Gaussian 09 GINC-KIMIK2029 CBGUSER 000273806 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 234.18799999999987 0 1 AuxInfo=1/0/N:16,18,19,15,17,6,7,5,10,13,3,4,12,11,8,14,9,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NCCCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s8;s10;s11;s2s11;s2s12;s12;s13;s14;s15;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5160.inp" -scrdir="/scratch/" chk=000273806.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 000273806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 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 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 9 13 14 29 5 6 8 20 5 7 9 21 22 23 7 24 25 26 27 9 10 11 28 12 13 14 15 16 17 18 30 31 32 33 19 34 19 35 36 1.2058 1.4118 1.4123 1.0016 1.5615 1.5586 1.5292 1.0949 1.5527 1.5538 1.5506 1.0934 1.0964 1.0964 1.5544 1.0999 1.0991 1.1001 1.1008 1.498 1.3395 1.4441 1.1023 1.4523 1.3965 1.4344 1.4037 1.4739 1.4042 1.3885 1.0868 1.1015 1.1135 1.0959 1.3879 1.0844 1.4151 1.0882 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 22 3 3 3 7 7 24 4 4 4 6 6 26 3 3 9 1 1 4 8 8 11 10 10 12 11 11 14 2 2 11 2 2 12 12 12 18 13 13 13 31 31 32 14 14 19 15 15 19 17 17 18 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 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 18 18 18 19 19 19 14 29 29 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 10 10 4 8 8 11 28 28 12 13 13 14 15 15 11 16 16 12 17 17 18 30 30 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 108.7485 125.806 125.3837 101.6155 101.2431 115.7851 106.7922 114.485 115.2093 102.1504 100.2501 117.219 105.4985 115.1311 114.6463 94.1004 113.8755 113.5781 114.0588 113.5086 107.512 103.4046 111.6632 111.1592 111.9204 111.6713 107.1029 103.5343 110.7753 111.8862 111.7221 112.1465 106.8676 104.1882 124.4297 131.2901 124.7481 130.0508 105.2001 128.6205 118.3867 112.981 122.9829 129.6773 107.3117 107.3316 133.6736 118.9903 109.2153 120.1833 130.5663 107.3827 130.3542 122.2613 118.7125 120.1175 121.1696 111.2874 109.9652 113.981 105.7091 107.6594 107.8463 117.0941 121.2183 121.6875 121.4831 119.8406 118.6761 121.4583 119.7423 118.7994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 14 14 29 29 13 13 29 29 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 7 7 7 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 7 7 21 21 3 3 3 24 24 24 25 25 25 3 3 10 10 3 3 9 9 8 8 28 28 10 10 13 13 10 10 12 12 11 11 15 15 11 11 14 14 2 2 2 11 11 11 2 2 12 12 12 12 30 30 14 14 34 34 15 15 35 35 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 16 11 16 12 17 12 17 4 22 23 4 22 23 4 22 23 7 24 25 7 24 25 7 24 25 9 10 9 10 9 10 3 22 23 3 22 23 3 22 23 6 26 27 6 26 27 6 26 27 1 8 1 8 1 8 4 26 27 4 26 27 4 26 27 1 4 1 4 11 28 11 28 12 13 12 13 14 15 14 15 2 16 2 16 2 17 2 17 18 30 18 30 31 32 33 31 32 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 -0.4884 -178.5549 -177.7464 4.187 0.9396 -179.5449 178.2121 -2.2724 54.9821 173.5825 -62.8982 -54.9908 63.6097 -172.871 179.6772 -61.7223 61.797 -35.3555 -155.8597 84.5988 70.3054 -50.1988 -169.7404 -160.9177 78.5781 -40.9634 35.3999 -147.7468 -70.5272 106.3262 161.1165 -22.0301 -54.7579 -173.2084 63.1796 53.7058 -64.7448 171.6432 178.4253 59.9747 -63.6373 34.5637 -85.3351 155.5316 -69.8307 170.2705 51.1372 162.7187 42.8199 -76.3134 145.8889 -34.4347 -108.3213 71.355 19.4214 -160.9023 0.6466 119.8966 -120.1453 120.9756 -119.7744 0.1837 -118.9567 0.2933 120.2514 179.017 -0.6356 2.4715 -177.1811 179.331 -2.0121 -4.7304 173.9265 138.0482 -44.1328 -40.6684 137.1507 178.9741 -1.8333 0.7321 179.9248 -178.2425 -0.4427 -0.1587 177.6411 -1.0238 179.4128 179.6438 0.0803 -179.3479 0.4335 -0.229 179.5525 148.2043 -95.0068 26.2226 -29.3921 87.3968 -151.3738 -179.3721 0.7523 0.0812 -179.7945 0.2224 -179.9417 -179.5566 0.2792 -0.0931 -179.9843 179.7819 -0.1093 -0.0587 179.8335 -179.8964 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9934 LenP2D= 32605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.87D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00397 0.00765 0.00838 0.01405 0.01513 0.01550 0.01629 0.01668 0.01763 0.01795 0.01994 0.02058 0.02076 0.02137 0.02148 0.02169 0.02241 0.02295 0.02330 0.02660 0.02854 0.03598 0.04099 0.04244 0.04450 0.04727 0.05148 0.05347 0.05429 0.05781 0.06450 0.06703 0.06761 0.07009 0.07269 0.07361 0.07493 0.07673 0.09139 0.10317 0.11200 0.12406 0.15114 0.15737 0.15978 0.15987 0.16000 0.16000 0.16010 0.16060 0.16117 0.17778 0.22001 0.22392 0.22669 0.22988 0.23388 0.24135 0.24412 0.24597 0.24698 0.24823 0.25103 0.25319 0.25906 0.26805 0.27466 0.28975 0.30330 0.32108 0.33348 0.33495 0.33603 0.33660 0.33707 0.33771 0.33942 0.34096 0.34100 0.34269 0.34417 0.34952 0.35027 0.35144 0.35373 0.35467 0.35876 0.36179 0.37848 0.40903 0.41485 0.42072 0.42800 0.43822 0.44741 0.46614 0.46905 0.47987 0.54852 0.70318 0.82183 RFO step: Lambda=-2.54241083D-07. 1 2 0.00069011 0.00000067 0.00000051 0.00000026 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 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 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 D113 D114 D115 2.39725 2.63928 2.65424 1.92483 2.95020 2.96667 2.90468 2.08126 2.93628 2.97185 2.92329 2.07752 2.08644 2.08881 2.97248 2.08517 2.08906 2.08796 2.08493 2.81976 2.60949 2.73510 2.08596 2.76979 2.68178 2.70979 2.67794 2.82282 2.66311 2.66607 2.07064 2.08776 2.09167 2.08844 2.66804 2.07059 2.69167 2.07047 2.07032 1.93320 2.16222 2.18710 1.76272 1.76351 2.03455 1.88708 1.99341 1.99489 1.76890 1.76827 2.07450 1.84551 2.00072 1.97476 1.64428 1.97759 1.96873 1.98297 1.97003 1.91004 1.79569 1.94922 1.92706 1.96472 1.94285 1.88437 1.80095 1.91508 1.95011 1.94489 1.97083 1.88186 1.82606 2.15976 2.28492 2.18337 2.26070 1.83312 2.30407 2.00281 1.97621 2.15338 2.26617 1.86021 1.87847 2.33089 2.07356 1.89014 2.10547 2.28506 1.86236 2.27705 2.14377 2.07602 2.10987 2.09726 1.92578 1.92459 1.94955 1.84722 1.89506 1.91870 2.04658 2.12591 2.11070 2.11459 2.08842 2.08015 2.11176 2.08594 2.08548 0.01040 -3.06296 3.11440 0.04103 0.00694 -3.13962 -3.09640 0.04022 0.99524 3.05430 -1.04652 -0.94463 1.11443 -2.98639 -3.11752 -1.05846 1.12391 -0.63918 -2.75058 1.43574 1.20386 -0.90754 -3.00441 -2.83734 1.33445 -0.76242 0.62865 -2.66558 -1.21382 1.77513 2.82822 -0.46602 -0.98021 -3.03485 1.06048 0.91878 -1.13586 2.95947 3.09363 1.03898 -1.14888 0.60619 -1.46838 2.72853 -1.23227 2.97635 0.89007 2.86323 0.78866 -1.29762 2.67715 -0.57258 -1.76712 1.26634 0.43651 -2.81322 0.02197 2.07572 -2.08631 2.12274 -2.10669 0.01446 -2.04190 0.01186 2.13301 2.99097 -0.03590 0.01748 -3.00938 3.06167 -0.09651 -0.27587 2.84914 2.67181 -0.57096 -0.45340 2.58702 3.08777 -0.07968 0.02718 -3.14027 -3.07645 -0.01257 -0.02298 3.04090 -0.02097 3.12512 -3.14118 0.00491 -3.12691 0.00525 -0.01344 3.11872 2.44630 -1.80248 0.33655 -0.60953 1.42488 -2.71928 -3.13096 0.01276 0.00496 -3.13450 0.01241 -3.13639 -3.11982 0.01457 -0.00623 3.14003 3.13325 -0.00368 -0.00238 3.13454 -3.13681 0.00012 0.00019 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00007 -0.00013 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00012 0.00000 0.00000 -0.00003 -0.00004 0.00002 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00010 -0.00008 -0.00003 -0.00002 0.00005 -0.00007 0.00006 0.00001 0.00004 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 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-0.00008 -0.00002 0.00028 0.00020 0.00027 0.00023 0.00005 0.00005 0.00033 0.00015 0.00015 0.00006 -0.00012 -0.00012 0.00026 0.00018 0.00019 0.00011 0.00021 0.00013 -0.00038 -0.00018 -0.00006 -0.00027 -0.00007 0.00005 -0.00016 0.00004 0.00016 -0.00036 -0.00027 -0.00004 0.00005 -0.00039 -0.00004 -0.00077 -0.00042 0.00040 0.00027 0.00005 -0.00008 -0.00028 -0.00056 -0.00017 -0.00045 0.00061 0.00061 0.00050 0.00050 -0.00022 -0.00019 0.00001 0.00004 0.00007 0.00031 -0.00023 0.00001 -0.00114 -0.00129 -0.00121 -0.00114 -0.00129 -0.00121 0.00024 -0.00009 0.00021 -0.00012 0.00017 0.00017 -0.00007 -0.00007 -0.00027 -0.00026 0.00006 0.00007 0.00009 0.00008 0.00009 0.00008 0.00031 0.00007 -0.00005 -0.00007 0.00005 0.00015 -0.00016 0.00000 0.00017 0.00026 -0.00059 -0.00004 -0.00005 -0.00007 0.00006 -0.00004 -0.00005 -0.00003 -0.00006 -0.00017 -0.00024 0.00009 0.00001 -0.00009 -0.00009 0.00008 -0.00011 0.00011 -0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00007 0.00000 -0.00003 -0.00011 -0.00002 -0.00001 0.00006 -0.00016 0.00017 0.00011 0.00001 0.00009 -0.00016 -0.00018 0.00012 -0.00007 -0.00001 -0.00002 -0.00017 -0.00010 0.00033 -0.00002 0.00010 -0.00007 -0.00014 -0.00015 0.00023 -0.00001 0.00012 -0.00030 0.00012 -0.00017 0.00022 0.00000 0.00000 -0.00016 -0.00004 -0.00001 0.00019 -0.00014 0.00039 -0.00015 -0.00018 -0.00008 0.00031 -0.00001 0.00015 -0.00015 -0.00006 -0.00010 0.00006 0.00001 -0.00004 0.00002 -0.00006 0.00002 0.00006 -0.00008 0.00018 -0.00010 0.00006 -0.00004 -0.00001 0.00003 -0.00040 -0.00002 0.00018 -0.00011 0.00033 0.00007 0.00007 -0.00014 -0.00005 -0.00004 0.00008 0.00001 -0.00009 0.00009 -0.00079 -0.00113 0.00111 0.00077 0.00086 0.00062 -0.00106 -0.00130 -0.00007 -0.00021 0.00012 0.00006 -0.00008 0.00025 -0.00016 -0.00030 0.00004 0.00023 0.00003 -0.00012 0.00024 0.00004 -0.00011 0.00013 -0.00006 -0.00022 0.00016 0.00075 0.00008 0.00066 0.00036 0.00094 -0.00005 -0.00011 -0.00018 -0.00026 -0.00032 -0.00039 0.00015 0.00009 0.00002 0.00023 0.00027 0.00013 0.00031 0.00036 0.00021 0.00009 0.00013 -0.00001 -0.00015 0.00029 -0.00029 0.00016 -0.00032 0.00012 -0.00030 -0.00031 -0.00010 -0.00010 -0.00011 0.00010 0.00014 0.00013 0.00034 0.00021 -0.00026 -0.00050 -0.00096 0.00027 0.00013 0.00103 0.00090 -0.00039 -0.00181 -0.00026 -0.00167 -0.00101 -0.00157 0.00014 -0.00043 0.00162 0.00200 0.00039 0.00076 -0.00060 -0.00038 -0.00013 0.00009 0.00037 0.00041 -0.00025 -0.00021 -0.00249 -0.00248 -0.00236 -0.00290 -0.00290 -0.00277 0.00043 0.00017 0.00016 -0.00011 0.00017 0.00015 0.00012 0.00010 -0.00025 -0.00023 0.00001 0.00003 0.00009 0.00007 0.00011 0.00009 2.39756 2.63935 2.65419 1.92476 2.95025 2.96682 2.90452 2.08126 2.93644 2.97210 2.92270 2.07748 2.08639 2.08874 2.97254 2.08513 2.08901 2.08793 2.08487 2.81958 2.60925 2.73519 2.08598 2.76970 2.68168 2.70987 2.67783 2.82294 2.66305 2.66608 2.07063 2.08778 2.09167 2.08837 2.66804 2.07056 2.69155 2.07045 2.07031 1.93326 2.16205 2.18727 1.76283 1.76353 2.03464 1.88693 1.99323 1.99502 1.76883 1.76826 2.07449 1.84534 2.00062 1.97509 1.64426 1.97769 1.96866 1.98283 1.96988 1.91027 1.79568 1.94934 1.92676 1.96483 1.94267 1.88459 1.80095 1.91508 1.94995 1.94484 1.97082 1.88205 1.82592 2.16016 2.28477 2.18319 2.26062 1.83343 2.30406 2.00296 1.97606 2.15333 2.26606 1.86027 1.87848 2.33085 2.07358 1.89008 2.10549 2.28511 1.86228 2.27723 2.14366 2.07608 2.10983 2.09725 1.92581 1.92419 1.94954 1.84740 1.89496 1.91903 2.04665 2.12598 2.11056 2.11454 2.08839 2.08023 2.11177 2.08585 2.08556 0.00961 -3.06409 3.11550 0.04180 0.00781 -3.13900 -3.09746 0.03892 0.99517 3.05409 -1.04640 -0.94457 1.11435 -2.98614 -3.11768 -1.05876 1.12394 -0.63895 -2.75054 1.43562 1.20409 -0.90750 -3.00453 -2.83720 1.33439 -0.76264 0.62882 -2.66484 -1.21374 1.77579 2.82857 -0.46508 -0.98026 -3.03496 1.06029 0.91852 -1.13617 2.95908 3.09377 1.03907 -1.14886 0.60641 -1.46811 2.72866 -1.23196 2.97670 0.89028 2.86332 0.78880 -1.29763 2.67699 -0.57229 -1.76740 1.26650 0.43618 -2.81310 0.02167 2.07541 -2.08642 2.12264 -2.10680 0.01456 -2.04176 0.01198 2.13334 2.99117 -0.03615 0.01698 -3.01035 3.06193 -0.09638 -0.27484 2.85003 2.67142 -0.57277 -0.45365 2.58534 3.08676 -0.08126 0.02732 -3.14070 -3.07483 -0.01057 -0.02259 3.04167 -0.02157 3.12474 -3.14131 0.00501 -3.12654 0.00566 -0.01369 3.11851 2.44381 -1.80496 0.33419 -0.61243 1.42198 -2.72205 -3.13053 0.01293 0.00512 -3.13461 0.01257 -3.13624 -3.11970 0.01467 -0.00648 3.13979 3.13326 -0.00365 -0.00229 3.13462 -3.13670 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000025 0.004457 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.925013e-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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 9 13 14 29 5 6 8 20 5 7 9 21 22 23 7 24 25 26 27 9 10 11 28 12 13 14 15 16 17 18 30 31 32 33 19 34 19 35 36 1.2686 1.3966 1.4046 1.0186 1.5612 1.5699 1.5371 1.1014 1.5538 1.5726 1.5469 1.0994 1.1041 1.1054 1.573 1.1034 1.1055 1.1049 1.1033 1.4922 1.3809 1.4474 1.1038 1.4657 1.4191 