Gaussian 09 GINC-KIMIK2070 CBGUSER 000081252 EM64L-G09RevD.01 11-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19623.inp" -scrdir="/scratch/" chk=000081252.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 000081252 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 5 8 5 9 4 6 7 14 5 15 16 17 18 19 20 21 22 9 10 11 12 23 13 24 13 25 26 1.3625 1.3655 1.3149 1.374 1.5575 1.5309 1.5309 1.0979 1.4711 1.0974 1.0976 1.0956 1.0953 1.0945 1.095 1.0953 1.0951 1.387 1.3894 1.4022 1.399 1.0828 1.4025 1.085 1.4003 1.0875 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 6 6 7 3 3 3 5 5 15 1 1 2 3 3 3 17 17 18 3 3 3 20 20 21 1 1 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 6 7 14 7 14 14 5 15 16 15 16 16 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 8 11 11 12 23 23 13 24 24 13 25 25 12 26 26 103.5804 103.3087 111.6769 111.0679 108.3819 109.5875 107.8943 108.1058 114.5379 108.8567 109.0416 109.3747 108.6256 106.0659 115.6633 115.9392 128.3975 110.6884 111.246 111.5149 107.9057 107.0466 108.2656 110.638 111.2297 110.899 108.0296 107.7902 108.1241 107.787 127.4761 124.7368 109.6605 131.4335 118.906 115.6421 122.3316 122.0263 118.0161 121.3618 120.6221 121.4486 119.2524 119.299 121.2504 119.3291 119.4205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 9 9 5 5 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 3 3 15 15 16 16 1 1 10 10 1 1 9 9 2 2 8 8 8 8 23 23 9 9 24 24 10 10 25 25 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 8 8 5 5 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 9 10 1 4 8 11 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 2 11 2 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 0.0439 179.9955 -0.0296 179.9813 -0.0381 -179.9825 0.0163 -179.9967 -57.2536 179.9756 64.6829 -179.9181 57.311 -57.9816 61.4649 -61.306 -176.5986 -176.6344 -56.6719 64.3077 -53.128 66.8345 -172.186 64.3573 -175.6801 -54.7006 -57.9573 62.117 -177.5144 178.1788 -61.7469 58.6217 60.8259 -179.0998 -58.7312 -89.9524 89.9919 32.538 -147.5176 147.8845 -32.1712 0.0091 -179.9797 179.9986 0.0097 179.9775 -0.0103 -0.0098 -179.9977 -179.9884 -0.0029 -0.0024 179.9831 0.003 -179.9999 179.9909 -0.012 -0.0039 -179.9987 -179.9895 0.0157 0.0036 179.9984 -179.9935 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5066 LenP2D= 17406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00208 0.00342 0.00371 0.01833 0.02059 0.02072 0.02076 0.02095 0.02112 0.02131 0.02172 0.02204 0.02261 0.03428 0.03614 0.04179 0.04713 0.04991 0.05451 0.05460 0.05501 0.05558 0.05576 0.09641 0.11719 0.13337 0.15876 0.15946 0.16000 0.16001 0.16010 0.16016 0.16030 0.16037 0.16086 0.16176 0.16722 0.17453 0.21949 0.22015 0.22677 0.24495 0.25012 0.26685 0.28472 0.29530 0.29928 0.32612 0.33922 0.33968 0.33987 0.34200 0.34217 0.34240 0.34252 0.34321 0.34465 0.35118 0.35157 0.35439 0.35717 0.36892 0.40673 0.41874 0.44372 0.45518 0.45690 0.46689 0.48011 0.51611 0.61305 RFO step: Lambda=-9.01294563D-09. 1 2 0.00070329 0.00000031 0.00000024 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 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 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 2.73268 2.67117 2.50006 2.69361 2.95188 2.92043 2.92024 2.09487 2.81834 2.09290 2.08731 2.08900 2.09177 2.08811 2.09035 2.09204 2.08881 2.69092 2.64512 2.66357 2.67638 2.06571 2.67141 2.06662 2.69091 2.06968 2.06957 1.80977 1.84285 1.94280 1.91213 1.87493 1.94178 1.89504 1.89527 1.98391 1.89806 1.91723 1.90406 1.87491 1.88317 1.98729 2.02715 2.26869 1.93136 1.93244 1.95049 1.88368 1.88461 1.87885 1.94696 1.93436 1.93379 1.88426 1.88267 1.87932 1.88014 2.24301 2.16004 1.90473 2.28449 2.09396 2.01960 2.13396 2.12963 2.04828 2.10832 2.12659 2.12273 2.07862 2.08184 2.12176 2.08393 2.07749 0.00072 3.13186 0.00114 3.14017 -0.00223 -3.13158 0.00289 -3.14127 -1.08639 3.07212 1.01476 3.04175 0.91707 -1.14028 0.98608 -1.13860 3.08723 3.10908 -1.08624 1.00813 -1.03605 1.05181 -3.13700 1.04870 3.13656 -1.05225 -1.01566 1.08452 -3.11343 3.11189 -1.07112 1.01411 1.02727 3.12745 -1.07050 -1.12957 1.99954 0.99177 -2.16230 3.02877 -0.12530 -0.00252 3.14131 3.14149 0.00214 -3.14017 0.00170 -0.00153 3.14035 -3.14008 0.00200 -0.00129 3.14079 0.00019 3.14153 3.14150 -0.00035 0.00003 -3.14128 3.14113 -0.00018 0.00054 -3.14134 -3.14080 0.00051 