0.034965652 0.008419594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.38963564319 -1212.38965691559 -0.000021272407 -1212.38947645334 0.000180462257 -1212.38947484748 0.000001605856 -1212.38947825210 -0.000003404617 -1212.38947833256 -0.000000080468 -1212.38947837782 -0.000000045256 -1212.38947837901 -0.000000001194 -1212.38947837905 -0.000000000032 -1212.38947837908 -0.000000000029 -1212.38947838 10 1.206979651155e+03 -6.437179507504e+03 2.224902234337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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 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 -65.474787 -18.766463 -18.759758 -18.758337 -18.743263 -18.730433 -18.724303 -9.949528 -9.948155 -9.947128 -9.946906 -9.939278 -9.938159 -9.933432 -9.929958 -9.920095 -9.917637 -9.861106 -9.849470 -5.091222 -3.504115 -3.501830 -3.499441 -0.942796 -0.929862 -0.922662 -0.908318 -0.889095 -0.870352 -0.712920 -0.689155 -0.670422 -0.645633 -0.633438 -0.616363 -0.598479 -0.563909 -0.549565 -0.538733 -0.535719 -0.516194 -0.460453 -0.455157 -0.454943 -0.443976 -0.434446 -0.421959 -0.417924 -0.411938 -0.398025 -0.389492 -0.379611 -0.378241 -0.371806 -0.365334 -0.354521 -0.350531 -0.347649 -0.344924 -0.339860 -0.336310 -0.332909 -0.330616 -0.328941 -0.325291 -0.318487 -0.303935 -0.279448 -0.272645 -0.265842 -0.264836 -0.246620 -0.242597 -0.215614 -0.214613 -0.209055 -0.206149 -0.198533 -0.196995 -0.183286 0.042607 0.046688 0.054347 0.064219 0.070887 0.076121 0.081837 0.082603 0.089118 0.092429 0.098245 0.109327 0.113027 0.116138 0.123800 0.127435 0.133881 0.136926 0.140557 0.144690 0.149590 0.150913 0.158850 0.165792 0.168397 0.170912 0.173766 0.176739 0.181372 0.186584 0.189360 0.195159 0.199907 0.201436 0.204512 0.208545 0.210387 0.212676 0.213260 0.222596 0.227435 0.230214 0.235750 0.238965 0.245863 0.259643 0.276376 0.285973 0.290479 0.295760 0.298856 0.302609 0.303875 0.315374 0.318261 0.326233 0.329706 0.333266 0.337319 0.340901 0.345861 0.350960 0.357381 0.368061 0.374051 0.382834 0.384626 0.392335 0.414156 0.420023 0.424662 0.427970 0.434466 0.443899 0.456384 0.469290 0.477853 0.490476 0.506015 0.518109 0.530186 0.543028 0.569754 0.576208 0.640822 0.711598 0.747415 0.758250 0.771694 0.784373 0.816706 0.833018 0.848381 0.852793 0.871444 0.874800 0.879784 0.887457 0.901069 0.903055 0.909870 0.922521 0.928150 0.930959 0.941662 0.955390 0.957260 0.972879 0.994253 0.996827 1.001647 1.020501 1.023886 1.028900 1.036672 1.054328 1.056695 1.070857 1.086570 1.095242 1.102788 1.109493 1.119833 1.125226 1.132032 1.140736 1.149900 1.168023 1.175857 1.187667 1.193999 1.222935 1.229001 1.245240 1.282117 1.306812 1.314061 1.328831 1.351848 1.365972 1.399365 1.626053 1.711817 1.726869 1.754200 1.774225 1.780072 4.974360 5.020816 5.032859 5.581729 22.453683 22.479273 22.498939 22.516440 22.522112 22.570222 22.594739 22.610729 22.616671 22.630414 22.635349 22.650388 41.506834 41.518415 41.533228 41.537891 41.544985 41.568259 142.919420 92.156368 29.118000 29.117985 29.118425 29.118394 29.118912 29.118983 15.958448 15.958847 15.958470 15.958509 15.959783 15.958504 15.958872 15.958297 15.959504 15.958348 15.955423 15.954631 13.063303 12.097681 12.099209 12.102126 2.400420 2.454291 2.509427 2.515945 2.557512 2.637811 1.573945 1.632554 1.662234 1.749668 1.643586 1.495012 1.333849 1.707905 1.652387 1.514958 1.590659 1.542161 1.406387 1.291437 1.426381 1.352861 1.295483 1.340610 1.454111 1.250844 1.264650 1.304200 1.541840 1.324651 1.347299 1.307378 1.251251 1.235953 1.207946 1.301217 1.269392 1.301313 1.232823 1.224350 1.232248 1.251940 1.420341 1.583620 2.026156 1.750060 1.930922 2.013041 1.970625 2.145098 2.094324 2.160804 2.137716 2.192031 2.220958 