Gaussian 09 GINC-KIMIK2028 CBGUSER 000228317 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,5,6,8,9,10,2,3,4,7,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:15.3,16.1/rA:44O1CCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s5;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25750.inp" -scrdir="/scratch/" chk=000228317.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 000228317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 5 6 8 17 5 7 9 18 6 7 10 19 20 21 22 23 11 12 24 13 14 25 15 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2111 1.5423 1.5421 1.5541 1.1168 1.5374 1.5297 1.5521 1.1206 1.5375 1.5255 1.5516 1.1216 1.1086 1.1076 1.1072 1.1076 1.5354 1.5354 1.118 1.5332 1.534 1.119 1.5337 1.5314 1.1229 1.0953 1.0956 1.0956 1.0953 1.0957 1.0954 1.0954 1.0952 1.0974 1.0954 1.0958 1.0962 1.096 1.0952 1.0944 1.0998 1.0951 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 5 5 5 6 6 8 5 5 5 7 7 9 6 6 6 7 7 10 2 2 2 3 3 20 2 2 2 4 4 22 1 1 3 2 2 2 11 11 12 3 3 3 13 13 14 4 4 4 15 15 16 8 8 8 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 8 17 8 17 17 7 9 18 9 18 18 7 10 19 10 19 19 3 20 21 20 21 21 4 22 23 22 23 23 3 4 4 11 12 24 12 24 24 13 14 25 14 25 25 15 16 26 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 109.1039 111.0563 108.6162 110.9696 108.8115 108.222 109.257 112.8781 108.369 110.8585 107.3742 107.9163 108.9487 113.4201 108.2915 111.7746 106.7602 107.3646 112.8114 110.0543 109.7805 109.1476 109.1159 105.6776 111.6135 110.0058 110.2998 110.0053 109.0126 105.7325 120.6588 123.4252 115.9157 111.1789 111.2915 108.36 109.2033 108.3602 108.3559 110.8823 110.4377 108.4075 110.0561 108.6594 108.3255 110.6238 112.7907 106.6262 110.8869 108.2582 107.4106 111.6757 111.0961 111.795 107.2892 107.54 107.2014 111.6661 111.0728 111.8224 107.2675 107.6066 107.1617 112.2524 111.3477 111.6833 107.2234 106.8207 107.2184 111.1402 111.7217 111.5107 107.2454 107.4684 107.5267 110.8451 111.8125 111.8109 107.1167 107.3522 107.6635 110.4183 111.089 112.4934 107.0711 108.0679 107.482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 5 5 9 9 18 18 5 5 5 7 7 7 18 18 18 7 7 7 10 10 10 19 19 19 6 6 10 10 19 19 6 6 6 7 7 7 19 19 19 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 3 3 3 14 14 14 25 25 25 3 3 3 13 13 13 25 25 25 4 4 4 16 16 16 26 26 26 4 4 4 15 15 15 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 11 12 24 11 12 24 11 12 24 2 20 21 2 20 21 2 20 21 1 4 1 4 1 4 13 14 25 13 14 25 13 14 25 2 22 23 2 22 23 2 22 23 1 3 1 3 1 3 15 16 26 15 16 26 15 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -57.4719 -179.6354 64.4529 179.9006 57.7372 -58.1746 61.0022 -61.1613 -177.0731 58.8906 -63.5117 -179.7653 -178.43 59.1677 -57.0858 -59.4611 178.1365 61.883 -179.8849 -57.9076 61.1346 58.573 -179.4497 -60.4075 -60.7498 61.2274 -179.7303 52.9284 175.6003 -69.3703 -70.9051 51.7668 166.7962 169.627 -67.7011 47.3282 128.2496 -51.9589 -106.734 73.0574 10.9219 -169.2866 171.3996 -66.3328 52.1991 48.4532 170.7208 -70.7473 -68.8714 53.3963 171.9281 -56.1922 66.2104 -178.2803 178.6286 -58.9689 56.5405 59.5678 -178.0296 -62.5203 -126.4466 53.7683 -0.3127 179.9022 116.8128 -62.9723 -70.3452 54.4977 172.1552 166.0066 -69.1505 48.5071 49.2461 174.0891 -68.2534 59.7191 179.4627 -60.825 -63.4636 56.28 175.9923 178.6995 -61.557 58.1554 -58.727 -178.4207 61.915 64.3887 -55.305 -174.9693 -177.7717 62.5346 -57.1297 -65.6816 174.0926 54.2627 171.8288 51.603 -68.2269 53.3673 -66.8585 173.3117 176.8481 -63.4031 56.9584 -60.4003 59.3485 179.71 58.2663 178.0151 -61.6234 -176.3144 64.2392 -56.5708 57.7683 -61.6782 177.5119 -59.8214 -179.2679 59.9222 56.3265 174.9653 -64.4927 -178.9742 -60.3355 60.2066 -60.8683 57.7704 178.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10927 LenP2D= 35517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.18D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00163 0.00272 0.00302 0.00323 0.00324 0.00349 0.00354 0.00385 0.00485 0.00538 0.00629 0.01795 0.02168 0.03267 0.03373 0.03426 0.03447 0.03601 0.03729 0.04330 0.04497 0.04619 0.04664 0.04823 0.04832 0.04869 0.04968 0.05022 0.05127 0.05173 0.05322 0.05330 0.05369 0.05374 0.05392 0.05433 0.05445 0.05516 0.05541 0.05561 0.05567 0.05599 0.05663 0.05685 0.06002 0.06338 0.08346 0.08536 0.08761 0.09573 0.12306 0.14603 0.15168 0.15439 0.15864 0.15908 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16015 0.16019 0.16035 0.16054 0.16092 0.16248 0.16734 0.17066 0.17145 0.17412 0.17777 0.18719 0.21324 0.21456 0.23174 0.25082 0.26217 0.27130 0.27448 0.27897 0.28076 0.28696 0.28937 0.29035 0.29143 0.29285 0.29369 0.29822 0.30069 0.31142 0.31302 0.31345 0.31542 0.31664 0.31771 0.32167 0.32340 0.32864 0.33014 0.33386 0.33452 0.33834 0.33977 0.34135 0.34160 0.34163 0.34177 0.34194 0.34201 0.34207 0.34212 0.34224 0.34240 0.34262 0.34319 0.34384 0.34477 0.34841 0.36921 0.79101 RFO step: Lambda=-1.48515096D-08. 