1.434 1.4171 1.4938 1.4093 1.4108 1.0957 1.1048 1.1069 1.1052 1.4119 1.0957 1.4244 1.0956 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 13 13 14 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 22 3 3 3 7 7 24 4 4 4 6 6 26 3 3 9 1 1 4 8 8 11 10 10 12 11 11 14 2 2 11 2 2 12 12 12 18 13 13 13 31 31 32 14 14 19 15 15 19 17 17 18 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 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 18 18 18 19 19 19 14 29 29 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 10 10 4 8 8 11 28 28 12 13 13 14 15 15 11 16 16 12 17 17 18 30 30 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 110.7641 123.8859 125.3115 100.9962 101.0419 116.571 108.122 114.2139 114.299 101.3505 101.3145 118.8603 105.7402 114.6329 113.1455 94.2103 113.3076 112.7999 113.6156 112.8746 109.437 102.8854 111.6818 110.4127 112.5699 111.3168 107.9663 103.1866 109.7259 111.7328 111.4338 112.9204 107.8225 104.6256 123.7452 130.916 125.0978 129.5287 105.0298 132.0133 114.7525 113.2285 123.3798 129.8419 106.5822 107.6282 133.5503 118.8064 108.2971 120.6346 130.924 106.7053 130.4653 122.8287 118.9472 120.8865 120.164 110.3389 110.2706 111.7012 105.8378 108.5791 109.9333 117.2604 121.8056 120.934 121.1572 119.6578 119.1837 120.995 119.5155 119.4889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D113 D114 14 14 29 29 13 13 29 29 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 7 7 7 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 7 7 21 21 3 3 3 24 24 24 25 25 25 3 3 10 10 3 3 9 9 8 8 28 28 10 10 13 13 10 10 12 12 11 11 15 15 11 11 14 14 2 2 2 11 11 11 2 2 12 12 12 12 30 30 14 14 34 34 15 15 35 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 16 11 16 12 17 12 17 4 22 23 4 22 23 4 22 23 7 24 25 7 24 25 7 24 25 9 10 9 10 9 10 3 22 23 3 22 23 3 22 23 6 26 27 6 26 27 6 26 27 1 8 1 8 1 8 4 26 27 4 26 27 4 26 27 1 4 1 4 11 28 11 28 12 13 12 13 14 15 14 15 2 16 2 16 2 17 2 17 18 30 18 30 31 32 33 31 32 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 0.5961 -175.4949 178.4417 2.3507 0.3979 -179.8871 -177.4105 2.3046 57.0232 174.9985 -59.9612 -54.1233 63.8521 -171.1077 -178.6205 -60.6452 64.3951 -36.622 -157.5964 82.2618 68.9759 -51.9985 -172.1403 -162.5674 76.4582 -43.6836 36.0193 -152.7266 -69.5468 101.7073 162.0449 -26.701 -56.1618 -173.8841 60.7608 52.6424 -65.0799 169.565 177.2517 59.5294 -65.8258 34.732 -84.1319 156.3331 -70.604 170.5321 50.997 164.0509 45.1869 -74.3481 153.3891 -32.8063 -101.2485 72.556 25.01 -161.1855 1.2588 118.9301 -119.5368 121.6243 -120.7044 0.8286 -116.992 0.6792 122.2123 171.3698 -2.0567 1.0014 -172.425 175.4207 -5.5295 -15.8063 163.2436 153.0833 -32.7139 -25.9778 148.2251 176.9159 -4.5655 1.5573 -179.9241 -176.2677 -0.7202 -1.3165 174.231 -1.2017 179.0563 -179.9764 0.2816 -179.1587 0.3007 -0.7699 178.6894 140.1626 -103.2744 19.2827 -34.9232 81.6397 -155.8031 -179.391 0.731 0.2843 -179.5938 0.7109 -179.7017 -178.7525 0.835 -0.3572 179.9102 179.522 -0.2106 -0.1365 179.5961 -179.7259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85923 0.96975 0.84562 1.27527 0.99006 1.15347 0.35450 0.33225 0.26929 1.15913 0.83112 0.82503 0.74196 0.98901 1.02016 1.11231 0.17796 0.22503 0.39163 1.17433 0.81404 0.71998 0.65632 0.85712 0.84511 0.91875 0.08057 0.04458 0.25552 1.17432 0.81403 0.72479 0.60585 0.87390 0.86800 0.88525 0.10237 0.09317 0.12639 1.17432 0.81416 0.72435 0.63627 0.90496 0.90220 0.84784 0.20137 0.22362 0.08268 1.17431 0.81420 0.72462 0.62040 0.91726 0.88172 0.85693 0.24165 0.14254 0.10546 1.17430 0.81424 0.72367 0.62529 0.92360 0.84828 0.88673 0.25541 0.08395 0.13658 1.17435 0.81380 0.75092 0.37226 0.93005 0.80627 0.87063 -0.15973 0.17755 -0.16394 1.17456 0.81364 0.78665 0.34008 0.91182 0.70998 0.87427 0.10233 0.15248 0.12977 1.17433 0.81382 0.74721 0.60953 0.94240 0.78382 0.90700 0.07796 0.24455 0.22154 1.17419 0.81386 0.74150 0.41532 0.90878 0.88551 0.86900 -0.10246 -0.00382 0.12248 1.17429 0.81382 0.75033 0.44404 0.88989 0.90927 0.83645 -0.09994 -0.01401 0.14692 1.17442 0.81390 0.76430 0.32682 0.79909 0.93208 0.81600 -0.02167 0.00548 0.13722 1.17432 0.81392 0.75915 0.31394 0.94762 0.80909 0.83785 -0.07309 0.05398 0.15870 1.17432 0.81401 0.74961 0.53767 0.93189 0.89423 0.81390 0.14331 0.12046 0.23457 1.17411 0.81429 0.72074 0.72383 0.92856 0.88951 0.94751 0.20119 0.16968 0.25753 1.17430 0.81412 0.74689 0.51622 0.91112 0.90585 0.83423 0.12308 0.10993 0.23101 1.17436 0.81413 0.75183 0.51241 0.90570 0.90652 0.81417 -0.01136 0.18019 0.21057 1.17437 0.81415 0.75362 0.51741 0.92648 0.88817 0.80808 0.12237 0.03976 0.17532 0.52110 0.22018 0.51831 0.21909 0.51743 0.23675 0.51755 0.25674 0.51697 0.25020 0.51883 0.24524 0.51720 0.24252 0.51656 0.24749 0.51563 0.24823 0.50075 0.20013 0.52069 0.24069 0.50793 0.25143 0.49358 0.20714 0.51370 0.27439 0.52009 0.24456 0.51995 0.25648 0.51942 0.25610 0.3668 1.0481 1.0981 1.5617 -95.4452 -102.8787 -115.7929 -6.6379 8.1465 -4.1056 9.2604 1.8269 -11.0873 -6.6379 8.1465 -4.1056 -26.0895 -2.2029 0.6337 -26.5197 3.7045 -25.9304 -4.1705 -10.5268 -3.3339 20.3562 -5329.7970 -1236.9746 -660.1086 -193.5429 231.4018 -184.4782 146.5289 178.6497 199.8656 -1098.8774 -1095.1336 -314.9731 8.0455 51.9561 -83.8733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:16,18,19,15,17,6,7,5,10,13,3,4,12,11,8,14,9,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NCCCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s8;s10;s11;s2s11;s2s12;s12;s13;s14;s15;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.443488 0.000000 3.642864 6.113403 0.000000 2.501786 6.455326 2.282059 0.000000 3.590102 6.776832 1.561178 1.553810 0.000000 4.030060 6.945207 1.569897 2.464958 2.415955 0.000000 3.359652 7.136817 2.457675 1.572633 2.418542 1.572968 0.000000 2.499059 4.631077 1.537091 2.411782 2.391469 2.515622 2.938044 0.000000 1.268568 4.921393 2.397377 1.546938 2.398021 2.928404 2.487185 1.492150 0.000000 3.204668 3.699988 2.574417 3.773454 3.683807 3.469541 4.142502 1.380881 2.613882 0.000000 3.404960 2.282337 3.973942 4.768833 4.903205 4.793368 5.251944 2.583994 3.341046 1.447352 0.000000 4.666916 2.277481 5.107821 6.089347 6.222941 5.744654 6.351363 3.858712 4.686102 2.564656 1.465711 