Gaussian 09 GINC-KIMIK2028 CBGUSER 000106307 EM64L-G09RevD.01 31-Jul-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 272.2160999999998 1 1 AuxInfo=1/0/N:12,13,15,7,22,20,21,18,19,14,16,8,11,9,10,17,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ONNC3C3C3CC3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s4;s8;s9;s5s10;s7;s9;s6;s10;s3s14;s3;s17;s17;s18;s19;s20s21;s7;s7;s8;s11;s12;s12;s12;s14;s13;s13;s13;s15;s15;s15;s16;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14688.inp" -scrdir="/scratch/" chk=000106307.chk nprocshared=4 mem=7GB #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 000106307 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 16 14 14 12 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 5 6 4 6 7 16 17 38 5 8 11 14 12 23 24 9 25 10 13 11 15 26 27 28 29 31 32 33 16 30 34 35 36 37 18 19 20 39 21 40 22 41 22 42 43 1.3846 1.3692 1.3779 1.3143 1.4337 1.3621 1.4014 1.0149 1.3965 1.3929 1.3885 1.4135 1.5156 1.0936 1.0962 1.4025 1.0843 1.4044 1.4964 1.4015 1.4967 1.0832 1.0949 1.0943 1.0947 1.0957 1.0947 1.0948 1.3745 1.0868 1.0948 1.0958 1.0949 1.0822 1.3995 1.3994 1.3949 1.0873 1.3949 1.0845 1.3946 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 4 4 6 16 16 17 2 2 5 1 1 4 1 1 2 2 2 2 12 12 23 4 4 9 8 8 10 9 9 11 5 5 10 7 7 7 27 27 28 9 9 9 31 31 32 6 6 16 10 10 10 34 34 35 3 3 14 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 6 7 7 17 38 38 5 8 8 4 11 11 2 14 14 12 23 24 23 24 24 9 25 25 10 13 13 11 15 15 10 26 26 27 28 29 28 29 29 31 32 33 32 33 33 16 30 30 34 35 36 35 36 36 14 37 37 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 102.4084 104.9511 126.8036 128.2452 128.4532 115.8893 115.657 107.8694 131.0673 121.0633 109.0832 127.5844 123.3324 115.6879 122.3199 121.9923 109.4499 111.7771 109.2305 111.4408 109.4814 105.3566 116.5898 121.8131 121.5969 121.6226 118.1032 120.2742 121.8109 120.1862 118.0028 115.5809 121.553 122.8661 111.1961 110.3152 111.312 108.0972 107.6852 108.1052 111.7451 110.6491 110.6539 107.0552 107.0532 109.5483 127.1515 118.0688 114.77 110.6663 111.702 110.66 107.0555 109.5591 107.0619 124.4004 117.0265 118.5729 120.3325 120.309 119.3585 120.3214 120.5217 119.1569 120.3114 123.0451 116.6435 120.0003 120.0026 119.997 120.0049 120.0506 119.9444 120.0035 120.0013 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 6 6 7 7 4 4 7 7 4 4 4 6 6 6 17 17 38 38 16 16 38 38 2 2 8 8 2 2 5 5 1 1 4 4 1 1 2 2 2 2 2 23 23 23 24 24 24 4 4 25 25 8 8 13 13 8 8 8 10 10 10 9 9 15 15 9 9 9 11 11 11 6 6 30 30 3 3 19 19 3 3 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 6 6 4 4 4 4 6 6 6 6 7 7 7 7 7 7 16 16 16 16 17 17 17 17 5 5 5 5 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 11 2 14 5 8 5 8 1 14 1 14 12 23 24 12 23 24 14 37 14 37 18 19 18 19 1 11 1 11 9 25 9 25 10 26 10 26 16 30 16 30 27 28 29 27 28 29 27 28 29 10 13 10 13 11 15 11 15 31 32 33 31 32 33 5 26 5 26 34 35 36 34 35 36 3 37 3 37 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -0.004 -179.9914 0.0011 179.9931 -0.0046 179.9888 -179.9592 0.0343 0.0022 -179.9898 179.9559 -0.0361 89.9889 -146.0566 -29.8638 -89.9552 33.9993 150.1921 179.5556 -0.6099 -0.1628 179.6716 179.9565 -0.0252 -0.3245 179.6938 0.0056 179.9936 -179.9887 -0.0006 179.9989 -0.1598 -0.0084 179.8329 179.9953 -0.0007 0.0095 -179.9864 -1.0999 -179.9056 178.8916 0.0859 -58.7257 -178.6487 61.3428 177.1227 57.1997 -62.8088 60.9729 -58.95 -178.9585 0.0084 -179.9773 -179.8333 0.181 0.0006 179.9425 179.986 -0.072 -0.0331 119.1599 -119.2266 179.981 -60.8261 60.7874 -0.0093 179.9865 -179.9525 0.0433 60.7689 179.9455 -60.8741 -119.287 -0.1104 119.07 -179.6053 0.5626 -0.7659 179.402 -179.9712 0.0149 0.0105 179.9966 179.977 -0.0525 -0.0048 179.9657 -0.0117 179.9906 -179.998 0.0043 0.0001 179.9918 -179.9722 0.0195 0.0069 -179.9898 -179.9954 0.0079 -0.0012 179.9956 -179.9929 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12209 LenP2D= 38057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00482 0.00615 0.00834 0.01046 0.01401 0.01544 0.01592 0.01894 0.01940 0.01970 0.02043 0.02054 0.02074 0.02096 0.02112 0.02121 0.02128 0.02136 0.02142 0.02152 0.02156 0.02157 0.02158 0.02158 0.02162 0.02176 0.02183 0.02250 0.02330 0.02368 0.02428 0.04386 0.05364 0.05570 0.05803 0.07109 0.07117 0.07145 0.07210 0.09628 0.12987 0.15063 0.15965 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16033 0.16095 0.16145 0.16387 0.19471 0.21775 0.22001 0.22024 0.22048 0.22515 0.23145 0.23543 0.24035 0.24602 0.24894 0.24999 0.25003 0.25018 0.25245 0.27224 0.30554 0.31011 0.32730 0.32916 0.34114 0.34156 0.34167 0.34219 0.34250 0.34264 0.34267 0.34268 0.34315 0.34426 0.34705 0.35133 0.35181 0.35264 0.35267 0.35342 0.35499 0.35523 0.35696 0.36018 0.37359 0.40175 0.42109 0.42131 0.42240 0.43709 0.44172 0.45010 0.45167 0.45334 0.45912 0.46147 0.46318 0.46507 0.46822 0.47087 0.48704 0.49576 0.50180 0.51658 0.55033 0.62314 RFO step: Lambda=-1.84079164D-08. 