Gaussian 09 GINC-KIMIK2023 CBGUSER 000068996 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:20,19,18,13,16,17,23,24,14,15,9,10,11,8,25,26,21,22,12,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:40OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1s2s11;s8;s9;s10;s9;s10;s11;s13;s18s19;s3s14;s4s15;s16;s17;s5s21s23;s6s22s24;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17459.inp" -scrdir="/scratch/" chk=000068996.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068996 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 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 7 12 12 21 37 22 38 25 39 26 40 8 9 10 11 13 14 16 15 17 12 18 19 27 21 28 22 29 23 30 24 31 20 32 20 33 34 25 26 25 35 26 36 1.474 1.3661 1.2143 1.3622 0.9707 1.3621 0.9708 1.3622 0.9707 1.3621 0.9708 1.5007 1.5331 1.5339 1.3829 1.389 1.3964 1.3966 1.3964 1.3964 1.4498 1.3841 1.3989 1.084 1.3949 1.0874 1.3949 1.0866 1.3947 1.0831 1.3948 1.0856 1.3939 1.0841 1.4029 1.0867 1.0864 1.3949 1.3949 1.3949 1.0867 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 22 25 26 1 1 1 8 8 9 7 7 11 7 7 14 7 7 15 8 8 12 1 1 2 8 8 19 9 9 21 10 10 22 9 9 23 10 10 24 11 11 20 13 13 20 18 18 19 3 3 14 4 4 15 16 16 25 17 17 26 5 5 21 6 6 22 1 3 4 5 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 37 38 39 40 8 9 10 9 10 10 11 13 13 14 16 16 15 17 17 12 18 18 2 11 11 19 27 27 21 28 28 22 29 29 23 30 30 24 31 31 20 32 32 20 33 33 19 34 34 14 25 25 15 26 26 25 35 35 26 36 36 21 23 23 22 24 24 114.3677 109.7066 109.7002 109.6986 109.7005 99.9854 103.7707 109.8665 117.2524 111.4382 113.1574 110.4476 130.1696 119.3677 120.108 120.1145 119.7775 120.0998 120.1178 119.7823 109.3332 123.1523 127.4997 127.1596 105.7475 127.0868 118.8966 121.8241 119.273 120.1093 120.5871 119.3035 120.1096 120.9104 118.9708 120.1143 123.0509 116.8336 120.1136 122.1455 117.7408 117.5219 121.7644 120.7124 120.6634 119.7144 119.6222 120.3901 119.9083 119.7008 119.4614 120.5409 119.9976 119.46 120.5474 119.9926 120.0003 119.6832 120.3165 119.9958 119.6715 120.3327 120.527 119.4721 120.0009 120.5243 119.4696 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 37 37 38 38 39 39 40 40 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 13 13 7 7 11 11 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 8 8 18 18 8 8 12 12 8 8 27 27 9 9 28 28 10 10 29 29 9 9 30 30 10 10 31 31 11 11 32 32 13 13 33 33 3 3 14 14 4 4 15 15 16 16 35 35 17 17 36 36 1 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 12 12 21 21 22 22 25 25 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 9 10 2 11 14 25 15 26 21 23 22 24 11 13 11 13 11 13 14 16 14 16 14 16 15 17 15 17 15 17 12 18 12 18 19 27 19 27 21 28 21 28 23 30 23 30 22 29 22 29 24 31 24 31 1 2 1 2 20 32 20 32 20 33 20 33 3 25 3 25 4 26 4 26 25 35 25 35 26 36 26 36 19 34 19 34 18 34 18 34 5 23 5 23 6 24 6 24 5 21 5 21 6 22 6 22 3.5691 -117.8883 120.8415 177.7121 -3.143 157.7612 -22.1764 157.757 -22.1785 -22.3115 157.7418 -22.2974 157.7551 -2.6188 175.9281 108.6391 -72.814 -118.7124 59.8345 -59.0692 120.9602 -168.1595 11.8698 59.9678 -120.0028 175.4336 -4.5345 -74.6921 105.3398 59.9769 -119.9912 1.0113 179.7034 -177.7146 0.9775 -179.4519 1.4702 -1.0142 179.9079 -179.9645 0.1595 0.0063 -179.8698 179.97 -0.444 -0.0008 179.5852 -179.9657 -1.0806 0.0025 178.8876 179.9709 -0.164 0.0027 179.8678 1.2347 -179.6196 -177.3851 1.7606 -0.3024 -179.8718 178.1419 -1.4275 0.4326 -179.523 179.5345 -0.4211 -179.9525 -0.0146 -0.0749 179.863 -179.9494 -0.0135 1.1439 -178.9202 0.0036 179.9058 -179.6075 0.2946 0.0032 179.9536 -179.8678 0.0826 -0.3064 -179.9718 179.2677 -0.3976 0.2372 179.9033 -179.8071 -0.1411 0.0083 179.9547 -179.9289 0.0175 0.0074 179.9546 -179.9278 0.0194 179.935 -0.012 0.0334 -179.9135 179.9335 -0.0142 -0.0165 -179.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14681 LenP2D= 46594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.40D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00397 0.00438 0.00499 0.00789 0.01383 0.01456 0.01604 0.01707 0.01761 0.01853 0.02013 0.02052 0.02074 0.02107 0.02118 0.02130 0.02140 0.02148 0.02152 0.02154 0.02158 0.02159 0.02165 0.02173 0.02175 0.02189 0.02200 0.02207 0.02216 0.02236 0.02262 0.02668 0.02879 0.04071 0.05689 0.08253 0.11609 0.13390 0.14835 0.15011 0.15840 0.15980 0.15999 0.16000 0.16001 0.16003 0.16023 0.16065 0.16240 0.16467 0.16935 0.17659 0.20453 0.21424 0.21892 0.21999 0.22619 0.22686 0.23294 0.23422 0.24119 0.24479 0.24631 0.24803 0.24876 0.25057 0.25576 0.25936 0.26583 0.28209 0.29033 0.30642 0.31803 0.33484 0.35170 0.35202 0.35210 0.35237 0.35250 0.35311 0.35376 0.35503 0.35559 0.35928 0.38003 0.40386 0.41003 0.42240 0.42559 0.42735 0.42888 0.43144 0.44192 0.45639 0.46097 0.46182 0.46389 0.46513 0.46838 0.46981 0.47103 0.47313 0.47999 0.49137 0.50457 0.52464 0.52797 0.53110 0.53287 0.53531 0.54115 0.54819 0.97391 RFO step: Lambda=-6.25225427D-08. 1 2 0.00153923 0.00000097 0.00000057 0.00000008 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 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 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 2.88977 2.69424 2.35081 2.67129 1.86460 2.64171 1.87765 2.63589 1.87830 2.67258 1.86449 2.89800 2.89111 2.90821 2.66299 2.65835 2.68567 2.67403 2.68040 2.67209 2.80689 2.66361 2.67558 2.06866 2.64613 2.07270 2.65457 2.06793 2.67028 2.06677 2.67325 2.06393 2.66873 2.06884 2.68437 2.07038 2.06956 2.68890 2.68522 2.65580 2.06658 2.65557 2.07332 1.93139 1.95718 1.89876 1.89918 1.95642 1.78695 1.86068 1.87914 2.00163 1.93133 1.98717 1.91678 2.26530 2.10092 2.06620 2.13762 2.07747 2.07737 2.11411 2.08947 1.91504 2.13010 2.23784 2.13082 1.87379 2.27849 2.06251 2.11579 2.10485 2.09215 2.08671 2.10427 2.09632 2.11894 2.06774 2.11043 2.09763 2.07513 2.09959 2.08860 2.09470 2.05619 2.09811 2.12888 2.11587 2.08379 2.08352 2.10073 2.09534 2.08710 2.18813 1.98299 2.11207 2.09408 2.09781 2.09130 2.09310 2.11910 2.07098 2.08811 2.09398 2.10109 2.09939 2.10270 2.08110 1.98760 2.19403 2.10151 0.03874 -2.06922 2.07517 3.11970 -0.03463 0.02775 -3.11444 