Gaussian 09 GINC-KIMIK2033 CBGUSER 000288580 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,19,22,17,20,21,18,7,11,15,16,8,12,6,9,10,13,14,5,4,1,2,3/E:(1,2)(6,7)(11,12)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:36O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s8;s1s6s9;s8;s5s11;s2s4;s3s4;s13;s14s15;s11;s12;s17;s15;s16;s18s19;s20;s21s23;s6;s7;s7;s5;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11010.inp" -scrdir="/scratch/" chk=000288580.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288580 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 10 13 14 6 13 14 9 12 28 7 10 25 8 26 27 9 11 10 12 17 18 15 16 16 20 21 19 29 22 30 22 31 23 32 24 33 34 24 35 36 1.2018 1.2016 1.2011 1.4665 1.4487 1.4456 1.3955 1.3982 1.0016 1.564 1.5743 1.1268 1.4861 1.1106 1.104 1.4078 1.4195 1.4635 1.4492 1.414 1.4176 1.4996 1.5027 1.4228 1.3782 1.378 1.3774 1.0883 1.3769 1.0852 1.4277 1.0883 1.4156 1.0909 1.4157 1.091 1.0905 1.3899 1.0914 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 9 9 12 4 4 4 7 7 10 6 6 6 8 8 26 7 7 9 5 5 8 1 1 6 8 8 12 5 5 11 2 2 4 3 3 4 13 13 16 14 14 15 11 11 19 12 12 22 17 17 22 15 15 23 16 16 24 18 18 19 20 20 24 21 21 23 4 4 4 5 5 5 6 6 6 6 6 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 13 14 14 12 28 28 7 10 25 10 25 25 8 26 27 26 27 27 9 11 11 8 10 10 6 9 9 12 17 17 11 18 18 4 15 15 4 16 16 16 20 20 15 21 21 19 29 29 22 30 30 22 31 31 23 32 32 24 33 33 19 34 34 24 35 35 23 36 36 122.0289 125.3422 112.4148 106.9389 125.4698 127.5745 113.4074 111.406 108.1644 106.8993 109.6667 107.1154 103.5626 111.567 111.4119 110.7607 113.1447 106.5101 112.1015 140.2886 107.6034 110.2777 137.4778 112.2428 125.7782 130.0121 104.1908 105.9821 134.9861 119.0314 109.1969 129.4715 121.3312 123.7661 131.4329 104.7876 124.8199 130.576 104.5908 108.9853 129.7518 121.2626 109.2195 129.568 121.2119 118.9232 119.3355 121.7412 117.4291 120.5612 122.0096 121.4145 120.4065 118.1789 117.6562 121.4663 120.8773 117.6795 121.4451 120.8753 121.8704 120.034 118.0956 121.0903 118.8801 120.0295 121.0995 118.8771 120.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 14 14 14 6 6 14 14 6 6 13 13 12 12 28 28 9 9 28 28 4 4 4 10 10 10 25 25 25 4 4 7 7 25 25 6 6 26 26 27 27 7 7 11 11 7 7 9 9 5 5 8 8 8 8 17 17 8 8 12 12 5 5 11 11 2 2 4 4 3 3 4 4 13 13 20 20 13 13 16 16 14 14 15 15 11 11 29 29 12 12 30 30 17 17 31 31 15 15 32 32 16 16 33 33 20 20 35 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 6 6 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 10 25 7 10 25 2 15 2 15 3 16 3 16 8 10 8 10 11 18 11 18 8 26 27 8 26 27 8 26 27 1 9 1 9 1 9 9 11 9 11 9 11 5 10 5 10 12 17 12 17 1 6 1 6 5 18 5 18 19 29 19 29 22 30 22 30 16 20 16 20 15 21 15 21 14 21 14 21 23 32 23 32 24 33 24 33 22 31 22 31 19 34 19 34 18 34 18 34 24 35 24 35 23 36 23 36 21 36 21 36 128.3915 -110.9494 6.5217 -57.3358 63.3233 -179.2057 -5.808 175.3881 179.2438 0.4399 5.9987 -175.2107 -179.2523 -0.4616 -0.1008 -179.5735 178.4985 -0.9742 -0.1032 -179.8612 -178.6639 1.5781 132.8742 13.7021 -105.1945 9.7012 -109.471 131.6325 -106.0977 134.7301 15.8336 47.5837 -133.8678 171.99 -9.4615 -70.5203 108.0282 -6.618 174.4712 113.107 -65.8038 -127.3839 53.7053 -179.0022 0.6128 0.2678 179.8827 178.6239 -1.137 -0.3173 179.9217 3.5975 -174.865 -175.8681 5.6694 0.263 -179.9558 -179.9304 -0.1492 179.8671 -0.0516 0.1299 -179.7887 179.8221 -0.2835 0.0898 179.9841 -178.9074 1.3279 -0.2337 -179.9984 178.9898 -1.2816 0.297 -179.9744 -0.0396 -179.795 179.7488 -0.0066 179.7596 -0.1046 0.0199 -179.8443 -179.7119 0.1496 -0.0116 179.85 -0.0585 -179.9652 179.8581 -0.0486 -0.0148 179.9326 -179.9075 0.0399 -0.0007 -179.9491 179.908 -0.0404 -0.0153 -179.9038 179.8497 -0.0387 0.0161 179.905 -179.8463 0.0426 -0.0027 -179.8903 179.8845 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11821 LenP2D= 37925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.88D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00691 0.00776 0.00953 0.01123 0.01299 0.01346 0.01405 0.01610 0.01640 0.01672 0.01695 0.01721 0.01778 0.01824 0.01935 0.01990 0.01997 0.02048 0.02064 0.02070 0.02128 0.02134 0.02168 0.02205 0.02225 0.02234 0.03699 0.03933 0.03997 0.04335 0.05147 0.05959 0.06553 0.07945 0.08834 0.14876 0.15289 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16026 0.21446 0.22000 0.22010 0.22575 0.22665 0.23228 0.24094 0.24222 0.24540 0.24570 0.24675 0.24950 0.24994 0.25001 0.25082 0.25366 0.25603 0.26072 0.30931 0.31044 0.31733 0.32249 0.32542 0.33175 0.33668 0.34497 0.34655 0.34675 0.34705 0.34716 0.34767 0.35015 0.35044 0.35399 0.35604 0.35983 0.37579 0.38762 0.39332 0.40176 0.40794 0.40834 0.41610 0.42135 0.42758 0.44812 0.45366 0.46041 0.47444 0.47811 0.47985 0.49013 0.51529 0.81340 1.03941 1.04328 RFO step: Lambda=-3.87534141D-07. 1 2 3 0.00127777 0.00000110 0.00000000 0.00000076 0.00000047 0.00000047 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.38168 2.37121 2.37360 2.75442 2.70262 2.69413 2.63399 2.64864 1.92347 2.96898 2.97912 2.09451 2.85326 2.08939 2.08720 2.64577 2.71630 2.74401 2.74807 2.68749 2.67014 2.82773 2.83027 2.67724 2.65048 2.65014 2.65523 2.06976 2.66087 2.06948 2.70066 2.06956 2.68223 2.06808 2.68231 2.06817 2.07045 2.67962 2.06967 2.06969 2.15054 2.17484 1.95401 1.88094 2.19263 2.20961 2.02096 1.96424 1.83584 1.86213 1.91272 1.86203 1.78635 1.91875 1.94923 1.93694 1.98994 1.88186 1.94915 2.45934 1.87306 1.92768 2.38400 1.97123 2.18729 2.27894 1.81651 1.85178 2.35256 2.07882 1.89127 2.26585 2.12606 2.17669 2.26491 1.84155 2.17963 2.26190 1.84159 1.89293 2.27009 2.12017 1.89459 2.26926 2.11933 2.07574 2.10222 2.10522 2.05107 2.12194 2.11017 2.11266 2.09172 2.07880 2.05127 2.10846 2.12345 