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00006 -0.00002 -0.00001 0.00005 0.00005 0.00000 -0.00002 -0.00005 0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00041 -0.00041 -0.00039 -0.00041 -0.00042 -0.00040 -0.00040 -0.00041 -0.00039 -0.00041 -0.00042 -0.00039 -0.00039 -0.00040 -0.00038 -0.00039 -0.00040 -0.00037 -0.00045 -0.00045 -0.00043 -0.00042 -0.00042 -0.00040 -0.00044 -0.00045 -0.00043 0.00047 0.00047 0.00044 0.00044 0.00049 0.00049 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00016 0.00002 0.00006 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00003 -0.00001 0.00009 0.00001 0.00002 -0.00011 0.00001 -0.00002 0.00004 0.00002 -0.00005 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00005 -0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00025 0.00025 -0.00020 -0.00010 -0.00019 -0.00019 0.00005 0.00006 -0.00036 -0.00028 -0.00027 -0.00035 -0.00027 -0.00026 -0.00033 -0.00025 -0.00023 -0.00042 -0.00046 -0.00046 -0.00041 -0.00045 -0.00045 -0.00042 -0.00045 -0.00045 -0.00010 -0.00009 -0.00013 -0.00013 -0.00012 -0.00016 -0.00015 -0.00014 -0.00018 -0.00005 -0.00005 -0.00006 -0.00006 -0.00014 -0.00014 0.00010 0.00010 0.00001 0.00000 -0.00012 -0.00008 -0.00001 0.00003 0.00000 -0.00005 0.00001 -0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00016 0.00003 0.00004 0.00001 0.00007 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00025 0.00025 -0.00018 -0.00011 -0.00021 -0.00021 0.00008 0.00008 -0.00077 -0.00069 -0.00066 -0.00076 -0.00069 -0.00066 -0.00073 -0.00066 -0.00062 -0.00083 -0.00087 -0.00085 -0.00081 -0.00085 -0.00083 -0.00081 -0.00085 -0.00083 -0.00055 -0.00054 -0.00056 -0.00055 -0.00054 -0.00056 -0.00060 -0.00059 -0.00060 0.00042 0.00043 0.00038 0.00038 0.00034 0.00035 0.00007 0.00007 0.00000 0.00000 -0.00009 -0.00006 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 2.73253 2.67120 2.50010 2.69362 2.95195 2.92042 2.92022 2.09486 2.81833 2.09291 2.08731 2.08900 2.09177 2.08811 2.09036 2.09204 2.08882 2.69088 2.64513 2.66359 2.67638 2.06571 2.67141 2.06662 2.69092 2.06968 2.06957 1.80981 1.84282 1.94279 1.91215 1.87489 1.94177 1.89509 1.89525 1.98394 1.89805 1.91725 1.90399 1.87497 1.88314 1.98731 2.02712 2.26870 1.93137 1.93239 1.95052 1.88366 1.88461 1.87887 1.94697 1.93436 1.93381 1.88426 1.88266 1.87930 1.88010 2.24300 2.16008 1.90474 2.28450 2.09394 2.01958 2.13397 2.12964 2.04827 2.10834 2.12657 2.12272 2.07862 2.08185 2.12178 2.08391 2.07750 0.00097 3.13211 0.00096 3.14006 -0.00244 -3.13179 0.00297 -3.14118 -1.08715 3.07142 1.01410 3.04099 0.91638 -1.14094 0.98535 -1.13926 3.08661 3.10826 -1.08711 1.00728 -1.03686 1.05096 -3.13783 1.04789 3.13571 -1.05308 -1.01621 1.08398 -3.11399 3.11134 -1.07167 1.01355 1.02668 3.12686 -1.07111 -1.12915 1.99997 0.99215 -2.16191 3.02911 -0.12496 -0.00245 3.14138 3.14149 0.00214 -3.14027 0.00164 -0.00153 3.14037 -3.14007 0.00197 -0.00128 3.14076 0.00020 3.14155 3.14148 -0.00036 0.00001 -3.14132 3.14116 -0.00017 0.00054 -3.14131 -3.14081 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003972 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.661378e-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 1 1 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 5 8 5 9 4 6 7 14 5 15 16 17 18 19 20 21 22 9 10 11 12 23 13 24 13 25 26 1.4461 1.4135 1.323 1.4254 1.5621 1.5454 1.5453 1.1086 1.4914 1.1075 1.1046 1.1054 1.1069 1.105 1.1062 1.1071 1.1054 1.424 1.3997 1.4095 1.4163 1.0931 1.4137 1.0936 1.424 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 6 6 7 3 3 3 5 5 15 1 1 2 3 3 3 17 17 18 3 3 3 20 20 21 1 1 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 6 7 14 7 14 14 5 15 16 15 16 16 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 8 11 11 12 23 23 13 24 24 13 25 25 12 26 26 103.6922 105.5875 111.314 109.5568 107.4257 111.2558 108.5777 108.5907 113.6696 108.7509 109.8493 109.0945 107.4242 107.8974 113.8631 116.1471 129.9865 110.6587 110.7204 111.7548 107.9268 107.9804 107.6501 111.5526 110.8308 110.7982 107.9599 107.8689 107.6768 107.7238 128.515 123.761 109.1331 130.8915 119.9752 115.7147 122.2667 122.0186 117.3576 120.7978 121.8447 121.6234 119.0959 119.2807 121.5681 119.4004 119.