3.14058 -0.00418 0.01163 -3.12933 3.12515 -0.02649 -0.02869 3.09173 1.97887 -1.18389 -2.02726 1.09317 -1.26121 1.81338 3.05768 -0.15092 0.80818 -2.40042 2.84250 -0.37107 -1.50094 1.56868 0.78370 -2.42986 0.00966 3.13143 -3.11308 0.00869 -3.12724 0.00621 -0.00873 3.12472 3.08233 -0.04869 0.00538 -3.12564 -3.08536 0.05393 -0.01119 3.12811 3.06524 -0.09722 -0.00542 3.11531 -3.07011 0.09721 -0.00098 -3.11685 0.01546 -3.14033 -3.10474 0.02265 -0.00149 -3.14073 3.11636 -0.02288 0.00199 3.14127 -3.13151 0.00776 -3.13927 0.00297 -0.00836 3.13387 3.14144 0.00301 0.02011 -3.11833 0.00859 -3.13768 -3.13074 0.00619 0.00977 -3.13167 3.12554 -0.01590 -0.00531 3.14131 3.13389 -0.00268 0.00511 -3.14148 -3.13416 0.00244 -0.00445 3.13653 3.13658 -0.00563 -0.00042 -3.13256 3.13801 0.00587 3.14084 -0.00013 0.00379 -3.13718 3.14002 -0.01222 -0.00172 3.12922 -0.00005 0.00002 0.00000 0.00010 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00007 -0.00003 -0.00002 -0.00005 -0.00003 -0.00015 -0.00023 0.00008 0.00000 -0.00005 0.00000 -0.00006 -0.00001 0.00009 0.00013 -0.00006 -0.00003 0.00010 0.00002 0.00008 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00004 0.00015 0.00012 0.00005 0.00002 -0.00001 -0.00004 -0.00007 -0.00004 -0.00011 -0.00008 -0.00005 -0.00001 0.00004 0.00007 -0.00023 0.00008 -0.00001 0.00019 0.00004 -0.00002 0.00002 0.00007 0.00000 -0.00005 0.00002 0.00006 -0.00001 0.00011 -0.00001 0.00000 -0.00015 0.00015 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00009 0.00000 -0.00006 0.00000 -0.00011 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00009 0.00012 0.00000 -0.00004 0.00001 0.00002 -0.00016 -0.00006 -0.00008 0.00001 0.00006 0.00006 0.00001 0.00011 -0.00021 -0.00001 -0.00003 0.00003 0.00000 0.00010 -0.00009 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00002 0.00004 0.00012 -0.00016 -0.00001 0.00008 -0.00007 0.00000 -0.00008 0.00008 0.00004 0.00007 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00013 0.00013 0.00000 0.00004 -0.00009 0.00005 0.00000 0.00006 -0.00006 0.00000 -0.00010 0.00010 0.00010 -0.00010 0.00000 -0.00009 0.00015 -0.00005 -0.00060 -0.00078 -0.00081 0.00032 0.00047 -0.00066 -0.00063 -0.00029 -0.00035 -0.00032 -0.00024 -0.00026 -0.00017 0.00052 0.00041 0.00068 0.00056 0.00056 0.00045 -0.00150 -0.00176 -0.00166 -0.00192 -0.00145 -0.00171 0.00126 0.00137 0.00122 0.00133 0.00118 0.00129 -0.00027 -0.00012 -0.00017 -0.00003 0.00016 0.00020 0.00004 0.00007 -0.00007 -0.00026 0.00018 -0.00001 0.00012 0.00015 -0.00014 -0.00011 0.00012 0.00018 0.00001 0.00007 -0.00012 -0.00011 0.00000 0.00001 -0.00013 0.00003 -0.00028 -0.00012 -0.00001 0.00001 0.00016 0.00018 -0.00002 0.00000 -0.00005 -0.00004 -0.00011 -0.00015 0.00009 0.00005 -0.00005 0.00000 -0.00011 -0.00005 0.00005 0.00007 0.00003 0.00005 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00011 0.00003 0.00014 0.00006 0.00011 0.00003 0.00005 -0.00003 -0.00010 -0.00001 -0.00012 -0.00003 -0.00005 0.00004 -0.00002 0.00007 2.88953 2.69432 2.35080 2.67148 1.86464 2.64168 1.87766 2.63596 1.87829 2.67252 1.86451 2.89806 2.89110 2.90832 2.66298 2.65836 2.68552 2.67418 2.68042 2.67206 2.80688 2.66363 2.67556 2.06866 2.64622 2.07270 2.65452 2.06793 2.67017 2.06677 2.67329 2.06392 2.66872 2.06884 2.68437 2.07038 2.06956 2.68873 2.68531 2.65592 2.06658 2.65553 2.07333 1.93141 1.95702 1.89870 1.89910 1.95644 1.78701 1.86074 1.87915 2.00175 1.93112 1.98716 1.91674 2.26533 2.10092 2.06630 2.13753 2.07744 2.07739 2.11411 2.08945 1.91503 2.13010 2.23785 2.13077 1.87378 2.27855 2.06252 2.11577 2.10487 2.09219 2.08683 2.10412 2.09631 2.11902 2.06767 2.11042 2.09755 2.07521 2.09963 2.08868 2.09459 2.05619 2.09812 2.12888 2.11587 2.08381 2.08351 2.10073 2.09536 2.08708 2.18800 1.98312 2.11207 2.09412 2.09772 2.09135 2.09310 2.11916 2.07092 2.08811 2.09389 2.10119 2.09949 2.10259 2.08110 1.98751 2.19418 2.10146 0.03813 -2.07000 2.07436 3.12002 -0.03416 0.02708 -3.11507 3.14029 -0.00453 0.01131 -3.12957 3.12489 -0.02666 -0.02817 3.09214 1.97955 -1.18332 -2.02669 1.09362 -1.26271 1.81162 3.05602 -0.15284 0.80673 -2.40213 2.84375 -0.36970 -1.49972 1.57001 0.78488 -2.42858 0.00939 3.13131 -3.11325 0.00866 -3.12708 0.00641 -0.00869 3.12480 3.08226 -0.04895 0.00556 -3.12564 -3.08524 0.05408 -0.01133 3.12800 3.06536 -0.09704 -0.00540 3.11538 -3.07023 0.09711 -0.00099 -3.11684 0.01534 -3.14029 -3.10502 0.02253 -0.00149 -3.14072 3.11652 -0.02270 0.00198 3.14127 -3.13156 0.00773 -3.13937 0.00282 -0.00827 3.13392 3.14139 0.00301 0.02000 -3.11838 0.00864 -3.13760 -3.13071 0.00623 0.00974 -3.13172 3.12551 -0.01596 -0.00528 3.14130 3.13390 -0.00270 0.00510 -3.14146 -3.13419 0.00244 -0.00434 3.13655 3.13672 -0.00557 -0.00031 -3.13254 3.13806 0.00584 3.14074 -0.00015 0.00367 -3.13722 3.13997 -0.01217 -0.00175 3.12929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.005999 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.212476e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 7 12 12 21 37 22 38 25 39 26 40 8 9 10 11 13 14 16 15 17 12 18 19 27 21 28 22 29 23 30 24 31 20 32 20 33 34 25 26 25 35 26 36 1.5292 1.4257 1.244 1.4136 0.9867 1.3979 0.9936 1.3949 0.994 1.4143 0.9866 1.5336 1.5299 1.539 1.4092 1.4067 1.4212 1.415 1.4184 1.414 1.4853 1.4095 1.4159 1.0947 1.4003 1.0968 1.4047 1.0943 1.4131 1.0937 1.4146 1.0922 1.4122 1.0948 1.4205 1.0956 1.0952 1.4229 1.421 1.4054 1.0936 1.4053 1.0972 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 21 22 25 26 1 1 1 8 8 9 7 7 11 7 7 14 7 7 15 8 8 12 1 1 2 8 8 19 9 9 21 10 10 22 9 9 23 10 10 24 11 11 20 13 13 20 18 18 19 3 3 14 4 4 15 16 16 25 17 17 26 5 5 21 6 6 22 1 3 4 5 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 37 38 39 40 8 9 10 9 10 10 11 13 13 14 16 16 15 17 17 12 18 18 2 11 11 19 27 27 21 28 28 22 29 29 23 30 30 24 31 31 20 32 32 20 33 33 19 34 34 14 25 25 15 26 26 25 35 35 26 36 36 21 23 23 22 24 24 110.6607 112.1381 108.7907 108.8151 112.0948 102.3848 106.6091 107.6666 114.6851 110.6571 113.8562 109.8232 129.7924 120.3736 118.3844 122.4763 119.0301 119.0246 121.1294 119.7181 109.7237 122.046 128.2189 122.087 107.3602 130.5479 118.1734 121.226 120.599 119.8714 119.5598 120.5659 120.1103 121.4063 118.4729 120.9186 120.1853 118.8959 120.2979 119.6682 120.0175 117.8109 120.2131 121.9758 121.2304 119.3926 119.3768 120.3631 120.0544 119.5819 125.3705 113.6167 121.0128 119.9817 120.1954 119.8226 119.9256 121.4154 118.6584 119.6398 119.9763 120.3838 120.2859 120.4757 119.2384 113.8812 125.7087 120.