Gaussian 09 GINC-KIMIK2031 CBGUSER 000273794 EM64L-G09RevD.01 12-Mar-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 262.19809999999984 0 1 AuxInfo=1/0/N:12,21,19,20,17,18,14,15,11,13,8,7,10,6,4,9,16,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1/rA:38OO1NCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s4;s3s6;s4;s6;s7;s9;s10;s10;s1s2s8;s11;s13s17;s14;s15;s19s20;s4;s8;s8;s3;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23893.inp" -scrdir="/scratch/" chk=000273794.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 000273794 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 16 38 16 7 9 25 5 8 10 22 6 7 9 11 12 16 23 24 13 14 15 17 26 27 28 29 18 30 19 31 20 32 18 33 34 21 35 21 36 37 1.3801 0.9936 1.208 1.4148 1.4087 1.0005 1.4946 1.5468 1.5194 1.1297 1.4453 1.3913 1.4353 1.4063 1.4778 1.4957 1.1147 1.1126 1.4072 1.4073 1.3999 1.3857 1.0891 1.1036 1.1005 1.1004 1.3854 1.0841 1.3948 1.0897 1.3999 1.0908 1.418 1.0882 1.0891 1.4 1.0886 1.396 1.0888 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 9 5 5 5 8 8 10 4 4 6 5 5 9 3 3 5 4 4 4 16 16 23 3 3 6 4 4 14 6 6 17 7 7 7 27 27 28 9 9 18 10 10 19 10 10 20 1 1 2 11 11 18 13 13 17 14 14 21 15 15 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 9 25 25 8 10 22 10 22 22 6 7 7 9 11 11 5 12 12 16 23 24 23 24 24 6 13 13 14 15 15 17 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 2 8 8 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 112.91 108.4449 125.7422 125.8117 108.0906 111.4215 108.8174 114.4592 107.4225 106.4316 126.246 126.1499 107.5881 107.2047 133.8233 118.9711 109.2211 120.4628 130.316 111.3653 109.4533 110.658 108.6125 111.6642 104.8469 107.5411 130.2815 122.1773 117.7781 123.0971 119.1076 118.7526 119.7366 121.5069 111.3501 112.0257 112.1889 106.7344 106.5343 107.6775 117.0836 121.1266 121.7897 120.4782 119.686 119.8307 120.2506 121.0509 118.6981 119.4952 110.0187 130.4807 121.4623 119.9499 118.5873 121.551 119.8131 118.6357 120.1653 119.9035 119.9311 120.4257 119.5615 120.0127 119.5725 120.1277 120.2998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 9 9 25 25 7 7 25 25 8 8 10 10 22 22 5 5 5 10 10 10 22 22 22 5 5 8 8 22 22 4 4 7 7 4 4 6 6 5 5 11 11 5 5 9 9 3 3 3 5 5 5 4 4 23 23 24 24 3 3 6 6 4 4 15 15 4 4 14 14 6 6 26 26 9 9 30 30 10 10 31 31 10 10 32 32 11 11 33 33 14 14 35 35 15 15 36 36 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 16 16 7 7 7 7 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 2 8 5 12 5 12 6 13 6 13 6 7 6 7 6 7 16 23 24 16 23 24 16 23 24 14 15 14 15 14 15 9 11 9 11 3 12 3 12 3 13 3 13 17 26 17 26 27 28 29 27 28 29 1 2 1 2 1 2 18 30 18 30 19 31 19 31 20 32 20 32 18 33 18 33 17 34 17 34 21 35 21 35 21 36 21 36 13 34 13 34 20 37 20 37 19 37 19 37 -0.3524 -179.5912 0.0149 -179.9132 -179.6031 0.4688 -0.0875 179.8423 179.5302 -0.54 -76.0363 102.3231 50.5521 -131.0885 167.5985 -14.042 -157.588 -37.4795 77.5821 77.6135 -162.2779 -47.2164 -40.3198 79.7887 -165.1498 52.1547 -129.372 175.1731 -6.3536 -66.3314 112.1418 178.4944 -1.8712 -0.1159 179.5184 -178.5488 1.37 0.0633 179.9821 0.1247 -179.812 -179.5737 0.4895 179.8992 -0.8107 -0.5001 178.7901 177.2788 -63.2737 57.9758 -2.6322 116.8153 -121.9353 -125.9272 54.9439 113.469 -65.6599 -1.663 179.208 179.935 0.007 -0.144 179.928 178.6071 -2.215 0.071 179.2489 -178.4758 1.3117 -0.0219 179.7656 0.1941 179.9512 -179.083 0.6741 -0.1789 179.9766 179.7486 -0.0959 -0.0986 179.7836 -179.2753 0.6069 0.0004 179.962 -179.792 0.1695 0.1584 -179.9953 -179.6019 0.2443 0.076 -179.9608 -179.8061 0.157 -0.0272 -179.9902 -179.9885 0.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11653 LenP2D= 37878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.64D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00211 0.00449 0.00834 0.00878 0.01387 0.01508 0.01535 0.01568 0.01723 0.01746 0.01796 0.01953 0.01994 0.02042 0.02047 0.02078 0.02084 0.02104 0.02111 0.02118 0.02124 0.02137 0.02142 0.02154 0.02185 0.02248 0.02559 0.04061 0.04373 0.04488 0.05294 0.05806 0.06495 0.07249 0.07383 0.09315 0.13106 0.14814 0.15954 0.15994 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16003 0.16013 0.16023 0.16077 0.16385 0.18709 0.21159 0.21526 0.21996 0.22023 0.22053 0.22679 0.23204 0.23722 0.24036 0.24597 0.24988 0.25022 0.25422 0.25998 0.27284 0.29204 0.30800 0.32183 0.32502 0.32809 0.33253 0.33400 0.33630 0.33766 0.34383 0.34767 0.34868 0.34927 0.34958 0.34977 0.35027 0.35098 0.35323 0.35574 0.36066 0.37041 0.38938 0.41457 0.41601 0.41970 0.42078 0.42606 0.43197 0.43689 0.45382 0.45880 0.46118 0.46274 0.46391 0.46918 0.47052 0.47855 0.48708 0.51729 0.89232 RFO step: Lambda=-1.22491808D-07. 1 2 0.00092972 0.00000097 0.00000082 0.00000006 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 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 2.65611 1.88330 2.36354 2.66304 2.64462 1.92337 2.86992 2.94510 2.91459 2.09641 2.75228 2.64819 2.71981 2.68495 2.84097 2.86535 2.09158 2.08169 2.66721 2.68328 2.67811 2.66221 2.06926 2.08222 2.09268 2.09300 2.66531 2.07118 2.66424 2.07280 2.67480 2.06999 2.69471 2.07057 2.07082 2.67475 2.07130 2.66726 2.07144 2.07078 1.90270 1.91769 2.17494 2.19055 1.92552 1.96326 1.88118 1.98632 1.84130 1.85772 2.21255 2.19970 1.86973 1.87390 2.33788 2.07140 1.89635 2.09769 2.28912 1.96352 1.87987 1.96364 1.86037 1.92381 1.86642 1.86710 2.27570 2.14039 2.06625 2.15384 2.06290 2.07757 2.10456 2.10085 1.93385 1.95087 1.95176 1.87622 1.87243 1.87487 2.04916 2.12382 2.11021 2.11493 2.07633 2.09182 2.10861 2.10683 2.06775 2.12341 1.95442 2.20501 2.11530 2.08814 2.07972 2.11251 2.08585 2.08482 2.09697 2.09143 2.09478 2.10149 2.08702 2.09467 2.08147 2.10045 2.10126 0.00412 -3.11105 0.00211 -3.13279 -3.13521 0.01308 -0.00316 3.13765 3.13412 -0.00826 -1.26029 1.82184 0.97825 -2.22280 3.02078 -0.18026 -2.79132 -0.74622 1.30635 1.26599 -2.97210 -0.91952 -0.76414 1.28096 -2.94965 0.92058 -2.24280 3.12680 -0.03658 -1.13588 1.98393 3.08955 -0.05723 -0.00174 3.13466 -3.09194 0.04196 -0.00018 3.13373 0.00298 -3.13790 -3.13435 0.00796 3.13834 -0.02512 -0.00890 3.11082 -3.10003 -1.00778 1.09510 0.04999 2.14224 -2.03806 -2.44001 0.72950 1.78653 -1.32715 -0.23292 2.93659 -3.14136 0.00096 -0.00066 -3.14152 3.11749 -0.03978 -0.00347 3.12245 -3.11906 0.02255 0.00078 -3.14080 0.00297 3.13795 -3.11679 0.01818 -0.00557 3.14119 3.13530 -0.00112 0.00315 3.14075 -3.12263 0.01497 0.00223 -3.14020 -3.13937 0.00137 0.00453 3.14095 -3.13048 0.00595 -0.00007 3.13912 -3.13767 0.00153 -0.00258 3.14141 3.13986 0.00066 -0.00020 -0.00002 0.00012 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00001 0.00016 0.00001 0.00006 -0.00006 -0.00008 0.00031 -0.00017 0.00005 -0.00003 -0.00001 0.00005 -0.00007 0.00001 -0.00022 -0.00003 0.00000 -0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00011 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00016 0.00015 0.00012 -0.00004 -0.00015 0.00007 0.00007 -0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00021 -0.00004 -0.00029 0.00027 0.00021 0.00011 -0.00005 0.00009 -0.00004 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0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00008 0.00000 -0.00031 -0.00008 0.00019 0.00042 0.00054 0.00020 0.00003 -0.00031 0.00051 0.00057 0.00051 0.00057 0.00054 0.00060 -0.00009 -0.00013 -0.00026 -0.00003 -0.00007 -0.00020 -0.00012 -0.00016 -0.00029 0.00074 0.00070 0.00075 0.00071 0.00077 0.00073 0.00042 0.00013 0.00037 0.00008 -0.00009 -0.00035 -0.00004 -0.00031 -0.00055 -0.00025 -0.00031 -0.00001 0.00035 0.00019 0.00003 -0.00013 0.00193 0.00190 0.00194 0.00222 0.00219 0.00222 -0.00004 0.00005 0.00007 0.00015 0.00010 0.00019 0.00038 0.00021 0.00000 -0.00018 0.00002 0.00002 0.00005 0.00005 -0.00004 -0.00008 -0.00008 -0.00012 -0.00005 -0.00008 0.00011 0.00008 -0.00002 -0.00008 0.00016 0.00010 0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00004 0.00006 0.00008 0.00004 0.00010 0.00007 0.00013 -0.00010 -0.00008 -0.00004 -0.00002 0.00007 0.00005 0.00005 0.00003 -0.00054 -0.00002 0.00022 0.00001 0.00004 -0.00003 -0.00010 0.00030 -0.00009 0.00002 0.00000 -0.00003 0.00006 -0.00007 -0.00001 -0.00019 -0.00004 0.00002 -0.00006 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00010 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00015 -0.00001 0.00002 -0.00002 -0.00011 0.00007 0.00009 -0.00001 -0.00018 0.00015 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00017 -0.00015 -0.00026 0.00027 0.00029 0.00005 -0.00002 0.00007 -0.00005 -0.00007 0.00010 -0.00003 0.00003 0.00003 -0.00005 0.00001 -0.00011 0.00010 -0.00001 -0.00003 0.00004 0.00003 0.00008 -0.00011 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00004 0.00039 -0.00034 -0.00003 -0.00006 0.00009 0.00002 -0.00011 0.00009 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00025 -0.00037 -0.00035 -0.00036 0.00047 0.00047 0.00059 0.00026 -0.00025 -0.00057 0.00013 -0.00013 0.00007 -0.00019 0.00035 0.00009 -0.00017 -0.00003 -0.00021 -0.00015 -0.00001 -0.00020 -0.00021 -0.00007 -0.00026 0.00063 0.00045 0.00052 0.00034 0.00039 0.00021 0.00016 -0.00018 0.00038 0.00004 0.00019 0.00020 -0.00003 -0.00002 -0.00059 -0.00030 -0.00031 -0.00002 0.00041 0.00032 0.00003 -0.00005 0.00229 0.00221 0.00225 0.00229 0.00221 0.00225 0.00233 0.00220 0.00243 0.00231 0.00208 0.00195 0.00036 0.00021 0.00000 -0.00016 -0.00001 -0.00003 0.00015 0.00014 0.00003 0.00006 -0.00015 -0.00012 -0.00003 -0.00005 0.00005 0.00003 0.00001 -0.00007 0.00016 0.00008 -0.00005 -0.00009 -0.00003 -0.00007 0.00005 0.00004 0.00002 0.00001 0.00001 0.00009 0.00003 0.00011 -0.00006 0.00002 -0.00002 0.00006 0.00006 -0.00002 0.00007 -0.00001 2.65557 1.88328 2.36376 2.66304 2.64467 1.92334 2.86982 2.94540 2.91450 2.09643 2.75228 2.64817 2.71987 2.68488 2.84096 2.86515 2.09154 2.08171 2.66716 2.68328 2.67811 2.66226 2.06924 2.08223 2.09266 2.09298 2.66536 2.07116 2.66424 2.07279 2.67478 2.06998 2.69461 2.07056 2.07081 2.67472 2.07129 2.66726 2.07143 2.07077 1.90285 1.91768 2.17496 2.19053 1.92541 1.96333 1.88128 1.98631 1.84112 1.85787 2.21258 2.19966 1.86974 1.87390 2.33786 2.07141 1.89638 2.09766 2.28912 1.96335 1.87972 1.96338 1.86064 1.92410 1.86647 1.86707 2.27577 2.14034 2.06618 2.15394 2.06286 2.07760 2.10459 2.10079 1.93386 1.95075 1.95186 1.87621 1.87240 1.87491 2.04918 2.12390 2.11010 2.11496 2.07632 2.09179 2.10861 2.10687 2.06770 2.12337 1.95481 2.20466 2.11527 2.08808 2.07981 2.11253 2.08574 2.08491 2.09695 2.09143 2.09479 2.10151 2.08702 2.09465 2.08146 2.10047 2.10125 0.00387 -3.11142 0.00175 -3.13314 -3.13474 0.01355 -0.00257 3.13791 3.13387 -0.00883 -1.26016 1.82171 0.97832 -2.22299 3.02113 -0.18018 -2.79149 -0.74625 1.30614 1.26584 -2.97211 -0.91972 -0.76435 1.28089 -2.94991 0.92121 -2.24235 3.12732 -0.03624 -1.13548 1.98414 3.08971 -0.05741 -0.00135 3.13470 -3.09175 0.04216 -0.00020 3.13370 0.00239 -3.13820 -3.13466 0.00794 3.13875 -0.02480 -0.00887 3.11077 -3.09774 -1.00557 1.09736 0.05228 2.14445 -2.03581 -2.43768 0.73170 1.78896 -1.32485 -0.23084 2.93854 -3.14099 0.00117 -0.00066 3.14151 3.11747 -0.03981 -0.00331 3.12259 -3.11904 0.02260 0.00063 -3.14092 0.00294 3.13790 -3.11674 0.01821 -0.00557 3.14111 3.13546 -0.00104 0.00310 3.14067 -3.12267 0.01490 0.00228 -3.14016 -3.13936 0.00138 0.00453 3.14104 -3.13045 0.00606 -0.00013 3.13914 -3.13769 0.00158 -0.00252 3.14139 3.13993 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000019 0.004373 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.281073e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 16 38 16 7 9 