Gaussian 09 GINC-KIMIK2028 CBGUSER 000213403 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 250.18739999999985 0 1 AuxInfo=1/0/N:18,8,9,20,19,15,16,17,14,12,13,4,5,11,10,6,7,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41OONCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s6;s3;s3;s2;s10;s6;s7;s10;s12;s13s15;s11;s11;s14;s17s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23196.inp" -scrdir="/scratch/" chk=000213403.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 000213403 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 16 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 5 6 7 10 4 8 9 5 21 22 23 24 7 12 13 25 26 27 28 29 30 11 14 17 18 15 31 16 32 19 33 16 34 35 20 36 37 38 39 20 40 41 1.457 1.3845 1.3982 1.3991 1.4963 1.4929 1.4935 1.5349 1.1231 1.1103 1.1005 1.1064 1.4119 1.3999 1.3977 1.1021 1.0995 1.1022 1.102 1.0998 1.102 1.4156 1.3951 1.3972 1.4903 1.3982 1.0885 1.3984 1.0893 1.3997 1.0871 1.3994 1.0897 1.0892 1.4019 1.0891 1.0953 1.1001 1.1104 1.3957 1.0889 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 8 3 3 3 5 5 21 1 1 1 4 4 23 1 1 7 2 2 6 3 3 3 25 25 26 3 3 3 28 28 29 2 2 11 10 10 17 6 6 15 7 7 16 10 10 19 12 12 16 13 13 15 11 11 20 11 11 11 37 37 38 14 14 20 17 17 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 10 8 9 9 5 21 22 21 22 22 4 23 24 23 24 24 7 12 12 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 11 14 14 17 18 18 15 31 31 16 32 32 19 33 33 16 34 34 15 35 35 20 36 36 37 38 39 38 39 39 20 40 40 19 41 41 115.4619 117.6457 111.0086 110.9657 110.3233 107.1419 114.2627 110.8647 109.6375 109.7015 105.2085 110.0552 109.7308 100.5026 112.6746 113.0892 110.1098 119.0528 121.0244 119.735 121.4321 117.416 120.8473 108.9525 115.0288 108.9102 108.5054 106.9071 108.238 108.6211 114.9827 109.4296 108.3522 107.1387 108.0384 113.5913 123.6395 122.691 117.3814 120.2316 122.3869 119.3076 119.6093 121.0795 118.8968 119.6211 121.4773 118.3263 120.931 120.7406 120.6829 119.5196 119.7975 120.5202 119.5638 119.9158 120.8367 119.6088 119.5537 112.8495 110.9172 110.2499 107.899 107.9815 106.7002 120.3682 119.4708 120.161 120.3888 119.5796 120.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 10 10 7 7 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 21 21 21 22 22 22 1 1 12 12 1 1 7 7 2 2 6 6 2 2 14 14 2 2 11 11 10 10 18 18 10 10 10 17 17 17 6 6 31 31 7 7 32 32 10 10 33 33 12 12 34 34 11 11 36 36 14 14 40 40 1 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 5 5 5 6 6 7 7 10 10 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 4 23 24 7 12 6 13 11 14 5 21 22 5 21 22 25 26 27 25 26 27 28 29 30 28 29 30 1 23 24 1 23 24 1 23 24 2 13 2 13 15 31 15 31 16 32 16 32 17 18 17 18 19 33 19 33 20 36 20 36 37 38 39 37 38 39 16 34 16 34 15 35 15 35 20 40 20 40 13 35 13 35 19 41 19 41 17 41 17 41 -66.5639 57.9712 173.9462 107.3317 -77.6614 73.8196 -112.4692 -160.649 22.4952 -147.1245 91.2214 -27.4473 89.8112 -31.8429 -150.5116 61.7503 -60.3029 178.0248 -174.8162 63.1305 -58.5417 -171.6467 66.783 -54.9931 64.8949 -56.6753 -178.4514 -160.0929 77.0861 -48.5883 -35.5767 -158.3978 75.9278 79.4867 -43.3343 -169.0087 -12.5599 173.9433 172.3675 -1.1293 -174.4281 4.8865 0.5451 179.8597 -172.5513 6.6645 1.1987 -179.5855 -175.8581 4.2632 1.0314 -178.8472 175.9262 -4.5988 -0.6496 178.8254 -0.6395 179.6764 179.2364 -0.4478 162.1718 -76.6237 41.3398 -17.7006 103.5039 -138.5326 -0.0611 179.8069 -179.3654 0.5027 -0.7049 179.4641 -179.9055 0.2635 -0.1362 179.8702 -179.6122 0.3942 0.1424 179.9728 -179.7253 0.1051 -0.1009 -179.8246 179.5834 -0.1403 0.5057 -179.7719 -179.5008 0.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11987 LenP2D= 38244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.94D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00108 0.00310 0.00401 0.00467 0.00569 0.01054 0.01553 0.01774 0.01869 0.01960 0.02000 0.02068 0.02087 0.02090 0.02101 0.02102 0.02108 0.02109 0.02116 0.02118 0.02127 0.02130 0.02178 0.02372 0.02662 0.03019 0.03194 0.04654 0.05069 0.05560 0.05936 0.06822 0.07026 0.07157 0.07231 0.07299 0.07373 0.08954 0.11582 0.12551 0.13876 0.15435 0.15767 0.15934 0.15971 0.15989 0.15995 0.16000 0.16000 0.16009 0.16020 0.16031 0.16047 0.16066 0.16109 0.16173 0.16301 0.16394 0.18104 0.18661 0.20427 0.21443 0.22000 0.22010 0.22429 0.22578 0.24245 0.24524 0.24853 0.25242 0.26101 0.27584 0.28512 0.29318 0.31274 0.31382 0.32540 0.32609 0.32714 0.33109 0.33266 0.33449 0.33462 0.33500 0.33511 0.33697 0.33730 0.33794 0.34218 0.34288 0.34631 0.34861 0.34882 0.34909 0.34945 0.34963 0.34997 0.35134 0.35350 0.37287 0.39381 0.41855 0.42055 0.42562 0.42895 0.44663 0.45274 0.45769 0.45795 0.46030 0.46156 0.46521 0.48445 0.50695 0.52594 0.56487 RFO step: Lambda=-3.61586813D-08. 