Gaussian 09 GINC-KIMIK2075 CBGUSER 000213297 EM64L-G09RevD.01 17-Nov-2017 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 224.17329999999987 0 1 AuxInfo=1/0/N:8,6,7,14,15,16,17,12,4,5,9,11,10,13,18,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:42ONNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s9;s1;s11;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11713.inp" -scrdir="/scratch/" chk=000213297.chk nprocshared=4 mem=3GB #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 000213297 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 10 11 4 5 9 18 41 42 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 31 32 12 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 1.4491 1.4504 1.501 1.5007 1.4975 1.4209 1.01 1.0101 1.5377 1.1113 1.1114 1.5382 1.111 1.1118 1.5337 1.1046 1.1086 1.5337 1.1087 1.1047 1.1054 1.1062 1.5374 1.1111 1.1114 1.1028 1.102 1.5312 1.1032 1.1033 1.5026 1.116 1.107 1.4008 1.406 1.3955 1.0891 1.3909 1.0946 1.4091 1.0858 1.4124 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 10 4 4 5 18 18 41 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 2 2 2 10 10 29 1 1 1 9 9 31 1 1 1 12 12 33 11 11 11 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 1 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 5 9 9 41 42 42 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 113.6345 111.0573 110.7689 110.8953 115.7345 115.7083 111.5114 109.8061 107.7985 112.6951 109.5972 109.8825 106.9692 109.7616 112.7453 107.7191 109.9022 109.3892 107.2262 111.0162 109.6998 109.3174 110.5899 109.5763 106.5315 111.1547 109.2466 109.6531 109.5603 110.5862 106.5223 109.8669 110.1885 110.182 110.1748 110.1893 106.1819 107.2809 114.2797 111.0407 109.7509 108.7357 105.6644 102.9173 109.9027 109.2211 112.0194 112.7392 109.8073 103.9843 108.5003 109.3871 112.0407 112.7132 109.9597 112.6026 108.3759 109.6197 108.994 111.3269 105.6401 121.0201 119.6199 119.3559 120.6893 120.1104 119.2004 120.8043 118.8146 120.3794 119.6224 119.9297 120.441 119.5219 120.1041 120.3668 119.9954 119.883 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 41 41 42 42 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 11 11 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 18 18 18 18 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 31 32 12 33 34 6 19 20 6 19 20 7 21 22 7 21 22 10 29 30 10 29 30 16 17 16 17 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 31 32 1 31 32 1 31 32 13 35 36 13 35 36 13 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 3 17 3 17 3 16 3 16 -176.6892 -57.2089 63.3142 176.3781 -64.2071 55.7497 59.9488 179.2915 -62.9002 -176.3572 -57.0145 60.7938 -59.7862 63.0908 -178.8061 176.592 -60.531 57.5721 89.8639 -32.0458 -151.4447 -146.3491 91.7412 -27.6576 25.4259 -158.5199 158.5706 -25.3752 -57.5538 179.9179 63.4453 -175.7886 61.6831 -54.7895 66.9405 -55.5878 -172.0604 57.3507 -63.6704 179.9352 -67.1901 171.7889 55.3944 175.3383 54.3173 -62.0772 55.2008 176.7736 -66.3858 177.212 -61.2152 55.6254 -65.6456 55.9272 172.7678 -55.1464 -176.7273 66.4358 65.6903 -55.8907 -172.7275 -177.1904 61.2287 -55.6082 -177.8053 64.1931 -60.2663 -53.1073 -171.109 64.4316 62.0252 -55.9765 179.5641 -89.0718 31.5777 146.4126 153.9529 -85.3976 29.4373 29.2934 149.9429 -95.2222 -124.2879 56.4613 115.4178 -63.8329 -0.7157 -179.9665 -179.3558 0.6247 -0.1031 179.8774 179.4308 -1.0378 0.1674 179.6988 0.2868 179.3366 -179.6939 -0.6441 -0.4124 -179.4419 -179.9365 1.034 175.5179 -0.5315 -3.527 -179.5764 -175.46 0.5938 3.5669 179.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10127 LenP2D= 31834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.41D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00334 0.00434 0.00482 0.00508 0.00543 0.00752 0.00789 0.00987 0.01072 0.01414 0.01512 0.01538 0.01785 0.01955 0.02041 0.02052 0.02091 0.02105 0.02125 0.02129 0.02153 0.02924 0.03880 0.03999 0.04258 0.04424 0.04657 0.04892 0.05000 0.05368 0.05426 0.05507 0.05538 0.05690 0.05746 0.05846 0.05926 0.06096 0.06620 0.07893 0.07933 0.07980 0.08426 0.08834 0.08901 0.09094 0.09166 0.09689 0.11045 0.11146 0.11954 0.12356 0.12741 0.12937 0.13616 0.13919 0.15177 0.15881 0.15976 0.15998 0.16000 0.16002 0.16004 0.16038 0.18216 0.20612 0.21198 0.21979 0.22110 0.22874 0.23064 0.23764 0.24062 0.25006 0.25684 0.26368 0.27546 0.28177 0.28360 0.28647 0.29139 0.30011 0.31101 0.31879 0.32052 0.32237 0.32352 0.32431 0.32460 0.32470 0.32492 0.32730 0.32754 0.32890 0.33009 0.33094 0.33103 0.33176 0.33186 0.33301 0.33383 0.33397 0.33602 0.34154 0.34717 0.34902 0.35229 0.35293 0.38333 0.40970 0.41330 0.41410 0.42608 0.44359 0.44672 0.45556 0.45968 0.46973 0.47805 RFO step: Lambda=-9.83468491D-08. 1 2 0.00122756 0.00000090 0.00001454 0.00001454 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.77227 2.77951 2.80720 2.80660 2.80300 2.64519 1.91856 1.91855 2.91331 2.08874 2.12323 2.91569 2.12285 2.08999 2.92162 2.09245 2.09221 2.92188 2.09246 2.09249 2.09110 2.09782 2.90254 2.11065 2.08885 2.09868 2.10330 2.90944 2.10553 2.10198 2.87845 2.09472 2.09270 2.67955 2.68529 2.66573 2.07485 2.66099 2.06911 2.68963 2.07406 2.69360 2.07459 1.95966 1.94076 1.96603 1.97674 2.10936 2.10798 2.06583 1.93990 1.90034 1.93160 1.91903 1.90276 1.86890 1.93548 1.94273 1.89035 1.90107 1.91981 1.87341 1.92932 1.91039 1.89852 1.93149 1.91254 1.88064 1.93536 1.89533 1.90919 1.91055 1.93193 1.88028 1.92132 1.93077 1.90724 1.92878 1.90824 1.86652 1.94020 1.96527 1.90179 1.89988 1.88724 1.86650 1.86996 1.93397 1.91756 1.91815 1.93897 1.88575 1.89427 1.90207 1.91979 1.92156 1.93430 1.89170 2.00843 1.86531 1.88041 1.93490 