2.05167 2.10819 2.12332 2.12201 2.08187 2.07931 2.11186 2.08849 2.08284 2.11207 2.08839 2.08273 2.12127 -2.01354 0.00709 -1.12145 1.02693 3.04755 -0.08400 3.06551 -3.13588 0.01363 0.08837 -3.06518 3.13877 -0.01478 -0.00752 -3.12120 3.13153 0.01785 0.00384 -3.13896 -3.13517 0.00521 2.45671 0.39744 -1.69071 0.25555 -1.80372 2.39132 -1.75411 2.46980 0.38165 0.69416 -2.47670 2.92899 -0.24186 -1.31066 1.80167 -0.18562 3.02891 1.86068 -1.20798 -2.29347 0.92106 -3.08529 0.03547 0.00815 3.12891 3.06511 -0.06852 -0.00549 -3.13912 0.07297 -3.03719 -3.04022 0.13281 0.00104 -3.13946 3.13616 -0.00433 3.13634 -0.00438 0.00350 -3.13722 -3.13784 0.00131 0.00240 3.14155 -3.13990 0.00259 -0.00677 3.13572 3.13885 -0.00472 0.00999 -3.13359 -0.00198 3.14139 3.13881 -0.00100 3.14077 0.00175 0.00018 -3.13884 -3.13831 -0.00066 0.00108 3.13873 -0.00096 -3.14137 3.13976 -0.00065 0.00026 3.14039 -3.13891 0.00122 -0.00100 -3.14112 3.13942 -0.00070 0.00052 -3.13930 3.13951 -0.00031 -0.00038 3.13894 -3.13800 0.00133 -0.00042 -3.13975 3.13941 0.00007 0.00021 0.00016 0.00008 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00006 0.00005 0.00000 -0.00005 0.00003 -0.00008 0.00010 0.00000 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00007 0.00006 0.00006 0.00006 0.00001 0.00006 0.00003 0.00002 0.00001 0.00003 0.00000 0.00004 0.00000 0.00001 0.00006 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 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0.00017 0.00059 0.00057 -0.00010 -0.00012 0.00038 0.00022 -0.00012 -0.00029 0.00071 0.00106 -0.00085 -0.00050 0.00002 0.00019 -0.00015 0.00002 0.00062 0.00047 0.00030 0.00015 -0.00054 -0.00023 -0.00015 0.00016 -0.00026 -0.00001 -0.00007 0.00017 -0.00002 -0.00006 0.00001 -0.00004 0.00000 -0.00005 0.00017 0.00011 0.00007 0.00012 0.00012 0.00017 0.00008 0.00017 -0.00023 -0.00014 0.00000 0.00008 -0.00025 -0.00018 -0.00001 -0.00008 -0.00010 -0.00017 0.00014 0.00008 0.00002 0.00005 0.00005 0.00003 0.00002 0.00005 0.00012 -0.00007 0.00031 0.00010 0.00002 -0.00013 0.00009 -0.00020 0.00020 0.00001 -0.00013 0.00012 0.00005 0.00005 0.00008 -0.00017 0.00009 0.00010 0.00011 0.00005 0.00010 0.00009 0.00010 0.00004 0.00012 0.00002 0.00012 0.00002 0.00004 0.00011 0.00002 0.00002 -0.00027 0.00020 0.00003 0.00011 -0.00004 -0.00007 0.00022 -0.00039 0.00012 -0.00006 0.00017 -0.00007 -0.00003 0.00022 -0.00027 0.00047 -0.00040 0.00003 0.00002 -0.00008 0.00009 -0.00010 -0.00002 0.00011 0.00001 0.00014 -0.00026 -0.00004 0.00004 0.00001 -0.00005 0.00000 0.00005 0.00008 -0.00004 -0.00005 0.00007 0.00001 -0.00008 0.00002 -0.00008 0.00005 0.00007 -0.00010 0.00004 -0.00002 -0.00005 0.00007 0.00001 -0.00008 0.00007 0.00000 0.00012 -0.00013 -0.00003 0.00016 -0.00013 -0.00003 0.00016 -0.00013 -0.00005 0.00013 -0.00008 -0.00002 -0.00018 0.00020 -0.00002 -0.00018 0.00020 0.00145 0.00122 0.00101 0.00078 0.00055 0.00034 -0.00117 0.00093 -0.00060 0.00151 -0.00002 -0.00048 -0.00064 -0.00110 -0.00003 0.00022 0.00006 0.00032 0.00052 0.00001 0.00042 -0.00009 0.00011 -0.00051 -0.00052 0.00052 -0.00010 -0.00011 0.00055 -0.00007 -0.00008 0.00254 -0.00110 0.00250 -0.00113 0.00264 -0.00099 0.00032 -0.00044 0.00076 0.00001 0.00087 0.00011 -0.00097 -0.00116 -0.00047 -0.00066 0.00150 0.00103 0.00077 0.00029 -0.00277 0.00114 -0.00251 0.00140 -0.00080 -0.00034 -0.00041 0.00005 0.00049 0.00044 -0.00003 -0.00009 0.00055 0.00030 -0.00002 -0.00027 0.00092 0.00127 -0.00133 -0.00098 -0.00028 -0.00003 0.00021 0.00046 0.00070 0.00047 0.00038 0.00015 -0.00057 -0.00022 -0.00018 0.00018 -0.00032 -0.00010 -0.00004 0.00019 -0.00001 -0.00007 0.00004 -0.00001 -0.00003 -0.00011 0.00022 0.00014 0.00005 0.00012 0.00010 0.00018 0.00011 0.00022 -0.00025 -0.00014 -0.00003 0.00005 -0.00027 -0.00019 0.00000 -0.00008 -0.00011 -0.00020 2.38182 2.37129 2.37362 2.75447 2.70267 2.69416 2.63401 2.64869 1.92360 2.96891 2.97943 2.09461 2.85328 2.08926 2.08729 2.64557 2.71649 2.74401 2.74794 2.68762 2.67019 2.82778 2.83035 2.67708 2.65057 2.65024 2.65534 2.06981 2.66098 2.06957 2.70076 2.06960 2.68235 2.06810 2.68243 2.06819 2.07049 2.67974 2.06969 2.06971 2.15027 2.17504 1.95403 1.88105 2.19260 2.20954 2.02118 1.96385 1.83596 1.86207 1.91289 1.86197 1.78631 1.91898 1.94896 1.93740 1.98954 1.88189 1.94917 2.45926 1.87316 1.92758 2.38398 1.97134 2.18730 2.27908 1.81625 1.85174 2.35260 2.07883 1.89122 2.26585 2.12612 2.17677 2.26487 1.84149 2.17970 2.26190 1.84151 1.89295 2.27001 2.12023 1.89466 2.26916 2.11937 2.07572 2.10217 2.10529 2.05108 2.12186 2.11024 2.11266 2.09184 2.07868 2.05125 2.10862 2.12332 2.05164 2.10835 2.12319 2.12195 2.08201 2.07923 2.11184 2.08830 2.08304 2.11205 2.08821 2.08293 2.12272 -2.01232 0.00809 -1.12067 1.02748 3.04789 -0.08517 3.06644 -3.13648 0.01514 0.08835 -3.06566 3.13813 -0.01588 -0.00756 -3.12098 3.13159 0.01817 0.00437 -3.13895 -3.13475 0.00513 2.45682 0.39693 -1.69123 0.25607 -1.80382 2.39120 -1.75357 2.46973 0.38157 0.69669 -2.47780 2.93150 -0.24299 -1.30802 1.80068 -0.18531 3.02846 1.86144 -1.20797 -2.29260 0.92117 -3.08626 0.03431 0.00768 3.12825 3.06661 -0.06750 -0.00472 -3.13883 0.07020 -3.03605 -3.04272 0.13421 0.00024 -3.13980 3.13575 -0.00428 3.13683 -0.00395 0.00347 -3.13731 -3.13729 0.00161 0.00238 3.14128 -3.13898 0.00386 -0.00811 3.13474 3.13857 -0.00475 0.01020 -3.13312 -0.00128 -3.14132 3.13919 -0.00085 3.14020 0.00153 0.00000 -3.13867 -3.13863 -0.00075 0.00104 3.13892 -0.00097 -3.14144 3.13980 -0.00066 0.00023 3.14028 -3.13869 0.00136 -0.00095 -3.14100 3.13953 -0.00053 0.00062 -3.13908 3.13926 -0.00044 -0.00042 3.13899 -3.13827 0.00114 -0.00042 -3.13983 3.13929 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000030 0.006261 