Gaussian 09 GINC-KIMIK2029 CBGUSER 000239453 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,11,12,17,18,8,9,13,14,5,6,7,15,16,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:42OOO1O1CC3C3C3C3CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s1s2s7;s5;s5;s7s8;s7s9;s1s3;s2s4;s15;s16;s17;s18;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8477.inp" -scrdir="/scratch/" chk=000239453.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 10 15 10 16 15 16 6 11 12 21 8 9 10 13 14 13 22 14 23 24 25 26 27 28 29 30 31 32 17 18 19 33 34 20 35 36 37 38 39 40 41 42 1.4639 1.3833 1.4389 1.3951 1.2069 1.2026 1.5176 1.5337 1.5337 1.1218 1.403 1.4048 1.5007 1.4001 1.4034 1.3962 1.0884 1.3947 1.0889 1.112 1.0963 1.0953 1.0956 1.0955 1.0953 1.0963 1.0915 1.0939 1.5028 1.5027 1.522 1.1132 1.1135 1.5219 1.1136 1.1131 1.0977 1.0965 1.1003 1.0978 1.0968 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 11 11 12 5 5 8 10 10 13 6 6 13 6 6 14 1 1 1 2 2 7 5 5 5 25 25 26 5 5 5 28 28 29 7 7 8 7 7 9 1 1 3 2 2 4 15 15 15 19 19 33 16 16 16 20 20 35 17 17 17 37 37 38 18 18 18 40 40 41 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 11 12 21 12 21 21 8 9 9 13 14 14 13 22 22 14 23 23 2 7 24 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 31 31 9 32 32 3 17 17 4 18 18 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.4282 119.1745 110.4549 110.4424 108.8837 111.466 107.7412 107.7407 121.086 119.5934 119.3206 121.8974 118.0887 120.0113 120.4208 119.8833 119.6957 120.4521 120.1121 119.4357 101.5734 109.2191 109.4986 108.0316 111.2201 116.2738 111.1741 111.1346 111.9607 107.7063 107.2759 107.371 111.9612 111.1313 111.1795 107.3677 107.2906 107.6919 119.9354 119.5087 120.5558 119.8549 119.9316 120.2101 121.0251 108.2111 130.7637 121.5176 107.2918 131.1904 110.8666 110.2497 108.1865 110.9825 110.8132 105.58 110.8112 108.1899 110.4149 110.8496 110.9872 105.4239 111.7444 111.1145 111.4363 107.5826 107.0903 107.6526 111.8161 111.106 111.5246 107.5105 107.0612 107.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 16 16 16 10 10 11 11 12 12 21 21 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21 5 5 9 9 5 5 8 8 13 13 13 14 14 14 10 10 14 14 10 10 13 13 6 6 22 22 6 6 23 23 1 1 1 3 3 3 2 2 2 4 4 4 15 15 15 33 33 33 34 34 34 16 16 16 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 15 15 10 10 10 16 16 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 7 24 3 17 1 7 24 4 18 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 22 13 22 14 23 14 23 1 2 24 1 2 24 8 31 8 31 9 32 9 32 7 31 7 31 7 32 7 32 19 33 34 19 33 34 20 35 36 20 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -149.6108 96.435 -31.9358 -5.2079 174.8172 84.146 -161.0173 -32.2777 4.8384 -175.3184 -61.8204 118.0773 61.9491 -118.1532 -179.9396 -0.042 -55.3993 -175.3606 64.5731 -178.576 61.4627 -58.6036 63.4173 -56.544 -176.6103 -64.5027 175.4371 55.4925 58.6811 -61.3791 178.6763 176.6882 56.6279 -63.3166 -179.9628 0.1955 0.1393 -179.7025 179.8325 -0.2635 -0.268 179.636 92.8571 -16.8324 -142.6498 -86.5468 163.7637 37.9463 179.7727 -0.1166 -0.8346 179.2761 -179.8782 0.7958 0.7062 -178.6197 0.411 -179.7008 -179.7469 0.1412 -0.1535 179.1705 179.9418 -0.7341 141.8626 18.558 -96.4362 -38.109 -161.4136 83.5922 -141.2561 97.0299 -17.8684 38.5662 -83.1478 161.9539 -66.2746 173.5502 53.4943 56.607 -63.5682 176.3759 173.577 53.4018 -66.654 66.3258 -173.548 -53.5154 -173.5341 -53.4079 66.6247 -56.7317 63.3945 -176.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11569 LenP2D= 35916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00080 0.00273 0.00324 0.00326 0.00463 0.00489 0.00554 0.00872 0.01214 0.01442 0.01582 0.01779 0.02060 0.02080 0.02094 0.02099 0.02116 0.02126 0.02161 0.02483 0.03799 0.03857 0.04124 0.04472 0.04772 0.04871 0.05303 0.05439 0.05466 0.05475 0.05543 0.05556 0.05622 0.05635 0.05666 0.05688 0.05720 0.06573 0.08270 0.09647 0.09755 0.10091 0.13136 0.13217 0.15486 0.15933 0.15985 0.15994 0.15998 0.15999 0.16000 0.16001 0.16002 0.16003 0.16011 0.16016 0.16035 0.16060 0.16083 0.16203 0.16917 0.18314 0.19804 0.20462 0.21998 0.22034 0.22093 0.22947 0.23752 0.24180 0.24927 0.25005 0.25097 0.25251 0.25383 0.26738 0.27225 0.29133 0.29237 0.30097 0.30511 0.31103 0.31419 0.32088 0.32120 0.32207 0.32248 0.32296 0.32364 0.32433 0.33090 0.33652 0.33710 0.33938 0.33961 0.34048 0.34079 0.34096 0.34130 0.34191 0.34202 0.34210 0.34378 0.34568 0.34674 0.34956 0.35025 0.35806 0.41256 0.41619 0.41715 0.45138 0.45272 0.45517 0.45641 0.47168 0.48955 0.92192 1.02633 RFO step: Lambda=-1.13837530D-08. 