1 2 3 0.00163824 0.00000157 0.00000000 0.00000097 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.70638 2.63797 2.69157 2.59716 2.80155 2.56317 2.70807 1.93891 2.66160 2.65494 2.63246 2.66740 2.91343 2.08574 2.08518 2.67996 2.06722 2.72476 2.86413 2.68391 2.86325 2.06484 2.08484 2.08559 2.08579 2.08263 2.09014 2.09020 2.64278 2.06691 2.09066 2.08200 2.09030 2.06523 2.67934 2.67883 2.66371 2.07408 2.66410 2.06800 2.67128 2.06796 2.67383 2.06855 2.06747 1.86301 1.90077 2.18134 2.19977 2.22877 2.05344 2.00096 1.85833 2.32321 2.10160 1.89076 2.23819 2.15424 1.91176 2.11460 2.25682 1.96368 1.88852 1.86784 1.94121 1.93561 1.86247 2.05883 2.12876 2.09559 2.10764 2.08379 2.09176 2.10271 2.09729 2.08318 2.04136 2.12496 2.11687 1.94306 1.91131 1.94716 1.88506 1.88880 1.88652 1.94977 1.94487 1.94460 1.88022 1.87994 1.86034 2.11565 2.05656 2.11097 1.94409 1.94821 1.94579 1.88030 1.86034 1.88111 2.17085 2.03538 2.07695 2.04553 2.13884 2.09881 2.09247 2.09978 2.09094 2.08164 2.12623 2.07531 2.09816 2.08677 2.09825 2.10844 2.08160 2.09314 2.08685 2.09866 2.09768 -0.00032 3.14036 -0.00947 3.13499 -0.01545 3.13629 -3.10502 0.04671 0.01565 -3.12911 3.10454 -0.04023 1.52456 -2.60690 -0.60570 -1.55616 0.59555 2.59675 3.13209 -0.01079 -0.01344 3.12687 3.10124 -0.04332 -0.03651 3.10211 0.00949 -3.13124 -3.14068 0.00177 3.12843 -0.01505 -0.00189 3.13782 -3.14076 0.00000 -0.00021 3.14055 0.01491 -3.12367 -3.12320 0.02141 -1.03706 -3.12041 1.07503 3.12412 1.04077 -1.04698 1.05436 -1.02899 -3.11674 0.00058 3.14103 -3.13916 0.00128 0.00094 -3.13998 -3.13949 0.00277 0.00287 2.10704 -2.10076 -3.13986 -1.03570 1.03970 -0.00112 3.14130 3.13980 -0.00096 1.05705 -3.12348 -1.01861 -2.08388 0.01878 2.12365 3.13645 -0.00383 -0.00825 3.13465 3.14078 -0.00280 0.00209 -3.14149 3.14115 -0.00579 -0.00350 3.13274 0.00049 3.14128 -3.13912 0.00167 0.00238 3.14117 -3.13402 0.00477 -0.00161 3.14140 3.14079 0.00061 0.00017 3.14034 -3.13861 0.00157 0.00002 0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00003 -0.00033 -0.00035 -0.00032 -0.00034 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00016 0.00022 0.00010 0.00016 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 -0.00001 0.00006 0.00002 -0.00029 -0.00028 -0.00029 -0.00033 -0.00031 -0.00032 0.00011 0.00002 0.00005 -0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00004 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00006 -0.00017 -0.00007 0.00010 -0.00002 0.00007 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00007 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00006 -0.00004 -0.00009 0.00000 0.00005 0.00002 0.00006 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00007 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00010 -0.00013 0.00008 -0.00001 -0.00115 -0.00124 -0.00012 0.00015 0.00113 0.00139 -0.00057 -0.00059 -0.00057 -0.00201 -0.00203 -0.00200 -0.00031 -0.00040 -0.00048 -0.00058 -0.00274 -0.00291 -0.00257 -0.00274 -0.00002 -0.00006 0.00006 0.00002 0.00011 0.00009 0.00000 -0.00002 -0.00009 -0.00004 -0.00004 0.00001 0.00079 0.00103 0.00050 0.00074 -0.00011 -0.00012 -0.00015 -0.00001 -0.00002 -0.00005 -0.00013 -0.00014 -0.00017 -0.00001 -0.00013 0.00001 -0.00011 -0.00001 -0.00012 0.00011 0.00000 0.00070 0.00072 0.00076 0.00059 0.00060 0.00064 0.00004 -0.00001 0.00014 0.00009 -0.00049 -0.00048 -0.00052 -0.00060 -0.00058 -0.00063 0.00011 0.00021 -0.00013 -0.00004 -0.00002 -0.00017 0.00015 -0.00001 -0.00006 -0.00039 -0.00024 -0.00057 0.00003 -0.00001 0.00018 0.00014 0.00016 -0.00003 0.00048 0.00028 -0.00011 -0.00001 -0.00007 0.00003 0.00001 -0.00009 0.00021 0.00011 2.70645 2.63804 2.69140 2.59709 2.80164 2.56315 2.70814 1.93891 2.66162 2.65498 2.63246 2.66739 2.91337 2.08572 2.08520 2.67993 2.06723 2.72476 2.86414 2.68392 2.86324 2.06484 2.08485 2.08559 2.08578 2.08264 2.09012 2.09022 2.64280 2.06691 2.09065 2.08201 2.09031 2.06524 2.67932 2.67881 2.66372 2.07407 2.66412 2.06801 2.67129 2.06796 2.67382 2.06854 2.06748 1.86295 1.90084 2.18134 2.19977 2.22873 2.05349 2.00096 1.85835 2.32323 2.10157 1.89074 2.23818 2.15426 1.91176 2.11454 2.25689 1.96365 1.88843 1.86784 1.94126 1.93562 1.86253 2.05884 2.12872 2.09562 2.10764 2.08379 2.09176 2.10272 2.09729 2.08318 2.04134 2.12494 2.11690 1.94307 1.91137 1.94716 1.88503 1.88877 1.88651 1.94977 1.94491 1.94458 1.88021 1.87991 1.86036 2.11567 2.05659 2.11092 1.94412 1.94821 1.94576 1.88029 1.86036 1.88110 2.17088 2.03537 2.07693 2.04555 2.13877 2.09886 2.09244 2.09980 2.09094 2.08162 2.12623 2.07532 2.09816 2.08679 2.09824 2.10842 2.08162 2.09314 2.08687 2.09864 2.09768 -0.00038 3.14035 -0.00937 3.13486 -0.01537 3.13627 -3.10617 0.04547 0.01553 -3.12897 3.10566 -0.03884 1.52399 -2.60750 -0.60627 -1.55817 0.59352 2.59475 3.13178 -0.01119 -0.01392 3.12629 3.09850 -0.04623 -0.03908 3.09937 0.00947 -3.13130 -3.14062 0.00179 3.12854 -0.01496 -0.00189 3.13780 -3.14085 -0.00004 -0.00025 3.14056 0.01570 -3.12264 -3.12269 0.02215 -1.03717 -3.12053 1.07487 3.12411 1.04075 -1.04703 1.05423 -1.02913 -3.11691 0.00058 3.14090 -3.13915 0.00118 0.00093 -3.14010 -3.13939 0.00277 0.00357 2.10775 -2.10000 -3.13928 -1.03510 1.04034 -0.00108 3.14129 3.13995 -0.00087 1.05656 -3.12396 -1.01913 -2.08448 0.01819 2.12302 3.13656 -0.00362 -0.00838 3.13462 3.14076 -0.00297 0.00224 -3.14150 3.14108 -0.00618 -0.00374 3.13218 0.00052 3.14127 -3.13894 0.00181 0.00254 3.14114 -3.13355 0.00505 -0.00172 3.14139 3.14072 0.00064 0.00018 3.14026 -3.13840 0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.009668 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.057414e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 5 6 4 6 7 16 17 38 5 8 11 14 12 23 24 9 25 10 13 11 15 26 27 28 29 31 32 33 16 30 34 35 36 37 18 19 20 39 21 40 22 41 22 42 43 1.4322 1.396 1.4243 1.3744 1.4825 1.3564 1.4331 1.026 1.4085 1.4049 1.393 1.4115 1.5417 1.1037 1.1034 1.4182 1.0939 1.4419 1.5156 1.4203 1.5152 1.0927 1.1033 1.1036 1.1038 1.1021 1.1061 1.1061 