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.701567e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 10 13 14 6 13 14 9 12 28 7 10 25 8 26 27 9 11 10 12 17 18 15 16 16 20 21 19 29 22 30 22 31 23 32 24 33 34 24 35 36 1.2603 1.2548 1.2561 1.4576 1.4302 1.4257 1.3938 1.4016 1.0179 1.5711 1.5765 1.1084 1.5099 1.1057 1.1045 1.4001 1.4374 1.4521 1.4542 1.4222 1.413 1.4964 1.4977 1.4167 1.4026 1.4024 1.4051 1.0953 1.4081 1.0951 1.4291 1.0952 1.4194 1.0944 1.4194 1.0944 1.0956 1.418 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 6 6 13 9 9 12 4 4 4 7 7 10 6 6 6 8 8 26 7 7 9 5 5 8 1 1 6 8 8 12 5 5 11 2 2 4 3 3 4 13 13 16 14 14 15 11 11 19 12 12 22 17 17 22 15 15 23 16 16 24 18 18 19 20 20 24 21 21 23 4 4 4 5 5 5 6 6 6 6 6 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 13 14 14 12 28 28 7 10 25 10 25 25 8 26 27 26 27 27 9 11 11 8 10 10 6 9 9 12 17 17 11 18 18 4 15 15 4 16 16 16 20 20 15 21 21 19 29 29 22 30 30 22 31 31 23 32 32 24 33 33 19 34 34 24 35 35 23 36 36 123.2168 124.6094 111.9563 107.7698 125.6285 126.6014 115.7923 112.5429 105.1859 106.6924 109.5906 106.6867 102.3501 109.9365 111.6824 110.9782 114.015 107.8224 111.6782 140.9096 107.3186 110.4482 136.5931 112.9431 125.3225 130.5737 104.0783 106.0993 134.7917 119.1076 108.362 129.8235 121.8144 124.7152 129.77 105.5129 124.8833 129.5971 105.5154 108.4566 130.0664 121.477 108.5521 130.0191 121.4288 118.9313 120.4484 120.6204 117.5178 121.5781 120.904 121.0465 119.8467 119.1067 117.5293 120.8058 121.6647 117.5518 120.7905 121.6573 121.5819 119.2826 119.1354 121.0005 119.6614 119.338 121.0125 119.6558 119.3316 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 14 14 14 6 6 14 14 6 6 13 13 12 12 28 28 9 9 28 28 4 4 4 10 10 10 25 25 25 4 4 7 7 25 25 6 6 26 26 27 27 7 7 11 11 7 7 9 9 5 5 8 8 8 8 17 17 8 8 12 12 5 5 11 11 2 2 4 4 3 3 4 4 13 13 20 20 13 13 16 16 14 14 15 15 11 11 29 29 12 12 30 30 17 17 31 31 15 15 32 32 16 16 33 33 20 20 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 6 6 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 10 25 7 10 25 2 15 2 15 3 16 3 16 8 10 8 10 11 18 11 18 8 26 27 8 26 27 8 26 27 1 9 1 9 1 9 9 11 9 11 9 11 5 10 5 10 12 17 12 17 1 6 1 6 5 18 5 18 19 29 19 29 22 30 22 30 16 20 16 20 15 21 15 21 14 21 14 21 23 32 23 32 24 33 24 33 22 31 22 31 19 34 19 34 18 34 18 34 24 35 24 35 23 36 23 36 21 36 21 121.5399 -115.3672 0.406 -64.2544 58.8385 174.6117 -4.8128 175.6407 -179.6728 0.7807 5.063 -175.622 179.8381 -0.847 -0.4309 -178.8314 179.4232 1.0227 0.2203 -179.8492 -179.632 0.2985 140.7589 22.7716 -96.8707 14.6418 -103.3455 137.0123 -100.5034 141.5093 21.8671 39.7722 -141.9045 167.8189 -13.8578 -75.0951 103.2281 -10.6354 173.5435 106.609 -69.212 -131.4064 52.7726 -176.7743 2.0322 0.4669 179.2734 175.6178 -3.926 -0.3145 -179.8584 4.1809 -174.018 -174.1916 7.6095 0.0595 -179.8777 179.689 -0.2482 179.6988 -0.2512 0.2003 -179.7496 -179.7852 0.0752 0.1373 179.9976 -179.903 0.1484 -0.388 179.6634 179.8431 -0.2705 0.5724 -179.5412 -0.1134 -180.0114 179.8404 -0.0576 179.953 0.1004 0.0102 -179.8424 -179.8118 -0.0377 0.0619 179.8361 -0.0548 -179.9871 179.8951 -0.0372 0.0149 179.9309 -179.8464 0.0696 -0.057 -179.9732 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 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0.82443 0.72626 0.98340 1.12679 1.02668 0.15247 0.38758 0.20117 1.17434 0.81406 0.72615 0.63777 0.78883 0.91334 0.89536 0.00819 0.14437 0.07529 1.17420 0.81417 0.71945 0.68162 0.86283 0.92224 0.91305 0.10244 0.18589 0.18338 1.17430 0.81379 0.75216 0.40512 0.91359 0.80899 0.89139 -0.12477 0.15494 0.02887 1.17429 0.81392 0.75272 0.35988 0.86308 0.86970 0.87686 0.04099 0.17872 0.09818 1.17452 0.81374 0.79061 0.25822 0.89418 0.74396 0.87353 0.12889 0.14934 0.06954 1.17425 0.81380 0.74866 0.44338 0.90873 0.84402 0.89498 -0.07305 0.15866 -0.07616 1.17436 0.81389 0.76181 0.32490 0.90443 0.81091 0.86500 -0.07039 0.15913 0.01764 1.17449 0.81385 0.79426 0.20997 0.88414 0.86826 0.75998 0.17549 0.08517 0.13891 1.17448 0.81380 0.79245 0.21542 0.92973 0.83082 0.75410 0.10150 0.12670 0.14900 1.17430 0.81374 0.75108 0.49197 0.93507 0.88873 0.80734 -0.08296 -0.12251 0.16765 1.17430 0.81374 0.75143 0.49352 0.90150 0.91851 0.81008 -0.05029 -0.14879 0.16361 1.17434 0.81399 0.75196 0.54009 0.92104 0.79553 0.91795 0.09658 0.20851 0.18318 1.17430 0.81411 0.74758 0.52058 0.89922 0.82355 0.92840 0.07549 0.21354 0.17431 1.17436 0.81413 0.75269 0.51734 0.91773 0.80844 0.90047 0.04906 0.23201 0.08490 1.17436 0.81399 0.75497 0.55278 0.92943 0.92528 0.77151 0.05409 0.17910 0.20834 1.17436 0.81400 0.75466 0.55134 0.92592 0.92787 0.77293 0.07287 0.16434 0.20564 1.17439 0.81413 0.75651 0.52040 0.93114 0.79186 0.89298 0.13911 0.18892 -0.00443 1.17440 0.81413 0.75900 0.51300 0.95047 0.89260 0.76978 0.15799 -0.01078 0.19479 1.17441 0.81413 0.75911 0.51293 0.92465 0.91498 0.77286 0.03027 0.09926 0.21188 0.49732 0.22640 0.50553 0.22331 0.51193 0.24705 0.49568 0.18562 0.51839 0.23728 0.51890 0.23705 0.51892 0.25172 0.51302 0.21751 0.51300 0.21761 0.51799 0.25225 0.51632 0.24295 0.51633 0.24302 0.1289 -2.2321 0.7289 2.3517 -95.9260 -143.8396 -132.3806 11.2642 -3.7639 -1.4646 28.1227 -19.7908 -8.3319 11.2642 -3.7639 -1.4646 -91.6329 -6.6532 -4.1827 -12.2380 -53.2149 -45.0498 47.7873 -3.8660 -4.7073 -27.6681 -9102.2690 -1224.8804 -792.8100 -69.5889 -134.3148 53.2154 28.8968 -78.8456 -1.0837 -2000.5380 -1901.7491 -355.3109 -42.0877 53.5974 -11.1935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,22,17,20,21,18,7,11,15,16,8,12,6,9,10,13,14,5,4,1,2,3/E:(1,2)(6,7)(11,12)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:36O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s8;s1s6s9;s8;s5s11;s2s4;s3s4;s13;s14s15;s11;s12;s17;s15;s16;s18s19;s20;s21s23;s6;s7;s7;s5;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261731 