25 5 8 10 22 6 7 9 11 12 16 23 24 13 14 15 17 26 27 28 29 18 30 19 31 20 32 18 33 34 21 35 21 36 37 1.4056 0.9966 1.2507 1.4092 1.3995 1.0178 1.5187 1.5585 1.5423 1.1094 1.4564 1.4014 1.4393 1.4208 1.5034 1.5163 1.1068 1.1016 1.4114 1.4199 1.4172 1.4088 1.095 1.1019 1.1074 1.1076 1.4104 1.096 1.4099 1.0969 1.4154 1.0954 1.426 1.0957 1.0958 1.4154 1.0961 1.4115 1.0962 1.0958 -DE/DX = -0.0002|-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 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 16 7 7 9 5 5 5 8 8 10 4 4 6 5 5 9 3 3 5 4 4 4 16 16 23 3 3 6 4 4 14 6 6 17 7 7 7 27 27 28 9 9 18 10 10 19 10 10 20 1 1 2 11 11 18 13 13 17 14 14 21 15 15 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 9 25 25 8 10 22 10 22 22 6 7 7 9 11 11 5 12 12 16 23 24 23 24 24 6 13 13 14 15 15 17 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 2 8 8 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 109.0164 109.8756 124.6147 125.5092 110.3244 112.4867 107.7838 113.8079 105.4987 106.4396 126.7697 126.0338 107.1279 107.3664 133.9504 118.6826 108.653 120.1889 131.1567 112.5013 107.7083 112.5083 106.5916 110.2261 106.9379 106.9768 130.3882 122.635 118.3872 123.4062 118.1953 119.036 120.5823 120.3697 110.8014 111.7765 111.8275 107.4993 107.2824 107.4222 117.408 121.6862 120.9058 121.1766 118.9651 119.8523 120.8143 120.7126 118.4731 121.6625 111.9803 126.3376 121.198 119.6418 119.1591 121.0379 119.5103 119.4511 120.1473 119.8303 120.022 120.4066 119.5777 120.0157 119.2596 120.347 120.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 38 38 9 9 25 25 7 7 25 25 8 8 10 10 22 22 5 5 5 10 10 10 22 22 22 5 5 8 8 22 22 4 4 7 7 4 4 6 6 5 5 11 11 5 5 9 9 3 3 3 5 5 5 4 4 23 23 24 24 3 3 6 6 4 4 15 15 4 4 14 14 6 6 26 26 9 9 30 30 10 10 31 31 10 10 32 32 11 11 33 33 14 14 35 35 15 15 36 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 16 16 7 7 7 7 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 2 8 5 12 5 12 6 13 6 13 6 7 6 7 6 7 16 23 24 16 23 24 16 23 24 14 15 14 15 14 15 9 11 9 11 3 12 3 12 3 13 3 13 17 26 17 26 27 28 29 27 28 29 1 2 1 2 1 2 18 30 18 30 19 31 19 31 20 32 20 32 18 33 18 33 17 34 17 34 21 35 21 35 21 36 21 36 13 34 13 34 20 37 20 37 19 37 19 0.2361 -178.2503 0.1209 -179.4954 -179.6345 0.7492 -0.1811 179.774 179.5716 -0.4734 -72.2095 104.384 56.0494 -127.3571 173.0781 -10.3284 -159.9309 -42.7554 74.8485 72.5359 -170.2886 -52.6847 -43.7819 73.3936 -169.0025 52.7452 -128.5031 179.1523 -2.0961 -65.0809 113.6707 177.0184 -3.2792 -0.0995 179.6029 -177.1552 2.4042 -0.0101 179.5493 0.1709 -179.7884 -179.5849 0.4558 179.8138 -1.4395 -0.51 178.2367 -177.6187 -57.7414 62.7447 2.8642 122.7415 -116.7723 -139.8021 41.7971 102.3605 -76.0402 -13.3452 168.254 -179.9865 0.055 -0.0375 180.004 178.6189 -2.2791 -0.1987 178.9033 -178.7091 1.2918 0.0448 -179.9543 0.1702 179.7911 -178.5792 1.0417 -0.3194 179.9769 179.6394 -0.0643 0.1804 179.952 -178.9138 0.8578 0.128 -179.9205 -179.8729 0.0787 0.2594 179.9633 -179.3632 0.3407 -0.0041 179.8586 -179.7753 0.0874 -0.1481 179.9893 179.9006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.15316 -1.5272 -0.9484 0.8656 1.9953 -111.6944 -119.1581 -114.7717 11.2954 -12.8842 -3.4508 3.5137 -3.9501 0.4364 11.2954 -12.8842 -3.4508 -32.3762 31.6443 10.8624 -17.9291 2.9361 -19.3647 11.5435 -6.5691 2.7231 33.8704 -3769.8881 -2454.6472 -1225.6811 51.7286 -134.7709 194.2283 -11.8175 87.7367 0.5201 -1062.3465 -812.7975 -529.7800 -22.4603 27.5395 -9.3908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:12,21,19,20,17,18,14,15,11,13,8,7,10,6,4,9,16,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1/rA:38OO1NCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s4;s3s6;s4;s6;s7;s9;s10;s10;s1s2s8;s11;s13s17;s14;s15;s19s20;s4;s8;s8;s3;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320662 0.000000 6.983855 6.291521 0.000000 3.688096 3.011572 3.755557 0.000000 4.919204 4.346463 2.283191 1.518697 0.000000 5.600161 5.524980 2.281717 2.660028 1.456443 0.000000 5.929136 4.978800 1.409218 2.602728 1.401364 2.299396 0.000000 2.422818 2.472018 4.566680 1.558480 2.525763 3.324266 3.544372 0.000000 6.844635 6.591353 1.399475 3.810165 2.333248 1.439260 2.299003 4.493059 0.000000 4.062006 3.660404 4.713393 1.542337 2.544993 3.227665 3.725207 2.597743 4.515251 0.000000 5.634012 6.067522 3.616890 3.357828 2.648080 1.420815 3.705667 3.730267 2.460312 3.461162 0.000000 6.336737 4.884455 2.525215 3.285940 2.645183 3.784173 1.503377 4.174236 3.716987 4.464835 5.169638 0.000000 7.910721 7.893879 2.551558 5.103423 3.686921 2.500925 3.682813 5.663701 1.411429 5.648067 2.882951 5.037623 0.000000 5.439197 4.739673 4.785978 2.545070 3.039332 3.625612 3.921188 3.906173 4.669813 1.419928 3.954297 4.572454 5.740189 0.000000 3.581323 3.844419 5.937269 2.606549 3.723672 4.141150 5.015173 2.962065 5.542444 1.417193 3.929776 5.789353 6.530069 2.434374 0.000000 1.405554 1.250729 5.906410 2.556694 3.853211 4.798673 4.731877 1.516276 5.967653 3.223694 5.145144 5.001588 7.171738 4.527546 3.226580 0.000000 6.865629 7.441407 4.173426 4.745881 3.860748 2.438524 4.666651 5.050733 2.795558 4.816504 1.408783 6.169697 2.469149 5.147586 5.200613 6.479272 0.000000 7.898781 8.246180 3.765541 5.462860 4.262980 2.837134 4.659315 5.873587 2.411257 5.750674 2.469674 6.117087 1.410421 5.923429 6.365087 7.371191 1.425978 0.000000 6.235245 5.721227 6.028824 3.857537 4.384563 4.740957 5.281153 5.062624 5.775225 2.465069 4.766555 5.927051 6.674150 1.409857 2.819700 5.519890 5.798016 6.666473 0.000000 4.702555 5.007189 6.981203 3.900466 4.886331 5.146969 6.140961 4.376865 6.503009 2.463138 4.745022 6.914044 7.365679 2.813377 1.415444 4.515819 5.843516 7.061457 2.438956 0.000000 5.933097 5.841105 7.028740 4.396903 5.162026 5.408028 6.260039 