Gaussian 09 GINC-KIMIK2070 CBGUSER 000179617 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,16,12,13,9,10,6,11,7,8,4,5,14,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37OO1CC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7;s8s9;s6;s4;s5;s1s2s11;s7;s8;s12;s13;s15s17;s16s18;s11;s6;s6;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14202.inp" -scrdir="/scratch/" chk=000179617.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179617 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 16 16 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 3 14 14 4 5 6 7 12 8 13 11 22 23 9 15 10 16 10 24 25 26 27 14 21 17 28 18 29 19 30 20 31 19 32 20 33 34 35 36 37 1.4891 1.3914 1.2007 1.5143 1.5184 1.5614 1.4068 1.402 1.4048 1.411 1.4958 1.1087 1.1081 1.502 1.4021 1.5074 1.4143 1.5301 1.1076 1.1108 1.1169 1.1128 1.4958 1.3289 1.3969 1.0951 1.391 1.0952 1.397 1.0881 1.3904 1.0896 1.3974 1.0885 1.3995 1.0881 1.0889 1.0889 1.0821 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 3 11 11 22 4 4 9 5 5 10 7 7 7 10 10 24 8 8 8 9 9 26 6 6 14 4 4 17 5 5 18 1 1 2 7 7 19 8 8 20 12 12 19 13 13 20 15 15 17 16 16 18 11 11 36 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 4 5 6 5 6 6 7 12 12 8 13 13 11 22 23 22 23 23 9 15 15 10 16 16 10 24 25 24 25 25 9 26 27 26 27 27 14 21 21 17 28 28 18 29 29 2 11 11 19 30 30 20 31 31 19 32 32 20 33 33 17 34 34 18 35 35 36 37 37 112.3509 105.1254 106.0729 104.2898 115.5452 112.958 111.6999 120.5109 120.0905 119.3924 124.6195 116.4672 118.8866 106.4086 110.8321 111.2076 111.0158 111.1374 106.3133 120.2467 119.7941 119.9235 127.2745 118.7714 113.9061 110.2761 111.4599 110.6975 110.813 108.9138 104.5223 118.251 107.0942 109.034 108.5236 107.9198 105.2809 107.7037 128.2478 124.0485 120.5632 119.5994 119.8367 121.752 119.2762 118.9654 118.5978 109.1212 132.2788 120.3526 119.9766 119.6696 121.6631 119.3496 118.9858 119.9343 119.8404 120.2253 119.4075 120.2365 120.3557 119.9412 119.9573 120.1003 119.5049 120.3019 120.1925 123.5506 122.6722 113.7772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 12 12 3 3 7 7 3 3 13 13 3 3 8 8 3 3 22 22 23 23 4 4 4 15 15 15 4 4 9 9 5 5 5 16 16 16 5 5 10 10 7 7 7 24 24 24 25 25 25 6 6 21 21 6 6 14 14 4 4 28 28 5 5 29 29 7 7 30 30 8 8 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 5 6 2 11 7 12 7 12 7 12 8 13 8 13 8 13 11 22 23 11 22 23 11 22 23 9 15 9 15 17 28 17 28 10 16 10 16 18 29 18 29 14 21 14 21 14 21 10 24 25 10 24 25 19 30 19 30 9 26 27 9 26 27 20 31 20 31 8 26 27 8 26 27 8 26 27 1 2 1 2 36 37 36 37 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 35 115.6163 -121.5128 -3.4487 -178.3882 2.0901 -178.0672 1.0188 65.3779 -115.5361 -64.977 114.109 -162.9058 19.0053 -46.8863 135.0247 84.0703 -94.0186 3.4173 -117.3833 124.5814 -110.1811 129.0184 10.983 117.5499 -3.2507 -121.286 -4.7676 177.4077 176.1401 -1.6847 -177.7094 2.589 1.3869 -178.3148 6.0184 -176.6636 -175.9355 1.3825 177.2392 -3.6974 -0.9647 178.0988 -2.3409 177.7289 118.3416 -61.5886 -123.5499 56.5199 -68.4638 55.0566 170.9403 109.3582 -127.1214 -11.2377 0.7533 -179.65 -177.0785 2.5181 -19.7738 103.0851 -143.4757 162.7976 -74.3435 39.0956 -0.8134 179.6364 176.8524 -2.6978 69.8273 -52.3108 -165.9184 -54.068 -176.2061 70.1864 -168.5131 69.3488 -44.2587 0.2728 -179.1597 -179.7934 0.7742 -0.0023 -179.9957 -179.9221 0.0846 -0.142 179.91 179.559 -0.3891 -0.0817 179.752 -179.148 0.6857 0.4992 -179.8908 -179.0987 0.5113 -0.2325 -179.9296 179.3193 -0.3778 -0.8068 179.5837 179.141 -0.4685 0.6796 -179.6229 -179.1539 0.5436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11551 LenP2D= 38086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.36D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00145 0.00838 0.00889 0.00985 0.01211 0.01281 0.01479 0.01517 0.01628 0.02017 0.02036 0.02064 0.02073 0.02083 0.02092 0.02106 0.02123 0.02128 0.02140 0.02145 0.02175 0.02827 0.02914 0.02996 0.03123 0.03450 0.04206 0.04938 0.05280 0.05379 0.06063 0.06430 0.07245 0.07679 0.07879 0.09214 0.09724 0.09782 0.10365 0.11487 0.12858 0.13527 0.15631 0.15760 0.15948 0.15992 0.16000 0.16002 0.16008 0.16038 0.16129 0.16587 0.19545 0.21509 0.21735 0.21874 0.22016 0.22588 0.22714 0.23269 0.23600 0.24131 0.24997 0.25902 0.26459 0.27705 0.29503 0.30535 0.30763 0.31461 0.31699 0.31944 0.32310 0.32492 0.32682 0.32775 0.33190 0.33375 0.33950 0.34759 0.34845 0.34937 0.34952 0.34978 0.35003 0.35039 0.35249 0.35507 0.36324 0.39652 0.40907 0.41389 0.42104 0.42954 0.43665 0.44895 0.45252 0.45739 0.45978 0.46030 0.46391 0.48057 0.60222 0.60786 RFO step: Lambda=-6.76892599D-09. 