1 2 3 0.00153936 0.00000151 0.00000000 0.00000047 0.00000002 0.00000002 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 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 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 2.79026 2.64118 2.67433 2.68736 2.79871 2.79334 2.79466 2.91637 2.11267 2.08799 2.08995 2.08159 2.69728 2.67715 2.65703 2.08684 2.11524 2.08801 2.08700 2.11564 2.08490 2.68544 2.66568 2.67333 2.86182 2.67338 2.06784 2.67340 2.06829 2.66990 2.06889 2.66745 2.07011 2.06832 2.67466 2.07276 2.08531 2.08977 2.08857 2.66918 2.07066 2.06993 2.07794 2.09418 1.96766 1.97434 1.94824 1.93660 1.96815 1.89026 1.89830 1.90201 1.86630 1.94118 1.94415 1.80452 1.92970 1.94576 1.89485 2.01513 2.19307 2.07493 2.10706 2.06693 2.10463 1.91732 1.98098 1.91084 1.88633 1.88343 1.88221 1.91048 1.96951 1.93178 1.88710 1.87682 1.88533 2.00738 2.14307 2.13187 2.04602 2.10106 2.13610 2.09733 2.10318 2.08266 2.09958 2.06180 2.12180 2.08093 2.09713 2.10512 2.10560 2.07998 2.09759 2.08413 2.09479 2.10426 2.12441 2.06886 2.08991 1.93755 1.94178 1.93503 1.89301 1.89865 1.85525 2.09583 2.08633 2.10103 2.08730 2.09559 2.10030 -1.40916 0.75216 2.78389 3.10641 -0.04644 1.21294 -2.03057 -2.89828 0.28724 -2.72161 1.42705 -0.63471 1.33035 -0.80416 -2.86593 0.98115 -1.13276 3.04647 -3.05718 1.11210 -0.99185 -3.06470 1.11615 -0.99901 0.97717 -1.12516 3.04287 -3.13566 0.97801 -1.13161 -0.96104 -3.13055 1.04301 1.06766 -1.10184 3.07171 -0.09417 -3.13165 3.05787 0.02039 3.14090 0.00702 -0.01230 3.13701 -3.05322 0.08548 -0.01339 3.12530 -3.10039 0.04560 -0.00241 -3.13961 3.09872 -0.04065 0.00414 -3.13523 -0.00054 -3.13952 3.13656 -0.00242 3.08644 -1.08680 0.97392 -0.05052 2.05943 -2.16304 -0.00275 -3.13820 3.13122 -0.00423 -0.00189 3.14104 -3.14048 0.00245 -0.00289 3.14126 3.13647 -0.00256 0.00997 -3.13297 -3.13783 0.00242 0.00169 -3.14072 3.14065 -0.00177 0.00006 -3.14071 3.13907 -0.00170 0.00000 0.00003 0.00002 0.00002 0.00005 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00007 0.00003 0.00007 0.00007 0.00009 0.00007 -0.00004 0.00007 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00005 -0.00011 -0.00031 0.00001 -0.00010 0.00005 -0.00006 -0.00013 0.00002 0.00008 0.00005 0.00000 0.00004 0.00001 -0.00005 -0.00004 0.00005 0.00000 0.00002 -0.00002 -0.00011 0.00009 0.00003 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-0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00020 -0.00023 -0.00023 0.00028 0.00043 -0.00047 -0.00043 0.00054 0.00086 -0.00025 -0.00026 -0.00032 -0.00024 -0.00026 -0.00031 -0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00008 -0.00032 -0.00029 -0.00031 -0.00030 -0.00027 -0.00028 -0.00081 -0.00073 -0.00072 -0.00082 -0.00074 -0.00073 -0.00075 -0.00068 -0.00066 0.00030 0.00026 0.00016 0.00012 -0.00024 -0.00017 -0.00009 -0.00002 -0.00012 -0.00002 -0.00007 0.00003 0.00024 0.00024 -0.00008 -0.00008 -0.00027 -0.00022 0.00008 0.00012 0.00000 0.00004 0.00000 0.00004 -0.00059 -0.00058 -0.00064 -0.00058 -0.00057 -0.00063 0.00002 0.00000 -0.00005 -0.00007 0.00000 0.00004 -0.00011 -0.00007 0.00001 0.00000 -0.00004 -0.00005 0.00003 -0.00001 0.00004 0.00001 0.00008 0.00004 0.00004 -0.00001 -0.00009 -0.00004 -0.00007 -0.00003 -0.00005 0.00001 0.00005 0.00010 0.00018 0.00018 0.00014 -0.00004 0.00006 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00020 -0.00031 -0.00004 -0.00007 0.00003 -0.00008 -0.00014 0.00005 0.00003 0.00011 -0.00001 -0.00002 0.00009 -0.00004 -0.00005 0.00003 0.00006 -0.00004 -0.00002 -0.00012 0.00008 0.00006 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00006 -0.00007 0.00008 0.00003 -0.00003 0.00006 0.00006 -0.00013 0.00004 -0.00001 -0.00004 0.00005 -0.00003 0.00003 0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00012 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00013 -0.00005 0.00033 0.00044 -0.00111 -0.00095 0.00191 0.00237 -0.00132 -0.00135 -0.00135 -0.00092 -0.00095 -0.00095 0.00062 0.00067 0.00063 0.00023 0.00028 0.00025 -0.00133 -0.00128 -0.00136 -0.00080 -0.00075 -0.00083 -0.00052 -0.00046 -0.00044 -0.00056 -0.00050 -0.00048 -0.00038 -0.00032 -0.00031 0.00064 0.00047 0.00053 0.00037 -0.00043 -0.00047 -0.00032 -0.00035 -0.00033 -0.00021 -0.00018 -0.00006 0.00030 0.00041 -0.00016 -0.00005 -0.00029 -0.00025 0.00020 0.00024 0.00000 0.00005 -0.00012 -0.00007 0.00053 0.00060 0.00054 0.00064 0.00072 0.00066 0.00008 0.00005 0.00012 0.00008 -0.00006 -0.00007 -0.00019 -0.00019 -0.00007 -0.00004 -0.00011 -0.00008 0.00011 0.00012 0.00015 0.00016 0.00012 0.00004 0.00007 0.00000 -0.00008 -0.00001 -0.00012 -0.00004 2.79020 2.64119 2.67438 2.68746 2.79888 2.79352 2.79480 2.91633 2.11273 2.08798 2.08994 2.08158 2.69732 2.67716 2.65699 2.08684 2.11524 2.08798 2.08699 2.11563 2.08490 2.68541 2.66565 2.67333 2.86182 2.67337 2.06784 2.67339 2.06829 2.66988 2.06891 2.66745 2.07010 2.06832 2.67464 2.07277 2.08532 2.08973 2.08860 2.66921 2.07065 2.06993 2.07792 2.09398 1.96735 1.97430 1.94817 1.93663 1.96807 1.89012 1.89835 1.90204 1.86641 1.94117 1.94413 1.80461 1.92966 1.94571 1.89489 2.01518 2.19304 2.07491 2.10694 2.06701 2.10469 1.91730 1.98096 1.91084 1.88631 1.88346 1.88224 1.91042 1.96944 1.93186 1.88712 1.87678 1.88539 2.00744 2.14294 2.13191 2.04601 2.10102 2.13615 2.09729 2.10321 2.08266 2.09952 2.06183 2.12183 2.08091 2.09711 2.10517 2.10562 2.07995 2.09760 2.08417 2.09476 2.10425 2.12439 2.06888 2.08991 1.93757 1.94180 1.93491 1.89305 1.89868 1.85525 2.09582 2.08633 2.10104 2.08733 2.09556 2.10029 -1.40922 0.75202 2.78384 