5.259713 6.611762 2.855795 5.121828 6.980332 7.437662 2.448573 2.453164 5.521949 6.125085 7.206241 1.415415 1.411452 0.000000 3.960488 2.582371 4.046704 1.109370 2.136892 3.517574 2.690219 2.140925 4.444273 2.139617 4.397969 2.823368 5.818996 2.824956 3.239438 2.621648 5.760062 6.354365 4.141236 4.437711 4.806220 0.000000 2.996324 2.871789 4.214003 2.168700 2.608441 3.403937 3.277285 1.106816 4.298979 3.517793 4.028469 3.804151 5.463821 4.697542 4.046647 2.117207 5.226727 5.836114 5.957632 5.461283 6.283329 2.532448 0.000000 2.453046 3.329117 4.911544 2.226383 2.931669 3.249030 4.127863 1.101584 4.519388 2.839060 3.232273 5.013470 5.494917 4.194517 2.835420 2.160444 4.462248 5.447900 5.195122 4.175041 5.194262 3.081783 1.774528 0.000000 7.877523 7.064570 1.017801 4.684869 3.258989 3.267199 2.156698 5.476986 2.156181 5.666497 4.546726 2.781999 2.915653 5.640803 6.925836 6.765402 4.932233 4.280165 6.858368 7.952604 7.931564 4.843930 5.022355 5.868695 0.000000 4.960608 5.631119 4.472631 3.180694 2.990729 2.191086 4.271867 3.396370 3.461850 2.965158 1.095005 5.633194 3.977672 3.657086 3.080056 4.642427 2.177966 3.461217 4.321675 3.842765 4.407702 4.278275 3.951823 2.728792 5.452506 0.000000 5.705305 3.998942 3.439353 2.904457 2.817541 4.186147 2.156572 3.775784 4.453233 4.042740 5.464764 1.101864 5.838534 4.237652 5.304696 4.316145 6.624547 6.782067 5.574037 6.427570 6.548481 2.126665 3.549562 4.749601 3.840249 5.724409 0.000000 7.315145 5.751464 2.843128 4.080460 3.374917 4.377816 2.172956 5.157745 4.116930 5.027046 5.765565 1.107398 5.333082 4.826178 6.416239 5.956395 6.672896 6.494559 6.073551 7.405205 7.267237 3.574732 4.878101 5.973793 2.839048 6.286952 1.781643 0.000000 6.619847 5.210724 2.877184 3.999879 3.346463 4.364397 2.173720 4.557276 4.131122 5.339777 5.747622 1.107568 5.354419 5.602135 6.588320 5.335143 6.665221 6.502481 6.979430 7.798117 7.974512 3.556443 3.933573 5.396567 2.904643 6.264593 1.779304 1.785358 0.000000 8.871734 8.741761 2.897007 6.003826 4.525108 3.497928 4.229196 6.586168 2.195113 6.621710 3.978963 5.409628 1.096022 6.625366 7.573113 8.082558 3.465790 2.185987 7.562612 8.406981 8.409842 6.616155 6.279804 6.487663 2.873405 5.073629 6.332228 5.568809 5.605226 0.000000 6.069125 5.082533 4.129356 2.713998 2.790265 3.484993 3.306059 4.246616 4.242898 2.174362 4.138693 3.837815 5.364138 1.096879 3.427257 4.988305 5.257295 5.781652 2.174941 3.910150 3.441337 2.782718 4.830489 4.682199 4.876355 4.125758 3.632036 3.911988 4.921514 6.129180 0.000000 2.657941 3.498500 6.281450 2.846994 4.036931 4.424680 5.355621 2.583280 5.853975 2.189526 4.128584 6.126489 6.817967 3.437954 1.095394 2.652082 5.378704 6.595519 3.914767 2.163731 3.433175 3.519714 3.668939 2.255794 7.281392 3.207265 5.622009 6.891736 6.785671 7.877416 4.346763 0.000000 7.200479 8.039726 5.268010 5.486819 4.794316 3.433247 5.708179 5.664044 3.891051 5.361955 2.170732 7.206799 3.450913 5.722711 5.486198 7.002623 1.095698 2.180946 6.175621 5.954093 6.288600 6.550312 5.937441 4.917881 6.023449 2.504369 7.598176 7.724958 7.714761 4.357648 5.983043 5.599866 0.000000 8.861781 9.312186 4.697430 6.550897 5.357086 3.932761 5.696208 6.913822 3.410122 6.785808 3.452954 7.126065 2.170892 6.914769 7.327841 8.404966 2.184235 1.095829 7.558747 7.937664 8.051762 7.449942 6.857462 6.424411 5.073718 4.353534 7.836187 7.452783 7.464985 2.513188 6.778880 7.541762 2.498649 0.000000 7.299480 6.631158 6.399633 4.718944 5.052665 5.363519 5.757966 6.035615 6.210648 3.453580 5.457565 6.320394 7.033484 2.174048 3.915754 6.521345 6.356008 7.083181 1.096084 3.434560 2.181112 4.896734 6.866705 6.213583 7.130255 5.148283 6.034439 6.277633 7.412776 7.829328 2.501114 5.010849 6.745660 7.916289 0.000000 4.837764 5.505015 7.938772 4.780531 5.814737 5.993371 7.116243 4.988664 7.381925 3.450582 5.424668 7.906339 8.171506 3.909503 2.176406 4.955987 6.430793 7.735893 3.435221 1.096158 2.177537 5.338160 6.086230 4.644911 8.927855 4.421086 7.392237 8.448007 8.745452 9.237302 5.006259 2.478755 6.382320 8.552521 4.344888 0.000000 6.834303 6.811939 8.010205 5.492589 6.222123 6.387339 7.295904 6.326122 7.549342 3.951604 6.002237 8.006546 8.284219 3.442879 3.447602 6.521934 6.879885 7.967956 2.184369 2.181290 1.095809 5.876998 7.362752 6.210295 8.891382 5.275763 7.576258 8.228863 9.021410 9.239173 4.347929 4.335742 6.928902 8.738323 2.517467 2.514200 0.000000 0.996602 2.389950 7.818365 4.433094 5.749489 6.528605 6.689475 3.285284 7.763471 4.729031 6.599234 6.937437 8.867911 6.037754 4.185658 1.970191 7.846775 8.884274 6.751708 5.162032 6.382425 4.520797 3.800908 3.437340 8.686347 5.901593 6.199435 7.890176 7.196745 9.817894 6.681859 3.310272 8.168672 9.853613 7.796267 5.198616 7.219140 0.000000 0.3859046 0.2352723 0.1982988 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= 236 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11605 LenP2D= 37547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.27D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.757646270710 -899.807206364446 -0.049560093736 -900.039710703240 -0.232504338794 -899.139515893234 0.900194810007 -900.054941127332 -0.915425234099 -900.149071785915 -0.094130658583 -900.151516173360 -0.002444387445 -900.151637442193 -0.000121268833 -900.151692233319 -0.000054791126 -900.151696657212 -0.000004423893 -900.151635763149 0.000060894063 -900.151636209050 -0.000000445901 -900.151636065154 0.000000143896 -900.151636344507 -0.000000279354 -900.151636359400 -0.000000014893 -900.151636360191 -0.000000000791 -900.151636360293 -0.000000000102 -900.151636360322 -0.000000000029 -900.151636360 18 8.965303046486e+02 -5.314213148500e+03 1.908956428813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.00855952e-01 -3.73140315e-01 