1.3985 1.0938 1.1063 1.1017 1.1061 1.0929 1.4178 1.4176 1.4096 1.0976 1.4098 1.0943 1.4136 1.0943 1.4149 1.0946 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 4 4 6 16 16 17 2 2 5 1 1 4 1 1 2 2 2 2 12 12 23 4 4 9 8 8 10 9 9 11 5 5 10 7 7 7 27 27 28 9 9 9 31 31 32 6 6 16 10 10 10 34 34 35 3 3 14 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 6 7 7 17 38 38 5 8 8 4 11 11 2 14 14 12 23 24 23 24 24 9 25 25 10 13 13 11 15 15 10 26 26 27 28 29 28 29 29 31 32 33 32 33 33 16 30 30 34 35 36 35 36 36 14 37 37 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 106.7428 108.9063 124.9816 126.0378 127.6993 117.6537 114.6466 106.4746 133.1104 120.4126 108.3324 128.2387 123.4288 109.5358 121.1575 129.3065 112.5107 108.2044 107.0192 111.2229 110.902 106.7118 117.962 121.9692 120.0687 120.7588 119.3922 119.849 120.4765 120.1661 119.3573 116.9611 121.7512 121.2876 111.3293 109.5099 111.5639 108.0059 108.2204 108.0894 111.7133 111.4327 111.4174 107.7287 107.7128 106.5895 121.2179 117.8321 120.9498 111.3879 111.624 111.4855 107.7332 106.5896 107.7799 124.3807 116.6189 119.0003 117.2005 122.5462 120.2531 119.8896 120.3086 119.8018 119.2691 121.8238 118.9064 120.2157 119.5631 120.2211 120.8048 119.2671 119.9279 119.5675 120.2445 120.188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 6 6 7 7 4 4 7 7 4 4 4 6 6 6 17 17 38 38 16 16 38 38 2 2 8 8 2 2 5 5 1 1 4 4 1 1 2 2 2 2 2 23 23 23 24 24 24 4 4 25 25 8 8 13 13 8 8 8 10 10 10 9 9 15 15 9 9 9 11 11 11 6 6 30 30 3 3 19 19 3 3 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 6 6 4 4 4 4 6 6 6 6 7 7 7 7 7 7 16 16 16 16 17 17 17 17 5 5 5 5 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 11 2 14 5 8 5 8 1 14 1 14 12 23 24 12 23 24 14 37 14 37 18 19 18 19 1 11 1 11 9 25 9 25 10 26 10 26 16 30 16 30 27 28 29 27 28 29 27 28 29 10 13 10 13 11 15 11 15 31 32 33 31 32 33 5 26 5 26 34 35 36 34 35 36 3 37 3 37 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -0.0186 179.9292 -0.5426 179.6216 -0.8849 179.6959 -177.9047 2.6761 0.8966 -179.285 177.8769 -2.3047 87.3511 -149.3646 -34.7043 -89.1616 34.1226 148.7829 179.4556 -0.618 -0.7701 179.1563 177.6881 -2.482 -2.0919 177.738 0.5437 -179.4071 -179.948 0.1012 179.2458 -0.8622 -0.1083 179.7836 -179.9524 -0.0001 -0.0119 179.9405 0.8541 -178.9732 -178.9459 1.2268 -59.4191 -178.7865 61.5945 178.9991 59.6317 -59.9873 60.4106 -58.9568 -178.5758 0.0335 179.9676 -179.8606 0.0735 0.054 -179.9074 -179.8798 0.1588 0.1644 120.7242 -120.3645 -179.9009 -59.341 59.5702 -0.0642 179.9832 179.8976 -0.055 60.5646 -178.9624 -58.3621 -119.3973 1.0757 121.676 179.7053 -0.2195 -0.4728 179.6025 179.9536 -0.1603 0.1196 -179.9943 179.9745 -0.3319 -0.2006 179.4929 0.0282 179.9822 -179.8585 0.0955 0.1363 179.9759 -179.5663 0.2733 -0.0925 179.9888 179.9537 0.035 0.0095 179.9283 -179.829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 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4.982654 5.065549 6.367092 6.428988 6.991824 2.280807 3.849648 5.644863 6.268611 4.289031 4.006451 2.953043 0.000000 6.164748 5.162382 10.005169 4.027759 4.823224 6.290420 5.442647 2.627929 2.178914 3.485430 4.662357 5.810251 1.102081 7.634728 4.051439 8.713943 11.200169 12.432133 11.317675 13.646409 12.644231 13.749969 6.418711 4.781696 2.364259 5.635797 5.081726 6.304070 6.662376 7.930496 0.000000 6.221228 5.785460 10.300285 4.464138 4.811485 6.675772 6.405391 3.275542 2.178445 2.875235 4.219305 7.027133 1.106054 8.071247 2.909719 8.964531 11.366079 12.671122 11.293493 13.790870 12.543088 13.738319 7.295159 5.814523 3.512771 4.991199 6.392810 7.659071 7.782249 8.553393 1.783342 0.000000 6.219373 5.787069 10.298002 4.462178 4.809940 6.673598 6.395328 3.273304 2.178280 2.876556 4.219051 6.644094 1.106089 8.067149 2.914869 8.962579 11.363636 12.675569 11.283052 13.794853 12.533905 13.736206 7.418931 5.974077 3.508636 4.991500 5.804861 7.315810 7.301210 8.545763 1.783190 1.773521 0.000000 5.734225 6.230336 9.901148 4.840016 4.437979 6.655632 7.298038 4.226751 2.887809 2.177684 3.268515 8.016925 2.929628 8.015703 1.106330 8.559632 10.721954 12.107546 10.351078 13.050935 11.448643 12.755626 8.100773 7.004902 4.987639 3.521128 7.461465 8.871914 8.516917 8.763386 3.990094 2.468577 3.051726 0.000000 5.095796 6.153199 9.141911 4.850734 4.012366 6.255100 7.428647 4.662389 3.486565 2.177138 2.626262 8.044305 4.050524 7.523427 1.101749 7.833452 9.803731 11.217739 9.267278 12.052460 10.271551 11.628230 8.198453 7.399884 5.626914 2.386289 7.516802 9.024889 8.321093 8.405776 5.138035 3.975619 3.971623 1.783349 0.000000 5.750393 6.239531 9.921074 4.842985 4.449427 6.667923 7.292636 4.218935 2.874484 2.178757 3.282748 7.685442 2.898641 8.028395 1.106137 8.578870 10.744570 12.137325 10.367283 13.082222 11.467839 12.782280 8.218245 7.136662 4.973933 3.543014 6.963228 8.577089 8.085854 8.770362 3.961333 3.006723 2.443184 1.773782 1.783723 0.000000 2.503148 4.045053 2.088649 4.667600 3.926672 2.671776 5.090807 6.059163 6.700032 6.184777 4.832497 5.738158 8.213940 2.152242 7.335154 1.092874 2.726911 4.117104 2.694660 5.122416 4.070600 5.110039 4.928055 5.951967 6.799704 4.745385 6.197183 6.645177 5.221445 3.129065 8.640060 8.700040 8.700391 8.010703 7.130800 8.034707 0.000000 4.806472 5.098277 1.026028 6.294972 6.142037 4.035147 5.357237 7.645008 8.666480 8.539873 7.347848 5.764562 10.103701 2.633787 9.876558 2.045557 2.081513 2.530753 3.377514 3.937084 4.520785 4.751487 4.695426 6.326105 