3.10674 -0.04600 1.21182 -2.03152 -2.89637 0.28961 -2.72294 1.42570 -0.63606 1.32944 -0.80511 -2.86688 0.98176 -1.13209 3.04711 -3.05694 1.11239 -0.99160 -3.06603 1.11488 -1.00037 0.97637 -1.12591 3.04203 -3.13618 0.97756 -1.13205 -0.96160 -3.13105 1.04253 1.06728 -1.10217 3.07141 -0.09354 -3.13117 3.05840 0.02076 3.14047 0.00656 -0.01262 3.13666 -3.05354 0.08527 -0.01357 3.12524 -3.10009 0.04601 -0.00257 -3.13965 3.09843 -0.04091 0.00434 -3.13499 -0.00054 -3.13947 3.13644 -0.00249 3.08696 -1.08620 0.97446 -0.04988 2.06015 -2.16238 -0.00267 -3.13815 3.13134 -0.00415 -0.00195 3.14097 -3.14067 0.00226 -0.00296 3.14122 3.13636 -0.00264 0.01008 -3.13285 -3.13768 0.00257 0.00181 -3.14068 3.14072 -0.00177 -0.00003 -3.14072 3.13895 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.005128 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.648185e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 5 6 7 10 4 8 9 5 21 22 23 24 7 12 13 25 26 27 28 29 30 11 14 17 18 15 31 16 32 19 33 16 34 35 20 36 37 38 39 20 40 41 1.4765 1.3977 1.4152 1.4221 1.481 1.4782 1.4789 1.5433 1.118 1.1049 1.106 1.1015 1.4273 1.4167 1.406 1.1043 1.1193 1.1049 1.1044 1.1195 1.1033 1.4211 1.4106 1.4147 1.5144 1.4147 1.0943 1.4147 1.0945 1.4129 1.0948 1.4116 1.0955 1.0945 1.4154 1.0969 1.1035 1.1059 1.1052 1.4125 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 4 4 8 3 3 3 5 5 21 1 1 1 4 4 23 1 1 7 2 2 6 3 3 3 25 25 26 3 3 3 28 28 29 2 2 11 10 10 17 6 6 15 7 7 16 10 10 19 12 12 16 13 13 15 11 11 20 11 11 11 37 37 38 14 14 20 17 17 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 10 8 9 9 5 21 22 21 22 22 4 23 24 23 24 24 7 12 12 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 11 14 14 17 18 18 15 31 31 16 32 32 19 33 33 16 34 34 15 35 35 20 36 36 37 38 39 38 39 39 20 40 40 19 41 41 119.0572 119.9877 112.7388 113.1215 111.6257 110.9592 112.7667 108.3037 108.7647 108.977 106.9309 111.2216 111.3916 103.3912 110.5639 111.4837 108.5671 115.4584 125.6539 118.8847 120.7258 118.4262 120.5866 109.8546 113.5016 109.4828 108.0785 107.9129 107.8427 109.4622 112.8448 110.6826 108.1226 107.5338 108.0215 115.0143 122.7889 122.147 117.2284 120.3817 122.3894 120.1679 120.5032 119.3274 120.2971 118.1326 121.5701 119.2286 120.157 120.6143 120.6419 119.174 120.1832 119.4119 120.0226 120.5654 121.72 118.537 119.7428 111.0135 111.2556 110.8689 108.4613 108.7844 106.2979 120.082 119.5379 120.38 119.5936 120.0683 120.3381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 10 10 7 7 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 21 21 21 22 22 22 1 1 12 12 1 1 7 7 2 2 6 6 2 2 14 14 2 2 11 11 10 10 18 18 10 10 10 17 17 17 6 6 31 31 7 7 32 32 10 10 33 33 12 12 34 34 11 11 36 36 14 14 40 1 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 5 5 5 6 6 7 7 10 10 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 4 23 24 7 12 6 13 11 14 5 21 22 5 21 22 25 26 27 25 26 27 28 29 30 28 29 30 1 23 24 1 23 24 1 23 24 2 13 2 13 15 31 15 31 16 32 16 32 17 18 17 18 19 33 19 33 20 36 20 36 37 38 39 37 38 39 16 34 16 34 15 35 15 35 20 40 20 40 13 35 13 35 19 41 19 41 17 41 17 -80.7389 43.0954 159.5054 177.9839 -2.661 69.4961 -116.3432 -166.0595 16.4574 -155.9369 81.7642 -36.3663 76.2237 -46.0753 -164.2057 56.2156 -64.9022 174.5502 -175.1634 63.7188 -56.8288 -175.5946 63.9509 -57.239 55.9877 -64.4668 174.3433 -179.6603 56.036 -64.8367 -55.0636 -179.3672 59.7601 61.1726 -63.131 175.9963 -5.3957 -179.4301 175.2028 1.1684 179.9605 0.4024 -0.7046 179.7374 -174.9364 4.8974 -0.7672 179.0666 -177.6393 2.6128 -0.1382 -179.8861 177.5434 -2.3293 0.2373 -179.6354 -0.0308 -179.8813 179.7117 -0.1388 176.8398 -62.2691 55.8012 -2.8948 117.9964 -123.9333 -0.1574 -179.8054 179.4058 -0.2422 -0.1081 179.9685 -179.9361 0.1405 -0.1655 179.9811 179.7066 -0.1467 0.5712 -179.5058 -179.7844 0.1386 0.097 -179.9502 179.9457 -0.1014 0.0032 -179.9495 179.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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7.916663 2.435635 2.856806 5.753410 5.189864 1.412851 6.423798 6.190668 2.443953 4.371005 0.000000 5.021363 4.229414 8.288292 7.232322 5.970206 5.551231 5.131205 9.632168 8.264833 2.809649 2.471843 6.782282 6.085293 2.447811 7.523905 7.230893 1.415370 3.871077 1.412471 0.000000 2.699466 4.762333 2.173646 1.117977 2.177523 3.566799 4.554642 2.948535 2.681255 5.257447 5.685079 4.086664 5.690565 5.842380 5.332755 6.027115 6.600535 5.633673 6.740233 7.085170 0.000000 2.745650 4.899300 2.107620 1.104914 2.170612 2.969397 4.177773 2.532353 3.390871 5.622587 6.420174 2.855724 5.017183 5.999078 3.995276 4.949107 7.431131 6.539396 7.080911 7.734229 1.786106 0.000000 2.143488 4.791543 2.728343 2.191774 1.105956 2.694967 4.070200 3.942718 3.534476 4.941459 5.895223 2.702984 5.073718 4.732379 4.065838 5.080169 6.538993 6.577985 5.536491 6.393530 3.104076 2.536713 0.000000 2.036396 4.598544 2.809040 2.200059 1.101532 3.302113 4.409352 4.247836 2.899041 4.468334 5.032494 3.956918 5.697221 4.484461 5.360197 6.100437 5.529638 5.626993 5.051312 5.548102 2.529318 3.097862 1.792297 0.000000 4.932756 7.194384 2.124451 2.692708 3.942287 5.140635 