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 5 5 9 9 5 5 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 3 3 15 15 16 16 1 1 10 10 1 1 9 9 2 2 8 8 8 8 23 23 9 9 24 24 10 10 25 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 8 8 5 5 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 9 10 1 4 8 11 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 2 11 2 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 0.041 179.4421 0.0655 179.9183 -0.1279 -179.4262 0.1658 -179.9814 -62.2453 176.0193 58.1416 174.2797 52.5443 -65.3334 56.4984 -65.2369 176.8854 178.1373 -62.2371 57.7618 -59.3614 60.2642 -179.7369 60.086 179.7116 -60.2895 -58.1928 62.1384 -178.3864 178.298 -61.3709 58.1043 58.8583 179.1895 -61.3353 -64.7198 114.5654 56.8244 -123.8904 173.5356 -7.1793 -0.1444 179.984 179.9941 0.1226 -179.9187 0.0975 -0.0874 179.9289 -179.9132 0.1145 -0.0738 179.954 0.0111 179.9963 179.9948 -0.02 0.0016 -179.9821 179.9735 -0.0102 0.0307 -179.9856 -179.9545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266455 0.000000 3.297070 3.417697 0.000000 2.402869 2.509136 1.557490 0.000000 1.362452 1.314863 2.548119 1.471084 0.000000 3.997890 3.345293 1.530950 2.555595 3.038003 0.000000 4.609907 4.767225 1.530928 2.546327 3.879034 2.501805 0.000000 1.365544 2.257023 4.388580 3.526580 2.143527 4.736219 5.806523 0.000000 2.223891 1.374027 4.435139 3.560435 2.109169 4.406441 5.875528 1.387014 0.000000 2.470593 3.592689 5.608597 4.822986 3.506461 5.982016 7.011502 1.389389 2.459749 0.000000 3.542525 2.530594 5.734574 4.922243 3.495208 5.486144 7.187842 2.402091 1.402168 2.857756 0.000000 3.671955 4.139677 6.660102 5.874650 4.448693 6.791558 8.121560 2.360108 2.787804 1.399048 2.442367 0.000000 4.081407 3.737247 6.714800 5.917226 4.446639 6.585479 8.199153 2.731481 2.404236 2.441768 1.402458 1.400255 0.000000 3.103750 3.799613 1.097888 2.170160 2.804941 2.140575 2.143311 4.211074 4.537732 5.256694 5.833829 6.387032 6.630200 0.000000 2.518839 3.311457 2.175996 1.097421 2.107026 3.492331 2.753326 3.806451 4.151578 4.951967 5.540727 6.140283 6.384319 2.495068 0.000000 3.253716 2.700009 2.178557 1.097647 2.097702 2.827354 2.761609 4.203576 3.945866 5.551356 5.199986 6.477130 6.335044 3.071832 1.753819 0.000000 4.890903 4.390638 2.174662 3.510476 4.064496 1.095561 2.695860 5.631906 5.365655 6.795771 6.384476 7.602819 7.428256 2.510327 4.327434 3.804340 0.000000 4.520273 3.386308 2.181452 2.789099 3.332551 1.095286 2.814767 5.186359 4.618103 6.511551 5.612560 7.225084 6.847829 3.064607 3.791342 2.619629 1.771372 0.000000 3.611065 2.824663 2.184177 2.853405 2.771053 1.094454 3.465219 4.080234 3.671100 5.257142 4.630845 5.940339 5.681304 2.459730 3.838700 3.265370 1.760988 1.774516 0.000000 4.671159 5.231159 2.173588 2.777835 4.161663 3.462730 1.095002 5.977815 6.247340 7.097563 7.619152 8.310927 8.536597 2.489049 2.531853 3.084174 3.710517 3.816797 4.318512 0.000000 5.142761 4.899912 2.181228 2.820287 4.194452 2.772367 1.095284 6.273777 6.145545 7.563184 7.405609 8.596427 8.531406 3.067402 3.131441 2.587639 3.043186 2.641151 3.808631 1.772311 0.000000 5.367731 5.539776 2.176974 3.505393 4.709603 2.742042 1.095140 6.519869 6.599754 7.670287 7.868381 8.765594 8.853566 2.479421 3.753226 3.780931 2.477023 3.176279 3.718973 1.769502 1.773483 0.000000 2.804424 4.424131 5.919787 5.200059 4.063115 6.486598 7.232017 2.170744 3.439946 1.082821 3.940521 2.176370 3.431294 5.417329 5.130386 6.031833 7.236011 7.117464 5.843671 7.179869 7.884972 7.857795 0.000000 4.398001 2.877965 6.152450 5.385460 4.068576 5.688118 7.555318 3.396721 2.174112 3.942667 1.084976 3.425025 2.166615 6.393460 6.120429 5.479619 6.567579 5.638105 4.845565 8.089483 7.643840 8.219435 5.025458 0.000000 4.595688 5.225929 7.636852 6.880914 5.482356 7.799133 9.088275 3.354903 3.875113 2.150998 3.418554 1.087457 2.152583 7.282371 7.074165 7.519450 8.568278 8.276580 6.931988 9.230508 9.609629 9.705871 2.504861 4.310950 0.000000 5.167754 4.660438 7.719861 6.943996 5.478635 7.480465 9.209219 3.818719 3.391886 3.417714 2.154769 2.153774 1.087316 7.654789 7.444114 7.302197 8.293309 7.689988 6.537519 9.585463 9.506017 9.844560 4.320836 2.487752 2.466528 0.000000 2.3964349 0.4097712 0.3780214 -9.91575 -9.91025 -9.90923 -9.90733 -9.90727 -9.90640 -9.88070 -9.87202 -1.07647 -0.87292 -0.79270 -0.74705 -0.70104 -0.68697 -0.64439 -0.61468 -0.58064 -0.56283 -0.54487 -0.51011 -0.47457 -0.46131 -0.44420 -0.43348 -0.41211 -0.40101 -0.38838 -0.38618 -0.36495 -0.35089 -0.34096 -0.33245 -0.32660 -0.32595 -0.31524 -0.30461 -0.29378 -0.28711 -0.28290 -0.23506 -0.22522 -0.21410 -0.05938 -0.02844 -0.00084 0.07459 0.09294 0.10583 0.11513 0.11932 0.12419 0.12547 0.13237 0.14296 0.14716 0.15263 0.15473 0.16211 0.17181 0.18343 0.19112 0.19604 0.21142 0.21408 0.22444 0.23291 0.23732 0.25756 0.26334 0.26487 0.27328 0.28123 0.28213 0.30737 0.30994 0.32128 0.32675 0.33288 0.33908 0.34340 0.35095 0.36257 0.37214 0.37431 0.38565 0.39171 0.39750 0.40408 0.41033 0.41813 0.43958 0.44280 0.45074 0.47352 0.48224 0.48934 0.50022 0.52523 0.54166 0.57121 0.59880 0.60377 0.62426 0.63504 0.65688 0.68346 0.69281 0.71316 0.72172 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83974 -13.99999 -9.99026 -9.96132 -9.93323 -9.91575 -9.91025 -9.90923 -9.90733 -9.90727 -9.90640 -9.88070 -9.87202 -1.07647 -0.87292 -0.79270 -0.74705 -0.70104 -0.68697 -0.64439 -0.61468 -0.58064 -0.56283 -0.54487 -0.51011 -0.47457 -0.46131 -0.44420 -0.43348 -0.41211 -0.40101 -0.38838 -0.38618 -0.36495 -0.35089 -0.34096 -0.33245 -0.32660 -0.32595 -0.31524 -0.30461 -0.29378 -0.28711 -0.28290 -0.23506 -0.22522 -0.21410 -0.05938 -0.02844 -0.00084 0.07459 0.09294 0.10583 0.11513 0.11932 0.12419 0.12547 0.13237 0.14296 0.14716 0.15263 0.15473 0.16211 0.17181 0.18343 0.19112 0.19604 0.21142 0.21408 0.22444 0.23291 0.23732 0.25756 0.26334 0.26487 0.27328 0.28123 0.28213 0.30737 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0.25415 0.51532 0.27634 0.51350 0.27082 0.51556 0.24849 0.51623 0.26695 0.51440 0.27134 0.51475 0.26090 0.51641 0.22596 0.51710 0.22669 0.51901 0.24579 0.51902 0.24676 -0.0369 -1.1998 -0.5050 1.3023 -65.6314 -76.9386 -79.0253 1.0434 -1.9326 -0.0349 8.2337 -3.0735 -5.1602 1.0434 -1.9326 -0.0349 58.6113 -8.0605 7.4170 26.3185 -0.1092 -6.5169 1.0024 -3.7469 -0.2028 4.2382 -3217.6135 -486.9338 -246.1983 5.7463 -37.3054 10.9762 12.7817 2.3238 2.4594 -608.7467 -613.9145 -130.3165 17.4006 -11.3489 -2.2662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321486 0.000000 3.120884 3.618432 0.000000 2.493234 2.551545 1.562068 0.000000 1.446074 1.322973 2.556343 1.491404 0.000000 3.788291 3.705129 1.545423 2.565794 3.085316 0.000000 4.478464 4.945804 1.545323 2.538532 3.888021 2.551066 0.000000 1.413521 2.321637 4.346429 3.646752 2.248745 4.679562 5.787982 0.000000 2.291562 1.425398 4.571866 3.664342 2.189854 4.634101 6.012974 1.423971 0.000000 2.534063 3.664100 5.523432 4.963843 3.626915 5.839590 6.950269 1.399737 2.490442 0.000000 3.624568 2.578542 5.916247 5.023485 3.575501 5.795186 7.368210 2.453562 1.409499 2.906634 0.000000 3.748601 4.209142 6.658513 6.012868 4.566049 6.775987 8.134622 2.384411 2.807105 1.416281 2.476639 0.000000 4.164379 3.794301 6.821444 6.036793 4.545996 6.756879 8.312427 2.770671 2.411724 2.479600 1.413651 1.423967 0.000000 2.762178 3.944520 1.108559 2.169357 2.757465 2.169988 2.170071 4.036897 4.595055 5.022774 5.949307 6.266286 6.651482 0.000000 2.738322 3.258338 2.186068 1.107517 2.128743 3.512064 2.700714 3.994202 4.220313 5.203858 5.589671 6.343260 6.501816 2.520335 0.000000 3.400445 2.675743 2.198137 1.104556 2.104971 2.795961 2.821553 4.350101 4.021214 5.729805 5.253046 6.627991 6.431248 3.088908 1.788441 0.000000 4.564006 4.742556 2.194490 3.530229 4.081177 1.105450 2.802502 5.458699 5.547920 6.488268 6.669858 7.451479 7.529176 2.515493 4.356532 3.820780 0.000000 4.490885 3.864215 2.196380 2.839043 3.486568 1.106918 2.811293 5.306636 4.990734 6.559877 6.066005 7.388763 7.178635 3.097907 3.819649 2.618167 1.789012 0.000000 3.347306 3.134295 2.207975 2.818125 2.758271 1.104982 3.522742 3.960367 3.846641 5.060818 4.901253 5.876967 5.809996 2.532981 3.844093 3.130551 1.788054 1.785486 0.000000 4.581651 5.325136 2.206249 2.784290 4.155964 3.522086 1.106168 5.967809 6.331088 7.068994 7.725654 8.326016 8.606675 2.521479 2.481786 3.185832 3.814845 3.836078 4.384560 0.000000 5.096454 5.089900 2.197803 2.806177 4.225734 2.821932 1.107061 6.326032 6.319090 7.586662 7.616128 8.679448 8.691617 3.099018 3.055674 2.638057 3.178136 2.629503 3.838498 1.790085 0.000000 5.169815 5.780811 2.196100 3.511443 4.731088 2.794605 1.105351 6.457797 6.764955 7.530092 8.099340 8.734042 8.979624 2.525837 3.726574 3.835354 2.591164 