8.040664 7.513799 6.609876 6.280698 5.059552 2.495423 10.251483 10.688261 10.686486 10.501219 9.855081 10.519861 2.991504 0.000000 6.859443 7.382607 2.647072 8.540196 8.256917 6.265070 7.624266 9.908473 10.876380 10.635018 9.363006 7.959224 12.337447 4.891031 11.894255 4.001356 2.187597 1.097557 3.454289 2.174707 3.918737 3.440346 6.897879 8.577950 10.330744 9.369400 8.817669 8.386667 7.180796 4.768184 12.524548 12.891317 12.901085 12.529828 11.751965 12.563213 4.628462 2.293558 0.000000 4.357281 6.119326 2.779547 6.631672 5.692094 4.749203 7.161747 7.990587 8.460477 7.717837 6.301865 7.723058 9.970206 4.123447 8.643277 2.782991 2.200716 3.461310 1.094341 3.928533 2.162537 3.437545 6.941456 8.034417 8.801932 5.897212 8.165231 8.610880 7.091070 4.949837 10.505517 10.393131 10.374013 9.341816 8.208615 9.348416 2.084655 3.783896 4.374515 0.000000 8.616192 9.545157 4.601769 10.564045 10.048210 8.306929 9.965222 11.963589 12.784833 12.336420 10.974516 10.310807 14.285096 7.029660 13.448270 5.879172 3.436832 2.169456 3.928794 1.094315 3.438816 2.180131 9.294776 10.921295 12.502640 10.766472 11.097701 10.806642 9.489983 7.108567 14.590859 14.785568 14.793723 14.106217 13.132612 14.141666 6.151866 4.620072 2.494980 5.022843 0.000000 6.788138 8.591131 4.660770 9.080647 8.068398 7.219341 9.597725 10.420949 10.798723 9.930811 8.513325 10.111846 12.292932 6.502220 10.683879 5.113534 3.429532 3.915809 2.166695 3.436919 1.094627 2.178456 9.306264 10.481440 11.260126 7.935349 10.571504 10.961557 9.404884 7.211321 12.891002 12.661671 12.647018 11.370819 10.092732 11.385006 4.549006 5.491748 5.013363 2.473915 4.345409 0.000000 8.599580 10.051146 5.353396 10.799727 9.983091 8.698199 10.797875 12.192162 12.764045 12.050564 10.633755 11.228478 14.278214 7.667428 12.940663 6.307438 3.921594 3.439463 3.445422 2.180170 2.180778 1.094060 10.304572 11.736021 12.910930 10.183785 11.853044 11.917760 10.430496 8.085629 14.762444 14.697878 14.695848 13.616684 12.432968 13.644397 6.133147 5.825238 4.343946 4.334733 2.515461 2.511185 0.000000 0.6070725 0.1014699 0.0878611 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= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12166 LenP2D= 37759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.489720150702 -919.585387219585 -0.095667068882 -919.620927105905 -0.035539886320 -919.205287396995 0.415639708910 -919.872207845315 -0.666920448320 -919.880926719232 -0.008718873918 -919.899203629896 -0.018276910664 -919.901194798325 -0.001991168429 -919.901355366148 -0.000160567823 -919.901376789871 -0.000021423723 -919.901289420595 0.000087369275 -919.901285609597 0.000003810998 -919.901290663071 -0.000005053474 -919.901290662981 0.000000000089 -919.901290726801 -0.000000063819 -919.901290733905 -0.000000007104 -919.901290734158 -0.000000000253 -919.901290734250 -0.000000000092 -919.901290734239 0.000000000010 -919.901290734 19 9.167940677947e+02 -5.383168656223e+03 1.914330134251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79051507e-01 -1.44643159e+00 1.22973771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 6 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 1 1 1 1 1 1 0.015569934 -0.004932373 0.000056504 -0.022175389 0.005586714 0.010973947 -0.019467820 -0.007942222 0.000881536 -0.042276722 0.000725291 -0.000765582 -0.030328692 0.022015063 -0.002440843 0.100730205 -0.007853802 0.001124260 -0.005989951 -0.020477463 0.002054922 0.004384861 0.002151077 -0.000271249 -0.009937191 -0.020161672 0.002163244 0.001210507 0.022250459 -0.002224908 0.009418579 -0.008142239 0.000770528 0.001373873 -0.008565747 -0.008537390 -0.002984842 -0.004455774 0.000356983 0.003247382 -0.008132752 -0.000119571 0.000877808 0.005647423 -0.000494991 0.009671651 0.013723338 -0.000681246 -0.000130784 0.011230547 -0.001187297 0.000299530 -0.013914833 0.001631096 -0.003142120 0.015183053 -0.001761240 0.005916710 -0.005539466 0.000569663 -0.002062494 0.005858403 -0.000658141 0.014446968 0.006824126 -0.000937963 0.005678098 0.002021251 0.003183435 -0.004639791 0.002122903 0.003510522 -0.003485927 -0.005087178 0.000382338 0.001040021 0.005907501 -0.000507885 -0.004639394 0.000817047 -0.002988414 -0.000259721 -0.005785306 -0.000416349 0.005153407 0.000531911 -0.003659502 -0.005979404 -0.006866537 0.000552437 -0.000472273 -0.004357051 0.000446007 -0.006194732 0.004837817 0.002447487 -0.006259429 0.004271070 -0.003348777 -0.007687340 0.000631770 0.002859964 0.002309846 0.003450717 -0.000342269 -0.007649668 0.000119961 -0.002988927 0.001804219 0.007763761 -0.000973492 0.002337334 -0.009970793 0.001150532 -0.000918477 -0.007128287 0.000851225 -0.007343651 0.001056864 -0.000040145 0.004177735 -0.003543001 0.000370624 -0.000744997 0.005515335 -0.000633163 0.005122143 0.002613093 -0.000357909 0.100730205 0.012116364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.928216135344 -919.928318122127 -0.000101986784 -919.928399222179 -0.000081100051 -919.928398064980 0.000001157199 -919.928399926716 -0.000001861737 -919.928399978539 -0.000000051823 -919.928400083744 -0.000000105205 -919.928400084899 -0.000000001155 -919.928400085225 -0.000000000326 -919.928400085269 -0.000000000044 -919.928400085 10 9.153009612856e+02 -5.333298340471e+03 1.890588188057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.970698 -14.207953 -14.187421 -10.157525 -10.096971 -10.092713 -10.080207 -10.078014 -10.069445 -10.050397 -10.033673 -10.033412 -10.032020 -10.029323 -10.018653 -10.018110 -10.011289 -10.010720 -10.010416 -10.005552 -9.989168 -9.988230 -1.177103 -1.030650 -1.022710 -0.916622 -0.888504 -0.865284 -0.841102 -0.821123 -0.815386 -0.788631 -0.785309 -0.750464 -0.744379 -0.729693 -0.711422 -0.685706 -0.678949 -0.664350 -0.656277 -0.644399 -0.612689 -0.597173 -0.596400 -0.574331 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1.08525 1.08132 1.25654 0.26939 0.25546 0.44996 1.15918 0.83097 0.82434 0.74309 0.96341 0.99215 1.13111 0.05584 0.11275 0.41032 1.15913 0.83111 0.82842 0.74247 0.98600 1.00364 1.12862 0.09264 0.19020 0.43375 1.17427 0.81396 0.76068 0.30436 0.91103 0.84768 0.86133 -0.10355 -0.06885 0.21137 1.17435 0.81385 0.77047 0.33552 0.71207 0.97715 0.87862 -0.01090 -0.04656 0.20488 1.17445 0.81402 0.78829 0.22544 0.93446 0.74491 0.83143 -0.11999 -0.03303 0.16325 1.17432 0.81426 0.73674 0.65459 0.98141 0.72070 0.93413 0.20639 0.05604 0.10543 1.17431 0.81400 0.74539 0.56474 0.89134 0.94744 0.79803 0.15202 0.21412 0.24745 1.17443 0.81390 0.75695 0.42775 0.91252 0.90106 0.75083 -0.10103 -0.20573 0.19822 1.17443 0.81393 0.75762 0.42585 0.90315 0.90868 0.75084 -0.11996 -0.18457 0.20287 1.17432 0.81403 0.74775 0.57887 0.91757 0.93429 0.78834 0.14391 0.21702 0.23266 1.17422 0.81440 0.72564 0.68889 0.93935 0.92176 0.85694 0.21191 0.19831 0.10871 1.17417 0.81430 0.72180 0.74711 0.86381 0.94456 0.93249 0.13940 0.24192 0.22423 1.17412 0.81421 0.72795 0.55482 0.87287 0.93255 0.89161 0.07957 0.11513 0.28820 1.17417 0.81430 0.72203 0.74594 0.92332 0.88602 0.93142 0.20930 0.17202 0.22112 1.17439 0.81408 0.77068 0.44811 0.85988 0.98249 0.73914 0.00711 0.07926 0.17541 1.17438 0.81414 0.76700 0.28808 0.84239 0.90289 0.83195 -0.15082 -0.19313 0.19623 1.17435 0.81411 0.74958 0.55958 0.90686 0.93318 0.78518 0.05906 0.18852 0.25065 1.17433 0.81413 0.75095 0.52629 0.94509 0.89566 0.79121 0.14869 0.05637 0.24645 1.17443 0.81414 0.76000 0.52301 0.93903 0.91820 0.74346 0.09464 -0.00251 0.22121 1.17443 0.81410 0.75853 0.54021 0.90820 0.94875 0.74210 -0.04625 0.14211 0.22543 1.17442 0.81416 0.75854 0.54066 0.93826 0.91646 0.74548 0.09901 0.02347 0.22452 0.51296 0.25021 0.51141 0.23668 0.51234 0.22453 0.50912 0.21335 0.50785 0.24894 0.50578 0.24304 0.50858 0.25939 0.50899 0.23621 0.51105 0.24951 0.50554 0.25035 0.50558 0.25069 0.50522 0.25061 0.51077 0.24579 0.50548 0.25192 0.51050 0.22568 0.49235 0.18016 0.51314 0.25337 0.51595 0.25160 0.51281 0.23641 0.51309 0.24009 0.51250 0.23315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C 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 H H H H H H -0.253116 -0.223156 -0.395976 0.287725 0.190538 0.476788 -0.384007 -0.548832 0.371095 0.367167 -0.548748 -0.640124 -0.803790 -0.451032 -0.799637 -0.050548 0.526885 -0.421090 -0.349172 -0.185630 -0.207615 -0.234992 0.236834 0.251913 0.263131 0.277532 0.243207 0.251178 0.232035 0.254798 0.239444 0.244104 0.243721 0.244167 0.243437 0.242599 0.263814 0.327484 0.233483 0.232446 0.250775 0.246815 0.254349 1.00000 -2.86455084e-01 -1.46244021e+00 9.81935719e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7281 -3.7172 0.2496 3.7960 -29.6991 -89.0805 -134.2444 -1.0732 0.7042 -3.1694 54.6422 -4.7392 -49.9030 -1.0732 0.7042 -3.1694 106.9727 -13.5570 2.7246 -2.6987 49.5936 4.6880 -12.6230 0.7091 -1.1734 -6.8210 -9231.1942 -1950.9923 -239.7228 -144.5870 -2.4452 -42.1232 -27.1904 -14.3600 -4.3082 -2073.2800 -2420.8743 -434.1791 -71.0878 -10.6827 -57.2164 0 -919.9284001 7.121E-9 1.55E-5 40.6251685,-3.5234753,-37.1016932,-0.7979015,0.5235885,-2.3563911 C01 [X(C19H21N2O1)] -0.1177316 -1.3447046 0.1201758 @ 0.000026783 0.000028653 -0.000007873 -0.000015523 0.000094403 -0.000044006 -0.000013915 -0.000005970 -0.000002746 0.000052911 -0.000052926 0.000015999 -0.000024311 0.000008202 0.000001427 -0.000023965 -0.000068575 0.000017585 0.000005074 -0.000044008 0.000006607 -0.000021521 0.000013558 -0.000004146 0.000009713 -0.000000363 0.000004836 -0.000002467 -0.000005603 0.000001326 0.000000778 0.000004743 -0.000003103 0.000002626 0.000009512 0.000023179 -0.000003987 0.000008336 0.000001534 -0.000016150 0.000022343 0.000000727 -0.000004360 -0.000003821 0.000005951 0.000005510 -0.000004104 0.000012658 0.000018680 0.000010565 0.000002967 -0.000008048 -0.000003682 0.000002270 -0.000009326 -0.000012538 -0.000002204 0.000002142 -0.000002328 0.000000716 0.000004605 0.000007214 -0.000000174 -0.000002267 0.000000227 -0.000001009 -0.000000869 0.000008311 0.000003490 -0.000002395 0.000001342 0.000000259 0.000000977 -0.000002390 0.000000104 0.000004117 -0.000000959 0.000000149 -0.000002373 0.000000877 -0.000002203 -0.000001190 -0.000001729 -0.000005352 -0.000000185 -0.000001567 -0.000003705 0.000004680 -0.000005482 -0.000008216 -0.000001789 -0.000002135 0.000000780 0.000000974 -0.000002035 -0.000000255 0.000000931 -0.000002019 -0.000001439 0.000000585 0.000000048 -0.000003190 0.000001752 0.000003691 0.000002127 0.000003796 0.000001467 -0.000005039 0.000001220 0.000001583 -0.000000307 0.000000836 -0.000002447 -0.000006233 0.000001058 -0.000000354 0.000000242 0.000000954 0.000002278 -0.000002819 0.000001022 0.000000099 -0.000000414 0.000000333 -0.000001001 -0.000000270 0.000002582 -0.000001414 -0.000000229 272.2160999999998 AuxInfo=1/0/N:12,13,15,7,22,20,21,18,19,14,16,8,11,9,10,17,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ONNC3C3C3CC3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s4;s8;s9;s5s10;s7;s9;s6;s10;s3s14;s3;s17;s17;s18;s19;s20s21;s7;s7;s8;s11;s12;s12;s12;s14;s13;s13;s13;s15;s15;s15;s16;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000106307 