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 37 37 38 38 39 39 40 40 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 13 13 7 7 11 11 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 8 8 18 18 8 8 12 12 8 8 27 27 9 9 28 28 10 10 29 29 9 9 30 30 10 10 31 31 11 11 32 32 13 13 33 33 3 3 14 14 4 4 15 15 16 16 35 35 17 17 36 1 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 12 12 21 21 22 22 25 25 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 9 10 2 11 14 25 15 26 21 23 22 24 11 13 11 13 11 13 14 16 14 16 14 16 15 17 15 17 15 17 12 18 12 18 19 27 19 27 21 28 21 28 23 30 23 30 22 29 22 29 24 31 24 31 1 2 1 2 20 32 20 32 20 33 20 33 3 25 3 25 4 26 4 26 25 35 25 35 26 36 26 36 19 34 19 34 18 34 18 34 5 23 5 23 6 24 6 24 5 21 5 21 6 22 6 2.2194 -118.5576 118.8985 178.7454 -1.9842 1.5898 -178.4444 179.942 -0.2396 0.6665 -179.2977 179.0576 -1.5176 -1.6438 177.1432 113.3811 -67.8318 -116.1533 62.6338 -72.2618 103.8991 175.1921 -8.647 46.3051 -137.5339 162.8632 -21.2606 -85.9976 89.8786 44.9028 -139.221 0.5533 179.4177 -178.3664 0.4979 -179.1774 0.3559 -0.5 179.0333 176.6044 -2.7897 0.3082 -179.0859 -176.7781 3.0901 -0.641 179.2272 175.6252 -5.5702 -0.3103 178.4943 -175.9043 5.57 -0.0563 -178.5821 0.886 -179.9276 -177.8887 1.2977 -0.0851 -179.9503 178.5542 -1.311 0.1143 179.9812 -179.4221 0.4448 -179.8666 0.1699 -0.4787 179.5578 179.9915 0.1724 1.1522 -178.667 0.492 -179.7756 -179.3779 0.3545 0.5597 -179.4316 179.0802 -0.911 -0.304 179.9838 179.5587 -0.1535 0.293 -179.9935 -179.574 0.1395 -0.2548 179.7098 179.7127 -0.3227 -0.0242 -179.4826 179.7945 0.3361 179.957 -0.0076 0.2172 -179.7474 179.91 -0.6999 -0.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 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-1132.9046 86.5955 -158.2771 -30.2150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:20,19,18,13,16,17,23,24,14,15,9,10,11,8,25,26,21,22,12,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:40OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1s2s11;s8;s9;s10;s9;s10;s11;s13;s18s19;s3s14;s4s15;s16;s17;s5s21s23;s6s22s24;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337634 0.000000 5.394128 7.378597 0.000000 6.172480 8.264043 6.576899 0.000000 6.315880 7.994877 2.694191 7.840795 0.000000 6.465075 8.213183 7.957201 2.697939 9.710588 0.000000 1.529198 3.615244 5.034659 4.974534 5.764002 5.767101 0.000000 2.386666 3.582156 6.338690 5.566983 6.587714 6.405745 1.533555 0.000000 2.452865 4.517783 3.775205 5.258792 4.236078 6.542329 1.529911 2.579170 0.000000 2.476941 4.557936 5.344549 3.723815 6.550066 4.231978 1.538960 2.526923 2.571678 0.000000 2.345782 2.481162 7.137112 6.809888 7.365404 7.285388 2.409015 1.409196 3.489557 3.469681 0.000000 1.425730 1.243997 6.651009 7.151849 7.223807 7.343492 2.430979 2.367463 3.449296 3.473765 1.485343 0.000000 3.775171 4.862952 7.041371 5.400087 6.993309 6.565805 2.663099 1.406739 3.377724 3.266841 2.443250 3.700558 0.000000 3.094800 5.274897 2.500119 5.225346 3.727204 6.451547 2.535287 3.882884 1.421195 3.018308 4.723010 4.363642 4.700440 0.000000 3.789185 5.922325 5.297903 2.426962 6.443420 3.681992 2.549208 3.318369 3.022726 1.418404 4.533468 4.782404 3.541779 3.287236 0.000000 3.442148 5.063983 4.213862 6.121001 3.718751 7.707022 2.582213 2.943403 1.415035 3.790171 3.778243 4.041408 3.384546 2.444158 4.051391 0.000000 2.788531 4.461127 6.236220 4.222048 7.736413 3.773748 2.572509 3.379102 3.785823 1.414012 3.903285 3.628197 4.220004 4.051831 2.449453 5.060267 0.000000 3.719369 3.170303 8.444057 7.780818 8.416017 8.228212 3.758051 2.465855 4.755749 4.711843 1.409523 2.604518 2.868469 6.060022 5.656823 4.779670 5.060245 0.000000 4.737832 5.238149 8.354865 6.562462 8.080924 7.584374 3.902665 2.421636 4.654566 4.544035 2.787972 4.258378 1.415853 6.029063 4.875554 4.451809 5.293195 2.457701 0.000000 4.721863 4.555998 8.978876 7.659616 8.728799 8.353846 4.331509 2.816655 5.221143 5.139772 2.416313 3.841961 2.471447 6.606753 5.784726 5.048828 5.652426 1.412230 1.420507 0.000000 4.334310 6.339361 1.413587 6.046994 2.443798 7.533403 3.827293 5.020800 2.441900 4.375456 5.846767 5.508591 5.697688 1.400272 4.422457 2.805382 5.432892 7.113792 6.980184 7.599893 0.000000 4.909473 6.950537 6.153455 1.397930 7.548467 2.376220 3.845030 4.532396 4.391341 2.446282 5.665217 5.882977 4.629070 4.443796 1.404740 5.438012 2.824123 6.707972 5.839705 6.770503 5.502680 0.000000 4.607635 6.184065 3.676579 6.841438 2.430878 8.640292 3.877687 4.355578 2.460451 4.954013 5.134650 5.277004 4.689862 2.830946 5.027660 1.413050 6.234935 6.080311 5.691497 6.311655 2.439934 6.341252 0.000000 4.194602 5.765363 6.980006 3.727788 8.683909 2.508964 3.870743 4.589172 4.956188 2.453337 5.186627 5.000221 5.178853 5.041228 2.830851 6.235533 1.414622 6.225392 6.205343 6.670526 6.348009 2.452608 7.343710 0.000000 4.977170 6.753040 2.373707 6.814302 1.394855 8.570500 4.369444 5.226446 2.841259 5.197345 6.033343 5.910563 5.706985 2.457347 5.188687 2.439926 6.397807 7.137255 6.850105 7.487251 1.422903 6.375929 1.405387 7.399638 0.000000 5.068238 6.879585 6.944931 2.443657 8.601107 1.414266 4.359686 5.053491 5.195915 2.822980 5.934813 5.968627 5.342583 5.202154 2.444950 6.388533 2.437657 6.950938 6.436955 7.162606 6.377901 1.420959 7.386673 1.405268 7.389478 0.000000 4.337116 5.764445 6.767794 4.637622 6.713729 6.165176 2.965646 2.184930 3.399425 3.260836 3.442249 4.551422 1.094690 4.578164 3.077899 3.397955 4.378868 3.963086 2.186524 3.463238 5.479495 4.094204 4.555662 5.155801 5.482422 5.030637 0.000000 3.054939 5.293058 2.784124 4.913226 4.615287 5.761773 2.718555 4.226632 2.181934 2.729184 5.000450 4.458980 5.142888 