Gaussian 09 GINC-KIMIK2026 CBGUSER 000246360 EM64L-G09RevD.01 30-Jan-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 332.22499999999974 0 1 AuxInfo=1/0/N:25,21,22,19,17,24,15,16,20,26,14,13,18,10,12,23,9,8,11,7,5,6,2,1,3,4/E:(2,3)(7,8)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:40OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s1s5;s7;s8;s7;s2s5s9;s5;s8;s9;s10;s10;s13;s12;s14s17;s12;s15;s16;s6s18;s20;s21s22;s23s24;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31665.inp" -scrdir="/scratch/" chk=000246360.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 000246360 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 14 14 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 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 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 2 2 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 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 7 29 11 6 6 7 11 12 23 8 10 9 13 11 14 15 16 18 20 17 27 19 28 21 30 22 31 19 32 23 33 34 24 35 25 36 25 37 26 26 38 39 40 1.4233 0.9856 1.2047 1.2217 1.2189 1.5145 1.4398 1.43 1.4862 1.5298 1.5133 1.4146 1.3814 1.4933 1.3842 1.4022 1.4015 1.4075 1.4122 1.4109 1.0897 1.4095 1.0914 1.3972 1.0905 1.3974 1.0929 1.3939 1.0913 1.3983 1.1016 1.0908 1.394 1.0958 1.399 1.0896 1.3985 1.0892 1.3999 1.3977 1.0914 1.0896 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 7 7 11 3 3 4 1 1 1 5 5 8 7 7 9 8 8 11 7 7 15 2 2 5 5 5 18 8 8 17 9 9 19 10 10 21 10 10 22 13 13 19 12 12 23 14 14 17 12 12 24 15 15 25 16 16 25 6 6 18 20 20 26 21 21 22 23 23 24 1 5 5 5 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 25 25 25 26 26 26 29 11 12 12 4 23 23 5 8 10 8 10 10 9 13 13 11 14 14 15 16 16 5 9 9 18 20 20 17 27 27 19 28 28 21 30 30 22 31 31 19 32 32 23 33 33 17 34 34 24 35 35 25 36 36 25 37 37 18 26 26 26 38 38 22 39 39 24 40 40 111.6545 112.2206 122.4393 125.2742 124.6613 117.3389 117.9989 108.6562 110.8945 107.0939 102.0321 113.9792 114.1059 110.0798 128.8852 121.0341 110.0805 121.3033 128.6158 119.7846 120.0123 120.1876 124.6178 129.8005 105.5815 120.2442 119.9282 119.8274 117.8764 121.297 120.8265 117.8128 121.0424 121.1448 119.7214 120.3371 119.941 119.7913 119.7948 120.4133 121.1056 119.0627 119.8316 118.5821 121.5502 119.8645 120.8678 119.1913 119.9408 120.1337 120.1118 119.7541 120.1635 119.8077 120.0287 120.1106 119.8409 120.0484 118.9145 118.8918 122.193 120.7658 119.6242 119.6096 120.0254 119.9566 120.018 118.4967 120.2618 121.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 11 11 11 12 12 12 7 7 12 12 7 7 11 11 3 3 4 4 1 1 5 5 10 10 1 1 5 5 8 8 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 7 7 16 16 7 7 15 15 5 5 20 20 5 5 18 18 8 8 27 27 9 9 28 28 10 10 30 30 10 10 31 31 13 13 32 32 12 12 33 33 12 12 35 35 15 15 36 36 16 16 37 37 6 6 18 18 20 20 38 38 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 23 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 8 10 1 8 10 1 8 10 2 9 2 9 18 20 18 20 18 26 18 26 9 13 9 13 9 13 15 16 15 16 15 16 11 14 11 14 17 27 17 27 2 5 2 5 19 28 19 28 21 30 21 30 22 31 22 31 23 33 23 33 24 35 24 35 19 32 19 32 17 34 17 34 25 36 25 36 25 37 25 37 14 34 14 34 6 26 6 26 26 38 26 38 22 39 22 39 21 39 21 39 24 40 24 40 23 40 23 40 -57.4893 53.8813 178.9653 117.6069 0.4231 -123.0709 -65.202 177.6143 54.1203 179.4361 -0.7207 2.3398 -177.817 -159.2233 20.943 17.5913 -162.2424 -173.929 6.3588 6.4022 -173.31 -115.4962 64.1454 0.0643 179.706 123.4727 -56.8856 167.33 -14.1009 47.1266 -134.3043 -69.5509 109.0181 -0.5072 179.7067 179.8183 0.0323 -179.5926 0.5612 0.0146 -179.8316 -179.4167 0.7512 0.3493 -179.4827 -0.0642 179.869 -179.8071 0.1262 178.7059 -1.5272 0.1394 179.9063 -178.6931 1.5659 -0.1298 -179.8709 179.8775 -0.7708 -0.2887 179.0631 -179.7394 0.4714 0.4262 -179.363 -0.0276 -179.9208 179.8195 -0.0738 0.051 179.9562 -179.8821 0.023 -0.0683 179.7968 -179.8361 0.029 0.049 -179.8671 179.7884 -0.1277 -0.0055 -179.91 179.8869 -0.0175 -179.6121 0.0902 1.0249 -179.2728 -0.3614 179.8514 179.4285 -0.3587 -0.0122 179.9209 -179.8769 0.0562 0.0219 -179.9111 179.9378 0.0047 179.6791 -0.4906 -0.0233 179.807 0.1587 -179.6698 179.946 0.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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= 14720 LenP2D= 46763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.72D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00365 0.00522 0.00747 0.00925 0.01205 0.01263 0.01389 0.01547 0.01655 0.01725 0.01899 0.02018 0.02035 0.02043 0.02059 0.02071 0.02073 0.02085 0.02091 0.02095 0.02097 0.02104 0.02107 0.02111 0.02116 0.02117 0.02122 0.02135 0.02149 0.02169 0.02195 0.02266 0.04000 0.06531 0.07425 0.09934 0.10579 0.14059 0.15025 0.15835 0.15969 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16011 0.16029 0.16452 0.21535 0.21935 0.21997 0.22000 0.22028 0.22407 0.23090 0.23628 0.23707 0.23927 0.24490 0.24799 0.25001 0.25040 0.25218 0.25568 0.27454 0.28563 0.28875 0.30314 0.32386 0.33200 0.33554 0.34179 0.34444 0.34652 0.34658 0.34665 0.34692 0.34729 0.34777 0.34859 0.34864 0.34896 0.35121 0.36619 0.39364 0.40703 0.40818 0.41357 0.41379 0.41693 0.41792 0.43358 0.44166 0.44649 0.45286 0.45492 0.45541 0.45848 0.46039 0.46054 0.46316 0.47080 0.47631 0.49930 0.52662 0.61296 0.71073 0.95218 1.00995 RFO step: Lambda=-8.78307581D-08. 