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 1 1 AuxInfo=1/0/N:12,13,15,7,22,20,21,18,19,14,16,8,11,9,10,17,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ONNC3C3C3CC3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s4;s8;s9;s5s10;s7;s9;s6;s10;s3s14;s3;s17;s17;s18;s19;s20s21;s7;s7;s8;s11;s12;s12;s12;s14;s13;s13;s13;s15;s15;s15;s16;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15439.inp" -scrdir="/scratch/" chk=000106307-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000106307 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 16 14 14 12 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000021 0.025923 0.007441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.886321e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.4807309039 262 612 262 78 78 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:12,13,15,7,22,20,21,18,19,14,16,8,11,9,10,17,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ONNC3C3C3CC3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s4;s8;s9;s5s10;s7;s9;s6;s10;s3s14;s3;s17;s17;s18;s19;s20s21;s7;s7;s8;s11;s12;s12;s12;s14;s13;s13;s13;s15;s15;s15;s16;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262887 0.000000 4.213669 4.946601 0.000000 2.302984 1.424320 5.985404 0.000000 1.432157 2.269421 5.616738 1.408461 0.000000 1.395957 1.374358 3.714801 2.277303 2.269721 0.000000 3.698959 1.482513 5.486032 2.578317 3.705033 2.546391 0.000000 3.635392 2.595695 7.377494 1.404936 2.441522 3.662963 3.240345 0.000000 4.196944 3.810061 8.271836 2.419404 2.783153 4.631640 4.637524 1.418174 0.000000 3.776506 4.205789 7.989931 2.814344 2.398281 4.621572 5.358145 2.486323 1.441882 0.000000 2.541902 3.612235 6.720162 2.467003 1.393040 3.630502 4.987739 2.887516 2.484647 1.420267 0.000000 4.491593 2.514929 5.974013 3.403689 4.489851 3.394013 1.541719 3.879620 5.217412 5.995987 5.699371 0.000000 5.710857 5.119503 9.751338 3.810236 4.298724 6.074601 5.690782 2.533414 1.515635 2.559600 3.866645 6.141841 0.000000 2.445419 2.517749 2.436770 3.661259 3.619216 1.411528 3.142852 5.018523 6.039701 6.003783 4.924834 3.815781 7.470098 0.000000 5.070672 5.717492 9.253153 4.329464 3.791459 6.056101 6.865101 3.869173 2.563282 1.515168 2.534342 7.457131 2.957628 7.407349 0.000000 2.858674 3.761186 1.356371 4.686252 4.260799 2.448359 4.535766 6.088008 6.932343 6.634281 5.375312 5.138486 8.420690 1.398501 7.909582 0.000000 5.180192 6.254613 1.433050 7.174539 6.612325 4.952349 6.893858 8.579006 9.355428 8.907977 7.559111 7.361854 10.859845 3.790799 10.054988 2.504126 0.000000 6.520494 7.375848 2.433405 8.407726 7.948298 6.143843 7.825793 9.804252 10.657815 10.276066 8.944861 8.218012 12.150253 4.860502 11.452163 3.730701 1.417847 0.000000 5.156071 6.678491 2.499785 7.361254 6.547929 5.309465 7.560304 8.750053 9.330849 8.676128 7.270944 8.075613 10.846177 4.426018 9.663960 3.027970 1.417577 2.458675 0.000000 7.608381 8.665749 3.733068 9.620022 9.039473 7.386953 9.193253 11.024054 11.794617 11.300048 9.926684 9.582313 13.301710 6.167444 12.386094 4.940662 2.447261 1.409578 2.834488 0.000000 6.481729 8.081829 3.771543 8.723763 7.841874 6.710484 8.967698 10.101935 10.616438 9.874751 8.456843 9.459593 12.127945 5.830088 10.762943 4.433039 2.439501 2.821185 1.409782 2.444206 0.000000 7.598063 8.981739 4.259415 9.766224 8.999085 7.636088 9.707511 11.164141 11.782206 11.125604 9.716276 10.145633 13.297805 6.580874 12.078644 5.229303 2.827538 2.447582 2.456129 1.413582 1.414927 0.000000 4.027224 2.106760 4.966284 3.399566 4.336382 2.711652 1.103727 4.199750 5.571017 6.194149 5.680080 2.197063 6.660285 2.842411 7.704162 4.205752 6.391270 7.197327 7.204796 8.587043 8.591089 9.212107 0.000000 4.311394 2.091174 6.448339 2.706626 4.012684 3.344722 1.103431 2.924040 4.322528 5.258680 5.145300 2.192788 5.171128 4.094613 6.716468 5.466816 7.846327 8.786017 8.476158 10.149787 9.882485 10.648765 1.770931 0.000000 4.492942 2.959668 7.902082 2.190430 3.444637 4.235192 3.078414 1.093927 2.182314 3.476705 3.981400 3.587084 2.735786 5.477194 4.744191 6.680856 9.184513 10.333436 9.489265 11.610712 10.869122 11.859398 4.067575 2.484021 0.000000 2.861157 4.440238 6.769223 3.458128 2.176343 4.165302 5.880830 3.980124 3.482810 2.196126 1.092668 6.583385 4.753573 5.303062 2.757809 5.477860 7.420340 8.833166 6.933044 9.691780 8.007007 9.331403 6.483659 6.127141 5.074028 0.000000 4.629826 2.793344 6.704829 3.225015 4.342310 3.796358 2.198043 3.406881 4.626474 5.482400 5.375034 1.103252 5.424699 4.486836 6.867802 5.754027 8.046994 8.992336 8.624711 10.321310 10.003135 10.783210 3.117151 2.555893 3.074736 6.302325 0.000000 5.528519 3.456387 6.638355 4.354459 5.522671 4.355896 2.175186 4.661762 6.022134 6.929428 6.723721 1.103644 6.789558 4.613743 8.377160 5.943188 8.042952 8.769976 8.876645 10.157028 10.247262 10.833280 2.528626 2.519342 4.155198 7.638357 1.785484 0.000000 4.374914 2.813708 5.286883 3.839094 4.656255 3.257011 2.201368 4.565195 5.827371 6.402172 5.903973 1.103751 6.876916 3.379460 7.854103 4.568979 6.628441 7.437231 7.374729 8.779195 8.724991 9.359926 2.561999 3.116481 4.468103 6.663556 1.787995 1.786833 0.000000 3.415577 2.794537 2.732976 4.147040 4.417191 2.151820 2.861965 5.389829 6.566251 6.733470 5.782067 3.415060 7.912011 