Gaussian 09 GINC-KIMIK2031 CBGUSER 000278133 EM64L-G09RevD.01 25-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 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,9,7,8,14,15,12,5,13,6,10,3,11,4,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.3,12.3,14.3/rA:40ONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6;s7s8;s3;s2s10;s10;s11;s12;s13s14;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s1;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26433.inp" -scrdir="/scratch/" chk=000278133.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 000278133 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 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 4 31 11 16 17 4 5 10 18 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 12 13 14 30 15 32 15 33 34 35 36 37 38 39 40 1.4378 0.9853 1.4624 1.4906 1.4903 1.5486 1.5442 1.5148 1.1228 1.5385 1.1144 1.5335 1.109 1.1062 1.5308 1.1104 1.1041 1.5351 1.1077 1.1088 1.5355 1.1085 1.1088 1.1085 1.1085 1.4109 1.4068 1.4095 1.3943 1.0896 1.393 1.0916 1.3988 1.0881 1.0881 1.1065 1.105 1.1011 1.1039 1.1021 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 4 11 11 16 4 4 4 5 5 10 1 1 1 3 3 6 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 35 35 36 2 2 2 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 31 16 17 17 5 10 18 10 18 18 3 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 12 12 10 13 13 14 30 30 15 32 32 15 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.4851 111.6501 113.4183 112.4246 111.7457 110.6155 107.532 109.8701 107.2541 109.725 110.4903 107.5146 101.7188 113.5974 111.6556 111.1371 112.702 108.6107 110.383 109.2321 110.2287 105.4045 112.0759 107.611 111.0439 109.8419 110.6795 105.3172 114.4861 109.8415 109.0288 109.3856 108.4546 105.2253 114.4603 109.6365 109.1177 109.4707 108.5996 105.1354 115.5643 109.2586 108.3608 108.4204 109.2239 105.5503 123.236 118.4029 118.3601 127.3145 112.6831 120.0024 121.4195 119.408 119.1714 120.6215 118.9832 120.3953 119.8871 120.0497 120.0629 119.7092 120.1051 120.1856 115.2485 108.2271 109.2921 107.8343 108.5147 107.4532 114.9297 108.3491 109.0182 108.6722 108.2357 107.3876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 31 31 31 16 16 17 17 11 11 11 17 17 17 11 11 11 16 16 16 5 5 5 10 10 10 18 18 18 4 4 4 10 10 10 18 18 18 4 4 5 5 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 12 12 3 3 11 11 2 2 10 10 10 10 30 30 11 11 32 32 12 12 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 19 10 13 10 13 35 36 37 35 36 37 38 39 40 38 39 40 1 6 19 1 6 19 1 6 19 7 20 21 7 20 21 7 20 21 11 12 11 12 11 12 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 2 13 2 13 14 30 14 30 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 -43.1615 81.3136 -161.8373 -72.7383 107.291 55.5183 -124.4524 60.9724 -59.8115 -176.5442 -67.812 171.404 54.6714 -71.5503 166.7057 50.1326 56.3058 -65.4382 177.9886 179.4615 58.5421 -68.1015 -57.7857 -178.7052 54.6513 62.0164 -58.9031 174.4534 -75.1724 163.6537 48.558 161.651 40.477 -74.6186 42.4398 -78.7341 166.1702 115.9277 -64.4408 -120.2343 59.3972 -2.5483 177.0833 159.7504 38.8845 -75.8925 -77.6738 161.4604 46.6834 49.2415 -71.6244 173.5986 90.7377 -32.7723 -147.5929 -148.443 88.047 -26.7735 -33.0781 -156.5881 88.5914 89.3975 -34.0456 -148.6961 -151.0353 85.5216 -29.1289 -35.1621 -158.6052 86.7443 -40.9733 81.586 -163.8842 82.7809 -154.6598 -40.13 -162.9567 -40.3974 74.1325 -37.1104 -160.1138 85.3427 86.4216 -36.5817 -151.1253 -159.2995 77.6971 -36.8464 -0.4609 179.5079 179.9075 -0.1237 -179.6052 0.787 0.0445 -179.5633 -179.9363 0.0916 0.0906 -179.8816 0.0701 -179.748 179.6788 -0.1393 0.0251 179.9079 179.9969 -0.1203 -0.1048 -179.9876 179.7132 -0.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 240 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= 11026 NPrTT= 55041 LenC2= 10344 LenP2D= 34075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00267 0.00291 0.00423 0.00557 0.00614 0.00696 0.00726 0.00928 0.01239 0.01609 0.01784 0.01920 0.02042 0.02065 0.02094 0.02135 0.02150 0.02170 0.02236 0.03084 0.03239 0.03586 0.03731 0.04060 0.04183 0.04579 0.04694 0.04712 0.04750 0.05284 0.05544 0.05830 0.06027 0.06705 0.06923 0.07187 0.07213 0.07386 0.07456 0.08457 0.08635 0.08749 0.08760 0.08790 0.08808 0.09196 0.12477 0.12577 0.13405 0.15202 0.15348 0.15947 0.15987 0.16000 0.16007 0.16030 0.16076 0.16132 0.16244 0.16422 0.16818 0.17378 0.18020 0.21099 0.21529 0.21974 0.22122 0.22492 0.23527 0.24546 0.24892 0.26843 0.27424 0.27942 0.28302 0.28758 0.29075 0.29178 0.31167 0.31691 0.32195 0.32402 0.32576 0.32705 0.32729 0.32735 0.32759 0.32766 0.32845 0.32853 0.33014 0.33049 0.33231 0.33245 0.33354 0.33402 0.33501 0.33744 0.34193 0.34661 0.34888 0.35006 0.35034 0.35622 0.36984 0.38743 0.41277 0.43594 0.45795 0.46073 0.46843 0.50116 0.50615 RFO step: Lambda=-4.53567869D-08. 