1 2 0.00072721 0.00000034 0.00000028 0.00000011 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 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.77417 1.87408 2.37994 2.44250 2.43710 2.85281 2.70164 2.70007 2.81371 2.89231 2.90011 2.65828 2.65373 2.81266 2.65907 2.67586 2.67426 2.68416 2.69271 2.67864 2.06849 2.67254 2.06830 2.66587 2.07076 2.67055 2.06651 2.68395 2.07008 2.66048 2.06153 2.06952 2.66290 2.06109 2.67327 2.06991 2.67096 2.07043 2.66470 2.66207 2.06851 2.07029 2.06393 1.89580 1.95455 2.13598 2.19265 2.16228 2.05514 2.06576 1.95082 1.93100 1.86834 1.77827 1.97361 1.96302 1.92449 2.24505 2.11350 1.91330 2.12567 2.24421 2.09195 2.10016 2.08874 2.21107 2.21810 1.85401 2.10842 2.09737 2.07737 2.05477 2.11562 2.11275 2.05322 2.09958 2.13038 2.09731 2.09482 2.09101 2.09486 2.08028 2.10787 2.11381 2.08589 2.08347 2.06896 2.12102 2.09314 2.10540 2.09254 2.08525 2.10465 2.09240 2.08595 2.09803 2.08937 2.09578 2.09929 2.08879 2.09510 2.06135 2.06797 2.15386 2.11511 2.07805 2.09001 2.08809 2.09660 2.09849 2.04639 2.09572 2.14107 -1.15770 0.81098 2.95546 2.04804 -0.01426 -2.12525 -1.09489 3.12600 1.01500 -3.13639 0.00741 0.00659 -3.13279 -2.94144 0.19138 0.19863 -2.95174 -3.12889 0.01806 0.01467 -3.12157 -2.06017 1.06332 0.01624 3.13974 2.13459 -1.02511 2.81423 -0.40094 0.65819 -2.55699 -1.34449 1.72352 -0.01287 3.12631 -3.13795 0.00123 -3.12036 0.03058 0.00140 -3.13084 -3.13586 0.00351 0.00836 -3.13546 -0.00238 3.13872 3.13630 -0.00579 3.07595 -0.07644 0.00746 3.13825 -3.07787 0.08338 -0.00972 -3.13166 3.12712 -0.02746 -0.00579 3.12281 -3.12359 0.03910 0.00938 -3.11112 -0.00284 -3.13939 3.12942 -0.00713 0.00092 3.14006 -3.14016 -0.00103 -0.00327 3.13407 -3.13408 0.00325 0.00783 -3.13241 3.12945 -0.01079 0.00170 -3.13745 3.13826 -0.00089 -3.13653 -0.00058 0.01783 -3.12940 -0.00660 3.14142 3.11398 -0.02119 0.00131 3.13923 -3.13601 0.00191 -0.00359 -3.14150 3.13665 -0.00127 3.13935 -0.00576 0.00342 3.14149 0.00021 -3.13776 3.13533 -0.00264 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00010 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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0.00015 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00014 0.00001 -0.00008 0.00010 0.00008 0.00004 0.00002 0.00002 -0.00004 -0.00007 -0.00013 0.00000 -0.00012 0.00010 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00005 0.00006 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00007 -0.00006 -0.00002 0.00006 0.00011 0.00003 0.00004 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00006 0.00013 0.00002 0.00009 0.00000 -0.00008 -0.00004 -0.00012 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00007 -0.00010 0.00003 -0.00046 -0.00005 -0.00005 0.00007 -0.00001 -0.00002 0.00001 0.00003 -0.00006 -0.00006 -0.00005 -0.00003 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00011 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00011 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00014 0.00008 0.00006 -0.00006 0.00003 0.00002 -0.00007 -0.00007 0.00015 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00025 0.00024 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00005 0.00009 -0.00002 -0.00008 0.00010 -0.00001 -0.00007 0.00009 0.00000 0.00001 -0.00001 -0.00003 0.00009 -0.00006 0.00002 0.00009 -0.00011 0.00009 -0.00005 -0.00005 0.00001 0.00008 -0.00009 -0.00007 0.00001 0.00006 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00015 0.00012 -0.00027 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00019 -0.00018 -0.00001 0.00173 0.00163 0.00184 0.00007 0.00010 -0.00001 -0.00031 -0.00028 -0.00038 0.00004 -0.00015 0.00043 0.00024 -0.00016 -0.00008 -0.00058 -0.00050 -0.00102 -0.00107 -0.00074 -0.00078 0.00009 0.00010 0.00000 0.00000 -0.00006 -0.00005 0.00064 0.00085 0.00075 0.00097 0.00078 0.00100 -0.00009 -0.00008 -0.00009 -0.00009 0.00003 -0.00011 0.00004 -0.00010 -0.00004 0.00014 -0.00005 0.00014 0.00009 0.00000 0.00010 0.00001 0.00024 0.00018 0.00002 -0.00005 -0.00017 -0.00031 0.00003 -0.00010 -0.00007 -0.00015 -0.00015 -0.00023 0.00007 -0.00006 0.00015 0.00002 -0.00001 -0.00003 0.00014 0.00011 -0.00006 -0.00006 0.00003 0.00003 -0.00004 -0.00001 0.00003 0.00005 -0.00007 -0.00006 0.00007 0.00008 0.00001 0.00002 0.00004 0.00005 0.00000 0.00005 0.00008 0.00013 -0.00004 0.00000 0.00009 0.00013 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00011 0.00023 0.00006 0.00018 -0.00006 -0.00019 -0.00010 -0.00023 2.77423 1.87405 2.37994 2.44249 2.43710 2.85288 2.70154 2.70009 2.81326 2.89226 2.90007 2.65834 2.65372 2.81264 2.65908 2.67589 2.67420 2.68410 2.69266 2.67861 2.06849 2.67249 2.06830 2.66585 2.07077 2.67061 2.06649 2.68398 2.07007 2.66058 2.06154 2.06952 2.66290 2.06110 2.67329 2.06990 2.67092 2.07042 2.66481 2.66202 2.06850 2.07029 2.06394 1.89581 1.95461 2.13596 2.19262 2.16214 2.05522 2.06582 1.95076 1.93103 1.86836 1.77821 1.97353 1.96317 1.92453 2.24502 2.11350 1.91328 2.12567 2.24423 2.09170 2.10040 2.08876 2.21110 2.21808 1.85401 2.10838 2.09732 2.07745 2.05475 2.11554 2.11286 2.05320 2.09951 2.13047 2.09731 2.09483 2.09100 2.09484 2.08036 2.10782 2.11383 2.08598 2.08337 2.06905 2.12097 2.09309 2.10541 2.09261 2.08516 2.10458 2.09241 2.08601 2.09802 2.08941 2.09575 2.09931 2.08877 2.09510 2.06149 2.06809 2.15359 2.11508 2.07805 2.09004 2.08809 2.09659 2.09850 2.04658 2.09554 2.14106 -1.15598 0.81261 2.95730 2.04810 -0.01416 -2.12526 -1.09520 3.12572 1.01462 -3.13635 0.00727 0.00702 -3.13255 -2.94159 0.19130 0.19805 -2.95224 -3.12991 0.01699 0.01393 -3.12235 -2.06008 1.06342 0.01624 3.13974 2.13453 -1.02516 2.81487 -0.40009 0.65894 -2.55603 -1.34370 1.72452 -0.01295 3.12623 -3.13804 0.00114 -3.12033 0.03047 0.00144 -3.13094 -3.13591 0.00365 0.00831 -3.13532 -0.00229 3.13872 3.13640 -0.00578 3.07619 -0.07626 0.00748 3.13821 -3.07804 0.08308 -0.00969 -3.13176 3.12704 -0.02761 -0.00595 3.12258 -3.12352 0.03904 0.00953 -3.11110 -0.00284 -3.13942 3.12956 -0.00702 0.00087 3.13999 -3.14013 -0.00100 -0.00330 3.13406 -3.13405 0.00331 0.00776 -3.13247 3.12952 -0.01071 0.00171 -3.13742 3.13829 -0.00084 -3.13653 -0.00053 0.01791 -3.12928 -0.00665 3.14141 3.11406 -0.02106 0.00131 3.13924 -3.13604 0.00190 -0.00354 -3.14147 3.13669 -0.00124 3.13946 -0.00553 0.00348 -3.14151 0.00015 -3.13795 3.13523 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.004294 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241920e-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 R41 R42 R43 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 7 29 11 6 6 7 11 12 23 8 10 9 13 11 14 15 16 18 20 17 27 19 28 21 30 22 31 19 32 23 33 34 24 35 25 36 25 37 26 26 38 39 40 1.468 0.9917 1.2594 1.2925 1.2897 1.5096 1.4296 1.4288 1.489 1.5305 1.5347 1.4067 1.4043 1.4884 1.4071 1.416 1.4152 1.4204 1.4249 1.4175 1.0946 1.4142 1.0945 1.4107 1.0958 1.4132 1.0936 1.4203 1.0954 1.4079 1.0909 1.0951 1.4091 1.0907 1.4146 1.0953 1.4134 1.0956 1.4101 1.4087 1.0946 