6.394074 1.104306 3.400904 7.896491 8.664377 4.624666 7.066262 8.175007 5.530408 6.697146 9.608196 8.739329 9.179057 9.852552 3.336419 2.299605 3.940804 4.642718 0.000000 5.273420 7.437726 2.181171 2.822217 4.308890 5.809812 6.949204 1.119334 2.791545 8.072810 8.565015 5.696905 7.811342 8.555425 6.734904 7.723036 9.474080 8.423418 9.468796 9.899989 2.884749 2.885238 4.698503 4.717662 1.799879 0.000000 5.828282 8.326185 2.120220 3.411126 4.561569 6.364087 7.681582 1.104927 2.669889 8.814514 9.436465 6.017395 8.526928 9.029635 7.078115 8.267705 10.209305 9.544276 9.842800 10.406522 3.928039 3.566549 4.576340 4.897715 1.786319 1.797689 0.000000 5.437437 8.054286 2.120163 3.415377 4.052980 6.416684 7.706900 2.662989 1.104395 8.168392 8.571719 6.487688 8.829972 8.293055 7.799804 8.878543 9.062047 8.812032 8.806265 9.179735 3.731276 4.210817 4.241920 3.810969 3.656652 3.101831 2.407817 0.000000 4.767123 7.077192 2.173942 2.812628 3.682678 5.852348 6.958758 2.788133 1.119548 7.259138 7.470311 6.222796 8.154728 7.661907 7.547225 8.420576 8.058638 7.469945 8.238204 8.428001 2.565916 3.711393 4.317270 3.410674 3.808574 2.669657 3.115779 1.800627 0.000000 4.087791 6.645530 2.134671 2.720668 2.811037 5.266274 6.461603 3.405954 1.103281 6.577579 6.924363 5.639783 7.705521 6.672576 7.039536 7.963395 7.326140 7.285590 7.097099 7.414666 2.939593 3.769761 3.217183 2.229053 4.237422 3.820031 3.660093 1.780752 1.798577 0.000000 2.793468 4.648991 3.767129 2.991134 2.643534 2.185897 3.448399 4.375527 5.038677 5.285874 6.481689 1.094255 3.921511 5.184085 2.171450 3.439691 7.403507 7.024451 6.321859 7.348085 3.876105 2.428480 2.131005 3.686367 3.825765 5.073972 5.140307 5.712782 5.693787 5.059169 0.000000 4.539292 2.612445 7.855918 6.456411 5.876822 3.439037 2.150830 8.522012 8.804861 3.622671 4.689528 3.921455 1.094490 4.042370 3.444134 2.195582 5.836516 4.986321 5.347300 6.124653 6.518529 5.993672 6.086078 6.557194 8.073329 8.726553 9.537083 9.790000 9.010350 8.603106 5.015663 0.000000 3.202245 2.742400 6.779206 5.625270 4.306832 2.945783 2.608911 7.952105 7.342665 2.177182 3.464464 3.805463 3.296296 1.094810 4.296633 4.093156 3.914377 4.724411 2.184079 3.443609 5.890880 5.722364 4.333429 4.510342 7.820399 8.424998 8.773623 8.239869 7.781583 6.729058 4.502698 3.693566 0.000000 4.666528 5.324590 6.092788 5.260557 5.011522 3.440486 3.912690 6.373849 7.449784 6.220221 7.552028 2.170770 3.436459 6.101344 1.095454 2.178842 8.587427 8.040156 7.368688 8.522338 5.971460 4.429554 4.553547 6.045821 5.549705 6.959100 7.129073 8.096996 8.029001 7.534350 2.484654 4.358776 5.220843 0.000000 5.333778 4.599936 7.822883 6.657012 6.261057 3.940567 3.436643 8.222659 9.055171 5.619680 6.884388 3.448957 2.179175 5.681214 2.182137 1.094509 7.989813 7.263129 7.001691 8.054584 7.049157 5.900744 6.104962 7.187122 7.498848 8.595357 9.130483 9.880283 9.449529 9.025150 4.343697 2.535391 4.919252 2.518899 0.000000 5.711774 4.560185 8.759713 7.644508 6.705233 6.373323 5.823288 9.997329 8.589708 3.415056 2.164933 7.757502 6.830312 3.916491 8.535154 8.139507 1.096859 2.767895 3.437286 2.178703 7.178235 8.185011 7.414142 6.239990 10.320858 10.024399 10.832526 9.570568 8.464835 7.843263 8.364937 6.727613 5.011231 9.604459 8.967441 0.000000 5.392554 3.880763 8.254781 7.003982 6.493748 5.937849 5.264950 9.245293 8.222750 3.463614 2.170176 7.337136 6.211527 4.647057 8.041080 7.560652 2.673558 1.103501 4.888870 4.086152 6.297050 7.386690 7.399211 6.263183 9.518665 9.045150 10.192666 9.288132 7.876650 7.745410 8.015515 6.044726 5.605868 9.126928 8.358349 2.413531 0.000000 5.001532 2.782144 8.203857 6.801532 6.326353 5.124733 4.141374 9.078930 8.489402 2.885721 2.175001 6.434519 4.808978 4.220676 6.879049 6.187614 3.284903 1.105857 4.878038 4.507294 6.208185 6.921106 7.136897 6.395303 9.144739 8.919063 10.108237 9.589634 8.242541 8.126528 7.274715 4.475329 4.973267 7.959596 6.869055 3.515375 1.792621 0.000000 3.946577 2.728107 6.710140 5.388525 5.054448 4.462576 3.945883 7.606169 6.859460 2.836639 2.169667 5.817705 4.996588 4.182799 6.575320 6.236437 3.313305 1.105225 4.866633 4.523083 4.672546 5.675270 6.004460 5.017822 7.811006 7.400658 8.599975 7.955626 6.537442 6.525832 6.460729 5.046546 4.922888 7.633343 7.103907 3.569161 1.795743 1.769302 0.000000 4.946175 4.653551 8.153703 7.212439 5.741050 5.206083 4.988599 9.514887 8.327314 3.427932 3.952539 6.108393 5.744416 2.173304 6.731814 6.581035 3.440999 5.466685 1.095744 2.182013 7.400586 7.606020 5.777715 5.468939 9.594782 10.010303 10.206898 9.134285 8.764713 7.458289 6.592427 5.950072 2.510617 7.583071 7.341789 4.347822 5.966903 5.952293 5.940501 0.000000 5.978121 5.324380 9.054994 8.094715 6.802104 6.571731 6.207636 10.441774 8.909067 3.904986 3.458497 7.766259 7.142207 3.442335 8.525689 8.259411 2.180968 4.746799 2.181247 1.095360 7.953649 8.666278 7.183890 6.268002 10.719433 10.727674 11.158828 9.766875 9.079618 7.989061 8.275059 7.163603 4.352810 9.497595 9.065665 2.508344 4.769622 5.405888 5.434183 2.519892 0.000000 0.4097875 0.2052672 0.1588243 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11582 LenP2D= 