1 2 3 0.00134401 0.00000118 0.00000000 0.00000088 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 R43 R44 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 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.38551 2.93304 2.93211 2.95725 2.10346 2.94525 2.89824 2.97319 2.09541 2.95066 2.90270 2.94375 2.10755 2.08546 2.09874 2.09555 2.08738 2.92856 2.92953 2.10262 2.92550 2.92463 2.09722 2.92383 2.92532 2.09558 2.09322 2.08952 2.08586 2.09356 2.08947 2.08611 2.08814 2.08952 2.09082 2.08983 2.09202 2.08729 2.08988 2.09204 2.09194 2.08522 2.08978 2.09038 1.89938 1.94929 1.90061 1.95512 1.89047 1.86726 1.90242 1.98579 1.90488 1.94119 1.85945 1.86534 1.91238 2.00139 1.85117 1.97542 1.83673 1.87447 1.98576 1.93756 1.88628 1.89926 1.89383 1.85620 1.97789 1.89373 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2.12084 2.14194 2.02039 1.95979 1.95475 1.87310 1.90617 1.88300 1.88388 1.93927 1.93885 1.89492 1.91877 1.88778 1.88246 1.94133 1.97615 1.85062 1.93729 1.88810 1.86450 1.93360 1.92676 1.96207 1.87893 1.88535 1.87407 1.93201 1.92811 1.96422 1.87801 1.88486 1.87345 1.95943 1.92898 1.93251 1.88370 1.87033 1.88612 1.92447 1.93158 1.96454 1.87921 1.87533 1.88570 1.92917 1.95054 1.94653 1.87176 1.88004 1.88257 1.93673 1.92140 1.94801 1.88169 1.89969 1.87403 -0.97757 -3.12707 1.12688 3.13813 0.98863 -1.04060 1.07976 -1.06974 -3.09897 0.96659 -1.15584 3.08560 3.13053 1.00810 -1.03364 -1.09721 3.06355 1.02180 3.08309 -1.04787 1.01671 0.94729 3.09951 -1.11910 -1.12186 1.03036 3.09494 0.94408 3.11431 -1.15611 -1.23328 0.93695 2.94972 2.96846 -1.14450 0.86827 2.22416 -0.92023 -1.85570 1.28310 0.17087 -2.97351 3.04836 -1.09281 0.97439 0.89189 3.03391 -1.18207 -1.13105 1.01097 3.07817 -0.93296 1.18153 -3.07616 3.10661 -1.06208 0.96341 1.04116 -3.12754 -1.10204 -2.22486 0.91957 0.03304 -3.10572 2.07477 -1.06399 -1.28954 0.90618 2.94496 2.78201 -1.30545 0.73333 0.76269 2.95842 -1.28599 0.97614 3.05585 -1.13519 -1.20309 0.87662 2.96877 3.03668 -1.16680 0.92535 -1.01536 -3.09378 1.09569 1.16679 -0.91162 -3.00534 -3.07353 1.13124 -0.96248 -1.07282 3.10619 1.01678 3.05681 0.95263 -1.13678 1.00543 -1.09874 3.09503 -3.10498 -1.02766 1.08439 -0.95117 1.12614 -3.04499 1.10350 -3.10236 -0.99031 -3.07678 1.12315 -0.98572 0.98927 -1.09398 3.08033 -1.05101 -3.13427 1.04005 0.94502 3.02671 -1.17716 -3.14028 -1.05859 1.02072 -1.08558 0.99611 3.07542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.008311 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.560290e-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 R43 R44 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 5 6 8 17 5 7 9 18 6 7 10 19 20 21 22 23 11 12 24 13 14 25 15 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2624 1.5521 1.5516 1.5649 1.1131 1.5586 1.5337 1.5733 1.1088 1.5614 1.536 1.5578 1.1153 1.1036 1.1106 1.1089 1.1046 1.5497 1.5502 1.1127 1.5481 1.5476 1.1098 1.5472 1.548 1.1089 1.1077 1.1057 1.1038 1.1079 1.1057 1.1039 1.105 1.1057 1.1064 1.1059 1.107 1.1045 1.1059 1.1071 1.107 1.1035 1.1059 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 5 5 5 6 6 8 5 5 5 7 7 9 6 6 6 7 7 10 2 2 2 3 3 20 2 2 2 4 4 22 1 1 3 2 2 2 11 11 12 3 3 3 13 13 14 4 4 4 15 15 16 8 8 8 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 8 17 8 17 17 7 9 18 9 18 18 7 10 19 10 19 19 3 20 21 20 21 21 4 22 23 22 23 23 3 4 4 11 12 24 12 24 24 13 14 25 14 25 25 15 16 26 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 108.8266 111.6861 108.8967 112.0202 108.3159 106.9862 109.0006 113.7775 109.1416 111.2219 106.5387 106.8759 109.5714 114.671 106.0643 113.183 105.2367 107.3991 113.7759 111.0138 108.0761 108.8195 108.5085 106.3522 113.3246 108.5029 110.5187 109.3086 108.0257 106.9655 121.5174 122.725 115.7574 112.2816 111.9972 107.3201 109.2215 107.8914 107.9376 111.109 111.0874 108.5703 109.9433 108.161 107.8563 111.2267 113.2253 106.0308 111.0001 108.1833 106.8283 110.7849 110.3963 112.4197 107.6552 108.0232 107.3746 110.6987 110.4719 112.5421 107.6004 107.9944 107.3388 112.2687 110.5239 110.7277 107.9277 107.1609 108.0621 110.263 110.6744 112.5595 107.6698 107.4482 108.0425 110.5343 111.7596 111.5274 107.2436 107.7177 107.8619 110.9675 110.0851 111.6148 107.812 108.8431 107.3756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 5 5 9 9 18 18 5 5 5 7 7 7 18 18 18 7 7 7 10 10 10 19 19 19 6 6 10 10 19 19 6 6 6 7 7 7 19 19 19 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 3 3 3 14 14 14 25 25 25 3 3 3 13 13 13 25 25 25 4 4 4 16 16 16 26 26 26 4 4 4 15 15 15 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 11 12 24 11 12 24 11 12 24 2 20 21 2 20 21 2 20 21 1 4 1 4 1 4 13 14 25 13 14 25 13 14 25 2 22 23 2 22 23 2 22 23 1 3 1 3 1 3 15 16 26 15 16 26 15 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -56.0126 -179.164 64.5638 179.8013 56.6499 -59.6223 61.8688 -61.2825 -177.5548 55.3828 -66.2185 176.7943 179.3709 57.7696 -59.2176 -62.8654 175.5333 58.5461 176.7436 -59.9408 58.348 54.3696 177.6852 -64.026 -64.1846 59.131 177.4198 54.1002 178.4417 -66.233 -70.6541 53.6873 169.0126 170.0896 -65.5689 49.7563 127.425 -52.7373 -106.3362 73.5014 9.7784 -170.384 174.6871 -62.5794 55.8607 51.1317 173.8652 -67.6947 -64.7755 57.958 176.3982 -53.4548 67.694 -176.2557 178.0037 -60.8475 55.2028 59.6636 -179.1876 -63.1373 -127.4721 52.6924 1.8862 -177.9493 118.8734 -60.9622 -73.8407 51.9646 168.7775 159.4524 -74.7423 42.0707 43.7435 169.5488 -73.6382 55.9696 175.1282 -65.0009 -68.8887 50.2699 170.1408 174.0275 -66.8139 53.057 -58.1095 -177.1935 62.8472 66.9144 -52.1696 -172.1289 -176.031 64.8851 -55.0742 -61.4211 178.0173 58.3054 175.1877 54.6261 -65.0857 57.6509 -62.9107 177.3774 -177.8617 -58.8403 62.173 -54.4579 64.5635 -174.4232 63.2682 -177.7104 -56.6971 -176.3045 64.3323 -56.4964 56.6646 -62.6986 176.4727 -60.2388 -179.602 59.5694 54.1425 173.4122 -67.4504 -179.9312 -60.6615 58.4759 -62.2004 57.0693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:11,12,13,14,15,16,5,6,8,9,10,2,3,4,7,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:15.3,16.1/rA:44O1CCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s5;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080181 