1.096825 3.089411 3.437820 3.467561 6.394595 6.495536 7.029140 2.173900 4.022689 3.927738 4.323328 3.453233 4.556413 5.037530 0.000000 4.194275 6.357978 4.926430 2.636885 5.718893 4.529309 2.768286 3.415512 2.752622 2.197055 4.766622 5.161267 3.402144 3.077499 1.094304 3.490645 3.450736 5.840138 4.766616 5.824798 3.976968 2.153254 4.315053 3.924683 4.526736 3.427741 2.710022 3.206238 0.000000 3.668495 4.925945 5.306546 6.501919 4.592624 8.058506 2.808368 2.558283 2.180537 4.108495 3.290835 3.895589 2.758601 3.440082 4.425318 1.093686 5.337238 4.041869 3.590691 4.151933 3.898978 5.808249 2.164817 6.540533 3.422927 6.732936 2.949448 4.347860 3.891565 0.000000 2.387054 3.631606 6.582652 5.314049 8.063254 4.676404 2.776900 3.492543 4.076530 2.172818 3.610790 3.024504 4.555597 4.390584 3.437896 5.317474 1.092183 4.741245 5.482746 5.566643 5.772374 3.916151 6.520060 2.177123 6.718760 3.427847 4.943920 3.815914 4.355407 5.540652 0.000000 4.221243 3.005313 9.144079 8.757201 9.128449 9.010458 4.582094 3.451957 5.574217 5.546337 2.176779 2.887933 3.962991 6.812683 6.603129 5.605827 5.718766 1.094785 3.461986 2.197827 7.849909 7.625417 6.848649 6.885548 7.880295 7.744592 5.057617 7.103791 6.849191 4.894458 5.219838 0.000000 5.778828 6.328030 9.034892 6.791458 8.605788 7.974707 4.820848 3.415997 5.452329 5.323771 3.883527 5.352791 2.174308 6.799062 5.419270 5.131667 6.110221 3.444049 1.095598 2.178318 7.669542 6.263217 6.255081 6.882222 7.446306 6.942274 2.510831 7.300924 5.202615 4.245227 6.405272 4.363664 0.000000 5.754263 5.317571 10.030584 8.577233 9.652493 9.228904 5.425642 3.911666 6.288700 6.203264 3.416442 4.765023 3.455911 7.683664 6.812380 6.023873 6.651669 2.177831 2.180186 1.095165 8.641701 7.737617 7.224123 7.609136 8.454469 8.096520 4.357743 8.122229 6.838910 5.064204 6.530721 2.540543 2.498602 0.000000 5.488963 6.835173 4.528697 7.662869 2.648420 9.583123 4.770717 4.992820 3.457668 5.908093 5.693085 5.974357 5.141472 3.924382 5.937632 2.191705 7.209202 6.449511 5.949378 6.551395 3.425685 7.246501 1.093585 8.329216 2.155274 8.342824 5.013327 5.021162 5.150169 2.511685 7.477926 7.186371 6.397951 7.357866 0.000000 4.810084 6.068313 7.806861 4.617257 9.632247 2.792962 4.750925 5.411126 5.901403 3.446179 5.804109 5.489154 6.057967 5.944490 3.927974 7.202703 2.180789 6.761702 6.970189 7.289648 7.251212 3.449132 8.325123 1.097151 8.354166 2.176733 6.128478 5.147139 5.021732 7.488288 2.509236 7.296164 7.663039 8.169198 9.320759 0.000000 5.301699 7.327096 0.986703 6.317676 3.679428 7.426521 5.050058 6.472564 4.011749 5.137384 7.244415 6.642512 7.260242 2.606114 5.131607 4.731675 5.849216 8.606893 8.612990 9.210549 2.005751 5.838315 4.431652 6.478892 3.235033 6.476298 7.004199 2.475820 4.943468 5.816358 6.189171 9.285312 9.333876 10.286599 5.365475 7.228918 0.000000 6.864658 8.891676 7.327911 0.993608 8.743002 2.149930 5.769198 6.356988 6.155198 4.404683 7.532509 7.829861 6.205762 6.061025 3.242016 7.078216 4.637165 8.475032 7.303190 8.360944 6.897676 1.958645 7.811628 3.849049 7.736401 2.449591 5.486459 5.632705 3.600231 7.454754 5.711576 9.417690 7.507178 9.246816 8.648231 4.561409 6.978970 0.000000 6.619849 8.380939 2.146140 7.907039 0.993951 9.680306 6.144305 7.136884 4.648086 6.777084 7.923217 7.648450 7.626183 3.845366 6.644526 4.396320 7.876649 9.059138 8.791003 9.442677 2.450014 7.642515 3.244584 8.739190 1.956487 8.635890 7.319905 4.555806 5.993275 5.359763 8.213850 9.760762 9.349391 10.404964 3.610915 9.647900 3.104808 8.753061 0.000000 6.784609 8.352392 8.595103 3.683081 10.457948 0.986644 6.275346 6.901013 7.167221 4.749871 7.634621 7.594502 7.154317 7.069599 4.436836 8.388563 4.013093 8.542448 8.104001 8.749711 8.201727 3.236028 9.370342 2.615586 9.294660 2.005823 6.865938 6.300056 5.366784 8.723758 4.753709 9.239175 8.537646 9.593773 10.336900 2.486732 7.999932 3.109411 10.404478 0.000000 0.2056738 0.1840643 0.1240339 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= 274 274 277 277 277 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14621 LenP2D= 46335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.78D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 276 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1219.86269219292 -1219.87756131003 -0.014869117109 -1220.15168768813 -0.274126378102 -1220.14048967310 0.011198015025 -1220.28612246969 -0.145632796589 -1220.30272676522 -0.016604295524 -1220.30475317379 -0.002026408576 -1220.30537903814 -0.000625864348 -1220.30540889366 -0.000029855521 -1220.30551538259 -0.000106488931 -1220.30551530071 0.000000081878 -1220.30551633015 -0.000001029436 -1220.30551660485 -0.000000274697 -1220.30551665122 -0.000000046371 -1220.30551665754 -0.000000006321 -1220.30551665787 -0.000000000336 -1220.30551665800 -0.000000000128 -1220.30551665799 0.000000000014 -1220.30551666 18 1.216562615820e+03 -7.375418380142e+03 2.676810204825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11930856e-01 -1.13077278e+00 -2.03269549e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 6 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 -0.008449323 -0.036956725 0.039866877 -0.007631280 0.017975322 0.048438576 0.001877906 -0.026996813 0.021752153 -0.009165299 -0.014453444 -0.031534970 -0.032782547 0.001424462 -0.013626262 0.030881515 -0.015480495 0.010234171 -0.003799313 -0.006909382 0.001695591 0.000606468 -0.004766286 -0.022512101 0.016304842 0.007511496 -0.010680696 -0.012347084 0.009276636 0.007455557 0.000829127 0.007568600 -0.000773298 0.008318568 0.006410630 -0.029408239 -0.000706015 -0.006501431 -0.011763826 0.004849389 -0.006303861 0.007115601 -0.005703067 -0.000537957 -0.007190670 -0.005020303 0.004314657 -0.007590722 0.005145441 0.002800133 0.010763969 0.002935762 0.012601179 -0.000250982 0.002296338 0.001562549 -0.006840486 0.003575582 0.010397474 -0.006028426 0.024581715 0.019647850 -0.002613656 -0.014955166 0.023358437 0.012951059 -0.005486527 0.002684809 -0.004722183 0.004844313 -0.000586334 0.004505179 0.018316014 0.017304124 -0.011107877 -0.012845778 0.016990644 0.017212618 