Gaussian 09 GINC-KIMIK2073 CBGUSER 000178229 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30285.inp" -scrdir="/scratch/" chk=000178229.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 3 3 13 5 7 10 6 22 23 8 24 25 9 12 9 26 27 28 29 11 13 14 16 14 30 15 31 17 18 17 32 19 20 33 21 34 21 35 36 1.2494 1.2494 1.4312 1.5188 1.4124 1.4298 1.5277 1.0858 1.0931 1.5189 1.096 1.0981 1.5093 1.3983 1.5239 1.0973 1.0957 1.0968 1.0973 1.4156 1.4161 1.3993 1.4056 1.3909 1.0874 1.4071 1.0884 1.4077 1.4055 1.4021 1.0905 1.4052 1.3951 1.0867 1.3949 1.0881 1.3909 1.0861 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 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 1 1 2 5 5 7 4 4 4 6 6 22 5 5 5 8 8 24 4 4 9 6 6 6 9 9 26 7 7 7 8 8 28 4 4 11 10 10 14 7 7 14 3 3 10 11 11 12 13 13 17 11 11 17 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 2 13 13 7 10 10 6 22 23 22 23 23 8 24 25 24 25 25 9 12 12 9 26 27 26 27 27 8 28 29 28 29 29 11 13 13 14 16 16 14 30 30 10 15 15 12 31 31 17 18 18 17 32 32 16 19 19 20 33 33 21 34 34 21 35 35 20 36 36 122.925 118.5356 118.5394 119.6123 120.4064 119.9339 114.663 110.599 109.7174 101.2091 106.9724 113.508 110.5656 109.7298 110.0295 110.345 109.2818 106.8161 122.3081 119.6413 118.0086 109.7139 109.7915 110.2808 110.1628 109.7071 107.1513 113.2366 109.8879 108.0844 108.5232 109.4411 107.5142 118.9974 123.8256 117.1765 119.8728 120.3611 119.7658 120.6362 120.3227 119.041 122.3825 114.7789 122.6257 120.8634 120.6544 118.4809 119.1825 121.6104 119.2071 121.6606 119.3206 119.0185 118.99 119.4093 121.6006 120.7865 123.0355 116.1779 120.7113 120.5211 118.7677 119.9541 120.0311 120.0148 119.9318 119.9979 120.0703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 4 12 12 12 4 4 9 9 6 6 6 26 26 26 27 27 27 4 4 13 13 4 4 11 11 10 10 16 16 10 10 14 14 7 7 30 30 3 3 10 10 13 13 18 18 13 13 17 17 11 11 32 32 15 15 16 16 15 15 33 33 17 17 34 34 18 18 35 35 3 3 3 3 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 13 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 15 10 15 6 22 23 6 22 23 9 12 9 12 11 13 11 13 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 14 30 14 30 7 28 29 7 28 29 7 28 29 14 16 14 16 3 15 3 15 12 31 12 31 17 32 17 32 11 31 11 31 17 18 17 18 16 19 16 19 20 33 20 33 15 19 15 19 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 84.8498 -89.9751 -95.177 89.9981 -15.3391 -128.9856 105.0442 167.1675 53.521 -72.4492 2.0695 179.6635 179.5749 -2.8311 179.8461 0.1016 2.3608 -177.3837 45.5764 167.5179 -75.2323 164.6323 -73.4262 43.8236 -76.3137 45.6278 162.8776 -62.6699 58.5337 176.3799 175.7511 -63.0454 54.8008 58.5827 179.7863 -62.3675 -19.3641 -140.8967 102.052 163.0045 41.4719 -75.5794 1.5722 -178.552 179.2689 -0.8553 49.0242 171.3201 -71.6258 -71.9555 50.3404 167.3945 170.3202 -67.3839 49.6702 -0.636 179.5358 179.1254 -0.7027 5.9365 -179.6436 -173.8123 0.6075 -0.6307 179.7806 179.1985 -0.3902 0.3753 -179.8144 -179.453 0.3573 0.1694 179.7669 -179.708 -0.1105 174.6488 -5.3199 -0.1621 179.8692 -0.1965 179.9572 179.7729 -0.0734 -179.9667 -0.1343 0.0646 179.897 0.0906 179.9334 -179.7203 0.1225 0.0353 179.9826 -179.8068 0.1404 -0.0163 179.9462 -179.8597 0.1027 0.0133 179.9916 -179.9349 0.0434 -0.023 179.9988 -179.9855 0.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10992 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.74D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00728 0.00792 0.01113 0.01304 0.01524 0.01798 0.01875 0.01954 0.01992 0.02013 0.02022 0.02031 0.02059 0.02086 0.02090 0.02121 0.02125 0.02160 0.02169 0.02173 0.02181 0.02202 0.02699 0.03134 0.03774 0.04027 0.04511 0.05003 0.05197 0.05680 0.06078 0.07174 0.07788 0.07875 0.08625 0.09515 0.09587 0.09744 0.11743 0.12139 0.14858 0.15796 0.15986 0.15995 0.16001 0.16005 0.16013 0.18546 0.19284 0.21945 0.22163 0.22544 0.22836 0.23729 0.24241 0.24533 0.24551 0.24843 0.25009 0.25502 0.27616 0.28603 0.28954 0.29517 0.30392 0.31064 0.33347 0.33739 0.33911 0.33981 0.34030 0.34081 0.34138 0.34265 0.34421 0.34755 0.35003 0.35028 0.35113 0.35250 0.35287 0.35422 0.35679 0.37996 0.39226 0.41134 0.42008 0.42159 0.43256 0.43905 0.44756 0.44877 0.45204 0.45645 0.45802 0.46332 0.46680 0.49735 0.67729 0.82960 0.85682 RFO step: Lambda=-4.74556266D-07. 1 2 3 0.00127201 0.00000110 0.00000000 0.00000081 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.44369 2.44933 2.79689 2.88793 2.66190 2.76665 2.91491 2.09028 2.09413 2.90967 2.08955 2.09531 2.88620 2.71928 2.90933 2.09384 2.08972 2.09442 2.09926 2.76784 2.70635 2.71647 2.66930 2.61093 2.07260 2.70809 2.07077 2.75189 2.72525 2.66778 2.07326 2.72131 2.63128 2.06430 2.62536 2.07154 2.71342 2.06994 2.06924 2.15490 2.04971 2.07717 2.07984 2.12655 2.07574 1.98612 1.91674 1.91126 1.90299 1.89720 1.84405 1.91748 1.90110 1.92673 1.93746 1.91094 1.86971 2.14829 2.11123 2.02332 1.90216 1.90433 1.94425 1.92136 1.92025 1.87137 1.99406 1.89492 1.88683 1.93066 1.90678 1.84415 2.07130 2.19824 2.01270 2.08833 2.11104 2.08382 2.11640 2.06608 2.10024 2.10174 2.00481 2.17163 2.09788 2.07094 2.11436 2.05497 2.17071 2.05662 2.13699 2.06903 2.07716 2.07518 2.08981 2.11785 2.10810 2.09007 2.08470 2.10845 2.06653 2.10820 2.11565 2.08414 2.08337 2.08763 2.10550 2.09005 1.01403 -2.02498 -2.18257 1.06161 -0.29238 -2.43101 1.83464 2.79933 0.66070 -1.35683 -0.06705 3.04523 3.12295 -0.04795 -2.98239 0.11008 0.10944 -3.08127 0.88423 3.00990 -1.22496 3.03040 -1.12712 0.92121 -1.25056 0.87511 2.92344 -1.11277 0.98575 3.04843 3.06659 -1.11808 0.94461 1.00591 3.10442 -1.11607 -0.17888 -2.34261 1.94788 2.99066 0.82692 -1.16577 -0.03300 -3.14152 3.08129 -0.02723 0.75725 2.90171 -1.35851 -1.33074 0.81372 2.83669 2.89376 -1.24497 0.77799 -0.09439 3.04300 3.09119 -0.05461 0.25893 -2.99554 -2.93033 0.09839 0.01564 -3.12949 -3.12182 0.01624 -0.01173 3.13486 3.12566 -0.01093 0.04909 -3.08888 -3.12621 0.01901 2.96141 -0.13405 -0.07292 3.11480 0.00019 -3.11398 3.09872 -0.01544 3.10763 -0.06092 0.01220 3.12685 0.04011 -3.12937 -3.10650 0.00720 0.00732 -3.13922 -3.10616 0.03049 -0.00067 