1 2 3 0.00218662 0.00000402 0.00000000 0.00000306 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.83969 2.66156 2.75875 2.68192 2.36237 2.35478 2.89275 2.93379 2.93331 2.09533 2.68579 2.67869 2.84630 2.67701 2.67302 2.66170 2.07226 2.66843 2.07263 2.08788 2.08766 2.08982 2.08993 2.08996 2.08973 2.08777 2.06798 2.07155 2.86998 2.86658 2.90852 2.08906 2.09419 2.90782 2.09366 2.09034 2.08585 2.08659 2.08426 2.08533 2.08621 2.08459 2.02610 2.02969 1.94639 1.94884 1.87554 1.93415 1.87763 1.87751 2.11594 2.10730 2.05995 2.12563 2.07392 2.08323 2.11518 2.08891 2.07909 2.11531 2.08230 2.08557 1.82456 1.93833 1.86743 1.91147 1.93643 1.97917 1.94117 1.92857 1.93839 1.89119 1.88145 1.88100 1.93958 1.92805 1.94143 1.88037 1.88174 1.89056 2.09664 2.08174 2.10474 2.09606 2.08736 2.09965 2.14898 1.91974 2.21446 2.14365 1.91365 2.22589 1.96848 1.88854 1.86823 1.95240 1.93342 1.84669 1.96947 1.87231 1.88555 1.93819 1.94969 1.84234 1.93960 1.92465 1.93482 1.89151 1.87566 1.89604 1.93950 1.92406 1.93740 1.89204 1.87454 1.89468 -2.46316 1.76024 -0.40815 -0.12715 3.01598 1.32537 -2.87977 -0.68179 0.04584 -3.09366 -1.09129 2.05034 1.08318 -2.05837 3.13815 -0.00340 -0.99590 -3.09707 1.09956 3.10461 1.00344 -1.08311 1.05658 -1.04459 -3.13114 -1.10711 3.08989 0.98970 1.07419 -1.01200 -3.11219 3.12229 1.03610 -1.06409 3.14085 -0.00213 -0.00078 3.13943 3.14025 0.00096 -0.00131 -3.14059 1.44534 -0.56100 -2.73432 -1.66508 2.61177 0.43845 -3.11175 0.04174 -0.00149 -3.13119 3.11063 -0.01461 -0.00056 -3.12580 0.00218 3.13172 -3.13803 -0.00849 0.00198 3.12710 3.14127 -0.01680 2.93322 0.76396 -1.21917 -0.20677 -2.37603 1.92402 -3.01612 1.12683 -0.85184 0.12769 -2.01255 2.29197 -1.09365 3.09160 0.99110 1.04012 -1.05782 3.12487 3.09589 0.99795 -1.10255 1.07560 -3.10944 -1.00937 -3.10463 -1.00649 1.09359 -1.05294 1.04519 -3.13792 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00013 -0.00016 0.00001 0.00001 0.00002 -0.00008 -0.00004 0.00007 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00046 0.00050 0.00044 -0.00026 -0.00040 -0.00019 -0.00017 -0.00025 -0.00023 -0.00044 0.00057 0.00059 0.00058 0.00060 0.00054 0.00056 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00007 -0.00008 -0.00009 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 0.00002 0.00005 0.00001 0.00003 -0.00006 -0.00007 -0.00004 -0.00005 -0.00089 -0.00090 -0.00079 -0.00077 -0.00077 -0.00067 0.00008 0.00011 -0.00004 -0.00001 -0.00011 -0.00005 0.00001 0.00008 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00004 -0.00002 -0.00296 -0.00312 -0.00324 -0.00311 -0.00327 -0.00338 -0.00328 -0.00353 -0.00358 -0.00350 -0.00375 -0.00380 -0.00199 -0.00195 -0.00195 -0.00179 -0.00176 -0.00176 -0.00171 -0.00168 -0.00168 0.00008 0.00013 0.00009 0.00036 0.00040 0.00037 0.00036 0.00041 0.00037 2.83953 2.66169 2.75891 2.68194 2.36235 2.35479 2.89274 2.93378 2.93334 2.09533 2.68581 2.67868 2.84627 2.67702 2.67300 2.66169 2.07225 2.66844 2.07263 2.08788 2.08766 2.08982 2.08993 2.08996 2.08973 2.08777 2.06798 2.07155 2.86995 2.86659 2.90858 2.08902 2.09420 2.90783 2.09360 2.09038 2.08587 2.08658 2.08426 2.08531 2.08621 2.08460 2.02604 2.02959 1.94647 1.94878 1.87554 1.93415 1.87762 1.87750 2.11593 2.10730 2.05995 2.12558 2.07396 2.08322 2.11518 2.08891 2.07909 2.11531 2.08230 2.08558 1.82457 1.93835 1.86750 1.91143 1.93638 1.97916 1.94118 1.92855 1.93842 1.89118 1.88145 1.88099 1.93956 1.92805 1.94143 1.88038 1.88175 1.89056 2.09664 2.08174 2.10474 2.09606 2.08737 2.09964 2.14893 1.91976 2.21450 2.14364 1.91366 2.22588 1.96845 1.88867 1.86811 1.95247 1.93328 1.84679 1.96943 1.87247 1.88545 1.93832 1.94954 1.84235 1.93961 1.92468 1.93474 1.89147 1.87573 1.89607 1.93951 1.92406 1.93738 1.89207 1.87453 1.89466 -2.46270 1.76073 -0.40771 -0.12741 3.01557 1.32518 -2.87995 -0.68203 0.04561 -3.09410 -1.09072 2.05093 1.08376 -2.05777 3.13869 -0.00284 -0.99594 -3.09710 1.09954 3.10459 1.00343 -1.08311 1.05658 -1.04458 -3.13112 -1.10718 3.08981 0.98961 1.07417 -1.01202 -3.11222 3.12225 1.03606 -1.06414 3.14088 -0.00208 -0.00077 3.13946 3.14019 0.00090 -0.00134 -3.14064 1.44445 -0.56190 -2.73511 -1.66585 2.61100 0.43778 -3.11166 0.04185 -0.00153 -3.13120 3.11052 -0.01465 -0.00055 -3.12572 0.00222 3.13173 -3.13802 -0.00851 0.00201 3.12707 3.14131 -0.01683 2.93026 0.76083 -1.22241 -0.20988 -2.37930 1.92064 -3.01940 1.12329 -0.85542 0.12419 -2.01630 2.28817 -1.09563 3.08965 0.98915 1.03833 -1.05957 3.12311 3.09418 0.99627 -1.10423 1.07569 -3.10932 -1.00927 -3.10427 -1.00609 1.09396 -1.05258 1.04560 -3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.009974 0.002187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.796983e-08 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 10 15 10 16 15 16 6 11 12 21 8 9 10 13 14 13 22 14 23 24 25 26 27 28 29 30 31 32 17 18 19 33 34 20 35 36 37 38 39 40 41 42 1.5027 1.4084 1.4599 1.4192 1.2501 1.2461 1.5308 1.5525 1.5522 1.1088 1.4213 1.4175 1.5062 1.4166 1.4145 1.4085 1.0966 1.4121 1.0968 1.1049 1.1047 1.1059 1.1059 1.106 1.1058 1.1048 1.0943 1.0962 1.5187 1.5169 1.5391 1.1055 1.1082 1.5388 1.1079 1.1062 1.1038 1.1042 1.1029 1.1035 1.104 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 6 11 11 12 5 5 8 10 10 13 6 6 13 6 6 14 1 1 1 2 2 7 5 5 5 25 25 26 5 5 5 28 28 29 7 7 8 7 7 9 1 1 3 2 2 4 15 15 15 19 19 33 16 16 16 20 20 35 17 17 17 37 37 38 18 18 18 40 40 41 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 11 12 21 12 21 21 8 9 9 13 14 14 13 22 22 14 23 23 2 7 24 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 31 31 9 32 32 3 17 17 4 18 18 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.0871 116.2926 111.5202 111.6601 107.4608 110.8187 107.5804 107.5735 121.2342 120.7394 118.0264 121.7895 118.8267 