0.000000 3.280055 1.396647 4.824728 5.119622 5.395558 5.743784 5.899996 3.334999 3.609745 2.596273 1.419134 2.312898 0.000000 5.168292 1.404561 6.291894 6.982314 7.232560 6.984797 7.403918 4.910721 5.477735 3.727856 2.340413 1.433957 2.305283 0.000000 5.699519 3.611896 5.527791 6.814159 6.857263 5.952868 6.792142 4.549651 5.558829 3.244693 2.649275 1.417106 3.715454 2.454126 0.000000 2.916128 2.511604 4.926047 4.741242 5.050765 5.969573 5.851282 3.530511 3.370666 3.324995 2.650013 3.785720 1.493774 3.714231 5.167351 0.000000 6.484052 2.554994 7.576525 8.333282 8.594485 8.181669 8.654095 6.244848 6.835367 5.012018 3.693341 2.496663 3.684504 1.409257 2.881374 5.029356 0.000000 6.903619 4.173191 6.934829 8.180378 8.265946 7.301477 8.123018 5.944420 6.886249 4.635746 3.866038 2.435969 4.676615 2.791042 1.410826 6.167153 2.468478 0.000000 7.238710 3.768969 7.834556 8.849356 9.034192 8.300410 8.956175 6.663115 7.433511 5.358811 4.269848 2.833781 4.666009 2.408745 2.469549 6.112035 1.411865 1.424368 0.000000 4.596211 6.415251 1.101356 3.335168 2.277822 2.257400 3.453585 2.229097 3.384158 2.805318 4.227992 5.214931 5.193994 6.467160 5.476493 5.410243 7.691050 6.855848 7.838096 0.000000 2.744677 6.989779 3.343927 1.099377 2.296082 3.463789 2.263412 3.384467 2.222297 4.710724 5.550317 6.907839 5.675172 7.665448 7.733729 5.057602 9.024653 9.073200 9.645538 4.356814 0.000000 3.752548 6.563688 2.240608 2.237824 1.104096 3.434370 3.437809 2.685348 2.705431 3.822295 4.889140 6.274999 5.174042 7.159453 7.049484 4.621767 8.547053 8.440574 9.100237 2.687503 2.710548 0.000000 4.570519 7.871119 2.235287 2.229657 1.105353 2.660908 2.671765 3.401199 3.406890 4.657418 5.945030 7.216733 6.493805 8.283171 7.745473 6.141167 9.628306 9.155230 10.000572 2.702256 2.735311 1.803626 0.000000 4.218564 6.657762 2.227575 3.250515 3.388611 1.103423 2.241449 2.715001 3.295271 3.287830 4.498825 5.217146 5.598182 6.505453 5.238530 6.082227 7.595569 6.521575 7.582413 2.734838 4.252951 4.323863 3.749100 0.000000 5.079069 7.966801 2.212979 3.206570 2.841054 1.105482 2.227236 3.482579 3.941652 4.384241 5.766311 6.661374 6.762284 7.954948 6.741762 6.968775 9.122294 8.067294 9.152195 2.524226 4.092434 3.869648 2.652617 1.786660 0.000000 4.280345 8.219660 3.215068 2.206113 2.854331 2.228282 1.104902 3.954370 3.456562 5.194605 6.342434 7.447127 6.964489 8.508264 7.848150 6.819155 9.757824 9.175615 10.041197 4.091850 2.528533 3.884556 2.680714 2.987854 2.378630 0.000000 3.174291 6.951297 3.231617 2.230554 3.385469 2.245717 1.103298 3.295565 2.666531 4.316190 5.218500 6.198615 5.830963 7.174458 6.621857 5.888761 8.354573 7.872278 8.649245 4.240163 2.728917 4.319869 3.758569 2.426202 2.998443 1.784458 0.000000 4.248466 4.358333 2.713167 4.436803 4.080889 3.535239 4.569269 2.098030 3.520693 1.103845 2.138580 2.743384 3.448222 4.085150 2.959473 4.303972 5.208882 4.347686 5.291293 2.547151 5.461123 4.286827 4.904781 3.226041 4.262600 5.554688 4.823162 0.000000 4.965444 1.018577 6.962086 7.113288 7.488151 7.824047 7.899021 5.465368 5.590294 4.639016 3.258324 3.262591 2.138792 2.159673 4.541843 2.761287 2.918125 4.931638 4.283200 7.296595 7.533526 7.190751 8.591604 7.585231 8.860103 8.961242 7.691629 5.339423 0.000000 5.772179 4.468978 4.986129 6.495919 6.432873 5.282854 6.296631 4.270027 5.419846 3.073853 2.991944 2.191583 4.286126 3.457944 1.095738 5.636721 3.976881 2.178216 3.460249 4.841190 7.491087 6.740037 7.220578 4.510006 5.962605 7.298546 6.195307 2.496933 5.449202 0.000000 3.040539 3.336809 4.317822 4.284795 4.310407 5.548448 5.520037 3.121224 3.109318 3.118870 2.877983 4.179021 2.144560 4.377788 5.463737 1.104795 5.734245 6.586234 6.700585 4.715254 4.639043 3.728384 5.368248 5.818080 6.459646 6.428146 5.762917 4.022784 3.690947 5.768742 0.000000 2.129621 3.130141 4.905248 4.241903 4.866459 5.743808 5.352149 3.524108 2.912816 3.630084 3.127713 4.310786 2.145265 4.294000 5.650797 1.106862 5.591860 6.679974 6.656716 5.587251 4.399270 4.562002 5.935592 5.890263 6.778368 6.278187 5.277333 4.708667 3.338700 6.057909 1.764422 0.000000 3.883750 2.646233 5.972729 5.742154 6.017011 7.063458 6.916822 4.613087 4.429802 4.331759 3.497593 4.403123 2.161846 4.001345 5.811710 1.105153 5.160095 6.651585 6.382009 6.398977 5.955868 5.474158 7.086512 7.183721 8.049507 7.858699 6.946391 5.242867 2.490640 6.407406 1.794427 1.811238 0.000000 7.072707 2.901563 8.484590 9.085731 9.405007 9.125231 9.495648 7.094078 7.556140 5.919610 4.530832 3.493332 4.226347 2.194132 3.977053 5.398299 1.095707 3.464927 2.187327 8.638904 9.696618 9.291490 10.465519 8.575286 10.096099 10.598799 9.164405 6.204637 2.877677 5.072497 6.199149 5.948424 5.319652 0.000000 7.766346 5.267618 7.481021 8.865152 8.898471 7.722858 8.655885 6.649205 7.663615 5.375273 4.798248 3.430618 5.718513 3.886524 2.172697 7.204514 3.450795 1.095644 2.179723 7.319783 9.804359 9.145926 9.716296 6.865593 8.389684 9.665802 8.403669 4.919828 6.023048 2.503598 7.568449 7.698671 7.723420 4.357612 0.000000 8.282281 4.701363 8.901871 9.926458 10.122026 9.324723 9.992437 7.750982 8.511398 6.445860 5.363698 3.929161 5.701546 3.407621 3.453288 7.119651 2.172030 2.182981 1.095566 8.880694 10.717863 10.193220 11.080007 8.564898 10.155002 11.070892 9.649140 6.335738 5.077558 4.352590 7.740444 7.661223 7.311586 2.514894 2.497917 0.000000 0.8491848 0.2145356 0.1850807 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9851 LenP2D= 32285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.52D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.578360430264 -786.701234418033 -0.122873987768 -786.846136866395 -0.144902448362 -786.255125635407 0.591011230988 -786.855763525534 -0.600637890127 -786.919584723761 -0.063821198228 -786.921539380821 -0.001954657059 -786.921650998176 -0.000111617355 -786.921671137274 -0.000020139098 -786.921674083749 -0.000002946475 -786.921621497033 0.000052586716 -786.921621971309 -0.000000474276 -786.921621833037 0.000000138271 -786.921622129171 -0.000000296134 -786.921622144342 -0.000000015171 -786.921622145006 -0.000000000664 -786.921622145111 -0.000000000105 -786.921622145151 -0.000000000040 -786.921622145 18 7.836892799548e+02 -4.559289710288e+03 