1.0956 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 7 7 11 3 3 4 1 1 1 5 5 8 7 7 9 8 8 11 7 7 15 2 2 5 5 5 18 8 8 17 9 9 19 10 10 21 10 10 22 13 13 19 12 12 23 14 14 17 12 12 24 15 15 25 16 16 25 6 6 18 20 20 26 21 21 22 23 23 24 1 5 5 5 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 25 25 25 26 26 26 29 11 12 12 4 23 23 5 8 10 8 10 10 9 13 13 11 14 14 15 16 16 5 9 9 18 20 20 17 27 27 19 28 28 21 30 30 22 31 31 19 32 32 23 33 33 17 34 34 24 35 35 25 36 36 25 37 37 18 26 26 26 38 38 22 39 39 24 40 40 108.6214 111.9874 122.3829 125.6297 123.8894 117.751 118.3595 111.7737 110.6384 107.0479 101.8875 113.0793 112.4728 110.2653 128.6322 121.0945 109.6243 121.792 128.5835 119.8598 120.3304 119.6761 126.6852 127.0878 106.2269 120.8034 120.1703 119.0244 117.7297 121.2162 121.0519 117.6408 120.2973 122.0619 120.1669 120.0243 119.806 120.0269 119.1912 120.7722 121.1124 119.5128 119.3742 118.5425 121.5253 119.9281 120.6304 119.8934 119.4761 120.5877 119.8854 119.5159 120.2085 119.712 120.0791 120.2806 119.679 120.0403 118.1064 118.4857 123.4071 121.1868 119.0636 119.7485 119.6388 120.1262 120.2346 117.2495 120.0757 122.6745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 29 29 29 11 11 11 12 12 12 7 7 12 12 7 7 11 11 3 3 4 4 1 1 5 5 10 10 1 1 5 5 8 8 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 7 7 16 16 7 7 15 15 5 5 20 20 5 5 18 18 8 8 27 27 9 9 28 28 10 10 30 30 10 10 31 31 13 13 32 32 12 12 33 33 12 12 35 35 15 15 36 36 16 16 37 37 6 6 18 18 20 20 38 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 23 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 5 8 10 1 8 10 1 8 10 2 9 2 9 18 20 18 20 18 26 18 26 9 13 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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|-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 0 332.22499999999974 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AuxInfo=1/0/N:25,21,22,19,17,24,15,16,20,26,14,13,18,10,12,23,9,8,11,7,5,6,2,1,3,4/E:(2,3)(7,8)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:40OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s1s5;s7;s8;s7;s2s5s9;s5;s8;s9;s10;s10;s13;s12;s14s17;s12;s15;s16;s6s18;s20;s21s22;s23s24;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594691 0.000000 7.780546 6.077911 0.000000 7.233489 4.308409 2.278751 0.000000 2.465419 2.404436 6.094996 5.089859 0.000000 6.840781 4.793500 1.292514 1.289657 4.962146 0.000000 1.468028 3.654381 7.379294 6.552918 1.509644 6.323625 0.000000 2.466086 3.581514 8.443621 7.275333 2.360827 7.284535 1.530544 0.000000 3.429358 2.462158 8.033889 6.557850 2.334192 6.794382 2.410983 1.406700 0.000000 2.414813 4.700456 7.630384 7.029469 2.539812 6.680668 1.534673 2.548232 3.540556 0.000000 3.461434 1.259408 6.564891 5.093700 1.429647 5.318451 2.437013 2.366535 1.488396 3.567273 0.000000 3.123528 3.018194 4.813391 4.186817 1.428814 3.785806 2.575073 3.744584 3.725786 3.150509 2.542700 0.000000 3.190590 4.856754 9.829188 8.669345 3.743749 8.680658 2.645438 1.404294 2.447705 3.250086 3.702664 5.090021 0.000000 4.668165 3.126891 9.096691 7.405187 3.709670 7.823183 3.754800 2.458544 1.407122 4.786307 2.609142 5.060066 2.873281 0.000000 3.724405 4.682887 7.332862 6.636736 2.958982 6.382370 2.554249 3.272300 3.893873 1.416006 3.756748 3.393366 4.023193 5.028095 0.000000 2.736020 6.046965 8.567888 8.225306 3.784436 7.736012 2.559563 3.471518 4.695882 1.415160 4.876436 4.236674 3.737110 5.864881 2.447851 0.000000 4.476105 5.215926 10.720458 9.330085 4.712871 9.510985 3.888447 2.415304 2.790789 4.558122 4.263073 6.128736 1.417476 2.462540 5.115738 5.111551 0.000000 4.496871 2.866012 3.643630 2.766925 2.477420 2.484790 3.866775 4.809956 4.430393 4.403104 2.998896 1.420396 6.204424 5.594966 4.315938 5.560639 7.081267 0.000000 5.079793 4.517289 10.398136 8.777498 4.702538 9.138105 4.319183 2.804916 2.413822 5.186837 3.845452 6.119158 2.471233 1.414248 5.539790 6.020919 1.420287 6.828215 0.000000 3.013387 4.420717 5.010374 5.013324 2.473525 4.273400 2.963469 4.419630 4.773138 3.163154 3.813985 1.424920 5.604146 6.165899 3.635342 3.825845 6.824709 2.451916 7.062635 0.000000 4.847677 6.011710 8.020832 7.534559 4.342772 7.204134 3.852906 4.522220 5.220809 2.450071 5.145910 4.586399 5.020839 6.253223 1.410716 2.825592 6.076302 5.411827 6.618927 4.578658 0.000000 4.139013 7.125707 9.161053 8.963369 4.942328 8.424541 3.857583 4.670282 5.844700 2.449759 6.012548 5.240243 4.797518 6.945447 2.823425 1.413195 6.075603 6.446914 7.028777 4.730245 2.444690 0.000000 5.433407 4.203234 2.383227 2.388395 3.748382 1.488952 4.999165 6.104920 5.823289 5.333198 4.402698 2.431169 7.479071 7.002079 5.198858 6.321797 8.430631 1.407863 8.228040 2.784458 6.083017 7.064829 0.000000 4.328702 5.379103 4.172270 4.794368 3.764803 3.769029 4.367993 5.821018 6.095858 4.400608 4.998196 2.461623 7.009491 7.468502 4.672975 4.910411 8.230066 2.831297 8.429675 1.409148 5.379754 5.585430 2.406627 0.000000 5.018283 7.115901 8.915072 8.659719 5.172184 8.190647 4.367029 5.104245 6.067669 2.834062 6.128888 5.391103 5.354435 7.116683 2.449392 2.451366 6.507198 6.388883 7.295762 5.059064 1.414633 1.413412 6.964681 5.802754 0.000000 5.411541 5.319895 2.765050 3.651307 4.292425 2.491603 5.245988 6.570473 6.567897 5.376212 5.266014 2.863793 7.866958 7.859088 5.389296 6.091246 8.974573 2.481233 8.973526 2.454796 6.103443 6.729146 1.410097 1.408708 6.739903 0.000000 3.182000 5.761203 10.306491 9.339368 4.295918 9.223595 2.938794 2.182542 3.444142 3.190226 4.547699 5.510552 1.094599 3.967843 4.124496 3.240929 2.192722 6.750616 3.466252 5.764955 4.917573 4.207657 7.931188 7.137753 4.956565 8.141053 0.000000 5.514579 2.950417 9.018833 7.146247 4.222265 7.729761 4.583312 3.445934 2.175275 5.638555 2.895785 5.438434 3.967549 1.094495 5.736768 6.809057 3.466034 5.710922 2.200310 6.677390 6.967302 7.874951 7.097519 7.892214 7.947863 8.102887 5.062085 0.000000 0.991718 4.431314 8.009687 7.333769 2.699699 7.032704 2.017020 2.546009 3.277674 3.277152 3.382857 3.460719 3.234368 4.379921 4.513010 3.681188 4.326293 4.705224 4.801852 3.556764 5.720281 5.092034 5.701024 4.832024 