1 2 3 0.00305548 0.00000512 0.00000000 0.00000797 0.00000759 0.00000759 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 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 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 2.84201 2.67276 2.35110 2.90840 2.93376 2.99871 2.69164 2.67514 2.70293 2.68771 2.85889 2.08089 2.08908 2.87074 2.67620 2.90181 2.68896 2.92198 2.08682 2.08939 2.09709 2.09396 2.82420 2.56142 2.66938 2.06400 2.66203 2.06316 2.66892 2.07306 2.65880 2.07449 2.66676 2.07019 2.66631 2.06979 2.07048 2.07018 2.06960 2.07124 1.96218 1.85223 1.87677 1.80784 1.99328 1.97420 1.94431 2.10079 2.09718 2.08502 2.15667 2.05437 2.07140 1.83277 1.94163 1.91210 1.95481 1.92781 1.89431 2.11456 2.07709 2.09006 2.22954 2.06176 1.99101 1.95611 1.95006 1.90374 1.91626 1.88188 1.85153 2.09046 1.87057 1.87804 1.87434 1.88905 1.84761 1.89683 2.26101 2.12533 2.10951 2.07546 2.09821 2.13089 2.07748 2.07447 2.12287 1.89046 2.26986 2.11901 2.07322 2.09094 2.14177 2.06088 2.08050 2.09343 2.08887 2.10088 2.08536 2.09069 2.10713 2.08216 2.09797 2.10305 2.07497 2.09968 2.10851 2.13593 2.08829 2.05896 2.27987 -1.86335 0.19672 3.07274 -0.06833 -3.03542 0.08474 1.18342 -1.97960 -1.06488 2.05527 -2.93421 0.24938 -0.88389 2.29970 1.37939 -1.72021 -0.24253 -2.36068 1.82803 -2.23992 1.92512 -0.16936 1.77001 -0.34814 -2.44262 -0.09682 3.10339 3.06606 -0.01692 -3.10823 0.03034 0.01213 -3.13249 0.11185 -3.07766 -3.07212 0.02155 3.08576 -0.08452 -0.01594 3.09696 0.21444 -2.93451 2.32393 -0.82502 -1.84551 1.28873 -1.15118 1.00801 3.04939 1.93137 -2.19262 -0.15124 0.00782 -3.13850 -3.07600 0.06086 -0.25475 1.88325 -2.41961 2.93313 -1.21206 0.76827 -0.01122 3.13943 3.08888 -0.04366 1.11009 -1.02606 -3.01353 -1.06792 3.07911 1.09164 -3.07769 1.06934 -0.91813 -0.09990 3.04227 3.04836 -0.09265 0.01615 -3.12416 -3.13364 0.00924 0.00219 3.14055 -3.13634 0.00202 -0.00117 3.13738 -3.11412 0.02443 0.00640 -3.13888 -3.13042 0.00749 -0.00579 -3.14082 3.12665 -0.00838 -0.01140 3.13388 3.13344 -0.00446 0.01200 -3.13619 -3.12651 0.00848 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 -0.00014 -0.00011 0.00002 0.00001 -0.00002 0.00004 -0.00009 0.00005 -0.00002 0.00008 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00368 -0.00343 -0.00338 0.00130 0.00138 -0.00057 -0.00090 -0.00040 -0.00073 -0.00045 -0.00078 0.00124 0.00152 0.00123 0.00152 0.00107 0.00136 0.00397 0.00417 0.00422 0.00400 0.00420 0.00425 0.00379 0.00399 0.00403 -0.00077 -0.00044 -0.00044 -0.00011 0.00042 0.00045 0.00010 0.00013 0.00004 0.00013 -0.00025 -0.00016 -0.00011 -0.00006 0.00015 0.00020 -0.00334 -0.00328 -0.00358 -0.00352 -0.00365 -0.00359 0.00018 0.00002 0.00021 -0.00015 -0.00031 -0.00012 0.00003 -0.00001 0.00036 0.00032 -0.00177 -0.00174 -0.00157 -0.00186 -0.00183 -0.00166 0.00006 -0.00001 0.00013 0.00007 0.00161 0.00152 0.00139 0.00160 0.00151 0.00138 0.00151 0.00142 0.00129 0.00136 0.00145 0.00131 0.00139 -0.00017 -0.00016 -0.00010 -0.00009 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00007 -0.00007 0.00006 0.00001 0.00010 0.00005 0.00007 -0.00003 0.00013 0.00003 -0.00007 -0.00002 -0.00006 -0.00001 -0.00008 0.00001 -0.00008 0.00001 2.84201 2.67268 2.35110 2.90850 2.93380 2.99888 2.69165 2.67513 2.70294 2.68775 2.85891 2.08094 2.08899 2.87075 2.67620 2.90174 2.68897 2.92195 2.08686 2.08938 2.09709 2.09393 2.82413 2.56144 2.66939 2.06400 2.66202 2.06315 2.66893 2.07307 2.65879 2.07448 2.66675 2.07019 2.66631 2.06979 2.07048 2.07018 2.06960 2.07125 1.96243 1.85222 1.87647 1.80810 1.99363 1.97383 1.94436 2.10081 2.09717 2.08500 2.15694 2.05415 2.07134 1.83305 1.94137 1.91221 1.95462 1.92784 1.89434 2.11458 2.07709 2.09001 2.22944 2.06179 1.99109 1.95592 1.95024 1.90370 1.91615 1.88197 1.85161 2.09018 1.87076 1.87802 1.87439 1.88907 1.84769 1.89708 2.26087 2.12522 2.10953 2.07546 2.09819 2.13093 2.07739 2.07451 2.12284 1.89054 2.26980 2.11902 2.07322 2.09093 2.14179 2.06086 2.08051 2.09343 2.08887 2.10088 2.08536 2.09069 2.10713 2.08215 2.09797 2.10306 2.07495 2.09970 2.10852 2.13593 2.08829 2.05896 2.27619 -1.86678 0.19334 3.07405 -0.06695 -3.03599 0.08384 1.18302 -1.98033 -1.06534 2.05449 -2.93297 0.25090 -0.88266 2.30122 1.38046 -1.71885 -0.23856 -2.35651 1.83224 -2.23592 1.92932 -0.16512 1.77380 -0.34415 -2.43859 -0.09758 3.10295 3.06562 -0.01703 -3.10780 0.03079 0.01222 -3.13237 0.11189 -3.07753 -3.07237 0.02139 3.08565 -0.08458 -0.01579 3.09716 0.21109 -2.93779 2.32034 -0.82855 -1.84916 1.28514 -1.15100 1.00803 3.04960 1.93122 -2.19293 -0.15136 0.00785 -3.13851 -3.07565 0.06118 -0.25652 1.88151 -2.42118 2.93127 -1.21389 0.76661 -0.01116 3.13942 3.08901 -0.04360 1.11171 -1.02454 -3.01214 -1.06632 3.08062 1.09302 -3.07618 1.07076 -0.91684 -0.09854 3.04371 3.04967 -0.09126 0.01598 -3.12432 -3.13374 0.00915 0.00218 3.14053 -3.13638 0.00197 -0.00120 3.13735 -3.11419 0.02436 0.00646 -3.13887 -3.13032 