3.13378 -3.11539 0.01905 0.00446 -3.14088 -3.13207 0.00578 -0.00796 3.13735 3.14078 0.00290 0.00012 0.00003 -0.00031 -0.00009 0.00001 -0.00012 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00010 -0.00006 -0.00001 -0.00004 -0.00002 -0.00002 -0.00007 0.00000 -0.00010 -0.00006 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00003 -0.00002 -0.00002 0.00007 -0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00010 -0.00003 0.00007 -0.00009 -0.00005 0.00008 0.00006 -0.00001 -0.00009 -0.00006 0.00002 -0.00004 0.00000 0.00001 0.00003 0.00012 -0.00015 -0.00004 0.00005 -0.00002 0.00021 0.00005 -0.00016 0.00007 -0.00001 -0.00006 0.00015 -0.00016 0.00002 -0.00002 -0.00009 0.00010 -0.00004 -0.00003 0.00008 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00009 0.00011 -0.00002 0.00004 -0.00005 0.00001 0.00146 0.00045 0.00116 0.00016 -0.00020 0.00022 0.00007 -0.00039 0.00003 -0.00012 0.00020 -0.00011 0.00039 0.00007 -0.00021 -0.00088 -0.00040 -0.00107 0.00007 0.00012 0.00007 -0.00011 -0.00005 -0.00010 -0.00014 -0.00008 -0.00014 0.00026 0.00041 0.00039 0.00017 0.00031 0.00029 0.00016 0.00031 0.00029 0.00007 0.00009 0.00004 0.00037 0.00039 0.00034 0.00027 0.00043 -0.00002 0.00014 -0.00033 -0.00026 -0.00032 -0.00049 -0.00043 -0.00049 -0.00042 -0.00035 -0.00041 0.00041 0.00017 0.00101 0.00076 -0.00126 -0.00013 -0.00191 -0.00078 -0.00008 -0.00043 0.00016 -0.00019 -0.00029 0.00031 -0.00053 0.00007 -0.00026 0.00009 -0.00042 -0.00007 0.00136 0.00119 0.00028 0.00011 0.00026 -0.00010 0.00042 0.00006 0.00009 0.00022 -0.00008 0.00004 -0.00025 0.00012 -0.00085 -0.00049 0.00005 -0.00014 -0.00032 -0.00051 0.00000 0.00008 -0.00012 -0.00004 -0.00014 -0.00006 0.00006 0.00014 0.00011 0.00004 0.00003 -0.00004 0.00013 0.00002 -0.00080 -0.00024 0.00005 -0.00014 -0.00010 -0.00001 -0.00003 -0.00021 -0.00006 -0.00010 -0.00009 -0.00011 -0.00008 -0.00011 -0.00003 -0.00008 -0.00006 -0.00019 -0.00007 -0.00007 -0.00010 -0.00009 -0.00006 -0.00014 0.00000 -0.00027 -0.00012 -0.00008 -0.00002 -0.00014 -0.00002 -0.00002 -0.00005 -0.00001 -0.00015 -0.00007 -0.00004 -0.00013 0.00030 -0.00020 -0.00007 -0.00001 0.00007 0.00005 0.00004 0.00006 -0.00035 0.00021 -0.00001 0.00017 0.00007 -0.00012 -0.00005 -0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00005 0.00007 -0.00001 0.00006 -0.00005 -0.00004 0.00002 0.00008 0.00002 -0.00005 -0.00010 0.00003 -0.00002 0.00002 -0.00004 0.00003 0.00008 -0.00012 -0.00004 0.00000 0.00004 0.00029 -0.00015 -0.00001 0.00006 -0.00005 -0.00001 0.00012 -0.00024 0.00013 -0.00002 -0.00008 0.00009 -0.00006 -0.00006 0.00014 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00010 0.00017 -0.00007 0.00007 -0.00001 -0.00006 0.00140 0.00010 0.00075 -0.00055 -0.00001 0.00038 0.00034 -0.00032 0.00008 0.00004 0.00023 -0.00016 0.00053 0.00014 -0.00028 -0.00110 -0.00058 -0.00141 -0.00010 0.00000 -0.00004 -0.00028 -0.00018 -0.00022 -0.00037 -0.00027 -0.00031 0.00016 0.00025 0.00025 -0.00001 0.00008 0.00008 0.00007 0.00017 0.00017 -0.00022 -0.00024 -0.00032 0.00015 0.00014 0.00005 0.00036 0.00055 0.00000 0.00018 -0.00002 0.00007 0.00001 -0.00012 -0.00003 -0.00009 -0.00009 0.00000 -0.00006 0.00057 0.00028 0.00130 0.00102 -0.00170 -0.00027 -0.00250 -0.00107 -0.00008 -0.00054 0.00020 -0.00026 -0.00032 0.00039 -0.00061 0.00011 -0.00039 0.00009 -0.00058 -0.00010 0.00177 0.00161 0.00039 0.00023 0.00038 -0.00004 0.00052 0.00010 0.00000 0.00018 -0.00016 0.00002 -0.00040 0.00002 -0.00112 -0.00070 0.00008 -0.00010 -0.00034 -0.00052 0.00005 0.00018 -0.00013 0.00000 -0.00020 -0.00007 -0.00002 0.00012 0.00014 0.00000 0.00001 -0.00013 2.44382 2.44935 2.79609 2.88770 2.66195 2.76651 2.91481 2.09027 2.09410 2.90946 2.08949 2.09521 2.88610 2.71917 2.90925 2.09373 2.08969 2.09434 2.09920 2.76765 2.70627 2.71640 2.66919 2.61084 2.07254 2.70795 2.07077 2.75162 2.72513 2.66770 2.07324 2.72117 2.63126 2.06428 2.62531 2.07153 2.71327 2.06986 2.06920 2.15477 2.05001 2.07697 2.07977 2.12654 2.07581 1.98617 1.91678 1.91133 1.90264 1.89741 1.84404 1.91764 1.90117 1.92661 1.93741 1.91087 1.86970 2.14833 2.11119 2.02331 1.90211 1.90440 1.94424 1.92142 1.92020 1.87133 1.99408 1.89501 1.88685 1.93061 1.90668 1.84418 2.07128 2.19826 2.01266 2.08836 2.11112 2.08370 2.11635 2.06607 2.10028 2.10204 2.00466 2.17162 2.09794 2.07088 2.11436 2.05509 2.17047 2.05675 2.13697 2.06895 2.07725 2.07512 2.08975 2.11799 2.10807 2.09005 2.08476 2.10845 2.06652 2.10821 2.11555 2.08431 2.08330 2.08770 2.10549 2.08999 1.01543 -2.02489 -2.18182 1.06106 -0.29239 -2.43063 1.83498 2.79902 0.66078 -1.35679 -0.06682 3.04507 3.12348 -0.04781 -2.98267 0.10899 0.10885 -3.08268 0.88414 3.00989 -1.22500 3.03013 -1.12730 0.92100 -1.25092 0.87483 2.92313 -1.11262 0.98600 3.04868 3.06658 -1.11799 0.94470 1.00598 3.10459 -1.11591 -0.17910 -2.34285 1.94756 2.99081 0.82706 -1.16572 -0.03263 -3.14097 3.08129 -0.02705 0.75723 2.90178 -1.35850 -1.33086 0.81369 2.83660 2.89367 -1.24497 0.77794 -0.09382 3.04328 3.09249 -0.05360 0.25723 -2.99581 -2.93283 0.09732 0.01555 -3.13003 -3.12162 0.01598 -0.01206 3.13525 3.12506 -0.01082 0.04871 -3.08879 -3.12678 0.01891 2.96319 -0.13243 -0.07253 3.11503 0.00056 -3.11402 3.09924 -0.01534 3.10763 -0.06074 0.01204 3.12687 0.03971 -3.12935 -3.10762 0.00651 0.00740 -3.13931 -3.10650 0.02997 -0.00062 3.13395 -3.11553 0.01905 0.00426 -3.14094 -3.13208 0.00590 -0.00782 3.13735 3.14079 0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000033 0.009028 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.642287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 3 3 13 5 7 10 6 22 23 8 24 25 9 12 9 26 27 28 29 11 13 14 16 14 30 15 31 17 18 17 32 19 20 33 21 34 21 35 36 1.2931 1.2961 1.4801 1.5282 1.4086 1.464 1.5425 1.1061 1.1082 1.5397 1.1057 1.1088 1.5273 1.439 1.5395 1.108 1.1058 1.1083 1.1109 1.4647 1.4321 1.4375 1.4125 1.3816 1.0968 1.4331 1.0958 1.4562 1.4421 1.4117 1.0971 1.4401 1.3924 1.0924 1.3893 1.0962 1.4359 1.0954 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 5 5 7 4 4 4 6 6 22 5 5 5 8 8 24 4 4 9 6 6 6 9 9 26 7 7 7 8 8 28 4 4 11 10 