3.40569033e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006900739 0.015644549 -0.027154257 0.021324414 -0.045532002 0.047835119 0.017414568 0.015057360 -0.015164138 0.003113028 -0.013369225 0.007080826 -0.006889405 0.000837642 0.006799139 -0.004715416 -0.008029408 0.006585017 -0.009590578 0.004246850 -0.002023194 -0.012579304 0.000754628 -0.005524176 -0.000875767 -0.006612293 0.005198661 -0.000882112 -0.006455286 0.001774193 0.012679556 -0.002731414 -0.001023838 0.008363458 -0.009231156 0.006070999 0.002059934 -0.013174828 0.010070533 -0.002027370 -0.001744976 0.003558692 0.003031914 -0.002806321 -0.008185877 -0.015387613 0.030054727 -0.036957895 -0.008498238 0.009704847 -0.006262874 -0.003170539 0.013485247 -0.010186158 -0.002003459 0.003991462 0.008562392 0.005702479 0.004384398 -0.006774959 0.004338149 0.008989885 0.001584767 -0.005844117 0.005067138 -0.008872545 0.005555275 0.001843461 0.004687020 0.004731667 -0.004733108 0.004139121 -0.010908163 -0.007671331 0.007892623 0.002447682 0.002594194 -0.001945709 -0.000773990 0.000628073 -0.000396702 -0.001561730 -0.000183639 0.004746253 -0.002564717 -0.003907208 -0.000559634 -0.007700644 -0.001308713 0.002334447 -0.002922388 -0.002435800 0.002432830 0.000406949 -0.001034979 -0.001646790 0.000623522 0.004048825 -0.003160687 -0.004082371 0.002275501 -0.001062950 -0.000942607 0.002450384 0.004396533 0.003017204 0.002274147 -0.003409902 0.002420650 0.005242256 0.000914659 -0.000210660 -0.002613886 0.003648462 0.047835119 0.010405271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.163493659465 -900.163551604037 -0.000057944572 -900.163550209079 0.000001394958 -900.163559571833 -0.000009362755 -900.163560023574 -0.000000451741 -900.163559967187 0.000000056387 -900.163560122730 -0.000000155544 -900.163560149423 -0.000000026692 -900.163560150480 -0.000000001057 -900.163560150527 -0.000000000047 -900.163560150575 -0.000000000049 -900.163560151 11 8.956322014645e+02 -5.268567692325e+03 1.886661872594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812948 -18.768148 -14.037781 -10.039417 -9.941243 -9.932802 -9.921365 -9.916363 -9.911167 -9.907688 -9.901064 -9.900757 -9.900246 -9.899566 -9.898031 -9.897819 -9.897206 -9.895968 -9.895542 -9.893409 -9.890567 -1.017462 -0.937379 -0.894805 -0.777576 -0.757747 -0.743404 -0.705261 -0.686943 -0.673129 -0.666634 -0.658235 -0.627607 -0.608109 -0.552619 -0.548697 -0.538393 -0.527520 -0.523749 -0.494862 -0.476102 -0.457453 -0.449220 -0.434002 -0.420117 -0.413267 -0.406382 -0.400610 -0.398168 -0.392529 -0.387785 -0.377518 -0.372236 -0.364913 -0.363164 -0.352964 -0.351174 -0.342698 -0.335103 -0.331753 -0.326405 -0.312489 -0.305985 -0.292199 -0.289585 -0.286146 -0.285030 -0.276838 -0.241787 -0.234459 -0.219842 -0.211830 -0.193175 -0.174954 -0.054537 -0.039041 -0.031667 -0.029832 -0.006028 0.024524 0.039881 0.052053 0.075654 0.092025 0.098780 0.099397 0.110364 0.122969 0.125583 0.128757 0.129770 0.133025 0.136902 0.138970 0.144418 0.146692 0.159593 0.163738 0.167125 0.168324 0.175615 0.177474 0.182397 0.194307 0.206518 0.212875 0.222219 0.227535 0.230430 0.236626 0.241773 0.247497 0.253837 0.262514 0.271110 0.274665 0.276561 0.288068 0.294496 0.302498 0.306201 0.312507 0.313336 0.325201 0.328928 0.338757 0.341377 0.351402 0.358404 0.365580 0.368003 0.372794 0.374610 0.381071 0.388229 0.391418 0.396183 0.402906 0.408710 0.409823 0.416037 0.419936 0.430694 0.438082 0.442444 0.447571 0.453216 0.454760 0.458092 0.463579 0.471845 0.478513 0.493108 0.508090 0.516639 0.525743 0.536086 0.554613 0.557672 0.566065 0.581106 0.589893 0.593477 0.602595 0.606015 0.615182 0.625679 0.630402 0.640523 0.652972 0.654780 0.671976 0.682988 0.697830 0.714461 0.723842 0.741666 0.747996 0.794421 0.816591 0.820597 0.827920 0.836086 0.844555 0.858139 0.885715 0.889457 0.921327 0.923115 0.938895 0.946412 0.954231 0.979244 0.982508 0.991079 1.005030 1.020498 1.044586 1.052188 1.062665 1.071086 1.097433 1.101353 1.113270 1.149009 1.154218 1.186061 1.201785 1.217146 1.232542 1.251216 1.256438 1.274394 1.316091 1.325489 1.333160 1.412232 1.467460 1.474443 1.506572 1.539513 1.613180 1.712196 22.298043 22.392449 22.418090 22.511264 22.565012 22.577800 22.578944 22.595410 22.628469 22.633668 22.664305 22.685171 22.694159 22.700384 22.736299 22.776575 22.790409 22.817847 31.514811 41.456665 41.539839 29.116123 29.116975 22.044919 15.957359 15.956015 15.953761 15.956809 15.954976 15.954968 15.955801 15.955279 15.955620 15.955618 15.956228 15.954298 15.952258 15.953339 15.954316 15.956618 15.954502 15.956144 2.511314 2.856672 1.808022 1.462355 1.540299 1.491489 1.603303 1.496384 1.604539 1.617394 1.656829 1.622317 1.574935 1.677309 1.596697 1.464443 1.529191 1.593780 1.331801 1.261663 1.159081 1.490765 1.405076 1.453214 1.999947 1.316830 1.275386 1.271304 1.208277 1.460100 1.280200 1.385596 1.221508 1.416122 1.158454 1.280879 1.655050 1.446212 1.877308 1.290552 1.109051 1.423535 1.435496 1.440876 1.398506 1.211427 2.337893 1.398788 2.197777 1.143831 1.212602 1.310241 1.371552 2.209133 1.451331 1.437559 1.418085 1.554992 1.657599 1.560136 1.248580 1.126759 1.265443 1.460966 1.190752 1.314526 1.460045 1.269484 1.339986 1.714209 1.151192 1.220814 1.216454 1.290392 1.224256 1.306514 1.489599 1.510587 1.321815 1.328766 1.326085 1.299541 1.427930 1.654593 1.450023 1.165123 1.287247 1.479338 1.333986 1.344428 1.434994 1.131907 1.696501 1.429065 1.418999 1.315453 1.381724 1.546701 1.879083 1.685294 1.695416 1.482067 1.914085 1.517888 1.477238 1.835195 1.772055 1.756719 1.541689 1.744707 1.980260 1.607374 1.799959 1.809943 1.648092 1.649422 1.961479 1.980814 1.820899 1.967305 1.828002 1.882344 2.127962 1.813964 2.040141 2.151115 1.965674 2.107682 2.171555 2.015004 2.398356 