119.36 121.1911 119.6857 119.1232 121.1985 119.307 119.4944 104.5393 111.0581 106.9959 109.5193 110.9493 113.398 111.2211 110.4989 111.0617 108.357 107.7992 107.7733 111.1298 110.4689 111.2357 107.7371 107.816 108.3209 120.1286 119.2751 120.5927 120.0952 119.5968 120.3013 123.1276 109.993 126.8793 122.8218 109.6439 127.5342 112.7855 108.2055 107.0417 111.8645 110.7766 105.8078 112.8422 107.2754 108.0342 111.0499 111.7092 105.5583 111.1308 110.2746 110.857 108.3757 107.4674 108.6351 111.125 110.2404 111.0047 108.4059 107.4033 108.5569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 16 16 16 10 10 11 11 12 12 21 21 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21 5 5 9 9 5 5 8 8 13 13 13 14 14 14 10 10 14 14 10 10 13 13 6 6 22 22 6 6 23 23 1 1 1 3 3 3 2 2 2 4 4 4 15 15 15 33 33 33 34 34 34 16 16 16 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 15 15 10 10 10 16 16 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 7 24 3 17 1 7 24 4 18 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 22 13 22 14 23 14 23 1 2 24 1 2 24 8 31 8 31 9 32 9 32 7 31 7 31 7 32 7 32 19 33 34 19 33 34 20 35 36 20 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -141.1286 100.8542 -23.3853 -7.2849 172.8027 75.938 -164.9988 -39.0634 2.6263 -177.2539 -62.5263 117.476 62.0617 -117.9361 179.8029 -0.1948 -57.0609 -177.4491 63.0004 177.881 57.4929 -62.0576 60.5378 -59.8504 -179.4009 -63.4327 177.0376 56.7055 61.5463 -57.9833 -178.3155 178.8938 59.3642 -60.968 179.9576 -0.1219 -0.0446 179.8758 179.923 0.0552 -0.0748 -179.9426 82.8119 -32.1429 -156.6649 -95.402 149.6432 25.1212 -178.29 2.3915 -0.0854 -179.4039 178.2259 -0.8368 -0.0322 -179.095 0.1251 179.4345 -179.7959 -0.4864 0.1137 179.1698 179.9812 -0.9627 168.0611 43.7715 -69.8535 -11.8471 -136.1367 110.2382 -172.8111 64.5624 -48.8069 7.3159 -115.3106 131.3201 -62.6613 177.1357 56.7859 59.5945 -60.6085 179.0416 177.3814 57.1784 -63.1715 61.6276 -178.158 -57.8325 -177.8821 -57.6677 62.6578 -60.3293 59.8852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,17,18,8,9,13,14,5,6,7,15,16,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:42OOO1O1CC3C3C3C3CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s1s2s7;s5;s5;s7s8;s7s9;s1s3;s2s4;s15;s16;s17;s18;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249139 0.000000 2.256317 3.991998 0.000000 3.180785 2.268669 4.083627 0.000000 6.454041 6.448245 6.935198 8.395056 0.000000 4.981868 4.968326 5.574087 6.893034 1.517631 0.000000 2.416933 2.378984 3.402273 4.147203 4.322862 2.805319 0.000000 4.509906 4.103520 5.648936 6.233314 2.543730 1.403045 2.420886 0.000000 4.432441 4.783798 4.506687 6.389592 2.526369 1.404839 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9.484131 6.520406 8.379334 4.552376 9.358436 10.348702 8.805632 8.537946 10.126046 8.921543 4.107823 6.671899 5.918081 5.379911 0.000000 4.756291 2.549542 6.353511 3.211227 8.291187 6.940089 4.728327 5.925043 6.917953 3.964638 9.082377 8.366661 4.732252 5.929198 5.889808 2.136257 6.772878 1.106158 8.185096 2.202394 8.967720 6.262905 7.875781 4.305770 9.294803 10.086441 8.680657 7.904636 9.446421 8.053782 4.086800 6.286727 6.918567 6.419754 1.763091 0.000000 4.052256 6.347855 2.984598 6.194529 8.448831 7.303131 5.669680 7.341206 6.465230 5.195053 8.547147 9.819434 6.594527 5.598152 2.841333 6.695295 2.193654 8.039571 1.103786 8.831763 8.471689 8.181353 6.736644 5.160981 7.728112 9.481946 8.745403 10.045224 10.644800 9.987263 6.960825 5.168988 2.561236 3.113591 7.991172 8.697704 0.000000 4.570682 6.785597 3.989282 6.288632 9.850472 8.626402 6.687079 8.427476 7.903775 5.922777 9.884652 11.159542 7.510805 6.914680 3.497145 6.856240 2.183093 8.036334 1.104175 8.630706 9.996987 9.180279 8.310075 5.947102 9.096403 10.859291 9.932662 11.256236 12.033828 11.343604 7.639997 6.550864 2.554855 2.518235 7.870502 8.861574 1.790523 0.000000 4.136295 6.180238 2.776185 5.376627 9.474786 8.181292 6.066061 8.120172 7.237042 5.192654 9.780441 10.724426 7.150110 6.122579 2.791448 6.152026 2.189562 7.491719 1.102945 8.006160 9.515189 9.013149 7.555253 4.906190 9.070916 10.767724 9.946166 10.918200 11.632540 10.742861 7.410297 5.530873 3.117928 2.564596 7.574758 8.268040 1.779236 1.792761 0.000000 5.758025 4.087300 6.722565 2.948547 10.322827 8.889966 6.342932 8.073787 8.536341 5.168076 11.212366 10.508514 6.788054 7.330052 6.451916 2.832578 7.210735 2.193041 8.402357 1.103507 10.840477 8.587194 9.355371 5.019181 11.308339 12.242530 10.934864 10.189809 11.599531 10.076277 6.310789 7.323472 7.676933 6.608626 3.115335 2.563270 9.110146 9.020149 8.189849 0.000000 6.286857 4.576331 7.715327 3.995736 10.789462 9.399851 6.972675 8.367207 9.284664 5.891337 11.512759 10.908782 7.100765 8.162168 7.183010 3.495647 7.727837 2.182178 9.056525 1.103973 11.453475 8.683222 10.216152 6.050151 11.648683 12.540213 11.069473 10.421341 11.987788 10.598078 6.379077 8.345731 7.988661 7.038551 2.524366 2.547361 9.806134 9.540811 9.018438 1.790473 0.000000 5.296505 4.138487 6.469499 2.818821 10.683962 9.202943 6.505529 8.284964 8.882944 5.179885 11.369801 11.047362 6.910905 7.616423 5.940428 2.801347 6.347612 