1 2 3 0.00164060 0.00000228 0.00000000 0.00000208 0.00000029 0.00000029 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 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 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.80140 1.87548 2.74038 2.76457 2.77131 2.94277 2.95230 2.89579 2.09600 2.92488 2.08994 2.92883 2.09196 2.09532 2.92965 2.09096 2.09840 2.93244 2.09645 2.09351 2.93308 2.09598 2.09236 2.09474 2.09487 2.69911 2.68250 2.68151 2.66461 2.07373 2.66639 2.07021 2.67175 2.07110 2.07089 2.12458 2.08394 2.09523 2.11574 2.09464 2.08555 1.88946 2.07814 2.07567 2.03618 1.99670 1.93372 1.85771 1.92410 1.85729 1.88860 1.91705 1.91145 1.79374 2.02482 1.91119 1.89123 1.99733 1.86331 1.92391 1.90051 1.92503 1.84648 1.98978 1.84399 1.92297 1.91136 1.92939 1.86003 2.01482 1.89058 1.90726 1.91326 1.88603 1.84444 2.01350 1.88653 1.90738 1.91606 1.89080 1.84199 2.01241 1.90603 1.88724 1.89158 1.90792 1.85213 2.13165 2.08496 2.06641 2.15448 2.04316 2.08554 2.12454 2.08234 2.07627 2.11918 2.05099 2.11301 2.08989 2.09445 2.09884 2.08071 2.09937 2.10310 1.99478 1.91649 1.92084 1.88122 1.85751 1.88943 2.00081 1.91299 1.91381 1.86972 1.88075 1.88182 -0.99498 1.24785 -3.02776 -1.39223 1.75251 1.28438 -1.85406 1.56606 -0.55014 -2.62839 -1.12085 3.04612 0.96788 -1.49941 2.68094 0.61837 1.18818 -0.91466 -2.97722 3.07027 0.89139 -1.25541 -1.02500 3.07930 0.93251 1.02440 -1.15448 2.98191 -1.20574 2.97348 0.97588 2.88448 0.78052 -1.21708 0.84037 -1.26360 3.02199 2.06417 -1.09763 -1.99082 1.13058 0.03378 -3.12802 2.84625 0.74663 -1.25601 -1.25518 2.92838 0.92574 0.90204 -1.19759 3.08296 1.54737 -0.60491 -2.60629 -2.65261 1.47830 -0.52308 -0.63366 -2.78594 1.49587 1.52987 -0.62196 -2.61835 -2.69189 1.43946 -0.55693 -0.64763 -2.79947 1.48733 -0.71864 1.41552 -2.85962 1.42162 -2.72741 -0.71937 -2.85949 -0.72533 1.28271 -0.64333 -2.78521 1.48659 1.49281 -0.64907 -2.66046 -2.78713 1.35418 -0.65721 -0.00191 3.13646 -3.12351 0.01486 -3.13570 0.01462 -0.01355 3.13677 3.13252 -0.00596 -0.00605 3.13865 0.00300 -3.13574 3.13590 -0.00285 -0.00465 3.14019 3.13372 -0.00462 0.00621 -3.13864 -3.13824 0.00010 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00003 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 0.00002 0.00002 -0.00001 -0.00002 0.00000 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-0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00003 0.00002 -0.00006 -0.00002 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00006 -0.00002 -0.00009 0.00004 -0.00007 -0.00032 -0.00067 0.00009 0.00005 0.00032 -0.00008 -0.00028 -0.00009 0.00007 -0.00008 -0.00003 -0.00008 0.00005 0.00019 -0.00006 -0.00001 -0.00004 -0.00010 -0.00002 0.00014 0.00001 -0.00002 -0.00004 0.00007 -0.00002 0.00002 -0.00002 0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00006 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00010 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00006 0.00014 -0.00022 0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00015 0.00016 0.00003 0.00001 -0.00004 -0.00004 0.00008 -0.00005 0.00030 -0.00008 -0.00028 0.00001 0.00008 -0.00004 0.00011 -0.00025 0.00000 0.00009 0.00002 0.00003 0.00031 0.00029 0.00016 0.00310 0.00303 0.00102 0.00095 -0.00206 -0.00223 -0.00196 0.00017 0.00000 0.00027 0.00450 0.00449 0.00461 0.00237 0.00236 0.00247 0.00014 0.00021 0.00010 0.00006 0.00014 0.00003 0.00028 0.00035 0.00024 -0.00003 0.00003 0.00008 -0.00027 -0.00021 -0.00016 -0.00016 -0.00011 -0.00005 0.00188 0.00095 0.00198 0.00104 0.00176 0.00082 0.00007 0.00013 0.00014 -0.00003 0.00003 0.00004 0.00020 0.00027 0.00028 -0.00027 -0.00030 -0.00027 -0.00034 -0.00036 -0.00034 -0.00025 -0.00028 -0.00025 -0.00020 -0.00025 -0.00023 -0.00027 -0.00032 -0.00030 -0.00030 -0.00035 -0.00032 0.00014 0.00014 0.00010 0.00016 0.00017 0.00012 0.00014 0.00014 0.00010 0.00001 0.00000 0.00004 0.00006 0.00005 0.00009 0.00005 0.00005 0.00008 -0.00125 -0.00118 -0.00033 -0.00026 0.00109 0.00105 0.00020 0.00015 0.00020 0.00001 0.00013 -0.00006 0.00000 0.00001 0.00004 0.00006 0.00006 0.00000 0.00026 0.00019 -0.00013 -0.00006 -0.00015 -0.00008 2.80156 1.87547 2.74055 2.76472 2.77147 2.94259 2.95234 2.89578 2.09604 2.92483 2.08993 2.92876 2.09196 2.09531 2.92961 2.09097 2.09839 2.93242 2.09646 2.09351 2.93306 2.09598 2.09237 2.09474 2.09487 2.69901 2.68253 2.68153 2.66455 2.07371 2.66632 2.07019 2.67177 2.07110 2.07088 2.12452 2.08397 2.09516 2.11573 2.09455 2.08559 1.88940 2.07782 2.07499 2.03627 1.99675 1.93404 1.85763 1.92382 1.85720 1.88867 1.91697 1.91142 1.79366 2.02487 1.91138 1.89117 1.99732 1.86327 1.92381 1.90049 1.92517 1.84649 1.98976 1.84396 1.92304 1.91134 1.92941 1.86001 2.01490 1.89056 1.90723 1.91325 1.88601 1.84443 2.01356 1.88653 1.90733 1.91607 1.89078 1.84199 2.01251 1.90600 1.88721 1.89155 1.90792 1.85212 2.13168 2.08498 2.06634 2.15463 2.04294 2.08561 2.12456 2.08233 2.07626 2.11917 2.05084 2.11318 2.08992 2.09447 2.09880 2.08067 2.09945 2.10306 1.99508 1.91641 1.92056 1.88123 1.85760 1.88939 2.00092 1.91274 1.91382 1.86982 1.88077 1.88185 -0.99467 1.24813 -3.02760 -1.38914 1.75554 1.28539 -1.85312 1.56400 -0.55237 -2.63034 -1.12069 3.04613 0.96816 -1.49490 2.68543 0.62298 1.19055 -0.91230 -2.97475 3.07040 0.89160 -1.25531 -1.02494 3.07944 0.93254 1.02468 -1.15413 2.98215 -1.20576 2.97351 0.97596 2.88421 0.78030 -1.21725 0.84021 -1.26370 3.02193 2.06605 -1.09668 -1.98884 1.13162 0.03554 -3.12719 2.84632 0.74676 -1.25587 -1.25522 2.92841 0.92578 0.90224 -1.19732 3.08324 1.54710 -0.60520 -2.60655 -2.65295 1.47793 -0.52342 -0.63391 -2.78621 1.49562 1.52967 -0.62221 -2.61857 -2.69216 1.43914 -0.55722 -0.64793 -2.79982 1.48700 -0.71850 1.41567 -2.85953 1.42178 -2.72724 -0.71925 -2.85935 -0.72519 1.28280 -0.64332 -2.78520 1.48663 1.49287 -0.64902 -2.66037 -2.78708 1.35422 -0.65713 -0.00316 3.13528 -3.12383 0.01460 -3.13461 0.01567 -0.01335 3.13692 3.13272 -0.00596 -0.00592 3.13859 0.00300 -3.13573 3.13594 -0.00279 -0.00459 3.14018 3.13398 -0.00443 0.00608 -3.13870 -3.13839 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.009415 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.981879e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 4 31 11 16 17 4 5 10 18 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 12 13 14 30 15 32 15 33 34 35 36 37 38 39 40 1.4824 0.9925 1.4501 1.4629 1.4665 1.5572 1.5623 1.5324 1.1092 1.5478 1.1059 1.5499 1.107 1.1088 1.5503 1.1065 1.1104 1.5518 1.1094 1.1078 1.5521 1.1091 1.1072 1.1085 1.1086 1.4283 1.4195 1.419 