0.000000 3.602708 4.708230 0.000000 2.990670 2.379889 2.378753 0.000000 3.285180 6.555552 4.829770 4.960892 0.000000 2.524143 2.950742 2.978328 1.457577 3.779022 0.000000 3.734385 4.108398 3.274898 2.566274 3.648344 1.571118 0.000000 3.601878 5.260544 3.857710 3.645298 2.294906 2.400606 1.509881 0.000000 2.465279 5.220914 3.791460 3.601800 1.393849 2.389030 2.408677 1.400080 0.000000 1.260333 4.062460 3.202762 2.524223 2.644256 1.576484 2.525188 2.377756 1.452066 0.000000 4.739758 6.659439 4.959593 5.064499 2.315901 3.835651 2.777560 1.437402 2.285721 3.615526 0.000000 4.562240 7.326872 5.451106 5.704687 1.401603 4.460853 3.819243 2.310877 2.258268 3.703330 1.454215 0.000000 3.819060 1.254790 3.567945 1.430167 6.188979 2.540435 3.709031 4.892424 4.830734 3.625011 6.322497 6.980378 0.000000 3.457452 3.565192 1.256052 1.425674 5.327984 2.552964 3.262505 4.180628 4.102292 3.158397 5.478266 6.052770 2.366992 0.000000 4.647917 2.493171 3.591359 2.330075 7.186607 3.739395 4.777509 5.963255 5.869924 4.640649 7.368838 8.005172 1.496373 2.366537 0.000000 4.475948 3.588536 2.493775 2.327668 6.761392 3.744178 4.577704 5.629562 5.528363 4.432093 6.952232 7.539762 2.364018 1.497713 1.416737 0.000000 6.132313 7.618097 5.916652 6.098304 3.648929 4.942574 3.612335 2.639905 3.696035 4.969007 1.422161 2.479793 7.313685 6.471399 8.335617 7.907341 0.000000 5.830394 8.724870 6.702895 7.110240 2.549047 5.872101 5.154988 3.662415 3.644677 5.071511 2.505530 1.412979 8.393236 7.397104 9.403645 8.889114 2.891215 0.000000 7.103073 8.950552 7.063313 7.406725 4.192116 6.220179 4.973786 3.842168 4.642621 6.031648 2.435192 2.809590 8.651517 7.721050 9.666875 9.182833 1.405086 2.476459 0.000000 5.850049 3.203724 4.881718 3.707735 8.548927 5.075123 6.117089 7.341994 7.238257 5.964590 8.751959 9.394660 2.628343 3.706436 1.402571 2.459568 9.694190 10.796137 11.039545 0.000000 5.571407 4.879280 3.201864 3.704657 7.812414 5.082440 5.798091 6.785433 6.669512 5.633345 8.029284 8.576526 3.703673 2.628901 2.458833 1.402393 8.935017 9.870571 10.164804 2.880359 0.000000 6.973222 9.434117 7.399857 7.837320 3.764996 6.604564 5.602762 4.232998 4.618987 6.070498 2.830193 2.411981 9.120408 8.119048 10.137194 9.613996 2.467368 1.408074 1.429127 11.531540 10.581687 0.000000 6.722310 4.591725 5.268561 4.686103 9.406092 6.126438 7.076647 8.264225 8.145219 6.902950 9.634536 10.250776 3.861300 4.275538 2.412907 2.798822 10.555014 11.624378 11.876041 1.419376 2.469711 12.357466 0.000000 6.604772 5.267888 4.590419 4.684820 9.085248 6.129348 6.943064 8.026531 7.902522 6.764547 9.319460 9.891367 4.273290 3.862491 2.798125 2.413076 10.219760 11.211963 11.485060 2.469530 1.419416 11.931669 1.417996 0.000000 2.916403 2.433178 4.022460 2.049241 4.280811 1.108366 2.205594 2.993441 2.974654 2.171917 4.344368 4.957801 2.534561 3.400274 3.968531 4.338480 5.394358 6.336206 6.659001 5.158526 5.732399 7.054196 6.373582 6.610484 0.000000 4.249711 4.496147 2.690192 2.637343 4.224290 2.208059 1.105657 2.167385 3.065427 3.138421 3.217409 4.308903 3.846951 2.874095 4.615790 4.169391 3.859613 5.577379 5.209379 5.948248 5.235075 5.926122 6.736211 6.438040 3.041544 0.000000 4.578169 4.116288 4.221250 3.150842 4.405948 2.229480 1.104500 2.203872 3.252740 3.393484 3.191979 4.394614 3.983120 4.035645 5.154170 5.177766 3.716848 5.641870 5.102877 6.391335 6.429829 5.908613 7.442736 7.458906 2.383463 1.786039 0.000000 3.306409 7.033382 5.321258 5.504947 1.017857 4.418937 4.537750 3.272024 2.152153 3.046511 3.303371 2.168356 6.671350 5.816464 7.613606 7.182260 4.581782 2.925712 4.957158 8.936457 8.178937 4.289238 9.759372 9.426694 4.872108 5.103214 5.325770 0.000000 6.591796 7.463111 5.975262 6.050340 4.506960 5.008414 3.515640 2.990862 4.270306 5.362933 2.191089 3.480276 7.181390 6.441410 8.174548 7.796105 1.095270 3.986451 2.177521 9.485046 8.813386 3.462038 10.342729 10.045832 5.421027 3.631070 3.379791 5.488534 0.000000 6.092718 9.354719 7.290996 7.753504 2.887639 6.539636 6.011731 4.503196 4.193174 5.530302 3.504658 2.194631 9.021980 8.004654 10.007343 9.475500 3.986292 1.095121 3.470735 11.387684 10.422233 2.183099 12.193795 11.761032 6.987216 6.456475 6.564761 2.877575 5.081499 0.000000 8.150906 9.752908 7.892494 8.256169 5.286693 7.110254 5.763868 4.781364 5.687790 7.047047 3.431589 3.904385 9.471755 8.553922 10.470074 9.985557 2.169172 3.454875 1.095163 11.822805 10.937484 2.182765 12.644768 12.246115 7.523965 5.918307 5.764329 6.046814 2.508011 4.357893 0.000000 6.296643 3.064376 5.767346 4.244918 9.045029 5.473100 6.563131 7.814875 7.718563 6.422074 9.238792 9.898394 2.933400 4.540342 2.176479 3.452536 10.172942 11.310446 11.533715 1.094381 3.974686 12.043537 2.200713 3.468505 5.334311 6.530122 6.698392 9.430250 9.939176 11.906622 12.309839 0.000000 5.834781 5.764286 3.060507 4.240438 7.785041 5.485289 6.032519 6.873119 6.757048 5.872175 8.001183 8.491586 4.537553 2.933025 3.451927 2.176194 8.866137 9.709125 10.019659 3.974732 1.094426 10.396597 3.468635 2.200710 6.281464 5.349099 6.763459 8.130918 8.784574 10.232976 10.774150 5.069017 0.000000 7.952993 10.518779 8.414151 8.923581 4.692350 7.691984 6.696340 5.326828 5.654394 7.105324 3.925557 3.409101 10.211197 9.175187 11.220150 10.670981 3.448222 2.166159 2.183466 12.616455 11.607731 1.095635 13.426432 12.970644 8.128636 6.997626 6.980066 5.077796 4.352118 2.506474 2.495294 13.134895 11.381121 0.000000 7.705071 5.358154 6.358380 5.724374 10.466477 7.148524 8.114124 9.326317 9.202976 7.934568 10.704771 11.326880 4.787433 5.369531 3.410330 3.893899 11.614732 12.705336 12.945875 2.180077 3.453787 13.440427 1.095223 2.175331 