2.278052 2.248164 1.828448 1.944129 1.884956 1.695670 1.781429 1.597765 1.398588 1.464346 1.705673 1.480227 1.529051 1.394702 1.217412 1.519047 1.348250 1.487881 1.495258 1.265128 1.488277 1.443343 1.194302 1.472453 1.639780 1.314640 1.499429 1.280003 1.510580 1.329605 1.389000 1.274081 1.287937 1.369374 1.408336 1.432011 1.378433 1.341049 1.477264 1.382144 1.564208 1.441208 1.436151 1.627702 1.394055 1.396765 1.470887 1.596502 1.386449 1.594601 1.742139 1.528080 1.583187 1.751013 1.513636 1.953861 1.659784 1.879284 1.707931 1.751472 1.951187 2.071798 2.160943 1.845931 1.438843 1.927568 1.766940 1.940044 2.180003 1.718338 2.352491 2.095113 1.880162 1.941613 1.992389 1.860876 1.787175 2.175395 1.872226 2.442040 2.151156 2.092969 2.028482 2.117284 2.077649 2.063489 1.917066 2.494358 2.669009 2.757910 2.674839 2.721523 2.821705 2.796028 2.845669 2.767295 2.821701 2.932805 2.886444 2.937058 2.901725 2.821123 2.818454 2.865149 2.893462 2.906367 2.826186 2.932335 2.925059 2.961748 2.858247 2.778901 2.853721 2.801510 2.816765 2.681434 2.753902 2.704603 2.719849 2.734080 2.728162 2.727638 2.692067 2.660267 2.685559 2.710648 2.838181 2.912642 2.727246 2.667887 2.877697 2.963424 2.760233 2.959000 2.798019 2.936989 2.938745 3.044502 2.771150 2.947380 2.997748 3.030522 2.894436 4.677042 5.109574 4.985020 5.225875 5.267303 5.116590 9.668519 9.704950 9.819601 22.019864 57.402118 57.405026 57.406280 57.410035 57.409922 57.378217 57.379329 57.395901 57.381488 57.385081 57.390203 57.384704 105.852009 105.849538 105.848164 105.845223 105.845684 105.844616 369.837888 1.206979651155D+03 PT21022S 2017-09-12T15:02:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Si O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.466520 -0.576129 -0.551469 -0.218789 -0.228332 -0.230932 -0.225948 -1.083837 -1.052161 -0.248495 -0.251442 -0.238805 -0.237324 -0.260109 -0.256658 -0.258904 -0.256148 -0.257901 -0.255128 0.256009 0.241143 0.247377 0.229691 0.241503 0.264424 0.221426 0.183999 0.173476 0.208405 0.202495 0.164230 0.163774 0.200559 0.193338 0.172170 0.196743 0.171112 0.210875 0.165154 0.204491 0.166562 0.175310 0.197137 0.171637 0.198949 0.00000 -18.73043 -18.72430 -9.94953 -9.94816 -9.94713 -9.94691 -9.93928 -9.93816 -9.93343 -9.92996 -9.92009 -9.91764 -9.86111 -9.84947 -5.09122 -3.50411 -3.50183 -3.49944 -0.94280 -0.92986 -0.92266 -0.90832 -0.88910 -0.87035 -0.71292 -0.68915 -0.67042 -0.64563 -0.63344 -0.61636 -0.59848 -0.56391 -0.54956 -0.53873 -0.53572 -0.51619 -0.46045 -0.45516 -0.45494 -0.44398 -0.43445 -0.42196 -0.41792 -0.41194 -0.39802 -0.38949 -0.37961 -0.37824 -0.37181 -0.36533 -0.35452 -0.35053 -0.34765 -0.34492 -0.33986 -0.33631 -0.33291 -0.33062 -0.32894 -0.32529 -0.31849 -0.30393 -0.27945 -0.27265 -0.26584 -0.26484 -0.24662 -0.24260 -0.21561 -0.21461 -0.20906 -0.20615 -0.19853 -0.19700 -0.18329 0.04261 0.04669 0.05435 0.06422 0.07089 0.07612 0.08184 0.08260 0.08912 0.09243 0.09824 0.10933 0.11303 0.11614 0.12380 0.12744 0.13388 0.13693 0.14056 0.14469 0.14959 0.15091 0.15885 0.16579 0.16840 0.17091 0.17377 0.17674 0.18137 0.18658 0.18936 0.19516 0.19991 0.20144 0.20451 0.20854 0.21039 0.21268 0.21326 0.22260 0.22744 0.23021 0.23575 0.23897 0.24586 0.25964 0.27638 0.28597 0.29048 0.29576 0.29886 0.30261 0.30387 0.31537 0.31826 0.32623 0.32971 0.33327 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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 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-0.00888 0.01604 -0.02419 0.01836 0.00839 -0.03023 -0.00524 0.04250 0.03527 0.01142 -0.00310 -0.01496 -0.00279 0.03876 0.02427 0.03192 0.01190 -0.02214 0.03975 -0.03088 -0.00502 -0.03020 0.04816 0.07691 0.02029 0.01609 0.03316 0.04746 -0.03720 0.02390 -0.01195 0.10278 0.06285 0.04335 -0.04691 -0.00162 -0.01294 -0.12387 0.09335 -0.05675 -0.10383 0.05150 -0.04962 -0.00828 -0.25150 -0.20127 0.00187 0.26678 0.10771 -0.01748 -0.57520 0.57809 -0.20506 -0.10675 -0.12606 -0.31991 -0.09063 -0.42112 0.19151 -0.13970 -0.43005 0.07584 -0.04286 0.17759 0.23301 0.09259 0.11900 -0.37164 0.35525 0.69836 0.63202 -0.34179 0.36701 -0.36888 -0.01411 0.54970 -0.24577 -0.27405 0.17061 -0.75714 0.04575 -0.05321 -0.52626 0.55621 -0.77913 0.05021 -0.03666 0.20611 0.64750 0.29908 -0.13717 0.41779 0.05222 -0.53529 -0.26728 0.11682 -0.08349 0.32072 0.12669 -0.47183 0.05858 0.00891 0.16051 0.26175 0.18572 0.42684 -0.09737 -0.22262 -0.02781 -0.09013 -0.20661 0.15236 -0.48235 -0.05023 -0.20718 0.07990 0.34091 -0.15833 -0.15273 -0.03343 0.65656 -0.05754 -0.03481 -0.27482 0.26648 -0.26171 -0.07345 0.01577 -0.04275 -0.38351 -0.16964 -0.39582 -0.44630 -0.51082 -0.10677 -0.30880 0.44925 0.00543 -0.22078 -0.82335 0.30779 -0.61506 -0.03454 0.19351 -0.57097 0.84342 -0.04636 -0.07052 -0.05586 0.36135 -0.02262 -0.33762 -0.97061 -0.81831 0.24299 0.61503 -0.31839 -0.05694 0.63150 -1.40117 -0.32431 0.04623 0.18586 -0.15088 0.47734 0.56952 0.52317 0.75838 0.89025 -0.00038 0.42758 -0.81955 0.24751 -0.27305 -0.01881 -0.15642 -0.17290 -0.26619 0.08573 0.27646 0.30926 0.01433 -0.35326 -0.03273 -0.07688 0.06408 0.14440 0.07607 0.01447 0.19715 -0.12157 -0.00200 -0.00330 0.01142 -0.00263 -0.09346 0.03266 -0.12423 0.06231 -0.04717 0.02582 0.07661 0.01108 0.00675 0.06054 -0.01657 -0.00719 0.00605 -0.01474 -0.00783 0.02338 0.00214 0.00798 -0.00003 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74956 1.22055 0.89655 1.08484 0.83767 0.17040 1.97368 1.97182 1.97431 0.01118 0.01235 0.01099 0.41543 0.38660 0.42267 0.13088 0.13334 0.10649 1.13225 0.85969 0.91808 0.93570 0.99536 1.25664 1.19889 0.28966 0.52844 0.48272 1.13226 0.85967 0.91858 0.94914 1.24668 1.02534 1.17642 0.51640 0.30218 0.47227 1.13236 0.85944 0.94047 0.91068 1.13628 1.30139 0.97756 0.36534 0.47445 0.20263 1.13240 0.85937 0.94436 0.91983 0.93917 1.22378 1.24514 0.15903 0.41889 0.44009 1.13239 0.85941 0.94290 0.91211 1.05725 1.21917 1.13292 0.26511 0.43118 0.34629 1.13239 0.85938 0.94361 0.91932 1.26493 0.99809 1.14701 0.41640 0.20484 0.40008 1.17415 0.81444 0.70403 0.83036 0.93197 0.91336 0.91738 0.27929 0.25373 0.24635 1.17412 0.81442 0.70195 0.84863 0.93512 0.92105 0.91826 0.25697 0.25125 0.26397 1.17442 0.81419 0.74531 0.61612 0.69930 0.92495 0.95797 0.06817 0.10582 0.17928 1.17440 0.81423 0.74395 0.61267 0.90445 0.78108 0.90222 0.11148 0.05625 0.15428 1.17442 0.81416 0.74779 0.61042 0.97368 0.92069 0.69423 0.14710 0.12226 0.03826 1.17443 0.81415 0.74916 0.59503 0.80002 0.87440 0.90921 0.01515 0.12324 0.16434 1.17441 0.81418 0.74604 0.60501 0.79922 0.89858 0.89050 0.07756 0.14155 0.15759 1.17440 0.81417 0.74646 0.60367 0.74246 0.91479 0.93477 0.00811 0.13981 0.16462 1.17444 0.81414 0.74854 0.61361 0.85832 0.95618 0.76913 0.07934 0.16048 0.07805 1.17441 0.81415 0.74697 0.60740 0.93399 0.75936 0.89684 0.14608 0.03013 0.14024 1.17440 0.81415 0.74526 0.61434 0.77996 0.86395 0.94665 0.09415 0.11218 0.15132 1.17444 0.81419 0.74938 0.58930 0.88731 0.83039 0.86615 0.14111 0.03186 0.12977 0.50132 0.24500 0.50246 0.26426 0.50308 0.25169 0.50172 0.25685 0.50221 0.27094 0.49529 0.19148 0.50682 0.23752 0.51473 0.30079 0.51479 0.29204 0.51100 0.28387 0.51308 0.28032 0.50904 0.26441 0.51315 0.31811 0.51019 0.27502 0.51044 0.28859 0.51443 0.27820 0.50982 0.27896 0.51296 0.31137 0.50701 0.23091 0.51392 0.30528 0.50985 0.28465 0.51350 0.29969 0.51393 0.27313 0.51120 0.29660 0.51215 0.30989 0.51144 0.28435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Si O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.490695 -0.597443 -0.598938 -0.300593 -0.282066 -0.298731 -0.286066 -1.065064 -1.085724 -0.285523 -0.255011 -0.243029 -0.219137 -0.304636 -0.243239 -0.252219 -0.249560 -0.296363 -0.213899 0.253673 0.233277 0.245224 0.241435 0.226845 0.313233 0.255662 0.184480 0.193169 0.205133 0.206599 0.226552 0.168745 0.214791 0.200977 0.207366 0.211223 0.175679 0.262077 0.180804 0.205496 0.186806 0.212943 0.192198 0.177953 0.204207 0.00000 -1.49737794e+00 -1.04532525e+00 -6.79621524e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8060 -2.6570 -0.1727 4.6448 -111.4703 -112.5145 -121.7304 -0.2138 3.0841 2.8542 3.7681 2.7239 -6.4920 -0.2138 3.0841 2.8542 -151.9715 -48.8530 20.5408 -35.1848 -10.5171 -3.9962 -58.2584 8.7212 8.9757 -2.8122 -5082.1485 -2629.0230 -743.8488 169.9118 105.2156 203.5984 -130.3118 26.0313 -116.2641 -1329.6657 -1039.3489 -573.9132 -21.4030 -12.2917 39.3488 0 -1212.3894784 4.735E-9 1.75E-5 2.8014986,2.0251689,-4.8266676,-0.15897,2.2929521,2.1220645 C01 [X(C12H26O6Si1)] -1.4973779 -1.0453253 -0.0679622 @ 0.000053403 -0.000002974 0.000036535 -0.000033494 0.000011368 -0.000013746 0.000018999 -0.000038445 -0.000012357 0.000021591 -0.000034009 0.000057862 -0.000051833 0.000023037 -0.000006961 0.000031268 0.000018457 -0.000004277 0.000051377 -0.000015544 -0.000009533 -0.000011859 0.000004849 -0.000005978 -0.000014333 0.000009487 -0.000023267 0.000000377 0.000019267 0.000021476 -0.000001415 0.000001737 -0.000020603 -0.000002489 0.000001693 -0.000057690 0.000007010 -0.000040241 0.000011935 -0.000023838 0.000021996 -0.000007167 0.000035280 0.000025774 -0.000023198 -0.000000573 -0.000012046 0.000004004 -0.000008948 0.000025522 0.000014988 -0.000035000 -0.000026820 0.000014120 -0.000030668 0.000027416 -0.000011123 0.000009349 -0.000014534 -0.000000193 -0.000003928 -0.000009703 0.000004715 -0.000002591 -0.000002352 0.000001984 -0.000005061 -0.000012059 0.000002165 0.000002933 -0.000010909 0.000013178 -0.000001930 -0.000011637 0.000017758 0.000000517 0.000000708 0.000004800 -0.000000289 0.000013615 -0.000004568 -0.000011616 -0.000001331 -0.000004979 -0.000004994 0.000003482 -0.000004485 0.000000838 0.000002904 0.000008192 0.000000044 -0.000000366 0.000016304 -0.000007446 0.000008055 -0.000009460 -0.000003696 0.000008529 -0.000012127 0.000007424 -0.000005143 0.000011031 0.000002010 -0.000004964 0.000015885 -0.000014243 -0.000012015 -0.000003632 -0.000008920 -0.000004914 -0.000018564 0.000004040 -0.000002952 -0.000002220 0.000010413 0.000009422 0.000009304 -0.000003381 -0.000002791 -0.000011772 -0.000008323 0.000001195 -0.000006527 0.000007246 0.000008389 0.000007976 0.000008315 0.000006841 0.000000104 0.000011197 0.000002247 -0.000003912 0.000007237 0.000009759 0.000004023 268.21029999999985 AuxInfo=1/0/N:8,9,18,19,16,17,14,15,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:45SiOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s2;s3;s4s10;s5s11;s4;s5;s6s14;s7s15;s6;s7s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000174345 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H26O6Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.21029999999985 0 1 AuxInfo=1/0/N:8,9,18,19,16,17,14,15,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:45SiOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s2;s3;s4s10;s5s11;s4;s5;s6s14;s7s15;s6;s7s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27316.inp" -scrdir="/scratch/" chk=000174345-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 000174345 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 28 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000069 0.084822 0.025813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.947565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.9081633409 