1.90649 1.86199 2.11006 2.12277 2.05034 2.12645 2.08247 2.07426 2.11937 2.07101 2.09276 2.09970 2.09423 2.08926 2.10661 2.09181 2.08476 2.11067 2.10861 2.06390 3.13717 -1.05359 1.02894 3.12332 -1.06714 1.00444 1.03852 -3.12820 -1.07848 -3.00421 -0.88774 1.16198 -1.03251 1.08692 -3.14068 3.01598 -1.14777 0.90781 1.44340 -0.69376 -2.76159 -2.61827 1.52776 -0.54008 -0.00664 3.13291 3.14144 -0.00220 -0.99091 -3.12278 1.10974 -3.09639 1.05493 -0.99574 1.14290 -0.98897 -3.03965 0.98553 -1.11434 3.12111 -1.15820 3.02512 0.97738 3.07618 0.97631 -1.07143 0.93811 3.07488 -1.15780 3.05755 -1.08887 0.96163 -1.15413 0.98264 3.03314 -0.93827 -3.07621 1.15704 1.15252 -0.98542 -3.03535 -3.06057 1.08468 -0.96526 -3.06996 1.11070 -0.97537 -0.89544 -2.99796 1.19915 1.12635 -0.97617 -3.06225 -1.31363 0.84287 2.83835 2.88902 -1.23766 0.75782 0.79631 2.95281 -1.33490 -2.08141 1.06703 2.08264 -1.05211 0.03568 -3.09906 -3.13490 0.00394 0.00012 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0.00007 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00128 0.00141 0.00128 -0.00021 -0.00020 -0.00020 -0.00005 0.00003 0.00001 0.00021 0.00029 0.00027 0.00015 0.00021 0.00013 -0.00015 -0.00009 -0.00017 -0.00029 -0.00030 -0.00020 -0.00009 -0.00010 0.00000 -0.00093 -0.00073 0.00053 0.00073 -0.00017 -0.00008 -0.00011 -0.00023 -0.00014 -0.00017 -0.00021 -0.00012 -0.00015 -0.00009 -0.00008 -0.00015 -0.00017 -0.00015 -0.00022 -0.00004 -0.00002 -0.00009 0.00022 0.00017 0.00023 0.00013 0.00008 0.00014 0.00019 0.00014 0.00020 -0.00006 0.00001 -0.00007 -0.00008 -0.00001 -0.00009 -0.00004 0.00003 -0.00005 0.00014 0.00009 0.00017 0.00016 0.00011 0.00019 0.00017 0.00011 0.00019 0.00017 0.00016 0.00026 0.00024 0.00023 0.00033 0.00000 -0.00001 0.00009 0.00091 0.00061 0.00101 0.00071 0.00089 0.00059 -0.00043 -0.00036 -0.00014 -0.00007 0.00040 0.00029 0.00011 0.00000 0.00006 0.00005 -0.00002 -0.00002 0.00001 -0.00004 0.00012 0.00008 0.00025 0.00006 0.00026 0.00007 -0.00028 -0.00009 -0.00024 -0.00005 0.00005 0.00024 0.00002 0.00004 0.00013 -0.00020 -0.00009 -0.00009 -0.00002 -0.00001 0.00006 0.00000 0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00014 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00005 -0.00008 -0.00002 -0.00001 -0.00006 0.00005 -0.00004 0.00000 -0.00008 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00020 -0.00003 0.00019 0.00019 -0.00006 -0.00005 0.00012 0.00000 0.00006 -0.00007 0.00009 -0.00005 -0.00003 0.00008 -0.00001 0.00006 -0.00004 -0.00002 -0.00006 -0.00007 -0.00005 0.00005 -0.00006 0.00005 0.00010 -0.00006 -0.00002 0.00003 -0.00001 -0.00007 0.00012 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00013 -0.00020 -0.00003 -0.00008 0.00004 0.00028 0.00001 0.00018 -0.00007 -0.00001 0.00009 -0.00006 -0.00013 -0.00025 -0.00008 -0.00014 0.00014 0.00024 0.00010 -0.00021 -0.00015 0.00013 0.00019 -0.00010 0.00016 -0.00003 0.00005 -0.00001 0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00005 -0.00004 -0.00001 0.00004 0.00002 -0.00006 0.00208 0.00226 0.00205 0.00016 0.00013 0.00012 -0.00001 0.00014 0.00010 0.00038 0.00053 0.00049 0.00010 0.00009 0.00004 -0.00029 -0.00030 -0.00035 -0.00062 -0.00051 -0.00045 -0.00035 -0.00023 -0.00017 0.00113 0.00108 -0.00129 -0.00135 -0.00016 0.00000 -0.00012 -0.00029 -0.00014 -0.00025 -0.00028 -0.00012 -0.00024 -0.00005 0.00000 -0.00015 -0.00006 0.00000 -0.00015 0.00006 0.00012 -0.00004 0.00020 0.00015 0.00027 0.00005 0.00000 0.00012 0.00016 0.00010 0.00023 -0.00008 -0.00002 -0.00015 -0.00015 -0.00008 -0.00021 -0.00004 0.00002 -0.00011 0.00056 0.00049 0.00063 0.00042 0.00034 0.00048 0.00060 0.00053 0.00067 -0.00039 -0.00039 -0.00022 -0.00022 -0.00022 -0.00005 -0.00058 -0.00059 -0.00042 0.00061 0.00024 0.00081 0.00044 0.00057 0.00019 -0.00057 -0.00048 -0.00021 -0.00012 0.00055 0.00047 0.00019 0.00011 0.00005 -0.00002 -0.00004 -0.00011 0.00000 0.00001 0.00008 0.00009 0.00009 0.00014 0.00015 0.00021 -0.00011 -0.00016 -0.00012 -0.00017 2.77232 2.77975 2.80722 2.80663 2.80313 2.64498 1.91847 1.91846 2.91329 2.08873 2.12329 2.91569 2.12291 2.08999 2.92164 2.09243 2.09219 2.92190 2.09244 2.09246 2.09107 2.09781 2.90240 2.11064 2.08883 2.09871 2.10331 2.90948 2.10550 2.10193 2.87837 2.09470 2.09269 2.67948 2.68535 2.66570 2.07485 2.66091 2.06911 2.68963 2.07406 2.69365 2.07460 1.95945 1.94073 1.96621 1.97693 2.10930 2.10794 2.06595 1.93990 1.90040 1.93154 1.91912 1.90271 1.86887 1.93555 1.94271 1.89041 1.90103 1.91979 1.87334 1.92925 1.91034 1.89857 1.93143 1.91258 1.88074 1.93531 1.89531 1.90923 1.91054 1.93186 1.88041 1.92130 1.93074 1.90721 1.92876 1.90820 1.86665 1.94000 1.96524 1.90170 1.89992 1.88752 1.86651 1.87013 1.93389 1.91755 1.91824 1.93892 1.88562 1.89401 1.90199 1.91965 1.92170 1.93454 1.89180 2.00822 1.86516 1.88054 1.93509 1.90639 1.86215 2.11002 2.12282 2.05032 2.12648 2.08251 2.07420 2.11935 2.07101 2.09277 2.09972 2.09418 2.08928 2.10666 2.09177 2.08475 2.11071 2.10863 2.06384 3.13925 -1.05133 1.03099 3.12348 -1.06700 1.00456 1.03851 -3.12806 -1.07838 -3.00383 -0.88722 1.16246 -1.03242 1.08701 -3.14065 3.01569 -1.14807 0.90746 1.44278 -0.69427 -2.76204 -2.61861 1.52753 -0.54025 -0.00551 3.13399 3.14014 -0.00355 -0.99107 -3.12278 1.10961 -3.09668 1.05479 -0.99600 1.14261 -0.98910 -3.03988 0.98548 -1.11433 3.12096 -1.15825 3.02512 0.97723 3.07624 0.97643 -1.07146 0.93832 3.07502 -1.15753 3.05760 -1.08888 0.96175 -1.15397 0.98274 3.03337 -0.93835 -3.07623 1.15689 1.15238 -0.98550 -3.03556 -3.06061 1.08470 -0.96536 -3.06940 1.11119 -0.97474 -0.89502 -2.99762 1.19964 1.12695 -0.97564 -3.06158 -1.31402 0.84248 2.83812 2.88881 -1.23788 0.75776 