5.963701 5.798322 3.394655 5.169529 0.000000 4.113849 3.879273 6.802837 5.848362 2.641609 5.764664 2.756367 3.277159 3.483047 2.181434 3.143253 3.099532 4.230346 4.553609 1.095801 3.441940 5.136471 3.740921 5.273450 3.732193 2.174325 3.919201 4.731986 4.737992 3.440532 5.193775 4.593680 5.096978 4.747319 0.000000 2.346086 6.392010 8.995038 8.711067 4.091196 8.181747 2.750110 3.611737 4.924142 2.169814 5.186454 4.570875 3.728894 6.066075 3.434256 1.093552 5.123697 5.970632 6.131401 4.041496 3.919032 2.185019 6.721225 5.133708 3.446357 6.412177 3.086354 7.050868 3.214479 4.339426 0.000000 5.257299 6.304326 11.791030 10.421348 5.752910 10.590036 4.806145 3.411545 3.886155 5.325196 5.357413 7.154133 2.176936 3.447909 5.900906 5.666571 1.095437 8.150262 2.177959 7.764240 6.712794 6.510990 9.486261 9.171833 6.992507 9.979604 2.521775 4.366393 5.117498 6.023199 5.606673 0.000000 5.034798 2.151012 3.962400 2.419069 2.738841 2.679054 4.233625 4.860864 4.177540 4.898523 2.702068 2.197279 6.255858 5.147751 4.687789 6.180596 6.939437 1.090913 6.476289 3.453687 5.834878 7.088868 2.169028 3.921711 6.946318 3.456859 6.948558 5.075699 5.120304 3.908741 6.625377 8.029943 0.000000 6.145628 5.270993 11.271254 9.539361 5.737182 9.995330 5.413446 3.899918 3.413109 6.254640 4.768859 7.138786 3.455496 2.177901 6.538968 7.063841 2.178824 7.760501 1.095145 8.128711 7.560866 8.021421 9.167285 9.484149 8.247643 9.976945 4.361855 2.541146 5.814478 6.227400 7.166784 2.496489 7.317472 0.000000 2.304177 4.958235 6.074972 6.082531 2.702349 5.363802 2.596200 4.114436 4.771734 2.673159 4.118857 2.183744 5.115454 6.170898 3.497241 3.011517 6.432706 3.441976 6.877682 1.090683 4.377242 3.999458 3.874863 2.165566 4.592243 3.435219 5.097246 6.833492 3.013012 3.879054 3.056228 7.284808 4.363121 7.966477 0.000000 5.829006 6.341296 8.063247 7.533496 4.987258 7.281971 4.725492 5.289746 5.791148 3.440388 5.637068 5.145487 5.818615 6.722411 2.172939 3.920930 6.737655 5.734619 7.142706 5.259884 1.095349 3.438859 6.330664 5.920703 2.180412 6.444895 5.812406 7.324090 6.664550 2.498301 5.014337 7.374524 6.054936 8.016465 5.228008 0.000000 4.760029 8.138677 9.993008 9.933511 5.897053 9.324662 4.732599 5.513900 6.768635 3.440322 6.998172 6.156776 5.473377 7.838154 3.919040 2.175040 6.736465 7.397138 7.807889 5.493799 3.439051 1.095625 7.939626 6.250810 2.179125 7.471416 4.718640 8.808886 5.687074 5.014810 2.515223 7.045327 8.092208 8.776238 4.659520 4.346694 0.000000 4.723033 6.416814 4.840462 5.770330 4.635562 4.657913 4.983788 6.493581 6.934380 4.850831 5.946677 3.445971 7.571264 8.328468 5.223369 5.062476 8.864880 3.925794 9.196731 2.163902 5.746454 5.598766 3.406508 1.094610 5.924385 2.170916 7.555644 8.826042 5.286405 5.471984 5.185181 9.745652 5.016276 10.270974 2.478324 6.335010 6.096029 0.000000 6.080167 8.122023 9.588900 9.441575 6.236733 8.945879 5.462450 6.158769 7.107519 3.929607 7.174069 6.383493 6.324213 8.105061 3.441871 3.444606 7.417222 7.306285 8.230242 5.991912 2.181084 2.181146 7.780213 6.593519 1.095551 7.488544 5.870090 8.922862 7.033409 4.344496 4.354048 7.821556 7.868298 9.139778 5.546780 2.513481 2.513549 6.621128 0.000000 6.419829 6.306166 2.422454 3.973552 5.384251 2.692248 6.316303 7.658819 7.652665 6.371763 6.330436 3.955537 8.946081 8.931461 6.334818 6.997792 10.064943 3.458773 10.060807 3.457917 6.919653 7.528855 2.173674 2.199676 7.497619 1.092187 9.190854 9.140739 6.806698 6.157870 7.309845 11.066222 4.338587 11.058587 4.354180 7.188876 8.206115 2.541671 8.155183 0.000000 0.3054998 0.1523329 0.1167860 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= 277 277 277 277 278 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 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= 14662 LenP2D= 46499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.89D-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= 277 278 278 278 278 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.81017374009 -1178.69623689458 0.113936845506 -1179.20658145858 -0.510344563999 -1179.22880304857 -0.022221589988 -1179.34058472010 -0.111781671527 -1179.35071702347 -0.010132303378 -1179.35190331348 -0.001186290011 -1179.35288952388 -0.000986210399 -1179.35301917094 -0.000129647054 -1179.35303475345 -0.000015582517 -1179.35300083090 0.000033922554 -1179.35300093630 -0.000000105395 -1179.35300115362 -0.000000217329 -1179.35300134292 -0.000000189294 -1179.35300139716 -0.000000054240 -1179.35300140354 -0.000000006379 -1179.35300140459 -0.000000001053 -1179.35300140457 0.000000000019 -1179.35300140462 -0.000000000053 -1179.35300140 19 1.175077444028e+03 -7.215114093990e+03 2.628744981891e+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. 3.01306947e+00 -1.40483028e+00 9.78985239e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 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 0.004953271 -0.012620457 0.027587728 -0.043064544 0.062567153 -0.023600024 -0.087921422 -0.028799722 0.021002670 0.026677763 0.067737519 -0.063602898 0.005827114 -0.001544611 -0.008560829 0.051358727 -0.032757601 0.035634610 -0.006684255 0.017137242 -0.004566668 -0.020140867 0.006728510 -0.006310533 -0.008805617 -0.013248754 0.004863095 -0.001421226 0.004490100 0.002210323 0.039827494 -0.061452653 0.023490098 0.013783569 0.004836338 -0.000396440 0.009884556 -0.007211709 0.002973088 0.004710284 0.012649721 -0.004597445 -0.000589405 0.005868781 -0.003675669 0.003321574 -0.000350065 0.010405726 0.010165365 -0.010547278 0.004533503 -0.000962820 0.012391134 -0.011334326 0.000181194 0.014995676 -0.005891554 0.010276699 -0.006989253 0.005655533 -0.002031602 0.001283512 -0.009968030 0.001795547 -0.008143482 0.003778954 0.006312712 -0.004026962 0.004914586 -0.003693341 -0.005987810 0.003427836 0.000317809 -0.010610225 -0.004983549 -0.014804763 -0.003555132 0.001250703 0.001117347 -0.003226852 0.000839872 -0.001508084 0.001834678 -0.000729897 0.001412901 0.004142933 -0.000941065 -0.000955600 0.003331095 -0.001497743 -0.000219588 0.001059168 -0.000250476 0.002877839 -0.000049590 -0.000060509 -0.001915321 -0.006152726 0.004363465 0.002500206 0.001706932 -0.000816694 -0.002237826 0.002609014 -0.001793721 -0.000856683 -0.000196973 -0.003879722 0.000794530 -0.003688869 0.002140676 -0.000199588 -0.001732052 0.001281325 -0.000044279 -0.003688477 -0.002109480 -0.000039670 0.001211744 -0.000786520 0.087921422 0.018346541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1179.37556700381 -1179.37565818251 -0.000091178701 -1179.37565690890 0.000001273610 -1179.37558762060 0.000069288301 -1179.37556412955 0.000023491053 -1179.37558725567 -0.000023126122 -1179.37558868831 -0.000001432640 -1179.37558886999 -0.000000181682 -1179.37558887263 -0.000000002640 -1179.37558887312 -0.000000000487 -1179.37558887321 -0.000000000093 -1179.37558887318 0.000000000026 -1179.37558887 12 1.173779052809e+03 -7.170734532338e+03 2.607342387541e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802051 -18.792350 -18.791824 -18.765028 -14.202585 -14.068868 -10.039780 -10.027970 -9.978257 -9.969906 -9.947970 -9.942866 -9.939732 -9.939398 -9.939105 -9.937989 -9.936851 -9.929479 -9.929057 -9.927378 -9.926309 -9.923698 -9.922935 -9.922678 -9.922437 -9.921317 -1.101332 -0.988762 -0.970967 -0.945748 -0.894140 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80.066734 80.071265 105.851736 105.845505 105.842175 105.838479 1.173779052809D+03 PT8351.600S 2018-01-30T01:00:33.000+01:00 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 N N 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 -0.434401 -0.185422 -0.188479 -0.177123 -0.360656 0.029731 -0.083446 0.368785 0.047835 0.443196 0.051898 0.464676 -0.406454 -0.370816 -0.378582 -0.402500 -0.213425 -0.502189 -0.223575 -0.336980 -0.228874 -0.221687 0.359798 -0.206672 -0.241651 -0.400296 0.267075 0.273108 0.367312 0.247380 0.286802 0.238538 0.338861 0.241302 0.309968 0.235636 0.233580 0.238393 0.235848 0.283506 0.00000 -14.06887 -10.03978 -10.02797 -9.97826 -9.96991 -9.94797 -9.94287 -9.93973 -9.93940 -9.93910 -9.93799 -9.93685 -9.92948 -9.92906 -9.92738 -9.92631 -9.92370 -9.92293 -9.92268 -9.92244 -9.92132 -1.10133 -0.98876 -0.97097 -0.94575 -0.89414 -0.82241 -0.80420 -0.79578 -0.74968 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13235 0.85939 0.94427 0.92631 1.34276 1.12844 0.96856 0.52647 0.33824 0.25350 1.13253 0.85914 0.97538 0.86206 1.23612 1.10442 1.03420 0.35906 0.30235 0.35913 1.13276 0.85883 0.99075 0.92979 0.93592 1.20671 1.14407 0.21968 0.39712 0.39598 1.13276 0.85882 0.99217 0.92984 1.34240 0.93979 1.00299 0.43219 0.24988 0.31745 1.15922 0.83090 0.81129 0.78538 0.94995 0.98902 1.13014 0.13016 0.14845 0.39257 1.15967 0.83045 0.89522 0.65057 0.97697 0.96328 0.96472 0.12304 0.16892 0.24819 1.17449 0.81362 0.73512 0.65242 0.83216 0.90869 0.74766 0.08384 0.12242 0.03392 1.17433 0.81367 0.74992 0.42767 0.92037 0.88347 0.80586 -0.12370 -0.16196 0.16566 1.17429 0.81373 0.74869 0.49576 0.90517 0.91006 0.81569 0.00361 -0.09276 0.16795 1.17437 0.81389 0.75100 0.41584 0.81194 0.87443 0.90884 0.16783 -0.16692 -0.17892 1.17451 0.81378 0.78753 0.24988 0.91723 0.81545 0.76224 0.11942 0.14755 0.16742 1.17436 0.81405 0.76312 0.31780 0.82462 0.90049 0.85409 -0.09914 -0.06386 0.07112 1.17436 0.81399 0.75201 0.55783 0.91356 0.91998 0.78558 0.04241 0.19728 0.22460 1.17439 0.81399 0.75442 0.56838 0.91828 0.91835 0.77305 0.05643 0.17552 0.20752 1.17437 0.81399 0.75103 0.55820 0.78285 0.93281 0.90172 0.21718 0.14085 0.08837 1.17438 0.81403 0.75117 0.56724 0.77377 0.90206 0.94062 0.23231 0.01546 0.22413 1.17444 0.81412 0.75864 0.52645 0.94404 0.88284 0.76721 0.14911 0.00258 0.19414 1.17431 0.81395 0.74822 0.62199 0.89543 0.91890 0.82219 0.07854 0.20663 0.21613 1.17443 0.81414 0.75686 0.53745 0.92571 0.89821 0.77564 0.04293 0.08629 0.20853 1.17436 0.81398 0.75572 0.56595 0.95203 0.86232 0.80718 0.02704 0.14828 0.20600 1.17441 0.81412 0.75612 0.53065 0.77299 0.90400 0.92768 0.21818 -0.02608 0.15536 1.17441 0.81413 0.75474 0.53122 0.77415 0.92403 0.90630 0.22932 0.11205 -0.00068 1.17440 0.81387 0.76580 0.38864 0.85656 0.87146 0.84344 -0.15204 -0.05789 0.10352 1.17439 0.81409 0.75288 0.55376 0.91256 0.88517 0.81573 -0.05531 0.16393 0.19633 1.17443 0.81415 0.75643 0.54297 0.76800 0.92702 0.90489 0.20589 0.11428 0.03026 1.17437 0.81404 0.75386 0.57531 0.96550 0.85417 0.79947 0.15750 0.12757 0.17116 0.51283 0.22346 0.51030 0.21439 0.48214 0.15374 0.51461 0.23669 0.51191 0.20904 0.51444 0.24914 0.49596 0.14973 0.51428 0.24613 0.51166 0.18137 0.51515 0.25142 0.51562 0.25453 0.51444 0.24866 0.51524 0.25134 0.50675 0.20552 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 N N 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 -0.420265 -0.224382 -0.211619 -0.198291 -0.327075 0.018964 -0.104349 0.344708 0.057808 0.427708 0.044983 0.443358 -0.381604 -0.360332 -0.361369 -0.395182 -0.213563 -0.496286 -0.220182 -0.312858 -0.227448 -0.219682 0.392248 -0.213533 -0.238313 -0.392948 0.263716 0.275302 0.364120 0.248699 0.279047 0.236421 0.354314 0.239596 0.306969 0.233429 0.229849 0.236895 0.233422 0.287723 0.00000 3.26694315e+00 -1.66474759e+00 9.93630543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3037 -4.2314 2.5256 9.6558 -161.9075 -145.6575 -143.4390 19.9004 -7.3071 4.7680 -11.5728 4.6772 6.8956 19.9004 -7.3071 4.7680 276.8777 -72.6251 -6.5668 66.4938 -41.4299 54.8241 3.9735 -17.9972 0.7384 -20.5739 -8303.8148 -3407.3101 -913.7249 717.1716 -245.5445 199.3129 84.3178 10.9646 107.8569 -1832.9578 -1469.9266 -723.2685 4.7008 -105.9837 76.4868 0 -1179.3755889 4.144E-9 3.292E-5 -8.6040975,3.4773646,5.1267329,14.7954585,-5.4326824,3.5449099 C01 [X(C20H14N2O4)] 3.2669431 -1.6647476 0.9936305 @ 0.000025767 0.000000382 0.000053675 0.000012555 -0.000012302 0.000011427 0.000009181 0.000008092 -0.000027316 -0.000023223 -0.000019551 -0.000005993 0.000028173 0.000038332 -0.000011611 0.000088180 -0.000037018 0.000096347 0.000024645 -0.000018728 -0.000047033 -0.000010383 -0.000014535 0.000008509 -0.000004846 0.000024261 -0.000008997 -0.000001090 -0.000004943 0.000054958 -0.000047266 -0.000010076 -0.000028139 -0.000041398 -0.000002371 -0.000008675 0.000005136 -0.000000865 -0.000012341 0.000011640 0.000001429 0.000003664 -0.000000245 0.000009883 -0.000010271 -0.000012095 0.000032009 0.000010369 0.000000880 -0.000014526 0.000004889 0.000083130 -0.000041263 0.000026667 -0.000010557 0.000013169 -0.000012709 0.000029535 0.000002969 0.000006478 -0.000007936 0.000009281 -0.000006323 0.000001546 -0.000019998 -0.000012942 -0.000188795 0.000118646 -0.000118513 -0.000035575 -0.000006599 -0.000007009 0.000003738 -0.000011008 0.000011685 0.000080453 -0.000039339 0.000054501 -0.000006927 -0.000002499 0.000003103 -0.000007778 0.000000736 -0.000006223 -0.000017311 -0.000008145 -0.000013898 -0.000003433 0.000001200 -0.000000186 0.000003003 -0.000005532 -0.000003559 0.000002060 0.000008251 -0.000007508 0.000003117 0.000005357 0.000002499 0.000005289 -0.000003776 -0.000005113 0.000004179 0.000000539 -0.000001717 -0.000000994 -0.000005502 0.000001267 0.000001608 0.000000928 0.000004774 0.000001883 0.000005702 0.000007271 -0.000000794 -0.000003259 0.000001254 -0.000005052 0.000000667 -0.000007261 332.22499999999974 AuxInfo=1/0/N:25,21,22,19,17,24,15,16,20,26,14,13,18,10,12,23,9,8,11,7,5,6,2,1,3,4/E:(2,3)(7,8)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:40OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s1s5;s7;s8;s7;s2s5s9;s5;s8;s9;s10;s10;s13;s12;s14s17;s12;s15;s16;s6s18;s20;s21s22;s23s24;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000246360 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:25,21,22,19,17,24,15,16,20,26,14,13,18,10,12,23,9,8,11,7,5,6,2,1,3,4/E:(2,3)(7,8)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:40OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s1s5;s7;s8;s7;s2s5s9;s5;s8;s9;s10;s10;s13;s12;s14s17;s12;s15;s16;s6s18;s20;s21s22;s23s24;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32541.inp" -scrdir="/scratch/" chk=000246360-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 000246360 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 14 14 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 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 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 2 2 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| 0.000155 0.000050 0.036157 0.010901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.278667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2210.2375177141 288 680 288 90 90 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 0 332.22499999999974 AuxInfo=1/0/N:25,21,22,19,17,24,15,16,20,26,14,13,18,10,12,23,9,8,11,7,5,6,2,1,3,4/E:(2,3)(7,8)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:40OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s1s5;s7;s8;s7;s2s5s9;s5;s8;s9;s10;s10;s13;s12;s14s17;s12;s15;s16;s6s18;s20;s21s22;s23s24;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594691 0.000000 7.780546 6.077911 0.000000 7.233489 4.308409 2.278751 0.000000 2.465419 2.404436 6.094996 5.089859 0.000000 6.840780 4.793500 1.292514 1.289657 4.962146 0.000000 1.468027 3.654382 7.379295 6.552919 1.509644 6.323626 0.000000 2.466086 3.581514 8.443622 7.275334 2.360827 7.284534 1.530544 0.000000 3.429358 2.462157 8.033889 6.557850 2.334192 6.794381 2.410983 1.406700 0.000000 2.414812 4.700455 7.630384 7.029470 2.539811 6.680667 1.534673 2.548232 3.540556 0.000000 3.461433 1.259408 6.564892 5.093700 1.429648 5.318451 2.437013 2.366534 1.488396 3.567272 0.000000 3.123528 3.018194 4.813391 4.186817 1.428814 3.785806 2.575074 3.744584 3.725786 3.150508 2.542701 0.000000 3.190590 4.856754 9.829188 8.669345 3.743749 8.680657 2.645438 1.404294 2.447705 3.250085 3.702664 5.090021 0.000000 4.668165 3.126890 9.096690 7.405187 3.709670 7.823182 3.754800 2.458544 1.407122 4.786307 2.609142 5.060066 2.873282 0.000000 3.724405 4.682887 7.332863 6.636737 2.958982 6.382370 2.554249 3.272300 3.893873 1.416007 3.756748 3.393366 4.023193 5.028095 0.000000 2.736021 6.046965 8.567888 8.225306 3.784436 7.736012 2.559563 3.471518 4.695883 1.415160 4.876436 4.236674 3.737110 5.864882 2.447852 0.000000 4.476105 5.215926 10.720458 9.330086 4.712871 9.510985 3.888447 2.415304 2.790789 4.558122 4.263072 6.128736 1.417476 2.462541 5.115737 5.111551 0.000000 4.496870 2.866012 3.643631 2.766926 2.477419 2.484790 3.866776 4.809955 4.430392 4.403104 2.998896 1.420396 6.204424 5.594965 4.315937 5.560639 7.081267 0.000000 5.079793 4.517289 10.398137 8.777499 4.702538 9.138105 4.319183 2.804917 2.413822 5.186837 3.845452 6.119159 2.471233 1.414249 5.539790 6.020920 1.420287 6.828215 0.000000 3.013387 4.420717 5.010374 5.013325 2.473525 4.273399 2.963470 4.419630 4.773138 3.163154 3.813986 1.424920 5.604147 6.165899 3.635343 3.825845 6.824709 2.451915 7.062636 0.000000 4.847677 6.011711 8.020833 7.534560 4.342772 7.204135 3.852906 4.522220 5.220809 2.450071 5.145910 4.586399 5.020839 6.253223 1.410717 2.825592 6.076302 5.411828 6.618928 4.578659 0.000000 4.139013 7.125707 9.161053 8.963369 4.942328 8.424541 3.857582 4.670282 5.844700 2.449759 6.012547 5.240242 4.797518 6.945446 2.823426 1.413194 6.075603 6.446913 7.028777 4.730245 2.444690 0.000000 5.433407 4.203233 2.383227 2.388395 3.748381 1.488952 4.999165 6.104919 5.823289 5.333198 4.402698 2.431169 7.479071 7.002078 5.198858 6.321797 8.430631 1.407863 8.228040 2.784458 6.083017 7.064829 0.000000 4.328702 5.379103 4.172270 4.794368 3.764803 3.769029 4.367994 5.821018 6.095859 4.400608 4.998196 2.461623 7.009491 7.468503 4.672975 4.910411 8.230066 2.831297 8.429676 1.409148 5.379755 5.585430 2.406627 0.000000 5.018283 7.115901 8.915072 8.659719 5.172183 8.190647 4.367028 5.104245 6.067669 2.834062 6.128888 5.391103 5.354434 7.116683 2.449392 2.451365 6.507197 6.388883 7.295762 5.059065 1.414633 1.413412 6.964681 5.802755 0.000000 5.411540 5.319894 2.765050 3.651307 4.292424 2.491602 5.245988 6.570473 6.567896 5.376212 5.266014 2.863792 7.866957 7.859087 5.389296 6.091246 8.974573 2.481233 8.973526 2.454795 6.103444 6.729145 1.410097 1.408708 6.739903 0.000000 3.182001 5.761203 10.306491 9.339368 4.295918 9.223595 2.938794 2.182542 3.444143 3.190227 4.547698 5.510553 1.094599 3.967843 4.124497 3.240930 2.192722 6.750616 3.466252 5.764956 4.917573 4.207657 7.931188 7.137754 4.956565 8.141054 0.000000 5.514579 2.950417 9.018833 