3.149056 3.815776 1.787668 1.786205 0.000000 2.869299 4.506734 5.754718 5.359230 4.197624 6.212741 7.094572 2.188126 3.484686 1.093126 3.999744 2.200555 3.478230 5.070576 5.460329 6.252935 6.745172 7.047910 5.525203 7.112736 7.852294 7.591330 0.000000 4.473201 2.905831 6.403557 5.456947 4.120798 6.140578 7.799814 3.450887 2.182002 4.000231 1.093609 3.474995 2.196763 6.598335 6.093118 5.471556 7.049752 6.225859 5.268190 8.223932 7.903323 8.557885 5.093331 0.000000 4.678507 5.303342 7.612156 7.031152 5.610410 7.737297 9.077740 3.384408 3.902061 2.171159 3.457291 1.095226 2.180077 7.130813 7.310248 7.690205 8.344594 8.399900 6.827728 9.235248 9.676554 9.630715 2.528609 4.367653 0.000000 5.258794 4.725265 7.861899 7.068417 5.583136 7.709285 9.356850 3.865540 3.408983 3.458379 2.172061 2.177312 1.095170 7.718368 7.551556 7.393759 8.466931 8.076223 6.727798 9.676504 9.697290 10.019540 4.368799 2.528413 2.491107 0.000000 2.2874838 0.3953926 0.3725569 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5057 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.40D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.921914640369 -555.961357357959 -0.039442717590 -556.128171730965 -0.166814373006 -555.641272265655 0.486899465310 -556.140243640451 -0.498971374795 -556.192201495636 -0.051957855185 -556.192724917815 -0.000523422179 -556.192735411693 -0.000010493878 -556.192744004798 -0.000008593104 -556.192721905840 0.000022098958 -556.192721941547 -0.000000035707 -556.192722010885 -0.000000069339 -556.192722060591 -0.000000049706 -556.192722068182 -0.000000007591 -556.192722068587 -0.000000000405 -556.192722068602 -0.000000000015 -556.192722068616 -0.000000000013 -556.192722069 17 5.543503501714e+02 -2.812471190784e+03 9.428038556566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45372481e-02 -4.72054493e-01 -1.98678240e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005006335 -0.039036784 -0.007030046 -0.021334522 0.017893009 0.008958778 -0.000309098 0.005040089 -0.001332640 -0.014391617 -0.000562940 0.003520573 -0.045994902 0.018364680 0.014741354 0.003218243 0.000900899 -0.003636878 0.001679836 -0.005393537 0.003167001 0.032921624 -0.023754166 -0.012230204 0.035557616 0.022621786 -0.003603155 -0.000385258 -0.004537331 -0.000693151 0.003681870 0.007549944 0.000681764 0.008430897 -0.012134033 -0.004122614 0.001323218 0.013353246 0.002332191 0.003181930 -0.005951045 -0.003797459 0.000236460 -0.006240578 0.000674730 -0.001631964 0.005618711 0.001591626 -0.005096330 0.000086702 -0.004742367 -0.000537401 0.004971508 0.004587975 0.006171010 0.002997452 -0.000524402 -0.002721703 -0.006776217 0.003590567 -0.002370668 0.005076269 0.004633241 -0.003452129 0.000854109 -0.005038959 -0.000499818 -0.006995560 -0.001272176 -0.001599175 0.006003407 0.001465506 0.004440116 -0.002730310 -0.001485135 0.004488101 0.002780690 -0.000436122 0.045994902 0.011391304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.206216957673 -556.206245816589 -0.000028858916 -556.206245740176 0.000000076413 -556.206245934184 -0.000000194008 -556.206246000479 -0.000000066295 -556.206246005521 -0.000000005041 -556.206246005768 -0.000000000247 -556.206246005813 -0.000000000045 -556.206246005810 0.000000000003 -556.206246006 9 5.534222727009e+02 -2.787377910805e+03 9.309069125104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830282 -14.007418 -9.995136 -9.967449 -9.941532 -9.921493 -9.917093 -9.915921 -9.914474 -9.913345 -9.912162 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-0.00916 0.03998 -0.06093 -0.03559 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85918 0.95966 0.90667 1.02514 1.17723 1.20139 0.22159 0.36030 0.41793 1.15983 0.83020 0.89261 0.76800 0.91153 1.06974 0.92517 -0.03042 0.24621 0.28725 1.17437 0.81421 0.72715 0.54560 0.85501 0.89315 0.84949 0.03105 0.08032 0.06291 1.17424 0.81414 0.72439 0.67833 0.84235 0.94934 0.89981 0.08743 0.20401 0.12627 1.17461 0.81381 0.79533 0.35323 0.92450 0.76248 0.78228 -0.11219 0.12639 0.19373 1.17426 0.81433 0.72447 0.69800 0.92471 0.87702 0.90330 0.23603 0.15158 0.19659 1.17426 0.81432 0.72534 0.69411 0.86961 0.91604 0.91622 0.14408 0.22934 0.22182 1.17438 0.81388 0.77120 0.30698 0.78111 0.90796 0.87135 -0.06077 0.04396 0.14764 1.17433 0.81397 0.76320 0.38041 0.88671 0.88754 0.83064 -0.06392 0.09615 0.20068 1.17434 0.81413 0.74778 0.55910 0.89498 0.92254 0.81336 0.03614 0.18268 0.22642 1.17438 0.81408 0.75163 0.55980 0.89765 0.92002 0.79746 0.03486 0.18630 0.20878 1.17442 0.81416 0.75544 0.52476 0.91553 0.88843 0.79445 0.09494 0.03235 0.21882 1.17441 0.81417 0.75427 0.52463 0.92551 0.88663 0.79202 0.13004 0.03199 0.19098 0.51569 0.25955 0.50792 0.26592 0.50768 0.25459 0.51106 0.27715 0.50942 0.28340 0.51136 0.25372 0.51141 0.27327 0.51011 0.27926 0.51067 0.26794 0.51153 0.23633 0.51242 0.23282 0.51515 0.25456 0.51530 0.25515 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.261539 -0.060124 -0.033248 -0.500306 0.185835 -0.700285 -0.705142 0.242289 0.030286 -0.371469 -0.344943 -0.213309 -0.224652 0.224767 0.226155 0.237728 0.211787 0.207175 0.234915 0.215317 0.210629 0.221387 0.252145 0.254760 0.230289 0.229551 0.00000 -7.28649847e-02 -3.78695236e-01 -2.78634408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1852 -0.9625 -0.7082 1.2093 -64.1925 -77.5758 -79.3512 0.8379 -2.4251 0.6697 9.5140 -3.8693 -5.6447 0.8379 -2.4251 0.6697 57.9206 -12.0200 1.7354 22.7284 1.3637 -6.1815 2.9216 -8.0399 -1.7386 8.8686 -3275.4752 -454.3920 -326.5120 -0.6117 -39.5880 -9.4021 -17.4548 4.3228 -35.1466 -617.4375 -630.4834 -130.3010 22.1792 -9.6108 -8.3175 0 -556.206246 4.743E-9 9.733E-6 7.0734112,-2.8767087,-4.1967025,0.6229486,-1.8029839,0.49792 C01 [X(C11H13N1O1)] -0.072865 -0.3786952 -0.2786344 @ -0.000013440 0.000042836 -0.000000201 0.000013795 0.000015356 -0.000006987 -0.000013596 0.000007798 -0.000013804 0.000018967 0.000001382 -0.000004983 0.000001405 -0.000052190 -0.000000907 0.000001011 -0.000000653 0.000002138 0.000010254 0.000001748 -0.000000613 -0.000003257 -0.000010517 0.000004359 -0.000015561 -0.000001118 0.000011511 0.000006862 -0.000002835 -0.000004792 0.000008606 -0.000000375 0.000006606 -0.000002990 -0.000007503 -0.000004152 -0.000002573 0.000003917 0.000005311 -0.000000870 -0.000000484 0.000001970 0.000002053 -0.000005246 0.000001198 -0.000003494 -0.000004296 0.000004040 0.000001376 0.000004312 -0.000000240 -0.000005189 0.000000847 0.000004569 0.000000033 0.000006180 0.000004053 -0.000002975 -0.000004046 -0.000005442 0.000001335 -0.000000630 -0.000000390 -0.000003468 0.000004126 -0.000004087 -0.000001594 0.000001199 -0.000005038 0.000001789 -0.000002354 0.000004578 0.000000959 0.000001697 -0.000001905 0.000000561 0.000000850 0.000003205 162.12379999999996 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000081252 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10273.inp" -scrdir="/scratch/" chk=000081252-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 000081252 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000111 0.000037 0.035199 0.012972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.550781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.8424906015 156 364 156 47 47 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 26 26 26 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 0 162.12379999999996 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321486 0.000000 3.120883 3.618432 0.000000 2.493234 2.551546 1.562067 0.000000 1.446073 1.322974 2.556343 1.491404 0.000000 3.788290 3.705130 1.545423 2.565794 3.085317 0.000000 4.478464 4.945805 1.545324 2.538532 3.888021 2.551066 0.000000 1.413521 2.321637 4.346429 3.646753 2.248745 4.679562 5.787982 0.000000 2.291562 1.425399 4.571866 3.664343 2.189855 4.634102 6.012975 1.423971 0.000000 2.534063 3.664100 5.523431 4.963844 3.626915 5.839590 6.950269 1.399736 2.490442 0.000000 3.624568 2.578541 5.916247 5.023486 3.575501 5.795187 7.368210 2.453562 1.409499 2.906634 0.000000 3.748600 4.209142 6.658512 6.012868 4.566048 6.775987 8.134622 2.384411 2.807104 1.416280 2.476640 0.000000 4.164379 3.794301 6.821443 6.036794 4.545996 6.756879 8.312427 2.770671 2.411723 2.479600 1.413652 1.423967 0.000000 2.762178 3.944520 1.108559 2.169356 2.757465 2.169987 2.170072 4.036897 4.595055 5.022774 5.949306 6.266285 6.651482 0.000000 2.738321 3.258337 2.186068 1.107516 2.128743 3.512064 2.700714 3.994202 4.220313 5.203857 5.589671 6.343259 6.501815 2.520335 0.000000 3.400445 2.675744 2.198137 1.104556 2.104971 2.795962 2.821553 4.350102 4.021215 5.729805 5.253047 6.627992 6.431248 3.088908 1.788441 0.000000 