0.00754 -0.00573 -3.14085 3.12678 -0.00834 -0.01148 3.13386 3.13338 -0.00447 0.01192 -3.13618 -3.12660 0.00849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.014746 0.003055 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.316319e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 3 14 14 4 5 6 7 12 8 13 11 22 23 9 15 10 16 10 24 25 26 27 14 21 17 28 18 29 19 30 20 31 19 32 20 33 34 35 36 37 1.5039 1.4144 1.2441 1.5391 1.5525 1.5869 1.4244 1.4156 1.4303 1.4223 1.5129 1.1012 1.1055 1.5191 1.4162 1.5356 1.4229 1.5462 1.1043 1.1057 1.1097 1.1081 1.4945 1.3554 1.4126 1.0922 1.4087 1.0918 1.4123 1.097 1.407 1.0978 1.4112 1.0955 1.411 1.0953 1.0956 1.0955 1.0952 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 3 11 11 22 4 4 9 5 5 10 7 7 7 10 10 24 8 8 8 9 9 26 6 6 14 4 4 17 5 5 18 1 1 2 7 7 19 8 8 20 12 12 19 13 13 20 15 15 17 16 16 18 11 11 36 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 4 5 6 5 6 6 7 12 12 8 13 13 11 22 23 22 23 23 9 15 15 10 16 16 10 24 25 24 25 25 9 26 27 26 27 27 14 21 21 17 28 28 18 29 29 2 11 11 19 30 30 20 31 31 19 32 32 20 33 33 17 34 34 18 35 35 36 37 37 112.4245 106.1252 107.5308 103.5817 114.2064 113.1131 111.401 120.3663 120.1594 119.463 123.5683 117.707 118.6822 105.0098 111.2472 109.5555 112.0026 110.4554 108.5358 121.1551 119.0086 119.7515 127.7431 118.1302 114.0764 112.077 111.73 109.0761 109.7935 107.8237 106.0847 119.7748 107.176 107.6036 107.3915 108.2344 105.8605 108.6801 129.5462 121.7723 120.8663 118.9149 120.2186 122.0912 119.0308 118.8581 121.6314 108.3153 130.0534 121.4102 118.787 119.8022 122.7147 118.0797 119.2037 119.9447 119.6835 120.3716 119.4823 119.7876 120.7298 119.299 120.2049 120.4958 118.887 120.3029 120.809 122.38 119.6501 117.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 12 12 3 3 7 7 3 3 13 13 3 3 8 8 3 3 22 22 23 23 4 4 4 15 15 15 4 4 9 9 5 5 5 16 16 16 5 5 10 10 7 7 7 24 24 24 25 25 25 6 6 21 21 6 6 14 14 4 4 28 28 5 5 29 29 7 7 30 30 8 8 31 31 12 12 32 32 13 13 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 5 6 2 11 7 12 7 12 7 12 8 13 8 13 8 13 11 22 23 11 22 23 11 22 23 9 15 9 15 17 28 17 28 10 16 10 16 18 29 18 29 14 21 14 21 14 21 10 24 25 10 24 25 19 30 19 30 9 26 27 9 26 27 20 31 20 31 8 26 27 8 26 27 8 26 27 1 2 1 2 36 37 36 37 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 130.6267 -106.7622 11.2714 176.0551 -3.9151 -173.9166 4.8552 67.8052 -113.423 -61.0134 117.7585 -168.1177 14.2885 -50.6433 131.7629 79.033 -98.5608 -13.8958 -135.2567 104.7384 -128.3379 110.3012 -9.7038 101.4141 -19.9468 -139.9517 -5.5472 177.8109 175.6725 -0.9694 -178.0882 1.7385 0.6947 -179.4786 6.4087 -176.3369 -176.0195 1.2348 176.8012 -4.8427 -0.9135 177.4426 12.2864 -168.135 133.1512 -47.2703 -105.74 73.8385 -65.958 57.7546 174.7172 110.6592 -125.6281 -8.6655 0.448 -179.8229 -176.242 3.4872 -14.5958 107.9024 -138.6333 168.0562 -69.4456 44.0187 -0.6427 179.876 176.9795 -2.5018 63.6037 -58.789 -172.6626 -61.1872 176.4201 62.5465 -176.3387 61.2685 -52.605 -5.7241 174.309 174.6582 -5.3087 0.9253 -179.0011 -179.5444 0.5292 0.1252 179.9403 -179.6992 0.1159 -0.067 179.7584 -178.4259 1.3996 0.3665 -179.8443 -179.3599 0.4293 -0.332 -179.9558 179.1437 -0.48 -0.6533 179.5581 179.5329 -0.2557 0.6878 -179.6905 -179.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,17,18,15,16,12,13,9,10,6,11,7,8,4,5,14,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37OO1CC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7;s8s9;s6;s4;s5;s1s2s11;s7;s8;s12;s13;s15s17;s16s18;s11;s6;s6;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230953 0.000000 1.489102 3.510560 0.000000 2.384772 4.343797 1.514256 0.000000 2.403122 4.423326 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5.634914 2.857883 5.422871 4.382829 4.975081 5.724466 1.408687 4.699255 6.859179 2.426598 6.934009 0.000000 5.002053 6.962029 4.381840 2.843266 5.238191 5.195882 2.466787 5.376800 3.848425 4.742993 6.247707 2.444770 6.375982 6.077878 1.412332 6.611875 1.411190 7.440118 0.000000 5.022610 6.530539 4.407717 5.292208 2.858799 5.169961 5.625543 2.483618 5.133618 3.817923 5.763421 6.225661 2.435484 5.732749 6.790750 1.406977 7.293542 1.410950 7.549942 0.000000 3.639840 3.017014 3.787303 4.960739 4.573898 2.595616 5.732178 5.566421 5.704058 6.187398 1.355447 5.656603 4.774704 2.490789 6.940015 6.497148 6.884971 5.853843 7.452723 6.640138 0.000000 3.285257 4.468196 2.235425 3.282301 2.620753 1.101161 3.540393 3.045961 3.017872 3.367671 2.179348 4.533174 3.523062 3.286868 4.898908 4.121903 5.660615 4.500835 5.814961 4.751802 2.908944 0.000000 3.055067 4.233118 2.216883 2.596308 3.441969 1.105491 2.913046 4.048422 3.023734 4.016556 2.163292 3.579742 4.482499 3.086606 4.021787 5.373845 4.536149 