1.41 1.0974 1.411 1.0955 1.4138 1.096 1.0959 1.1243 1.1028 1.1087 1.1196 1.1084 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 4 11 11 16 4 4 4 5 5 10 1 1 1 3 3 6 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 35 35 36 2 2 2 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 31 16 17 17 5 10 18 10 18 18 3 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 12 12 10 13 13 14 30 30 15 32 32 15 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 108.2582 119.0688 118.9269 116.6644 114.4026 110.794 106.4388 110.2426 106.4151 108.2086 109.839 109.5179 102.7738 116.0136 109.5032 108.3596 114.4383 106.7598 110.2319 108.8912 110.2961 105.7954 114.0059 105.6531 110.1783 109.513 110.5457 106.5718 115.4407 108.3221 109.2777 109.622 108.0617 105.6786 115.365 108.0902 109.2849 109.7819 108.335 105.5381 115.3025 109.2075 108.1309 108.3797 109.3158 106.1195 122.1345 119.4593 118.3964 123.4428 117.0644 119.4926 121.7274 119.3092 118.9615 121.4202 117.5128 121.0667 119.7418 120.0033 120.2547 119.2157 120.2851 120.4989 114.2927 109.8067 110.0561 107.786 106.4276 108.2563 114.6378 109.6063 109.6534 107.1272 107.7589 107.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 31 31 31 16 16 17 17 11 11 11 17 17 17 11 11 11 16 16 16 5 5 5 10 10 10 18 18 18 4 4 4 10 10 10 18 18 18 4 4 5 5 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 12 12 3 3 11 11 2 2 10 10 10 10 30 30 11 11 32 32 12 12 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 19 10 13 10 13 35 36 37 35 36 37 38 39 40 38 39 40 1 6 19 1 6 19 1 6 19 7 20 21 7 20 21 7 20 21 11 12 11 12 11 12 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 2 13 2 13 14 30 14 30 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 -57.008 71.4963 -173.4779 -79.769 100.4116 73.5893 -106.2301 89.7289 -31.5209 -150.5954 -64.2201 174.5301 55.4556 -85.9096 153.6063 35.4302 68.0778 -52.4062 -170.5824 175.9134 51.0726 -71.9297 -58.7281 176.4312 53.4289 58.6939 -66.1468 170.8509 -69.0837 170.3681 55.914 165.2685 44.7203 -69.7338 48.1494 -72.3988 173.1471 118.2681 -62.8893 -114.0655 64.7772 1.9353 -179.2221 163.0782 42.7787 -71.9641 -71.9166 167.7839 53.0411 51.6828 -68.6167 176.6405 88.6578 -34.6585 -149.3292 -151.9834 84.7002 -29.9705 -36.306 -159.6224 85.7069 87.6552 -35.6357 -150.0204 -154.234 82.475 -31.9096 -37.1067 -160.3977 85.2177 -41.1748 81.1034 -163.8443 81.4527 -156.2692 -41.2169 -163.8367 -41.5586 73.4938 -36.8602 -159.5806 85.1752 85.5315 -37.1888 -152.433 -159.691 77.5887 -37.6555 -0.1093 179.706 -178.9637 0.8515 -179.6623 0.8377 -0.7764 179.7236 179.4803 -0.3417 -0.3466 179.8315 0.1721 -179.6648 179.6737 -0.1632 -0.2666 179.9195 179.5491 -0.2648 0.3555 -179.831 -179.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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0.10753 0.06484 1.17428 0.81389 0.71874 0.64873 0.86752 0.90193 0.87083 0.05648 0.17396 0.06198 1.17447 0.81394 0.74441 0.54956 0.85030 0.91420 0.77362 0.01986 0.20757 0.08432 1.17428 0.81413 0.72248 0.64513 0.88940 0.89823 0.87874 0.09871 0.14669 0.14576 1.17428 0.81413 0.72555 0.62801 0.86260 0.89123 0.91742 0.08368 0.14798 0.17355 1.17428 0.81419 0.72360 0.62772 0.86286 0.88876 0.91050 0.05985 0.17201 0.19667 1.17427 0.81425 0.72330 0.62045 0.90426 0.89472 0.86626 0.14580 0.18077 0.08777 1.17430 0.81423 0.72604 0.59761 0.88003 0.90648 0.87110 0.14970 0.19141 0.10127 1.17436 0.81375 0.75441 0.36735 0.90837 0.92160 0.77096 -0.20977 -0.26228 0.20404 1.17438 0.81380 0.75493 0.43398 0.94210 0.82422 0.80716 0.04166 -0.08330 0.22360 1.17432 0.81396 0.75198 0.52956 0.94029 0.92798 0.77293 0.13998 0.07582 0.24439 1.17440 0.81392 0.75564 0.54030 0.93309 0.93433 0.75092 0.16322 0.02913 0.24247 1.17437 0.81408 0.75264 0.53734 0.92403 0.94407 0.75876 -0.01598 0.16121 0.24479 1.17438 0.81411 0.75416 0.52808 0.93797 0.92721 0.76146 0.10150 -0.00140 0.24671 1.17431 0.81421 0.73442 0.71072 0.91517 0.93114 0.82366 0.19710 0.21536 0.12482 1.17429 0.81425 0.73339 0.70178 0.90413 0.91849 0.85524 0.16820 0.21521 0.15486 0.51274 0.31564 0.51705 0.25701 0.51363 0.26417 0.51493 0.28719 0.51024 0.26076 0.51636 0.29255 0.51663 0.29001 0.51500 0.27540 0.51577 0.28456 0.51489 0.27812 0.51582 0.28074 0.51598 0.27987 0.52104 0.25017 0.49381 0.21680 0.51512 0.21764 0.52031 0.25231 0.51995 0.24919 0.52883 0.29179 0.51113 0.23088 0.51413 0.26263 0.51982 0.28487 0.51418 0.26161 0.51273 0.24622 1.3904 -1.1068 1.7136 2.4688 -102.1853 -95.9290 -111.7175 -0.8230 2.1439 2.8590 1.0920 7.3483 -8.4403 -0.8230 2.1439 2.8590 -21.1353 25.1568 15.0963 -10.6350 21.0330 -8.0413 -5.5300 -6.7290 -7.1239 -2.2179 -3433.9316 -1215.5980 -928.5258 -56.6204 -48.7958 -2.4272 -6.8452 -24.1543 -3.1236 -795.2409 -749.4409 -365.8879 4.1784 -11.4524 28.4523 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,9,7,8,14,15,12,5,13,6,10,3,11,4,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.3,12.3,14.3/rA:40ONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6;s7s8;s3;s2s10;s10;s11;s12;s13s14;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s1;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.943145 0.000000 2.487882 3.043840 0.000000 1.482437 4.128437 1.557246 0.000000 3.904840 4.070135 1.562289 2.622217 0.000000 2.475161 5.242907 2.633411 1.547779 3.126541 0.000000 4.560264 4.966613 2.616550 3.267711 1.549871 3.012816 0.000000 3.859181 6.231424 3.304819 2.598359 3.044860 1.550305 2.622196 0.000000 4.804286 6.209377 3.476928 3.449237 2.622299 2.621854 1.551782 1.552117 0.000000 2.950510 2.534945 1.532385 2.543136 2.538818 3.961510 3.931295 4.635057 4.869125 0.000000 3.622007 1.450145 2.591654 3.652922 3.616806 5.025430 4.869135 5.873790 5.999970 1.428310 0.000000 