4.564005 4.742555 2.194490 3.530228 4.081176 1.105449 2.802502 5.458699 5.547920 6.488267 6.669858 7.451478 7.529175 2.515492 4.356531 3.820780 0.000000 4.490885 3.864215 2.196380 2.839043 3.486568 1.106918 2.811293 5.306635 4.990734 6.559876 6.066005 7.388763 7.178635 3.097907 3.819649 2.618167 1.789013 0.000000 3.347306 3.134295 2.207975 2.818125 2.758271 1.104982 3.522742 3.960367 3.846641 5.060817 4.901253 5.876967 5.809995 2.532980 3.844093 3.130551 1.788054 1.785487 0.000000 4.581651 5.325136 2.206250 2.784289 4.155964 3.522086 1.106168 5.967810 6.331088 7.068994 7.725654 8.326016 8.606675 2.521480 2.481787 3.185832 3.814844 3.836078 4.384560 0.000000 5.096453 5.089900 2.197803 2.806177 4.225734 2.821932 1.107061 6.326032 6.319091 7.586662 7.616128 8.679448 8.691617 3.099019 3.055674 2.638057 3.178136 2.629504 3.838498 1.790084 0.000000 5.169814 5.780811 2.196101 3.511442 4.731088 2.794605 1.105351 6.457797 6.764955 7.530092 8.099339 8.734041 8.979623 2.525837 3.726575 3.835354 2.591163 3.149055 3.815776 1.787668 1.786205 0.000000 2.869299 4.506733 5.754717 5.359230 4.197623 6.212741 7.094572 2.188126 3.484686 1.093126 3.999744 2.200555 3.478230 5.070576 5.460329 6.252935 6.745171 7.047910 5.525202 7.112736 7.852294 7.591329 0.000000 4.473201 2.905830 6.403557 5.456947 4.120798 6.140578 7.799814 3.450887 2.182002 4.000231 1.093608 3.474995 2.196763 6.598334 6.093117 5.471556 7.049751 6.225859 5.268189 8.223932 7.903323 8.557884 5.093330 0.000000 4.678508 5.303342 7.612156 7.031153 5.610410 7.737297 9.077741 3.384408 3.902061 2.171160 3.457292 1.095227 2.180077 7.130813 7.310248 7.690206 8.344594 8.399901 6.827728 9.235248 9.676555 9.630715 2.528610 4.367653 0.000000 5.258794 4.725265 7.861898 7.068417 5.583136 7.709284 9.356850 3.865539 3.408983 3.458378 2.172060 2.177312 1.095170 7.718367 7.551556 7.393759 8.466930 8.076223 6.727798 9.676504 9.697290 10.019540 4.368799 2.528413 2.491106 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:6,7,13,12,11,10,4,3,9,8,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2874841 0.3953926 0.3725569 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= 5460 NPrTT= 27807 LenC2= 5057 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.40D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.952956464923 -555.981860870812 -0.028904405888 -556.139382221973 -0.157521351161 -555.562724517114 0.576657704859 -556.141769283112 -0.579044765998 -556.205525862450 -0.063756579338 -556.206047332062 -0.000521469613 -556.206160511716 -0.000113179654 -556.206174908911 -0.000014397195 -556.206176991009 -0.000002082097 -556.206237326772 -0.000060335763 -556.206237470123 -0.000000143351 -556.206237420996 0.000000049127 -556.206237520689 -0.000000099693 -556.206237525478 -0.000000004788 -556.206237525597 -0.000000000119 -556.206237525622 -0.000000000025 -556.206237525616 0.000000000006 -556.206237526 18 5.534223482843e+02 -2.787378053922e+03 9.309069775105e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930975. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 3.28D+02 1.35D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 9.11D+01 1.69D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 4.79D-01 8.77D-02. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.38D-04 1.15D-03. 45 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.51D-08 1.67D-05. 6 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 1.20D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 5.26D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.819 -0.932 117.020 14.188 3.077 77.854 309.766 -9.212 253.612 37.151 10.882 122.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.800S 2017-06-11T13:32:38.000+02:00 -18.83028 -14.00742 -9.99514 -9.96745 -9.94153 -9.92149 -9.91709 -9.91592 -9.91448 -9.91335 -9.91215 -9.88642 -9.88137 -1.02603 -0.85418 -0.78441 -0.74288 -0.68955 -0.68658 -0.64138 -0.61557 -0.56342 -0.55937 -0.53632 -0.50904 -0.46788 -0.45094 -0.43292 -0.42520 -0.40774 -0.40276 -0.38796 -0.38312 -0.35936 -0.35294 -0.34100 -0.33437 -0.32768 -0.31821 -0.31177 -0.30155 -0.29530 -0.28833 -0.28338 -0.23618 -0.22291 -0.21628 -0.06388 -0.03495 -0.00807 0.05798 0.08913 0.09286 0.10426 0.11016 0.11721 0.12188 0.12750 0.13376 0.14028 0.14503 0.14700 0.15517 0.16125 0.16460 0.18439 0.18933 0.19261 