1.093760 8.192082 2.173810 4.165942 4.982653 5.065549 6.367092 6.428988 6.991824 2.280807 3.849648 5.644863 6.268611 4.289031 4.006451 2.953043 0.000000 6.164748 5.162381 10.005168 4.027758 4.823224 6.290420 5.442646 2.627928 2.178914 3.485430 4.662357 5.810251 1.102081 7.634728 4.051438 8.713943 11.200169 12.432132 11.317675 13.646409 12.644231 13.749968 6.418711 4.781696 2.364259 5.635796 5.081725 6.304070 6.662376 7.930496 0.000000 6.221229 5.785460 10.300285 4.464138 4.811485 6.675773 6.405391 3.275542 2.178445 2.875234 4.219305 7.027134 1.106054 8.071247 2.909719 8.964531 11.366079 12.671121 11.293493 13.790870 12.543088 13.738319 7.295159 5.814523 3.512771 4.991198 6.392810 7.659072 7.782250 8.553393 1.783343 0.000000 6.219373 5.787069 10.298002 4.462177 4.809940 6.673598 6.395328 3.273304 2.178281 2.876556 4.219051 6.644095 1.106089 8.067150 2.914868 8.962580 11.363636 12.675569 11.283053 13.794853 12.533905 13.736206 7.418931 5.974078 3.508636 4.991500 5.804861 7.315810 7.301211 8.545763 1.783190 1.773521 0.000000 5.734226 6.230336 9.901147 4.840016 4.437979 6.655632 7.298038 4.226751 2.887809 2.177684 3.268515 8.016926 2.929628 8.015703 1.106331 8.559633 10.721954 12.107546 10.351079 13.050935 11.448644 12.755626 8.100773 7.004902 4.987639 3.521129 7.461465 8.871914 8.516917 8.763386 3.990094 2.468576 3.051726 0.000000 5.095796 6.153200 9.141910 4.850734 4.012366 6.255101 7.428647 4.662389 3.486565 2.177139 2.626261 8.044306 4.050524 7.523427 1.101750 7.833452 9.803730 11.217738 9.267278 12.052460 10.271552 11.628229 8.198453 7.399885 5.626914 2.386289 7.516802 9.024889 8.321093 8.405776 5.138035 3.975620 3.971623 1.783350 0.000000 5.750393 6.239530 9.921073 4.842985 4.449426 6.667923 7.292635 4.218934 2.874484 2.178756 3.282748 7.685442 2.898641 8.028394 1.106137 8.578870 10.744569 12.137324 10.367282 13.082222 11.467839 12.782279 8.218245 7.136662 4.973932 3.543013 6.963227 8.577089 8.085853 8.770361 3.961333 3.006723 2.443183 1.773783 1.783724 0.000000 2.503148 4.045053 2.088649 4.667600 3.926672 2.671776 5.090807 6.059163 6.700031 6.184778 4.832497 5.738158 8.213940 2.152242 7.335154 1.092874 2.726911 4.117104 2.694660 5.122416 4.070601 5.110038 4.928055 5.951967 6.799704 4.745385 6.197183 6.645176 5.221444 3.129065 8.640059 8.700040 8.700391 8.010704 7.130800 8.034706 0.000000 4.806472 5.098277 1.026028 6.294973 6.142038 4.035147 5.357238 7.645009 8.666480 8.539874 7.347848 5.764562 10.103701 2.633787 9.876559 2.045556 2.081513 2.530752 3.377513 3.937084 4.520785 4.751486 4.695426 6.326105 8.040664 7.513799 6.609876 6.280698 5.059552 2.495424 10.251482 10.688262 10.686487 10.501219 9.855081 10.519860 2.991503 0.000000 6.859443 7.382607 2.647073 8.540197 8.256917 6.265070 7.624267 9.908474 10.876380 10.635018 9.363006 7.959224 12.337447 4.891030 11.894256 4.001356 2.187598 1.097556 3.454289 2.174707 3.918737 3.440346 6.897879 8.577951 10.330745 9.369400 8.817669 8.386667 7.180795 4.768185 12.524548 12.891317 12.901086 12.529829 11.751965 12.563213 4.628462 2.293558 0.000000 4.357280 6.119326 2.779546 6.631672 5.692093 4.749202 7.161746 7.990587 8.460476 7.717837 6.301864 7.723058 9.970206 4.123446 8.643277 2.782991 2.200716 3.461310 1.094341 3.928533 2.162538 3.437545 6.941456 8.034417 8.801932 5.897212 8.165231 8.610879 7.091069 4.949837 10.505516 10.393131 10.374013 9.341816 8.208615 9.348415 2.084654 3.783895 4.374515 0.000000 8.616192 9.545158 4.601770 10.564045 10.048211 8.306929 9.965222 11.963589 12.784834 12.336421 10.974517 10.310807 14.285096 7.029659 13.448271 5.879172 3.436832 2.169457 3.928794 1.094316 3.438816 2.180132 9.294776 10.921295 12.502640 10.766473 11.097701 10.806642 9.489982 7.108567 14.590859 14.785569 14.793724 14.106218 13.132612 14.141666 6.151867 4.620072 2.494980 5.022843 0.000000 6.788138 8.591131 4.660770 9.080648 8.068398 7.219341 9.597725 10.420950 10.798722 9.930811 8.513325 10.111846 12.292932 6.502220 10.683879 5.113534 3.429532 3.915810 2.166695 3.436919 1.094628 2.178456 9.306264 10.481440 11.260126 7.935349 10.571504 10.961557 9.404883 7.211321 12.891001 12.661671 12.647018 11.370819 10.092731 11.385006 4.549006 5.491748 5.013364 2.473915 4.345410 0.000000 8.599580 10.051147 5.353397 10.799728 9.983091 8.698199 10.797875 12.192163 12.764045 12.050564 10.633754 11.228478 14.278215 7.667428 12.940663 6.307438 3.921595 3.439464 3.445422 2.180170 2.180777 1.094060 10.304572 11.736021 12.910930 10.183786 11.853044 11.917760 10.430495 8.085629 14.762444 14.697878 14.695848 13.616684 12.432968 13.644397 6.133147 5.825238 4.343946 4.334733 2.515462 2.511186 0.000000 C19H21N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:12,13,15,7,22,20,21,18,19,14,16,8,11,9,10,17,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ONNC3C3C3CC3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s4;s8;s9;s5s10;s7;s9;s6;s10;s3s14;s3;s17;s17;s18;s19;s20s21;s7;s7;s8;s11;s12;s12;s12;s14;s13;s13;s13;s15;s15;s15;s16;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6070725 0.1014698 0.0878610 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= 15225 NPrTT= 77553 LenC2= 12166 LenP2D= 37759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.544508579964 -919.631762821169 -0.087254241205 -919.668642830959 -0.036880009789 -919.313391525778 0.355251305181 -919.903419713127 -0.590028187349 -919.910428420101 -0.007008706973 -919.926781519802 -0.016353099702 -919.928217106984 -0.001435587182 -919.928370073424 -0.000152966440 -919.928395541442 -0.000025468018 -919.928397994253 -0.000002452811 -919.928393994706 0.000003999548 -919.928399439794 -0.000005445088 -919.928399416088 0.000000023706 -919.928399499817 -0.000000083729 -919.928399506405 -0.000000006588 -919.928399506549 -0.000000000144 -919.928399506668 -0.000000000120 -919.928399506691 -0.000000000023 -919.928399507 19 9.153009520652e+02 -5.333298191814e+03 1.890588109338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630189. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.28D+03 4.37D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.06D+02 2.73D+00. 129 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.39D+00 1.07D-01. 129 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.34D-04 1.46D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.31D-08 2.77D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.86D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.44D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 610 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 552.975 -2.854 235.605 0.957 -9.932 104.092 1025.672 -16.011 458.055 6.036 -32.350 161.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3668.100S 2017-07-31T15:58:19.000+02:00 -18.97070 -14.20795 -14.18742 -10.15753 -10.09697 -10.09271 -10.08021 -10.07801 -10.06945 -10.05040 -10.03367 -10.03341 -10.03202 -10.02932 -10.01865 -10.01811 -10.01129 -10.01072 -10.01042 -10.00555 -9.98917 -9.98823 -1.17710 -1.03065 -1.02271 -0.91662 -0.88850 -0.86528 -0.84110 -0.82112 -0.81539 -0.78863 -0.78531 -0.75046 -0.74438 -0.72969 -0.71142 -0.68571 -0.67895 -0.66435 -0.65628 -0.64440 -0.61269 -0.59717 -0.59640 -0.57433 -0.56852 -0.55971 -0.54575 -0.53837 -0.53139 -0.51560 -0.51343 -0.50630 -0.50029 -0.49729 -0.49370 -0.48662 -0.48606 -0.48150 -0.47109 -0.45471 -0.45059 -0.44594 -0.44293 -0.44070 -0.43392 -0.42704 -0.42219 -0.42146 -0.41766 -0.41574 -0.41018 -0.36760 -0.33722 -0.33362 -0.33024 -0.29897 -0.21748 -0.15315 -0.14468 -0.14323 -0.13048 -0.10224 -0.08073 -0.07069 -0.05177 -0.03945 -0.02835 -0.02034 -0.01799 -0.01520 -0.00858 -0.00682 -0.00194 -0.00097 0.01144 0.02000 0.03139 0.03316 0.04059 0.04109 0.04874 0.05079 0.05167 0.05493 0.05875 0.06436 0.06962 0.07111 0.08075 0.08201 0.08980 0.09684 0.10105 0.10458 0.11273 0.12025 0.12197 0.12484 0.13104 0.13299 0.14117 0.14523 0.15277 0.15456 0.16927 0.17504 0.17784 0.18482 0.18670 0.19024 0.19085 0.19692 0.20012 0.20406 0.20753 0.21469 0.22751 0.23028 0.23482 0.24398 0.24441 0.25154 0.25763 0.26110 0.26808 0.27172 0.27468 0.28139 0.28430 0.29114 0.29632 0.29842 0.29978 0.30333 0.30450 0.30752 0.31467 0.32119 0.32968 0.33158 0.33446 0.33970 0.35002 0.35387 0.37008 0.37399 0.37706 0.38420 0.39052 0.40478 0.42882 0.42951 0.43816 0.43967 0.46701 0.47254 0.49573 0.50159 0.50934 0.52275 0.52661 0.53732 0.55550 0.57643 0.58436 0.60441 0.60943 0.62233 0.64714 0.67259 0.68907 0.73668 0.74129 0.74758 0.77184 0.78707 0.79496 0.80493 0.81414 0.82916 0.84181 0.85415 0.85823 0.86760 0.87417 0.90036 0.90674 0.91229 0.91622 0.92111 0.93677 0.95011 0.96391 0.96981 0.97946 0.98472 0.99958 1.00484 1.01261 1.03309 1.04784 1.05706 1.06736 1.08883 1.11260 1.13904 1.14868 1.18523 1.19074 1.21102 1.22170 1.24478 1.28094 1.29627 1.36887 1.38847 1.46502 1.66343 22.16212 22.19723 22.25875 22.38328 22.40025 22.42443 22.43491 22.45042 22.48203 22.49837 22.51903 22.52439 22.54573 22.56524 22.56581 22.58431 22.59589 22.66405 22.67585 31.36093 31.39854 41.39208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C 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 H H H H H H -0.253118 -0.223128 -0.396003 0.287689 0.190552 0.476777 -0.384023 -0.548821 0.371089 0.367207 -0.548781 -0.640122 -0.803779 -0.451040 -0.799646 -0.050552 0.526901 -0.421115 -0.349136 -0.185626 -0.207610 -0.234996 0.236837 0.251919 0.263132 0.277536 0.243209 0.251176 0.232038 0.254799 0.239439 0.244105 0.243718 0.244169 0.243437 0.242601 0.263829 0.327491 0.233481 0.232435 0.250769 0.246812 0.254350 1.00000 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 22 O N N C C C C C C C C C C C C C C C C C C C -0.253118 -0.223128 -0.068512 0.287689 0.190552 0.476777 0.104732 -0.285689 0.371089 0.367207 -0.271245 0.086301 -0.076516 -0.196241 -0.069439 0.213276 0.526901 -0.187635 -0.116701 0.065143 0.039203 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280.7613 290.3036 304.0553 334.9452 360.9848 379.7127 399.1229 429.9505 437.4431 455.7780 468.1880 502.3773 534.2691 588.5611 602.5054 613.4613 630.0083 641.6418 662.5102 686.1551 719.0718 723.7998 725.3823 754.0656 772.0370 773.9585 792.9271 816.7215 827.3173 842.7463 863.9782 874.9989 908.6319 920.7645 952.9014 965.5105 974.6458 985.9243 1003.0191 1003.8138 1006.0742 1025.0392 1028.6862 1030.6094 1051.7430 1081.3134 1095.2201 1111.0943 1140.3369 1166.1131 1182.5641 1194.9166 1199.0876 1208.1610 1242.9172 1253.0116 1269.5263 1303.5292 1322.6183 1331.9308 1334.3935 1345.4647 1371.5621 1382.9772 1385.8776 1400.9821 1401.6869 1415.3300 1422.2856 1432.3729 1459.6284 1465.2752 1470.0065 1474.7216 1475.3961 1481.3943 1484.6357 1485.9688 1486.7324 1497.5441 1583.5133 1604.9911 1610.3257 1619.5323 1636.4268 1659.9833 2981.6649 2984.0000 3000.7351 3029.9433 3055.3291 3059.9365 3079.3963 3097.0281 3100.1493 3104.0963 3108.5642 3121.4597 3145.0061 3156.5756 3156.9563 3159.2130 3166.4950 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