5.714350 4.719937 6.093122 3.031910 1.791266 0.000000 4.342604 6.097430 2.895014 2.881900 3.269213 2.518103 2.183899 2.952687 1.104299 2.183297 4.010894 4.235871 4.624125 4.856790 3.309723 4.184224 4.912154 5.493276 4.544315 5.313752 4.869526 2.192912 2.314439 0.000000 5.519893 7.525228 4.073551 3.459034 4.273378 4.145178 2.151306 3.562643 1.105657 2.158689 5.654727 4.604084 5.679479 6.300141 2.595493 4.630480 4.825576 6.396733 4.006849 5.956542 6.595117 3.927091 3.815731 1.765933 0.000000 5.183426 7.411556 3.863204 3.492422 3.262175 4.645017 2.748700 2.143815 2.155957 1.109732 6.018191 4.541990 4.418490 6.265063 3.402672 2.795843 4.962171 4.768635 4.488250 4.105704 7.148610 4.404715 4.856103 3.077103 2.463748 0.000000 5.552935 7.518413 4.108554 4.217543 3.424857 4.323974 3.478390 2.148256 2.165858 1.108076 5.697558 5.531637 4.551922 6.317008 4.412681 2.614986 6.156920 4.791905 5.690964 3.993746 6.587407 3.691082 4.593536 2.513536 2.418506 1.769594 0.000000 2.232156 3.888110 2.742879 2.166128 3.800174 3.893390 3.437380 4.806385 4.726540 5.186700 4.205277 1.092221 4.324764 3.329133 3.899690 5.973836 2.177463 5.602938 3.435910 6.330037 5.467570 4.837071 3.965172 4.986830 5.571777 5.326018 6.254476 0.000000 2.230102 3.240742 2.708411 3.954262 2.173003 3.594092 5.061679 3.441119 5.293872 4.822370 3.446483 4.438080 1.091777 2.727245 6.281039 3.875384 5.797494 2.158925 6.603611 3.418765 4.436553 3.877959 4.588876 5.223302 6.389120 5.321417 5.520329 4.026112 0.000000 5.864247 7.939439 4.738317 3.437370 5.298852 5.203052 2.169171 4.921906 2.722746 3.750760 6.571336 3.904486 6.654198 6.843858 1.097018 6.076362 3.431660 7.537704 2.176743 7.291566 7.663767 5.439202 4.664274 3.531563 2.310599 3.502504 4.397406 4.996670 7.168754 0.000000 5.894784 7.759908 4.790092 5.242704 3.435944 5.400806 5.000805 2.168032 4.128759 2.602944 6.447312 6.369859 3.881717 6.730997 5.988836 1.097770 7.166339 3.420259 7.006782 2.166078 7.359787 4.803458 6.049639 4.497961 4.626605 2.724793 2.370400 6.825199 4.973043 6.181355 0.000000 4.673576 6.256775 4.735216 3.447442 5.723018 5.748904 3.936520 6.305948 5.453453 6.156555 6.353364 2.174423 6.498333 5.712384 3.434240 7.491235 1.095495 7.651802 2.180562 8.105187 7.565455 6.619875 5.433654 5.991691 5.900701 5.957984 7.221383 2.504802 6.393277 4.343583 8.108870 0.000000 4.660153 5.531417 4.718156 5.858411 3.461477 5.511161 6.645593 3.952983 6.499651 5.477393 5.542834 6.489720 2.171877 5.117191 7.854482 3.427479 7.724646 1.095285 8.343650 2.183985 6.305063 5.362871 6.565761 6.534497 7.486069 5.832670 5.863296 6.218717 2.479864 8.574511 4.335574 8.354325 0.000000 6.059462 7.957284 5.477367 3.938883 6.303843 6.250325 3.456163 6.361124 4.718234 5.616052 7.295001 3.441190 7.433994 7.118722 2.179936 7.544927 2.182014 8.459413 1.095648 8.515430 8.470230 6.853397 5.704467 5.447362 4.679233 5.245046 6.503111 4.346805 7.664037 2.508787 7.857033 2.521096 9.358502 0.000000 6.078416 7.479855 5.502968 6.361784 3.954195 6.221405 6.632074 3.469691 6.063033 4.657151 6.773300 7.272645 3.435195 6.746440 7.748586 2.176031 8.300025 2.184998 8.521150 1.095492 7.571362 5.734986 7.148808 6.260657 6.802781 4.845598 4.667395 7.366851 4.331270 8.185035 2.495393 9.092167 2.531730 9.451868 0.000000 4.507080 4.110685 4.351987 5.454712 5.053949 2.915275 5.990968 5.825496 5.733219 6.277350 2.150957 6.303002 5.396236 3.502379 7.191640 6.726219 7.458523 6.375151 7.852968 6.984779 1.095184 2.911780 3.181359 4.767186 6.511308 7.308923 6.515623 6.264130 5.230341 7.788128 7.477245 8.214491 6.890179 8.844664 7.875213 0.000000 4.057380 2.745946 4.540331 5.726965 5.299953 3.560215 6.635983 6.409811 6.720179 7.153254 2.123316 6.242941 5.264621 2.703377 7.811614 7.267912 7.489102 6.304725 8.196280 7.242443 1.096054 3.946699 4.005013 5.930121 7.639234 8.080616 7.589625 5.880697 4.730376 8.595955 8.186944 8.058423 6.591004 9.204236 8.134924 1.877961 0.000000 0.3716640 0.3228008 0.2216726 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11519 LenP2D= 37844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.524211289529 -882.641122031382 -0.116910741853 -882.698753741822 -0.057631710440 -882.190459728150 0.508294013672 -882.834843937378 -0.644384209228 -882.877846525127 -0.043002587749 -882.881026354435 -0.003179829308 -882.881126428585 -0.000100074150 -882.881157588184 -0.000031159599 -882.881161708676 -0.000004120492 -882.881159419270 0.000002289406 -882.881164511548 -0.000005092278 -882.881163678310 0.000000833238 -882.881164641436 -0.000000963126 -882.881164672959 -0.000000031523 -882.881164673900 -0.000000000941 -882.881164674130 -0.000000000230 -882.881164674152 -0.000000000022 -882.881164674147 0.000000000005 -882.881164674 19 8.794505762518e+02 -5.319187627275e+03 1.924840441178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47999373e-01 1.04686662e+00 -1.66162927e+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 8 8 6 6 6 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 -0.004572023 0.009534556 -0.001024009 0.031544459 -0.056334218 0.035033814 0.000029174 -0.004844592 0.004993010 -0.001696928 0.000702729 0.001332813 0.002864901 -0.001724312 0.004627130 -0.002339079 0.005674415 -0.019955110 -0.001638735 0.001151407 -0.009995096 -0.001272980 0.011379100 -0.004229319 -0.003322029 0.000997691 -0.011686769 -0.008740472 0.010606038 -0.006524181 -0.008828265 0.012977963 0.017863549 0.006648735 -0.007130611 0.009317158 0.005837944 -0.010670986 0.003912281 -0.017293053 0.031616806 -0.030476914 -0.002079686 0.001511774 -0.001595672 -0.001095638 0.000928343 -0.000968326 -0.004340543 -0.004501573 0.005972638 0.007321017 0.002201083 0.004130681 -0.012143943 -0.001138889 0.002092820 0.007223137 0.009094493 0.003274888 0.012314052 -0.020520689 -0.012907777 -0.001134996 -0.000857938 0.002536839 0.001618346 -0.000809131 0.003308614 0.000954851 0.003251408 0.001553263 0.000186606 -0.000799779 0.004226476 0.000620754 -0.002443664 -0.003800903 0.001453351 -0.001442494 0.003066012 -0.001271071 0.001368017 -0.001755370 -0.001266250 0.002889302 -0.000814057 -0.002198532 0.003193709 -0.004159080 -0.002960841 0.003417586 -0.002516911 -0.001781949 -0.002781200 0.003308300 0.004023724 -0.000550767 0.002699329 -0.004872346 -0.000426621 0.000517855 0.002228765 0.004246588 0.000682748 -0.002232329 0.004621822 -0.009539933 0.002211870 -0.004387366 0.007499212 0.056334218 0.010160554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.892854332511 -882.893393525010 -0.000539192499 -882.893392759713 0.000000765298 -882.893395203055 -0.000002443342 -882.893471371278 -0.000076168223 -882.893472584530 -0.000001213252 -882.893471007309 0.000001577221 -882.893474477539 -0.000003470230 -882.893474614571 -0.000000137033 -882.893474619511 -0.000000004940 -882.893474619609 -0.000000000098 -882.893474619658 -0.000000000049 -882.893474619606 0.000000000052 -882.893474620 13 8.784032854457e+02 -5.276186564446e+03 1.903972593299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.807194 -18.762451 -10.030302 -9.994683 -9.942236 -9.927713 -9.925481 -9.924913 -9.923412 -9.921177 -9.920344 -9.912980 -9.911350 -9.908556 -9.908260 -9.908100 -9.906326 -9.906250 -9.905883 -9.903846 -9.902965 -1.008864 -0.943060 -0.797759 -0.779956 -0.758066 -0.731353 -0.722171 -0.690261 -0.679672 -0.662754 -0.649754 -0.615670 -0.589271 -0.568308 -0.555356 -0.542544 -0.524383 -0.519578 -0.489413 -0.464543 -0.462229 -0.434770 -0.430961 -0.425015 -0.421267 -0.415776 -0.402917 -0.397519 -0.390548 -0.389328 -0.376469 -0.372054 -0.367667 -0.365996 -0.354205 -0.347042 -0.346802 -0.337997 -0.323501 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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 O O C C C 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 -0.292004 -0.155687 0.074339 0.271493 0.222990 -0.637396 0.350801 0.281760 -0.660932 -0.561346 0.374795 -0.353876 -0.336434 0.025807 -0.455659 -0.374551 -0.255033 -0.264032 -0.236183 -0.255684 -0.692269 0.260127 0.256501 0.238362 0.223398 0.245797 0.223760 0.288801 0.278413 0.244568 0.239100 0.234788 0.235507 0.230647 0.232368 0.236836 0.260130 0.00000 -9.92771 -9.92548 -9.92491 -9.92341 -9.92118 -9.92034 -9.91298 -9.91135 -9.90856 -9.90826 -9.90810 -9.90633 -9.90625 -9.90588 -9.90385 -9.90296 -1.00886 -0.94306 -0.79776 -0.77996 -0.75807 -0.73135 -0.72217 -0.69026 -0.67967 -0.66275 -0.64975 -0.61567 -0.58927 -0.56831 -0.55536 -0.54254 -0.52438 -0.51958 -0.48941 -0.46454 -0.46223 -0.43477 -0.43096 -0.42502 -0.42127 -0.41578 -0.40292 -0.39752 -0.39055 -0.38933 -0.37647 -0.37205 -0.36767 -0.36600 -0.35421 -0.34704 -0.34680 -0.33800 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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 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 -18.80719 -18.76245 -10.03030 -9.99468 -9.94224 -9.92771 -9.92548 -9.92491 -9.92341 -9.92118 -9.92034 -9.91298 -9.91135 -9.90856 -9.90826 -9.90810 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C 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 -0.291548 -0.192058 0.057481 0.245539 0.233636 -0.615615 0.345001 0.268420 -0.642712 -0.541278 0.353290 -0.362781 -0.345114 0.053065 -0.438143 -0.352048 -0.241522 -0.252062 -0.237591 -0.258724 -0.673554 0.254385 0.261737 0.238910 0.220189 0.242855 0.225000 0.287212 0.275337 0.234908 0.232326 0.230677 0.232012 0.228027 0.230105 0.235567 0.259071 0.00000 -6.05535614e-01 1.20874511e+00 -1.62838160e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5391 