7.318776 7.788207 8.425029 10.801047 11.376368 13.269237 13.704238 2.535946 4.365616 14.512058 0.000000 7.524399 6.357853 5.355736 5.722573 9.956165 7.152955 7.908848 8.954246 8.823454 7.722356 10.203032 10.750880 5.367269 4.788214 3.893214 3.410377 11.075547 12.036663 12.310614 3.453612 2.180061 12.746664 2.175270 1.095233 7.679129 7.331857 8.450179 10.268893 10.899033 12.564298 13.052801 4.365527 2.535801 13.764616 2.491126 0.000000 0.7458631 0.1098761 0.1081979 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= 252 252 253 253 253 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11740 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1064.65559161472 -1064.76535016129 -0.109758546570 -1064.93508555373 -0.169735392441 -1064.10058956025 0.834495993488 -1064.99474978836 -0.894160228113 -1065.06201117357 -0.067261385212 -1065.06716315653 -0.005151982954 -1065.06783976528 -0.000676608753 -1065.06787384106 -0.000034075778 -1065.06788305513 -0.000009214075 -1065.06789929186 -0.000016236724 -1065.06789926434 0.000000027514 -1065.06789954671 -0.000000282365 -1065.06789967716 -0.000000130458 -1065.06789969845 -0.000000021289 -1065.06789969893 -0.000000000481 -1065.06789969906 -0.000000000124 -1065.06789969903 0.000000000025 -1065.06789970 18 1.060987321426e+03 -6.215494888143e+03 2.223450694631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07205868e-02 -8.78195249e-01 2.86766315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 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 -0.041504868 0.035194517 -0.070436286 -0.006645495 0.072352551 0.029931995 0.055125460 -0.054941078 -0.023518627 -0.006520769 0.005180868 -0.000088485 -0.006429704 -0.005875097 0.016945117 -0.003546546 -0.002072334 0.006296828 -0.005449159 -0.004993675 0.010512882 -0.001834572 0.008821623 -0.013779617 -0.002583979 -0.002240617 0.010001451 0.045253942 -0.032735701 0.062255129 0.004192171 0.001881397 -0.007533223 0.007740351 -0.000934171 -0.002954547 0.013099083 -0.074256718 -0.030115629 -0.051923765 0.062168751 0.025759089 0.018806409 -0.003228085 -0.002120265 0.010170880 0.016262545 0.006210283 -0.016343131 0.002443998 0.006008989 -0.018607984 0.010736927 -0.012766851 0.018547219 -0.004689874 -0.002321535 -0.014360218 0.005128954 0.002455471 -0.005474956 -0.013496194 -0.005146235 0.013743567 -0.010225754 0.014824953 -0.011333683 0.012364388 0.005197167 0.002196188 -0.016088921 -0.006545061 -0.003555796 -0.011240400 -0.005747958 -0.001004360 0.003670155 -0.001412189 -0.000189880 0.000947731 0.001246173 0.003036096 0.004718992 -0.013792743 -0.000467100 -0.001862832 0.004837648 0.003841827 0.001240559 -0.005831928 0.002346945 -0.002210414 0.003653486 -0.000315674 0.002394816 0.000968370 0.001680841 -0.001852739 -0.000787745 0.003435856 -0.000473535 -0.001363302 -0.002797034 -0.000564194 -0.000221353 -0.002328161 -0.001526441 -0.000621451 0.074256718 0.020849500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.08644372047 -1065.08650543092 -0.000061710457 -1065.08650394150 0.000001489429 -1065.08650576789 -0.000001826393 -1065.08650578695 -0.000000019057 -1065.08650580807 -0.000000021127 -1065.08650580961 -0.000000001533 -1065.08650580978 -0.000000000179 -1065.08650580980 -0.000000000011 -1065.08650580980 -0.000000000003 -1065.08650581 10 1.060034147709e+03 -6.181979987547e+03 2.207208527736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773608 -18.771897 -18.754780 -14.060789 -14.058267 -10.029892 -10.029123 -9.992772 -9.962374 -9.959305 -9.945692 -9.943164 -9.942609 -9.938612 -9.938360 -9.937472 -9.937177 -9.925119 -9.923439 -9.922930 -9.920071 -9.918053 -9.917416 -9.911730 -0.990522 -0.972031 -0.950009 -0.914344 -0.890762 -0.813752 -0.780998 -0.777859 -0.734954 -0.710565 -0.702226 -0.684556 -0.662433 -0.633877 -0.621360 -0.607888 -0.576765 -0.566475 -0.556161 -0.530080 -0.523194 -0.511245 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85913 0.97794 0.86390 1.25786 0.99260 1.11501 0.37944 0.34176 0.27413 1.13254 0.85912 0.97922 0.85609 1.31967 1.03887 1.00873 0.43231 0.23599 0.33497 1.13254 0.85911 0.97860 0.86062 1.20620 1.13711 1.02351 0.32536 0.32420 0.34600 1.15923 0.83093 0.82463 0.72587 0.96908 1.00085 1.10986 0.12264 0.12612 0.38314 1.15909 0.83116 0.82293 0.73628 0.97461 1.13559 1.01945 0.13730 0.40309 0.20914 1.17432 0.81404 0.72732 0.63231 0.78332 0.92757 0.89402 -0.00811 0.14961 0.07152 1.17423 0.81418 0.72065 0.68378 0.84876 0.92435 0.91234 0.09984 0.18589 0.18266 1.17432 0.81381 0.74987 0.43457 0.90906 0.80235 0.88961 -0.12935 0.16124 0.03691 1.17427 0.81393 0.75413 0.34054 0.86747 0.86527 0.88486 0.01045 0.18311 0.07754 1.17459 0.81379 0.78786 0.29545 0.89408 0.72130 0.86164 0.12349 0.16319 0.06539 1.17428 0.81383 0.74758 0.46482 0.90331 0.83473 0.89441 -0.08482 0.17317 -0.08313 1.17437 0.81389 0.76229 0.32428 0.90556 0.81082 0.86221 -0.08775 0.17051 0.01325 1.17454 0.81388 0.79391 0.22851 0.88088 0.84920 0.75670 0.18506 0.08165 0.14443 1.17453 0.81382 0.79129 0.24615 0.92040 0.81819 0.75070 0.09927 0.12254 0.15273 1.17431 0.81376 0.74998 0.50435 0.92666 0.88439 0.81255 -0.07546 -0.11417 0.14610 1.17431 0.81377 0.75035 0.50527 0.89951 0.90874 0.81491 -0.05611 -0.13452 0.14227 1.17438 0.81402 0.75111 0.56183 0.91441 0.78231 0.91564 0.09117 0.21878 0.17805 1.17432 0.81414 0.74581 0.54000 0.89812 0.81357 0.92255 0.06259 0.22652 0.17032 1.17440 0.81416 0.75259 0.52872 0.91198 0.79573 0.90069 0.04869 0.23782 0.08436 1.17439 0.81402 0.75560 0.55997 0.91612 0.91522 0.77718 0.05500 0.17849 0.20802 1.17439 0.81402 0.75539 0.55891 0.91823 0.91335 0.77726 0.06545 0.17099 0.20548 1.17443 0.81415 0.75665 0.53315 0.93084 0.77671 0.88829 0.13314 0.20349 -0.00429 1.17444 