3.619365 3.803944 2.550067 3.123156 3.132236 4.558347 4.645845 4.972331 5.351376 1.419519 2.446129 0.000000 4.654144 2.447238 3.882013 4.815655 4.782459 6.280642 6.147385 7.085909 7.261960 2.459513 1.418992 2.802068 0.000000 4.659187 4.288800 3.861904 4.434822 4.433630 5.917238 5.974051 6.362659 6.738179 2.471531 2.840916 1.410050 2.436644 0.000000 5.103225 3.761348 4.389845 5.145083 5.127587 6.668276 6.627506 7.306344 7.590610 2.858008 2.468191 2.442364 1.410993 1.413830 0.000000 3.530028 1.462949 3.537804 4.156267 4.828029 5.111851 5.502360 6.363393 6.548800 3.347428 2.510902 4.623063 3.419427 5.175300 4.682759 0.000000 4.911714 1.466512 3.436330 4.768121 3.966842 5.621648 4.586298 6.394074 6.013839 3.299428 2.512145 4.579403 3.466914 5.166467 4.714250 2.493283 0.000000 2.677979 2.517985 1.109154 2.152399 2.156465 2.893442 2.730322 3.775015 3.767112 2.154213 2.643577 3.447238 4.057411 4.624862 4.872325 2.827281 2.736884 0.000000 2.036107 4.793882 2.190458 1.105948 2.967430 2.167276 3.816375 2.765685 3.799192 2.731797 4.010947 2.764423 4.952737 4.022243 4.971568 4.951147 5.521276 3.070427 0.000000 4.645282 3.805818 2.159551 3.531816 1.107018 4.180250 2.176833 4.129577 3.504602 2.615581 3.387642 3.232963 4.430055 4.319168 4.830424 4.835054 3.456000 2.528104 3.865644 0.000000 4.237079 4.879223 2.206416 2.853630 1.108795 3.371933 2.196296 2.952194 2.731679 2.871148 4.147355 2.937527 5.125017 4.215971 5.168465 5.662972 4.920072 3.084841 2.776360 1.767243 0.000000 2.526907 5.930284 3.522183 2.131689 4.178419 1.106489 4.101923 2.184885 3.517164 4.671892 5.694306 5.151802 6.870517 6.431913 7.198647 5.593463 6.471024 3.773064 2.497607 5.233129 4.312449 0.000000 2.832454 5.033259 2.850056 2.194167 3.345121 1.110426 2.899308 2.201096 2.740019 4.286069 5.126935 5.153820 6.479281 6.501774 7.077723 4.775502 5.241063 2.675559 3.093054 4.279726 3.887967 1.777145 0.000000 4.361785 4.552583 2.672955 3.324077 2.171146 2.984448 1.109392 3.053080 2.189751 4.063475 4.766002 5.048307 6.134695 6.356602 6.826135 4.895132 4.096329 2.332423 4.134414 2.663945 3.075244 4.036345 2.479255 0.000000 5.621452 5.505858 3.498389 4.332613 2.182459 4.103743 1.107835 3.530428 2.168254 4.623567 5.452807 5.277966 6.655821 6.514525 7.127595 6.199143 4.869575 3.558831 4.813449 2.337558 2.702455 5.180357 3.939898 1.767007 0.000000 3.979808 6.413293 3.378001 2.657097 3.057185 2.168296 3.088874 1.109144 2.191925 4.445635 5.806728 4.462952 6.875503 5.792363 6.883770 6.679560 6.689339 4.124753 2.373805 4.112715 2.580536 2.652991 3.078441 3.753073 3.916075 0.000000 4.552334 7.228617 4.365107 3.483062 4.133673 2.182485 3.522890 1.107232 2.171693 5.694381 6.919754 5.991638 8.132647 7.362184 8.336688 7.235763 7.394922 4.756758 3.590748 5.203906 4.000749 2.356542 2.703413 3.861367 4.325720 1.764686 0.000000 5.642253 6.960395 4.172541 4.209875 3.044581 3.523373 2.183712 2.173204 1.108491 5.401866 6.606794 5.656344 7.771945 6.985026 7.948693 7.444189 6.721151 4.621508 4.323761 3.795097 2.814425 4.337321 3.807339 3.070836 2.379585 2.373057 2.607340 0.000000 5.390447 6.774086 4.269399 4.183934 3.530983 3.079254 2.169692 2.185460 1.108556 5.741113 6.761777 6.356473 8.086779 7.751293 8.529660 6.978289 6.465665 4.323260 4.673979 4.323835 3.799712 3.844928 2.873317 2.386494 2.570469 3.063135 2.365980 1.772003 0.000000 3.752021 4.704201 2.736536 2.971472 3.007756 4.223140 4.429849 4.371899 4.856982 2.178153 3.441976 1.097369 3.899387 2.165866 3.430822 5.432621 5.370261 3.801513 2.311584 3.347759 2.460662 4.776194 4.991383 5.012993 5.080697 3.681070 5.332793 5.025182 5.919034 0.000000 0.992459 3.518390 2.630886 2.025953 4.081297 2.735351 4.564355 4.222111 4.966191 3.204512 3.576338 4.170505 4.714356 5.183700 5.415708 2.850959 4.417512 2.390362 2.867857 4.727200 4.641346 2.883313 2.686434 4.131343 5.592904 4.555701 4.902987 5.912765 5.407694 4.455276 0.000000 5.396917 2.604570 4.745582 5.705076 5.661972 7.125216 6.936188 8.012025 8.131879 3.437020 2.156358 3.897219 1.095505 3.439291 2.187775 3.461600 3.545182 4.722229 5.941046 5.225194 6.106429 7.701483 7.209130 6.806204 7.395382 7.877401 9.052523 8.689091 8.891831 4.994584 5.308963 0.000000 5.411421 5.384699 4.725928 5.133200 5.141209 6.556663 6.672523 6.854064 7.294750 3.459084 3.936857 2.175995 3.433973 1.095980 2.182093 6.244944 6.233943 5.586298 4.522665 5.067287 4.714510 7.001889 7.256208 7.172809 7.179629 6.138352 7.797765 7.412498 8.354058 2.489491 6.047241 4.354292 0.000000 6.082983 4.626820 5.485698 6.202756 6.185071 7.735118 7.693642 8.364825 8.659165 3.953854 3.458597 3.439319 2.179768 2.184608 1.095866 5.506432 5.556489 5.948277 5.972979 5.831832 6.177606 8.224972 8.159683 7.903614 8.151451 7.895932 9.384820 8.977666 9.610939 4.338963 6.398321 2.528978 2.522210 0.000000 2.998790 2.181177 3.201584 3.594088 4.491717 4.284704 4.915706 5.599894 5.821561 3.497607 3.092153 4.827383 4.238717 5.631994 5.390674 1.124281 2.876529 2.342144 4.536887 4.701720 5.372127 4.737806 3.813710 4.199423 5.697225 6.053861 6.390845 6.796093 6.142641 5.455403 2.138535 4.461512 6.675307 6.308247 0.000000 3.293648 2.109421 3.872915 4.214706 5.315217 5.314924 6.139946 6.645153 7.053157 3.438062 2.626516 4.500384 3.243428 4.890673 4.361720 1.102773 3.424155 3.409979 4.850945 5.412967 6.001666 5.629778 5.149800 5.635549 6.924319 6.847821 7.487873 7.926925 7.557431 5.328577 2.768445 3.292854 5.899966 5.105444 1.799322 0.000000 4.548593 2.117088 4.549447 5.205655 5.731586 6.041106 6.278198 7.297645 7.383253 4.378099 3.388558 5.654111 4.100265 6.107504 5.448562 1.108746 2.740585 3.727671 6.041636 5.639846 6.632399 6.508557 5.572514 5.561479 6.885821 7.689798 8.137594 8.303753 