0.000000 2.386676 2.565290 0.000000 2.414412 2.547325 2.589784 0.000000 3.479852 1.542302 1.537365 2.973803 0.000000 3.482698 1.542138 2.982717 1.537512 2.512714 0.000000 1.211105 2.932588 1.529715 1.525507 2.500949 2.492865 0.000000 5.450277 1.554134 3.936333 3.923870 2.552725 2.551263 4.378374 0.000000 3.368785 3.199458 1.552095 3.222391 2.574454 3.810237 2.537674 4.589439 0.000000 2.801412 3.946439 3.950289 1.551550 4.416487 2.582170 2.547648 5.132886 4.592772 0.000000 6.379889 2.548920 5.113909 4.418606 3.915885 3.008812 5.289225 1.535404 5.577775 5.377452 0.000000 6.376332 2.550629 4.432938 5.097769 3.006116 3.915948 5.292486 1.535398 4.827831 6.457516 2.503147 0.000000 3.284639 4.498012 2.540876 3.677103 3.916691 4.727166 2.892410 5.982573 1.533173 4.681509 6.864932 6.341861 0.000000 4.627307 3.967535 2.534779 4.655478 3.106376 4.963957 3.885266 5.045926 1.534043 6.084972 6.162061 4.806715 2.513378 0.000000 4.295801 4.529888 5.113599 2.536909 5.392339 3.161352 3.882890 5.518267 5.499149 1.533706 5.330766 6.888018 5.612182 6.976611 0.000000 3.078397 4.489803 4.553151 2.567710 4.810944 3.043845 3.150241 5.420720 5.563729 1.531364 5.735684 6.831536 5.756383 6.963563 2.524290 0.000000 4.495797 1.116846 2.810441 2.778339 2.173887 2.176301 3.285571 2.179038 2.855685 4.219789 2.780841 2.786937 4.141200 3.589959 4.596358 5.077412 0.000000 2.490175 3.509832 1.120576 3.509448 2.169094 3.924451 2.149292 4.715021 2.175951 4.691824 6.022530 5.060103 2.838573 2.700438 5.996716 5.083662 3.854695 0.000000 3.079779 2.771736 2.835717 1.121599 3.340833 2.168959 2.138212 4.198780 2.882426 2.168878 4.542686 5.206997 3.239034 4.335845 2.662349 3.506216 2.531367 3.858936 0.000000 4.397187 2.186426 2.170410 3.984501 1.108647 3.483437 3.461913 2.780316 2.749574 5.474907 4.207922 2.616623 4.217811 2.692575 6.384180 5.919388 2.517000 2.542391 4.168486 0.000000 3.530744 2.182110 2.169205 3.393217 1.107576 2.786588 2.810295 2.779148 3.510180 4.621165 4.206413 3.337196 4.705438 3.992729 5.711213 4.653569 3.095043 2.407159 4.038688 1.766195 0.000000 3.516305 2.184595 3.375511 2.180522 2.781700 1.107225 2.787350 2.788708 4.517543 2.828132 3.359867 4.210934 5.409715 5.602172 3.581147 2.687307 3.098718 4.094866 3.094580 3.793878 2.596900 0.000000 4.401533 2.188640 4.002409 2.168015 3.484456 1.107602 3.453790 2.776692 4.609719 2.793740 2.617968 4.210682 5.474286 5.763312 2.794787 3.321589 2.527824 4.995585 2.503120 4.341912 3.793958 1.765724 0.000000 5.454546 2.181738 4.218255 4.213956 2.788678 2.780852 4.536718 1.118041 5.173821 5.262676 2.165394 2.165333 6.519567 5.652528 5.780363 5.228589 3.096802 4.828901 4.743206 3.128881 2.551678 2.554703 3.111495 0.000000 3.886653 2.796320 2.181288 2.975456 2.748762 3.427272 2.858817 4.159564 1.118997 4.380095 4.900887 4.463010 2.168079 2.164461 5.002874 5.512437 2.122960 3.093396 2.350227 2.963484 3.807089 4.333477 4.011082 4.922276 0.000000 2.564924 4.704224 4.127146 2.159926 4.935841 3.510829 2.663147 6.029418 4.605236 1.122922 6.373473 7.253638 4.324640 6.126299 2.166185 2.152928 4.867274 4.732695 2.514679 5.953171 5.189946 3.790874 3.829711 6.195385 4.534840 0.000000 6.667840 2.811710 5.275779 4.560893 4.241350 3.377861 5.510865 2.190757 5.431448 5.570993 1.095291 2.792419 6.674107 5.980632 5.364794 6.189523 2.588282 6.265883 4.411452 4.437063 4.772093 4.007575 2.888812 3.094413 4.593396 6.490261 0.000000 7.352227 3.509064 6.045240 5.472050 4.728665 4.013059 6.289749 2.183743 6.544313 6.377765 1.095593 2.725763 7.885589 6.991648 6.291688 6.602365 3.781363 6.882436 5.636631 4.886372 4.889429 4.190795 3.613249 2.518879 5.897948 7.403533 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2.120866 3.024078 4.515140 4.864798 2.507727 4.648765 7.499020 3.890849 3.702315 4.382644 1.789311 1.780100 0.000000 2.901818 4.703149 2.860515 3.250582 4.287241 4.554242 2.637007 6.259301 2.216793 3.963791 7.055146 6.868296 1.104997 3.514375 4.784966 5.188030 4.435274 3.239201 2.800759 4.815805 4.975720 5.231107 5.192491 6.719282 2.520430 3.458001 6.849238 8.112871 7.109768 6.666320 7.961868 6.758527 0.000000 4.442711 5.313107 3.539315 4.611731 4.806537 5.622838 3.997513 6.752831 2.195351 5.575440 7.606534 6.983745 1.105725 2.741207 6.231678 6.842864 4.791067 3.804558 3.954332 4.950193 5.678709 6.412692 6.230111 7.366990 2.529012 5.190317 7.254436 8.589856 7.894837 6.569808 8.078448 6.793701 1.787691 0.000000 3.331040 5.218922 2.812625 4.391298 4.299549 5.438791 3.253361 6.668959 2.198464 5.313987 7.754058 6.992308 1.106413 2.829833 6.359564 6.279707 5.064375 2.602408 4.160009 4.533195 4.898006 5.961039 6.279650 7.030256 3.096285 4.847176 7.655439 8.723954 7.967838 6.846406 8.089267 6.607944 1.779503 1.790362 0.000000 5.525241 4.788212 3.536765 5.364208 4.150362 5.746574 4.743634 5.855707 2.191739 6.739976 6.873820 5.548085 2.735697 1.105891 7.418462 7.847760 4.195921 3.760755 4.798030 3.733280 5.118669 6.514202 6.395439 6.545411 2.522592 6.705575 6.533844 7.659398 7.480041 5.017901 6.568223 5.202243 3.748507 2.475847 3.132932 0.000000 4.773102 4.644891 2.815527 5.237712 3.492379 5.582540 4.202963 5.687288 2.197856 6.615920 6.982853 5.435722 2.824825 1.107047 7.614483 7.445909 4.463449 2.539455 5.030935 3.032253 4.187064 6.085243 6.461941 6.097514 3.093226 6.556705 6.924980 7.738683 7.529693 5.246267 6.453531 4.809304 3.857987 3.131100 2.670187 1.786549 0.000000 5.261438 