2.191230 7.563769 1.103118 11.253779 8.766966 9.759825 5.201493 11.340914 12.444380 11.020893 10.682229 12.150294 10.773979 6.312240 7.628086 6.751189 5.561200 2.567138 3.118416 8.395813 8.005222 7.444153 1.778419 1.791858 0.000000 0.4152489 0.1709328 0.1314895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 235 236 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11421 LenP2D= 35324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.118016166799 -922.107651045716 0.010365121082 -922.408236214746 -0.300585169030 -921.591105546539 0.817130668207 -922.548053226139 -0.956947679600 -922.619954978522 -0.071901752383 -922.622704913740 -0.002749935218 -922.622783534198 -0.000078620458 -922.622800522757 -0.000016988559 -922.622885723840 -0.000085201083 -922.622885895869 -0.000000172030 -922.622885987787 -0.000000091918 -922.622886133112 -0.000000145325 -922.622886157002 -0.000000023891 -922.622886158365 -0.000000001363 -922.622886158443 -0.000000000077 -922.622886158437 0.000000000005 -922.622886158 17 9.191401135464e+02 -5.262230398834e+03 1.866023705502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38999861e-01 -3.50771618e-01 -1.09284408e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005069943 0.001624155 -0.017973951 -0.014396393 -0.011639522 -0.007416797 -0.013397355 0.014080225 0.067335096 0.042363452 0.025751933 0.049675837 -0.003329185 0.003666401 0.006002473 -0.012769732 0.002417473 0.005763456 0.006719033 0.001011316 0.010364502 -0.000531194 -0.001809508 -0.003946057 -0.002280565 0.002212426 0.001820115 0.001556795 -0.006047564 -0.001011676 -0.003962240 0.003545137 -0.002462095 -0.002988091 -0.004059236 0.003073907 0.005273545 -0.005056815 -0.008840741 0.004817178 0.005048970 0.007918460 0.013980145 -0.008908101 -0.054502262 -0.035186191 -0.021032751 -0.043677332 0.007066934 0.004975082 -0.009033360 0.001428780 -0.004247993 -0.011388773 -0.001612669 0.011127086 0.004115552 0.010898502 -0.005689129 0.002144143 0.005001250 -0.003234621 -0.005411779 -0.001614243 -0.003052764 -0.003886889 -0.004018350 0.001412665 0.002842554 -0.004267954 0.001210601 -0.002820094 0.001270629 0.005715397 -0.000354969 -0.007188831 -0.001264224 0.000137292 0.003101444 -0.004052987 -0.004576829 0.002990703 -0.002507468 -0.005656937 -0.007238743 -0.000746840 -0.000247933 0.002285802 -0.001830518 0.005078144 0.001132403 -0.000887868 0.000074695 0.001372663 -0.000131861 0.001089175 -0.000085400 -0.001265825 0.007624683 -0.003214788 -0.000030505 0.001719550 0.000063155 -0.000679829 0.003677180 0.003195069 0.005225412 0.005017474 -0.004275433 -0.001359475 -0.001406080 0.002002347 0.003530477 -0.003174769 0.000892655 -0.000251968 0.002573804 -0.003111503 -0.002087701 0.002646756 0.001512460 -0.002799393 -0.003790355 0.001473975 0.002119711 0.000884829 0.067335096 0.012441918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.640061957178 -922.640073736874 -0.000011779696 -922.640073694090 0.000000042784 -922.640073754014 -0.000000059924 -922.640073762080 -0.000000008065 -922.640073762834 -0.000000000755 -922.640073762880 -0.000000000045 -922.640073762864 0.000000000015 -922.640073763 8 9.180898114442e+02 -5.211459206549e+03 1.841345726616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813603 -18.804229 -18.771569 -18.761745 -10.036933 -10.028661 -10.017418 -9.921600 -9.918457 -9.915152 -9.913880 -9.911134 -9.908310 -9.907946 -9.905256 -9.905203 -9.893339 -9.887043 -9.885624 -9.885520 -1.027498 -0.999482 -0.949335 -0.922021 -0.786266 -0.740152 -0.722316 -0.712943 -0.687236 -0.677114 -0.640976 -0.615223 -0.603659 -0.581359 -0.558355 -0.547681 -0.517992 -0.506747 -0.500844 -0.471101 -0.449676 -0.444729 -0.430866 -0.427456 -0.418351 -0.408351 -0.406177 -0.394944 -0.389634 -0.380421 -0.371456 -0.370810 -0.368155 -0.358240 -0.350705 -0.345405 -0.341458 -0.339438 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0.19550 -0.06832 0.07152 -0.11541 0.12857 0.49742 -0.07056 0.48310 0.12676 -0.19753 -0.12917 -0.29742 0.10532 0.45434 -1.43686 1.31044 0.00868 0.00661 -0.78320 -0.30391 -0.43266 -0.05145 -0.25196 0.19242 0.07558 0.17700 -0.07656 -0.30559 -0.03897 0.16705 0.16215 0.18597 -0.02546 0.02627 0.05767 0.03356 -0.05954 -0.03563 0.21645 -0.01743 -0.01639 -0.03933 -0.01215 -0.03017 -0.02603 0.00168 0.00285 -0.12229 0.00491 -0.00255 -0.01485 -0.00133 0.09246 0.02471 -0.00034 0.00039 -0.00614 0.00492 0.01234 0.00350 0.00196 0.00270 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 1.13245 0.85919 0.95383 0.90666 1.24612 0.98365 1.17449 0.45907 0.16471 0.37181 1.13241 0.85923 0.94979 0.91041 1.02983 1.16111 1.22776 0.20724 0.36987 0.42932 1.13253 0.85915 0.97580 0.86016 1.04033 1.28412 1.05268 0.38152 0.44170 0.21890 1.13254 0.85913 0.97848 0.85654 1.24126 1.09838 1.03552 0.39756 0.31328 0.30943 1.17432 0.81408 0.72205 0.61202 0.85649 0.86554 0.89661 0.09273 0.06330 0.14008 1.17445 0.81394 0.75875 0.40686 0.90573 0.78592 0.87403 -0.15304 0.07360 -0.19375 1.17433 0.81397 0.75241 0.40714 0.87957 0.83479 0.89673 -0.17762 0.12094 -0.16136 1.17436 0.81399 0.74865 0.55935 0.91828 0.80910 0.89132 0.06655 0.24072 0.17742 1.17439 0.81401 