1.624478872289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44328179e-01 4.12368241e-01 4.32014737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 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 -0.047718213 0.023763359 -0.067949210 0.013981131 -0.023807847 0.014757393 0.002188196 0.003235661 -0.000159717 0.000265859 0.002721589 0.006329428 -0.000633359 -0.004359871 -0.000504835 -0.000442819 -0.005335197 0.004556285 0.002355855 -0.003641163 -0.005971181 0.034435504 0.004162927 -0.002088492 0.047136992 -0.020033272 0.055454600 -0.027038949 -0.001917389 0.011658095 -0.004097185 -0.005258702 0.000079378 -0.004563437 0.012070478 -0.003508040 -0.014796433 0.006871362 -0.007004007 0.003003648 0.007297621 -0.002656970 0.011014163 0.001086644 0.002607602 0.012185220 0.008293634 -0.008562484 0.004959856 0.013259290 -0.005615119 -0.009848620 -0.009399935 0.002296561 -0.007575037 -0.013011921 0.004510484 -0.001881138 -0.000825909 0.003966284 -0.001140543 0.001986577 -0.004596409 -0.003768115 0.004694942 0.000541940 0.005707043 -0.003962160 0.000750639 -0.002329158 -0.001351474 0.000854802 0.003602411 -0.000571109 0.002266326 0.003327194 0.000427614 0.000089867 -0.001065401 -0.000266140 -0.002270390 0.003290725 -0.003435251 -0.000570732 -0.006145639 0.011464248 -0.006940485 0.003821717 -0.004182042 0.002686644 0.001290495 -0.000664606 0.001410143 -0.001531743 0.000483625 0.003819475 -0.006262391 0.003541270 0.001426828 -0.006346371 0.003094961 -0.003420205 -0.000909871 -0.004655043 0.002172167 -0.004471587 -0.001776771 -0.000416662 0.067949210 0.013173242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.934040901874 -786.934151410293 -0.000110508419 -786.934148765178 0.000002645114 -786.934151918275 -0.000003153097 -786.934142988328 0.000008929947 -786.934143191207 -0.000000202879 -786.934143127856 0.000000063351 -786.934143406191 -0.000000278336 -786.934143426827 -0.000000020635 -786.934143427777 -0.000000000950 -786.934143427802 -0.000000000025 -786.934143427825 -0.000000000024 -786.934143428 12 7.829082376004e+02 -4.523694899839e+03 1.607119047115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735552 -14.048337 -9.965190 -9.953008 -9.939943 -9.915441 -9.908009 -9.906646 -9.905655 -9.905477 -9.902838 -9.902069 -9.901933 -9.900368 -9.898452 -9.895685 -9.895297 -9.893207 -9.892762 -0.925666 -0.904605 -0.796262 -0.766302 -0.735683 -0.690622 -0.687821 -0.663500 -0.648103 -0.636140 -0.619884 -0.594448 -0.554975 -0.530521 -0.527480 -0.502110 -0.500407 -0.482293 -0.447393 -0.439160 -0.431438 -0.415932 -0.409417 -0.397161 -0.393065 -0.386826 -0.383118 -0.372271 -0.363573 -0.355702 -0.349028 -0.339577 -0.336809 -0.317351 -0.315845 -0.311738 -0.305450 -0.301066 -0.300389 -0.296687 -0.291483 -0.282570 -0.272660 -0.260055 -0.222537 -0.200555 -0.181129 -0.174434 -0.083958 -0.043087 -0.012083 0.008890 0.050617 0.063335 0.084880 0.089324 0.097333 0.108066 0.112755 0.115589 0.124478 0.125149 0.127129 0.128571 0.132970 0.135206 0.143453 0.154381 0.158879 0.164297 0.166979 0.181109 0.185381 0.195153 0.200121 0.203799 0.209488 0.212747 0.217662 0.219942 0.225529 0.234839 0.237400 0.252070 0.254372 0.259528 0.269288 0.275121 0.279656 0.285713 0.290055 0.295620 0.300931 0.305131 0.312415 0.318296 0.327489 0.334852 0.339330 0.350960 0.352789 0.361295 0.368146 0.372625 0.377872 0.379244 0.387751 0.392439 0.399493 0.410671 0.415606 0.416584 0.423051 0.429329 0.432488 0.439639 0.449327 0.451800 0.465078 0.467959 0.473849 0.476903 0.487628 0.505615 0.512650 0.514481 0.526968 0.534507 0.562103 0.574229 0.580332 0.585324 0.590849 0.605779 0.623563 0.629095 0.637301 0.647670 0.656685 0.664822 0.707451 0.716510 0.734239 0.790767 0.814913 0.824304 0.843610 0.861408 0.874869 0.896489 0.913287 0.929082 0.938978 0.948222 0.957054 0.970734 0.993062 1.001698 1.004598 1.024565 1.032610 1.059740 1.077293 1.087445 1.087991 1.097870 1.114650 1.130984 1.145572 1.155010 1.164941 1.185407 1.196840 1.210297 1.225464 1.239017 1.256048 1.291882 1.308414 1.331964 1.381308 1.413228 1.451157 1.454494 1.472436 1.760682 22.314069 22.460370 22.516153 22.565835 22.580995 22.584537 22.603109 22.613130 22.633653 22.654956 22.666692 22.672864 22.682498 22.684295 22.753131 22.786685 22.808181 31.503628 41.592245 29.116824 22.044600 15.955157 15.956007 15.953662 15.953711 15.955247 15.957806 15.953616 15.951901 15.953574 15.955026 15.956573 15.956732 15.956286 15.956967 15.958435 15.958172 15.954900 2.624794 1.821641 1.357247 1.547957 1.590315 1.562670 1.547608 1.648836 1.448573 1.531203 1.545069 1.488652 1.571697 1.577139 1.485494 1.318669 1.434995 1.296774 1.265789 1.179927 1.387354 1.317933 1.328811 1.172789 1.050374 1.232427 1.359091 1.433432 1.286119 1.251358 1.162080 1.577856 1.520396 1.363222 1.386655 1.385556 1.297860 1.399428 1.358368 1.344529 1.185928 1.433488 1.333334 1.333134 1.282818 1.320457 2.234918 1.464155 1.763332 1.449522 1.572159 1.755741 1.353084 1.681244 1.083091 1.139838 1.157318 1.198146 1.200317 1.289958 1.482958 1.442225 1.190958 1.164379 1.236234 1.206310 1.210351 1.187408 1.311721 1.308261 1.286149 1.090181 1.285029 1.583320 1.489052 1.248522 1.345969 1.296746 1.259634 1.386584 1.579244 1.534668 1.442358 1.350466 1.562268 1.350327 1.537414 1.327418 1.392580 1.569845 1.276301 1.412679 1.426504 1.651186 1.564320 1.433798 1.900103 1.443721 1.570934 1.573416 1.876462 1.887157 1.712328 1.671412 1.724133 2.027796 1.910107 1.716962 2.029218 1.967860 2.311483 2.531030 1.750348 2.179980 2.564318 2.050682 2.292843 2.085801 1.797519 1.998756 2.193594 2.134482 2.178965 2.334028 1.621924 1.963136 1.821022 1.970390 1.915519 2.192821 1.799543 2.100502 1.998022 1.896769 2.785851 2.638760 1.687403 2.644863 2.011996 2.319324 2.778609 2.644054 2.408369 2.364034 2.664029 2.794733 2.588790 2.306333 2.616981 2.657725 2.977500 2.870019 2.930519 2.934125 3.024904 2.990920 2.931031 2.962859 2.843362 2.968658 3.011419 2.870655 2.873624 2.782335 2.958869 2.981290 2.698897 2.762832 2.901553 2.689790 2.730588 2.704684 2.630760 2.792940 2.747999 2.945063 2.712930 2.797528 2.749721 2.691206 2.941193 2.874272 3.065696 2.955952 3.742312 5.216925 57.411402 57.414395 57.414291 57.412760 57.405505 57.411882 57.412321 57.412158 57.403361 