3.576599 2.869885 4.895403 2.837312 4.830019 4.315279 4.382026 2.219656 6.422457 5.570212 3.915496 3.515717 1.104545 7.190301 7.296749 3.198240 3.163572 4.581808 2.129017 3.762915 5.460518 5.544695 4.999444 2.513371 6.635151 5.415511 6.251207 6.270849 3.546775 4.922640 3.449348 4.392511 3.751043 3.865641 1.782003 1.789699 0.000000 4.931688 5.685129 6.065617 3.525379 6.458870 4.256611 4.732708 6.675890 6.443523 2.194850 6.441708 8.074556 6.439355 7.948765 1.105918 2.777732 5.773611 6.860710 3.677548 7.480542 6.681161 4.546884 3.878203 6.896207 5.957505 2.510616 6.374654 7.417464 5.688167 8.146696 8.806963 8.557130 5.500898 7.028440 7.102153 8.402259 8.565913 8.242617 0.000000 4.962592 4.358318 5.421174 2.868960 5.430770 2.997961 4.358882 5.134423 5.838796 2.211214 4.719596 6.540436 6.248833 7.216354 1.107062 2.845128 4.441410 6.362918 3.003248 6.391274 5.703364 3.413764 2.307051 5.436330 5.198322 3.104920 4.642972 5.674460 3.962502 6.614667 7.192070 7.147434 5.524930 6.848169 7.020324 7.720740 7.941626 7.290069 1.781714 0.000000 4.636937 4.771360 5.158190 2.802798 5.609562 3.646277 4.101443 5.907676 5.176570 2.208249 5.727603 7.121975 5.220036 6.622956 1.107005 3.522915 4.558103 6.083884 2.424175 6.507184 6.108934 4.344354 3.272570 6.385970 4.517849 2.521716 5.420575 6.776182 5.226257 6.990279 7.939536 7.622008 4.372721 5.650203 6.063093 6.938291 7.368771 6.922496 1.787082 1.789648 0.000000 2.629072 4.588990 4.294943 2.814613 4.595996 3.315858 2.939768 5.536054 5.489799 2.199192 6.053996 6.896237 5.730521 6.827646 3.515908 1.103453 5.303196 4.633193 3.860544 5.680081 4.237352 2.788361 3.851776 5.228823 5.591162 2.508685 6.523495 6.947191 5.444046 7.386238 7.646241 6.962630 5.092565 6.740975 5.905280 7.673565 7.032461 7.066813 3.798045 3.854608 4.377285 0.000000 3.937681 5.633930 5.654982 3.541772 5.991573 4.137601 4.185065 6.539795 6.585626 2.189764 6.679889 8.007007 6.660871 8.045138 2.802976 1.105865 6.167744 6.149245 4.343843 7.094973 5.793270 3.814881 4.233692 6.355667 6.470222 2.462516 7.014411 7.580050 5.879187 8.393102 8.709046 8.261511 5.818072 7.542695 6.988117 8.761364 8.387726 8.321301 2.573827 3.211583 3.804505 1.785243 0.000000 4.007150 4.324946 5.014467 2.929438 4.904633 2.836561 3.802088 4.966506 6.075165 2.209424 5.038940 6.483229 6.563033 7.404169 2.809027 1.106184 4.997585 5.640118 3.854524 5.981445 4.645275 2.308390 2.864865 4.716527 5.861576 3.089542 5.508869 5.875286 4.206530 6.959128 7.086542 6.820016 5.923486 7.469638 6.985448 8.201056 7.826504 7.454181 3.112551 2.654027 3.846380 1.797141 1.782474 0.000000 0.5071518 0.4401417 0.2782491 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= 212 212 213 214 214 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 11628 NPrTT= 57036 LenC2= 10893 LenP2D= 35289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.20D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.211274544202 -662.393843190233 -0.182568646031 -662.641773677455 -0.247930487222 -662.662879330917 -0.021105653461 -662.697408891964 -0.034529561047 -662.697854992176 -0.000446100213 -662.697879367499 -0.000024375323 -662.697880587929 -0.000001220430 -662.698280253675 -0.000399665746 -662.698281123438 -0.000000869763 -662.698281000423 0.000000123016 -662.698281166357 -0.000000165934 -662.698281173367 -0.000000007010 -662.698281173850 -0.000000000483 -662.698281173887 -0.000000000037 -662.698281173868 0.000000000019 -662.698281174 16 6.597237981254e+02 -4.015816056185e+03 1.454969200234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36649646e-01 3.43363535e-01 6.17193826e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060088685 -0.024704532 -0.039817687 0.002035202 0.004327618 -0.005458701 0.001092703 -0.003574305 -0.008758890 -0.009647433 0.000653763 0.004416526 0.008626665 -0.001387298 -0.000674117 0.004159748 0.004785947 0.006303045 0.053612268 0.013756507 0.032575932 0.000546559 -0.000190292 0.001307327 0.000852971 0.000984061 0.005779121 -0.005737978 -0.008441707 0.005519717 -0.001334732 0.004657926 -0.002662544 0.002514370 0.000052450 -0.005109997 -0.002825492 -0.001608035 0.002601470 0.003576166 0.001968423 0.001627831 -0.002655184 0.000230011 0.000694470 -0.001824927 -0.005283297 -0.007280267 0.000335666 0.002876080 -0.002523121 -0.002500572 0.003320956 0.006349792 0.001217195 0.001678698 -0.004777425 -0.003329977 0.000734697 -0.000723073 -0.000759216 0.002802636 -0.000591709 0.001801137 -0.001958407 -0.001482930 -0.000714970 -0.002761542 -0.000203712 -0.000353880 -0.001927972 0.003338790 -0.000928303 -0.004750611 -0.003376309 0.005055896 0.005886084 -0.001594675 0.001020008 -0.003857121 0.006978144 0.005134613 0.004043079 -0.001863649 -0.003471728 0.004083918 -0.000160652 -0.000026198 -0.002582558 0.007680999 0.004472516 0.004830960 -0.001342822 0.001920341 -0.003597664 -0.003875840 -0.005396320 0.003687859 0.001328241 0.002450325 -0.003328345 0.005909356 -0.000357097 -0.002529557 -0.005504020 0.001002042 -0.002714089 0.006189632 -0.002677516 -0.004274719 -0.005435310 0.005417241 0.001560238 -0.000495982 -0.006038699 0.002338280 -0.000226170 0.004343610 0.005618162 -0.001016519 0.001689940 -0.003871560 0.007209842 -0.000086217 -0.001055294 -0.002055064 -0.006414831 0.002581158 0.001256883 0.004292773 0.006939391 -0.000055933 0.060088685 0.009451451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.707536634259 -662.707543470742 -0.000006836483 -662.707543464670 0.000000006072 -662.707543476714 -0.000000012044 -662.707543478711 -0.000000001997 -662.707543478945 -0.000000000234 -662.707543478950 -0.000000000006 -662.707543479 7 6.590291044064e+02 -3.983850970385e+03 1.439422898742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 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 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 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13253 0.85914 0.97537 0.86737 1.15038 1.18847 1.02946 0.29664 0.38011 0.31959 1.17435 0.81404 0.71956 0.58788 0.85891 0.85792 0.88923 -0.00256 0.01154 0.08549 1.17432 0.81391 0.71799 0.66656 0.85793 0.88241 0.88594 -0.00410 0.07756 0.07922 1.17431 0.81393 0.72046 0.61378 0.87874 0.85798 0.89187 0.01009 0.04765 0.09969 1.17428 0.81411 0.71795 0.69350 0.89312 0.87363 0.89338 0.17595 0.11921 0.19034 1.17428 0.81409 0.71862 0.67803 0.85172 0.88529 0.92275 0.06706 0.16822 0.26542 1.17470 0.81365 0.78915 0.41346 0.86895 0.82931 0.73096 0.05106 0.11512 0.14394 1.17436 0.81411 0.72269 0.56570 0.85155 0.85283 0.89369 0.02816 0.02387 0.11205 1.17437 0.81415 0.72485 0.55952 0.85694 0.87402 0.86498 0.01157 0.08864 0.11077 1.17434 0.81413 0.72148 0.58482 0.86674 0.88881 0.85226 0.10168 0.06625 -0.01062 1.17426 0.81429 0.72379 0.70603 0.92066 0.88475 0.89678 0.23759 0.18166 0.20240 1.17426 0.81429 0.72419 0.70332 0.87465 0.91204 0.91485 0.16238 0.21892 0.24025 1.17425 0.81428 0.72355 0.70909 0.89017 0.89719 0.91787 0.16652 0.20030 0.22188 1.17426 0.81428 0.72425 0.70168 0.88461 0.89902 0.91850 0.16931 0.20795 0.23436 1.17426 0.81429 0.72377 0.70393 0.91591 0.90047 0.88364 0.23926 0.20372 0.17617 1.17425 0.81431 0.72370 0.70191 0.91291 0.90535 0.88823 0.22330 0.22229 0.18073 0.51605 0.28939 0.51206 0.25784 0.51058 0.27213 0.51754 0.26167 0.51266 0.27510 0.51381 0.26381 0.51757 0.25215 0.51583 0.28565 0.51850 0.27687 0.51422 0.26004 0.51011 0.28275 0.51108 0.27675 0.51411 0.25864 0.50996 0.28356 0.51105 0.27579 0.51401 0.26250 0.51245 0.25777 0.51117 0.27941 0.50890 0.27288 0.51048 0.27269 0.50971 0.27564 0.51339 0.26564 0.51090 0.26879 0.51182 0.28140 0.51167 0.27939 0.51016 0.23505 0.51141 0.28004 0.51297 0.27983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199067 0.003647 -0.151751 -0.108489 -0.545474 -0.545475 0.069696 -0.039017 -0.079807 -0.059885 -0.742208 -0.739142 -0.715102 -0.728223 -0.735415 -0.746981 0.194559 0.230101 0.217295 0.220788 0.212247 0.222380 0.230283 0.198519 0.204638 0.225745 0.207140 0.212171 0.227249 0.206477 0.213161 0.223488 0.229780 0.209423 0.218229 0.216827 0.214644 0.220969 0.220304 0.206787 0.208944 0.254792 0.208551 0.207201 0.00000 1.01746427e+00 3.72694388e-01 6.82384667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5861 0.9473 1.7344 3.2548 -107.2853 -102.2096 -104.0092 -4.0159 -5.3478 -3.4447 -2.7840 2.2918 0.4922 -4.0159 -5.3478 -3.4447 -11.9661 -18.4347 3.7503 2.4218 10.7785 10.7582 3.0152 -4.5677 1.6702 6.2113 -2921.6433 -2522.6659 -598.7030 -7.1128 -9.8624 11.0917 30.6531 19.9991 24.7615 -920.0758 -609.0762 -524.9537 -6.7549 -5.0171 -5.7582 0 -662.7075435 5.473E-9 1.139E-5 -2.0698014,1.703881,0.3659204,-2.9857452,-3.9759949,-2.5610433 C01 [X(C15H28O1)] 1.0174643 0.3726944 0.6823847 @ -0.000002801 0.000003197 -0.000012682 0.000006692 0.000001645 0.000007304 -0.000019237 0.000032654 -0.000037533 -0.000019788 -0.000008934 -0.000040674 -0.000013203 -0.000008492 0.000002027 -0.000007454 0.000003017 0.000003849 0.000029312 0.000000034 0.000036916 0.000005746 -0.000011792 0.000001961 -0.000010413 -0.000009049 -0.000007799 0.000025425 -0.000000979 0.000014001 0.000015267 0.000007072 0.000018579 0.000013504 0.000007411 0.000014869 -0.000009796 -0.000023998 -0.000004662 -0.000002485 -0.000015499 -0.000001258 -0.000007400 0.000000669 0.000004010 -0.000004260 0.000024858 -0.000010298 -0.000006455 -0.000007859 0.000001084 0.000000241 0.000005978 -0.000009802 0.000006083 -0.000009680 0.000007836 0.000006469 0.000011402 -0.000001605 0.000009758 0.000002327 0.000001268 0.000007652 0.000008835 0.000014361 0.000009205 -0.000001262 -0.000000594 0.000006209 0.000007494 0.000005823 -0.000003958 0.000001014 -0.000001013 -0.000010567 0.000003798 -0.000004768 -0.000001364 -0.000002741 0.000005661 -0.000002517 -0.000009380 0.000020135 0.000008561 -0.000008300 0.000011485 -0.000001185 -0.000003375 -0.000000484 -0.000004791 -0.000010043 0.000012635 -0.000003516 0.000003139 0.000009591 0.000003483 -0.000005649 -0.000010159 -0.000007253 0.000001160 -0.000021731 -0.000002165 0.000013752 -0.000012129 -0.000003871 -0.000000533 -0.000017758 -0.000004719 0.000004950 -0.000005027 -0.000011606 -0.000010266 -0.000005973 0.000008951 -0.000002848 0.000002578 -0.000009050 -0.000011669 0.000005117 -0.000003169 0.000000277 -0.000005559 0.000001283 0.000012488 0.000006074 0.000011263 0.000007548 -0.000004082 -0.000002083 -0.000002369 0.000008424 196.15989999999994 AuxInfo=1/0/N:11,12,13,14,15,16,5,6,8,9,10,2,3,4,7,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:15.3,16.1/rA:44O1CCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s5;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000228317 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,5,6,8,9,10,2,3,4,7,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:15.3,16.1/rA:44O1CCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s5;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26501.inp" -scrdir="/scratch/" chk=000228317-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 000228317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000084 