2.207863 2.168716 2.068616 2.233044 2.011982 1.896565 2.240640 1.876560 2.150390 2.485079 2.358534 2.552660 1.822767 1.958163 2.067579 3.081298 2.995811 2.242891 2.240837 2.085958 2.454664 2.713789 2.803770 2.716994 2.665312 2.646985 2.606501 2.614895 2.551295 2.617012 2.680466 2.795157 2.726839 2.793323 2.625014 2.881093 2.851551 2.803501 2.910319 2.944712 2.848255 2.935668 2.930789 2.743111 2.758031 2.735959 2.863386 3.009349 2.670207 2.867180 2.817428 2.869846 2.678801 2.637549 2.708014 2.782604 2.618018 2.804225 2.836321 3.038866 2.779742 2.884563 2.797665 2.715254 2.863429 3.787681 2.936339 3.045211 3.170606 4.761489 5.192797 57.410757 57.405187 57.402638 57.411171 57.407113 57.410483 57.408889 57.404341 57.395327 57.394145 57.399856 57.401099 57.397852 57.399187 57.393840 57.389124 57.383035 57.387555 80.072301 105.853743 105.841645 8.956322014645D+02 PT5159.300S 2018-03-12T23:34:29.000+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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.426181 -0.203441 -0.452139 -0.350678 0.314221 0.119870 0.118412 -0.576226 0.183861 0.445595 -0.389381 -0.809647 -0.371824 -0.380560 -0.455951 0.180218 -0.289294 -0.216935 -0.237498 -0.261586 -0.250688 0.232493 0.266072 0.264515 0.293644 0.253418 0.255752 0.240614 0.239942 0.233809 0.243994 0.280896 0.223454 0.222893 0.226960 0.227164 0.230294 0.373937 0.00000 -9.93280 -9.92136 -9.91636 -9.91117 -9.90769 -9.90106 -9.90076 -9.90025 -9.89957 -9.89803 -9.89782 -9.89721 -9.89597 -9.89554 -9.89341 -9.89057 -1.01746 -0.93738 -0.89481 -0.77758 -0.75775 -0.74340 -0.70526 -0.68694 -0.67313 -0.66663 -0.65824 -0.62761 -0.60811 -0.55262 -0.54870 -0.53839 -0.52752 -0.52375 -0.49486 -0.47610 -0.45745 -0.44922 -0.43400 -0.42012 -0.41327 -0.40638 -0.40061 -0.39817 -0.39253 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85934 0.95591 0.88985 1.07759 1.23968 1.12159 0.29561 0.49114 0.35652 1.13254 0.85915 0.97770 0.85019 1.19916 1.02882 1.14744 0.36468 0.32777 0.34495 1.15912 0.83114 0.82293 0.74246 0.98377 1.05493 1.08588 0.15148 0.28377 0.33593 1.17426 0.81392 0.71418 0.70140 0.88128 0.89139 0.87141 0.07382 0.08027 0.13207 1.17426 0.81389 0.73640 0.42150 0.88594 0.87126 0.86471 -0.19715 0.01505 0.10112 1.17429 0.81376 0.74678 0.48712 0.89003 0.88052 0.85744 -0.12106 0.03658 0.11598 1.17438 0.81400 0.75148 0.39156 0.79683 0.88614 0.87564 -0.01139 0.08309 0.13493 1.17424 0.81410 0.72592 0.67553 0.85623 0.92461 0.90849 0.10581 0.25364 0.13305 1.17432 0.81393 0.75917 0.30404 0.95759 0.81896 0.82048 -0.06706 0.08836 0.13057 1.17442 0.81387 0.75307 0.43619 0.81602 0.85836 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AuxInfo=1/0/N:12,21,19,20,17,18,14,15,11,13,8,7,10,6,4,9,16,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1/rA:38OO1NCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s4;s3s6;s4;s6;s7;s9;s10;s10;s1s2s8;s11;s13s17;s14;s15;s19s20;s4;s8;s8;s3;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000273794 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:12,21,19,20,17,18,14,15,11,13,8,7,10,6,4,9,16,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1/rA:38OO1NCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s4;s3s6;s4;s6;s7;s9;s10;s10;s1s2s8;s11;s13s17;s14;s15;s19s20;s4;s8;s8;s3;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24696.inp" -scrdir="/scratch/" chk=000273794-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 000273794 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000406 0.000065 0.042836 0.017539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.285595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.1100519133 244 572 244 74 74 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 38 38 38 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 0 262.19809999999984 AuxInfo=1/0/N:12,21,19,20,17,18,14,15,11,13,8,7,10,6,4,9,16,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1/rA:38OO1NCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s4;s3s6;s4;s6;s7;s9;s10;s10;s1s2s8;s11;s13s17;s14;s15;s19s20;s4;s8;s8;s3;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320662 0.000000 6.983856 6.291521 0.000000 3.688096 3.011572 3.755558 0.000000 4.919204 4.346463 2.283191 1.518697 0.000000 5.600162 5.524980 2.281718 2.660029 1.456443 0.000000 5.929136 4.978800 1.409218 2.602729 1.401364 2.299396 0.000000 2.422818 2.472018 4.566680 1.558480 2.525763 3.324267 3.544372 0.000000 6.844635 6.591353 1.399475 3.810165 2.333248 1.439260 2.299003 4.493058 0.000000 4.062006 3.660404 4.713393 1.542336 2.544993 3.227665 3.725207 2.597743 4.515251 0.000000 5.634012 6.067521 3.616890 3.357828 2.648080 1.420815 3.705667 3.730266 2.460312 3.461162 0.000000 6.336738 4.884456 2.525215 3.285941 2.645183 3.784174 1.503378 4.174236 3.716987 4.464835 5.169637 0.000000 7.910721 7.893879 2.551558 5.103423 3.686921 2.500924 3.682812 5.663700 1.411429 5.648066 2.882950 5.037623 0.000000 5.439197 4.739673 4.785978 2.545069 3.039333 3.625612 3.921189 3.906173 4.669813 1.419928 3.954297 4.572454 5.740189 0.000000 3.581323 3.844419 5.937269 2.606549 3.723673 4.141150 5.015173 2.962065 5.542444 1.417193 3.929776 5.789353 6.530069 2.434374 0.000000 1.405554 1.250729 5.906410 2.556694 3.853211 4.798674 4.731877 1.516277 5.967653 3.223694 5.145144 5.001589 7.171738 4.527546 3.226581 0.000000 6.865629 7.441406 4.173426 4.745881 3.860748 2.438524 4.666650 5.050732 2.795558 4.816504 1.408784 6.169697 2.469149 5.147586 5.200613 6.479272 0.000000 7.898781 8.246180 3.765542 5.462860 4.262980 2.837134 4.659315 5.873586 2.411257 5.750674 2.469674 6.117087 1.410421 5.923430 6.365087 7.371190 1.425978 0.000000 6.235245 5.721227 6.028825 3.857537 4.384564 4.740957 5.281154 5.062625 5.775226 2.465069 4.766555 5.927051 6.674150 