0.000756443 -0.006173440 -0.003996237 0.001279056 -0.001533832 0.003922654 -0.002366561 -0.001078111 -0.004833086 0.006208478 0.005257048 -0.000993978 -0.004816531 0.004225175 0.001858100 -0.000926742 0.003472729 0.006834249 0.001694301 0.000622419 -0.005660781 0.001680642 0.005544044 -0.002387305 -0.005072674 -0.000876438 -0.003184905 0.004024296 -0.003585346 0.002372300 -0.019631825 -0.002647833 0.008418325 0.017845174 -0.005705561 -0.009816373 -0.008058296 -0.019913326 0.000037223 0.000912961 -0.019943802 -0.007917142 0.048438576 0.012902791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.35975799744 -1220.35981950423 -0.000061506790 -1220.35981938046 0.000000123773 -1220.35981973636 -0.000000355900 -1220.35981979145 -0.000000055095 -1220.35981980334 -0.000000011882 -1220.35981980440 -0.000000001064 -1220.35981980450 -0.000000000104 -1220.35981980447 0.000000000033 -1220.35981980 9 1.214638883167e+03 -7.317135391292e+03 2.649195547789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818750 -18.812733 -18.800336 -18.796065 -18.792743 -18.758495 -10.026287 -9.994671 -9.981857 -9.977248 -9.976835 -9.973055 -9.940086 -9.934331 -9.931643 -9.931011 -9.929186 -9.928803 -9.928229 -9.924705 -9.924561 -9.918069 -9.914910 -9.912897 -9.911209 -9.910232 -0.998934 -0.998748 -0.994040 -0.969856 -0.966095 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1.198204 1.249453 1.259833 1.267796 1.311038 1.359076 1.393122 1.410955 1.465107 1.472073 1.475784 1.694688 1.707627 1.708456 1.744667 1.751715 1.832837 22.229500 22.354635 22.372389 22.484569 22.536177 22.550427 22.558202 22.568552 22.577811 22.587953 22.640039 22.640930 22.663868 22.695122 22.704347 22.711591 22.738537 22.765582 22.784514 22.803366 41.492785 41.499174 41.520130 41.524571 41.546099 41.582959 29.117330 29.117317 29.115247 29.116895 29.116834 29.116889 15.955532 15.957249 15.955627 15.955281 15.955274 15.955476 15.951309 15.951142 15.955835 15.954548 15.954071 15.954201 15.956079 15.954664 15.954230 15.953129 15.953146 15.954503 15.954239 15.954414 2.472762 2.468870 2.499968 2.674564 2.681801 2.685867 1.599322 1.558694 1.588931 1.712168 1.687324 1.651137 1.720603 1.746948 1.811396 1.827542 1.586753 1.626834 1.619913 1.647191 1.678571 1.742522 1.515971 1.520986 1.554709 1.716991 1.715136 1.604828 1.531889 1.456765 1.478482 1.438797 1.616869 1.365263 1.341191 1.319480 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105.845695 105.845766 105.845000 105.844886 105.844600 105.839292 1.214638883167D+03 PT15904.200S Sat Jun 3 16:54:04 2017 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 O O O O O O C 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 -0.251911 -0.198489 -0.406142 -0.409782 -0.400807 -0.401139 -0.120690 0.305827 0.587437 0.516523 0.020399 0.098954 -0.367911 -0.504655 -0.510015 -0.432455 -0.406995 -0.378687 -0.254708 -0.220037 0.152347 0.131963 -0.343427 -0.309302 0.087457 0.082150 0.251616 0.281066 0.256855 0.261563 0.282608 0.275669 0.238789 0.240741 0.254034 0.256587 0.334520 0.334901 0.332974 0.332175 0.00000 -18.75850 -10.02629 -9.99467 -9.98186 -9.97725 -9.97684 -9.97306 -9.94009 -9.93433 -9.93164 -9.93101 -9.92919 -9.92880 -9.92823 -9.92471 -9.92456 -9.91807 -9.91491 -9.91290 -9.91121 -9.91023 -0.99893 -0.99875 -0.99404 -0.96986 -0.96610 -0.93633 -0.80776 -0.79522 -0.78530 -0.73624 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85910 0.95498 0.93757 1.25393 1.05321 1.07310 0.45528 0.24291 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0.93257 0.08101 0.09212 0.06665 0.51372 0.22937 0.51090 0.23659 0.51005 0.21114 0.51506 0.23401 0.51218 0.21542 0.51092 0.21988 0.51476 0.25022 0.51455 0.24883 0.51091 0.23565 0.51234 0.26256 0.47758 0.14506 0.47237 0.14194 0.47183 0.14181 0.47825 0.14557 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 O O O O O O C 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 -0.261451 -0.203578 -0.489530 -0.434915 -0.424357 -0.483785 -0.083769 0.261772 0.522931 0.462358 0.075007 0.067302 -0.357941 -0.481438 -0.505950 -0.396645 -0.402930 -0.372762 -0.232959 -0.220303 0.165739 0.165831 -0.345073 -0.324002 0.127107 0.116784 0.256912 0.252511 0.278812 0.250937 0.272402 0.269205 0.235024 0.236622 0.253434 0.225100 0.377367 0.385690 0.386361 0.376181 0.00000 1.77248579e+00 -1.10182244e+00 -5.79852508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5052 -2.8006 -1.4738 5.5057 -138.2807 -130.4273 -156.0466 -1.8159 2.1870 -26.7440 3.3042 11.1576 -14.4618 -1.8159 2.1870 -26.7440 161.1203 4.1740 -14.1260 42.3784 -79.4265 70.7295 31.9401 -22.7567 -2.5768 -4.9119 -5221.3759 -4325.0415 -1662.5088 -317.0082 -65.4452 55.1113 -273.4631 -129.9043 -256.0028 -1330.5947 -1115.2416 -1091.1572 -177.6560 -75.9201 -10.1960 0 -1220.3598198 8.876E-9 2.855E-5 2.4565695,8.2953984,-10.7519679,-1.3500475,1.6259724,-19.8835384 C01 [X(C20H14O6)] 1.7724858 -1.1018224 -0.5798525 @ -0.000000037 -0.000045363 -0.000052396 0.000001863 -0.000005354 0.000009383 -0.000059479 -0.000075262 0.000038303 -0.000018901 -0.000002828 -0.000000892 -0.000037754 0.000022562 -0.000005329 -0.000043125 0.000012272 -0.000025309 -0.000018616 0.000040333 0.000073223 0.000009404 -0.000001881 -0.000010728 -0.000003852 -0.000059021 0.000024825 0.000024933 -0.000011384 0.000012426 0.000000039 -0.000007116 0.000003883 0.000028408 0.000024073 -0.000002186 0.000004740 0.000003716 -0.000001197 0.000046956 0.000051304 0.000013590 0.000004406 -0.000010427 -0.000009180 -0.000074281 0.000023217 -0.000035780 -0.000022210 0.000009659 -0.000010479 0.000005404 0.000001385 -0.000000616 0.000002979 0.000000394 0.000002683 0.000006706 -0.000001850 0.000001030 -0.000012249 0.000109883 -0.000084132 -0.000050300 0.000027861 -0.000032293 0.000053932 0.000057163 -0.000005528 -0.000009229 -0.000013684 -0.000026796 0.000036993 -0.000069678 0.000067186 0.000057137 -0.000043873 0.000034374 -0.000001829 -0.000002753 0.000002497 -0.000010616 -0.000004307 -0.000005005 0.000004175 -0.000003064 -0.000007892 0.000009474 -0.000000087 0.000012783 0.000013085 -0.000010144 0.000001211 0.000009965 -0.000002449 0.000003651 0.000002533 0.000000725 -0.000000028 0.000005354 -0.000001772 0.000000532 -0.000008345 0.000000847 0.000002958 0.000002038 -0.000000814 0.000002665 0.000016593 -0.000001565 0.000007754 0.000010470 -0.000010338 -0.000006187 0.000006589 0.000006319 0.000006161 0.000006647 -0.000006701 0.000000837 336.21039999999977 AuxInfo=1/0/N:20,19,18,13,16,17,23,24,14,15,9,10,11,8,25,26,21,22,12,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:40OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1s2s11;s8;s9;s10;s9;s10;s11;s13;s18s19;s3s14;s4s15;s16;s17;s5s21s23;s6s22s24;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000068996 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:20,19,18,13,16,17,23,24,14,15,9,10,11,8,25,26,21,22,12,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:40OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1s2s11;s8;s9;s10;s9;s10;s11;s13;s18s19;s3s14;s4s15;s16;s17;s5s21s23;s6s22s24;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10557.inp" -scrdir="/scratch/" chk=000068996-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 000068996 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 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000047 0.062491 0.018169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.539164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.9411470124 288 680 288 91 91 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 40 40 40 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 0 336.21039999999977 AuxInfo=1/0/N:20,19,18,13,16,17,23,24,14,15,9,10,11,8,25,26,21,22,12,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:40OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1s2s11;s8;s9;s10;s9;s10;s11;s13;s18s19;s3s14;s4s15;s16;s17;s5s21s23;s6s22s24;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337634 0.000000 5.394128 7.378597 0.000000 6.172480 8.264043 6.576898 0.000000 6.315880 7.994876 2.694191 7.840795 0.000000 6.465075 8.213183 7.957201 2.697939 9.710587 0.000000 1.529199 3.615245 5.034659 4.974533 5.764001 5.767101 0.000000 2.386666 3.582155 6.338690 5.566983 6.587714 6.405745 1.533555 0.000000 2.452865 4.517783 3.775205 5.258791 4.236078 6.542328 1.529911 2.579170 0.000000 2.476941 4.557935 5.344549 3.723815 6.550066 4.231978 1.538960 2.526922 2.571678 0.000000 2.345783 2.481163 7.137113 6.809888 7.365404 7.285388 2.409015 1.409196 3.489557 3.469681 0.000000 1.425730 1.243996 6.651009 7.151849 7.223807 7.343492 2.430980 2.367463 3.449297 3.473765 1.485343 0.000000 3.775171 4.862953 7.041371 5.400087 6.993309 6.565805 2.663100 1.406740 3.377725 3.266841 2.443250 3.700559 0.000000 3.094800 5.274897 2.500119 5.225346 3.727204 6.451547 2.535287 3.882883 1.421194 3.018309 4.723009 4.363642 4.700440 0.000000 3.789185 5.922325 5.297903 2.426962 6.443420 3.681992 2.549207 3.318369 3.022726 1.418404 4.533468 4.782404 3.541779 3.287236 0.000000 3.442149 5.063983 4.213863 6.121001 3.718751 7.707023 2.582213 2.943403 1.415036 3.790171 3.778243 4.041409 3.384546 2.444158 4.051391 0.000000 2.788531 4.461127 6.236220 4.222048 7.736413 3.773748 2.572509 3.379101 3.785822 1.414011 3.903285 3.628197 4.220004 4.051831 2.449453 5.060268 0.000000 3.719370 3.170304 8.444058 7.780818 8.416017 8.228212 3.758052 2.465855 4.755750 4.711842 1.409523 2.604519 2.868469 6.060022 5.656823 4.779671 5.060245 0.000000 4.737832 5.238148 8.354865 6.562462 8.080924 7.584373 3.902664 2.421636 4.654567 4.544035 2.787972 4.258379 1.415853 6.029063 4.875553 4.451810 5.293194 2.457701 0.000000 4.721863 4.555998 8.978877 7.659615 8.728799 8.353846 4.331510 2.816655 5.221143 5.139772 2.416313 3.841961 2.471447 6.606753 5.784725 5.048828 5.652425 1.412229 1.420507 0.000000 4.334310 6.339360 1.413588 6.046994 2.443798 7.533403 3.827292 5.020799 2.441900 4.375456 5.846767 5.508590 5.697687 1.400272 4.422456 2.805382 5.432891 7.113792 6.980184 7.599893 0.000000 4.909473 6.950537 6.153455 1.397929 7.548467 2.376220 3.845029 4.532396 4.391340 2.446282 5.665217 5.882978 4.629070 4.443796 1.404740 5.438012 2.824124 6.707972 5.839704 6.770503 5.502680 0.000000 4.607636 6.184065 3.676579 6.841437 2.430878 8.640292 3.877686 4.355578 2.460451 4.954013 5.134650 5.277004 4.689861 2.830946 5.027659 1.413050 6.234935 6.080311 5.691497 6.311655 2.439934 6.341252 0.000000 4.194602 5.765363 6.980006 3.727787 8.683909 2.508964 3.870743 4.589172 4.956188 2.453337 5.186627 5.000222 5.178853 5.041228 2.830850 6.235533 1.414623 6.225393 6.205342 6.670526 6.348008 2.452608 7.343710 0.000000 4.977170 6.753040 2.373707 6.814301 1.394855 8.570500 4.369444 5.226446 2.841258 5.197345 6.033342 5.910564 5.706985 2.457347 5.188686 2.439926 6.397807 7.137255 6.850105 7.487252 1.422903 6.375928 1.405387 7.399638 0.000000 5.068238 6.879585 6.944930 2.443656 8.601107 1.414266 4.359685 5.053490 5.195914 2.822980 5.934812 5.968627 5.342583 5.202154 2.444950 6.388533 2.437657 6.950937 6.436955 7.162606 6.377901 1.420959 7.386672 1.405267 7.389478 0.000000 4.337116 5.764444 6.767794 4.637621 6.713729 6.165176 2.965645 2.184930 3.399425 3.260836 3.442248 4.551422 1.094690 4.578164 3.077899 3.397955 4.378868 3.963085 2.186524 3.463239 5.479494 4.094204 4.555661 5.155801 5.482422 5.030636 0.000000 3.054939 5.293058 2.784125 4.913225 4.615287 5.761772 2.718554 4.226632 2.181933 2.729184 5.000450 4.458980 5.142888 1.096826 3.089411 3.437821 3.467561 6.394595 6.495536 7.029140 2.173900 4.022688 3.927738 4.323328 3.453233 4.556412 5.037530 0.000000 4.194275 6.357978 4.926429 2.636885 5.718893 4.529309 2.768286 3.415512 2.752621 2.197056 4.766623 5.161267 3.402145 3.077499 1.094304 3.490645 3.450736 5.840138 4.766616 5.824799 3.976967 2.153254 4.315053 3.924683 4.526735 3.427741 2.710022 3.206237 0.000000 3.668495 4.925944 5.306545 6.501918 4.592623 8.058506 2.808368 2.558283 2.180537 4.108494 3.290835 3.895590 2.758601 3.440081 4.425317 1.093686 5.337237 4.041870 3.590691 4.151933 3.898977 5.808248 2.164816 6.540533 3.422926 6.732935 2.949448 4.347860 3.891564 0.000000 2.387055 3.631606 6.582652 5.314049 