0.046288 0.015078 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.014358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.6914719359 216 496 216 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:11,12,13,14,15,16,5,6,8,9,10,2,3,4,7,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:15.3,16.1/rA:44O1CCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s5;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176882 0.000000 2.443340 2.605501 0.000000 2.459575 2.600773 2.599828 0.000000 3.542983 1.552096 1.558561 2.992226 0.000000 3.565020 1.551604 3.006296 1.561424 2.524040 0.000000 1.262360 2.984412 1.533682 1.536046 2.517494 2.530678 0.000000 5.549658 1.564909 3.988405 3.989885 2.579341 2.584025 4.438030 0.000000 3.439735 3.268081 1.573343 3.254124 2.623331 3.845536 2.564082 4.671605 0.000000 2.856089 4.006430 3.980021 1.557765 4.456198 2.625876 2.582638 5.209795 4.621281 0.000000 6.487691 2.586435 5.190926 4.500213 3.961996 3.032866 5.365214 1.549726 5.705319 5.449764 0.000000 6.510617 2.582545 4.520165 5.183039 3.076182 3.962969 5.381065 1.550239 4.935936 6.550087 2.527204 0.000000 3.369359 4.611875 2.574191 3.771805 3.979401 4.822200 2.958579 6.102856 1.548109 4.770809 7.045154 6.473487 0.000000 4.734557 3.981679 2.573480 4.682520 3.135626 4.970609 3.930070 5.067132 1.547649 6.120311 6.227549 4.847437 2.535017 0.000000 4.342122 4.627126 5.130662 2.562385 5.455488 3.259685 3.911589 5.664917 5.476926 1.547225 5.492711 7.022467 5.631227 6.950525 0.000000 3.224098 4.552526 4.666189 2.593236 4.902359 3.082505 3.263331 5.478885 5.670324 1.548014 5.729332 6.925999 5.922722 7.085696 2.550870 0.000000 4.617940 1.113105 2.860650 2.852891 2.183358 2.175312 3.357548 2.169265 2.941765 4.288013 2.828252 2.780966 4.287836 3.594748 4.671224 5.139885 0.000000 2.515886 3.540897 1.108845 3.503998 2.189068 3.946805 2.133055 4.762139 2.172063 4.713144 6.087729 5.150443 2.814549 2.756431 6.004099 5.213900 3.890599 0.000000 3.114073 2.794333 2.801986 1.115270 3.320841 2.155372 2.122191 4.242294 2.869771 2.170132 4.633931 5.260547 3.317497 4.310439 2.646608 3.520305 2.588735 3.810070 0.000000 4.445720 2.203479 2.180984 4.010088 1.103576 3.498415 3.471208 2.812454 2.807101 5.515224 4.277860 2.703046 4.271042 2.727041 6.448262 6.005760 2.540890 2.544274 4.164239 0.000000 3.549282 2.170749 2.182091 3.369999 1.110606 2.772560 2.791288 2.793190 3.555087 4.626134 4.212642 3.421206 4.752751 4.051122 5.762939 4.714125 3.088748 2.440358 3.988124 1.772416 0.000000 3.599265 2.174684 3.410458 2.193809 2.792698 1.108918 2.829599 2.790097 4.564325 2.881574 3.320694 4.243398 5.508640 5.630428 3.712158 2.743365 3.084750 4.137526 3.080532 3.799548 2.579904 0.000000 4.468210 2.197519 4.009736 2.173841 3.494998 1.104594 3.475278 2.831423 4.616685 2.816063 2.669957 4.259281 5.545173 5.735709 2.893126 3.315984 2.506708 5.003589 2.475243 4.361460 3.790973 1.778952 0.000000 5.521642 2.173407 4.234586 4.267550 2.774871 2.828255 4.569849 1.112658 5.219389 5.348673 2.167747 2.168804 6.599125 5.644295 5.965874 5.306636 3.074923 4.840228 4.771283 3.101290 2.525948 2.579022 3.207578 0.000000 3.924427 2.902442 2.195274 2.983825 2.825905 3.459258 2.858158 4.293728 1.109803 4.363553 5.084637 4.628748 2.167793 2.163378 4.935753 5.559468 2.264341 3.085026 2.309431 3.077603 3.869440 4.373476 4.012134 5.018934 0.000000 2.537750 4.742984 4.113174 2.147197 4.932010 3.527739 2.643844 6.079695 4.616145 1.108934 6.443651 7.324159 4.404934 6.154117 2.166675 2.149426 4.941849 4.695360 2.541356 5.952578 5.135392 3.798109 3.842410 6.231523 4.505998 0.000000 6.735414 2.814770 5.330389 4.572834 4.278716 3.318127 5.542409 2.201575 5.541133 5.550390 1.107686 2.853288 6.834141 6.045145 5.391640 6.095710 2.606638 6.315930 4.438486 4.529374 4.774504 3.905921 2.806266 3.097469 4.753951 6.491494 0.000000 7.478079 3.543259 6.116831 5.577603 4.768636 4.075475 6.379026 2.195150 6.650442 6.494653 1.105728 2.694024 8.045816 7.018969 6.512404 6.653142 3.800560 6.944013 5.737401 4.931132 4.910094 4.209830 3.720231 2.552543 6.062366 7.507683 1.786767 0.000000 6.286864 2.909214 5.404315 4.222735 4.317154 2.757612 5.265066 2.219186 6.053875 4.891148 1.103790 3.504672 7.262677 6.799122 4.835135 5.008893 3.298008 6.313777 4.496013 4.862313 4.431849 2.882347 2.159107 2.492262 5.437475 5.954543 1.789387 1.780423 0.000000 6.782799 2.825102 4.650371 5.312795 3.425843 4.257661 5.581698 2.201064 4.703289 6.726937 2.835223 1.107865 6.220911 4.505530 7.061777 7.327302 2.565536 5.368290 5.154158 2.966463 4.054231 4.783841 4.450082 3.098771 4.244918 7.448754 2.715690 3.092859 3.881425 0.000000 7.489590 3.542167 5.584841 6.114182 4.095769 4.772636 6.387227 2.196549 6.041273 7.395612 2.709902 1.105703 7.579143 5.899799 7.787129 7.651159 3.777332 6.174813 6.234122 3.721087 4.273610 4.927209 4.932397 2.541557 5.713225 8.236926 3.143075 2.405240 3.702765 1.786265 0.000000 6.313192 2.888970 4.211863 5.396329 2.782589 4.335726 5.276173 2.221263 4.710207 6.828757 3.507881 1.103922 6.244521 4.411405 7.507080 7.159107 3.204962 4.630029 5.543087 2.120866 3.024077 4.515140 4.864798 2.507726 4.648765 7.499020 3.890848 3.702315 4.382644 1.789311 1.780100 0.000000 2.901818 4.703149 2.860515 3.250582 4.287241 4.554242 2.637007 6.259301 2.216792 3.963791 7.055146 6.868296 1.104998 3.514375 4.784965 5.188030 4.435274 3.239201 2.800759 4.815805 4.975721 5.231106 5.192491 6.719282 2.520430 3.458001 6.849238 8.112871 7.109768 6.666320 7.961868 6.758527 0.000000 