7.146247 4.222265 7.729761 4.583312 3.445934 2.175274 5.638554 2.895785 5.438434 3.967549 1.094494 5.736768 6.809057 3.466033 5.710922 2.200310 6.677390 6.967302 7.874951 7.097519 7.892214 7.947863 8.102887 5.062084 0.000000 0.991718 4.431313 8.009687 7.333769 2.699699 7.032703 2.017019 2.546009 3.277674 3.277152 3.382857 3.460719 3.234368 4.379920 4.513011 3.681189 4.326293 4.705223 4.801852 3.556764 5.720281 5.092034 5.701024 4.832024 5.963701 5.798322 3.394655 5.169528 0.000000 4.113849 3.879274 6.802838 5.848363 2.641609 5.764664 2.756367 3.277158 3.483047 2.181434 3.143253 3.099532 4.230346 4.553608 1.095801 3.441940 5.136471 3.740921 5.273450 3.732194 2.174326 3.919201 4.731986 4.737993 3.440532 5.193775 4.593680 5.096978 4.747319 0.000000 2.346086 6.392010 8.995038 8.711067 4.091195 8.181746 2.750109 3.611737 4.924142 2.169813 5.186453 4.570875 3.728894 6.066074 3.434256 1.093552 5.123697 5.970631 6.131401 4.041496 3.919031 2.185019 6.721224 5.133708 3.446357 6.412177 3.086354 7.050867 3.214479 4.339426 0.000000 5.257300 6.304326 11.791030 10.421349 5.752910 10.590036 4.806145 3.411545 3.886155 5.325197 5.357413 7.154134 2.176936 3.447910 5.900906 5.666571 1.095437 8.150263 2.177960 7.764241 6.712794 6.510990 9.486261 9.171834 6.992506 9.979603 2.521775 4.366393 5.117499 6.023198 5.606674 0.000000 5.034798 2.151012 3.962400 2.419069 2.738841 2.679053 4.233627 4.860864 4.177540 4.898523 2.702068 2.197279 6.255858 5.147750 4.687789 6.180597 6.939437 1.090913 6.476289 3.453688 5.834879 7.088869 2.169028 3.921712 6.946318 3.456859 6.948559 5.075699 5.120304 3.908741 6.625377 8.029943 0.000000 6.145628 5.270993 11.271254 9.539360 5.737182 9.995329 5.413446 3.899918 3.413109 6.254640 4.768859 7.138787 3.455496 2.177902 6.538968 7.063841 2.178825 7.760501 1.095145 8.128712 7.560866 8.021421 9.167285 9.484150 8.247642 9.976945 4.361855 2.541146 5.814478 6.227400 7.166784 2.496490 7.317472 0.000000 2.304177 4.958235 6.074972 6.082531 2.702349 5.363802 2.596200 4.114436 4.771734 2.673159 4.118857 2.183744 5.115454 6.170898 3.497241 3.011517 6.432706 3.441975 6.877682 1.090683 4.377243 3.999459 3.874863 2.165566 4.592244 3.435219 5.097247 6.833492 3.013012 3.879055 3.056227 7.284809 4.363121 7.966478 0.000000 5.829006 6.341296 8.063247 7.533497 4.987257 7.281971 4.725492 5.289746 5.791148 3.440388 5.637067 5.145487 5.818615 6.722411 2.172938 3.920929 6.737655 5.734619 7.142706 5.259884 1.095349 3.438859 6.330663 5.920704 2.180412 6.444895 5.812407 7.324090 6.664550 2.498301 5.014336 7.374524 6.054936 8.016465 5.228008 0.000000 4.760028 8.138677 9.993008 9.933511 5.897052 9.324661 4.732598 5.513900 6.768634 3.440322 6.998172 6.156775 5.473377 7.838154 3.919040 2.175039 6.736465 7.397137 7.807889 5.493799 3.439051 1.095625 7.939626 6.250810 2.179124 7.471415 4.718641 8.808886 5.687074 5.014809 2.515223 7.045327 8.092208 8.776238 4.659520 4.346694 0.000000 4.723033 6.416814 4.840462 5.770330 4.635561 4.657913 4.983788 6.493581 6.934379 4.850831 5.946677 3.445971 7.571264 8.328467 5.223369 5.062476 8.864880 3.925793 9.196731 2.163901 5.746454 5.598766 3.406509 1.094609 5.924385 2.170916 7.555644 8.826041 5.286405 5.471985 5.185181 9.745652 5.016276 10.270973 2.478324 6.335010 6.096029 0.000000 6.080166 8.122023 9.588900 9.441575 6.236732 8.945878 5.462449 6.158768 7.107518 3.929607 7.174068 6.383493 6.324212 8.105061 3.441871 3.444605 7.417222 7.306284 8.230242 5.991912 2.181084 2.181146 7.780212 6.593519 1.095550 7.488543 5.870090 8.922862 7.033408 4.344496 4.354048 7.821555 7.868298 9.139778 5.546780 2.513481 2.513549 6.621127 0.000000 6.419828 6.306166 2.422454 3.973552 5.384251 2.692248 6.316303 7.658819 7.652665 6.371763 6.330436 3.955536 8.946081 8.931461 6.334818 6.997792 10.064942 3.458773 10.060807 3.457917 6.919653 7.528854 2.173675 2.199675 7.497619 1.092187 9.190854 9.140739 6.806698 6.157870 7.309845 11.066222 4.338587 11.058586 4.354179 7.188876 8.206114 2.541671 8.155182 0.000000 C20H14N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:25,21,22,19,17,24,15,16,20,26,14,13,18,10,12,23,9,8,11,7,5,6,2,1,3,4/E:(2,3)(7,8)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:40OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s1s5;s7;s8;s7;s2s5s9;s5;s8;s9;s10;s10;s13;s12;s14s17;s12;s15;s16;s6s18;s20;s21s22;s23s24;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054998 0.1523329 0.1167860 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= 14662 LenP2D= 46499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.89D-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= 277 277 277 278 278 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.81686973286 -1178.11732668335 0.699543049513 -1176.80743538177 1.309891301583 -1179.06791777301 -2.260482391249 -1179.11219959089 -0.044281817871 -1179.18537027979 -0.073170688905 -1179.34969420183 -0.164323922039 -1179.37226425023 -0.022570048398 -1179.37480718709 -0.002542936867 -1179.37552755292 -0.000720365825 -1179.37559165311 -0.000064100190 -1179.37560921592 -0.000017562808 -1179.37562186007 -0.000012644152 -1179.37562635361 -0.000004493537 -1179.37562524854 0.000001105065 -1179.37562557917 -0.000000330625 -1179.37562537684 0.000000202325 -1179.37562546137 -0.000000084533 -1179.37562611341 -0.000000652038 -1179.37562612609 -0.000000012682 -1179.37562612641 -0.000000000317 -1179.37562612649 -0.000000000076 -1179.37562612663 -0.000000000140 -1179.37562613 23 1.173778831817e+03 -7.170734083669e+03 2.607342108011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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. 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047184. 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. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.41D+02 1.00D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 5.04D+02 8.49D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.66D+00 9.41D-02. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.61D-03 3.55D-03. 105 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.10D-07 4.91D-05. 