36381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.29D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.064897127390 -864.161376869020 -0.096479741630 -864.329021406020 -0.167644536999 -863.857706860825 0.471314545194 -864.343210120714 -0.485503259889 -864.396108102247 -0.052897981533 -864.396581104109 -0.000473001862 -864.396661665936 -0.000080561827 -864.396665085855 -0.000003419918 -864.396789562026 -0.000124476172 -864.396789664703 -0.000000102676 -864.396790057692 -0.000000392989 -864.396790264665 -0.000000206974 -864.396790281269 -0.000000016604 -864.396790281719 -0.000000000450 -864.396790281830 -0.000000000111 -864.396790281859 -0.000000000030 -864.396790282 17 8.607917910602e+02 -5.151284103054e+03 1.856954739239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85761188e-02 4.89962261e-01 2.73463943e-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 8 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 1 1 1 1 0.000698804 -0.014092834 -0.005606233 0.000852321 0.004942521 0.001528400 -0.000408723 -0.005052627 0.019806336 -0.003265179 0.004723523 -0.004790413 -0.009269167 -0.008100442 -0.004136034 0.003263873 -0.005704432 0.000511420 0.006391369 0.003737802 0.005685226 -0.000147286 0.007281780 -0.014854160 0.003546133 0.009335269 -0.014066450 -0.011921811 -0.001708006 0.006760568 0.002078669 -0.001986714 -0.002698772 0.000469860 0.001969086 -0.002626685 0.001306663 -0.000611191 0.002921324 0.004891198 0.001100786 -0.002458663 0.008958559 0.007083330 -0.005362905 0.011647212 -0.001177309 0.005288716 -0.004957738 -0.003240663 -0.000203982 -0.000839513 0.011885894 0.005605523 0.005515343 -0.005592770 -0.006312909 -0.006855240 -0.009567230 -0.001598935 -0.000540082 0.010577215 -0.008987797 -0.003687691 0.002339326 -0.002072591 -0.001139046 0.006148030 -0.000346560 -0.002525825 0.009202986 0.004000621 0.001903687 0.000233653 0.000636001 -0.000720757 -0.006627739 0.008231744 -0.002336750 0.000862062 0.000367014 -0.001936929 0.001073339 0.000160736 0.000685636 -0.004127119 0.009464645 0.000243343 -0.001407082 -0.000780171 -0.001262844 0.001212008 -0.004313832 -0.000916294 -0.001305799 0.002993697 0.004541140 0.001139383 -0.001168815 0.003302277 0.001850031 -0.001618424 0.003947152 -0.000154008 0.001425834 -0.004684958 -0.000021945 0.001915883 -0.005286822 -0.002967477 -0.000374644 0.001592446 0.001485836 0.004526303 -0.002746051 -0.006947304 0.006987272 0.001961233 -0.002995481 -0.002823007 -0.002348213 -0.004795689 -0.001615282 0.019806336 0.005389043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.416192379500 -864.416209340870 -0.000016961371 -864.416209291191 0.000000049679 -864.416209398652 -0.000000107461 -864.416209407312 -0.000000008659 -864.416209408802 -0.000000001490 -864.416209408840 -0.000000000038 -864.416209408847 -0.000000000007 -864.416209409 8 8.600083024931e+02 -5.010216071970e+03 1.786884223433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793377 -18.790934 -13.998279 -9.969734 -9.961833 -9.953472 -9.953393 -9.926208 -9.916047 -9.915776 -9.910812 -9.910165 -9.908457 -9.905357 -9.904412 -9.896641 -9.894733 -9.894180 -9.891463 -9.879033 -0.979929 -0.961987 -0.842323 -0.780768 -0.764166 -0.702295 -0.693592 -0.682356 -0.667225 -0.651287 -0.641783 -0.608337 -0.601200 -0.568932 -0.547799 -0.530639 -0.526113 -0.515286 -0.486444 -0.468625 -0.443241 -0.432306 -0.427898 -0.424828 -0.415025 -0.413078 -0.402567 -0.395270 -0.381916 -0.378606 -0.368757 -0.363970 -0.357134 -0.350471 -0.349501 -0.339967 -0.335572 -0.333522 -0.331118 -0.328377 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1.973373 1.819878 1.890731 1.950839 1.873803 1.946489 1.988709 2.120685 1.986454 1.970873 1.990724 1.959242 1.903786 1.988533 1.840917 1.846560 2.128678 2.250791 3.001877 2.095726 2.355884 2.520510 2.485312 2.258033 2.099794 2.243072 2.078152 2.876285 2.592482 2.465034 2.301916 2.456644 2.412220 2.786192 2.653761 2.816475 3.064020 2.955324 2.958727 2.944665 2.952703 2.887860 2.916022 2.946309 2.919634 2.747365 2.915716 2.882119 2.693729 2.778824 2.890275 2.783011 2.607998 2.788265 2.657265 2.786056 2.587568 2.585208 2.698919 2.684155 2.635022 2.725585 2.784036 2.701944 2.717708 2.836138 2.773852 2.838791 2.756845 2.742258 2.911101 3.117935 3.145882 3.426625 3.174376 3.012212 5.433131 5.511505 57.407473 57.408337 57.398134 57.402776 57.408916 57.397543 57.406123 57.397172 57.405514 57.387978 57.395477 57.394264 57.396874 57.395446 57.396328 57.382613 57.383516 80.072140 105.840598 105.839401 8.600083024931D+02 PT12122.300S 2017-11-17T04:39:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H H H -0.272325 -0.312739 -0.104802 -0.337369 -0.332692 0.245194 0.212731 -0.634534 -0.637194 0.230714 0.318149 -0.360127 -0.368126 -0.344692 -0.218020 -0.223108 -0.395919 -0.802871 -0.235515 -0.248288 0.223767 0.221584 0.213506 0.226620 0.231878 0.200932 0.223323 0.230534 0.206337 0.228653 0.249957 0.264302 0.260514 0.230580 0.232996 0.236872 0.217306 0.240842 0.226371 0.228091 0.226571 0.00000 -9.95347 -9.95339 -9.92621 -9.91605 -9.91578 -9.91081 -9.91016 -9.90846 -9.90536 -9.90441 -9.89664 -9.89473 -9.89418 -9.89146 -9.87903 -0.97993 -0.96199 -0.84232 -0.78077 -0.76417 -0.70230 -0.69359 -0.68236 -0.66723 -0.65129 -0.64178 -0.60834 -0.60120 -0.56893 -0.54780 -0.53064 -0.52611 -0.51529 -0.48644 -0.46862 -0.44324 -0.43231 -0.42790 -0.42483 -0.41502 -0.41308 -0.40257 -0.39527 -0.38192 -0.37861 -0.36876 -0.36397 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79338 -18.79093 -13.99828 -9.96973 -9.96183 -9.95347 -9.95339 -9.92621 -9.91605 -9.91578 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13232 0.85936 0.94297 0.91093 1.01061 1.18389 1.23759 0.20312 0.37416 0.40282 1.13225 0.85942 0.93619 0.91959 1.19899 1.08480 1.16773 0.35040 0.28332 0.37866 1.15938 0.83098 0.83106 0.72448 0.94469 0.89061 1.17559 0.09792 0.05893 0.38102 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0.000008725 -0.000001687 -0.000001549 -0.000001886 0.000003134 -0.000003830 0.000001125 -0.000003397 -0.000003472 0.000000297 0.000000248 0.000002733 0.000006254 0.000003850 0.000003730 -0.000000409 -0.000000729 0.000006203 -0.000002855 0.000002552 0.000010519 -0.000001204 -0.000001589 -0.000002018 -0.000003155 -0.000004464 -0.000002155 -0.000009275 0.000006929 -0.000007384 -0.000000745 0.000007182 -0.000007908 0.000005328 0.000002632 0.000002557 0.000001985 0.000002198 -0.000000367 250.18739999999985 AuxInfo=1/0/N:18,8,9,20,19,15,16,17,14,12,13,4,5,11,10,6,7,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41OONCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s6;s3;s3;s2;s10;s6;s7;s10;s12;s13s15;s11;s11;s14;s17s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000213403 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:18,8,9,20,19,15,16,17,14,12,13,4,5,11,10,6,7,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41OONCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s6;s3;s3;s2;s10;s6;s7;s10;s12;s13s15;s11;s11;s14;s17s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28715.inp" -scrdir="/scratch/" chk=000213403-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 000213403 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 16 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000126 0.000041 0.098168 0.027029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.371813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.9073485139 242 564 242 73 73 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 41 41 41 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 0 250.18739999999985 AuxInfo=1/0/N:18,8,9,20,19,15,16,17,14,12,13,4,5,11,10,6,7,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41OONCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s6;s3;s3;s2;s10;s6;s7;s10;s12;s13s15;s11;s11;s14;s17s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754039 0.000000 3.796513 6.385933 0.000000 2.492298 4.944727 1.481011 0.000000 1.476539 4.227110 2.492035 1.543277 0.000000 1.397653 2.470666 4.538423 3.219048 2.477539 0.000000 2.388679 1.415194 5.854383 4.452262 3.754361 1.427339 0.000000 4.921669 7.314056 1.478173 2.463893 3.782380 5.419126 6.687742 0.000000 4.440413 6.995787 1.478869 2.469933 3.134494 5.477206 6.713569 2.446084 0.000000 3.037206 1.422088 6.752251 5.421429 4.405525 3.180612 2.457009 7.879757 7.134549 0.000000 3.947532 2.398087 7.367894 6.077349 5.189843 4.376336 3.698572 8.507793 7.519785 1.421071 0.000000 2.503742 3.749918 4.499579 3.431848 2.944406 1.416689 2.449050 5.149896 5.694554 4.512013 5.768823 0.000000 3.693173 2.423661 6.869947 5.512242 4.935649 2.461018 1.406038 7.535725 7.878096 3.494480 4.719985 2.827387 0.000000 3.298018 2.486940 6.957802 5.765554 4.476648 3.377356 2.914116 8.185781 7.346303 1.410616 2.478414 4.496471 3.803212 0.000000 3.771047 4.229371 5.770603 4.736481 4.357750 2.454119 2.817264 6.224666 7.040559 5.145113 6.466838 1.414691 2.440327 5.110038 0.000000 4.239753 3.724601 6.841858 5.637314 5.186462 2.846076 2.446487 7.340864 8.027723 4.743937 6.036842 2.455478 1.414705 4.832258 1.411554 0.000000 4.841821 3.689107 8.106437 6.949351 5.906981 5.417196 4.868085 9.361367 8.071464 2.420813 1.414664 6.774641 5.877346 2.819633 7.527724 7.151349 0.000000 4.499037 2.789004 7.586825 6.255538 5.714593 4.909962 4.173907 8.561324 7.724211 2.547500 1.514411 6.296602 5.113976 3.857890 6.952660 6.457998 2.567087 0.000000 4.346227 3.759692 7.745334 6.687845 5.308046 4.668698 4.321752 9.077307 7.916663 2.435635 2.856806 5.753411 5.189864 1.412852 6.423799 6.190668 2.443953 4.371006 0.000000 5.021364 4.229414 8.288291 7.232322 5.970206 5.551231 5.131205 9.632168 8.264833 2.809649 2.471843 6.782282 6.085293 2.447811 7.523905 7.230893 1.415370 3.871078 1.412471 0.000000 2.699467 4.762332 2.173646 1.117977 2.177523 3.566799 4.554642 2.948535 2.681255 5.257448 5.685079 4.086664 5.690565 5.842380 5.332755 6.027116 6.600535 5.633673 6.740234 7.085171 0.000000 2.745650 4.899299 2.107620 1.104915 2.170611 2.969396 4.177772 2.532353 3.390871 5.622587 6.420174 2.855724 5.017183 5.999077 3.995275 4.949107 7.431131 6.539396 7.080911 7.734228 1.786106 0.000000 2.143488 4.791542 2.728343 2.191774 1.105955 2.694966 4.070200 3.942718 3.534476 4.941459 5.895222 2.702984 