250 572 250 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.21029999999985 AuxInfo=1/0/N:8,9,18,19,16,17,14,15,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:45SiOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s2;s3;s4s10;s5s11;s4;s5;s6s14;s7s15;s6;s7s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737916 0.000000 1.745946 2.850429 0.000000 3.572693 3.079826 4.091247 0.000000 4.284565 4.114621 3.081825 4.734517 0.000000 6.334803 5.416000 6.327780 3.213825 5.229531 0.000000 6.194605 5.535536 5.441104 4.550586 3.074352 3.036642 0.000000 1.897183 2.831385 3.009059 5.334423 5.541550 8.075483 7.818411 0.000000 1.886470 3.055486 2.868359 3.233924 5.458281 6.368200 6.807010 3.183220 0.000000 2.881898 1.464773 3.422618 2.460098 3.572222 4.075975 4.284391 4.252087 3.867909 0.000000 2.851211 3.491749 1.455442 5.117406 2.438883 6.834778 5.347085 3.583039 4.291561 3.892674 0.000000 3.690427 2.503970 4.401633 1.481129 4.643483 3.194739 4.480551 5.206288 3.965271 1.530031 5.154432 0.000000 4.024258 4.420511 2.442064 5.333163 1.469169 6.397487 4.378092 5.061669 5.186917 4.335478 1.526015 5.464383 0.000000 4.962374 4.509478 5.239328 1.464726 5.418210 2.439766 4.413958 6.767334 4.397447 3.669396 6.210097 2.492994 6.136657 0.000000 5.653207 5.438638 4.380246 5.492004 1.464960 5.205817 2.433576 6.991418 6.624980 4.662283 3.764362 5.488631 2.432262 5.833722 0.000000 5.653858 5.124675 5.516396 2.516081 4.856022 1.481103 3.150681 7.507679 5.415405 4.003061 6.207600 3.158317 5.772952 1.532035 4.910098 0.000000 6.296796 5.677252 5.343765 5.454884 2.424543 4.382913 1.467843 7.698747 7.244619 4.584817 4.858822 5.211504 3.756355 5.613339 1.521991 4.503856 0.000000 7.282361 6.358589 7.004275 4.501825 5.266029 1.464343 2.440536 8.998483 7.508623 4.944972 7.259187 4.390637 6.554382 3.783324 4.863492 2.468629 3.770535 0.000000 6.953175 5.982970 6.493309 4.852820 4.253667 2.503321 1.465970 8.541133 7.543551 4.570548 6.456316 4.503574 5.653813 4.554826 3.749700 3.291713 2.434559 1.529606 0.000000 2.501925 2.985283 3.941582 5.499336 6.331854 8.297826 8.371565 1.104684 3.491627 4.446291 4.573649 5.234133 6.017227 6.948797 7.782254 7.831867 8.339081 9.315099 8.942316 0.000000 2.516798 3.811833 3.323879 5.992331 6.133298 8.849064 8.526444 1.104809 3.348314 5.196639 3.947649 6.072172 5.422839 7.370427 7.546441 8.141598 8.402021 9.780104 9.355439 1.792045 0.000000 2.515226 3.086607 3.202044 5.896049 5.291718 8.354794 7.782574 1.104674 4.119824 4.396298 3.300797 5.583942 4.803550 7.329314 6.749938 7.901004 7.465029 9.143223 8.509805 1.782256 1.792483 0.000000 2.495921 3.962001 2.945625 4.038360 5.723205 7.044610 7.240633 3.564683 1.104168 4.757029 4.363880 4.925833 5.203024 5.033603 6.825131 5.942204 7.627569 8.108523 8.127356 4.052879 3.404430 4.480022 0.000000 2.501592 3.439096 3.823441 3.747882 6.431295 6.960327 7.700113 3.285112 1.104884 4.390144 5.186349 4.338393 6.198230 4.901155 7.637369 6.100824 8.174265 8.199327 8.312552 3.259621 3.409474 4.337289 1.794895 0.000000 2.473947 3.164466 3.210627 2.305113 5.279344 5.424494 6.140605 4.082001 1.102978 3.559313 4.615981 3.317431 5.239358 3.334938 6.296335 4.414777 6.769516 6.613052 6.803593 4.348679 4.384603 4.926727 1.803701 1.791721 0.000000 3.038639 2.127585 2.966663 2.643112 2.528527 3.865059 3.411625 4.567534 4.054193 1.107974 3.268221 2.172761 3.400797 3.657873 3.579662 3.640568 3.629395 4.518820 3.977924 4.998296 5.407643 4.627192 4.753997 4.801704 3.698686 0.000000 3.692209 2.056851 4.234368 3.403810 3.920169 4.398589 4.511769 4.725346 4.866468 1.108175 4.414910 2.153318 4.833376 4.473942 4.942029 4.662477 4.642566 5.104143 4.559828 4.811704 5.759860 4.670839 