7.712689 6.501315 3.779638 3.863663 7.182624 6.163324 1.788401 1.792063 0.000000 4.707048 2.184749 3.043633 4.351886 3.361903 4.945196 3.672574 5.618212 5.102520 3.408047 3.066569 4.735627 4.254220 5.578597 5.384414 2.908320 1.119603 2.204764 5.201953 2.972795 4.419590 5.862770 4.454630 3.071005 3.941790 6.035944 6.577517 5.849506 5.456981 5.338823 4.187260 4.517119 6.616755 6.321686 2.851295 3.907685 3.252615 0.000000 5.669723 2.114284 4.451956 5.685402 5.007689 6.448911 5.462361 7.295937 6.881902 4.338271 3.395064 5.622135 4.160351 6.114091 5.497227 2.712707 1.108435 3.631310 6.502335 4.498696 5.995827 7.248275 5.940663 4.835215 5.688544 7.675806 8.248852 7.634559 7.215739 6.448675 5.043479 3.966154 7.188566 6.235268 3.165492 3.698632 2.489449 1.792506 0.000000 5.565436 2.111240 3.771737 5.247343 3.999424 6.180251 4.767971 6.759713 6.264615 3.400394 2.643582 4.463989 3.320947 4.898327 4.421973 3.419278 1.103626 3.334206 5.850895 3.228088 4.835019 7.094613 5.919341 4.492834 4.872601 6.929194 7.810717 6.818065 6.809455 5.269060 5.219431 3.410947 5.904760 5.189701 3.896080 4.208349 3.697185 1.795901 1.787559 0.000000 0.6839655 0.3217718 0.2932367 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= 213 213 213 213 213 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 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= 11026 NPrTT= 55041 LenC2= 10297 LenP2D= 33769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.997713505275 -714.105521874973 -0.107808369699 -714.338604692750 -0.233082817776 -714.342481272105 -0.003876579355 -714.348929040101 -0.006447767996 -714.349550309148 -0.000621269047 -714.349577868630 -0.000027559481 -714.349582552079 -0.000004683449 -714.349964184696 -0.000381632617 -714.349965151894 -0.000000967198 -714.349965090828 0.000000061066 -714.349965214755 -0.000000123927 -714.349965221820 -0.000000007065 -714.349965222830 -0.000000001010 -714.349965222862 -0.000000000032 -714.349965222901 -0.000000000039 -714.349965223 16 7.111811876285e+02 -4.249605202729e+03 1.529823141442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47042852e-01 -4.35446330e-01 6.74181070e-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 7 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 1 1 1 1 1 1 -0.014760577 0.001478423 -0.025262804 0.026250139 -0.004006000 -0.004159211 0.001730458 -0.000175623 -0.001530781 0.005092306 -0.004173335 0.000062395 -0.002853452 -0.001926506 0.008329335 0.005162891 0.007044903 -0.005227819 0.002810329 -0.003104574 0.008922034 0.011114220 0.003784747 -0.002031977 0.011890057 -0.000011106 0.006090980 0.003021254 -0.005597472 -0.001580889 -0.019343058 -0.005308120 0.001322055 0.003538475 0.003582723 0.000456942 -0.002865699 -0.001663830 -0.000684553 0.000178953 0.009775847 0.000139434 -0.010468802 0.006231592 -0.000541725 -0.020181059 -0.002359737 0.003683575 -0.012212363 -0.004174807 0.002451745 0.003213815 0.014027990 -0.003773176 0.004314677 -0.004335495 0.006616669 -0.000140646 -0.000785760 -0.001803952 -0.000065299 0.000973372 0.000032539 -0.003400094 0.002405934 0.002028633 -0.001764838 -0.003141800 0.001518655 -0.001946936 -0.000290508 -0.000381488 0.001286157 -0.000382320 -0.000540839 -0.001419556 -0.000458534 -0.001626250 0.000155429 0.000650071 0.001612506 0.000056420 0.000190869 0.000483368 0.000130130 -0.000469829 0.000182294 0.003682361 0.002611055 0.000299784 0.001416421 -0.002851750 0.000335675 0.000343838 -0.003234169 0.000361074 -0.000365219 0.005379278 0.000146388 -0.004889617 0.002355164 0.000116789 0.004287910 -0.004198240 0.001561449 0.002167975 0.000784383 -0.000536221 0.001216819 -0.002747557 0.000746261 0.003189620 -0.004039928 0.002137550 0.000442084 -0.002849093 -0.000091863 -0.000015523 0.001009738 0.000135417 0.026250139 0.005853774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.366572054876 -714.366585256456 -0.000013201580 -714.366584981834 0.000000274622 -714.366585398223 -0.000000416389 -714.366585405926 -0.000000007703 -714.366585409329 -0.000000003403 -714.366585409500 -0.000000000171 -714.366585409501 0.000000000000 -714.366585410 8 7.105499693646e+02 -4.212244574939e+03 1.511656975412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S 1.13237 0.85942 0.94781 0.91319 1.27149 1.03195 1.12754 0.48708 0.23694 0.41296 1.15909 0.83122 0.79719 0.76643 1.27736 0.91067 0.89894 0.46010 0.08228 0.06228 1.17431 0.81392 0.71955 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0.09570 0.00838 0.25101 1.17431 0.81435 0.73277 0.69920 0.91904 0.91602 0.83379 0.19857 0.20624 0.13741 1.17430 0.81435 0.73253 0.69788 0.92386 0.91187 0.83582 0.20354 0.19807 0.13812 0.51614 0.28469 0.52045 0.26170 0.51431 0.27132 0.51381 0.28940 0.51155 0.26505 0.51339 0.30213 0.51533 0.29200 0.51487 0.28083 0.51494 0.28732 0.51484 0.28071 0.51534 0.28246 0.51550 0.28200 0.51762 0.26015 0.49036 0.19098 0.51365 0.23206 0.51662 0.26074 0.51606 0.25854 0.51313 0.32459 0.51171 0.23866 0.51209 0.27025 0.51209 0.29802 0.51226 0.27253 0.51269 0.25199 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 N 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 H H H H H H -0.420768 -0.245554 -0.283196 -0.138537 -0.408457 -0.404805 -0.413264 -0.403732 -0.407434 0.525821 0.152892 -0.380127 -0.339339 -0.277076 -0.247536 -0.631692 -0.630343 0.199169 0.217857 0.214369 0.196788 0.223398 0.184477 0.192670 0.204292 0.197742 0.204449 0.202198 0.202504 0.222229 0.318666 0.254289 0.222634 0.225398 0.162284 0.249634 0.217663 0.189894 0.215217 0.235324 0.00000 5.39627392e-01 -4.63211131e-01 6.70331491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3716 -1.1774 1.7038 2.4840 -99.5572 -95.9727 -111.5834 0.1678 