0.81415 0.75926 0.52503 0.94581 0.87754 0.77131 0.15135 0.00552 0.18738 1.17444 0.81415 0.75938 0.52504 0.92308 0.89699 0.77419 0.03954 0.09972 0.20426 0.50428 0.21206 0.50687 0.21967 0.51125 0.24834 0.48767 0.18759 0.51503 0.24387 0.51417 0.24562 0.51549 0.25740 0.51084 0.21929 0.51077 0.21937 0.51537 0.25720 0.51423 0.24683 0.51424 0.24682 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 O O O N N 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 -0.194316 -0.197513 -0.193265 -0.252339 -0.428619 -0.165911 -0.546674 0.157597 0.028422 0.099217 0.161822 0.250569 0.091247 0.110393 0.177528 0.181506 -0.401690 -0.367947 -0.249135 -0.354003 -0.353475 -0.206557 -0.211784 -0.210786 0.283662 0.273455 0.240412 0.324736 0.241094 0.240206 0.227114 0.269869 0.269860 0.227428 0.238937 0.238939 0.00000 1.14430863e-01 -8.17933703e-01 4.48139724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2909 -2.0790 1.1391 2.3883 -91.3226 -144.8280 -134.2687 11.1159 -3.8061 -2.7044 32.1505 -21.3549 -10.7956 11.1159 -3.8061 -2.7044 -94.5192 5.1750 2.6725 -15.1127 -49.4682 -40.9332 51.2495 -3.2402 -6.7667 -28.9881 -9285.8419 -1096.9158 -864.8514 -61.8205 -157.4461 9.1261 2.0341 -95.9740 -19.9594 -2080.6727 -1972.3059 -345.9057 -40.4531 43.6042 -21.4230 0 -1065.0865058 5.618E-9 6.128E-5 23.9031208,-15.8768661,-8.0262547,8.2644155,-2.8297398,-2.0106564 C01 [X(C19H12N2O3)] 0.1144309 -0.8179337 0.4481397 @ -0.000099253 0.000116731 -0.000157393 -0.000013803 0.000121579 0.000121592 0.000052833 -0.000061307 -0.000023632 -0.000025472 -0.000092306 0.000006294 -0.000052152 -0.000063118 0.000051391 -0.000001815 -0.000028594 0.000190946 -0.000015034 -0.000087615 -0.000047040 -0.000062783 0.000062325 -0.000125095 -0.000044602 0.000040612 0.000146982 0.000087713 -0.000160712 0.000008442 0.000077586 -0.000023966 -0.000054905 0.000020118 0.000034894 0.000075761 0.000042126 -0.000028536 -0.000244684 -0.000039179 0.000065145 -0.000023621 0.000071075 -0.000139368 0.000016572 -0.000017925 0.000133431 0.000074087 -0.000028693 -0.000017029 0.000024985 -0.000031675 0.000025752 -0.000008445 0.000020445 -0.000011219 0.000007419 -0.000010707 0.000053668 0.000056178 0.000038239 -0.000052689 -0.000043710 0.000052625 -0.000014779 0.000004593 -0.000039492 0.000000945 -0.000001213 -0.000029995 -0.000021611 -0.000014699 0.000015628 0.000056407 0.000007397 0.000000923 0.000049854 0.000006409 0.000017922 0.000035082 0.000015086 0.000010290 0.000026939 -0.000046926 -0.000011700 -0.000007501 0.000007621 0.000004117 0.000007019 -0.000028793 0.000023794 -0.000002954 -0.000001396 -0.000021888 -0.000003121 -0.000001645 -0.000018051 -0.000012162 -0.000002311 0.000012796 -0.000009361 0.000008671 -0.000001369 0.000027949 0.000006469 0.000017360 -0.000020386 -0.000011384 304.21489999999983 AuxInfo=1/0/N:23,24,19,22,17,20,21,18,7,11,15,16,8,12,6,9,10,13,14,5,4,1,2,3/E:(1,2)(6,7)(11,12)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:36O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s8;s1s6s9;s8;s5s11;s2s4;s3s4;s13;s14s15;s11;s12;s17;s15;s16;s18s19;s20;s21s23;s6;s7;s7;s5;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000288580 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,19,22,17,20,21,18,7,11,15,16,8,12,6,9,10,13,14,5,4,1,2,3/E:(1,2)(6,7)(11,12)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:36O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s8;s1s6s9;s8;s5s11;s2s4;s3s4;s13;s14s15;s11;s12;s17;s15;s16;s18s19;s20;s21s23;s6;s7;s7;s5;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11616.inp" -scrdir="/scratch/" chk=000288580-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288580 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000063 0.012127 0.004594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.339814e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.6507875360 264 624 264 82 82 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 36 36 36 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,22,17,20,21,18,7,11,15,16,8,12,6,9,10,13,14,5,4,1,2,3/E:(1,2)(6,7)(11,12)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:36O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s8;s1s6s9;s8;s5s11;s2s4;s3s4;s13;s14s15;s11;s12;s17;s15;s16;s18s19;s20;s21s23;s6;s7;s7;s5;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261731 0.000000 3.602708 4.708230 0.000000 2.990670 2.379889 2.378752 0.000000 3.285180 6.555552 4.829770 4.960891 0.000000 2.524143 2.950742 2.978328 1.457577 3.779021 0.000000 3.734385 4.108398 3.274899 2.566274 3.648343 1.571117 0.000000 3.601878 5.260545 3.857710 3.645297 2.294906 2.400605 1.509880 0.000000 2.465279 5.220914 3.791460 3.601799 1.393849 2.389030 2.408677 1.400080 0.000000 1.260334 4.062460 3.202762 2.524223 2.644256 1.576484 2.525187 2.377755 1.452065 0.000000 4.739758 6.659439 4.959592 5.064498 2.315901 3.835650 2.777560 1.437402 2.285720 3.615525 0.000000 4.562240 7.326872 5.451106 5.704687 1.401603 4.460853 3.819244 2.310878 2.258268 3.703330 1.454216 0.000000 3.819060 1.254790 3.567945 1.430168 6.188979 2.540435 3.709031 4.892424 4.830734 3.625012 6.322496 6.980378 0.000000 3.457452 3.565192 1.256052 1.425674 5.327985 2.552965 3.262506 4.180629 4.102292 3.158398 5.478266 6.052771 2.366992 0.000000 4.647917 2.493171 3.591359 2.330076 7.186607 3.739396 4.777510 5.963255 5.869924 4.640650 7.368838 8.005173 1.496373 2.366537 0.000000 4.475948 3.588536 2.493775 2.327668 6.761392 3.744179 4.577705 5.629562 5.528362 4.432093 6.952232 7.539763 2.364018 1.497713 1.416737 0.000000 6.132314 7.618098 5.916653 6.098304 3.648929 4.942574 3.612335 2.639905 3.696035 4.969007 1.422162 2.479793 7.313685 6.471399 8.335618 7.907341 0.000000 5.830394 8.724870 6.702896 