5.073718 4.732378 4.065838 5.080170 6.538993 6.577985 5.536491 6.393529 3.104076 2.536713 0.000000 2.036396 4.598543 2.809040 2.200059 1.101532 3.302112 4.409351 4.247836 2.899042 4.468333 5.032493 3.956918 5.697220 4.484460 5.360196 6.100437 5.529638 5.626993 5.051312 5.548102 2.529318 3.097862 1.792296 0.000000 4.932755 7.194384 2.124452 2.692708 3.942287 5.140635 6.394074 1.104306 3.400904 7.896491 8.664377 4.624666 7.066262 8.175007 5.530408 6.697146 9.608197 8.739329 9.179058 9.852552 3.336419 2.299605 3.940805 4.642719 0.000000 5.273420 7.437725 2.181171 2.822216 4.308889 5.809811 6.949204 1.119333 2.791544 8.072810 8.565014 5.696905 7.811341 8.555425 6.734904 7.723036 9.474080 8.423418 9.468797 9.899989 2.884748 2.885238 4.698502 4.717662 1.799879 0.000000 5.828282 8.326184 2.120221 3.411126 4.561570 6.364087 7.681583 1.104927 2.669888 8.814515 9.436465 6.017395 8.526928 9.029635 7.078115 8.267706 10.209305 9.544276 9.842800 10.406523 3.928039 3.566550 4.576340 4.897716 1.786319 1.797689 0.000000 5.437437 8.054286 2.120164 3.415377 4.052980 6.416684 7.706900 2.662989 1.104395 8.168393 8.571719 6.487688 8.829972 8.293055 7.799804 8.878543 9.062048 8.812032 8.806266 9.179736 3.731275 4.210818 4.241920 3.810970 3.656652 3.101830 2.407817 0.000000 4.767123 7.077191 2.173943 2.812628 3.682679 5.852348 6.958758 2.788134 1.119549 7.259138 7.470310 6.222796 8.154728 7.661906 7.547225 8.420577 8.058638 7.469944 8.238205 8.428001 2.565915 3.711393 4.317270 3.410675 3.808574 2.669657 3.115779 1.800628 0.000000 4.087791 6.645529 2.134671 2.720668 2.811037 5.266273 6.461603 3.405954 1.103281 6.577579 6.924363 5.639783 7.705521 6.672575 7.039536 7.963395 7.326140 7.285590 7.097100 7.414667 2.939593 3.769761 3.217183 2.229054 4.237422 3.820030 3.660093 1.780753 1.798577 0.000000 2.793467 4.648989 3.767129 2.991134 2.643533 2.185896 3.448399 4.375528 5.038677 5.285874 6.481688 1.094254 3.921511 5.184084 2.171450 3.439691 7.403507 7.024450 6.321859 7.348085 3.876105 2.428479 2.131005 3.686366 3.825766 5.073972 5.140308 5.712782 5.693787 5.059168 0.000000 4.539292 2.612446 7.855918 6.456411 5.876822 3.439037 2.150831 8.522012 8.804861 3.622671 4.689528 3.921456 1.094490 4.042371 3.444134 2.195582 5.836517 4.986321 5.347300 6.124653 6.518530 5.993672 6.086079 6.557193 8.073329 8.726552 9.537083 9.790000 9.010350 8.603106 5.015663 0.000000 3.202245 2.742400 6.779205 5.625270 4.306832 2.945783 2.608911 7.952105 7.342664 2.177183 3.464464 3.805463 3.296296 1.094810 4.296633 4.093156 3.914377 4.724411 2.184079 3.443609 5.890879 5.722363 4.333428 4.510341 7.820399 8.424997 8.773623 8.239868 7.781582 6.729057 4.502697 3.693566 0.000000 4.666528 5.324590 6.092788 5.260558 5.011522 3.440487 3.912691 6.373850 7.449784 6.220221 7.552027 2.170770 3.436459 6.101344 1.095454 2.178842 8.587427 8.040156 7.368688 8.522338 5.971460 4.429554 4.553547 6.045822 5.549706 6.959100 7.129074 8.096996 8.029002 7.534350 2.484655 4.358776 5.220843 0.000000 5.333778 4.599937 7.822883 6.657013 6.261057 3.940567 3.436644 8.222660 9.055171 5.619681 6.884388 3.448958 2.179175 5.681214 2.182138 1.094509 7.989813 7.263129 7.001692 8.054584 7.049157 5.900744 6.104962 7.187122 7.498848 8.595357 9.130483 9.880283 9.449529 9.025151 4.343697 2.535390 4.919253 2.518899 0.000000 5.711774 4.560185 8.759712 7.644507 6.705233 6.373323 5.823287 9.997329 8.589707 3.415055 2.164933 7.757502 6.830311 3.916491 8.535153 8.139507 1.096858 2.767895 3.437285 2.178703 7.178235 8.185010 7.414141 6.239989 10.320858 10.024398 10.832526 9.570568 8.464834 7.843262 8.364936 6.727613 5.011231 9.604458 8.967441 0.000000 5.392555 3.880763 8.254781 7.003982 6.493749 5.937849 5.264950 9.245293 8.222750 3.463613 2.170177 7.337136 6.211526 4.647057 8.041080 7.560652 2.673559 1.103501 4.888870 4.086153 6.297050 7.386689 7.399210 6.263183 9.518665 9.045150 10.192667 9.288133 7.876649 7.745410 8.015514 6.044726 5.605868 9.126928 8.358349 2.413531 0.000000 5.001533 2.782145 8.203856 6.801532 6.326353 5.124734 4.141374 9.078930 8.489403 2.885721 2.175001 6.434519 4.808978 4.220676 6.879050 6.187615 3.284904 1.105856 4.878039 4.507295 6.208186 6.921106 7.136897 6.395303 9.144739 8.919063 10.108237 9.589635 8.242541 8.126528 7.274714 4.475329 4.973267 7.959597 6.869055 3.515374 1.792621 0.000000 3.946578 2.728107 6.710140 5.388525 5.054449 4.462576 3.945883 7.606169 6.859460 2.836640 2.169668 5.817705 4.996588 4.182800 6.575320 6.236437 3.313306 1.105226 4.866634 4.523084 4.672546 5.675270 6.004460 5.017822 7.811006 7.400658 8.599975 7.955626 6.537442 6.525832 6.460728 5.046547 4.922888 7.633343 7.103907 3.569162 1.795743 1.769302 0.000000 4.946176 4.653551 8.153703 7.212439 5.741050 5.206083 4.988598 9.514887 8.327314 3.427932 3.952539 6.108393 5.744415 2.173304 6.731813 6.581035 3.440999 5.466685 1.095744 2.182012 7.400586 7.606019 5.777715 5.468939 9.594782 10.010302 10.206898 9.134285 8.764712 7.458289 6.592427 5.950073 2.510617 7.583071 7.341789 4.347822 5.966903 5.952293 5.940502 0.000000 5.978121 5.324379 9.054993 8.094715 6.802104 6.571731 6.207635 10.441774 8.909067 3.904985 3.458496 