28 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.21D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 9.60D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 616 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.612 -13.528 269.127 -10.943 -30.091 160.711 585.139 -14.766 591.010 -42.340 -136.175 339.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5572.100S 2018-01-30T01:24:11.000+01:00 -18.80204 -18.79235 -18.79182 -18.76504 -14.20258 -14.06887 -10.03979 -10.02797 -9.97826 -9.96991 -9.94797 -9.94286 -9.93973 -9.93940 -9.93912 -9.93799 -9.93686 -9.92948 -9.92906 -9.92738 -9.92631 -9.92371 -9.92294 -9.92268 -9.92244 -9.92133 -1.10133 -0.98876 -0.97097 -0.94575 -0.89414 -0.82241 -0.80420 -0.79579 -0.74968 -0.72830 -0.72170 -0.70353 -0.69260 -0.69116 -0.64879 -0.63713 -0.61951 -0.57822 -0.57300 -0.56487 -0.55079 -0.54228 -0.52469 -0.50789 -0.49256 -0.48631 -0.47376 -0.46082 -0.46008 -0.44991 -0.44317 -0.44126 -0.42954 -0.41894 -0.41624 -0.41490 -0.41237 -0.40884 -0.39891 -0.39137 -0.38573 -0.38053 -0.36691 -0.35834 -0.35196 -0.34369 -0.34040 -0.33849 -0.33743 -0.33187 -0.32106 -0.31418 -0.29568 -0.27412 -0.26090 -0.25814 -0.25666 -0.25284 -0.24869 -0.24307 -0.23800 -0.23122 -0.22737 -0.21864 -0.12993 -0.10384 -0.07713 -0.05835 -0.05516 -0.05007 -0.03943 -0.00857 0.02634 0.05749 0.06724 0.07262 0.07716 0.08380 0.09145 0.09542 0.10139 0.11145 0.11629 0.11744 0.12081 0.12625 0.12911 0.12989 0.13519 0.14203 0.14957 0.15671 0.16118 0.16627 0.17539 0.17862 0.18688 0.19128 0.19833 0.20232 0.21658 0.21743 0.22493 0.22819 0.23111 0.23807 0.24289 0.25000 0.25686 0.26025 0.26637 0.26870 0.27698 0.28020 0.29179 0.29731 0.30124 0.30596 0.31174 0.31439 0.31722 0.32191 0.32556 0.33296 0.33417 0.33786 0.34176 0.34474 0.35183 0.35451 0.35705 0.36484 0.36927 0.37326 0.37804 0.37919 0.38381 0.38576 0.39066 0.39717 0.39884 0.40804 0.41638 0.42438 0.42678 0.43518 0.43773 0.45250 0.45736 0.46700 0.46854 0.48198 0.48791 0.49156 0.49672 0.50604 0.52087 0.52216 0.53160 0.53504 0.54739 0.55782 0.56704 0.57298 0.57948 0.59229 0.59661 0.59880 0.60928 0.61193 0.62577 0.63025 0.63723 0.63979 0.65974 0.66787 0.67833 0.68521 0.68766 0.68866 0.70171 0.71068 0.73255 0.73673 0.75647 0.76476 0.78565 0.80638 0.81784 0.82717 0.84383 0.85056 0.87571 0.88004 0.88633 0.90229 0.91561 0.92330 0.93143 0.93693 0.95138 0.95956 0.96730 0.97538 0.99737 1.00369 1.01417 1.03427 1.04755 1.05804 1.07734 1.09571 1.10955 1.13550 1.15108 1.15855 1.17302 1.17803 1.19602 1.20732 1.22558 1.26036 1.28377 1.31850 1.32419 1.36500 1.38454 1.39563 1.45227 1.47514 1.51582 1.55631 1.57691 1.72332 1.75195 1.76958 22.24117 22.31435 22.36702 22.48558 22.54125 22.54325 22.55254 22.55883 22.56767 22.58824 22.62992 22.63964 22.66142 22.66792 22.67180 22.68658 22.70253 22.75774 22.76544 22.78294 31.35232 31.55346 41.45693 41.52814 41.55207 41.56475 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 N N 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 -0.420328 -0.224313 -0.211612 -0.198292 -0.326929 0.018964 -0.104137 0.344614 0.057860 0.427206 0.044764 0.443229 -0.381490 -0.360307 -0.361373 -0.394993 -0.213617 -0.496133 -0.220177 -0.313009 -0.227408 -0.219653 0.392201 -0.213459 -0.238343 -0.392911 0.263704 0.275309 0.364114 0.248780 0.279017 0.236438 0.354304 0.239600 0.307068 0.233421 0.229860 0.236856 0.233446 0.287728 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 N N C C C C C C C C C C C C C C C C C C C C -0.056214 -0.224313 -0.211612 -0.198292 -0.326929 0.018964 -0.104137 0.344614 0.057860 0.427206 0.044764 0.443229 -0.117786 -0.084998 -0.112593 -0.115976 0.022822 -0.141829 0.019423 -0.005942 0.006013 0.010208 0.392201 0.023397 -0.004896 -0.105183 0.00000 3.42785575e+00 1.39524091e+00 -8.58658983e-01 3.19611696e+02 -1.35283187e+01 2.69127431e+02 -1.09430835e+01 -3.00909644e+01 1.60711272e+02 -5.9677 -0.0008 -0.0007 0.0006 1.5437 4.3287 16.3059 40.4568 42.1908 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 16.2372 40.4003 42.1304 53.3941 56.0346 70.4132 90.7794 136.4193 158.1541 170.6024 176.3575 207.1167 223.7225 253.3731 271.8830 286.6781 322.1952 330.1452 343.5665 369.5801 375.5349 400.7485 403.3787 422.7977 429.8449 470.1472 494.6701 516.1893 537.9233 546.8543 582.6941 598.5884 615.6664 642.9410 659.3912 674.0054 679.8777 687.2089 693.2200 706.7199 709.3383 758.6065 769.4720 781.9192 791.5475 808.8664 837.9267 861.7878 884.6258 892.4207 904.5659 928.0803 937.8650 958.0625 968.3430 983.4702 986.3418 988.1386 990.2763 995.2927 1003.2437 1003.9721 1013.5116 1024.3756 1039.3034 1078.6059 1085.6372 1096.4415 1102.4279 1117.0074 1157.8541 1170.7864 1175.1562 1185.2936 1191.0037 1194.1762 1216.7054 1237.6308 1278.0417 1284.7226 1308.0513 1323.2496 1339.9832 1374.2752 1383.6153 1388.0417 1408.4442 1437.0176 1445.0075 1453.6107 1462.1784 1481.4628 1486.4003 1579.5333 1594.1579 1611.7574 1613.3190 1615.6867 1621.6745 1638.0450 3129.3336 3136.9637 3137.7999 3149.2710 3150.4575 3152.9106 3161.4821 3163.3545 3173.1793 3174.1672 3191.5423 3197.2515 3200.9768 3555.4425 7.6972 5.5848 5.2049 6.9331 5.6526 5.6496 7.4005 5.5028 5.6569 5.4642 6.4963 5.0050 5.6547 4.6841 8.2641 4.9598 5.2701 3.0500 2.9484 2.3607 4.5627 7.6610 2.8990 3.3564 3.6797 4.6796 4.7312 6.7818 7.5823 4.9287 5.3371 6.8070 6.4230 6.4662 8.0181 2.9710 4.1059 4.9253 6.8760 1.9528 5.2416 2.0970 3.0930 3.5617 2.0695 1.5054 6.0574 1.2489 4.4472 1.6879 2.8564 1.4869 1.5226 1.3952 1.4247 4.9758 4.4066 1.5549 5.3258 1.4259 1.3358 1.3396 2.2174 2.7093 3.8373 2.0367 1.6987 2.4813 1.9008 2.0565 1.8857 1.1498 1.0635 1.7743 1.2251 1.3745 5.4717 3.3523 1.7567 1.7368 1.6178 1.5547 2.4572 11.1644 9.0488 7.4673 7.8594 2.2065 3.1352 2.5093 2.6499 2.2916 2.6952 6.7383 6.3411 6.2142 7.5686 7.0005 7.3201 11.8804 1.0851 1.0885 1.0863 1.0937 1.0902 1.0895 1.0956 1.0970 1.1003 1.0986 1.0937 1.0921 1.0955 1.0659 0.0012 0.0054 0.0054 0.0116 0.0105 0.0165 0.0359 0.0603 0.0834 0.0937 0.1190 0.1265 0.1668 0.1772 0.3599 0.2402 0.3223 0.1959 0.2051 0.1900 0.3791 0.7249 0.2779 0.3535 0.4006 0.6094 0.6821 1.0647 1.2927 0.8684 1.0677 1.4370 1.4344 1.5749 2.0540 0.7952 1.1182 1.3704 1.9468 0.5747 1.5539 0.7110 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