4.442711 5.313108 3.539315 4.611731 4.806537 5.622839 3.997513 6.752831 2.195351 5.575440 7.606534 6.983745 1.105725 2.741207 6.231678 6.842864 4.791067 3.804557 3.954332 4.950194 5.678710 6.412692 6.230112 7.366990 2.529012 5.190317 7.254437 8.589857 7.894838 6.569809 8.078448 6.793701 1.787691 0.000000 3.331040 5.218922 2.812625 4.391299 4.299549 5.438792 3.253361 6.668958 2.198463 5.313987 7.754058 6.992308 1.106413 2.829833 6.359564 6.279707 5.064375 2.602409 4.160008 4.533195 4.898007 5.961039 6.279651 7.030256 3.096284 4.847176 7.655440 8.723954 7.967839 6.846406 8.089268 6.607944 1.779503 1.790361 0.000000 5.525241 4.788211 3.536766 5.364208 4.150362 5.746574 4.743634 5.855706 2.191739 6.739975 6.873820 5.548085 2.735696 1.105891 7.418462 7.847760 4.195921 3.760755 4.798030 3.733281 5.118670 6.514202 6.395438 6.545410 2.522592 6.705574 6.533844 7.659398 7.480041 5.017901 6.568223 5.202244 3.748506 2.475847 3.132932 0.000000 4.773102 4.644891 2.815527 5.237713 3.492379 5.582540 4.202963 5.687287 2.197856 6.615920 6.982853 5.435721 2.824825 1.107047 7.614483 7.445908 4.463449 2.539455 5.030935 3.032253 4.187065 6.085243 6.461941 6.097514 3.093226 6.556706 6.924980 7.738683 7.529693 5.246267 6.453531 4.809303 3.857988 3.131100 2.670188 1.786549 0.000000 5.261438 3.576599 2.869885 4.895404 2.837312 4.830019 4.315278 4.382026 2.219656 6.422457 5.570213 3.915496 3.515717 1.104545 7.190300 7.296748 3.198240 3.163572 4.581808 2.129018 3.762915 5.460518 5.544696 4.999444 2.513371 6.635151 5.415511 6.251207 6.270849 3.546776 4.922641 3.449348 4.392511 3.751043 3.865640 1.782003 1.789698 0.000000 4.931688 5.685130 6.065617 3.525379 6.458870 4.256612 4.732709 6.675890 6.443523 2.194850 6.441708 8.074556 6.439356 7.948765 1.105918 2.777732 5.773612 6.860710 3.677549 7.480542 6.681162 4.546883 3.878203 6.896207 5.957506 2.510616 6.374654 7.417464 5.688168 8.146697 8.806964 8.557130 5.500898 7.028441 7.102153 8.402259 8.565914 8.242618 0.000000 4.962591 4.358318 5.421174 2.868959 5.430770 2.997961 4.358882 5.134423 5.838796 2.211214 4.719595 6.540435 6.248833 7.216353 1.107063 2.845128 4.441410 6.362917 3.003248 6.391273 5.703363 3.413763 2.307051 5.436329 5.198322 3.104920 4.642971 5.674459 3.962502 6.614667 7.192070 7.147433 5.524929 6.848169 7.020324 7.720739 7.941626 7.290069 1.781714 0.000000 4.636936 4.771361 5.158190 2.802798 5.609562 3.646277 4.101443 5.907676 5.176571 2.208249 5.727603 7.121975 5.220037 6.622957 1.107004 3.522914 4.558103 6.083884 2.424175 6.507184 6.108934 4.344353 3.272570 6.385970 4.517849 2.521716 5.420575 6.776182 5.226258 6.990279 7.939537 7.622008 4.372721 5.650204 6.063093 6.938291 7.368771 6.922496 1.787081 1.789648 0.000000 2.629072 4.588990 4.294942 2.814613 4.595996 3.315858 2.939768 5.536053 5.489799 2.199192 6.053996 6.896237 5.730521 6.827646 3.515908 1.103452 5.303197 4.633192 3.860544 5.680081 4.237352 2.788361 3.851776 5.228823 5.591163 2.508686 6.523495 6.947191 5.444047 7.386237 7.646242 6.962629 5.092564 6.740975 5.905280 7.673564 7.032461 7.066812 3.798045 3.854608 4.377285 0.000000 3.937681 5.633930 5.654982 3.541771 5.991572 4.137601 4.185065 6.539794 6.585626 2.189764 6.679889 8.007006 6.660871 8.045138 2.802975 1.105865 6.167744 6.149245 4.343843 7.094973 5.793270 3.814881 4.233691 6.355667 6.470222 2.462516 7.014411 7.580049 5.879187 8.393101 8.709046 8.261511 5.818072 7.542695 6.988117 8.761363 8.387726 8.321301 2.573826 3.211582 3.804504 1.785243 0.000000 4.007150 4.324946 5.014467 2.929437 4.904632 2.836561 3.802089 4.966506 6.075165 2.209424 5.038940 6.483229 6.563033 7.404169 2.809027 1.106184 4.997586 5.640117 3.854524 5.981445 4.645276 2.308390 2.864865 4.716527 5.861576 3.089542 5.508869 5.875285 4.206530 6.959128 7.086542 6.820015 5.923485 7.469638 6.985449 8.201055 7.826505 7.454181 3.112551 2.654027 3.846379 1.797142 1.782474 0.000000 C15H28O 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 0 196.15989999999994 AuxInfo=1/0/N:11,12,13,14,15,16,5,6,8,9,10,2,3,4,7,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:15.3,16.1/rA:44O1CCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s2;s3;s4;s8;s8;s9;s9;s10;s10;s2;s3;s4;s5;s5;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5071518 0.4401418 0.2782491 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= 11628 NPrTT= 57036 LenC2= 10893 LenP2D= 35289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.20D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.240362969694 -662.412733577170 -0.172370607476 -662.611039695218 -0.198306118049 -661.678333832443 0.932705862775 -662.591960558909 -0.913626726466 -662.706662494411 -0.114701935502 -662.706943058422 -0.000280564011 -662.707041670403 -0.000098611981 -662.707044145439 -0.000002475036 -662.707568253352 -0.000524107913 -662.707569093017 -0.000000839666 -662.707569082429 0.000000010589 -662.707569113609 -0.000000031181 -662.707569121475 -0.000000007865 -662.707569122154 -0.000000000679 -662.707569122140 0.000000000013 -662.707569122131 0.000000000009 -662.707569122 17 6.590289964847e+02 -3.983850886737e+03 1.439422849194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 939524096 MDV= 664727765 LenX= 664727765 LenY= 664680668 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756429. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.58D+02 2.40D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 3.68D+01 1.64D+00. 132 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 3.71D-02 1.24D-02. 