0.6475 2.8488 2.8139 6.3984 -9.2123 0.1678 0.6475 2.8488 -26.6391 23.8376 16.8024 -15.0597 14.8628 -4.4912 -3.8740 -9.7086 -6.1444 0.0249 -3511.1029 -1289.4821 -955.0560 -61.0374 -33.2462 -20.7919 14.5380 -5.1895 24.1501 -805.1875 -771.1397 -381.7755 6.0255 -9.3937 17.6930 0 -714.3665854 6.521E-9 1.389E-5 2.0920574,4.7570595,-6.8491169,0.1247395,0.4813849,2.118007 C01 [X(C15H23N1O1)] 0.5396274 -0.4632111 0.6703315 @ -0.000011396 -0.000016911 -0.000041300 -0.000018435 -0.000044242 0.000006987 0.000035611 0.000000543 -0.000038014 0.000021295 0.000005308 0.000064792 0.000004461 -0.000001632 0.000019374 -0.000005354 0.000004055 -0.000002352 0.000001344 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-0.000008398 -0.000000602 0.000001077 0.000000871 0.000009315 -0.000006096 -0.000014260 -0.000002624 -0.000010506 -0.000012762 0.000002710 0.000004942 0.000008419 0.000012071 0.000006150 0.000016089 0.000006487 0.000004476 0.000004108 -0.000003595 -0.000003309 0.000017991 210.1665999999999 AuxInfo=1/0/N:16,17,9,7,8,14,15,12,5,13,6,10,3,11,4,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.3,12.3,14.3/rA:40ONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6;s7s8;s3;s2s10;s10;s11;s12;s13s14;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s1;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278133 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,9,7,8,14,15,12,5,13,6,10,3,11,4,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.3,12.3,14.3/rA:40ONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6;s7s8;s3;s2s10;s10;s11;s12;s13s14;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s1;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27229.inp" -scrdir="/scratch/" chk=000278133-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 000278133 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 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000157 0.000037 0.032228 0.009287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.047996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.6710865373 216 500 216 64 64 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,9,7,8,14,15,12,5,13,6,10,3,11,4,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.3,12.3,14.3/rA:40ONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6;s7s8;s3;s2s10;s10;s11;s12;s13s14;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s1;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.943145 0.000000 2.487882 3.043839 0.000000 1.482437 4.128437 1.557246 0.000000 3.904840 4.070135 1.562289 2.622216 0.000000 2.475160 5.242907 2.633411 1.547779 3.126541 0.000000 4.560263 4.966613 2.616550 3.267711 1.549872 3.012816 0.000000 3.859181 6.231423 3.304819 2.598358 3.044859 1.550305 2.622195 0.000000 4.804285 6.209376 3.476928 3.449237 2.622298 2.621854 1.551782 1.552118 0.000000 2.950510 2.534945 1.532385 2.543136 2.538818 3.961511 3.931296 4.635056 4.869125 0.000000 3.622007 1.450145 2.591654 3.652923 3.616807 5.025431 4.869136 5.873790 5.999970 1.428310 0.000000 3.619365 3.803943 2.550067 3.123156 3.132235 4.558347 4.645845 4.972331 5.351376 1.419519 2.446129 0.000000 4.654144 2.447238 3.882012 4.815655 4.782458 6.280642 6.147385 7.085909 7.261959 2.459512 1.418992 2.802067 0.000000 4.659187 4.288799 3.861904 4.434822 4.433629 5.917238 5.974051 6.362658 6.738179 2.471530 2.840916 1.410049 2.436644 0.000000 5.103224 3.761348 4.389845 5.145083 5.127586 6.668275 6.627506 7.306343 7.590609 2.858007 2.468190 2.442364 1.410992 1.413829 0.000000 3.530029 1.462949 3.537804 4.156268 4.828029 5.111852 5.502360 6.363393 6.548799 3.347428 2.510902 4.623062 3.419427 5.175299 4.682758 0.000000 4.911714 1.466512 3.436330 4.768121 3.966842 5.621648 4.586299 6.394074 6.013839 3.299428 2.512145 4.579403 3.466914 5.166466 4.714250 2.493283 0.000000 2.677979 2.517985 1.109154 2.152399 2.156465 2.893443 2.730322 3.775015 3.767112 2.154214 2.643577 3.447238 4.057411 4.624862 4.872325 2.827281 2.736885 0.000000 2.036107 4.793882 2.190458 1.105949 2.967429 2.167277 3.816375 2.765685 3.799192 2.731797 4.010947 2.764423 4.952736 4.022242 4.971567 4.951147 5.521276 3.070427 0.000000 4.645282 3.805817 2.159552 3.531816 1.107018 4.180250 2.176834 4.129577 3.504602 2.615581 3.387642 3.232963 4.430054 4.319167 4.830423 4.835053 3.456000 2.528105 3.865644 0.000000 4.237079 4.879223 2.206417 2.853630 1.108795 3.371934 2.196296 2.952193 2.731678 2.871148 4.147356 2.937528 5.125017 4.215971 5.168465 5.662972 4.920072 3.084842 2.776360 1.767244 0.000000 2.526907 5.930284 3.522183 2.131689 4.178419 1.106489 4.101923 2.184885 3.517164 4.671893 5.694307 5.151803 6.870517 6.431913 7.198647 5.593464 6.471024 3.773064 2.497608 5.233130 4.312450 0.000000 2.832454 5.033259 2.850056 2.194166 3.345121 1.110426 2.899307 2.201096 2.740018 4.286069 5.126935 5.153820 6.479281 6.501774 7.077722 4.775502 5.241064 2.675559 3.093054 4.279726 3.887966 1.777145 0.000000 4.361784 4.552582 2.672955 3.324076 2.171147 2.984448 1.109393 3.053081 2.189751 4.063475 4.766002 5.048307 6.134694 6.356602 6.826134 4.895131 4.096329 2.332422 4.134414 2.663946 3.075244 4.036345 2.479255 0.000000 5.621451 5.505857 3.498389 4.332612 2.182459 4.103743 1.107835 3.530428 2.168253 4.623568 5.452807 5.277966 6.655821 6.514524 7.127594 6.199143 4.869575 3.558831 4.813449 2.337558 2.702455 5.180357 3.939897 1.767007 0.000000 3.979807 6.413293 3.378001 2.657097 3.057185 2.168296 3.088874 1.109143 2.191925 4.445635 5.806728 4.462952 6.875503 5.792363 6.883769 6.679560 6.689339 4.124753 2.373805 4.112715 2.580536 2.652991 3.078440 3.753073 3.916075 0.000000 4.552334 7.228617 4.365108 3.483062 4.133673 2.182485 3.522890 