5.777645 5.288842 4.626320 1.802442 0.000000 3.414353 4.327141 2.095259 6.085482 3.367604 7.921921 6.352948 3.678637 4.774876 4.921280 1.110097 6.181290 2.154854 7.192803 4.553948 7.234063 5.772580 8.334016 7.511047 4.751365 3.778210 3.303154 4.653052 5.610283 5.274656 4.364698 5.416218 0.000000 2.947599 3.098440 2.137999 5.221093 2.535782 6.808962 5.379404 3.428739 4.671928 3.503741 1.110700 4.939049 2.156867 6.398979 3.944039 6.405379 4.787364 7.218033 6.310425 4.287094 4.032801 2.907193 4.961060 5.439893 4.996627 3.036036 3.775343 1.802419 0.000000 3.925252 2.676212 4.999387 2.113868 5.612043 3.993768 5.559320 5.184968 4.069434 2.175968 5.830284 1.108541 6.342665 3.097338 6.543359 4.040691 6.262715 5.262621 5.464348 4.980015 6.068963 5.645426 5.127774 4.153556 3.532647 3.089028 2.562940 6.788910 5.540167 0.000000 4.699623 3.427481 5.200279 2.130140 4.813165 2.351758 3.978540 6.214614 5.012141 2.159868 5.786135 1.107112 5.860907 2.529711 5.412012 2.783564 4.839925 3.490809 3.694015 6.257459 7.108542 6.494242 5.924595 5.419945 4.281470 2.555972 2.406077 6.864099 5.524897 1.812353 0.000000 4.950124 5.330502 3.377808 6.426388 2.119675 7.286194 4.965896 5.726087 6.204572 5.269875 2.173771 6.476878 1.115418 7.204311 2.682509 6.741623 4.066289 7.285568 6.240283 6.713782 6.027594 5.301229 6.160496 7.193889 6.324864 4.351151 5.625430 2.368315 2.620555 7.348218 6.815771 0.000000 4.234940 4.882211 2.539464 5.265188 2.131222 6.390450 4.484538 5.446795 5.014834 4.787726 2.161217 5.689494 1.110520 5.917323 2.710575 5.547715 4.111647 6.579801 5.864279 6.426135 5.663159 5.377995 4.854311 6.089874 4.993208 3.825535 5.461113 2.615548 3.059381 6.598436 6.107040 1.810524 0.000000 5.688749 5.034693 6.177945 2.138647 6.326932 2.510186 5.078440 7.391461 5.087492 4.166129 7.144997 2.742151 7.133203 1.111033 6.728633 2.166394 6.328426 3.943162 4.915089 7.425599 8.047312 7.973418 5.817453 5.398204 4.047611 4.368293 4.806102 8.144345 7.229543 3.041501 2.576680 8.192194 6.981908 0.000000 5.135638 5.039114 5.344835 2.036948 5.880867 3.363728 5.074534 6.948744 4.206555 4.431736 6.452248 3.373982 6.388062 1.104821 6.283113 2.163415 6.262216 4.589409 5.399720 7.175569 7.403276 7.614880 4.656417 4.713053 3.105180 4.351156 5.350723 7.343661 6.804619 3.878315 3.593273 7.469477 5.992343 1.800101 0.000000 5.855072 5.851479 4.491362 5.430138 2.132757 5.145788 2.526080 7.334279 6.538590 5.095535 4.119737 5.712018 2.719131 5.588412 1.111482 4.604483 2.166066 4.822840 3.977385 8.157802 7.787095 7.228644 6.617524 7.597236 6.128781 3.991117 5.560451 4.853835 4.548286 6.796761 5.659355 3.079712 2.522808 6.549734 5.874048 0.000000 6.354017 6.209782 4.969829 6.559824 2.119018 6.260726 3.368209 7.497957 7.453945 5.548089 4.079228 6.500754 2.680179 6.945528 1.114515 6.013342 2.166236 5.803255 4.578697 8.344331 8.003122 7.125612 7.584851 8.471631 7.227915 4.496940 5.726625 4.668353 4.227094 7.526942 6.435491 2.444863 3.063896 7.840325 7.376570 1.805122 0.000000 5.137269 4.746691 4.718027 2.626646 3.837468 2.136303 2.431799 6.994471 5.115731 3.666946 5.284398 3.249323 4.724444 2.181321 3.869684 1.105822 3.658155 2.718619 3.035793 7.453129 7.597731 7.302437 5.548711 5.947827 4.227323 3.033091 4.377628 6.297785 5.547821 4.279503 3.037965 5.670739 4.484227 3.068584 2.662232 3.533083 4.974643 0.000000 6.551076 6.170026 6.308453 3.419877 5.621622 2.118363 3.672498 8.432938 6.116718 5.100797 7.021056 4.222664 6.463529 2.177464 5.473367 1.113498 5.089231 2.746540 3.812803 8.785706 8.991452 8.867522 6.518699 6.804426 5.075304 4.689347 5.774459 8.000865 7.323233 5.036053 3.838391 7.395276 6.091366 2.644783 2.372543 4.982872 6.539175 1.809551 0.000000 6.092273 5.246402 5.335521 5.474843 2.499154 4.552746 