132 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 7.67D-06 1.88D-04. 51 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 4.84D-10 1.60D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 1.66D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 582 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.608 -0.987 168.325 -2.210 -1.336 136.893 267.670 6.722 251.904 -16.434 -6.792 249.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3725.900S Sat Jan 6 21:28:51 2018 -18.74608 -9.97454 -9.91056 -9.90459 -9.90453 -9.90348 -9.90315 -9.89587 -9.89520 -9.89504 -9.88554 -9.88309 -9.88263 -9.88050 -9.87866 -9.86970 -0.94045 -0.76813 -0.73192 -0.72633 -0.68837 -0.65536 -0.63662 -0.61414 -0.61310 -0.60578 -0.56641 -0.54256 -0.52047 -0.50682 -0.48909 -0.45810 -0.41950 -0.41259 -0.41076 -0.40569 -0.39808 -0.38357 -0.38080 -0.37240 -0.36741 -0.35608 -0.35272 -0.34311 -0.34033 -0.33804 -0.33343 -0.32536 -0.32167 -0.32046 -0.31289 -0.30367 -0.30045 -0.29437 -0.29316 -0.28823 -0.28420 -0.27838 -0.27368 -0.26515 -0.26033 -0.25491 -0.18507 -0.05789 0.06840 0.07534 0.08329 0.08561 0.09378 0.10414 0.10548 0.10717 0.11569 0.12036 0.12389 0.12759 0.13171 0.13706 0.14064 0.14623 0.14757 0.15385 0.15661 0.16072 0.16402 0.16627 0.16888 0.17680 0.17760 0.18328 0.18843 0.18929 0.19242 0.19678 0.20147 0.21090 0.21498 0.21942 0.22342 0.22678 0.22973 0.23559 0.24045 0.24866 0.25315 0.26726 0.27643 0.28492 0.28712 0.29178 0.29879 0.30403 0.31315 0.32117 0.32232 0.32849 0.33207 0.33975 0.34483 0.34748 0.35719 0.36312 0.37391 0.37545 0.38310 0.40040 0.40407 0.41471 0.42112 0.42493 0.44954 0.45826 0.46502 0.47014 0.47548 0.48656 0.49330 0.51055 0.51491 0.52559 0.53489 0.55267 0.56291 0.57323 0.59729 0.60533 0.61637 0.63020 0.63626 0.71287 0.72876 0.75083 0.76402 0.80575 0.84471 0.85156 0.86963 0.88488 0.88736 0.91968 0.93323 0.94663 0.95532 0.98071 0.98784 1.01518 1.02544 1.04606 1.05168 1.05662 1.07026 1.07246 1.07988 1.09239 1.09843 1.10394 1.11538 1.13057 1.13909 1.14520 1.15105 1.15888 1.16126 1.17290 1.18900 1.20044 1.21170 1.23968 1.25337 1.26665 1.29967 1.34194 1.34542 1.36619 1.38974 1.41741 1.42985 1.52399 1.56293 1.73508 22.42730 22.52245 22.55337 22.58186 22.61977 22.63929 22.64828 22.65260 22.65875 22.67314 22.68155 22.68573 22.70130 22.71930 22.73923 41.57202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199053 0.003252 -0.151502 -0.108129 -0.545550 -0.545217 0.069494 -0.038986 -0.079783 -0.060342 -0.742293 -0.739067 -0.715118 -0.728236 -0.735303 -0.746828 0.194640 0.230065 0.217238 0.220803 0.212266 0.222329 0.230247 0.198522 0.204605 0.225829 0.207185 0.212184 0.227267 0.206457 0.213140 0.223484 0.229783 0.209417 0.218225 0.216823 0.214639 0.220969 0.220300 0.206797 0.208946 0.254773 0.208538 0.207191 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 O C C C C C C C C C C C C C C C -0.199053 0.197892 0.078563 0.109109 -0.112481 -0.092642 0.069494 0.159536 0.124823 0.165487 -0.095657 -0.095986 -0.057693 -0.075805 -0.099260 -0.076326 0.00000 -1.00240582e+00 -3.61115748e-01 7.10423766e-01 1.76607585e+02 -9.87286106e-01 1.68325035e+02 -2.21044941e+00 -1.33553950e+00 1.36892757e+02 -11.6686 -0.0008 -0.0007 0.0006 5.4336 16.8249 25.4858 40.2715 52.0575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2082 40.1908 51.8477 76.0043 85.5598 99.6217 126.7655 141.6288 174.7900 191.3486 198.2149 216.4912 220.3411 233.1079 244.8609 251.7901 268.2406 282.2366 306.6118 330.3659 355.2367 379.2417 383.9857 403.9662 410.4811 432.4611 444.0887 487.7602 546.1254 560.6018 636.2698 710.4176 743.4349 809.5174 822.5612 857.7589 869.3321 880.6986 908.4716 915.0520 918.6340 921.0960 941.8543 952.2196 954.6601 962.3790 964.7299 988.2786 1022.5615 1049.3397 1063.5123 1089.0310 1095.9876 1105.5609 1130.2886 1141.6235 1158.0368 1162.5788 1167.6383 1171.4094 1190.0462 1200.5016 1235.8547 1246.0049 1252.8903 1266.7606 1272.6481 1291.0370 1299.9753 1311.2486 1313.7349 1319.6780 1324.5586 1332.9819 1340.4389 1347.8076 1355.7011 1378.2764 1380.1735 1381.7818 1394.3350 1398.6877 1399.5658 1458.5451 1464.6173 1467.1803 1467.3858 1469.9944 1474.2497 1475.2876 1478.8116 1480.8772 1484.5676 1487.8166 1491.1123 1493.5044 1493.7416 1614.3111 2917.7120 2932.1968 2950.0968 2965.5381 2967.4266 2969.4166 2970.1765 2972.0393 2973.5754 2975.6660 2977.3467 2981.1794 2985.6565 2999.2350 3047.1481 3052.6694 3057.2763 3058.1788 3063.2862 3064.2198 3066.1184 3068.6530 3071.2648 3073.1880 3075.6937 3077.3677 3081.9685 3089.7048 2.3864 2.7870 3.5622 3.0566 2.4469 3.1195 2.9580 3.3454 1.3087 1.6168 1.2038 1.1935 1.1729 1.3480 1.3423 1.5630 2.8152 2.3804 3.1569 2.6416 2.3323 2.8128 2.1896 2.3575 2.6316 3.0736 2.4855 2.2337 2.7346 3.5526 3.4791 4.0156 2.6853 2.8281 2.4947 2.4305 1.7798 2.0488 1.8155 1.1717 1.2253 1.2804 1.6694 1.4353 1.5061 1.5977 1.7880 2.1266 2.1280 1.5415 1.5095 2.0780 2.5500 2.1642 1.8247 2.4285 2.2966 2.0996 1.8541 1.8378 2.0586 1.9871 1.4093 1.4161 1.2560 1.4124 1.3924 1.2978 1.3438 1.3802 1.4439 1.3881 1.4017 1.3830 1.6347 1.4509 1.4957 1.2143 1.2074 1.2116 1.2050 1.2030 1.2169 1.0711 1.0531 1.0539 1.0573 1.0525 1.0518 1.0498 1.0573 1.0565 1.0573 1.0521 1.0475 1.0583 1.0476 9.4623 1.0795 1.0797 1.0838 1.0360 1.0734 1.0370 1.0720 1.0380 1.0375 1.0374 1.0516 1.0479 1.0825 1.0846 1.0981 1.0959 1.0991 1.0988 1.0991 1.0996 1.0979 1.0983 1.0990 1.0994 1.0985 1.0978 1.0976 1.0995 0.0009 0.0027 0.0056 0.0104 0.0106 0.0182 0.0280 0.0395 0.0236 0.0349 0.0279 0.0330 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