7.766258 7.142206 3.442335 8.525688 8.259410 2.180967 4.746799 2.181246 1.095359 7.953648 8.666277 7.183889 6.268001 10.719433 10.727673 11.158828 9.766874 9.079617 7.989061 8.275058 7.163602 4.352809 9.497595 9.065664 2.508344 4.769622 5.405887 5.434183 2.519892 0.000000 C17H21NO2 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 0 250.18739999999985 AuxInfo=1/0/N:18,8,9,20,19,15,16,17,14,12,13,4,5,11,10,6,7,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41OONCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s6;s3;s3;s2;s10;s6;s7;s10;s12;s13s15;s11;s11;s14;s17s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4097875 0.2052672 0.1588243 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= 13203 NPrTT= 66913 LenC2= 11582 LenP2D= 36381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.29D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.093980977347 -864.179419517378 -0.085438540031 -864.339792591782 -0.160373074404 -863.774366385702 0.565426206080 -864.350588322644 -0.576221936941 -864.415591085707 -0.065002763063 -864.415949623175 -0.000358537468 -864.416056103731 -0.000106480556 -864.416062035004 -0.000005931273 -864.416140759363 -0.000078724359 -864.416140552220 0.000000207143 -864.416141144185 -0.000000591965 -864.416141219861 -0.000000075676 -864.416141238886 -0.000000019024 -864.416141240370 -0.000000001484 -864.416141240410 -0.000000000040 -864.416141240452 -0.000000000043 -864.416141240 17 8.600087241185e+02 -5.010216675955e+03 1.786884462083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469291. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.73D+02 8.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 8.90D+01 2.06D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.99D-01 5.82D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.30D-04 9.08D-04. 70 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.80D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.76D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 7.20D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.626 -25.846 225.063 5.374 1.004 161.689 320.962 -59.541 407.629 26.021 -0.710 309.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3537.300S 2017-11-17T04:54:37.000+01:00 -18.79336 -18.79094 -13.99827 -9.96974 -9.96183 -9.95347 -9.95339 -9.92621 -9.91604 -9.91577 -9.91081 -9.91016 -9.90846 -9.90536 -9.90440 -9.89663 -9.89472 -9.89417 -9.89146 -9.87903 -0.97993 -0.96199 -0.84232 -0.78076 -0.76416 -0.70229 -0.69359 -0.68236 -0.66723 -0.65129 -0.64178 -0.60834 -0.60120 -0.56893 -0.54780 -0.53064 -0.52611 -0.51529 -0.48644 -0.46862 -0.44324 -0.43230 -0.42789 -0.42483 -0.41502 -0.41308 -0.40256 -0.39527 -0.38192 -0.37861 -0.36876 -0.36397 -0.35713 -0.35047 -0.34950 -0.33997 -0.33557 -0.33352 -0.33112 -0.32838 -0.31635 -0.31441 -0.31014 -0.29943 -0.28724 -0.27917 -0.27621 -0.27251 -0.22283 -0.20978 -0.19507 -0.18291 -0.16839 -0.04030 -0.03075 -0.02300 -0.01566 0.03035 0.06764 0.08219 0.09204 0.09229 0.10071 0.10178 0.11047 0.11445 0.12005 0.12408 0.13067 0.13332 0.13568 0.14123 0.14451 0.14875 0.14946 0.15306 0.15467 0.16208 0.17283 0.17585 0.18375 0.18732 0.19101 0.19313 0.19666 0.20062 0.20524 0.20588 0.22349 0.23328 0.23734 0.24616 0.24832 0.25743 0.26057 0.26377 0.26902 0.27377 0.27573 0.28783 0.29322 0.29647 0.30385 0.30728 0.31824 0.33045 0.33582 0.33972 0.34082 0.34393 0.35840 0.36075 0.36599 0.36916 0.37199 0.37465 0.38054 0.38372 0.38943 0.39336 0.39946 0.40062 0.40944 0.41318 0.42005 0.42294 0.42686 0.43137 0.43911 0.44515 0.45326 0.46208 0.46914 0.47582 0.49326 0.51370 0.52054 0.52514 0.54748 0.54939 0.55977 0.59521 0.61114 0.62050 0.62287 0.63638 0.63756 0.64681 0.65952 0.67348 0.67916 0.70725 0.72991 0.75121 0.76257 0.77657 0.80129 0.83110 0.85614 0.88402 0.89591 0.90944 0.91392 0.92519 0.93116 0.94142 0.95083 0.95662 0.96479 0.97469 0.99171 0.99661 1.02542 1.03054 1.03532 1.05323 1.06205 1.07689 1.08100 1.10106 1.11879 1.12295 1.12986 1.14559 1.15434 1.16772 1.20452 1.21136 1.21750 1.22749 1.25290 1.26642 1.28744 1.29723 1.33014 1.38085 1.39256 1.47129 1.47684 1.49701 1.82632 1.83825 22.28427 22.31723 22.48990 22.53137 22.54575 22.55222 22.58069 22.58787 22.59132 22.62589 22.64260 22.65312 22.66643 22.66911 22.70844 22.77264 22.79579 31.51273 41.57556 41.59796 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 O 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 H H H H -0.257788 -0.311272 -0.094654 -0.358234 -0.327826 0.280366 0.160428 -0.614299 -0.612768 0.237011 0.319398 -0.345376 -0.336943 -0.340332 -0.248075 -0.235981 -0.388907 -0.789743 -0.239544 -0.249621 0.207578 0.235702 0.212725 0.237367 0.226547 0.193256 0.223766 0.226491 0.193224 0.224223 0.244354 0.256786 0.250666 0.225632 0.229820 0.229023 0.210554 0.238274 0.242577 0.223160 0.222434 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.257788 -0.311272 -0.094654 0.085046 0.122267 0.280366 0.160428 0.029270 0.031170 0.237011 0.319398 -0.101022 -0.080157 -0.089666 -0.022443 -0.006161 -0.159885 -0.098337 -0.016384 -0.027187 0.00000 -1.11390323e+00 -1.33812321e-01 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