10 14 7 7 14 3 3 10 11 11 12 13 13 17 11 11 17 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 2 13 13 7 10 10 6 22 23 22 23 23 8 24 25 24 25 25 9 12 12 9 26 27 26 27 27 8 28 29 28 29 29 11 13 13 14 16 16 14 30 30 10 15 15 12 31 31 17 18 18 17 32 32 16 19 19 20 33 33 21 34 34 21 35 35 20 36 36 123.4666 117.4397 119.013 119.1659 121.8425 118.9312 113.7961 109.8212 109.5073 109.0333 108.7013 105.6565 109.8634 108.925 110.3935 111.0083 109.4888 107.1263 123.0881 120.9645 115.9278 108.9858 109.1099 111.3974 110.0855 110.022 107.2215 114.251 108.5712 108.1073 110.6188 109.2505 105.6621 118.6767 125.95 115.319 119.6522 120.9535 119.3939 121.2607 118.3774 120.3346 120.421 114.8673 124.4255 120.1996 118.6559 121.1441 117.7412 124.3728 117.8356 122.4403 118.5464 119.0127 118.8993 119.7375 121.3441 120.7855 119.752 119.4447 120.8052 118.4034 120.7908 121.2178 119.4127 119.3682 119.6122 120.6365 119.7509 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 4 12 12 12 4 4 9 9 6 6 6 26 26 26 27 27 27 4 4 13 13 4 4 11 11 10 10 16 16 10 10 14 14 7 7 30 30 3 3 10 10 13 13 18 18 13 13 17 17 11 11 32 32 15 15 16 16 15 15 33 33 17 17 34 34 18 18 35 3 3 3 3 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 13 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 15 10 15 6 22 23 6 22 23 9 12 9 12 11 13 11 13 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 14 30 14 30 7 28 29 7 28 29 7 28 29 14 16 14 16 3 15 3 15 12 31 12 31 17 32 17 32 11 31 11 31 17 18 17 18 16 19 16 19 20 33 20 33 15 19 15 19 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 58.0997 -116.0229 -125.0518 60.8256 -16.7522 -139.2867 105.1171 160.39 37.8555 -77.7406 -3.842 174.4789 178.9318 -2.7474 -170.8786 6.3074 6.2702 -176.5438 50.6628 172.4545 -70.1848 173.6294 -64.579 52.7817 -71.6518 50.1399 167.5006 -63.7571 56.4791 174.6624 175.7028 -64.061 54.1223 57.6342 177.8704 -63.9463 -10.2488 -134.2218 111.6052 171.3522 47.3791 -66.7938 -1.8906 -179.9961 176.5452 -1.5603 43.3873 166.2556 -77.837 -76.2456 46.6227 162.5301 165.8001 -71.3316 44.5758 -5.4079 174.3511 177.112 -3.129 14.8355 -171.6316 -167.8956 5.6373 0.8958 -179.3068 -178.867 0.9305 -0.6722 179.6142 179.0874 -0.6261 2.8128 -176.9795 -179.1185 1.0892 169.6766 -7.6803 -4.178 178.4651 0.0108 -178.4177 177.5438 -0.8847 178.0538 -3.4903 0.6992 179.1551 2.2982 -179.2995 -177.9896 0.4127 0.4194 -179.8638 -177.9697 1.7471 -0.0383 179.5522 -178.4989 1.0916 0.2557 -179.959 -179.4542 0.331 -0.4559 179.7569 179.9534 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195241 0.000000 1.249411 1.249427 0.000000 3.486527 3.550655 2.981176 0.000000 2.996337 2.977906 2.687412 1.518800 0.000000 4.362579 4.196264 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0.75735 0.32006 0.95462 0.78877 0.88651 0.03855 -0.06532 0.19724 1.17431 0.81393 0.74946 0.56632 0.93470 0.94092 0.76604 0.14377 0.17655 0.24389 1.17423 0.81368 0.75530 0.42495 0.92450 0.94311 0.79677 -0.10009 -0.17370 0.21995 1.17432 0.81380 0.74841 0.62115 0.93137 0.94526 0.75287 0.33792 0.22489 0.24041 1.17424 0.81369 0.75669 0.39713 0.94652 0.92819 0.78742 -0.09955 -0.39052 0.19949 1.17430 0.81398 0.74991 0.55186 0.92679 0.94970 0.76655 0.01698 0.19133 0.23481 1.17434 0.81394 0.75259 0.55198 0.92318 0.95010 0.75888 0.07377 0.21763 0.24401 1.17437 0.81407 0.75607 0.52284 0.93988 0.93710 0.74929 0.07495 0.05194 0.23931 1.17437 0.81409 0.75492 0.52132 0.94958 0.92479 0.75542 0.14595 -0.03381 0.24015 0.52066 0.22299 0.51665 0.22482 0.51907 0.25646 0.51892 0.27274 0.51781 0.26886 0.51986 0.26528 0.51743 0.25406 0.51545 0.25438 0.52051 0.23244 0.52007 0.23026 0.51842 0.22857 0.51931 0.21798 0.51962 0.22769 0.51962 0.23981 0.51996 0.24076 0.3017 -3.5373 0.1818 3.5548 -97.7367 -119.3070 -129.1911 0.6146 0.4547 0.4131 17.6749 -3.8954 -13.7795 0.6146 0.4547 0.4131 -60.7617 -60.9643 0.9328 -17.0512 -1.0882 0.5521 5.1957 -2.7759 -1.1228 0.3738 -5123.8822 -1982.4393 -255.1786 -56.1621 9.7926 -23.9387 -2.5713 1.3386 -1.0943 -1167.1367 -1048.3261 -424.4102 1.0543 -2.2934 0.3871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280509 0.000000 1.293142 1.296129 0.000000 3.238769 3.984945 3.058965 0.000000 2.890274 3.493186 2.859124 1.528229 0.000000 4.310039 4.808109 4.353895 2.572364 1.542502 0.000000 4.508970 5.390471 4.449904 1.408616 2.533351 2.868669 0.000000 5.016050 6.000120 5.297091 2.946159 2.522708 1.539731 2.575745 0.000000 5.392410 6.350273 5.506902 2.581837 2.988972 2.506668 1.527309 1.539549 0.000000 3.031592 3.528242 2.527473 1.464047 2.615293 3.922988 2.474455 4.405193 3.906965 0.000000 4.322103 4.774778 3.817172 2.519270 3.933287 5.043684 2.852130 5.270341 4.375009 1.464677 0.000000 5.412838 6.253931 5.256897 2.478032 3.867176 4.280690 1.438980 3.874866 2.515002 2.858256 2.444055 0.000000 2.372064 2.394018 1.480051 2.579986 3.117119 4.608315 3.825578 5.370158 5.156629 1.432137 2.447534 4.284637 0.000000 5.354687 6.012557 5.020691 2.881097 4.403812 5.165198 2.458261 5.030865 3.807079 2.508975 1.437493 1.381644 3.773804 0.000000 3.389943 2.981556 2.455207 3.898115 4.536438 6.006427 5.006239 6.768925 6.430768 2.534794 2.874816 5.163792 1.433058 4.312011 0.000000 4.924917 5.091782 4.271410 3.819405 5.107009 6.325787 4.263797 6.658403 5.784947 2.503750 1.412531 3.723453 2.805733 2.460654 2.469949 0.000000 4.595764 4.401570 3.786901 4.382151 5.381500 6.757671 5.172461 7.325566 6.687886 2.923905 2.475397 4.918006 2.473272 3.773560 1.456238 1.411731 0.000000 3.801911 2.924703 2.878677 5.118909 5.469450 6.954315 6.332705 7.859450 7.695280 3.868875 4.315663 6.588562 2.543029 5.752204 1.442139 3.769597 2.482261 0.000000 5.769034 5.388134 4.952360 5.821353 6.791474 8.175559 6.573369 8.764756 8.095209 4.363942 3.792576 6.195199 3.794059 4.945490 2.504953 2.486312 1.440056 2.844107 0.000000 5.127090 4.248367 4.267073 6.345870 6.817464 8.293390 7.468569 9.165870 8.892858 4.999101 5.136629 7.536823 3.800359 6.530189 2.464574 4.247452 2.836300 1.392414 2.441980 0.000000 5.992269 5.335138 5.148003 6.654840 7.402579 8.846679 7.583209 9.580917 9.080299 