8.063255 4.676404 2.776901 3.492543 4.076530 2.172818 3.610790 3.024505 4.555598 4.390584 3.437896 5.317475 1.092184 4.741246 5.482746 5.566643 5.772375 3.916152 6.520060 2.177124 6.718760 3.427847 4.943920 3.815914 4.355407 5.540652 0.000000 4.221243 3.005313 9.144079 8.757200 9.128449 9.010458 4.582094 3.451957 5.574216 5.546337 2.176778 2.887933 3.962991 6.812682 6.603128 5.605827 5.718765 1.094785 3.461986 2.197827 7.849909 7.625417 6.848648 6.885548 7.880294 7.744592 5.057617 7.103791 6.849191 4.894457 5.219838 0.000000 5.778829 6.328031 9.034892 6.791457 8.605788 7.974707 4.820848 3.415998 5.452330 5.323771 3.883527 5.352792 2.174308 6.799062 5.419270 5.131668 6.110221 3.444049 1.095599 2.178319 7.669542 6.263217 6.255081 6.882222 7.446306 6.942274 2.510831 7.300924 5.202616 4.245228 6.405273 4.363665 0.000000 5.754263 5.317571 10.030584 8.577232 9.652493 9.228904 5.425643 3.911666 6.288700 6.203263 3.416442 4.765023 3.455911 7.683664 6.812379 6.023873 6.651668 2.177831 2.180186 1.095165 8.641700 7.737617 7.224123 7.609135 8.454469 8.096520 4.357743 8.122229 6.838910 5.064204 6.530721 2.540543 2.498602 0.000000 5.488963 6.835173 4.528697 7.662868 2.648420 9.583122 4.770716 4.992819 3.457668 5.908093 5.693084 5.974356 5.141471 3.924382 5.937632 2.191704 7.209201 6.449511 5.949378 6.551395 3.425685 7.246501 1.093585 8.329215 2.155274 8.342823 5.013326 5.021162 5.150168 2.511684 7.477926 7.186370 6.397950 7.357866 0.000000 4.810084 6.068313 7.806860 4.617257 9.632246 2.792962 4.750925 5.411126 5.901403 3.446179 5.804109 5.489155 6.057967 5.944490 3.927974 7.202704 2.180789 6.761702 6.970189 7.289648 7.251212 3.449132 8.325122 1.097151 8.354165 2.176732 6.128478 5.147138 5.021732 7.488288 2.509235 7.296164 7.663040 8.169198 9.320758 0.000000 5.301700 7.327096 0.986702 6.317676 3.679428 7.426521 5.050058 6.472564 4.011749 5.137385 7.244415 6.642513 7.260242 2.606115 5.131608 4.731675 5.849216 8.606894 8.612990 9.210549 2.005751 5.838315 4.431652 6.478893 3.235034 6.476298 7.004199 2.475821 4.943468 5.816358 6.189172 9.285313 9.333877 10.286600 5.365475 7.228918 0.000000 6.864658 8.891675 7.327910 0.993608 8.743002 2.149930 5.769198 6.356987 6.155198 4.404683 7.532509 7.829861 6.205762 6.061025 3.242016 7.078216 4.637165 8.475031 7.303189 8.360944 6.897676 1.958644 7.811628 3.849048 7.736400 2.449591 5.486459 5.632704 3.600231 7.454753 5.711575 9.417689 7.507177 9.246815 8.648230 4.561408 6.978970 0.000000 6.619849 8.380939 2.146139 7.907039 0.993952 9.680306 6.144305 7.136884 4.648086 6.777084 7.923217 7.648450 7.626183 3.845366 6.644526 4.396320 7.876649 9.059138 8.791003 9.442678 2.450014 7.642515 3.244585 8.739190 1.956487 8.635889 7.319905 4.555806 5.993275 5.359763 8.213851 9.760762 9.349392 10.404965 3.610916 9.647899 3.104807 8.753060 0.000000 6.784609 8.352392 8.595103 3.683080 10.457948 0.986644 6.275346 6.901013 7.167221 4.749871 7.634621 7.594502 7.154317 7.069599 4.436836 8.388563 4.013093 8.542448 8.104001 8.749711 8.201727 3.236028 9.370342 2.615586 9.294659 2.005823 6.865938 6.300056 5.366784 8.723757 4.753709 9.239176 8.537646 9.593772 10.336900 2.486733 7.999933 3.109410 10.404478 0.000000 C20H14O6 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 0 336.21039999999977 AuxInfo=1/0/N:20,19,18,13,16,17,23,24,14,15,9,10,11,8,25,26,21,22,12,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:40OO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1s2s11;s8;s9;s10;s9;s10;s11;s13;s18s19;s3s14;s4s15;s16;s17;s5s21s23;s6s22s24;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2056738 0.1840643 0.1240339 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= 17020 NPrTT= 88998 LenC2= 14621 LenP2D= 46335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.78D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 275 276 276 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1219.95547547065 -1219.90902717684 0.046448293818 -1220.18348266132 -0.274455484486 -1220.10932962414 0.074153037184 -1220.32769638832 -0.218366764180 -1220.35625017863 -0.028553790311 -1220.35863294430 -0.002382765671 -1220.35976704626 -0.001134101959 -1220.35981987026 -0.000052824003 -1220.35982308410 -0.000003213837 -1220.35989311763 -0.000070033531 -1220.35990152039 -0.000008402758 -1220.35989971289 0.000001807497 -1220.35990178675 -0.000002073854 -1220.35990187712 -0.000000090372 -1220.35990187970 -0.000000002582 -1220.35990187996 -0.000000000263 -1220.35990187999 -0.000000000030 -1220.35990187998 0.000000000016 -1220.35990188 19 1.214638353156e+03 -7.317134374662e+03 2.649194972613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 750000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 5.41D+02 8.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.30D+02 1.83D+00. 120 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 6.55D-01 6.47D-02. 120 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 6.20D-04 2.27D-03. 109 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.67D-07 3.45D-05. 22 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.89D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 5.16D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 614 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.008 7.893 267.481 13.332 -2.930 206.263 412.568 20.853 505.817 41.803 25.020 464.