2.131935 7.338425 7.241763 4.153796 4.761415 4.942345 3.915623 5.822365 2.156112 4.882951 1.111155 4.065043 2.619306 7.899970 8.136354 7.012426 7.738405 8.092347 6.842735 3.342684 3.973338 5.699932 4.437682 5.907334 4.564490 4.203948 4.518545 6.444952 6.592359 3.058408 2.641295 4.131507 5.631114 0.000000 7.389823 6.777293 6.364217 6.480531 3.364181 5.040107 2.115801 8.757592 8.326909 5.669382 5.782957 6.244154 4.562084 6.504501 2.173591 5.261326 1.113062 4.142826 2.787085 9.415865 9.443294 8.475663 8.670145 9.270756 7.834948 4.736830 5.655439 6.616374 5.722021 7.289297 5.778057 4.669577 4.870908 7.175670 7.134918 2.657687 2.375326 4.479368 5.695892 1.806750 0.000000 8.122654 7.051826 7.970322 5.234791 6.210502 2.057110 3.386775 9.783478 8.356182 5.609217 8.209994 4.954119 7.551024 4.471695 5.805606 3.332942 4.573166 1.105975 2.153507 10.015412 10.616974 9.914287 9.023494 8.966274 7.449302 5.328965 5.614118 9.298323 8.078519 5.683838 3.931013 8.253565 7.639207 4.376682 5.324607 5.844941 6.686366 3.759874 3.529540 4.725829 4.817486 0.000000 7.761796 7.041817 7.317569 4.960004 5.567174 2.129558 2.640562 9.550393 7.840379 5.693485 7.596664 5.135962 6.747834 4.052885 4.967320 2.582504 4.021298 1.110942 2.171728 9.943087 10.248721 9.733436 8.317261 8.593116 6.906350 5.143564 5.986589 8.626713 7.700597 6.048224 4.351589 7.452037 6.610719 4.315782 4.638379 4.696732 5.877256 2.779945 2.424733 4.574939 4.249285 1.801878 0.000000 7.970560 6.993939 7.412664 5.966983 4.901919 3.440040 2.129245 9.508692 8.623411 5.592573 7.232734 5.590587 6.302710 5.610284 4.144600 4.276658 2.694455 2.168989 1.116104 9.933798 10.324836 9.403568 9.176685 9.411206 7.897935 4.977255 5.477350 8.246113 7.063891 6.523873 4.744975 6.739797 6.536484 5.923888 6.422652 4.398433 4.773398 4.029614 4.631435 2.915532 2.585317 2.426133 2.548181 0.000000 6.588310 5.405836 6.323712 4.689678 4.207878 2.698732 2.122553 8.047070 7.344914 3.973024 6.251142 4.014342 5.655924 4.644538 4.013746 3.661593 2.706778 2.174573 1.112009 8.361452 8.942349 7.961817 8.037413 8.033071 6.680549 3.559201 3.742554 7.326373 5.927849 4.883792 3.170552 6.252387 6.041395 4.911810 5.611196 4.475226 4.814522 3.456515 4.403331 2.415988 3.223588 2.536502 3.092836 1.806427 0.000000 C12H26O6Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.21029999999985 AuxInfo=1/0/N:8,9,18,19,16,17,14,15,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:45SiOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s2;s3;s4s10;s5s11;s4;s5;s6s14;s7s15;s6;s7s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4131173 0.2295513 0.1683707 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= 14535 NPrTT= 71352 LenC2= 13014 LenP2D= 39756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.49D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1211.98850765599 -1212.07648170169 -0.087974045696 -1212.35340381880 -0.276922117105 -1212.37985852978 -0.026454710988 -1212.38947355211 -0.009615022329 -1212.38954154759 -0.000067995477 -1212.38954919657 -0.000007648984 -1212.38954847068 0.000000725892 -1212.38954866771 -0.000000197029 -1212.38954907518 -0.000000407474 -1212.38954915743 -0.000000082246 -1212.38954917240 -0.000000014969 -1212.38954917303 -0.000000000632 -1212.38954917313 -0.000000000101 -1212.38954917316 -0.000000000032 -1212.38954917 15 1.206979283755e+03 -6.437178881010e+03 2.224901884741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130593. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.52D+02 2.30D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.56D+01 3.45D-01. 135 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.68D-02 1.53D-02. 135 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.39D-05 1.89D-04. 