0.79572 2.95222 -1.33532 -2.08079 1.06727 2.08345 -1.05167 0.03625 -3.09887 -3.13547 0.00346 -0.00009 3.13884 3.13561 -0.01752 0.00028 3.13033 0.00043 3.13982 -3.13851 0.00088 -0.00082 -3.14057 -3.13073 0.01270 3.13861 -0.00094 -0.00079 -3.14033 -3.13842 0.00113 0.00134 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.004673 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 10 11 4 5 9 18 41 42 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 31 32 12 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 1.467 1.4709 1.4855 1.4852 1.4833 1.3998 1.0153 1.0153 1.5417 1.1053 1.1236 1.5429 1.1234 1.106 1.5461 1.1073 1.1072 1.5462 1.1073 1.1073 1.1066 1.1101 1.536 1.1169 1.1054 1.1106 1.113 1.5396 1.1142 1.1123 1.5232 1.1085 1.1074 1.418 1.421 1.4106 1.098 1.4081 1.0949 1.4233 1.0975 1.4254 1.0978 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 A78 A79 10 4 4 5 18 18 41 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 2 2 2 10 10 29 1 1 1 9 9 31 1 1 1 12 12 33 11 11 11 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 1 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 5 9 9 41 42 42 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 112.2801 111.1974 112.645 113.2591 120.8574 120.7784 118.3631 111.1482 108.8815 110.6727 109.9523 109.0202 107.0802 110.8947 111.3101 108.3089 108.9233 109.9972 107.3382 110.542 109.457 108.7772 110.6664 109.5803 107.7529 110.8882 108.5942 109.3887 109.4666 110.6912 107.7323 110.0835 110.6251 109.2768 110.5111 109.3338 106.9437 111.1654 112.6015 108.9643 108.8553 108.1309 106.9428 107.1405 110.8081 109.8679 109.9021 111.095 108.0455 108.5334 108.9806 109.9958 110.0973 110.8273 108.3864 115.0746 106.8744 107.7395 110.8618 109.2337 106.6842 120.8974 121.6259 117.4756 121.8369 119.3168 118.8461 121.4308 118.6599 119.9061 120.3038 119.9903 119.7058 120.7 119.8519 119.448 120.9325 120.8145 118.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 41 41 42 42 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 11 11 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 18 18 18 18 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 31 32 12 33 34 6 19 20 6 19 20 7 21 22 7 21 22 10 29 30 10 29 30 16 17 16 17 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 31 32 1 31 32 1 31 32 13 35 36 13 35 36 13 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 3 17 3 17 3 16 3 179.7465 -60.366 58.954 178.953 -61.1425 57.5504 59.5028 -179.2326 -61.7922 -172.1285 -50.864 66.5764 -59.1586 62.276 -179.948 172.8031 -65.7623 52.0138 82.7009 -39.7493 -158.2277 -150.0157 87.5341 -30.9442 -0.3805 179.5026 179.991 -0.1259 -56.7749 -178.9221 63.5832 -177.41 60.4428 -57.052 65.4831 -56.6641 -174.1589 56.4668 -63.8469 178.8265 -66.3599 173.3264 55.9997 176.2522 55.9385 -61.3882 53.7499 176.1775 -66.3373 175.1845 -62.3878 55.0974 -66.1266 56.3011 173.7863 -53.7591 -176.254 66.2936 66.0346 -56.4603 -173.9127 -175.3577 62.1474 -55.305 -175.8959 63.6386 -55.8846 -51.3049 -171.7704 68.7064 64.5349 -55.9307 -175.4538 -75.2656 48.2928 162.6252 165.5288 -70.9127 43.4196 45.6249 169.1834 -76.4842 -119.2558 61.1364 119.3263 -60.2815 2.0446 -177.5632 -179.6166 0.2257 0.007 179.8493 179.6259 -1.0305 0.0053 179.3489 0.0221 179.8995 -179.8209 0.0565 -0.0469 -179.9418 -179.3824 0.7227 179.8241 -0.0619 -0.0536 -179.9396 -179.8119 0.0743 0.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.17329999999987 AuxInfo=1/0/N:8,6,7,14,15,16,17,12,4,5,9,11,10,13,18,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:42ONNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s9;s1;s11;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659855 0.000000 6.805938 9.355660 0.000000 4.370837 1.501039 10.617744 0.000000 4.747466 1.500732 9.628209 2.474688 0.000000 5.763406 2.486337 11.810921 1.537714 2.930086 0.000000 6.058914 2.485772 10.917995 2.927637 1.538155 2.510617 0.000000 6.558299 2.935273 12.069392 2.531515 2.533903 1.533743 1.533650 0.000000 2.336568 1.497518 8.185485 2.467761 2.469385 3.822992 3.824067 4.343769 0.000000 1.449117 2.444162 7.745769 3.208986 3.707383 4.467118 4.843618 5.306940 1.537387 0.000000 1.450442 4.858558 6.491380 5.497308 6.029945 6.796508 7.241462 7.724669 3.691064 2.426725 0.000000 2.349831 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8.308237 4.217016 3.737528 1.796007 0.000000 6.454713 3.447752 12.833703 2.177153 3.930949 1.107275 3.502921 2.196517 4.636972 5.188869 7.336953 8.671888 9.593641 10.878374 9.404307 11.854317 10.504178 11.700668 2.516488 2.486489 4.172569 4.974108 0.000000 5.856056 2.765920 11.893131 2.168254 3.351961 1.107151 2.821997 2.182510 4.091180 4.425905 6.640148 8.094260 8.876087 10.072274 8.682122 10.968735 9.694674 10.812668 2.483984 3.093391 4.053380 4.164114 1.788697 0.000000 6.225454 2.761678 11.089465 3.343953 2.167067 2.819618 1.107280 2.181259 4.094725 4.884241 7.247750 8.587954 8.943156 10.111860 8.377647 10.707788 9.072093 10.241275 4.166800 4.036040 3.091104 2.476239 3.842903 2.655962 0.000000 7.001389 3.445100 11.594892 3.923565 2.177393 3.503219 1.107299 2.196974 4.645029 5.826830 8.228579 9.421047 9.697450 10.940410 8.942020 11.458052 9.550346 10.826343 4.971791 4.151603 2.480659 2.523830 4.358352 3.844711 1.788586 0.000000 7.628841 3.941753 13.221399 3.503524 3.507732 2.195458 2.194127 1.106565 5.401861 6.273230 8.670607 10.025725 10.644625 11.907611 10.181564 12.662291 11.039080 12.274537 4.348042 3.837608 3.847469 4.349774 2.562129 2.506709 2.504373 2.559377 0.000000 6.950686 3.380154 12.610576 2.826215 2.834002 2.180795 2.181655 1.110121 4.631994 5.778120 8.157613 9.359869 9.983429 11.328590 