3.0723 -4.1389 5.3795 -115.2377 -124.2054 -117.8403 4.9057 -3.5897 4.3754 3.8567 -5.1109 1.2542 4.9057 -3.5897 4.3754 -32.5008 54.5459 -5.7154 -5.4534 12.1230 9.1950 1.1230 -9.6121 -25.7380 42.6078 -3209.3199 -2834.0224 -990.5343 21.6489 -25.5311 97.3132 61.9727 -53.7203 9.1637 -1043.1766 -699.1154 -646.6359 40.6763 -65.4312 1.9277 0 -882.8934746 5.711E-9 4.312E-6 2.8673896,-3.7998504,0.9324608,3.6473041,-2.6688904,3.2529823 C01 [X(C19H16O2)] -0.6055356 1.2087451 -1.6283816 @ 0.000002981 0.000001966 0.000003357 -0.000004181 0.000004063 -0.000006450 -0.000003149 -0.000003578 -0.000013299 -0.000003862 -0.000004470 0.000007665 -0.000007891 -0.000003293 0.000003197 0.000005068 0.000003422 -0.000004490 -0.000002497 0.000001862 -0.000004446 0.000006966 0.000006433 -0.000005130 -0.000003005 0.000005738 0.000004335 -0.000000852 0.000002532 -0.000008031 -0.000012221 -0.000003998 0.000004354 0.000003975 0.000004152 0.000001329 0.000006865 0.000004725 0.000004982 0.000007767 -0.000003451 0.000001150 0.000003885 0.000001992 0.000002012 0.000002714 -0.000002376 -0.000002693 -0.000002466 0.000003459 0.000003539 0.000000243 -0.000001501 -0.000005223 0.000000321 -0.000000037 0.000006936 0.000002077 0.000000242 -0.000003609 -0.000005206 -0.000003944 -0.000002777 0.000007211 -0.000008131 0.000003756 -0.000000014 -0.000002823 0.000009802 -0.000006072 0.000003271 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EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,16,12,13,9,10,6,11,7,8,4,5,14,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37OO1CC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7;s8s9;s6;s4;s5;s1s2s11;s7;s8;s12;s13;s15s17;s16s18;s11;s6;s6;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31800.inp" -scrdir="/scratch/" chk=000179617-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179617 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 16 16 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000042 0.078899 0.028511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.074309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.9171972218 242 568 242 73 73 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 37 37 37 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,17,18,15,16,12,13,9,10,6,11,7,8,4,5,14,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37OO1CC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7;s8s9;s6;s4;s5;s1s2s11;s7;s8;s12;s13;s15s17;s16s18;s11;s6;s6;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322513 0.000000 1.503926 3.600793 0.000000 2.432328 4.603835 1.539060 0.000000 2.465472 4.417476 1.552477 2.595821 0.000000 2.429144 3.661093 1.586850 2.608486 2.593481 0.000000 3.780738 5.904989 2.571747 1.424352 3.253529 3.195002 0.000000 3.826429 5.818707 2.629002 3.180584 1.430330 3.387259 3.222262 0.000000 4.460119 6.485520 2.991154 2.564258 3.201303 3.175160 1.519129 2.665905 0.000000 4.661663 6.762688 3.232712 3.188323 2.663219 3.745351 2.542507 1.535573 1.546245 0.000000 2.358484 2.484845 2.459739 3.657311 3.396800 1.512860 4.545393 4.491306 4.681886 5.138522 0.000000 2.679463 4.622326 2.561622 1.415621 3.635223 3.680687 2.452811 4.375713 3.853950 4.459528 4.364184 0.000000 2.693324 4.135580 2.546827 3.742143 1.422277 3.481661 4.608650 2.453869 4.617260 3.921042 3.742918 4.482909 0.000000 1.414366 1.244146 2.425914 3.538082 3.364937 2.443478 4.766522 4.718164 5.258215 5.571256 1.494500 3.830901 3.381160 0.000000 4.866622 6.947160 3.864119 2.447601 4.567702 4.496049 1.416185 4.446125 2.539394 3.558801 5.774285 2.807490 5.869876 5.894103 0.000000 4.891975 6.705720 3.904767 4.544049 2.447398 4.614051 4.573850 1.422937 3.900994 2.483046 5.541409 5.636804 2.783976 5.715861 5.697541 0.000000 4.085470 5.910157 3.867172 2.459910 4.850831 4.859959 2.841080 5.340723 4.358242 5.105011 5.641517 1.412574 5.775842 5.179851 2.436560 6.578287 0.000000 4.091423 5.339521 3.867243 4.958422 2.477118 4.697769 5.634915 2.857883 5.422871 4.382829 4.975081 5.724467 1.408688 4.699256 6.859179 2.426598 6.934009 0.000000 5.002054 6.962029 4.381840 2.843267 5.238191 5.195883 2.466788 5.376801 3.848426 4.742994 6.247707 2.444770 6.375982 6.077878 1.412332 6.611876 1.411190 7.440118 0.000000 5.022610 6.530539 4.407717 5.292208 2.858799 5.169961 5.625543 2.483619 5.133618 3.817923 5.763421 6.225662 2.435484 5.732750 6.790750 1.406977 7.293542 1.410951 7.549942 0.000000 3.639840 3.017015 3.787303 4.960739 4.573898 2.595616 5.732179 5.566421 5.704058 6.187398 1.355448 5.656603 4.774703 2.490790 6.940015 6.497147 6.884971 5.853843 7.452724 6.640138 0.000000 3.285257 4.468196 2.235425 3.282300 2.620754 1.101161 3.540393 3.045961 3.017871 3.367671 2.179348 4.533173 3.523062 