5.211960 4.935461 7.377122 4.305771 6.198605 2.874764 3.752546 2.460286 2.464357 1.389282 1.435880 0.000000 2.847005 2.690198 2.427585 2.169194 1.106129 2.171562 3.353075 3.476729 3.933725 2.783056 4.161939 4.557406 2.865395 4.872057 4.176789 5.140317 5.178167 4.930355 6.515907 6.281915 6.981519 0.000000 2.241056 3.440824 2.689100 2.166691 1.108166 2.168754 3.155176 2.846582 3.536891 3.036243 4.401118 4.451812 3.294343 4.949361 4.701165 5.503917 5.664173 5.499315 7.044363 6.870714 7.558730 1.764412 0.000000 4.506458 4.925396 4.658714 3.505454 2.169871 1.105742 3.939144 2.194122 3.481509 4.759559 5.995085 5.365469 5.214005 6.222120 6.606915 7.222371 7.513672 7.389550 8.908283 8.761738 9.456227 2.522785 2.424879 0.000000 5.043575 5.134101 4.829340 2.920558 2.191048 1.108789 3.072292 2.177001 2.719065 4.170190 5.147233 4.333837 4.905042 5.195766 6.212998 6.392355 6.867494 7.186795 8.250699 8.473144 8.957268 2.470055 3.086994 1.781618 0.000000 4.652739 6.006591 5.195954 3.184897 2.722406 2.171524 2.970208 1.108013 2.183930 4.546561 5.468393 4.227232 5.408040 5.310497 6.813073 6.823708 7.430436 7.846815 8.861217 9.164164 9.629597 3.761862 2.599455 2.549721 3.088627 0.000000 6.029791 6.927603 6.316395 4.006557 3.496659 2.199096 3.507620 1.105831 2.181483 5.470100 6.283594 4.686013 6.435870 5.929522 7.833568 7.680524 8.381774 8.909131 9.818289 10.222068 10.643450 4.339541 3.812710 2.520626 2.560800 1.782156 0.000000 5.978983 7.195765 6.241385 3.353337 3.889313 3.469675 2.153894 2.190966 1.108318 4.547830 4.819041 2.689733 5.844028 4.037212 7.068363 6.202614 7.210157 8.368650 8.585770 9.525257 9.632655 4.905681 4.234962 4.342267 3.786351 2.452335 2.606637 0.000000 6.232992 6.895321 6.176510 3.225405 3.613390 2.892863 2.149734 2.175316 1.110879 4.469270 4.796938 2.823387 5.738580 4.104016 6.948636 6.163441 7.120360 8.229685 8.492008 9.388850 9.515457 4.380266 4.355806 3.851931 2.670923 3.080931 2.417770 1.768383 0.000000 6.416606 7.321691 6.327421 3.454050 4.716498 4.855778 2.184896 4.173211 2.659809 3.954511 3.443818 1.096772 5.380931 2.154646 6.233361 4.612852 5.890145 7.665030 7.098749 8.574652 8.335293 5.475586 5.291232 5.933507 4.848186 4.563151 4.790356 2.494938 2.754841 0.000000 6.326079 6.938361 5.965080 3.976490 5.497723 6.215774 3.458378 6.002955 4.675554 3.495120 2.185854 2.162360 4.631826 1.095805 4.918225 2.669926 4.080576 6.323959 5.014847 6.914601 6.360283 5.938033 6.036152 7.286590 6.186616 6.288211 6.842552 4.761680 4.860163 2.502389 0.000000 5.975942 6.177473 5.365210 4.680564 6.058973 7.182599 4.873344 7.384768 6.348567 3.487770 2.163342 4.035592 3.902407 2.658101 3.464180 1.097122 2.167729 4.646420 2.706479 4.881971 4.089788 6.151741 6.485724 8.133822 7.192540 7.576720 8.366402 6.651391 6.646054 4.735847 2.395617 0.000000 3.427270 2.250954 2.548963 5.274812 5.316004 6.774000 6.598966 7.791586 7.842257 4.231848 4.975559 7.069306 2.803859 6.400861 2.199226 4.661285 3.478208 1.092379 3.936094 2.151174 3.449136 4.672957 5.234594 7.051509 7.065702 7.734265 8.808619 8.567175 8.410385 8.163920 7.089359 5.612684 0.000000 6.689232 6.417953 5.917867 6.403672 7.518393 8.836193 6.966058 9.310932 8.487749 4.981205 4.116863 6.368995 4.657005 5.029157 3.488565 2.706835 2.185691 3.940224 1.096210 3.445494 2.165869 7.323892 7.825754 9.644291 8.861678 9.440242 10.344310 8.898390 8.824792 7.159738 4.856992 2.463078 5.032279 0.000000 5.715912 4.681344 4.906724 7.264951 7.592144 9.062107 8.447508 10.007592 9.835832 5.974344 6.207797 8.587701 4.691421 7.611841 3.454033 5.342770 3.931635 2.153295 3.427721 1.095363 2.191860 6.981507 7.579918 9.436395 9.258184 9.975869 11.051887 10.492226 10.344209 9.636837 8.009710 5.959266 2.467408 4.344878 0.000000 7.035572 6.336834 6.212043 7.731661 8.496011 9.934490 8.621743 10.664271 10.128538 6.282584 5.912267 8.338133 5.400750 7.106519 3.969564 4.645991 3.457766 3.446861 2.163227 2.195721 1.094995 8.060608 8.649261 10.543762 10.022972 10.713621 11.725436 10.659406 10.542234 9.258382 7.156745 4.799542 4.338945 2.508442 2.516443 0.000000 0.6139228 0.2303217 0.1740114 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= 233 234 234 234 234 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 63321 LenC2= 10937 LenP2D= 35748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.89D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.389277648376 -898.510210645250 -0.120932996874 -897.350044527478 1.160166117771 -898.750881202838 -1.400836675360 -898.688237928627 0.062643274211 -898.761896439189 -0.073658510562 -898.819837916212 -0.057941477023 -898.832133101687 -0.012295185476 -898.849216812883 -0.017083711195 -898.850563848909 -0.001347036026 -898.850614036190 -0.000050187281 -898.850616999128 -0.000002962938 -898.850529569816 0.000087429312 -898.850534780974 -0.000005211157 -898.850531608039 0.000003172934 -898.850535129500 -0.000003521461 -898.850535467503 -0.000000338003 -898.850535543058 -0.000000075555 -898.850535546603 -0.000000003545 -898.850535546670 -0.000000000067 -898.850535546687 -0.000000000017 -898.850535547 21 8.959247993303e+02 -5.322665610439e+03 1.913131412892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18690076e-01 -1.39168962e+00 7.15169108e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002501947 0.016104447 -0.049772015 -0.004121595 0.027048878 0.047957779 0.000938635 -0.008238719 0.002143784 0.022579836 0.002994520 -0.004333790 0.016812984 -0.004906775 0.008670032 0.006721090 -0.003908528 -0.002894738 -0.001861000 0.026454022 0.003477271 0.007224519 0.001350858 0.001592500 0.000044802 0.002301721 -0.004867473 0.005873950 0.027884276 0.000448866 -0.025619335 -0.014711974 0.000741067 -0.017848575 -0.023899333 -0.000900753 -0.002367237 -0.029127571 -0.002618505 0.028033018 -0.019704283 -0.000040618 0.013135923 0.022547435 0.001581049 -0.001009008 -0.005744795 -0.000405649 0.006885011 -0.026011008 0.001145892 -0.028082901 0.017632173 -0.000760774 -0.028590780 -0.001861824 -0.000206038 0.012897188 0.026144329 0.000233915 -0.004994150 -0.032556122 -0.000312110 -0.014458781 0.007244578 -0.001089620 -0.007341584 0.006468476 -0.003275253 -0.000285407 0.006589664 -0.000782113 0.001393772 -0.001270592 0.006572362 -0.001413171 0.000838870 -0.006792977 0.007539394 0.000530066 -0.000150013 0.002179905 -0.007600998 -0.001550939 0.004659300 -0.002321486 0.006443406 0.005369555 -0.003293706 -0.000419256 -0.004774463 -0.003835171 0.000160697 -0.000285345 -0.004004537 -0.000294085 0.006337177 0.004073256 0.000269827 0.001361479 -0.005803789 0.000022760 -0.003505586 0.004909337 0.000069086 -0.005930568 -0.002315694 -0.000063571 0.049772015 0.013097397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.876788522989 -898.877051650822 -0.000263127833 -898.877034762057 0.000016888765 -898.877056275098 -0.000021513041 -898.877055380553 0.000000894545 -898.877054318765 0.000001061788 -898.876946418115 0.000107900650 -898.876949985675 -0.000003567560 -898.876949004129 0.000000981546 -898.876950010279 -0.000001006150 -898.876950075307 -0.000000065028 -898.876950078609 -0.000000003302 -898.876950078861 -0.000000000251 -898.876950078917 -0.000000000056 -898.876950078950 -0.000000000033 -898.876950079 15 8.944453608811e+02 -5.262567981724e+03 1.884112818618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798213 -18.796018 -14.203164 -9.969078 -9.944165 -9.943472 -9.934904 -9.934335 -9.927780 -9.926505 -9.925452 -9.920850 -9.919851 -9.919457 -9.918047 -9.916067 -9.914999 -9.906146 -9.896383 -9.896266 -9.894315 -1.103225 -0.946736 -0.825790 -0.793330 -0.762892 -0.754663 -0.724936 -0.703533 -0.687269 -0.676922 -0.661705 -0.629189 -0.590071 -0.580963 -0.567630 -0.549866 -0.532304 -0.507885 -0.488892 -0.484791 -0.476715 -0.455395 -0.447959 -0.440929 -0.430057 -0.424732 -0.416060 -0.407131 -0.391948 -0.386067 -0.384979 -0.377861 -0.372623 -0.368810 -0.354603 -0.347361 -0.341855 -0.330067 -0.322105 -0.317936 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0.697140 0.741172 0.746760 0.758517 0.764347 0.782567 0.801063 0.808103 0.833751 0.846767 0.856866 0.869565 0.882279 0.893033 0.926739 0.947342 0.949351 0.961738 0.976686 0.979388 0.991622 1.004419 1.010799 1.036826 1.043530 1.089739 1.102022 1.118952 1.123909 1.153779 1.164809 1.171346 1.182259 1.194063 1.205127 1.219271 1.246271 1.259783 1.262671 1.325249 1.333411 1.366377 1.388729 1.417553 1.445694 1.458496 1.477158 1.659816 1.717395 22.256042 22.442186 22.507021 22.541229 22.559092 22.596299 22.614195 22.620742 22.633076 22.670815 22.682866 22.691889 22.705868 22.749579 22.756216 22.775937 22.789292 22.804536 31.341705 41.490053 41.537797 29.116484 29.116687 22.047058 15.952748 15.953685 15.953328 15.952695 15.952783 15.954338 15.952176 15.954430 15.953831 15.955439 15.955704 15.953237 15.953982 15.953601 15.956660 15.955900 15.957933 15.957711 2.488036 2.828577 1.524384 1.469930 1.604337 1.584869 1.511726 1.551909 1.635728 1.766829 1.565182 1.784135 1.512075 1.555053 1.424803 1.495616 1.718044 1.643176 1.336150 1.700667 1.624607 1.564078 1.500094 2.221714 1.339539 1.226295 1.371717 1.338178 1.291759 0.997298 1.316807 1.315331 1.148712 1.295440 1.338983 1.065253 1.384909 1.358636 1.139114 1.394660 1.477488 1.153517 1.279319 1.405919 1.408913 1.208557 2.287490 2.242058 1.373572 2.329507 1.234789 1.426793 2.498827 1.640157 1.469960 1.481927 1.548590 1.565664 2.927099 1.881379 1.203785 1.156496 1.178461 1.128515 1.274548 1.195581 1.806438 1.660302 1.221295 1.207918 1.276171 1.167021 1.232037 1.175155 1.257234 1.628440 1.524806 1.378669 1.400922 1.494860 1.894358 1.806103 1.526378 1.306119 1.495154 1.796497 1.787037 1.287457 1.713055 1.442365 1.504892 1.418716 1.668378 1.378126 1.351117 1.473640 1.599673 1.524218 1.584302 1.744237 1.835691 1.765931 1.366480 1.654441 1.880673 1.628301 2.009934 1.654208 1.725163 1.546292 2.141135 1.677581 1.819843 1.724259 1.494383 1.983958 1.777538 1.743785 1.886430 2.019857 2.014943 2.196216 2.489131 2.178007 2.221341 2.102360 1.846131 1.937453 2.264074 2.125892 2.242183 2.285148 1.696526 2.190502 1.844793 2.324271 2.615601 1.953931 2.151703 1.930964 2.152136 2.685469 2.424656 2.173935 2.301666 2.285078 3.380405 2.676410 2.823296 2.577726 2.303106 2.301476 2.303124 2.149005 2.235107 2.089710 2.454876 2.432363 2.144830 2.549811 2.545145 2.406208 2.859778 2.673708 2.769080 2.954767 2.921065 2.919967 3.109389 2.869492 2.865387 2.870373 2.979599 2.933952 2.768904 2.846888 2.830752 2.642814 2.618847 2.828715 2.888413 3.052362 2.843227 2.871235 2.896895 2.871739 2.850948 3.089688 2.850266 3.141845 3.132480 3.269499 2.848502 2.854452 2.885859 3.203470 4.966138 5.299440 57.412922 57.408594 57.411626 57.414201 57.397334 57.410513 57.413357 57.411272 57.409742 57.397442 57.386969 57.391449 57.395976 57.400051 57.394082 57.398994 57.390807 57.382315 80.066300 105.848212 105.840092 8.944453608811D+02 PT6148.500S 2017-09-14T02:48:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.160113 -0.165897 -0.044543 0.092623 -0.538163 -0.456481 0.343243 -0.426681 -0.549123 0.021728 0.550775 -0.445770 0.134402 -0.509887 0.221306 -0.790399 0.486701 -0.376213 -0.460418 -0.259836 -0.246792 0.256346 0.258528 0.224469 0.208341 0.213330 0.214865 0.228511 0.230172 0.247046 0.249664 0.253008 0.262714 0.252690 0.240574 0.239280 0.00000 -9.94347 -9.93490 -9.93433 -9.92778 -9.92651 -9.92545 -9.92085 -9.91985 -9.91946 -9.91805 -9.91607 -9.91500 -9.90615 -9.89638 -9.89627 -9.89431 -1.10323 -0.94674 -0.82579 -0.79333 -0.76289 -0.75466 -0.72494 -0.70353 -0.68727 -0.67692 -0.66170 -0.62919 -0.59007 -0.58096 -0.56763 -0.54987 -0.53230 -0.50789 -0.48889 -0.48479 -0.47671 -0.45540 -0.44796 -0.44093 -0.43006 -0.42473 -0.41606 -0.40713 -0.39195 -0.38607 -0.38498 -0.37786 -0.37262 -0.36881 -0.35460 -0.34736 -0.34185 -0.33007 -0.32210 -0.31794 -0.31399 -0.29722 -0.28493 -0.27945 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0.97669 0.97939 0.99162 1.00442 1.01080 1.03683 1.04353 1.08974 1.10202 1.11895 1.12391 1.15378 1.16481 1.17135 1.18226 1.19406 1.20513 1.21927 1.24627 1.25978 1.26267 1.32525 1.33341 1.36638 1.38873 