9.439647 12.090673 10.324864 11.644528 3.833461 2.649130 2.666291 3.845856 2.496869 3.094221 3.094009 2.499581 1.781252 0.000000 2.579775 2.172787 8.528834 2.634709 3.008165 4.139231 4.392986 4.698035 1.116907 2.171518 3.978495 4.854346 5.466146 6.869327 5.002768 7.714232 6.094036 7.396150 2.750631 2.526652 2.935294 3.348449 4.758207 4.624118 4.862468 5.136503 5.784324 4.716141 0.000000 2.673777 2.118403 7.532029 3.385842 2.531376 4.605515 3.997165 4.856555 1.105373 2.153530 4.043388 4.960165 5.140506 6.447626 4.405334 7.053340 5.232515 6.542037 3.711391 3.649859 2.840975 2.249689 5.506157 4.836375 4.230522 4.618676 5.867971 5.102809 1.785749 0.000000 2.131447 2.778742 7.603343 3.712871 3.912686 4.720497 4.885575 5.510061 2.180344 1.110576 2.717601 4.119395 4.592652 5.702411 4.473976 6.538703 5.487865 6.462479 3.447786 4.482920 4.659619 3.797761 5.552138 4.448171 4.630147 5.792885 6.337169 6.114030 3.093202 2.462413 0.000000 2.121509 2.737102 8.726083 2.921152 4.190313 4.111868 5.122664 5.253074 2.197399 1.113019 2.693091 4.109521 5.085281 6.295444 5.206987 7.372023 6.456189 7.460635 2.215511 3.562141 4.705346 4.514600 4.654673 4.026400 5.097549 6.142205 6.125648 5.706497 2.583972 3.091526 1.799446 0.000000 2.114446 5.075177 7.656469 5.333754 6.433608 6.554780 7.507682 7.720566 4.087280 2.698467 1.114197 2.188774 3.519736 4.488338 4.275641 5.785200 5.616331 6.281586 4.532240 5.792668 6.862138 6.537653 6.991754 6.413069 7.426988 8.481854 8.593750 8.127192 4.217138 4.623260 3.094454 2.470898 0.000000 2.125926 5.101040 6.362606 5.806193 6.268346 6.947187 7.352552 7.900006 4.089652 2.684828 1.112320 2.196691 2.763644 3.602077 3.366768 4.677483 4.492957 5.069229 5.238756 6.411592 6.852181 6.078261 7.612800 6.669737 7.109774 8.242051 8.744017 8.428486 4.568681 4.247267 2.484901 3.032872 1.805692 0.000000 2.554478 6.182708 6.278914 6.617658 7.260642 8.074132 8.627564 8.999660 4.801638 3.958085 2.142406 1.108477 2.179781 3.284753 2.895914 4.506558 4.224710 4.904663 6.048952 6.726737 7.388138 7.206711 8.548303 8.191190 8.761952 9.433784 10.011844 9.172383 4.548417 4.971493 4.555903 4.229671 2.555525 3.076664 0.000000 3.370737 7.025238 6.247365 7.481065 8.215228 8.802882 9.457109 9.847788 5.777512 4.566579 2.153075 1.107409 2.158210 2.622037 3.466802 4.031392 4.625448 4.873163 6.782576 7.805616 8.542456 8.109813 9.285760 8.707465 9.398278 10.333899 10.777066 10.185312 5.787377 5.972528 4.841293 4.707271 2.389808 2.616316 1.777617 0.000000 4.966785 8.583082 4.619003 9.313573 9.587274 10.606673 10.858088 11.498074 7.297537 6.172906 3.893858 2.759979 2.177320 1.097964 3.426074 2.165628 3.907970 3.444750 8.745401 9.690892 9.966019 9.235404 11.226472 10.435693 10.702613 11.633319 12.415550 11.890551 7.454411 7.179298 6.154494 6.579226 4.483471 3.812464 3.521538 2.356805 0.000000 2.490036 5.360086 4.626080 6.347072 5.970858 7.747751 7.433040 8.242318 3.935051 3.648312 3.052658 2.765447 2.170375 3.418283 1.094926 3.913256 2.172354 3.452724 6.214335 6.494923 6.112641 5.534956 8.508848 7.879999 7.554936 8.013042 9.263797 8.434518 3.986655 3.444199 3.923535 4.556099 4.077561 3.386608 2.837398 3.827447 4.330586 0.000000 6.501855 9.830914 2.698066 10.815554 10.564229 12.088387 11.858769 12.748932 8.541679 7.658516 5.770427 4.736320 3.460357 2.177684 3.915871 1.097543 3.443668 2.185995 10.438159 11.183719 10.930102 9.980589 12.846585 11.918731 11.673873 12.473972 13.663004 13.141121 8.786645 8.115732 7.475051 8.317810 6.602889 5.498424 5.402555 4.703463 2.489002 5.010750 0.000000 4.876932 7.184071 2.693444 8.392909 7.427487 9.674158 8.821593 9.905816 5.923888 5.817546 5.245067 4.744083 3.457158 3.907868 2.174170 3.441863 1.097825 2.185318 8.430154 8.556847 7.568797 6.691256 10.552194 9.758733 8.871069 9.179155 10.872887 10.112095 6.115914 5.104011 5.779555 6.832529 6.341835 5.220276 4.984216 5.596320 5.005786 2.500525 4.354844 0.000000 7.570700 10.404181 1.015259 11.587589 10.814914 12.826283 12.110763 13.211044 9.161456 8.619917 7.255490 6.380210 4.877224 4.076367 4.566618 2.675031 3.379058 2.109011 11.435363 11.896431 11.110946 10.045173 13.697649 12.719704 11.961496 12.528564 14.118686 13.552356 9.444838 8.466398 8.372212 9.490922 8.259622 6.955676 6.911854 6.681865 4.780181 5.519779 2.484806 3.705649 0.000000 7.060522 9.492893 1.015251 10.748527 9.709189 11.972633 11.018192 12.190585 8.288064 8.017850 7.089477 6.379373 4.873535 4.562029 4.072590 3.377643 2.672740 2.108206 10.746511 10.984786 9.923280 8.880168 12.883745 11.953983 10.949346 11.326095 13.106399 12.463696 8.555861 7.461217 7.810403 8.998518 8.172759 6.863924 6.782613 6.948890 5.511607 4.784597 3.710024 2.476721 1.743792 0.000000 0.9814157 0.1201625 0.1095378 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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10057 LenP2D= 31522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.301111695252 -769.409040109722 -0.107928414470 -769.635361483428 -0.226321373706 -769.638684498536 -0.003323015108 -769.648916095222 -0.010231596686 -769.649576835972 -0.000660740750 -769.649613815569 -0.000036979597 -769.649618780530 -0.000004964961 -769.649597992807 0.000020787723 -769.649598186596 -0.000000193789 -769.649598328308 -0.000000141712 -769.649598409573 -0.000000081265 -769.649598417503 -0.000000007930 -769.649598417762 -0.000000000259 -769.649598417791 -0.000000000029 -769.649598417816 -0.000000000024 -769.649598418 16 7.661452377839e+02 -4.311695283966e+03 1.515709987078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09761942e-01 -3.15801663e-01 -6.01474238e-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 