0.74989 0.56613 0.92146 0.80403 0.88800 0.15407 0.21818 0.17703 1.17453 0.81387 0.75415 0.66046 0.89739 0.68185 0.90623 0.07952 0.02240 0.18462 1.17427 0.81433 0.72644 0.69081 0.90806 0.91221 0.87759 0.20497 0.22387 0.15933 1.17427 0.81433 0.72641 0.69093 0.91728 0.85910 0.92160 0.21893 0.12959 0.23982 1.17438 0.81396 0.75066 0.57414 0.93108 0.79541 0.88612 0.07949 0.19944 0.17556 1.17439 0.81399 0.75187 0.57164 0.92227 0.79962 0.89005 0.08397 0.22116 0.18162 1.17471 0.81395 0.81313 0.23826 0.72634 0.83239 0.85778 0.14646 0.02313 0.05596 1.17472 0.81393 0.81304 0.24686 0.78643 0.84128 0.78599 0.04548 0.06736 0.12105 1.17424 0.81423 0.72675 0.64136 0.92705 0.85835 0.90189 0.20262 0.07342 0.16477 1.17423 0.81422 0.72590 0.64423 0.89197 0.88753 0.90936 0.09327 0.16554 0.18516 1.17423 0.81442 0.72497 0.68277 0.93144 0.85893 0.91931 0.22943 0.13952 0.18650 1.17423 0.81442 0.72488 0.68360 0.85239 0.93076 0.92740 0.12423 0.21753 0.21058 0.51792 0.27210 0.51678 0.25328 0.51612 0.24834 0.50467 0.21512 0.51078 0.26060 0.51088 0.27591 0.51141 0.27750 0.51141 0.27794 0.51091 0.27582 0.51076 0.26092 0.51381 0.23100 0.51294 0.22747 0.50706 0.24957 0.50525 0.24712 0.50528 0.24811 0.50636 0.24646 0.50953 0.26634 0.51063 0.27454 0.50838 0.25428 0.50916 0.26261 0.51047 0.27212 0.50869 0.25823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.252007 -0.276973 -0.246902 -0.222116 -0.237233 0.553497 0.459113 -0.399751 -0.467180 -0.175030 -0.691891 -0.692253 -0.380234 -0.410573 0.317880 0.303866 -0.484676 -0.491418 -0.661520 -0.660018 0.209978 0.229942 0.235538 0.280206 0.228619 0.213204 0.211092 0.210645 0.213277 0.228320 0.255190 0.259590 0.243370 0.247630 0.246611 0.247188 0.224130 0.214826 0.237341 0.228231 0.217408 0.233085 0.00000 -5.06898662e-01 -5.77350231e-01 -1.00959706e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2884 -1.4675 -2.5661 3.2247 -108.8387 -112.1841 -120.0884 -2.7328 -9.2374 -2.0934 4.8650 1.5197 -6.3847 -2.7328 -9.2374 -2.0934 -17.2024 12.7082 16.0657 44.4235 -29.2428 -18.6485 1.6672 -14.6966 -19.3862 -10.1525 -7277.1307 -3026.1024 -602.0038 -473.6346 -134.1968 -439.5673 -183.5156 -8.1778 -130.9007 -1668.3752 -1351.0666 -633.5777 -16.7503 -28.8623 -164.3957 0 -922.6400738 3.575E-9 7.658E-6 3.6170339,1.129833,-4.746867,-2.0317564,-6.8677441,-1.5564111 C01 [X(C16H22O4)] -0.5068987 -0.5773502 -1.0095971 @ 0.000002182 -0.000022355 -0.000001814 0.000003967 -0.000015989 -0.000008573 0.000003864 -0.000001576 -0.000001652 0.000003722 -0.000003165 0.000006448 -0.000003688 0.000026759 -0.000015040 0.000001020 -0.000003951 0.000007547 0.000000278 0.000000733 0.000010612 0.000002616 0.000001119 -0.000002856 0.000000003 -0.000007146 0.000003245 -0.000009002 0.000033422 0.000001870 0.000002254 -0.000011607 0.000010938 0.000001253 -0.000014496 0.000006287 -0.000001750 0.000001470 -0.000003676 0.000003357 -0.000006169 0.000001760 -0.000001447 0.000009574 0.000005468 -0.000003330 0.000009313 -0.000008584 0.000014243 -0.000015661 -0.000008159 -0.000028615 0.000003755 -0.000024646 -0.000005676 0.000006475 0.000001917 0.000019010 -0.000001378 0.000011476 0.000000128 0.000002654 -0.000001253 -0.000001028 0.000001080 0.000000644 0.000000092 0.000002037 -0.000000468 0.000000513 -0.000001649 -0.000001225 -0.000000753 0.000000457 0.000000468 -0.000000248 -0.000000858 0.000000736 -0.000004362 0.000000255 -0.000000373 0.000003918 0.000002460 -0.000000044 -0.000000187 -0.000000648 0.000002517 0.000000764 0.000000363 0.000001553 0.000000549 -0.000000728 0.000000043 -0.000000300 0.000000321 -0.000000883 -0.000007367 0.000000671 0.000000387 -0.000006087 0.000006919 0.000002138 0.000005133 -0.000003223 0.000006963 0.000008771 -0.000002661 0.000010819 -0.000001278 0.000000737 -0.000006689 0.000003331 0.000000405 0.000000529 -0.000001093 0.000000295 0.000001086 -0.000000464 -0.000001317 -0.000002742 0.000000007 0.000001167 -0.000003707 -0.000004298 0.000002138 -0.000003070 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,17,18,8,9,13,14,5,6,7,15,16,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:42OOO1O1CC3C3C3C3CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s1s2s7;s5;s5;s7s8;s7s9;s1s3;s2s4;s15;s16;s17;s18;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000239453 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,11,12,17,18,8,9,13,14,5,6,7,15,16,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:42OOO1O1CC3C3C3C3CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s1s2s7;s5;s5;s7s8;s7s9;s1s3;s2s4;s15;s16;s17;s18;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9537.inp" -scrdir="/scratch/" chk=000239453-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 000239453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000037 0.114974 0.026705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.3836071498 244 568 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,17,18,8,9,13,14,5,6,7,15,16,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:42OOO1O1CC3C3C3C3CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s1s2s7;s5;s5;s7s8;s7s9;s1s3;s2s4;s15;s16;s17;s18;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343240 