1.409857 2.819700 5.519891 5.798016 6.666473 0.000000 4.702555 5.007188 6.981203 3.900465 4.886332 5.146969 6.140960 4.376865 6.503009 2.463138 4.745022 6.914044 7.365678 2.813376 1.415444 4.515819 5.843516 7.061457 2.438955 0.000000 5.933097 5.841105 7.028740 4.396902 5.162026 5.408027 6.260039 5.259713 6.611762 2.855795 5.121827 6.980332 7.437661 2.448572 2.453164 5.521949 6.125085 7.206241 1.415415 1.411452 0.000000 3.960489 2.582372 4.046704 1.109371 2.136892 3.517574 2.690219 2.140926 4.444273 2.139617 4.397969 2.823368 5.818995 2.824956 3.239438 2.621649 5.760062 6.354365 4.141237 4.437711 4.806220 0.000000 2.996324 2.871789 4.214003 2.168701 2.608441 3.403938 3.277285 1.106816 4.298979 3.517793 4.028469 3.804151 5.463820 4.697542 4.046647 2.117208 5.226727 5.836113 5.957633 5.461284 6.283329 2.532449 0.000000 2.453046 3.329116 4.911545 2.226383 2.931669 3.249030 4.127863 1.101583 4.519388 2.839059 3.232274 5.013470 5.494916 4.194517 2.835419 2.160443 4.462249 5.447900 5.195122 4.175041 5.194262 3.081783 1.774528 0.000000 7.877523 7.064570 1.017801 4.684869 3.258988 3.267199 2.156697 5.476985 2.156181 5.666496 4.546726 2.781999 2.915654 5.640803 6.925835 6.765402 4.932233 4.280165 6.858368 7.952604 7.931564 4.843929 5.022355 5.868695 0.000000 4.960609 5.631119 4.472631 3.180694 2.990729 2.191085 4.271866 3.396370 3.461850 2.965159 1.095004 5.633194 3.977671 3.657086 3.080056 4.642427 2.177966 3.461217 4.321676 3.842766 4.407702 4.278275 3.951824 2.728792 5.452506 0.000000 5.705305 3.998942 3.439353 2.904457 2.817541 4.186147 2.156572 3.775784 4.453232 4.042739 5.464763 1.101864 5.838534 4.237651 5.304696 4.316145 6.624547 6.782066 5.574037 6.427569 6.548481 2.126664 3.549562 4.749600 3.840248 5.724409 0.000000 7.315146 5.751465 2.843128 4.080461 3.374917 4.377816 2.172957 5.157745 4.116930 5.027046 5.765565 1.107399 5.333082 4.826178 6.416239 5.956396 6.672896 6.494559 6.073551 7.405205 7.267237 3.574733 4.878102 5.973793 2.839048 6.286952 1.781643 0.000000 6.619848 5.210724 2.877184 3.999880 3.346462 4.364397 2.173720 4.557276 4.131122 5.339777 5.747621 1.107569 5.354419 5.602136 6.588320 5.335143 6.665221 6.502481 6.979431 7.798117 7.974512 3.556444 3.933572 5.396566 2.904643 6.264593 1.779304 1.785360 0.000000 8.871734 8.741761 2.897007 6.003826 4.525108 3.497928 4.229195 6.586168 2.195113 6.621710 3.978963 5.409627 1.096022 6.625366 7.573112 8.082558 3.465790 2.185987 7.562612 8.406980 8.409842 6.616154 6.279804 6.487663 2.873405 5.073629 6.332227 5.568808 5.605225 0.000000 6.069125 5.082533 4.129357 2.713997 2.790266 3.484993 3.306060 4.246616 4.242899 2.174362 4.138692 3.837815 5.364138 1.096879 3.427257 4.988306 5.257295 5.781652 2.174941 3.910149 3.441337 2.782718 4.830489 4.682199 4.876355 4.125758 3.632036 3.911988 4.921515 6.129180 0.000000 2.657942 3.498500 6.281451 2.846994 4.036931 4.424680 5.355622 2.583281 5.853975 2.189527 4.128583 6.126489 6.817967 3.437954 1.095394 2.652083 5.378704 6.595519 3.914767 2.163730 3.433174 3.519715 3.668940 2.255794 7.281392 3.207265 5.622009 6.891737 6.785672 7.877416 4.346762 0.000000 7.200479 8.039726 5.268010 5.486819 4.794316 3.433247 5.708178 5.664044 3.891051 5.361955 2.170733 7.206799 3.450912 5.722711 5.486197 7.002623 1.095698 2.180946 6.175621 5.954093 6.288600 6.550312 5.937441 4.917882 6.023449 2.504368 7.598176 7.724958 7.714761 4.357648 5.983042 5.599866 0.000000 8.861781 9.312186 4.697430 6.550897 5.357086 3.932761 5.696208 6.913822 3.410122 6.785808 3.452954 7.126066 2.170892 6.914769 7.327841 8.404966 2.184235 1.095828 7.558748 7.937664 8.051762 7.449942 6.857462 6.424411 5.073718 4.353533 7.836187 7.452783 7.464985 2.513189 6.778880 7.541762 2.498649 0.000000 7.299480 6.631158 6.399633 4.718943 5.052666 5.363519 5.757966 6.035615 6.210648 3.453580 5.457565 6.320394 7.033484 2.174047 3.915754 6.521345 6.356008 7.083181 1.096084 3.434559 2.181112 4.896733 6.866705 6.213582 7.130255 5.148284 6.034439 6.277632 7.412776 7.829328 2.501113 5.010849 6.745660 7.916289 0.000000 4.837764 5.505015 7.938772 4.780531 5.814737 5.993371 7.116244 4.988665 7.381926 3.450583 5.424668 7.906340 8.171506 3.909503 2.176406 4.955988 6.430793 7.735893 3.435221 1.096159 2.177537 5.338161 6.086231 4.644911 8.927856 4.421086 7.392237 8.448007 8.745453 9.237302 5.006259 2.478755 6.382319 8.552521 4.344889 0.000000 6.834303 6.811939 8.010205 5.492588 6.222124 6.387339 7.295904 6.326122 7.549343 3.951604 6.002237 8.006546 8.284219 3.442879 3.447602 6.521935 6.879885 7.967956 2.184368 2.181290 1.095809 5.876998 7.362753 6.210296 8.891382 5.275764 7.576258 8.228863 9.021410 9.239174 4.347928 4.335742 6.928901 8.738324 2.517468 2.514200 0.000000 0.996602 2.389950 7.818365 4.433095 5.749489 6.528605 6.689476 3.285284 7.763471 4.729031 6.599234 6.937438 8.867911 6.037754 4.185658 1.970192 7.846774 8.884274 6.751708 5.162032 6.382425 4.520798 3.800909 3.437340 8.686347 5.901594 6.199436 7.890177 7.196746 9.817894 6.681859 3.310272 8.168672 9.853613 7.796267 5.198616 7.219140 0.000000 C18H17NO2 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 0 262.19809999999984 AuxInfo=1/0/N:12,21,19,20,17,18,14,15,11,13,8,7,10,6,4,9,16,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1/rA:38OO1NCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s4;s3s6;s4;s6;s7;s9;s10;s10;s1s2s8;s11;s13s17;s14;s15;s19s20;s4;s8;s8;s3;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859046 0.2352723 0.1982988 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= 12880 NPrTT= 66195 LenC2= 11605 LenP2D= 37547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.27D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.782638469577 -899.791005633040 -0.008367163464 -900.017773245559 -0.226767612518 -899.275986685072 0.741786560487 -900.096346579530 -0.820359894458 -900.157727836602 -0.061381257072 -900.163177851486 -0.005450014884 -900.163420847515 -0.000242996029 -900.163479563159 -0.000058715645 -900.163486888802 -0.000007325643 -900.163584842096 -0.000097953294 -900.163585109043 -0.000000266947 -900.163585157331 -0.000000048289 -900.163585400406 -0.000000243075 -900.163585441937 -0.000000041530 -900.163585442529 -0.000000000592 -900.163585442582 -0.000000000054 -900.163585442623 -0.000000000041 -900.163585443 18 8.956320004714e+02 -5.268566993661e+03 1.886661355834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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=454085147. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.83D+02 8.75D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.04D+01 2.34D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.34D-01 5.17D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.94D-04 1.02D-03. 82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 5.09D-08 2.02D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 4.46D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.22D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.822 6.582 200.586 -5.664 -30.045 178.591 386.083 21.932 380.895 -32.363 -99.178 373.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3867.900S 2018-03-12T23:50:47.000+01:00 -18.81295 -18.76816 -14.03778 -10.03942 -9.94126 -9.93281 -9.92137 -9.91636 -9.91116 -9.90769 -9.90107 -9.90076 -9.90025 -9.89957 -9.89803 -9.89784 -9.89722 -9.89596 -9.89555 -9.89342 -9.89057 -1.01747 -0.93739 -0.89481 -0.77757 -0.75775 -0.74340 -0.70526 -0.68695 -0.67313 -0.66663 -0.65824 -0.62761 -0.60811 -0.55262 -0.54870 -0.53839 -0.52752 -0.52375 -0.49487 -0.47611 -0.45745 -0.44922 -0.43400 -0.42012 -0.41327 -0.40639 -0.40061 -0.39817 -0.39253 -0.38779 -0.37752 -0.37224 -0.36491 -0.36317 -0.35297 -0.35118 -0.34270 -0.33511 -0.33176 -0.32641 -0.31249 -0.30599 -0.29220 -0.28959 -0.28615 -0.28503 -0.27684 -0.24179 -0.23447 -0.21984 -0.21183 -0.19318 -0.17496 -0.05454 -0.03904 -0.03167 -0.02983 -0.00603 0.02452 0.03988 0.05205 0.07565 0.09202 0.09877 0.09940 0.11036 0.12297 0.12558 0.12875 0.12977 0.13302 0.13690 0.13896 0.14442 0.14668 0.15958 0.16373 0.16711 0.16832 0.17561 0.17748 0.18239 0.19429 0.20652 0.21287 0.22222 0.22753 0.23043 0.23661 0.24177 0.24747 0.25379 0.26251 0.27109 0.27464 0.27655 0.28801 0.29446 0.30249 0.30618 0.31250 0.31334 0.32519 0.32890 0.33872 0.34136 0.35139 0.35841 0.36555 0.36799 0.37279 0.37461 0.38107 0.38822 0.39141 0.39618 0.40291 0.40870 0.40981 0.41603 0.41989 0.43068 0.43809 0.44244 0.44755 0.45318 0.45472 0.45805 0.46357 0.47184 0.47852 0.49310 0.50809 0.51664 0.52572 0.53607 0.55460 0.55768 0.56605 0.58107 0.58987 0.59344 0.60259 0.60597 0.61516 0.62565 0.63039 0.64051 0.65294 0.65476 0.67198 0.68297 0.69782 0.71445 0.72381 0.74164 0.74799 0.79441 0.81658 0.82056 0.82790 0.83606 0.84456 0.85812 0.88570 0.88944 0.92133 0.92311 0.93889 0.94640 0.95422 0.97924 0.98249 0.99108 1.00503 1.02048 1.04458 1.05218 1.06261 1.07108 1.09743 1.10135 1.11321 1.14903 1.15423 1.18606 1.20179 1.21715 1.23253 1.25121 1.25645 1.27437 1.31607 1.32547 1.33314 1.41224 1.46743 1.47443 1.50657 1.53952 1.61316 1.71220 22.29804 22.39245 22.41809 22.51125 22.56501 22.57779 22.57894 22.59540 22.62846 22.63367 22.66431 22.68516 22.69415 22.70038 22.73630 22.77657 22.79041 22.81783 31.51481 41.45666 41.53983 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.419598 -0.232352 -0.451285 -0.334113 0.313084 0.118210 0.103206 -0.571413 0.199620 0.441904 -0.396541 -0.797201 -0.366373 -0.381008 -0.428311 0.187773 -0.276594 -0.218990 -0.230628 -0.250883 -0.247417 0.235022 0.265715 0.263379 0.299266 0.244473 0.253682 0.236065 0.239795 0.226714 0.234433 0.253033 0.219441 0.219688 0.222683 0.223186 0.226331 0.376003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.043595 -0.232352 -0.152019 -0.099090 0.313084 0.118210 0.103206 -0.042319 0.199620 0.441904 -0.152067 -0.067659 -0.139660 -0.146575 -0.175279 0.187773 -0.057153 0.000698 -0.007944 -0.027697 -0.021086 0.00000 -6.99163457e-01 -4.99591196e-01 2.99220060e-01 2.23822037e+02 6.58249242e+00 2.00586462e+02 -5.66392894e+00 -3.00447507e+01 1.78591045e+02 -8.3016 -2.5350 -0.0006 -0.0003 -0.0001 7.3854 18.4992 27.5231 45.5777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1115 27.4455 45.5768 51.9267 63.4606 69.0416 103.6625 124.3645 152.9824 164.4279 186.0862 203.6991 248.6001 290.5272 301.4547 352.8719 372.6808 404.0854 430.1591 452.5727 464.3773 484.8929 498.4252 500.8781 541.4423 570.7398 579.9804 603.5760 616.7861 619.9336 653.8796 664.3835 671.9473 704.2729 730.5561 747.9444 762.6805 771.2634 785.4706 848.1924 853.4005 854.9414 876.7402 916.9910 928.9845 941.8612 960.4278 969.3860 978.3371 989.9050 993.6812 999.1416 1017.3777 1019.0153 1035.2940 1043.2297 1063.1650 1090.1196 1104.9932 1142.4904 1169.1491 1170.6352 1173.0452 1198.6501 1201.5226 1231.5311 1242.6559 1251.2718 1278.1353 1303.3633 1310.5369 1327.3219 1343.9252 1352.2499 1379.7764 1399.8148 1414.0291 1423.6092 1436.4533 1452.0198 1464.8486 1469.4291 1473.6026 1483.4453 1486.3918 1577.1734 1590.4854 1593.9772 1614.2658 1632.8213 1662.5896 2967.7385 2979.5331 3010.3433 3035.9201 3091.2965 3095.5729 3117.1388 3122.8199 3123.8632 3133.1901 3136.6820 3146.3111 3147.5454 3161.8586 3162.9802 3502.6392 3603.5002 4.9409 4.0212 9.8726 5.1038 5.0791 5.3127 1.1118 2.6673 5.8583 4.8328 4.0026 4.1073 3.6372 4.1934 4.1782 3.4619 5.5401 2.8359 2.8871 4.0143 2.9593 4.9407 2.1153 1.5551 3.2013 3.5908 3.1409 3.4323 5.3743 3.6522 3.6618 2.6880 2.7058 2.1320 2.2555 1.4084 3.3789 3.3016 2.7382 1.5251 3.2661 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