41 42 8 7 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 1 -0.000878579 -0.002186742 0.006207401 0.001118018 -0.003434189 0.020170816 0.007056912 0.006438746 -0.005631036 -0.004579599 -0.000976308 -0.013442220 -0.002754222 -0.000224355 -0.012874638 0.002264298 0.005920306 -0.002501166 -0.000459349 -0.006866322 -0.000334965 0.005663254 -0.001252261 -0.001532786 0.005158113 -0.002168090 -0.016755316 -0.004689454 -0.004239089 0.015503364 0.000512619 0.003786825 0.010300451 -0.003550735 0.012220645 0.001801776 0.003594341 0.009143213 0.001996427 -0.002361393 0.003286985 -0.001648371 0.009465378 -0.001422542 0.001741225 -0.002354800 -0.002168186 -0.000144836 -0.003227443 -0.002371451 -0.000589882 -0.012260056 -0.014809764 0.003741718 0.000863635 -0.002217934 0.001792408 -0.000213770 -0.001915357 0.005676887 0.001065241 0.002243770 0.005316969 0.001477903 0.002839732 0.001109593 0.001002207 0.001813414 0.001400644 -0.001481574 -0.000752311 0.000992159 -0.001182863 0.001597172 0.000761227 0.000398394 -0.001780012 0.001663556 0.000994422 -0.000243388 -0.000693881 -0.001007183 0.000530104 0.002568086 0.002544874 0.002426651 0.000039014 0.003150831 0.001656083 -0.004118994 0.003938154 -0.003611856 -0.003450893 0.006329751 0.002742979 -0.003014215 0.000115322 0.005743089 -0.004043118 -0.003684207 0.000146131 -0.005146073 0.003380729 0.001312066 -0.006601216 -0.002392060 -0.001734287 -0.001373103 -0.000951964 0.005140890 -0.001012020 0.000263293 0.000514265 0.000572408 -0.007480773 -0.000536961 -0.001673175 0.001459462 -0.007242869 0.001700396 -0.011995885 0.003128493 -0.002456614 0.005688755 -0.010477282 0.003981992 0.020170816 0.005252074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.661125412738 -769.661166766460 -0.000041353723 -769.661441883122 -0.000275116662 -769.661441981465 -0.000000098343 -769.661442631830 -0.000000650365 -769.661442653524 -0.000000021695 -769.661442679776 -0.000000026252 -769.661442680266 -0.000000000490 -769.661442680469 -0.000000000202 -769.661442680452 0.000000000017 -769.661442680 10 7.656161639752e+02 -4.284452790843e+03 1.502457829353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|41 H 1S|2S|42 H 1S|2S 1.13238 0.85939 0.94191 0.92255 1.00470 1.24632 1.16013 0.21757 0.39870 0.40189 1.15939 0.83090 0.82829 0.75885 0.89281 0.89987 1.21858 0.05532 0.03133 0.40735 1.15902 0.83143 0.80907 0.75450 1.00512 0.97708 1.17433 0.26266 0.23097 0.49506 1.17435 0.81420 0.73194 0.62697 0.86188 0.85447 0.90839 0.06770 0.12513 0.19741 1.17436 0.81422 0.73270 0.62466 0.89491 0.82127 0.90490 0.12230 0.09409 0.18670 1.17429 0.81423 0.72416 0.62236 0.86979 0.88225 0.90692 0.08118 0.13066 0.18501 1.17429 0.81423 0.72427 0.62082 0.85975 0.88966 0.90861 0.06077 0.15125 0.18263 1.17431 0.81428 0.72425 0.61301 0.88873 0.85464 0.90912 0.17132 0.05793 0.19169 1.17433 0.81416 0.73384 0.63034 0.80420 0.93432 0.89696 0.04882 0.15783 0.16668 1.17444 0.81412 0.74847 0.59550 0.74405 0.93562 0.89765 0.04215 0.15822 0.14056 1.17445 0.81417 0.74728 0.60093 0.83928 0.86846 0.86315 0.04985 0.13554 0.13674 1.17424 0.81416 0.72214 0.68152 0.87512 0.89039 0.91726 0.11357 0.17260 0.20973 1.17436 0.81408 0.75079 0.38637 0.88477 0.88691 0.81951 -0.13510 -0.17230 0.10329 1.17441 0.81405 0.75210 0.54909 0.89206 0.91363 0.79910 0.10784 0.20109 0.23869 1.17440 0.81402 0.75363 0.55561 0.91793 0.89844 0.79217 0.19474 0.03829 0.23441 1.17432 0.81417 0.74344 0.52949 0.90515 0.89176 0.83656 0.19746 0.08002 0.23621 1.17432 0.81415 0.74331 0.53806 0.88133 0.91938 0.83189 0.07490 0.20009 0.23570 1.17445 0.81413 0.76838 0.31785 0.87694 0.85704 0.81993 -0.10439 -0.09611 0.08921 0.51893 0.27637 0.51007 0.31722 0.51060 0.32292 0.51764 0.26992 0.51390 0.29579 0.51212 0.28372 0.51210 0.28437 0.51388 0.29547 0.51564 0.27128 0.51300 0.29803 0.51099 0.29004 0.51494 0.27120 0.51393 0.28393 0.51673 0.29798 0.51592 0.29930 0.51332 0.28825 0.50812 0.26761 0.51300 0.28982 0.51768 0.26132 0.51309 0.22176 0.51586 0.27398 0.51588 0.27496 0.49655 0.20416 0.49645 0.20347 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 41 42 O N 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 H -0.285539 -0.082703 -0.699236 -0.362447 -0.370096 -0.390858 -0.386266 -0.399285 -0.361483 -0.250788 -0.229851 -0.570743 0.487322 -0.442065 -0.373650 -0.408555 -0.413130 0.482583 0.204704 0.172710 0.166480 0.212438 0.190310 0.204159 0.203527 0.190653 0.213075 0.188964 0.198977 0.213860 0.202144 0.185290 0.184774 0.198425 0.224272 0.197181 0.220995 0.265149 0.210167 0.209159 0.299297 0.300080 0.00000 -6.37978410e-02 -3.96427408e-01 -2.13651544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1622 -1.0076 -0.5430 1.1561 -90.6026 -96.5428 -113.0649 9.7283 6.5551 -4.5595 9.4675 3.5273 -12.9948 9.7283 6.5551 -4.5595 -148.8027 -26.1756 0.2354 -60.5590 -72.1848 -28.9983 -2.4059 0.8231 1.9187 7.7080 -10065.2971 -1232.8945 -317.6671 447.6417 183.8690 100.8952 25.9989 -112.8110 67.0329 -1800.6974 -1996.6741 -287.0616 5.1651 -48.3201 -29.1123 0 -769.6614427 7.389E-9 2.559E-5 7.0388626,2.6224402,-9.6613029,7.2327749,4.8735903,-3.3899115 C01 [X(C15H24N2O1)] -0.0637978 -0.3964274 -0.2136515 @ 0.000026865 -0.000024824 0.000067819 0.000001971 0.000011572 0.000026920 0.000015491 0.000017753 0.000010344 0.000008206 -0.000004030 -0.000036771 0.000012546 0.000028730 -0.000039212 0.000002261 0.000010241 -0.000024610 0.000004320 -0.000034815 -0.000014317 0.000024890 0.000000915 0.000016590 -0.000075706 0.000011568 -0.000024891 0.000037841 -0.000015772 0.000030989 -0.000075479 0.000038181 -0.000110967 -0.000020195 -0.000003250 0.000040805 