0.000000 2.339006 4.035749 0.000000 3.068953 2.341803 3.804053 0.000000 6.561103 6.560164 7.158280 8.556928 0.000000 5.079327 5.068077 5.774629 7.033755 1.530775 0.000000 2.480573 2.422645 3.527199 4.207094 4.386416 2.855649 0.000000 4.522294 4.218279 5.774009 6.407707 2.572847 1.421259 2.448215 0.000000 4.576801 4.825448 4.745670 6.440711 2.563351 1.417499 2.449055 2.433629 0.000000 1.502700 1.459867 2.773134 2.754268 5.891808 4.361172 1.506195 3.840606 3.817345 0.000000 6.995427 7.279574 7.753937 9.340270 1.552497 2.548935 5.163779 3.161219 3.629532 6.619033 0.000000 7.507925 7.045458 8.263799 9.130142 1.552243 2.550841 5.166212 3.159862 3.634741 6.636842 2.555913 0.000000 3.285026 2.836611 4.804139 5.042136 3.871586 2.465236 1.416611 1.408512 2.817154 2.554108 4.468374 4.469008 0.000000 3.357418 3.678661 3.492613 5.079910 3.867995 2.465144 1.414499 2.817165 1.412071 2.514743 4.815771 4.819865 2.443870 0.000000 1.408435 3.545867 1.250114 3.533591 7.190712 5.766715 3.367241 5.498222 4.992291 2.470459 7.616226 8.289133 4.411381 3.756813 0.000000 2.985856 1.419211 4.354559 1.246096 7.942719 6.443733 3.720364 5.633557 6.081943 2.445578 8.692406 8.394948 4.255799 4.831923 3.900559 0.000000 2.398523 4.614012 2.479540 4.408312 8.228994 6.875551 4.652994 6.521643 6.225622 3.792180 8.421248 9.404799 5.470577 5.111080 1.518728 4.804526 0.000000 4.257345 2.400559 5.850972 2.481335 8.714544 7.287124 4.803152 6.287726 7.151377 3.758234 9.424999 8.965390 4.973953 6.029095 5.295370 1.516928 6.025386 0.000000 3.765830 5.997215 2.905940 5.557250 8.994624 7.738299 5.757708 7.609246 6.931481 5.013075 9.150862 10.284945 6.690231 5.903458 2.546760 6.139828 1.539123 7.427652 0.000000 5.384605 3.778053 6.666727 2.909338 10.175152 8.735261 6.171344 7.793052 8.494801 4.986507 10.933552 10.404165 6.473012 7.301998 6.195828 2.545791 6.804952 1.538750 8.093240 0.000000 6.979512 7.132938 7.219997 8.957049 1.108803 2.142730 4.833665 3.453796 2.592989 6.304229 2.163232 2.162919 4.607964 4.003726 7.423698 8.469066 8.498445 9.360080 9.104796 10.773061 0.000000 5.314236 4.862502 6.768464 7.152023 2.781010 2.183161 3.436000 1.096590 3.431659 4.717366 3.037896 3.031139 2.165608 3.913692 6.382089 6.257819 7.289285 6.700929 8.432346 8.228469 3.836123 0.000000 5.399775 5.786026 5.152019 7.208692 2.760281 2.175837 3.439257 3.429924 1.096791 4.686724 3.855769 3.861916 3.913931 2.172996 5.594188 6.970224 6.814551 8.103605 7.318280 9.390079 2.323213 4.342327 0.000000 2.109367 2.122575 2.335636 2.477558 6.401283 4.898186 2.193412 4.623693 4.080516 1.104861 7.269446 7.143134 3.458751 2.681308 2.498198 2.610147 3.954808 4.063848 4.959941 5.050926 6.655964 5.579011 4.766978 0.000000 6.637239 7.276616 7.246365 9.207679 2.207336 2.795245 5.082670 3.460390 3.567664 6.460469 1.104743 3.524530 4.570604 4.656300 7.104786 8.663055 7.796063 9.513507 8.402867 11.005440 2.517678 3.545646 3.725885 7.089297 0.000000 8.093007 8.351410 8.770277 10.416682 2.199022 3.507818 6.227417 4.189329 4.523347 7.697287 1.105886 2.787487 5.534938 5.796343 8.678219 9.764772 9.469930 10.472802 10.138360 11.981589 2.502908 3.962812 4.566120 8.314017 1.792476 0.000000 6.881061 7.031061 7.959639 9.204683 2.206223 2.840096 5.157684 2.923103 4.113283 6.554949 1.105942 2.832856 4.207443 5.112958 7.659392 8.447508 8.389533 9.038091 9.255383 10.569929 3.095907 2.459021 4.577760 7.334769 1.786202 1.786831 0.000000 7.428824 6.786281 8.483636 8.990842 2.206874 2.846987 5.167624 2.927640 4.123762 6.581376 2.829667 1.105958 4.215128 5.123846 8.361644 8.136545 9.420530 8.545577 10.426982 10.006518 3.096208 2.454821 4.587774 7.212422 3.852033 3.158096 2.657741 0.000000 8.541091 8.148001 9.223351 10.227557 2.198377 3.508716 6.228940 4.190143 4.524924 7.712120 2.790832 1.105835 5.536727 5.797586 9.275086 9.500374 10.356384 10.061042 11.174374 11.499893 2.498887 3.961572 4.567118 8.201947 3.802179 2.565236 3.169489 1.786390 0.000000 7.531594 6.863832 8.152404 8.833236 2.207339 2.795247 5.081976 3.452797 3.574974 6.486532 3.524854 1.104800 4.565719 4.660428 8.292473 8.138230 9.527204 8.711616 10.408662 10.080297 2.520418 3.529864 3.737254 6.861009 4.383150 3.802017 3.852544 1.786453 1.792073 0.000000 3.334090 2.522400 5.248891 4.836046 4.751135 3.457487 2.172665 2.179534 3.911435 2.764839 5.191801 5.186389 1.094327 3.432478 4.648416 3.871892 5.548584 4.323046 6.912238 5.858473 5.583920 2.499214 5.008198 3.790833 5.331112 6.240994 4.728814 4.729358 6.238782 5.315437 0.000000 3.455775 4.021856 2.865737 4.916479 4.743664 3.456558 2.175813 3.913315 2.181205 2.707100 5.708399 5.719904 3.436766 1.096218 3.473705 4.938750 4.891077 6.279744 5.481070 7.400882 4.682162 5.009836 2.505222 2.442028 5.448896 6.640949 6.102866 6.120928 6.647797 5.467183 4.336236 0.000000 2.519799 4.741712 3.232921 4.990015 7.882338 6.599058 4.627332 6.150340 6.147550 4.000070 7.893687 9.078651 5.189772 5.185697 2.139559 5.136402 1.105483 6.226216 2.204153 7.151475 8.238308 6.804760 6.802489 4.430681 7.243763 8.933262 7.773559 9.025411 9.998973 9.321090 5.198816 5.177485 0.000000 2.704497 4.570203 3.095651 3.989186 9.011630 7.601304 5.157168 7.101900 