1.41755 1.44569 1.45850 1.47716 1.65982 1.71740 22.25604 22.44219 22.50702 22.54123 22.55909 22.59630 22.61419 22.62074 22.63308 22.67081 22.68287 22.69189 22.70587 22.74958 22.75622 22.77594 22.78929 22.80454 31.34170 41.49005 41.53780 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79821 -18.79602 -14.20316 -9.96908 -9.94416 -9.94347 -9.93490 -9.93433 -9.92778 -9.92651 -9.92545 -9.92085 -9.91985 -9.91946 -9.91805 -9.91607 -9.91500 -9.90615 -9.89638 -9.89627 -9.89431 -1.10323 -0.94674 -0.82579 -0.79333 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0.17726 1.17425 0.81417 0.72198 0.65882 0.86327 0.89518 0.91990 0.12508 0.14092 0.22196 1.17433 0.81370 0.74563 0.52337 0.91472 0.90108 0.78598 -0.03786 -0.13085 0.22466 1.17433 0.81377 0.75207 0.45295 0.93145 0.90734 0.77517 -0.13677 -0.39802 0.20961 1.17437 0.81397 0.74988 0.56499 0.94063 0.92275 0.75725 0.13260 0.08604 0.24557 1.17431 0.81368 0.75282 0.42793 0.93848 0.76985 0.86828 0.00568 -0.04274 0.20442 1.17436 0.81395 0.75040 0.57633 0.93149 0.93004 0.76011 0.15400 0.16434 0.24599 1.17433 0.81375 0.75114 0.49154 0.90907 0.92003 0.77820 -0.10368 -0.17232 0.21723 1.17436 0.81381 0.74949 0.62686 0.92797 0.94271 0.74547 0.36907 0.21477 0.24313 1.17433 0.81376 0.75222 0.46215 0.92999 0.90817 0.77738 -0.09048 -0.40395 0.20718 1.17436 0.81399 0.75196 0.55757 0.91209 0.95164 0.75521 0.01805 0.18605 0.23338 1.17437 0.81397 0.75279 0.56121 0.91068 0.94493 0.75793 0.08507 0.20075 0.24725 1.17442 0.81410 0.75574 0.54159 0.93677 0.92027 0.74380 0.07601 0.04105 0.24294 1.17441 0.81413 0.75418 0.54101 0.94436 0.91082 0.75152 0.13472 -0.02478 0.24184 0.51395 0.24443 0.50729 0.23121 0.51446 0.26885 0.51324 0.28415 0.51311 0.27552 0.51510 0.27193 0.51216 0.25792 0.51016 0.26651 0.51610 0.24486 0.51612 0.23646 0.51519 0.23413 0.51181 0.21632 0.51569 0.23471 0.51523 0.25066 0.51538 0.25029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.194560 -0.204487 -0.021237 0.122420 -0.521238 -0.433351 0.289928 -0.420673 -0.535533 0.085236 0.518096 -0.388066 0.087290 -0.501013 0.220682 -0.807632 0.469255 -0.354308 -0.448953 -0.246687 -0.242215 0.241622 0.261499 0.216694 0.202610 0.211363 0.212964 0.229913 0.223322 0.239041 0.247429 0.250683 0.271871 0.249606 0.234103 0.234326 0.00000 2.02956416e-01 -1.71016081e+00 3.48862201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5159 -4.3468 0.8867 4.4662 -95.8435 -120.6113 -129.8418 1.4434 0.8352 1.4768 19.5887 -5.1791 -14.4096 1.4434 0.8352 1.4768 -55.4224 -76.3472 20.2683 -11.6487 -6.5199 8.5463 4.4120 -3.4377 8.4413 5.6709 -5272.9121 -2058.0382 -283.9023 -56.2423 10.3845 -1.6569 34.5000 42.0285 36.0345 -1214.2119 -1096.5785 -433.1994 1.6895 13.6385 -5.6846 0 -898.8769501 6.5E-9 5.871E-5 14.5637046,-3.8505027,-10.7132018,1.0731501,0.6209709,1.0979704 C01 [X(C18H15N1O2)] 0.2029564 -1.7101608 0.3488622 @ 0.000033567 0.000062841 -0.000102902 -0.000060179 0.000010332 0.000002801 0.000015044 -0.000377010 0.000209993 -0.000076407 0.000060867 -0.000005421 -0.000012409 -0.000073216 -0.000057010 -0.000022683 -0.000007692 -0.000008382 0.000044884 -0.000024704 -0.000012654 -0.000018419 0.000034431 0.000002808 -0.000015898 -0.000016919 0.000013663 0.000011315 -0.000058691 -0.000030458 0.000010515 0.000068548 0.000025752 -0.000006154 -0.000010670 0.000005082 -0.000014773 0.000299829 -0.000080783 0.000023864 0.000028609 -0.000015963 -0.000024658 -0.000100287 0.000011144 0.000015223 0.000016344 -0.000035775 -0.000008203 0.000052137 -0.000003198 0.000053226 -0.000015836 0.000003733 0.000029988 0.000025979 0.000008302 -0.000028619 -0.000023497 0.000011466 0.000029362 0.000027682 -0.000019724 -0.000000480 0.000010061 0.000019223 -0.000019589 -0.000004575 0.000008566 0.000003953 -0.000019912 0.000004295 -0.000003453 0.000009791 -0.000031274 0.000010238 -0.000003155 0.000040656 -0.000010549 0.000002527 -0.000002601 -0.000005673 0.000032327 0.000014569 0.000000653 0.000018165 -0.000013062 -0.000006705 0.000023772 0.000018005 0.000000100 0.000003444 0.000012064 0.000017485 -0.000000101 0.000023942 0.000010159 -0.000010181 -0.000003932 0.000007937 -0.000004146 -0.000006667 0.000002815 -0.000039785 -0.000006204 0.000014525 0.000002691 -0.000000054 262.19809999999984 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000178229 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31013.inp" -scrdir="/scratch/" chk=000178229-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 000178229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000358 0.000059 0.013470 0.003812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.1328458421 240 564 240 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280509 0.000000 1.293142 1.296130 0.000000 3.238769 3.984946 3.058966 0.000000 2.890273 3.493186 2.859124 1.528230 0.000000 4.310040 4.808110 4.353896 2.572365 1.542503 0.000000 4.508970 5.390471 4.449904 1.408615 2.533352 2.868669 0.000000 5.016050 6.000121 5.297092 2.946159 2.522709 1.539731 2.575745 0.000000 5.392410 6.350274 5.506903 2.581837 2.988973 2.506668 1.527310 1.539550 0.000000 3.031592 3.528242 2.527474 1.464047 2.615293 3.922989 2.474454 4.405193 3.906966 0.000000 4.322102 4.774777 3.817172 2.519270 3.933287 5.043684 2.852129 5.270341 4.375009 1.464676 0.000000 5.412838 6.253931 5.256898 2.478032 3.867176 4.280690 1.438980 3.874866 2.515002 2.858256 2.444056 0.000000 2.372064 2.394018 1.480051 2.579986 3.117118 4.608316 3.825577 5.370158 5.156630 1.432137 2.447533 4.284637 0.000000 5.354687 6.012557 5.020691 2.881097 4.403813 5.165198 2.458261 5.030865 3.807079 2.508975 1.437494 1.381645 3.773804 0.000000 3.389942 2.981555 2.455206 3.898115 4.536438 6.006427 5.006238 6.768924 6.430768 2.534794 2.874816 5.163792 1.433057 4.312010 0.000000 4.924917 5.091782 4.271410 3.819405 5.107009 6.325788 4.263797 6.658404 5.784947 2.503750 1.412531 3.723454 2.805733 2.460654 2.469949 0.000000 4.595763 4.401570 3.786900 4.382151 5.381499 6.757671 5.172460 7.325566 6.687886 2.923905 2.475396 4.918006 2.473272 3.773560 1.456238 1.411730 0.000000 3.801911 