0.000007864 0.000019810 -0.000004107 0.000018682 -0.000014012 0.000008944 -0.000022555 -0.000048395 0.000015278 0.000020309 0.000014217 -0.000006081 0.000038095 0.000040012 -0.000002616 -0.000090059 -0.000101179 -0.000013008 -0.000004134 0.000006388 0.000011059 0.000003185 0.000001231 0.000011722 0.000004009 -0.000008574 0.000010802 0.000006773 -0.000007441 0.000002765 -0.000003280 -0.000002570 0.000007110 -0.000002394 0.000003049 0.000005492 -0.000001984 0.000012664 -0.000000197 0.000003239 0.000017368 -0.000001280 -0.000014133 0.000008169 -0.000005906 -0.000011078 0.000003981 -0.000005560 -0.000002790 -0.000005337 -0.000004162 0.000018115 -0.000006641 0.000007785 -0.000009067 0.000018884 -0.000012412 0.000009712 -0.000002572 0.000001299 0.000007818 -0.000009990 0.000017655 0.000015489 -0.000003137 0.000020546 0.000015986 -0.000002796 -0.000004766 -0.000014417 -0.000009902 -0.000003265 -0.000008741 -0.000005685 0.000007460 -0.000004191 -0.000003597 -0.000001223 0.000000171 0.000002134 0.000006095 0.000002034 -0.000000798 0.000001326 0.000054509 0.000003115 0.000015163 -0.000000178 0.000045337 -0.000028615 224.17329999999987 AuxInfo=1/0/N:8,6,7,14,15,16,17,12,4,5,9,11,10,13,18,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:42ONNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s9;s1;s11;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213297 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:8,6,7,14,15,16,17,12,4,5,9,11,10,13,18,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:42ONNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s9;s1;s11;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12390.inp" -scrdir="/scratch/" chk=000213297-Freq.chk nprocshared=4 mem=3GB #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 000213297 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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 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| 0.000488 0.000082 0.090468 0.026704 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.438215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.7173516248 228 528 228 68 68 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 42 42 42 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 0 0 224.17329999999987 AuxInfo=1/0/N:8,6,7,14,15,16,17,12,4,5,9,11,10,13,18,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:42ONNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s9;s1;s11;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743810 0.000000 6.778125 9.509167 0.000000 4.414485 1.485508 10.706628 0.000000 4.858706 1.485188 9.876949 2.451124 0.000000 5.806456 2.497183 11.955938 1.541658 2.934923 0.000000 6.163019 2.494177 11.195213 2.926999 1.542916 2.534310 0.000000 6.644693 2.946579 12.299738 2.537654 2.544107 1.546053 1.546191 0.000000 2.416500 1.483282 8.260875 2.470544 2.479063 3.829824 3.834475 4.369778 0.000000 1.467022 2.490877 7.812471 3.200521 3.766467 4.467216 4.902720 5.342341 1.535957 0.000000 1.470851 4.924154 6.609692 5.473777 6.143311 6.758583 7.330798 7.755839 3.760208 2.439615 0.000000 2.444056 6.178980 5.799816 6.744757 7.285540 8.121229 8.592081 9.060078 4.853054 3.777393 1.539611 0.000000 3.147412 6.727461 4.276661 7.550405 7.621898 8.916480 8.980829 9.672734 5.355006 4.467400 2.584242 1.523209 0.000000 4.484420 8.025991 3.741433 8.873023 8.912853 10.192929 10.230863 10.966776 6.699039 5.725869 3.676366 2.559086 1.417954 0.000000 3.134751 6.272251 3.742951 7.267596 6.929080 8.639318 8.348186 9.186862 4.878088 4.356758 3.211053 2.570870 1.420996 2.426740 0.000000 5.487820 8.803859 2.456280 9.794696 9.522724 11.092107 10.846672 11.728496 7.490195 6.668581 4.878959 3.865988 2.471997 1.410645 2.818369 0.000000 4.440047 7.224683 2.456677 8.353061 7.679472 9.669428 9.075261 10.067778 5.900762 5.524214 4.531375 3.868947 2.467577 2.810065 1.408134 2.445033 0.000000 5.488749 8.463195 1.399774 9.579027 8.979311 10.870325 10.329430 11.330497 7.160805 6.600502 5.248352 4.400053 2.876893 2.458018 2.462530 1.423292 1.425394 0.000000 4.004887 2.119236 10.601128 1.105314 3.401866 2.182058 3.930397 3.498406 2.643732 2.844022 4.854576 6.160178 7.132602 8.417854 7.054498 9.451048 8.246957 9.393278 0.000000 4.747367 2.155826 10.983821 1.123564 2.738397 2.183605 3.344700 2.819950 2.802387 3.779393 5.919104 7.027320 7.839723 9.215968 7.487015 10.132747 8.574454 9.862400 1.792659 0.000000 5.182833 2.163418 10.139929 2.751825 1.123363 3.364616 2.183285 2.833585 2.815606 4.292671 6.570863 7.571093 7.912463 9.256464 7.145126 9.858633 7.890377 9.254938 3.749188 2.559442 0.000000 4.805545 2.112101 9.107085 3.397778 1.105977 3.931712 2.184236 3.503719 2.654550 3.849836 6.073253 7.138507 7.258901 8.485596 6.439661 8.955698 7.028453 8.308238 4.217017 3.737528 1.796006 0.000000 6.454714 3.447752 12.833702 2.177153 3.930949 1.107275 3.502920 2.196517 4.636973 5.188869 7.336953 8.671889 9.593641 10.878373 9.404307 11.854317 10.504178 11.700668 2.516489 2.486489 4.172569 4.974107 0.000000 5.856057 2.765920 11.893131 2.168255 3.351962 1.107151 2.821997 2.182510 4.091181 4.425905 6.640148 8.094260 8.876088 10.072273 8.682122 10.968735 9.694674 10.812669 2.483985 3.093392 4.053381 4.164114 1.788697 0.000000 6.225454 2.761678 11.089465 3.343953 2.167066 2.819618 1.107280 2.181259 4.094725 4.884241 7.247749 8.587954 8.943156 10.111860 8.377647 10.707788 9.072093 10.241276 4.166800 4.036040 3.091103 2.476239 3.842902 2.655962 0.000000 7.001390 3.445101 11.594892 3.923566 2.177393 3.503219 1.107300 2.196974 4.645030 5.826831 8.228580 9.421048 9.697451 10.940410 8.942021 11.458053 9.550346 