7.001285 4.055937 9.243434 10.092549 5.923326 5.799831 2.126296 4.461028 1.108198 5.547673 2.192505 6.146663 9.347565 7.820496 7.660002 4.196234 8.686057 10.315430 9.129404 10.028124 11.084746 10.173948 5.826819 5.593708 1.765688 0.000000 4.228559 2.662243 6.127516 3.126674 8.755355 7.358138 4.973951 6.228242 7.367768 4.016034 9.295661 9.045774 4.929195 6.309836 5.368845 2.127611 5.890505 1.107918 7.366696 2.195428 9.484131 6.520406 8.379334 4.552376 9.358436 10.348702 8.805633 8.537946 10.126046 8.921544 4.107823 6.671900 5.918081 5.379910 0.000000 4.756291 2.549542 6.353511 3.211227 8.291187 6.940089 4.728327 5.925042 6.917953 3.964638 9.082377 8.366660 4.732252 5.929197 5.889807 2.136257 6.772877 1.106157 8.185096 2.202394 8.967720 6.262905 7.875781 4.305769 9.294803 10.086441 8.680657 7.904635 9.446421 8.053782 4.086799 6.286727 6.918567 6.419753 1.763091 0.000000 4.052256 6.347856 2.984598 6.194529 8.448831 7.303131 5.669681 7.341206 6.465230 5.195053 8.547147 9.819434 6.594527 5.598152 2.841334 6.695295 2.193655 8.039572 1.103787 8.831763 8.471688 8.181353 6.736644 5.160981 7.728111 9.481946 8.745403 10.045224 10.644800 9.987263 6.960825 5.168988 2.561236 3.113592 7.991172 8.697703 0.000000 4.570682 6.785597 3.989282 6.288632 9.850472 8.626401 6.687079 8.427476 7.903775 5.922778 9.884651 11.159541 7.510805 6.914680 3.497145 6.856240 2.183093 8.036335 1.104175 8.630707 9.996986 9.180280 8.310075 5.947101 9.096403 10.859291 9.932662 11.256237 12.033827 11.343604 7.639997 6.550863 2.554856 2.518235 7.870502 8.861574 1.790523 0.000000 4.136294 6.180238 2.776185 5.376626 9.474786 8.181292 6.066061 8.120171 7.237042 5.192654 9.780441 10.724426 7.150111 6.122580 2.791448 6.152025 2.189562 7.491719 1.102945 8.006160 9.515189 9.013149 7.555253 4.906189 9.070916 10.767724 9.946166 10.918200 11.632540 10.742861 7.410296 5.530873 3.117928 2.564596 7.574757 8.268039 1.779237 1.792761 0.000000 5.758025 4.087300 6.722565 2.948546 10.322826 8.889966 6.342931 8.073786 8.536341 5.168076 11.212366 10.508513 6.788054 7.330051 6.451915 2.832578 7.210735 2.193040 8.402357 1.103507 10.840476 8.587194 9.355371 5.019181 11.308338 12.242529 10.934864 10.189808 11.599530 10.076277 6.310788 7.323472 7.676933 6.608625 3.115335 2.563270 9.110146 9.020150 8.189848 0.000000 6.286857 4.576331 7.715327 3.995736 10.789461 9.399850 6.972675 8.367206 9.284664 5.891337 11.512759 10.908781 7.100764 8.162167 7.183010 3.495647 7.727837 2.182178 9.056525 1.103973 11.453474 8.683221 10.216151 6.050151 11.648683 12.540212 11.069473 10.421341 11.987787 10.598078 6.379077 8.345732 7.988661 7.038550 2.524365 2.547360 9.806134 9.540811 9.018437 1.790473 0.000000 5.296505 4.138487 6.469499 2.818820 10.683961 9.202943 6.505529 8.284964 8.882944 5.179884 11.369801 11.047361 6.910905 7.616423 5.940429 2.801346 6.347611 2.191229 7.563770 1.103118 11.253779 8.766966 9.759825 5.201493 11.340913 12.444379 11.020892 10.682228 12.150294 10.773979 6.312239 7.628086 6.751189 5.561200 2.567137 3.118416 8.395814 8.005223 7.444153 1.778418 1.791858 0.000000 C16H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,17,18,8,9,13,14,5,6,7,15,16,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:42OOO1O1CC3C3C3C3CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s1s2s7;s5;s5;s7s8;s7s9;s1s3;s2s4;s15;s16;s17;s18;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4152488 0.1709328 0.1314895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11421 LenP2D= 35324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.138738595732 -922.022294080008 0.116444515724 -922.389000623719 -0.366706543711 -922.450589827684 -0.061589203965 -922.623232203760 -0.172642376077 -922.638810551394 -0.015578347634 -922.639573426264 -0.000762874869 -922.639974031829 -0.000400605566 -922.640005999946 -0.000031968117 -922.640009739980 -0.000003740034 -922.640088352780 -0.000078612799 -922.640088683928 -0.000000331149 -922.640088574065 0.000000109863 -922.640088763581 -0.000000189516 -922.640088778624 -0.000000015043 -922.640088779639 -0.000000001015 -922.640088779684 -0.000000000046 -922.640088779696 -0.000000000011 -922.640088780 18 9.180897772373e+02 -5.211459044338e+03 1.841345571171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086269. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.18D+02 6.61D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.08D+02 1.64D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.71D-01 5.23D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 8.92D-05 7.58D-04. 70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.25D-08 1.08D-05. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.71D-13 8.09D-08. 1 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 6.62D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 580 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.654 3.016 174.938 1.829 17.347 149.313 364.780 11.012 272.418 10.939 72.475 301.