57.390304 57.393061 57.373677 57.380134 57.392307 57.393857 57.399943 57.382210 80.072158 105.841670 7.829082376004D+02 PT3818.200S 2018-03-12T23:05:14.000+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 O N 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 -0.181843 -0.473355 -0.366310 -0.268072 -0.511778 -0.479093 -0.472051 0.427828 0.004420 -0.522165 0.175631 0.148937 0.252353 0.204517 -0.413975 -0.826943 -0.366763 -0.258520 -0.219737 0.258722 0.262598 0.245817 0.225710 0.232826 0.235926 0.240277 0.235944 0.236141 0.299117 0.238623 0.240639 0.299278 0.211908 0.235346 0.223569 0.224480 0.00000 -9.91544 -9.90801 -9.90665 -9.90565 -9.90548 -9.90284 -9.90207 -9.90193 -9.90037 -9.89845 -9.89568 -9.89530 -9.89321 -9.89276 -0.92567 -0.90461 -0.79626 -0.76630 -0.73568 -0.69062 -0.68782 -0.66350 -0.64810 -0.63614 -0.61988 -0.59445 -0.55498 -0.53052 -0.52748 -0.50211 -0.50041 -0.48229 -0.44739 -0.43916 -0.43144 -0.41593 -0.40942 -0.39716 -0.39306 -0.38683 -0.38312 -0.37227 -0.36357 -0.35570 -0.34903 -0.33958 -0.33681 -0.31735 -0.31585 -0.31174 -0.30545 -0.30107 -0.30039 -0.29669 -0.29148 -0.28257 -0.27266 -0.26006 -0.22254 -0.20056 -0.18113 -0.17443 -0.08396 -0.04309 -0.01208 0.00889 0.05062 0.06334 0.08488 0.08932 0.09733 0.10807 0.11275 0.11559 0.12448 0.12515 0.12713 0.12857 0.13297 0.13521 0.14345 0.15438 0.15888 0.16430 0.16698 0.18111 0.18538 0.19515 0.20012 0.20380 0.20949 0.21275 0.21766 0.21994 0.22553 0.23484 0.23740 0.25207 0.25437 0.25953 0.26929 0.27512 0.27966 0.28571 0.29006 0.29562 0.30093 0.30513 0.31241 0.31830 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85916 0.97193 0.87232 1.26953 0.99138 1.11177 0.38825 0.35921 0.28566 1.15914 0.83111 0.82674 0.74133 0.98604 1.01964 1.11463 0.15721 0.22475 0.40338 1.17435 0.81405 0.72029 0.65637 0.85358 0.84377 0.91247 0.08338 0.04667 0.25366 1.17435 0.81403 0.72467 0.61078 0.87079 0.86612 0.87925 0.10670 0.10747 0.10509 1.17433 0.81416 0.72425 0.64126 0.89913 0.89817 0.84879 0.19973 0.22279 0.08632 1.17434 0.81421 0.72429 0.62829 0.90725 0.87909 0.85339 0.22536 0.14740 0.11324 1.17434 0.81424 0.72364 0.63570 0.91706 0.83605 0.88714 0.24413 0.08539 0.15018 1.17439 0.81383 0.74758 0.41361 0.91483 0.81081 0.85948 -0.15309 0.16337 -0.13865 1.17464 0.81369 0.78433 0.37591 0.90309 0.69792 0.85782 0.10175 0.17465 0.10807 1.17438 0.81382 0.74788 0.62390 0.93242 0.80251 0.87086 0.05832 0.22860 0.22210 1.17423 0.81388 0.74066 0.44842 0.90412 0.87729 0.85995 -0.11636 -0.02909 0.13568 1.17430 0.81383 0.74943 0.46073 0.89064 0.90279 0.83044 -0.11844 -0.01474 0.15600 1.17445 0.81390 0.76470 0.34905 0.80153 0.92576 0.80464 -0.01476 0.00524 0.14254 1.17432 0.81393 0.75911 0.31515 0.95075 0.81349 0.83330 -0.09613 0.06245 0.16220 1.17436 0.81404 0.74892 0.55541 0.92712 0.88636 0.80378 0.14055 0.12313 0.23182 1.17414 0.81430 0.72147 0.72957 0.92778 0.87489 0.95003 0.18936 0.16459 0.25439 1.17433 0.81415 0.74573 0.53369 0.90860 0.89622 0.82648 0.11123 0.11783 0.23061 1.17440 0.81415 0.75189 0.52649 0.90135 0.89852 0.80634 -0.01494 0.17506 0.22204 1.17441 0.81418 0.75364 0.53121 0.92800 0.87547 0.79884 0.11537 0.04334 0.18487 0.51843 0.22877 0.51550 0.22714 0.51431 0.24146 0.51396 0.26577 0.51537 0.25425 0.51616 0.25603 0.51523 0.25041 0.51480 0.24579 0.51552 0.26680 0.49323 0.20108 0.51651 0.25104 0.50541 0.25319 0.49414 0.19654 0.51064 0.28793 0.51481 0.25472 0.51619 0.26253 0.51596 0.26147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 -0.241733 -0.463962 -0.358596 -0.259249 -0.508932 -0.466863 -0.467882 0.393839 0.008130 -0.474789 0.191223 0.155036 0.232946 0.211436 -0.405483 -0.800520 -0.358856 -0.255301 -0.219330 0.252803 0.257364 0.244222 0.220273 0.230377 0.227809 0.234360 0.239402 0.217677 0.305692 0.232448 0.241399 0.309317 0.201422 0.230474 0.221275 0.222571 0.00000 -2.01624587e-01 4.08621326e-01 6.45805708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5125 1.0386 1.6415 2.0089 -93.8159 -102.2802 -118.1903 -7.7265 8.4277 -4.2896 10.9462 2.4819 -13.4281 -7.7265 8.4277 -4.2896 -36.0233 -1.3487 6.1486 -30.4759 5.2182 -17.9822 -6.2144 -12.8146 -0.2707 22.6087 -5589.5918 -1207.8774 -693.2823 -212.3748 246.6191 -200.0346 169.4529 222.4571 230.4906 -1150.0683 -1170.3773 -311.1148 6.3768 60.5455 -86.6693 0 -786.9341434 8.953E-9 5.694E-5 8.1382662,1.8452216,-9.9834878,-5.7444271,6.2657852,-3.1892392 C01 [X(C17H17N1O1)] -0.2016246 0.4086213 0.6458057 @ -0.000088464 0.000092210 -0.000139741 -0.000055369 0.000036456 0.000097614 -0.000004938 0.000058569 -0.000002655 -0.000156450 0.000164307 -0.000100331 0.000030092 0.000039766 0.000071113 -0.000036794 -0.000093215 -0.000026111 0.000043402 -0.000086967 -0.000034552 -0.000080186 -0.000033418 0.000052885 0.000196894 -0.000170371 0.000229220 0.000121874 0.000046370 -0.000027441 -0.000046930 -0.000059226 -0.000096103 0.000022048 -0.000005930 0.000058831 0.000044060 -0.000015750 0.000050721 -0.000055120 0.000020141 -0.000060820 0.000009524 0.000032381 -0.000044225 0.000019247 0.000060034 -0.000040096 0.000038899 -0.000003359 -0.000008011 -0.000045609 -0.000001704 -0.000021604 0.000026162 -0.000028083 0.000020617 0.000012229 -0.000030639 -0.000004291 0.000021655 -0.000015075 0.000020986 -0.000002412 -0.000018345 -0.000015811 -0.000022736 -0.000021363 -0.000014184 0.000005398 0.000009098 -0.000014178 0.000000194 0.000028014 -0.000013043 -0.000011060 0.000005979 0.000005378 -0.000011764 0.000031658 0.000005753 -0.000023489 0.000002953 0.000006557 0.000034644 -0.000019658 -0.000001489 -0.000002197 -0.000001792 -0.000014049 -0.000004996 0.000004935 0.000023446 0.000005799 -0.000020173 0.000011590 0.000013472 -0.000012693 0.000034485 -0.000001261 -0.000007331 0.000011835 0.000007105 -0.000000828 -0.000014827 -0.000002921 0.000013048 -0.000007469 234.18799999999987 AuxInfo=1/0/N:16,18,19,15,17,6,7,5,10,13,3,4,12,11,8,14,9,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NCCCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s8;s10;s11;s2s11;s2s12;s12;s13;s14;s15;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000273806 