0.20200 0.21651 0.22319 0.22624 0.24677 0.25694 0.26312 0.26542 0.27616 0.28207 0.29751 0.30764 0.31916 0.32744 0.33131 0.33854 0.34303 0.34675 0.35879 0.36495 0.37365 0.37803 0.39095 0.39649 0.40028 0.40172 0.40792 0.42331 0.43152 0.43991 0.45561 0.47136 0.47856 0.49025 0.50829 0.54302 0.56842 0.58885 0.60312 0.60762 0.61704 0.64555 0.66539 0.68483 0.69564 0.71811 0.77361 0.80812 0.84382 0.88947 0.89878 0.91131 0.92188 0.94235 0.96127 0.98190 1.01023 1.03524 1.04498 1.07666 1.08612 1.10816 1.12751 1.13217 1.15598 1.17102 1.18865 1.22042 1.24922 1.27959 1.31305 1.41636 1.45092 1.47464 1.75512 22.32323 22.43210 22.51865 22.55076 22.56288 22.62021 22.63528 22.64594 22.65681 22.66969 22.76097 31.54355 41.52485 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.261525 -0.060117 -0.033167 -0.500259 0.185719 -0.700191 -0.705120 0.242206 0.030323 -0.371427 -0.344906 -0.213317 -0.224686 0.224732 0.226175 0.237716 0.211768 0.207137 0.234892 0.215303 0.210620 0.221365 0.252152 0.254738 0.230301 0.229567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.261525 -0.060117 0.191566 -0.036368 0.185719 -0.046393 -0.057832 0.242206 0.030323 -0.119276 -0.090168 0.016984 0.004882 0.00000 -7.77656562e-02 4.48038680e-01 1.39684645e-01 1.85818750e+02 -9.32158782e-01 1.17019555e+02 1.41881858e+01 3.07690140e+00 7.78540260e+01 -3.0396 -0.0004 -0.0003 0.0003 6.4956 7.9282 31.9332 49.0852 69.7218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8238 49.0760 69.7195 162.3080 203.6990 226.5300 252.3310 267.7391 289.7406 312.4076 392.5929 408.1460 434.1109 469.3139 524.2850 576.2294 610.3041 645.9707 715.3636 752.9732 764.0227 792.8404 814.3521 826.0473 860.7749 861.8641 896.9922 922.8543 939.8988 941.8745 960.4245 980.2618 1002.6667 1079.3706 1090.2959 1128.3748 1136.6120 1159.9480 1174.0192 1188.5523 1226.4012 1254.4379 1278.4650 1286.3446 1328.0993 1337.4961 1381.8049 1399.0099 1401.9299 1436.2150 1442.1620 1458.3270 1466.4863 1471.4253 1482.2816 1484.5060 1552.4424 1613.3161 1621.1721 2969.4707 2974.5225 2989.4349 2993.4448 3062.0650 3066.2770 3071.7804 3075.6272 3077.4174 3138.5126 3155.7407 3173.0245 3180.5252 3.2842 3.4576 3.4691 4.2548 1.0633 1.1564 6.2126 2.6262 2.4576 4.0090 2.6117 1.9839 2.8659 4.7002 5.9767 3.8631 7.1069 5.6702 5.0073 2.1731 1.8711 5.0455 2.8894 6.2113 5.5193 1.4270 1.7531 1.1954 1.9337 1.3952 1.4984 1.3049 2.0536 2.3339 2.2033 2.3320 1.8450 1.2761 1.8758 2.6867 2.0638 1.8665 1.4317 1.3529 1.3474 1.5221 1.2108 1.2136 4.2431 3.1333 1.1084 2.6589 1.0473 1.0521 1.0495 1.0523 9.0900 7.9342 8.0277 1.0356 1.0364 1.0827 1.0631 1.0996 1.0995 1.0998 1.0982 1.0993 1.0862 1.0913 1.0957 1.0992 0.0020 0.0049 0.0099 0.0660 0.0260 0.0350 0.2331 0.1109 0.1216 0.2305 0.2372 0.1947 0.3182 0.6099 0.9679 0.7557 1.5596 1.3940 1.5097 0.7259 0.6435 1.8686 1.1290 2.4972 2.4094 0.6245 0.8311 0.5998 1.0065 0.7292 0.8143 0.7388 1.2164 1.6020 1.5431 1.7494 1.4044 1.0116 1.5233 2.2362 1.8289 1.7305 1.3787 1.3189 1.4002 1.6042 1.3621 1.3994 4.9135 3.8080 1.3582 3.3316 1.3270 1.3420 1.3587 1.3663 12.9075 12.1672 12.4307 5.3800 5.4026 5.7008 5.6125 6.0748 6.0908 6.1143 6.1209 6.1338 6.3038 6.4030 6.4998 6.5515 0.0528 0.3500 0.7104 2.6200 0.1930 0.5439 0.3261 2.8714 0.3666 0.6514 1.5424 1.3519 4.1848 1.0505 0.3221 0.1921 0.9302 1.0674 2.2547 47.0110 62.3052 58.0398 0.2202 10.5758 3.6482 0.1794 6.7448 6.8531 4.3820 5.4077 0.1576 0.0147 12.4562 24.5179 3.5420 7.3632 20.7309 5.3767 30.4999 8.0768 31.4986 4.2026 2.5628 1.9214 5.2140 0.6352 16.8401 16.4846 5.3107 33.3602 8.1993 4.3251 0.4563 6.1441 9.9864 19.2968 81.9294 9.5236 4.4525 39.4017 23.6286 6.5424 20.3842 15.2744 6.0505 23.9844 67.4574 65.0607 3.2127 14.0419 12.3016 11.8186 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.06 0.12 0.04 -0.04 -0.09 0.00 0.06 -0.06 0.00 -0.09 0.01 0.00 -0.06 0.01 0.05 0.25 0.08 -0.02 -0.06 -0.06 -0.03 -0.03 0.07 0.02 -0.02 -0.06 -0.06 -0.02 0.14 0.05 0.01 -0.14 -0.03 0.01 0.06 0.02 0.02 -0.08 -0.04 0.12 -0.22 0.00 -0.19 -0.08 0.00 -0.12 0.12 0.03 0.35 0.02 0.11 0.20 0.24 0.06 0.36 0.10 -0.05 -0.20 -0.17 0.01 -0.13 0.10 -0.02 0.05 -0.12 -0.10 -0.03 0.24 0.09 0.02 -0.24 -0.05 0.02 0.11 0.04 0.04 -0.13 0.01 0.05 -0.11 -0.04 0.04 -0.07 0.03 0.01 -0.01 -0.02 0.08 -0.07 -0.01 0.06 -0.11 0.25 0.07 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