10.826344 4.971791 4.151603 2.480659 2.523830 4.358353 3.844712 1.788586 0.000000 7.628841 3.941753 13.221398 3.503524 3.507732 2.195458 2.194127 1.106565 5.401861 6.273230 8.670606 10.025725 10.644625 11.907611 10.181564 12.662290 11.039080 12.274537 4.348042 3.837608 3.847469 4.349774 2.562129 2.506709 2.504373 2.559377 0.000000 6.950686 3.380154 12.610576 2.826215 2.834002 2.180796 2.181655 1.110121 4.631994 5.778120 8.157612 9.359870 9.983429 11.328589 9.439646 12.090673 10.324864 11.644528 3.833461 2.649129 2.666292 3.845855 2.496869 3.094221 3.094009 2.499581 1.781252 0.000000 2.579776 2.172786 8.528834 2.634709 3.008165 4.139230 4.392985 4.698034 1.116908 2.171518 3.978496 4.854347 5.466146 6.869327 5.002768 7.714233 6.094037 7.396150 2.750631 2.526652 2.935294 3.348449 4.758206 4.624118 4.862467 5.136503 5.784323 4.716141 0.000000 2.673777 2.118403 7.532029 3.385842 2.531376 4.605515 3.997165 4.856554 1.105373 2.153530 4.043387 4.960166 5.140506 6.447626 4.405334 7.053339 5.232515 6.542037 3.711391 3.649859 2.840975 2.249690 5.506157 4.836375 4.230522 4.618676 5.867970 5.102809 1.785749 0.000000 2.131447 2.778742 7.603343 3.712871 3.912686 4.720497 4.885576 5.510060 2.180344 1.110576 2.717601 4.119396 4.592652 5.702411 4.473976 6.538703 5.487865 6.462480 3.447785 4.482920 4.659619 3.797761 5.552138 4.448171 4.630146 5.792886 6.337169 6.114030 3.093203 2.462413 0.000000 2.121509 2.737102 8.726083 2.921151 4.190313 4.111868 5.122663 5.253073 2.197399 1.113019 2.693091 4.109522 5.085281 6.295444 5.206987 7.372024 6.456189 7.460636 2.215510 3.562141 4.705345 4.514600 4.654672 4.026400 5.097548 6.142205 6.125647 5.706497 2.583972 3.091526 1.799446 0.000000 2.114446 5.075177 7.656469 5.333754 6.433609 6.554779 7.507681 7.720566 4.087280 2.698467 1.114196 2.188774 3.519736 4.488338 4.275641 5.785200 5.616331 6.281586 4.532240 5.792668 6.862138 6.537653 6.991754 6.413068 7.426988 8.481854 8.593749 8.127192 4.217138 4.623260 3.094454 2.470899 0.000000 2.125926 5.101040 6.362605 5.806193 6.268346 6.947187 7.352552 7.900006 4.089652 2.684828 1.112320 2.196691 2.763644 3.602076 3.366767 4.677483 4.492956 5.069228 5.238755 6.411592 6.852180 6.078261 7.612800 6.669738 7.109774 8.242051 8.744017 8.428486 4.568682 4.247266 2.484901 3.032873 1.805692 0.000000 2.554478 6.182707 6.278913 6.617658 7.260643 8.074132 8.627564 8.999659 4.801638 3.958085 2.142406 1.108477 2.179782 3.284752 2.895913 4.506558 4.224710 4.904663 6.048952 6.726737 7.388137 7.206711 8.548303 8.191190 8.761952 9.433785 10.011843 9.172382 4.548417 4.971493 4.555903 4.229671 2.555525 3.076664 0.000000 3.370736 7.025238 6.247365 7.481065 8.215229 8.802882 9.457109 9.847788 5.777512 4.566579 2.153076 1.107409 2.158210 2.622037 3.466801 4.031392 4.625448 4.873164 6.782576 7.805616 8.542456 8.109813 9.285760 8.707465 9.398279 10.333900 10.777066 10.185312 5.787378 5.972528 4.841294 4.707272 2.389809 2.616316 1.777617 0.000000 4.966784 8.583081 4.619002 9.313573 9.587273 10.606673 10.858088 11.498073 7.297536 6.172905 3.893858 2.759978 2.177319 1.097963 3.426073 2.165628 3.907969 3.444749 8.745400 9.690892 9.966018 9.235403 11.226472 10.435693 10.702612 11.633319 12.415549 11.890550 7.454411 7.179297 6.154494 6.579226 4.483470 3.812463 3.521537 2.356805 0.000000 2.490036 5.360085 4.626080 6.347072 5.970858 7.747751 7.433040 8.242318 3.935051 3.648313 3.052659 2.765448 2.170375 3.418283 1.094926 3.913256 2.172355 3.452724 6.214334 6.494922 6.112641 5.534956 8.508848 7.879999 7.554936 8.013043 9.263797 8.434518 3.986655 3.444199 3.923535 4.556099 4.077561 3.386607 2.837398 3.827447 4.330585 0.000000 6.501854 9.830914 2.698065 10.815554 10.564228 12.088386 11.858769 12.748931 8.541679 7.658516 5.770427 4.736320 3.460357 2.177684 3.915870 1.097542 3.443668 2.185995 10.438158 11.183718 10.930101 9.980588 12.846585 11.918731 11.673873 12.473972 13.663004 13.141120 8.786645 8.115731 7.475050 8.317810 6.602889 5.498423 5.402555 4.703463 2.489002 5.010750 0.000000 4.876931 7.184070 2.693443 8.392909 7.427487 9.674158 8.821593 9.905816 5.923888 5.817546 5.245067 4.744083 3.457157 3.907867 2.174170 3.441863 1.097824 2.185318 8.430154 8.556847 7.568797 6.691256 10.552194 9.758734 8.871069 9.179155 10.872887 10.112094 6.115914 5.104011 5.779556 6.832529 6.341835 5.220276 4.984215 5.596319 5.005786 2.500525 4.354843 0.000000 7.570699 10.404180 1.015259 11.587589 10.814914 12.826283 12.110763 13.211043 9.161456 8.619917 7.255490 6.380210 4.877223 4.076367 4.566617 2.675031 3.379057 2.109010 11.435362 11.896431 11.110945 10.045173 13.697649 12.719703 11.961496 12.528564 14.118686 13.552355 9.444838 8.466397 8.372211 9.490922 8.259622 6.955675 6.911854 6.681865 4.780180 5.519779 2.484806 3.705649 0.000000 7.060522 9.492893 1.015252 10.748528 9.709190 11.972633 11.018193 12.190584 8.288064 8.017851 7.089478 6.379373 4.873535 4.562030 4.072590 3.377643 2.672740 2.108207 10.746511 10.984786 9.923280 8.880168 12.883745 11.953984 10.949346 11.326095 13.106399 12.463696 8.555862 7.461217 7.810403 8.998518 8.172760 6.863924 6.782613 6.948891 5.511607 4.784598 3.710023 2.476721 1.743793 0.000000 C15H24N2O 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 0 0 224.17329999999987 AuxInfo=1/0/N:8,6,7,14,15,16,17,12,4,5,9,11,10,13,18,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:42ONNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s9;s1;s11;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9814156 0.1201625 0.1095378 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= 12246 NPrTT= 61176 LenC2= 10057 LenP2D= 31522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.324565349538 -769.427752302467 -0.103186952929 -769.645625501450 -0.217873198983 -769.648180374663 -0.002554873213 -769.660538675212 -0.012358300549 -769.661311592227 -0.000772917015 -769.661352009689 -0.000040417461 -769.661357561381 -0.000005551692 -769.661426437587 -0.000068876206 -769.661426583088 -0.000000145501 -769.661426792930 -0.000000209842 -769.661426889081 -0.000000096152 -769.661426903622 -0.000000014541 -769.661426904014 -0.000000000392 -769.661426904043 -0.000000000029 -769.661426904050 -0.000000000008 -769.661426904 16 7.656162821214e+02 -4.284453006743e+03 1.502457946093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791339. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.86D+02 7.05D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.22D+01 1.97D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.08D-01 4.64D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.88D-05 9.99D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.16D-09 4.77D-06. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.19D-13 6.98D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.85D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.469 13.771 189.000 -13.977 5.015 122.412 333.432 29.518 342.122 -41.358 15.437 214.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2603.700S 2017-11-17T07:50:15.000+01:00 -18.75047 -13.99622 -13.98055 -9.93617 -9.93266 -9.92907 -9.91029 -9.90998 -9.90955 -9.88829 -9.88730 -9.88633 -9.88608 -9.88519 -9.88493 -9.88481 -9.88385 -9.88071 -0.91984 -0.83283 -0.82696 -0.74860 -0.71676 -0.69366 -0.67223 -0.65654 -0.65423 -0.62259 -0.57163 -0.55415 -0.54559 -0.54027 -0.52266 -0.50710 -0.48395 -0.46142 -0.45933 -0.44222 -0.42570 -0.41660 -0.40931 -0.39546 -0.39286 -0.37925 -0.37704 -0.37490 -0.36277 -0.35455 -0.35202 -0.34767 -0.34545 -0.33273 -0.32506 -0.31721 -0.30802 -0.30066 -0.29543 -0.28577 -0.27943 -0.27537 -0.26599 -0.26499 -0.25576 -0.24662 -0.20680 -0.19405 -0.15690 -0.15586 -0.01912 -0.00051 0.05882 0.06620 0.08986 0.09652 0.10177 0.10691 0.10857 0.11203 0.11331 0.11615 0.12070 0.12973 0.13031 0.13738 0.14389 0.14987 0.15445 0.16044 0.16371 0.16722 0.16957 0.17720 0.17750 0.18579 0.19225 0.19370 0.19516 0.19895 0.20613 0.20764 0.21214 0.21421 0.22347 0.22801 0.23163 0.23389 0.24163 0.24932 0.25289 0.26470 0.26743 0.27965 0.29236 0.29938 0.30184 0.30794 0.31887 0.31924 0.32425 0.33420 0.34136 0.34923 0.35296 0.35712 0.36603 0.36950 0.36981 0.37468 0.38518 0.38780 0.39033 0.40058 0.40708 0.40842 0.42268 0.43308 0.43752 0.43860 0.44463 0.45248 0.45523 0.46060 0.47214 0.47672 0.48663 0.49118 0.49793 0.50529 0.52011 0.52546 0.54542 0.55470 0.55885 0.59444 0.61328 0.64772 0.66690 0.67381 0.69041 0.69569 0.73131 0.77885 0.78486 0.81226 0.81681 0.84432 0.84683 0.87064 0.90493 0.91440 0.92203 0.92403 0.93174 0.94543 0.94969 0.96424 0.96900 0.97605 0.98933 1.00506 1.00948 1.02185 1.04813 1.05573 1.07231 1.08963 1.10763 1.10909 1.11643 1.12334 1.13909 1.14280 1.15105 1.16393 1.17440 1.19680 1.20374 1.22300 1.24382 1.24586 1.26618 1.34683 1.37171 1.37859 1.40655 1.44773 1.46208 1.49824 1.56662 1.77433 22.32245 22.48289 22.52199 22.55156 22.57633 22.58879 22.59793 22.60621 22.64231 22.65649 22.67595 22.67825 22.69451 22.72539 22.80247 31.50341 31.55338 41.54568 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 41 42 O N 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 H -0.285402 -0.082631 -0.699188 -0.362797 -0.370256 -0.390814 -0.386408 -0.398974 -0.361165 -0.250968 -0.229971 -0.570771 0.487482 -0.442201 -0.373708 -0.408593 -0.413040 0.482459 0.204764 0.172811 0.166490 0.212496 0.190313 0.204169 0.203557 0.190673 0.213007 0.188880 0.198886 0.213802 0.202190 0.185278 0.184755 0.198476 0.224300 0.197187 0.221007 0.265202 0.210183 0.209152 0.299292 0.300077 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 O N N C C C C C C C C C C C C C C C -0.285402 -0.082631 -0.099819 0.014777 0.008730 0.003667 0.007822 0.002913 0.051524 0.136501 0.153259 -0.149284 0.487482 -0.221194 -0.108506 -0.198410 -0.203888 0.482459 0.00000 7.38828179e-02 3.68466698e-01 -2.55879896e-01 2.29469453e+02 1.37711612e+01 1.89000183e+02 -1.39767828e+01 5.01458513e+00 1.22411661e+02 -12.6299 -4.7472 -0.0010 -0.0005 -0.0003 1.3325 10.1800 14.7004 31.8613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7337 12.6314 31.8253 41.6667 65.1524 93.2409 117.7328 122.6969 142.3607 184.5182 221.1258 234.1140 265.3485 293.6914 309.6915 316.7753 348.1845 359.4511 373.9497 384.7318 400.2359 410.7980 446.9481 455.4411 469.1086 493.1403 557.9912 564.7781 639.2909 712.7155 736.0957 751.9853 799.1842 811.7650 814.1997 822.5498 825.4496 829.1138 852.2379 857.5494 904.7881 933.9286 957.4694 960.3811 964.5579 978.6702 996.0894 1004.4706 1017.5292 1035.2319 1046.4779 1050.9808 1075.6260 1090.6352 1101.0690 1115.1254 1125.1624 1127.3120 1149.7923 1159.4293 1173.4349 1184.5902 1190.2508 1219.3407 1235.6777 1246.1328 1258.3155 1264.2375 1282.3358 1291.1086 1308.4564 1312.7398 1317.4720 1328.9101 1336.8257 1340.2273 1344.5004 1350.0757 1363.0500 1378.9272 1384.8112 1405.4976 1432.8347 1449.6645 1452.6314 1458.9791 1463.3140 1465.4468 1468.9012 1474.8161 1481.6366 1488.6309 1519.5240 1581.2341 1632.0584 1643.3077 2816.3573 2826.9281 2893.8858 2910.5863 2927.2125 2965.4262 2965.6571 2983.7890 2984.6770 2985.2000 2986.4075 3024.0680 3029.2507 3035.1778 3035.6812 3044.3031 3044.9126 3054.0119 3103.9482 3112.3610 3129.6807 3157.2561 3569.1471 3709.9555 3.0903 4.2692 3.8945 3.5555 3.6341 3.0262 2.6751 3.6335 3.8499 3.1958 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