7.110240 2.549047 5.872101 5.154989 3.662416 3.644677 5.071511 2.505531 1.412979 8.393237 7.397105 9.403646 8.889115 2.891215 0.000000 7.103074 8.950552 7.063314 7.406725 4.192116 6.220179 4.973786 3.842168 4.642621 6.031647 2.435193 2.809591 8.651517 7.721051 9.666875 9.182834 1.405086 2.476459 0.000000 5.850049 3.203723 4.881718 3.707736 8.548927 5.075123 6.117089 7.341994 7.238257 5.964590 8.751958 9.394660 2.628342 3.706436 1.402571 2.459568 9.694191 10.796138 11.039546 0.000000 5.571407 4.879280 3.201863 3.704658 7.812414 5.082441 5.798091 6.785433 6.669512 5.633345 8.029283 8.576526 3.703673 2.628901 2.458833 1.402393 8.935017 9.870571 10.164804 2.880360 0.000000 6.973222 9.434117 7.399857 7.837320 3.764996 6.604564 5.602761 4.232998 4.618987 6.070497 2.830193 2.411980 9.120408 8.119048 10.137193 9.613996 2.467368 1.408074 1.429127 11.531540 10.581687 0.000000 6.722310 4.591725 5.268561 4.686104 9.406092 6.126438 7.076647 8.264225 8.145219 6.902950 9.634536 10.250777 3.861301 4.275538 2.412906 2.798823 10.555015 11.624379 11.876042 1.419376 2.469712 12.357466 0.000000 6.604773 5.267889 4.590419 4.684820 9.085248 6.129349 6.943065 8.026531 7.902522 6.764548 9.319460 9.891368 4.273291 3.862491 2.798125 2.413076 10.219761 11.211964 11.485061 2.469530 1.419417 11.931669 1.417997 0.000000 2.916403 2.433178 4.022459 2.049240 4.280810 1.108366 2.205594 2.993441 2.974654 2.171917 4.344368 4.957802 2.534561 3.400274 3.968531 4.338480 5.394358 6.336206 6.659002 5.158526 5.732399 7.054196 6.373582 6.610484 0.000000 4.249712 4.496148 2.690193 2.637344 4.224290 2.208060 1.105657 2.167385 3.065428 3.138421 3.217409 4.308904 3.846952 2.874096 4.615791 4.169392 3.859613 5.577380 5.209379 5.948248 5.235076 5.926121 6.736212 6.438041 3.041545 0.000000 4.578170 4.116289 4.221251 3.150842 4.405948 2.229481 1.104500 2.203873 3.252741 3.393484 3.191979 4.394614 3.983121 4.035645 5.154171 5.177766 3.716848 5.641871 5.102877 6.391336 6.429829 5.908613 7.442737 7.458906 2.383464 1.786039 0.000000 3.306409 7.033383 5.321258 5.504946 1.017857 4.418937 4.537750 3.272024 2.152153 3.046511 3.303370 2.168355 6.671350 5.816465 7.613606 7.182261 4.581781 2.925712 4.957157 8.936457 8.178938 4.289237 9.759372 9.426695 4.872108 5.103214 5.325771 0.000000 6.591796 7.463112 5.975262 6.050340 4.506960 5.008414 3.515640 2.990862 4.270306 5.362933 2.191090 3.480277 7.181391 6.441410 8.174549 7.796105 1.095270 3.986451 2.177521 9.485047 8.813386 3.462038 10.342729 10.045833 5.421028 3.631069 3.379791 5.488534 0.000000 6.092718 9.354719 7.290996 7.753503 2.887639 6.539635 6.011731 4.503196 4.193174 5.530301 3.504658 2.194630 9.021980 8.004654 10.007343 9.475500 3.986291 1.095121 3.470735 11.387683 10.422233 2.183099 12.193795 11.761032 6.987216 6.456475 6.564761 2.877575 5.081499 0.000000 8.150906 9.752908 7.892494 8.256169 5.286693 7.110254 5.763868 4.781363 5.687790 7.047046 3.431590 3.904386 9.471755 8.553922 10.470074 9.985557 2.169172 3.454876 1.095163 11.822805 10.937484 2.182765 12.644768 12.246115 7.523965 5.918306 5.764329 6.046814 2.508010 4.357894 0.000000 6.296643 3.064376 5.767346 4.244918 9.045028 5.473101 6.563132 7.814875 7.718564 6.422075 9.238792 9.898394 2.933400 4.540341 2.176479 3.452536 10.172942 11.310447 11.533716 1.094380 3.974686 12.043537 2.200712 3.468505 5.334311 6.530122 6.698393 9.430251 9.939176 11.906622 12.309839 0.000000 5.834781 5.764286 3.060507 4.240438 7.785041 5.485289 6.032519 6.873118 6.757048 5.872175 8.001183 8.491586 4.537553 2.933025 3.451927 2.176194 8.866136 9.709125 10.019659 3.974733 1.094426 10.396596 3.468636 2.200711 6.281463 5.349099 6.763459 8.130918 8.784574 10.232976 10.774149 5.069017 0.000000 7.952993 10.518779 8.414151 8.923580 4.692350 7.691984 6.696339 5.326828 5.654394 7.105324 3.925558 3.409101 10.211197 9.175188 11.220150 10.670981 3.448222 2.166159 2.183465 12.616455 11.607731 1.095636 13.426433 12.970644 8.128636 6.997625 6.980065 5.077795 4.352117 2.506475 2.495295 13.134895 11.381120 0.000000 7.705071 5.358153 6.358379 5.724374 10.466476 7.148524 8.114124 9.326317 9.202976 7.934568 10.704770 11.326880 4.787433 5.369530 3.410329 3.893898 11.614732 12.705336 12.945875 2.180078 3.453787 13.440426 1.095222 2.175330 7.318775 7.788207 8.425029 10.801047 11.376368 13.269237 13.704237 2.535945 4.365616 14.512058 0.000000 7.524399 6.357853 5.355735 5.722573 9.956164 7.152955 7.908848 8.954246 8.823453 7.722356 10.203031 10.750880 5.367269 4.788213 3.893213 3.410377 11.075547 12.036663 12.310614 3.453612 2.180060 12.746663 2.175270 1.095232 7.679128 7.331857 8.450179 10.268893 10.899033 12.564298 13.052800 4.365526 2.535801 13.764615 2.491126 0.000000 C19H12N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,22,17,20,21,18,7,11,15,16,8,12,6,9,10,13,14,5,4,1,2,3/E:(1,2)(6,7)(11,12)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:36O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s8;s1s6s9;s8;s5s11;s2s4;s3s4;s13;s14s15;s11;s12;s17;s15;s16;s18s19;s20;s21s23;s6;s7;s7;s5;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7458631 0.1098761 0.1081979 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= 14196 NPrTT= 74460 LenC2= 11740 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1064.68027591598 -1064.77136319891 -0.091087282928 -1064.94647390621 -0.175110707301 -1064.00975895296 0.936714953245 -1065.00851461235 -0.998755659391 -1065.08001938242 -0.071504770068 -1065.08543555516 -0.005416172741 -1065.08643593711 -0.001000381950 -1065.08648272637 -0.000046789253 -1065.08649550181 -0.000012775447 -1065.08649602987 -0.000000528055 -1065.08649606185 -0.000000031983 -1065.08649640367 -0.000000341823 -1065.08649662757 -0.000000223897 -1065.08649668136 -0.000000053791 -1065.08649668225 -0.000000000889 -1065.08649668239 -0.000000000142 -1065.08649668248 -0.000000000088 -1065.08649668250 -0.000000000022 -1065.08649668 19 1.060034206086e+03 -6.181980045417e+03 2.207208555112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133320. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 9.28D+02 1.73D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.53D+02 3.42D+00. 108 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 9.80D-01 1.08D-01. 108 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.74D-04 2.98D-03. 96 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.98D-07 3.53D-05. 20 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.10D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.56D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 551 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.371 26.717 171.574 13.307 -1.743 169.980 667.828 105.866 412.742 50.266 -8.162 403.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3538.100S 2018-04-14T10:48:30.000+02:00 -18.77360 -18.77189 -18.75478 -14.06079 -14.05827 -10.02989 -10.02912 -9.99277 -9.96237 -9.95931 -9.94569 -9.94316 -9.94261 -9.93861 -9.93836 -9.93747 -9.93718 -9.92512 -9.92344 -9.92293 -9.92007 -9.91805 -9.91742 -9.91173 -0.99052 -0.97203 -0.95001 -0.91434 -0.89076 -0.81375 -0.78100 -0.77786 -0.73495 -0.71056 -0.70223 -0.68456 -0.66243 -0.63388 -0.62136 -0.60789 -0.57676 -0.56647 -0.55616 -0.53008 -0.52319 -0.51124 -0.48315 -0.47788 -0.45661 -0.44763 -0.44138 -0.43666 -0.42215 -0.41320 -0.41127 -0.40620 -0.40058 -0.39864 -0.39023 -0.38760 -0.37839 -0.36818 -0.36182 -0.35810 -0.35505 -0.35207 -0.34717 -0.33972 -0.33486 -0.32923 -0.32350 -0.31134 -0.30259 -0.26094 -0.25952 -0.25685 -0.24846 -0.24602 -0.22750 -0.21790 -0.20489 -0.19919 -0.12387 -0.09499 -0.07941 -0.03672 -0.02272 -0.01971 0.01001 0.03860 0.05088 0.07811 0.08232 0.08866 0.09686 0.09827 0.10042 0.10655 0.11086 0.11701 0.12143 0.12722 0.12837 0.12921 0.13920 0.14964 0.15411 0.16336 0.17500 0.18371 0.18749 0.18872 0.19904 0.20031 0.20882 0.21282 0.21621 0.22940 0.23510 0.24312 0.24562 0.25101 0.25764 0.26238 0.26945 0.27193 0.27308 0.27467 0.28442 0.28812 0.29901 0.30778 0.31211 0.31593 0.31944 0.32527 0.32706 0.33372 0.34230 0.34329 0.34786 0.35121 0.35353 0.35822 0.36020 0.36617 0.36937 0.37335 0.37470 0.38588 0.39168 0.39736 0.40124 0.40522 0.41889 0.42149 0.42683 0.43127 0.43506 0.43946 0.44550 0.45981 0.46497 0.47609 0.47942 0.48583 0.50146 0.50579 0.51774 0.52575 0.52848 0.53648 0.55215 0.56182 0.57261 0.57575 0.58654 0.58852 0.59867 0.60201 0.60636 0.60939 0.62806 0.65120 0.65893 0.67113 0.67887 0.69037 0.71011 0.73094 0.73795 0.74399 0.77648 0.78371 0.79032 0.81499 0.81890 0.83606 0.84296 0.86259 0.88536 0.89047 0.89757 0.90595 0.91225 0.91383 0.92653 0.93181 0.96474 0.97162 0.98181 0.98674 0.99308 1.00735 1.01848 1.04834 1.07738 1.08703 1.10049 1.11375 1.13372 1.14459 1.15287 1.15768 1.16423 1.17739 1.18838 1.19250 1.23653 1.25551 1.29473 1.30874 1.43296 1.43740 1.45086 1.48640 1.53624 1.65534 1.71179 1.76236 22.23971 22.31868 22.46321 22.46716 22.52678 22.54995 22.55736 22.56153 22.57060 22.57500 22.59759 22.65271 22.66176 22.66843 22.66993 22.68982 22.74334 22.76860 22.79455 31.50026 31.50804 41.52459 41.54718 41.57626 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 O O O N N 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 -0.194300 -0.197548 -0.193301 -0.252444 -0.428613 -0.165807 -0.546777 0.157642 0.028465 0.099151 0.161765 0.250586 0.091289 0.110477 0.177541 0.181526 -0.401717 -0.367941 -0.249126 -0.354022 -0.353477 -0.206568 -0.211787 -0.210773 0.283637 0.273465 0.240434 0.324740 0.241098 0.240202 0.227107 0.269884 0.269871 0.227442 0.238943 0.238933 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.194300 -0.197548 -0.193301 -0.252444 -0.103873 0.117831 -0.032878 0.157642 0.028465 0.099151 0.161765 0.250586 0.091289 0.110477 0.177541 0.181526 -0.160619 -0.127739 -0.022018 -0.084138 -0.083606 0.020875 0.027156 0.028160 0.00000 -1.01057022e-01 -8.05515526e-01 -4.73225841e-01 3.82371128e+02 2.67170145e+01 1.71574034e+02 1.33074101e+01 -1.74286259e+00 1.69979578e+02 -5.7104 -2.8414 0.0006 0.0007 0.0008 1.9779 23.4447 29.3283 41.7590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4373 29.3174 41.7558 94.9961 113.6904 118.2808 139.1218 163.5155 175.5813 181.5469 229.5663 241.8255 257.9063 306.0036 315.4409 336.8078 378.1925 416.1667 426.9910 455.2808 475.9194 486.2391 523.1527 553.2780 559.3953 564.7062 572.8590 592.3054 622.3158 636.5106 651.1662 658.7738 688.3575 706.0781 715.9420 751.3864 755.3990 761.1897 769.7234 788.6029 797.0073 812.4992 856.3264 866.2884 879.5096 907.2642 942.6112 952.7206 974.6951 978.6588 980.2893 1006.3251 1007.4181 1009.6809 1016.4212 1046.6951 1072.0841 1083.1777 1094.3147 1136.1196 1162.1016 1170.1969 1170.6798 1172.3863 1207.8403 1230.0763 1238.5228 1242.1806 1273.1469 1284.4816 1328.9136 1344.5716 1356.1501 1386.0046 1402.0777 1416.8033 1449.7308 1453.9825 1454.3586 1455.2833 1474.1712 1494.1986 1541.3175 1577.4197 1614.8430 1618.8392 1629.4474 1631.3609 1646.8402 1678.7049 3002.7006 3003.8413 3057.0324 3130.7768 3139.2279 3139.6127 3152.1245 3153.5996 3165.4810 3167.8580 3174.9545 3609.3178 5.9658 7.0655 5.6362 7.8134 8.2901 6.2740 5.1329 8.7124 3.2487 6.0804 5.9502 7.2715 5.8076 4.4838 6.2112 10.4944 5.3653 3.4605 3.2976 4.8671 4.3697 5.4709 7.2154 7.0231 2.2671 1.7688 3.2019 4.9474 7.7194 6.0789 6.1140 4.8146 6.9124 5.1513 3.2307 4.9969 1.4331 4.1413 4.3013 5.1848 1.7577 5.0554 1.5119 5.0097 4.2991 1.4033 1.3961 4.4793 1.4138 2.2799 1.4927 1.3490 3.0327 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