1.107232 2.171693 5.694382 6.919754 5.991639 8.132647 7.362184 8.336687 7.235763 7.394923 4.756758 3.590749 5.203907 4.000749 2.356542 2.703412 3.861368 4.325720 1.764686 0.000000 5.642254 6.960396 4.172542 4.209875 3.044581 3.523374 2.183712 2.173204 1.108492 5.401867 6.606795 5.656344 7.771946 6.985026 7.948693 7.444190 6.721152 4.621509 4.323761 3.795098 2.814425 4.337322 3.807340 3.070837 2.379586 2.373057 2.607340 0.000000 5.390448 6.774087 4.269400 4.183934 3.530983 3.079255 2.169692 2.185461 1.108557 5.741114 6.761778 6.356474 8.086779 7.751294 8.529660 6.978290 6.465666 4.323260 4.673980 4.323835 3.799712 3.844929 2.873317 2.386495 2.570469 3.063136 2.365980 1.772003 0.000000 3.752020 4.704201 2.736536 2.971473 3.007755 4.223140 4.429849 4.371899 4.856982 2.178153 3.441977 1.097369 3.899387 2.165866 3.430821 5.432621 5.370261 3.801513 2.311583 3.347759 2.460662 4.776194 4.991382 5.012993 5.080697 3.681070 5.332793 5.025182 5.919035 0.000000 0.992459 3.518389 2.630886 2.025953 4.081297 2.735350 4.564355 4.222110 4.966191 3.204512 3.576338 4.170505 4.714356 5.183700 5.415707 2.850960 4.417512 2.390361 2.867858 4.727200 4.641346 2.883313 2.686434 4.131342 5.592903 4.555700 4.902987 5.912766 5.407694 4.455276 0.000000 5.396917 2.604571 4.745582 5.705077 5.661973 7.125217 6.936189 8.012025 8.131879 3.437020 2.156358 3.897218 1.095506 3.439291 2.187775 3.461600 3.545182 4.722230 5.941046 5.225194 6.106430 7.701483 7.209131 6.806204 7.395382 7.877401 9.052524 8.689092 8.891831 4.994584 5.308964 0.000000 5.411421 5.384699 4.725928 5.133200 5.141209 6.556663 6.672523 6.854064 7.294750 3.459084 3.936857 2.175995 3.433973 1.095981 2.182093 6.244944 6.233944 5.586299 4.522665 5.067287 4.714511 7.001889 7.256208 7.172809 7.179629 6.138352 7.797766 7.412498 8.354058 2.489491 6.047242 4.354293 0.000000 6.082984 4.626820 5.485698 6.202757 6.185071 7.735118 7.693642 8.364825 8.659165 3.953853 3.458597 3.439319 2.179768 2.184608 1.095867 5.506432 5.556489 5.948278 5.972979 5.831832 6.177607 8.224973 8.159683 7.903614 8.151451 7.895933 9.384820 8.977666 9.610939 4.338964 6.398321 2.528978 2.522211 0.000000 2.998791 2.181177 3.201584 3.594088 4.491718 4.284705 4.915706 5.599894 5.821561 3.497608 3.092154 4.827384 4.238718 5.631994 5.390674 1.124281 2.876529 2.342144 4.536887 4.701720 5.372128 4.737806 3.813711 4.199422 5.697225 6.053861 6.390845 6.796094 6.142642 5.455403 2.138536 4.461512 6.675308 6.308248 0.000000 3.293649 2.109421 3.872914 4.214706 5.315216 5.314924 6.139946 6.645153 7.053156 3.438062 2.626516 4.500384 3.243428 4.890673 4.361719 1.102773 3.424154 3.409979 4.850945 5.412967 6.001666 5.629779 5.149800 5.635549 6.924319 6.847821 7.487874 7.926926 7.557432 5.328577 2.768445 3.292854 5.899966 5.105444 1.799322 0.000000 4.548594 2.117088 4.549447 5.205655 5.731586 6.041107 6.278199 7.297645 7.383253 4.378099 3.388559 5.654111 4.100266 6.107503 5.448562 1.108746 2.740584 3.727670 6.041636 5.639846 6.632399 6.508557 5.572515 5.561478 6.885821 7.689798 8.137595 8.303754 7.712690 6.501315 3.779638 3.863663 7.182624 6.163324 1.788401 1.792063 0.000000 4.707048 2.184749 3.043633 4.351886 3.361903 4.945196 3.672574 5.618212 5.102519 3.408047 3.066569 4.735627 4.254220 5.578596 5.384413 2.908319 1.119604 2.204764 5.201953 2.972794 4.419590 5.862770 4.454630 3.071004 3.941790 6.035944 6.577517 5.849507 5.456981 5.338823 4.187259 4.517119 6.616755 6.321686 2.851295 3.907685 3.252615 0.000000 5.669723 2.114283 4.451955 5.685402 5.007689 6.448911 5.462361 7.295937 6.881901 4.338271 3.395064 5.622134 4.160351 6.114090 5.497226 2.712706 1.108434 3.631309 6.502335 4.498695 5.995826 7.248275 5.940663 4.835214 5.688543 7.675805 8.248852 7.634559 7.215739 6.448674 5.043478 3.966153 7.188566 6.235268 3.165492 3.698631 2.489449 1.792506 0.000000 5.565436 2.111240 3.771737 5.247343 3.999424 6.180251 4.767971 6.759712 6.264614 3.400394 2.643582 4.463988 3.320948 4.898326 4.421973 3.419278 1.103626 3.334207 5.850895 3.228087 4.835019 7.094613 5.919341 4.492833 4.872600 6.929193 7.810717 6.818064 6.809455 5.269060 5.219431 3.410947 5.904760 5.189701 3.896081 4.208349 3.697185 1.795901 1.787559 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,9,7,8,14,15,12,5,13,6,10,3,11,4,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.3,12.3,14.3/rA:40ONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6;s7s8;s3;s2s10;s10;s11;s12;s13s14;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s1;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6839656 0.3217719 0.2932367 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= 11026 NPrTT= 55041 LenC2= 10297 LenP2D= 33769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.028330528205 -714.130060009225 -0.101729481020 -714.356493281509 -0.226433272284 -714.360410580420 -0.003917298910 -714.366057661016 -0.005647080596 -714.366544964601 -0.000487303585 -714.366576318333 -0.000031353733 -714.366582196885 -0.000005878552 -714.366551790547 0.000030406338 -714.366552271031 -0.000000480483 -714.366552224265 0.000000046765 -714.366552421788 -0.000000197522 -714.366552435929 -0.000000014142 -714.366552436071 -0.000000000141 -714.366552436139 -0.000000000069 -714.366552436119 0.000000000020 -714.366552436 16 7.105501013477e+02 -4.212244797489e+03 1.511657057168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755405. 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= 23436 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= 9.73D-15 1.00D-09 XBig12= 2.58D+02 7.74D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 5.95D+01 2.00D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.03D-01 5.26D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 4.44D-05 5.27D-04. 