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:16,18,19,15,17,6,7,5,10,13,3,4,12,11,8,14,9,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NCCCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s8;s10;s11;s2s11;s2s12;s12;s13;s14;s15;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5898.inp" -scrdir="/scratch/" chk=000273806-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 000273806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 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 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 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 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 (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| 0.000507 0.000127 0.044400 0.017080 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.810401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.7335000763 224 524 224 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:16,18,19,15,17,6,7,5,10,13,3,4,12,11,8,14,9,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NCCCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s8;s10;s11;s2s11;s2s12;s12;s13;s14;s15;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.443487 0.000000 3.642863 6.113403 0.000000 2.501786 6.455325 2.282059 0.000000 3.590101 6.776831 1.561178 1.553810 0.000000 4.030059 6.945207 1.569896 2.464958 2.415954 0.000000 3.359651 7.136817 2.457674 1.572633 2.418542 1.572969 0.000000 2.499058 4.631076 1.537091 2.411782 2.391469 2.515622 2.938045 0.000000 1.268568 4.921393 2.397377 1.546937 2.398020 2.928404 2.487185 1.492150 0.000000 3.204668 3.699987 2.574418 3.773454 3.683808 3.469541 4.142503 1.380881 2.613883 0.000000 3.404960 2.282337 3.973942 4.768832 4.903205 4.793367 5.251943 2.583993 3.341046 1.447351 0.000000 4.666916 2.277481 5.107821 6.089346 6.222941 5.744654 6.351363 3.858711 4.686102 2.564656 1.465711 0.000000 3.280055 1.396647 4.824727 5.119622 5.395558 5.743783 5.899996 3.334998 3.609745 2.596272 1.419134 2.312897 0.000000 5.168292 1.404561 6.291894 6.982314 7.232560 6.984797 7.403918 4.910720 5.477735 3.727856 2.340414 1.433957 2.305283 0.000000 5.699519 3.611896 5.527791 6.814159 6.857263 5.952868 6.792142 4.549651 5.558830 3.244693 2.649275 1.417106 3.715454 2.454126 0.000000 2.916127 2.511604 4.926047 4.741242 5.050764 5.969572 5.851282 3.530510 3.370666 3.324995 2.650014 3.785720 1.493775 3.714231 5.167352 0.000000 6.484052 2.554994 7.576525 8.333282 8.594485 8.181668 8.654094 6.244847 6.835367 5.012017 3.693342 2.496663 3.684504 1.409257 2.881374 5.029356 0.000000 6.903618 4.173191 6.934828 8.180378 8.265946 7.301476 8.123017 5.944419 6.886249 4.635745 3.866038 2.435969 4.676614 2.791042 1.410825 6.167153 2.468478 0.000000 7.238710 3.768969 7.834557 8.849355 9.034192 8.300410 8.956175 6.663114 7.433511 5.358810 4.269848 2.833781 4.666009 2.408745 2.469549 6.112035 1.411865 1.424369 0.000000 4.596211 6.415250 1.101356 3.335167 2.277822 2.257399 3.453585 2.229097 3.384157 2.805318 4.227992 5.214930 5.193994 6.467160 5.476493 5.410243 7.691050 6.855847 7.838096 0.000000 2.744677 6.989779 3.343927 1.099377 2.296082 3.463789 2.263412 3.384467 2.222297 4.710725 5.550317 6.907839 5.675172 7.665448 7.733730 5.057602 9.024653 9.073200 9.645538 4.356814 0.000000 3.752548 6.563687 2.240608 2.237824 1.104096 3.434370 3.437809 2.685348 2.705431 3.822296 4.889140 6.274999 5.174041 7.159453 7.049485 4.621767 8.547053 8.440574 9.100238 2.687503 2.710549 0.000000 4.570519 7.871118 2.235287 2.229658 1.105353 2.660907 2.671765 3.401199 3.406890 4.657418 5.945029 7.216733 6.493804 8.283171 7.745473 6.141167 9.628305 9.155229 10.000572 2.702255 2.735311 1.803627 0.000000 4.218564 6.657761 2.227575 3.250515 3.388611 1.103423 2.241450 2.715001 3.295271 3.287830 4.498824 5.217146 5.598181 6.505453 5.238530 6.082227 7.595568 6.521575 7.582413 2.734838 4.252952 4.323863 3.749099 0.000000 5.079069 7.966802 2.212978 3.206571 2.841055 1.105483 2.227237 3.482580 3.941653 4.384241 5.766311 6.661374 6.762284 7.954948 6.741763 6.968776 9.122294 8.067295 9.152195 2.524226 4.092435 3.869649 2.652616 1.786661 0.000000 4.280345 8.219660 3.215068 2.206114 2.854332 2.228282 1.104902 3.954371 3.456563 5.194606 6.342433 7.447128 6.964490 8.508265 7.848151 6.819155 9.757824 9.175614 10.041198 4.091851 2.528534 3.884557 2.680714 2.987854 2.378630 0.000000 3.174291 6.951296 3.231617 2.230554 3.385469 2.245717 1.103298 3.295565 2.666532 4.316190 5.218499 6.198615 5.830963 7.174458 6.621857 5.888761 8.354573 7.872278 8.649245 4.240163 2.728918 4.319870 3.758570 2.426202 2.998444 1.784458 0.000000 4.248466 4.358333 2.713167 4.436803 4.080889 3.535239 4.569270 2.098031 3.520693 1.103845 2.138579 2.743384 3.448222 4.085150 2.959473 4.303973 5.208882 4.347686 5.291293 2.547151 5.461124 4.286827 4.904780 3.226041 4.262600 5.554688 4.823163 0.000000 4.965444 1.018577 6.962086 7.113287 7.488151 7.824046 7.899021 5.465368 5.590294 4.639016 3.258325 3.262591 2.138792 2.159673 4.541843 2.761287 2.918125 4.931638 4.283200 7.296595 7.533527 7.190751 8.591603 7.585231 8.860103 8.961242 7.691629 5.339423 0.000000 5.772179 4.468978 4.986129 6.495919 6.432873 5.282854 6.296631 4.270028 5.419846 3.073853 2.991944 2.191583 4.286125 3.457944 1.095738 5.636722 3.976881 2.178216 3.460249 4.841190 7.491087 6.740037 7.220577 4.510006 5.962605 7.298547 6.195307 2.496934 5.449202 0.000000 3.040538 3.336809 4.317822 4.284794 4.310406 5.548447 5.520037 3.121223 3.109318 3.118870 2.877983 4.179021 2.144560 4.377788 5.463737 1.104794 5.734245 6.586234 6.700585 4.715254 4.639043 3.728384 5.368248 5.818080 6.459646 6.428146 5.762917 4.022785 3.690947 5.768742 0.000000 2.129621 3.130141 4.905249 4.241903 4.866459 5.743808 5.352149 3.524108 2.912816 3.630084 3.127713 4.310786 2.145265 4.294000 5.650797 1.106862 5.591859 6.679973 6.656716 5.587251 4.399271 4.562002 5.935593 5.890263 6.778369 6.278187 5.277333 4.708667 3.338699 6.057909 1.764422 0.000000 3.883750 2.646233 5.972729 5.742154 6.017010 7.063457 6.916822 4.613086 4.429802 4.331759 3.497593 4.403122 2.161846 4.001344 5.811710 1.105153 5.160095 6.651584 6.382008 6.398977 5.955868 5.474157 7.086512 7.183720 8.049507 7.858700 6.946391 5.242867 2.490639 6.407406 1.794426 1.811238 0.000000 7.072707 2.901563 8.484590 9.085731 9.405007 9.125230 9.495648 7.094078 7.556140 5.919609 