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3272.600S Sun Feb 4 22:06:39 2018 -18.81362 -18.80425 -18.77159 -18.76174 -10.03695 -10.02866 -10.01742 -9.92160 -9.91846 -9.91515 -9.91388 -9.91113 -9.90831 -9.90794 -9.90525 -9.90520 -9.89334 -9.88704 -9.88562 -9.88552 -1.02750 -0.99948 -0.94934 -0.92202 -0.78626 -0.74015 -0.72232 -0.71294 -0.68724 -0.67712 -0.64098 -0.61522 -0.60366 -0.58136 -0.55836 -0.54768 -0.51799 -0.50674 -0.50084 -0.47110 -0.44968 -0.44473 -0.43087 -0.42746 -0.41835 -0.40835 -0.40618 -0.39494 -0.38964 -0.38042 -0.37146 -0.37082 -0.36815 -0.35824 -0.35070 -0.34541 -0.34146 -0.33944 -0.33158 -0.32930 -0.32109 -0.31586 -0.31177 -0.30982 -0.30343 -0.30203 -0.29629 -0.28929 -0.28306 -0.27460 -0.26192 -0.23737 -0.22899 -0.22757 -0.21769 -0.05905 -0.04751 -0.04159 -0.03898 0.05958 0.06525 0.08237 0.08752 0.09201 0.09830 0.10348 0.10990 0.11045 0.11288 0.11568 0.12930 0.13522 0.14336 0.14722 0.15559 0.16052 0.16143 0.16177 0.16645 0.16808 0.17050 0.17195 0.17857 0.18399 0.18635 0.18765 0.18846 0.18972 0.19237 0.19443 0.19588 0.20601 0.20895 0.21694 0.22605 0.23298 0.24739 0.25528 0.26124 0.26180 0.27010 0.27347 0.27637 0.27773 0.28060 0.28372 0.28578 0.29473 0.30527 0.31767 0.31937 0.32706 0.32775 0.34156 0.35336 0.35528 0.36127 0.36989 0.37830 0.37913 0.38728 0.39292 0.39471 0.40086 0.40483 0.41546 0.43227 0.43851 0.44118 0.44413 0.44655 0.45607 0.46226 0.46444 0.47580 0.48609 0.49977 0.51999 0.54597 0.55550 0.56218 0.57426 0.58440 0.59347 0.62883 0.64016 0.64335 0.65380 0.65477 0.67354 0.69562 0.71692 0.72532 0.75148 0.76042 0.78831 0.81489 0.83019 0.85024 0.86494 0.87786 0.88564 0.89372 0.89769 0.90967 0.92296 0.93254 0.94561 0.94994 0.97015 0.98300 0.99979 1.01879 1.02175 1.04983 1.06371 1.06493 1.07513 1.07769 1.08567 1.08793 1.09503 1.10125 1.10411 1.10753 1.12220 1.12740 1.13409 1.16931 1.19820 1.21235 1.22499 1.23823 1.27154 1.31163 1.34003 1.36680 1.38027 1.40493 1.49662 1.63890 1.69139 1.71704 1.82115 22.33660 22.37605 22.39723 22.50963 22.55336 22.56290 22.56806 22.58346 22.60996 22.62234 22.63908 22.64766 22.66372 22.68399 22.73864 22.79227 41.50339 41.52852 41.53617 41.55409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.251976 -0.276947 -0.246915 -0.222050 -0.237205 0.553635 0.459069 -0.399800 -0.467299 -0.174814 -0.691928 -0.692232 -0.380368 -0.410456 0.317911 0.303673 -0.484779 -0.491532 -0.661543 -0.659914 0.209979 0.229977 0.235584 0.280135 0.228615 0.213202 0.211099 0.210639 0.213262 0.228304 0.255208 0.259600 0.243373 0.247659 0.246632 0.247210 0.224141 0.214831 0.237350 0.228204 0.217403 0.233059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.251976 -0.276947 -0.246915 -0.222050 -0.027226 0.553635 0.459069 -0.169822 -0.231714 0.105321 -0.039011 -0.040027 -0.125160 -0.150856 0.317911 0.303673 0.006253 0.002310 0.014778 0.018752 0.00000 -6.11680463e-01 -5.84748362e-01 -9.45260049e-01 2.41654104e+02 3.01637795e+00 1.74938241e+02 1.82890178e+00 1.73466959e+01 1.49313140e+02 -0.0009 -0.0005 0.0003 2.1854 6.5285 8.7897 18.5669 21.4029 26.0313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4885 21.3846 25.9827 36.9253 40.0642 50.5561 57.5222 60.4268 64.7255 95.0176 149.7097 158.4595 172.6449 188.9179 200.1072 214.2570 216.6026 227.5574 248.1905 269.6093 281.5827 292.9405 320.1547 337.8321 386.3429 405.9132 465.6861 496.1865 534.5090 538.9588 548.6088 561.6116 591.9278 628.4718 637.0166 651.3310 727.6325 754.0047 790.9480 793.2139 812.5426 829.5280 836.8551 854.9441 867.2186 889.4552 895.6110 921.1325 953.4758 969.3514 974.7045 981.8198 1007.7519 1014.2467 1021.4184 1052.3912 1059.0283 1080.3948 1085.7886 1086.6584 1108.6906 1113.7737 1118.4294 1130.9792 1156.5850 1194.0149 1218.5951 1222.9767 1243.1027 1244.3587 1293.5050 1307.8457 1314.8483 1318.5119 1339.7407 1343.3369 1358.0744 1378.8417 1390.8580 1398.0592 1398.5269 1401.3550 1417.6178 1442.3011 1442.9300 1467.3746 1468.3068 1471.7605 1472.7556 1480.1217 1481.4374 1482.1150 1484.5281 1510.4201 1585.1650 1624.4062 1648.4238 1667.9439 2974.8508 2977.5810 2981.1925 2995.7881 2996.6088 2999.5162 3000.9597 3046.4385 3051.4815 3051.8231 3067.7289 3074.8473 3078.3680 3082.6327 3095.4806 3098.4688 3103.8497 3105.1188 3121.2992 3127.2448 3146.7066 3163.5373 3.0510 2.2844 3.0911 3.3454 2.4771 3.4818 3.5474 4.2306 5.5935 3.7302 4.1257 3.5373 2.0879 1.2354 1.5366 3.4955 1.3129 2.0052 1.4111 4.1762 3.9081 4.3560 4.2117 3.2337 4.3492 2.8631 3.2310 3.9619 3.1515 2.8855 3.3682 4.4531 2.9906 4.7687 5.5452 4.6056 3.4804 3.8072 1.3881 1.3553 3.9770 3.3988 4.8860 1.2505 2.3820 2.6187 4.2093 1.1815 1.4544 1.3805 5.5252 1.3743 2.2797 2.6106 2.0607 1.5483 2.6159 2.9284 1.6447 1.6562 2.3671 2.5847 1.6613 3.1678 1.7147 1.1296 1.7086 2.2188 1.1740 1.1767 1.5606 1.3205 1.2642 1.9007 1.6898 1.7042 1.4920 1.1929 3.1353 1.3733 1.2142 1.2109 2.3095 1.0831 1.0845 1.0441 1.0510 1.0393 1.0394 1.0494 1.0506 1.0515 1.0939 2.4925 6.6410 6.3154 9.5130 10.0221 1.0349 1.0354 1.0842 1.0598 1.0597 1.0392 1.0384 1.0976 1.0950 1.0878 1.1000 1.0992 1.1005 1.0997 1.1004 1.1004 1.1003 1.1002 1.0881 1.0882 1.0962 1.0953 0.0006 0.0006 0.0012 0.0027 0.0023 0.0052 0.0069 0.0091 0.0138 0.0198 0.0545 0.0523 0.0367 0.0260 0.0363 0.0945 0.0363 0.0612 0.0512 0.1789 0.1826 0.2202 0.2543 0.2174 0.3825 0.2779 0.4128 0.5747 0.5305 0.4938 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