57 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 5.79D-09 5.63D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 5.61D-13 5.99D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 5.47D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.259 5.150 172.179 -1.095 1.889 128.041 319.214 3.363 321.578 -0.861 6.514 204.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3404S 2018-03-25T19:21:00.000+02:00 -18.74576 -13.98620 -9.94257 -9.92764 -9.91534 -9.91302 -9.90531 -9.90503 -9.89875 -9.89726 -9.89557 -9.89353 -9.89349 -9.89208 -9.89167 -9.89084 -9.88920 -0.91389 -0.83684 -0.76545 -0.74177 -0.70224 -0.67908 -0.66661 -0.65138 -0.63964 -0.59135 -0.57816 -0.57118 -0.54094 -0.50982 -0.50915 -0.49097 -0.45668 -0.44079 -0.42244 -0.41634 -0.40889 -0.40435 -0.39598 -0.38829 -0.38420 -0.37494 -0.37345 -0.35461 -0.34503 -0.34271 -0.34146 -0.33333 -0.32571 -0.32560 -0.31352 -0.30558 -0.30354 -0.29691 -0.28484 -0.27889 -0.26972 -0.26433 -0.25501 -0.21573 -0.20980 -0.20701 -0.15444 -0.03079 -0.02946 0.03642 0.06410 0.08260 0.08494 0.09186 0.09603 0.10251 0.10814 0.11144 0.12136 0.12330 0.13321 0.13446 0.13838 0.14384 0.14816 0.15425 0.15562 0.15920 0.16634 0.16713 0.17660 0.17973 0.18414 0.19206 0.19623 0.19815 0.21275 0.21745 0.22111 0.22315 0.23025 0.23507 0.24024 0.24867 0.25853 0.26748 0.27322 0.27548 0.28412 0.29357 0.29923 0.30098 0.30947 0.31373 0.32000 0.33199 0.33549 0.34402 0.34800 0.35863 0.36238 0.36963 0.37732 0.38305 0.39564 0.39714 0.39935 0.40852 0.41127 0.41801 0.42845 0.43171 0.44429 0.44820 0.45376 0.45901 0.47240 0.48026 0.48445 0.50009 0.51016 0.52013 0.53496 0.55215 0.56753 0.58238 0.59867 0.61383 0.62144 0.62997 0.63686 0.65078 0.68514 0.69273 0.71726 0.72390 0.78298 0.79811 0.81580 0.85106 0.85825 0.88209 0.88507 0.89097 0.91572 0.91921 0.92289 0.93766 0.95202 0.96145 0.97478 0.99478 1.01150 1.01973 1.04469 1.06602 1.07491 1.07809 1.10050 1.10925 1.11530 1.12656 1.13707 1.14906 1.16346 1.17520 1.18886 1.19689 1.21030 1.23246 1.23837 1.25611 1.26322 1.30235 1.30644 1.36056 1.37574 1.47702 1.49150 1.55349 1.60542 1.75719 22.33884 22.49456 22.54328 22.56613 22.57745 22.58608 22.59711 22.61397 22.65932 22.67492 22.68703 22.70961 22.72092 22.73436 22.80388 31.59594 41.54222 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 N 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 H H H H H H -0.420761 -0.245504 -0.283001 -0.138587 -0.408395 -0.404790 -0.413276 -0.403734 -0.407367 0.525860 0.152827 -0.380188 -0.339334 -0.277053 -0.247545 -0.631647 -0.630422 0.199119 0.217842 0.214344 0.196736 0.223396 0.184444 0.192646 0.204292 0.197734 0.204444 0.202178 0.202488 0.222224 0.318658 0.254293 0.222626 0.225402 0.162276 0.249623 0.217659 0.189915 0.215226 0.235352 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 O N C C C C C C C C C C C C C C C -0.102103 -0.245504 -0.083882 0.079255 0.002685 0.003049 -0.016339 -0.001556 -0.002701 0.525860 0.152827 -0.157964 -0.085041 -0.054427 -0.022142 -0.002088 0.010071 0.00000 5.36991130e-01 4.98623362e-01 -6.46567031e-01 1.99258627e+02 5.15019116e+00 1.72179487e+02 -1.09495724e+00 1.88890940e+00 1.28041254e+02 -12.5106 -0.0004 -0.0003 0.0006 4.2775 14.1426 38.8911 45.5805 60.1966 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 38.0996 45.5204 60.1272 71.2415 100.4175 124.6196 138.6865 166.5153 179.5674 197.9876 215.8035 233.2233 243.7849 265.1544 296.5282 307.2359 335.9677 346.5893 363.3257 378.0609 402.6189 477.5988 488.0479 516.8435 519.4302 546.1340 568.2769 615.6534 717.9821 744.8220 751.9418 762.1549 777.7616 814.2303 840.7997 868.3800 892.1764 906.9951 942.1253 953.7890 954.8414 970.4814 986.8382 993.6545 1018.0702 1038.2297 1052.4870 1057.3143 1072.5415 1087.8087 1090.5034 1117.4767 1128.1944 1137.0952 1140.0386 1149.3607 1163.0822 1180.2123 1190.2319 1196.7360 1228.3430 1230.9528 1259.4299 1261.0735 1272.4439 1288.6556 1308.3600 1324.2710 1329.8153 1330.6502 1340.0618 1352.6475 1353.6232 1355.7789 1366.2099 1371.0932 1423.1677 1430.4034 1441.7486 1455.2163 1462.6747 1465.1967 1466.8306 1467.2224 1475.7985 1481.7307 1482.1933 1485.1753 1506.4483 1577.5340 1606.4881 2791.8804 2850.9705 2962.1235 2964.3842 2969.8192 2974.8540 2978.6391 2980.1620 2986.1336 2987.7674 3009.0962 3021.9249 3025.1675 3033.7550 3040.2420 3044.9255 3072.6515 3082.5023 3107.8264 3126.7086 3143.2332 3160.4858 3528.1945 3.6029 3.1243 3.1602 3.1844 2.6756 3.1539 2.9754 2.5189 1.2268 3.1260 1.1523 3.7335 2.0386 1.9771 1.1899 2.3499 3.3882 3.5006 3.5790 2.3478 4.2473 2.7136 3.3643 3.7143 2.8052 2.6750 3.2640 5.1411 3.3848 1.7915 1.8433 1.7920 1.8582 2.9923 2.4391 1.6325 2.0682 2.4035 2.2714 1.8264 2.1306 2.8408 1.3279 2.0727 1.8978 2.0595 2.3231 1.4250 2.3009 1.2179 2.3368 1.9727 1.3614 2.0437 1.4186 1.6286 1.1329 1.1998 1.5700 1.4590 1.5605 4.8474 1.5856 1.2271 1.3440 1.2922 1.2004 1.4116 2.2859 1.4775 1.4082 1.4033 1.6784 1.4718 1.2827 2.6803 1.1211 1.6130 1.4062 1.0711 1.0822 1.0926 1.0756 1.2576 1.6674 1.1037 1.0851 1.0529 1.1926 6.5310 6.3772 1.0612 1.0583 1.0601 1.0651 1.0625 1.0626 1.0666 1.0705 1.0767 1.0780 1.0974 1.0918 1.0947 1.0990 1.0997 1.0977 1.0966 1.0962 1.0871 1.0877 1.0937 1.1004 1.0658 0.0031 0.0038 0.0067 0.0095 0.0159 0.0289 0.0337 0.0411 0.0233 0.0722 0.0316 0.1196 0.0714 0.0819 0.0616 0.1307 0.2253 0.2478 0.2784 0.1977 0.4056 0.3647 0.4721 0.5846 0.4459 0.4701 0.6210 1.1481 1.0280 0.5856 0.6141 0.6133 0.6623 1.1688 1.0159 0.7253 0.9699 1.1650 1.1878 0.9789 1.1445 1.5764 0.7619 1.2058 1.1589 1.3080 1.5162 0.9386 1.5595 0.8492 1.6373 1.4514 1.0209 1.5569 1.0863 1.2676 0.9029 0.9847 1.3105 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