4.530832 3.493332 4.226347 2.194132 3.977053 5.398300 1.095707 3.464927 2.187326 8.638903 9.696618 9.291490 10.465519 8.575285 10.096100 10.598799 9.164405 6.204637 2.877677 5.072497 6.199149 5.948424 5.319651 0.000000 7.766346 5.267618 7.481022 8.865152 8.898471 7.722858 8.655885 6.649206 7.663616 5.375273 4.798249 3.430619 5.718513 3.886524 2.172697 7.204515 3.450795 1.095644 2.179724 7.319783 9.804360 9.145927 9.716296 6.865593 8.389685 9.665803 8.403669 4.919829 6.023048 2.503598 7.568449 7.698672 7.723419 4.357611 0.000000 8.282281 4.701362 8.901871 9.926457 10.122025 9.324723 9.992436 7.750981 8.511398 6.445859 5.363698 3.929161 5.701545 3.407620 3.453287 7.119652 2.172030 2.182982 1.095566 8.880694 10.717863 10.193220 11.080006 8.564897 10.155002 11.070892 9.649139 6.335737 5.077558 4.352590 7.740444 7.661223 7.311585 2.514893 2.497917 0.000000 C17H17NO 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 0 234.18799999999987 AuxInfo=1/0/N:16,18,19,15,17,6,7,5,10,13,3,4,12,11,8,14,9,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NCCCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s8;s10;s11;s2s11;s2s12;s12;s13;s14;s15;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8491848 0.2145356 0.1850807 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= 56395 LenC2= 9851 LenP2D= 32285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.52D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.604770844141 -786.717324232526 -0.112553388385 -786.807561992771 -0.090237760245 -784.400253362971 2.407308629799 -786.685550446068 -2.285297083097 -786.923100219382 -0.237549773314 -786.931857644579 -0.008757425197 -786.933351780492 -0.001494135913 -786.934091814818 -0.000740034326 -786.934110539191 -0.000018724373 -786.934111717606 -0.000001178415 -786.934092876300 0.000018841306 -786.934093026836 -0.000000150536 -786.934093086748 -0.000000059912 -786.934093220033 -0.000000133286 -786.934093230495 -0.000000010462 -786.934093231264 -0.000000000769 -786.934093231312 -0.000000000048 -786.934093231326 -0.000000000015 -786.934093231 19 7.829084845585e+02 -4.523695529825e+03 1.607119451958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238453. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 8.78D+02 2.22D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D+02 1.57D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.72D-01 7.32D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.35D-04 9.77D-04. 71 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.83D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.13D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.39D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 512 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.911 -9.123 194.552 6.018 3.429 114.583 565.008 -17.108 408.638 7.660 29.623 206.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861.300S 2018-03-12T23:17:16.000+01:00 -18.73555 -14.04833 -9.96519 -9.95300 -9.93994 -9.91544 -9.90800 -9.90665 -9.90564 -9.90546 -9.90283 -9.90206 -9.90192 -9.90037 -9.89844 -9.89568 -9.89530 -9.89321 -9.89276 -0.92567 -0.90460 -0.79626 -0.76629 -0.73568 -0.69062 -0.68782 -0.66350 -0.64811 -0.63614 -0.61988 -0.59444 -0.55497 -0.53052 -0.52748 -0.50211 -0.50041 -0.48229 -0.44739 -0.43915 -0.43143 -0.41594 -0.40941 -0.39716 -0.39307 -0.38682 -0.38311 -0.37227 -0.36357 -0.35570 -0.34903 -0.33958 -0.33681 -0.31735 -0.31585 -0.31173 -0.30545 -0.30107 -0.30039 -0.29669 -0.29147 -0.28257 -0.27266 -0.26005 -0.22253 -0.20055 -0.18112 -0.17443 -0.08395 -0.04308 -0.01208 0.00890 0.05062 0.06334 0.08488 0.08931 0.09734 0.10807 0.11274 0.11559 0.12447 0.12515 0.12713 0.12856 0.13297 0.13522 0.14345 0.15439 0.15886 0.16430 0.16698 0.18111 0.18538 0.19516 0.20010 0.20381 0.20947 0.21275 0.21768 0.21994 0.22553 0.23484 0.23743 0.25207 0.25437 0.25952 0.26929 0.27512 0.27967 0.28571 0.29005 0.29562 0.30093 0.30512 0.31244 0.31832 0.32749 0.33488 0.33934 0.35098 0.35280 0.36129 0.36817 0.37262 0.37789 0.37923 0.38775 0.39245 0.39953 0.41071 0.41562 0.41659 0.42307 0.42934 0.43248 0.43964 0.44931 0.45182 0.46512 0.46798 0.47384 0.47691 0.48763 0.50562 0.51266 0.51447 0.52695 0.53454 0.56213 0.57426 0.58037 0.58534 0.59083 0.60580 0.62357 0.62912 0.63731 0.64769 0.65670 0.66482 0.70747 0.71654 0.73424 0.79078 0.81492 0.82432 0.84365 0.86141 0.87492 0.89650 0.91329 0.92908 0.93897 0.94825 0.95705 0.97074 0.99307 1.00170 1.00458 1.02455 1.03260 1.05975 1.07733 1.08750 1.08800 1.09790 1.11466 1.13099 1.14559 1.15498 1.16496 1.18541 1.19685 1.21025 1.22548 1.23900 1.25604 1.29192 1.30839 1.33194 1.38129 1.41323 1.45117 1.45451 1.47244 1.76067 22.31408 22.46037 22.51616 22.56584 22.58100 22.58454 22.60311 22.61313 22.63365 22.65495 22.66670 22.67286 22.68250 22.68430 22.75314 22.78669 22.80819 31.50364 41.59225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 -0.241722 -0.463912 -0.358543 -0.259375 -0.508866 -0.467049 -0.467832 0.393837 0.008190 -0.474726 0.191133 0.155092 0.233017 0.211267 -0.405409 -0.800607 -0.358783 -0.255370 -0.219266 0.252811 0.257389 0.244203 0.220257 0.230424 0.227858 0.234355 0.239403 0.217609 0.305685 0.232397 0.241467 0.309356 0.201420 0.230455 0.221298 0.222535 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 O N C C C C C C C C C C C C C C C C C -0.241722 -0.158227 -0.105732 -0.001985 -0.044407 -0.008767 0.005926 0.393837 0.008190 -0.257117 0.191133 0.155092 0.233017 0.211267 -0.173012 -0.048363 -0.128328 -0.034072 0.003269 0.00000 2.13954796e-01 9.19578559e-02 -7.55022612e-01 3.16911201e+02 -9.12349838e+00 1.94552363e+02 6.01805676e+00 3.42923937e+00 1.14582808e+02 -15.0501 -0.0006 0.0005 0.0005 0.9755 8.5797 29.9016 53.3737 78.2792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1352 53.2882 78.2496 114.3859 148.3274 160.0912 184.5265 200.3749 220.4525 245.0398 266.6009 300.2526 313.1110 386.2722 411.8327 432.5771 442.0389 484.9370 495.4144 514.9733 546.6704 562.5067 576.4403 615.5746 648.4912 660.9251 672.4329 708.8479 749.8727 753.8196 767.2810 799.3794 806.9681 822.4174 851.8166 855.0047 874.4178 881.2457 893.1654 922.2979 929.6581 931.4792 948.5939 962.6257 970.8391 990.7547 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