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7927.500S Sat Jun 3 17:27:49 2017 -18.81875 -18.81274 -18.80034 -18.79607 -18.79274 -18.75849 -10.02629 -9.99468 -9.98187 -9.97726 -9.97684 -9.97306 -9.94009 -9.93434 -9.93165 -9.93102 -9.92919 -9.92882 -9.92823 -9.92472 -9.92457 -9.91807 -9.91492 -9.91291 -9.91121 -9.91024 -0.99894 -0.99875 -0.99404 -0.96986 -0.96610 -0.93633 -0.80776 -0.79522 -0.78530 -0.73624 -0.71266 -0.69808 -0.68935 -0.68554 -0.68433 -0.63840 -0.59369 -0.59205 -0.58607 -0.56847 -0.56297 -0.54464 -0.52316 -0.51403 -0.51051 -0.49388 -0.49029 -0.46563 -0.44950 -0.44451 -0.43602 -0.43299 -0.42818 -0.41049 -0.40363 -0.40069 -0.39673 -0.38866 -0.38592 -0.38399 -0.37938 -0.36803 -0.36405 -0.35156 -0.34611 -0.33903 -0.33814 -0.33025 -0.32818 -0.32392 -0.31879 -0.31858 -0.31304 -0.30761 -0.30358 -0.29714 -0.28873 -0.25485 -0.24929 -0.24595 -0.22910 -0.22709 -0.21812 -0.19713 -0.19404 -0.09076 -0.06444 -0.05003 -0.04424 -0.03417 -0.03204 -0.00128 0.00169 0.00797 0.05197 0.06106 0.06339 0.08141 0.08624 0.08834 0.09605 0.09962 0.10670 0.11190 0.11900 0.12718 0.13037 0.13476 0.13598 0.14704 0.15157 0.15686 0.16200 0.16596 0.17287 0.18123 0.18854 0.19699 0.20037 0.20433 0.21689 0.21914 0.22363 0.23640 0.23852 0.24752 0.25160 0.25663 0.26374 0.26798 0.27852 0.28164 0.29138 0.29755 0.30081 0.30385 0.30442 0.31099 0.31746 0.32532 0.32684 0.33185 0.33931 0.34418 0.34576 0.35359 0.35667 0.36078 0.36697 0.37080 0.37486 0.37586 0.38139 0.38622 0.39237 0.39990 0.40208 0.40586 0.40938 0.41587 0.41894 0.42600 0.42966 0.43907 0.44739 0.45364 0.45677 0.47186 0.47623 0.48145 0.48564 0.49243 0.50789 0.51407 0.51810 0.53205 0.53463 0.54110 0.54527 0.55183 0.56443 0.56873 0.58631 0.59016 0.60374 0.60913 0.61488 0.62679 0.64504 0.64940 0.65639 0.66568 0.66710 0.67146 0.68792 0.69662 0.69750 0.70375 0.72109 0.73447 0.75406 0.75781 0.76581 0.77469 0.78166 0.79335 0.82213 0.83226 0.83754 0.85020 0.85505 0.86344 0.87339 0.88366 0.90178 0.91322 0.92201 0.93177 0.93338 0.93891 0.94119 0.96520 0.97316 0.97988 0.98685 0.99651 1.00917 1.02326 1.04630 1.06290 1.07696 1.08596 1.10046 1.10202 1.11093 1.12646 1.13646 1.14812 1.15873 1.19821 1.24946 1.25985 1.26781 1.31105 1.35907 1.39312 1.41096 1.46511 1.47207 1.47578 1.69468 1.70761 1.70845 1.74465 1.75171 1.83280 22.22949 22.35463 22.37238 22.48457 22.53617 22.55042 22.55819 22.56855 22.57780 22.58794 22.64003 22.64092 22.66386 22.69512 22.70434 22.71158 22.73853 22.76557 22.78451 22.80336 41.49278 41.49917 41.52013 41.52457 41.54610 41.58295 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 O O O O O O C 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 -0.261389 -0.203602 -0.489518 -0.434895 -0.424323 -0.483771 -0.084163 0.261885 0.522795 0.462385 0.074797 0.067403 -0.357880 -0.481271 -0.505795 -0.396529 -0.402959 -0.372700 -0.232982 -0.220313 0.165707 0.165793 -0.345021 -0.323861 0.127006 0.116650 0.256918 0.252487 0.278824 0.250935 0.272409 0.269180 0.235044 0.236629 0.253436 0.225079 0.377373 0.385689 0.386363 0.376186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.261389 -0.203602 -0.112145 -0.049206 -0.037960 -0.107586 -0.084163 0.261885 0.522795 0.462385 0.074797 0.067403 -0.100962 -0.228784 -0.226972 -0.145594 -0.130549 -0.103520 0.002061 0.016316 0.165707 0.165793 -0.091584 -0.098783 0.127006 0.116650 0.00000 1.70891124e+00 -1.18030136e+00 -6.14923538e-01 2.39007758e+02 7.89286003e+00 2.67480632e+02 1.33320239e+01 -2.93044240e+00 2.06263073e+02 -5.1685 0.0006 0.0008 0.0008 0.2126 5.6590 23.5886 35.3185 38.8560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4748 35.2046 38.8467 43.3592 61.4559 65.0015 136.6902 146.3975 148.2956 195.5176 210.4255 219.8803 250.5059 251.6555 261.5471 278.2385 281.1303 287.3535 289.6547 293.8590 306.0578 360.1638 378.5085 417.5754 434.8444 438.8676 444.7949 467.7983 486.5481 500.7019 502.6530 510.9834 551.0785 558.6872 567.6207 577.2444 606.1017 615.5502 628.4842 663.3513 666.4406 698.4080 719.2279 724.0010 750.0533 754.3112 763.4972 774.1765 787.9409 799.9080 820.1881 835.3976 852.5811 862.9906 871.8790 893.6936 902.2998 934.6306 946.6713 966.4076 973.2760 976.7279 1001.8642 1002.2928 1031.1819 1070.6667 1077.3718 1094.3207 1131.6591 1140.1926 1143.7143 1171.3420 1173.0736 1180.6156 1184.7365 1194.2016 1226.4650 1238.4064 1244.0974 1270.9570 1279.9793 1283.6153 1310.4520 1335.0832 1394.8519 1402.3925 1408.7324 1436.9877 1449.9010 1458.1876 1460.3211 1502.5682 1520.4547 1603.2706 1608.1254 1613.5977 1616.7894 1624.9536 1629.1867 1693.0606 3125.5585 3128.8828 3135.1756 3147.6975 3154.9664 3158.1540 3159.4321 3171.2030 3176.7195 3183.3006 3520.4173 3525.6650 3622.8722 3623.2951 5.2062 5.4254 7.4404 6.7119 7.1518 6.2947 5.5160 6.1775 6.6236 6.8377 5.6763 5.6883 5.3625 6.0611 5.0087 4.8308 4.4793 1.2406 1.8318 2.3295 7.8517 6.8661 6.2304 3.3402 3.9595 3.5919 3.2010 4.5226 1.1138 1.6957 1.8444 7.2670 7.4214 5.9357 6.6656 6.4074 6.6678 5.5892 5.4719 6.0143 5.0143 6.7399 4.0791 4.0325 3.2420 5.8238 4.4083 6.1409 1.7565 1.4526 1.8069 2.6026 4.5307 3.3010 2.3028 1.5504 1.5269 1.3524 1.3831 2.2322 1.8453 4.1743 1.8716 2.3811 2.3694 2.3271 2.3757 2.1169 1.6375 1.4246 1.2080 1.3707 1.1762 1.5465 1.4700 2.3781 2.9957 2.6079 2.8139 2.6526 1.5213 2.0899 1.5770 1.8632 6.0671 8.3781 3.7651 5.0076 2.5193 3.0610 2.5372 3.3383 3.1828 7.3829 7.2451 6.6636 7.1905 7.1220 6.6837 12.9693 1.0905 1.0917 1.0861 1.0898 1.0883 1.0941 1.0930 1.1004 1.0963 1.0936 1.0648 1.0649 1.0666 1.0666 0.0017 0.0040 0.0066 0.0074 0.0159 0.0157 0.0607 0.0780 0.0858 0.1540 0.1481 0.1620 0.1983 0.2262 0.2019 0.2203 0.2086 0.0604 0.0906 0.1185 0.4333 0.5248 0.5259 0.3432 0.4411 0.4076 0.3731 0.5831 0.1554 0.2505 0.2746 1.1179 1.3279 1.0916 1.2653 1.2579 1.4432 1.2478 1.2734 1.5593 1.3122 1.9370 1.2432 1.2454 1.0746 1.9523 1.5140 2.1685 0.6425 0.5476 0.7162 1.0702 1.9404 1.4485 1.0314 0.7296 0.7324 0.6960 0.7303 1.2283 1.0299 2.3463 1.1068 1.4094 1.4844 1.5717 1.6247 1.4936 1.2356 1.0912 0.9310 1.1081 0.9536 1.2700 1.2157 1.9982 2.6549 2.3565 2.5661 2.5246 1.4685 2.0288 1.5956 1.9567 6.9548 9.7081 4.4023 6.0924 3.1203 3.8348 3.1879 4.4406 4.3351 11.1813 11.0391 10.2223 11.0743 11.0798 10.4522 21.9034 6.2766 6.2970 6.2897 6.3619 6.3827 6.4294 6.4282 6.5201 6.5184 6.5292 7.7753 7.7987 8.2482 8.2501 1.5519 2.1619 0.3444 0.0813 3.4400 1.8307 0.7548 1.1194 0.8508 2.2997 2.0440 3.1582 3.5558 1.9515 15.0243 5.1821 17.7138 180.6580 83.0003 35.5466 3.0215 1.4281 1.4597 0.9468 17.2307 25.4466 4.2712 7.5393 119.0775 78.9949 48.8362 8.7788 8.4043 9.9067 12.1626 10.9879 6.9072 34.2423 7.9344 5.1080 30.9003 2.2565 0.2519 7.7204 56.6079 38.5540 9.2529 11.7672 40.6231 46.9631 68.4555 7.6612 121.7558 7.1622 20.4750 20.6112 16.9560 0.3026 6.4292 29.3526 13.9957 22.6528 36.2872 60.9957 57.7215 160.2900 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