3.286868 4.898908 4.121903 5.660614 4.500835 5.814962 4.751803 2.908943 0.000000 3.055067 4.233118 2.216883 2.596308 3.441969 1.105491 2.913047 4.048422 3.023735 4.016557 2.163291 3.579742 4.482499 3.086606 4.021788 5.373846 4.536149 5.714350 4.719938 6.093123 3.031909 1.791266 0.000000 4.342605 6.097430 2.895015 2.881900 3.269213 2.518103 2.183900 2.952687 1.104299 2.183297 4.010894 4.235871 4.624125 4.856791 3.309723 4.184223 4.912154 5.493276 4.544315 5.313752 4.869527 2.192912 2.314440 0.000000 5.519894 7.525229 4.073551 3.459034 4.273378 4.145178 2.151306 3.562643 1.105657 2.158690 5.654726 4.604083 5.679479 6.300141 2.595492 4.630481 4.825576 6.396733 4.006850 5.956542 6.595117 3.927092 3.815732 1.765933 0.000000 5.183426 7.411556 3.863203 3.492422 3.262175 4.645016 2.748700 2.143815 2.155956 1.109731 6.018190 4.541990 4.418490 6.265063 3.402671 2.795844 4.962171 4.768635 4.488250 4.105704 7.148609 4.404715 4.856104 3.077103 2.463748 0.000000 5.552935 7.518413 4.108554 4.217543 3.424858 4.323974 3.478390 2.148256 2.165858 1.108075 5.697558 5.531637 4.551922 6.317008 4.412681 2.614987 6.156920 4.791905 5.690964 3.993746 6.587407 3.691082 4.593536 2.513536 2.418506 1.769594 0.000000 2.232156 3.888110 2.742879 2.166127 3.800174 3.893390 3.437380 4.806385 4.726539 5.186700 4.205276 1.092221 4.324764 3.329133 3.899689 5.973836 2.177462 5.602939 3.435909 6.330037 5.467571 4.837070 3.965172 4.986830 5.571777 5.326017 6.254476 0.000000 2.230101 3.240741 2.708411 3.954262 2.173003 3.594091 5.061680 3.441119 5.293872 4.822370 3.446483 4.438080 1.091777 2.727245 6.281039 3.875384 5.797493 2.158925 6.603611 3.418765 4.436553 3.877960 4.588876 5.223302 6.389120 5.321417 5.520329 4.026112 0.000000 5.864247 7.939439 4.738317 3.437371 5.298852 5.203052 2.169170 4.921906 2.722747 3.750760 6.571335 3.904485 6.654198 6.843858 1.097018 6.076362 3.431660 7.537704 2.176743 7.291566 7.663767 5.439202 4.664274 3.531564 2.310598 3.502504 4.397406 4.996669 7.168754 0.000000 5.894784 7.759908 4.790092 5.242704 3.435944 5.400805 5.000805 2.168032 4.128758 2.602943 6.447311 6.369859 3.881717 6.730997 5.988835 1.097770 7.166338 3.420259 7.006782 2.166078 7.359787 4.803458 6.049639 4.497960 4.626605 2.724793 2.370400 6.825199 4.973043 6.181354 0.000000 4.673576 6.256774 4.735216 3.447442 5.723018 5.748903 3.936521 6.305948 5.453453 6.156556 6.353363 2.174422 6.498332 5.712383 3.434240 7.491236 1.095496 7.651802 2.180562 8.105187 7.565455 6.619875 5.433654 5.991691 5.900701 5.957984 7.221383 2.504801 6.393276 4.343584 8.108870 0.000000 4.660153 5.531416 4.718155 5.858411 3.461476 5.511160 6.645593 3.952983 6.499650 5.477393 5.542834 6.489720 2.171877 5.117191 7.854481 3.427479 7.724645 1.095284 8.343649 2.183985 6.305063 5.362871 6.565760 6.534496 7.486069 5.832669 5.863296 6.218717 2.479863 8.574511 4.335573 8.354325 0.000000 6.059462 7.957284 5.477367 3.938883 6.303843 6.250325 3.456163 6.361123 4.718234 5.616052 7.295000 3.441189 7.433993 7.118721 2.179936 7.544927 2.182014 8.459413 1.095648 8.515430 8.470230 6.853397 5.704467 5.447362 4.679233 5.245046 6.503111 4.346804 7.664036 2.508787 7.857033 2.521096 9.358501 0.000000 6.078415 7.479855 5.502968 6.361784 3.954194 6.221404 6.632074 3.469691 6.063032 4.657150 6.773300 7.272645 3.435195 6.746440 7.748585 2.176031 8.300024 2.184997 8.521150 1.095492 7.571361 5.734986 7.148808 6.260657 6.802781 4.845598 4.667396 7.366850 4.331270 8.185035 2.495394 9.092167 2.531730 9.451867 0.000000 4.507080 4.110686 4.351987 5.454711 5.053949 2.915275 5.990968 5.825496 5.733219 6.277350 2.150958 6.303001 5.396235 3.502379 7.191640 6.726219 7.458523 6.375150 7.852969 6.984779 1.095183 2.911780 3.181358 4.767186 6.511308 7.308922 6.515623 6.264130 5.230341 7.788128 7.477245 8.214491 6.890179 8.844663 7.875212 0.000000 4.057380 2.745947 4.540331 5.726964 5.299953 3.560215 6.635982 6.409811 6.720178 7.153254 2.123316 6.242941 5.264621 2.703377 7.811614 7.267912 7.489102 6.304725 8.196280 7.242443 1.096054 3.946699 4.005013 5.930121 7.639234 8.080615 7.589625 5.880697 4.730376 8.595955 8.186943 8.058422 6.591004 9.204235 8.134924 1.877961 0.000000 C19H16O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,17,18,15,16,12,13,9,10,6,11,7,8,4,5,14,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37OO1CC3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7;s8s9;s6;s4;s5;s1s2s11;s7;s8;s12;s13;s15s17;s16s18;s11;s6;s6;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716640 0.3228008 0.2216726 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= 12561 NPrTT= 64750 LenC2= 11519 LenP2D= 37844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.551559066216 -882.655047277089 -0.103488210873 -882.671543147083 -0.016495869994 -882.322090182825 0.349452964258 -882.867212565278 -0.545122382453 -882.888435149942 -0.021222584664 -882.893234713645 -0.004799563702 -882.893427950060 -0.000193236416 -882.893453986224 -0.000026036164 -882.893460321496 -0.000006335272 -882.893458044294 0.000002277202 -882.893462362287 -0.000004317993 -882.893461306607 0.000001055681 -882.893462648157 -0.000001341550 -882.893462663684 -0.000000015527 -882.893462664504 -0.000000000820 -882.893462664696 -0.000000000192 -882.893462664702 -0.000000000006 -882.893462664720 -0.000000000018 -882.893462665 19 8.784032957105e+02 -5.276186431118e+03 1.903972475521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.97D+02 8.73D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.64D+01 1.54D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.27D-01 5.13D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.69D-04 9.74D-04. 81 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.33D-08 1.91D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.64D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.36D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.058 6.009 204.664 5.303 15.118 164.503 414.683 33.107 368.402 27.165 62.393 331.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5880S Sat Oct 7 14:34:51 2017 -18.80720 -18.76245 -10.03030 -9.99468 -9.94223 -9.92771 -9.92549 -9.92492 -9.92341 -9.92118 -9.92034 -9.91298 -9.91135 -9.90855 -9.90827 -9.90810 -9.90633 -9.90625 -9.90589 -9.90385 -9.90297 -1.00886 -0.94306 -0.79776 -0.77996 -0.75806 -0.73135 -0.72217 -0.69026 -0.67967 -0.66275 -0.64975 -0.61567 -0.58927 -0.56831 -0.55536 -0.54254 -0.52438 -0.51958 -0.48941 -0.46454 -0.46223 -0.43477 -0.43096 -0.42502 -0.42127 -0.41578 -0.40292 -0.39752 -0.39055 -0.38933 -0.37647 -0.37205 -0.36767 -0.36600 -0.35421 -0.34704 -0.34680 -0.33800 -0.32350 -0.31605 -0.31313 -0.30097 -0.29707 -0.29534 -0.29166 -0.25872 -0.25171 -0.23129 -0.22895 -0.22513 -0.22175 -0.21597 -0.09652 -0.04803 -0.04358 -0.03777 -0.03513 0.01638 0.03617 0.07060 0.07363 0.08951 0.09278 0.09534 0.10099 0.10709 0.11857 0.12374 0.12711 0.13056 0.13531 0.13606 0.14075 0.14392 0.14865 0.15499 0.15982 0.16335 0.17779 0.18033 0.18655 0.19413 0.20117 0.21051 0.21159 0.21959 0.22080 0.23498 0.24131 0.24816 0.25734 0.25833 0.26724 0.26920 0.27512 0.28167 0.28824 0.29780 0.30744 0.30927 0.31433 0.31668 0.32327 0.33144 0.33912 0.34353 0.34440 0.35011 0.35409 0.35873 0.36394 0.36958 0.37710 0.38126 0.38263 0.38991 0.39316 0.39976 0.40601 0.41201 0.41661 0.42399 0.42574 0.44104 0.44384 0.44658 0.45402 0.46776 0.47139 0.48117 0.48816 0.49625 0.50912 0.51691 0.52364 0.52465 0.53533 0.54019 0.55824 0.56606 0.58007 0.58494 0.60165 0.61364 0.62390 0.62893 0.63439 0.65110 0.66451 0.68448 0.69182 0.71120 0.71746 0.73745 0.75254 0.77489 0.78300 0.80392 0.81182 0.84384 0.85173 0.86435 0.88504 0.89901 0.90938 0.92637 0.93281 0.94475 0.95302 0.96958 0.98473 0.98863 1.00992 1.02322 1.03193 1.04094 1.06580 1.10435 1.11606 1.13576 1.14415 1.15010 1.16288 1.17104 1.18658 1.21026 1.21659 1.23133 1.24837 1.27383 1.29539 1.31832 1.34763 1.38287 1.40881 1.48089 1.48504 1.51831 1.68496 1.83666 22.28281 22.37849 22.40062 22.51416 22.53918 22.57755 22.58083 22.58497 22.61970 22.63523 22.67225 22.68084 22.68540 22.68723 22.70273 22.71707 22.73283 22.79471 22.79938 41.53532 41.57795 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 O O C C C 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 -0.291535 -0.192027 0.057567 0.245544 0.233357 -0.615554 0.345045 0.268559 -0.642657 -0.541287 0.353341 -0.362846 -0.345105 0.052964 -0.438079 -0.352083 -0.241520 -0.252040 -0.237586 -0.258687 -0.673548 0.254340 0.261710 0.238896 0.220179 0.242827 0.224994 0.287227 0.275364 0.234888 0.232332 0.230667 0.231998 0.228021 0.230094 0.235565 0.259075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.291535 -0.192027 0.057567 0.245544 0.233357 -0.099504 0.345045 0.268559 -0.183582 -0.073465 0.353341 -0.075619 -0.069741 0.052964 -0.203191 -0.119751 -0.010853 -0.020042 -0.009564 -0.028593 -0.178908 0.00000 7.08155647e-01 1.21180491e+00 1.58417460e+00 2.32057972e+02 6.00905353e+00 2.04663788e+02 5.30329934e+00 1.51184970e+01 1.64503132e+02 -14.3627 -8.3220 -0.0009 -0.0008 -0.0004 1.2206 24.1791 37.4368 73.1384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2290 37.4096 73.1369 79.1782 103.9830 134.5259 171.8877 196.6094 254.3122 275.4617 290.3255 306.7680 316.0038 325.0613 343.7881 361.5619 392.7020 441.5613 457.3466 474.0865 505.9098 532.2670 550.4656 586.6165 592.6932 595.5183 615.5071 625.9194 654.4878 709.8000 723.9778 741.6425 753.9973 766.4617 771.4805 776.6675 781.7261 811.8573 828.2066 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