2.924703 2.878677 5.118909 5.469450 6.954316 6.332704 7.859450 7.695281 3.868875 4.315663 6.588562 2.543029 5.752204 1.442139 3.769597 2.482261 0.000000 5.769033 5.388133 4.952360 5.821353 6.791474 8.175559 6.573368 8.764756 8.095210 4.363942 3.792576 6.195199 3.794059 4.945489 2.504953 2.486312 1.440056 2.844106 0.000000 5.127090 4.248367 4.267073 6.345871 6.817464 8.293391 7.468569 9.165870 8.892859 4.999101 5.136629 7.536824 3.800359 6.530189 2.464575 4.247452 2.836300 1.392414 2.441980 0.000000 5.992269 5.335138 5.148003 6.654841 7.402579 8.846680 7.583209 9.580918 9.080300 5.211960 4.935462 7.377123 4.305771 6.198605 2.874765 3.752546 2.460287 2.464357 1.389282 1.435880 0.000000 2.847005 2.690199 2.427586 2.169194 1.106128 2.171562 3.353075 3.476729 3.933725 2.783056 4.161938 4.557406 2.865395 4.872057 4.176789 5.140317 5.178167 4.930356 6.515907 6.281915 6.981520 0.000000 2.241056 3.440825 2.689100 2.166691 1.108165 2.168754 3.155176 2.846581 3.536891 3.036243 4.401117 4.451812 3.294344 4.949361 4.701164 5.503918 5.664173 5.499315 7.044363 6.870714 7.558730 1.764412 0.000000 4.506457 4.925395 4.658714 3.505454 2.169871 1.105742 3.939144 2.194122 3.481509 4.759559 5.995085 5.365468 5.214004 6.222120 6.606914 7.222371 7.513671 7.389550 8.908283 8.761738 9.456227 2.522784 2.424878 0.000000 5.043575 5.134101 4.829341 2.920558 2.191048 1.108789 3.072292 2.177001 2.719064 4.170190 5.147233 4.333837 4.905041 5.195766 6.212997 6.392355 6.867494 7.186795 8.250698 8.473144 8.957268 2.470055 3.086994 1.781618 0.000000 4.652738 6.006591 5.195954 3.184897 2.722406 2.171523 2.970208 1.108012 2.183931 4.546561 5.468393 4.227232 5.408039 5.310497 6.813072 6.823709 7.430435 7.846815 8.861217 9.164163 9.629598 3.761861 2.599454 2.549720 3.088626 0.000000 6.029792 6.927603 6.316396 4.006557 3.496660 2.199096 3.507620 1.105831 2.181482 5.470100 6.283593 4.686013 6.435870 5.929522 7.833568 7.680524 8.381774 8.909132 9.818289 10.222068 10.643451 4.339540 3.812710 2.520627 2.560799 1.782156 0.000000 5.978983 7.195766 6.241386 3.353337 3.889313 3.469675 2.153895 2.190966 1.108318 4.547830 4.819041 2.689733 5.844028 4.037212 7.068363 6.202615 7.210157 8.368651 8.585770 9.525257 9.632656 4.905681 4.234962 4.342267 3.786351 2.452336 2.606637 0.000000 6.232992 6.895321 6.176510 3.225404 3.613390 2.892863 2.149735 2.175316 1.110878 4.469269 4.796938 2.823387 5.738579 4.104016 6.948636 6.163441 7.120360 8.229685 8.492008 9.388850 9.515458 4.380266 4.355805 3.851931 2.670923 3.080931 2.417769 1.768383 0.000000 6.416606 7.321691 6.327421 3.454049 4.716499 4.855779 2.184896 4.173211 2.659809 3.954510 3.443818 1.096771 5.380931 2.154646 6.233360 4.612851 5.890145 7.665030 7.098749 8.574651 8.335293 5.475586 5.291232 5.933507 4.848186 4.563151 4.790356 2.494939 2.754842 0.000000 6.326079 6.938361 5.965080 3.976490 5.497723 6.215774 3.458378 6.002955 4.675554 3.495119 2.185854 2.162360 4.631826 1.095805 4.918225 2.669925 4.080575 6.323958 5.014846 6.914601 6.360282 5.938032 6.036152 7.286590 6.186616 6.288211 6.842552 4.761680 4.860163 2.502389 0.000000 5.975941 6.177472 5.365210 4.680564 6.058973 7.182600 4.873344 7.384768 6.348567 3.487770 2.163342 4.035593 3.902406 2.658101 3.464180 1.097122 2.167729 4.646420 2.706479 4.881971 4.089788 6.151741 6.485724 8.133822 7.192540 7.576720 8.366402 6.651392 6.646054 4.735847 2.395617 0.000000 3.427270 2.250954 2.548963 5.274813 5.316004 6.774001 6.598965 7.791586 7.842257 4.231848 4.975559 7.069306 2.803860 6.400861 2.199226 4.661285 3.478208 1.092379 3.936093 2.151174 3.449135 4.672958 5.234595 7.051509 7.065702 7.734265 8.808620 8.567175 8.410386 8.163920 7.089358 5.612684 0.000000 6.689232 6.417953 5.917867 6.403672 7.518393 8.836194 6.966058 9.310932 8.487750 4.981205 4.116863 6.368995 4.657005 5.029157 3.488565 2.706835 2.185691 3.940223 1.096211 3.445494 2.165869 7.323892 7.825754 9.644290 8.861678 9.440242 10.344310 8.898390 8.824792 7.159737 4.856992 2.463078 5.032279 0.000000 5.715911 4.681344 4.906723 7.264951 7.592144 9.062107 8.447507 10.007592 9.835833 5.974344 6.207796 8.587701 4.691421 7.611840 3.454033 5.342770 3.931635 2.153294 3.427721 1.095363 2.191860 6.981507 7.579918 9.436394 9.258184 9.975868 11.051887 10.492226 10.344209 9.636836 8.009709 5.959265 2.467407 4.344879 0.000000 7.035572 6.336834 6.212043 7.731661 8.496011 9.934491 8.621743 10.664272 10.128539 6.282585 5.912267 8.338133 5.400751 7.106519 3.969565 4.645991 3.457767 3.446861 2.163228 2.195721 1.094994 8.060609 8.649262 10.543762 10.022973 10.713622 11.725436 10.659406 10.542235 9.258381 7.156745 4.799542 4.338945 2.508443 2.516444 0.000000 C18H15NO2 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 0 262.19809999999984 AuxInfo=1/0/N:8,21,6,20,9,19,5,18,12,14,16,7,17,11,4,15,10,13,3,1,2/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s7s8;s4;s10;s7;s3s10;s11s12;s13;s11;s15s16;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s9;s9;s12;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6139229 0.2303216 0.1740114 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= 63321 LenC2= 10937 LenP2D= 35748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.89D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.419681095288 -898.542042298676 -0.122361203387 -897.498662857227 1.043379441449 -898.697864399911 -1.199201542684 -898.455603367275 0.242261032636 -898.782147458392 -0.326544091116 -898.776669119842 0.005478338549 -898.838283933836 -0.061614813994 -898.876104899361 -0.037820965525 -898.876903806193 -0.000798906831 -898.877019106102 -0.000115299910 -898.877061023389 -0.000041917287 -898.877064036227 -0.000003012837 -898.876924257226 0.000139779001 -898.876929320746 -0.000005063521 -898.876924710598 0.000004610148 -898.876929324096 -0.000004613498 -898.876930013096 -0.000000689000 -898.876930033237 -0.000000020140 -898.876930034358 -0.000000001121 -898.876930034397 -0.000000000039 -898.876930034403 -0.000000000006 -898.876930034 22 8.944454144555e+02 -5.262568000317e+03 1.884112809985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.17D+03 2.61D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.28D+02 5.38D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.46D+00 1.20D-01. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.52D-03 4.03D-03. 78 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.73D-07 3.36D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.97D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.35D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.711 15.739 235.034 9.007 2.414 105.923 729.436 64.946 596.142 53.533 13.298 230.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4776.200S 2017-09-14T03:08:23.000+02:00 -18.79821 -18.79601 -14.20316 -9.96908 -9.94417 -9.94348 -9.93491 -9.93434 -9.92777 -9.92651 -9.92544 -9.92085 -9.91986 -9.91946 -9.91804 -9.91607 -9.91499 -9.90614 -9.89638 -9.89627 -9.89431 -1.10322 -0.94673 -0.82579 -0.79333 -0.76289 -0.75466 -0.72494 -0.70353 -0.68727 -0.67692 -0.66170 -0.62919 -0.59007 -0.58096 -0.56763 -0.54987 -0.53230 -0.50788 -0.48889 -0.48479 -0.47671 -0.45539 -0.44796 -0.44093 -0.43006 -0.42473 -0.41606 -0.40713 -0.39195 -0.38607 -0.38498 -0.37786 -0.37263 -0.36881 -0.35460 -0.34736 -0.34186 -0.33007 -0.32211 -0.31794 -0.31400 -0.29722 -0.28493 -0.27945 -0.27860 -0.27370 -0.26059 -0.24981 -0.23610 -0.23255 -0.22912 -0.19003 -0.13089 -0.10243 -0.05960 -0.04202 -0.01630 0.00494 0.06587 0.07843 0.08272 0.09114 0.09635 0.10409 0.10457 0.11147 0.11675 0.12274 0.12434 0.12894 0.13960 0.14859 0.15130 0.15938 0.16657 0.17363 0.17955 0.18511 0.18909 0.19141 0.19929 0.20511 0.20931 0.21761 0.21907 0.22662 0.23507 0.23893 0.24024 0.24847 0.25066 0.25895 0.26567 0.27022 0.27606 0.28471 0.29431 0.30062 0.30405 0.31204 0.31862 0.32113 0.32521 0.33541 0.34123 0.34662 0.34933 0.35510 0.35761 0.36226 0.36567 0.37228 0.37952 0.38298 0.38388 0.39274 0.39906 0.40101 0.40415 0.41586 0.42059 0.42794 0.43439 0.44848 0.45738 0.46597 0.47143 0.47842 0.49216 0.49545 0.50120 0.50494 0.51409 0.53874 0.54393 0.54721 0.55109 0.56342 0.57638 0.58283 0.58723 0.60827 0.61198 0.61846 0.63331 0.64147 0.65094 0.67761 0.68618 0.69714 0.74119 0.74677 0.75854 0.76435 0.78258 0.80106 0.80811 0.83374 0.84678 0.85688 0.86957 0.88229 0.89303 0.92674 0.94734 0.94936 0.96173 0.97668 0.97939 0.99156 1.00442 1.01081 1.03683 1.04353 1.08973 1.10204 1.11891 1.12391 1.15377 1.16481 1.17135 1.18224 1.19407 1.20514 1.21927 1.24627 1.25978 1.26266 1.32525 1.33342 1.36638 1.38874 1.41755 1.44569 1.45850 1.47717 1.65982 1.71740 22.25604 22.44218 22.50702 22.54123 22.55909 22.59630 22.61419 22.62074 22.63308 22.67081 22.68287 22.69189 22.70587 22.74958 22.75621 22.77593 22.78929 22.80454 31.34171 41.49006 41.53780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.194576 -0.204496 -0.021225 0.122409 -0.521264 -0.433336 0.290040 -0.420635 -0.535568 0.085309 0.518003 -0.388078 0.087338 -0.501028 0.220673 -0.807646 0.469305 -0.354326 -0.448951 -0.246705 -0.242207 0.241609 0.261478 0.216695 0.202597 0.211348 0.212960 0.229906 0.223307 0.239025 0.247418 0.250681 0.271887 0.249614 0.234107 0.234331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.194576 -0.204496 -0.021225 0.122409 -0.018177 -0.014044 0.290040 0.003674 -0.082355 0.085309 0.518003 -0.149053 0.087338 -0.253610 0.220673 -0.556965 0.469305 -0.082439 -0.199337 -0.012598 -0.007877 0.00000 1.83265498e-01 1.72319925e+00 -2.91129475e-01 3.56710719e+02 1.57391114e+01 2.35034425e+02 9.00721291e+00 2.41391432e+00 1.05922616e+02 -4.5608 -0.0004 -0.0003 0.0004 5.4066 7.9497 32.6151 69.4001 90.9109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3622 69.3682 90.8906 106.0126 125.3007 135.4559 177.9776 197.7642 220.7090 244.5480 274.7138 304.4258 320.3215 344.4621 361.9006 377.6787 429.3344 446.5610 458.3272 474.7941 502.6806 524.4862 540.0706 570.5669 591.8906 614.6701 625.6525 644.9059 685.8428 704.3700 746.7684 759.8810 764.0550 773.5978 796.5195 817.1777 843.6094 859.4585 867.7215 879.0037 904.7631 922.4035 934.0418 941.5306 970.2183 979.6981 981.5036 994.5401 999.9807 1032.7722 1082.3297 1095.2700 1104.2961 1137.6854 1141.3358 1164.7568 1180.5002 1191.2096 1201.5644 1207.2215 1208.6796 1253.9881 1256.8708 1278.4733 1282.4472 1295.0948 1314.1741 1335.2787 1344.7435 1352.9047 1358.0270 1371.8075 1379.4162 1405.0273 1421.0376 1430.1714 1444.0800 1453.5989 1464.9143 1471.3541 1475.2225 1484.2805 1535.6013 1554.6582 1592.1267 1619.9388 1633.2159 2954.2214 2972.3891 2979.8074 2983.3365 3009.4967 3033.0802 3046.3823 3053.1718 3117.4673 3122.6609 3127.5083 3141.2115 3144.2561 3161.4398 3178.0077 5.5347 3.4063 4.5785 7.0736 2.7218 4.1554 6.0175 7.5530 4.0087 4.5546 4.9792 3.0689 2.1336 5.1758 6.3708 3.6431 4.1540 3.4689 4.4891 3.3507 4.0038 3.6029 4.5232 3.7089 3.0215 3.6812 6.1237 5.4814 6.4526 9.4160 3.2540 1.4693 3.1555 4.9989 2.2611 1.6982 1.6027 5.2573 1.5211 2.9160 1.5659 2.6366 1.7217 5.1900 1.3726 2.3578 1.9232 1.3506 3.0324 2.2455 1.9292 2.5017 1.7608 1.1682 1.7797 1.5212 1.1649 1.5516 1.6582 2.4684 2.4450 1.4859 1.4965 1.5988 2.1162 2.4008 2.3611 1.5316 1.4704 4.8693 1.7281 2.1088 4.2514 2.8138 2.9464 5.9098 1.4470 1.1364 1.6761 1.1019 1.1103 2.7431 6.1635 7.3687 5.7147 6.6986 6.3264 1.0628 1.0634 1.0646 1.0636 1.0930 1.0959 1.0980 1.1039 1.0865 1.0913 1.0869 1.0902 1.0983 1.0966 1.0971 0.0034 0.0097 0.0223 0.0468 0.0252 0.0449 0.1123 0.1740 0.1151 0.1605 0.2214 0.1676 0.1290 0.3618 0.4916 0.3062 0.4511 0.4076 0.5556 0.4450 0.5961 0.5839 0.7773 0.7114 0.6237 0.8195 1.4123 1.3432 1.7883 2.7524 1.0692 0.4999 1.0854 1.7626 0.8452 0.6681 0.6720 2.2880 0.6748 1.3274 0.7552 1.3217 0.8850 2.7108 0.7613 1.3333 1.0916 0.7871 1.7866 1.4112 1.3315 1.7682 1.2651 0.8909 1.3659 1.2159 0.9564 1.2972 1.4106 2.1195 2.1045 1.3767 1.3929 1.5397 2.0506 2.3725 2.4025 1.6090 1.5666 5.2511 1.8777 2.3382 4.7662 3.2728 3.5055 7.1219 1.7779 1.4147 2.1192 1.4055 1.4237 3.5605 8.5631 10.4932 8.5348 10.3570 9.9425 5.4650 5.5357 5.5695 5.5773 5.8326 5.9401 6.0038 6.0631 6.2211 6.2697 6.2638 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