64 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.38D-10 1.54D-06. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.22D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.862 -0.234 174.780 -3.128 3.917 148.040 267.400 -0.260 254.172 -6.317 1.006 254.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4195.600S 2017-09-15T21:09:14.000+02:00 -65.47479 -18.76648 -18.75972 -18.75837 -18.74328 -18.73045 -18.72432 -9.94953 -9.94817 -9.94712 -9.94692 -9.93928 -9.93815 -9.93345 -9.92998 -9.92009 -9.91765 -9.86110 -9.84946 -5.09122 -3.50411 -3.50183 -3.49944 -0.94280 -0.92986 -0.92267 -0.90833 -0.88910 -0.87035 -0.71292 -0.68916 -0.67042 -0.64563 -0.63344 -0.61636 -0.59847 -0.56391 -0.54956 -0.53873 -0.53572 -0.51620 -0.46045 -0.45516 -0.45495 -0.44398 -0.43445 -0.42196 -0.41793 -0.41194 -0.39803 -0.38949 -0.37961 -0.37825 -0.37181 -0.36534 -0.35452 -0.35053 -0.34765 -0.34492 -0.33986 -0.33631 -0.33290 -0.33062 -0.32894 -0.32529 -0.31849 -0.30393 -0.27945 -0.27264 -0.26583 -0.26484 -0.24663 -0.24261 -0.21561 -0.21462 -0.20906 -0.20615 -0.19854 -0.19699 -0.18330 0.04261 0.04665 0.05434 0.06421 0.07088 0.07611 0.08184 0.08259 0.08912 0.09242 0.09825 0.10932 0.11302 0.11614 0.12379 0.12743 0.13387 0.13692 0.14056 0.14469 0.14957 0.15091 0.15886 0.16579 0.16838 0.17090 0.17376 0.17673 0.18137 0.18658 0.18935 0.19515 0.19991 0.20143 0.20450 0.20854 0.21038 0.21267 0.21325 0.22260 0.22742 0.23021 0.23574 0.23897 0.24586 0.25963 0.27637 0.28595 0.29047 0.29574 0.29882 0.30259 0.30387 0.31534 0.31827 0.32623 0.32973 0.33325 0.33734 0.34092 0.34586 0.35094 0.35738 0.36804 0.37404 0.38282 0.38462 0.39231 0.41414 0.42004 0.42465 0.42796 0.43441 0.44387 0.45639 0.46931 0.47790 0.49046 0.50598 0.51807 0.53016 0.54301 0.56968 0.57619 0.64082 0.71160 0.74740 0.75822 0.77167 0.78438 0.81668 0.83302 0.84837 0.85279 0.87143 0.87480 0.87977 0.88745 0.90107 0.90302 0.90987 0.92249 0.92814 0.93096 0.94166 0.95538 0.95726 0.97289 0.99424 0.99682 1.00161 1.02049 1.02388 1.02890 1.03667 1.05431 1.05671 1.07085 1.08657 1.09524 1.10278 1.10951 1.11984 1.12522 1.13201 1.14073 1.14991 1.16803 1.17586 1.18766 1.19399 1.22293 1.22899 1.24523 1.28211 1.30680 1.31407 1.32884 1.35183 1.36598 1.39936 1.62605 1.71180 1.72686 1.75418 1.77425 1.78009 4.97437 5.02083 5.03283 5.58172 22.45367 22.47927 22.49893 22.51644 22.52211 22.57022 22.59473 22.61073 22.61666 22.63041 22.63534 22.65038 41.50683 41.51839 41.53323 41.53789 41.54497 41.56825 142.91942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Si O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.490114 -0.597271 -0.598789 -0.300515 -0.282083 -0.298692 -0.286077 -1.065113 -1.085640 -0.285250 -0.255146 -0.243316 -0.219156 -0.304736 -0.243051 -0.252267 -0.249650 -0.296352 -0.213892 0.253701 0.233304 0.245258 0.241426 0.226835 0.313213 0.255609 0.184439 0.193172 0.205215 0.206705 0.226595 0.168767 0.214794 0.201019 0.207409 0.211170 0.175659 0.262101 0.180815 0.205516 0.186806 0.212928 0.192204 0.177999 0.204224 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 Si O O O O O O C C C C C C C C C C C C 1.490114 -0.597271 -0.598789 -0.300515 -0.282083 -0.298692 -0.286077 -0.332850 -0.304165 0.154798 0.143241 0.189984 0.164405 0.103691 0.143778 0.190649 0.142672 0.108779 0.168330 0.00000 -1.32788751e+00 1.25424939e+00 -6.29646384e-02 1.98861770e+02 -2.34153116e-01 1.74780236e+02 -3.12763123e+00 3.91687233e+00 1.48039859e+02 -5.7244 -0.0012 -0.0007 0.0010 6.1832 10.7013 28.1735 36.5313 40.3328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1050 36.4710 40.2980 44.3870 74.3209 82.8937 101.1707 107.6983 114.7295 120.5395 122.4552 131.5952 138.5504 143.6550 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