Gaussian 09 GINC-KIMIK2029 CBGUSER 000146889 EM64L-G09RevD.01 20-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 164.11979999999994 1 1 AuxInfo=1/0/N:9,10,11,12,13,5,4,7,8,6,2,3,1/E:(2,3,4,5)(8,9)(11,12)/CRV:8.3,9.3,10.3/rA:34ONNCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2s6;s3s6;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1171.inp" -scrdir="/scratch/" chk=000146889.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 000146889 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 16 14 14 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 7 10 11 8 12 13 5 14 15 9 16 17 7 8 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4159 1.375 1.2936 1.4883 1.4931 1.3591 1.4601 1.4602 1.521 1.0977 1.0974 1.5181 1.0966 1.0966 1.4859 1.3418 1.1043 1.0872 1.0946 1.0945 1.0947 1.0931 1.0928 1.0932 1.0927 1.0932 1.0942 1.0942 1.0962 1.0958 1.0954 1.0957 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 10 8 8 12 1 1 1 5 5 14 4 4 4 9 9 16 1 1 7 2 2 6 3 3 6 5 5 5 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 10 11 11 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 7 8 8 6 18 18 6 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 110.9619 124.624 119.7601 115.616 121.6011 121.6416 115.8166 108.8659 109.9604 110.6503 109.4563 109.467 108.4254 111.8441 109.5945 109.6201 109.8119 109.8517 105.9465 120.1049 123.3154 116.5796 128.291 115.9049 115.7241 128.73 111.6406 119.5365 111.013 110.2687 111.0014 108.0745 108.3102 108.0658 108.1807 108.1728 109.4705 110.9391 109.9509 110.0761 108.5215 109.5694 108.7401 112.3694 109.2141 108.3649 110.4269 111.1134 111.7671 107.4596 109.3135 106.5935 110.8402 111.2511 110.187 107.2617 108.6414 108.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 1 1 1 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 8 8 1 1 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 5 14 15 7 8 6 18 6 18 23 24 25 23 24 25 26 27 28 26 27 28 6 19 6 19 29 30 31 29 30 31 32 33 34 32 33 34 9 16 17 9 16 17 9 16 17 20 21 22 20 21 22 20 21 22 2 18 2 18 3 19 3 19 -179.1522 60.9403 -58.8109 -90.0813 90.0004 179.9992 -3.4217 -0.0379 176.5411 -123.0631 116.6915 -3.2591 56.9726 -63.2727 176.7766 75.083 -47.9459 -166.2209 -104.9509 132.0202 13.7452 30.0008 -153.5716 -161.5634 14.8642 -88.1228 152.7327 33.7975 102.806 -16.3386 -135.2737 151.601 32.3447 -88.1097 -39.3325 -158.5888 80.9568 -179.3787 -57.3533 58.5275 -59.1593 62.8661 178.7469 59.5524 -178.4221 -62.5413 60.2596 -179.995 -60.2679 -61.6411 58.1044 177.8315 -177.7795 -58.0341 61.693 -29.9509 153.4648 149.9728 -26.6115 -0.0635 -176.2466 -179.9845 3.8324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6784 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.96D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00170 0.00493 0.00526 0.00557 0.00654 0.01040 0.01243 0.01482 0.01525 0.01923 0.02044 0.02179 0.02367 0.02653 0.02957 0.03703 0.03791 0.04971 0.05480 0.05519 0.05679 0.05765 0.07160 0.07316 0.07341 0.07423 0.07509 0.07518 0.07671 0.07801 0.08246 0.11323 0.12096 0.13655 0.15218 0.15868 0.15905 0.15979 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16011 0.16035 0.16060 0.16116 0.16296 0.16333 0.16789 0.21894 0.22411 0.23260 0.23691 0.24300 0.24508 0.25145 0.25427 0.26121 0.30067 0.30880 0.31851 0.33196 0.33619 0.33805 0.33965 0.33989 0.34030 0.34072 0.34090 0.34108 0.34180 0.34207 0.34239 0.34278 0.34282 0.34301 0.34329 0.34435 0.34455 0.34467 0.34497 0.34851 0.35137 0.35888 0.37038 0.37341 0.42022 0.43446 0.50251 0.52565 0.58303 0.62449 0.76799 RFO step: Lambda=-2.20242374D-07. 1 2 3 0.00169534 0.00000235 0.00000000 0.00000212 0.00000028 0.00000028 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 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 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 2.85405 2.67716 2.54995 2.80464 2.80345 2.54986 2.80351 2.80487 2.88782 2.09465 2.09475 2.92127 2.09054 2.09061 2.68520 2.68500 2.07254 2.07261 2.08912 2.08446 2.08900 2.08697 2.08716 2.08004 2.08930 2.07247 2.08715 2.08914 2.08707 2.07245 2.08693 2.07996 2.08711 1.99300 2.09820 2.18871 1.99577 2.18892 2.09853 1.99524 1.87707 1.89411 1.89444 1.95108 1.95027 1.89531 1.94415 1.90816 1.90692 1.92026 1.92017 1.86232 2.12689 2.12778 2.02717 2.27686 1.98807 2.01811 2.27702 1.98802 2.01799 1.94859 1.92526 1.94801 1.87758 1.88371 1.87770 1.91467 1.91930 1.93379 1.89514 1.89669 1.90367 1.91844 1.92305 1.89917 1.92383 1.88920 1.90963 1.91810 1.89938 1.92282 1.88958 1.92422 1.90923 1.91525 1.93356 1.91826 1.89738 1.89529 1.90353 3.13920 1.02561 -1.03117 -1.59826 1.60129 3.09259 -0.06840 -0.08511 3.03708 -2.15465 2.04535 -0.06050 1.01925 -1.06393 3.11340 2.01758 -0.10593 -2.19959 -1.15826 3.00141 0.90776 0.07921 -3.04216 -3.09840 0.06342 -2.01451 2.20228 0.10912 1.16123 -0.90517 -2.99833 2.15566 0.06043 -2.04443 -1.01814 -3.11337 1.06496 3.12901 -1.02819 1.00399 -1.07672 1.04926 3.08145 1.05162 -3.10559 -1.07341 1.04778 3.13448 -1.06223 -1.07118 1.01553 3.10200 -3.11809 -1.03139 1.05508 -0.06431 3.09696 3.02249 -0.09943 0.06603 -3.09607 -3.02074 0.10035 0.00001 0.00006 0.00009 0.00000 0.00003 0.00006 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00006 -0.00006 0.00016 -0.00010 0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00007 -0.00003 0.00011 -0.00007 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00008 0.00009 0.00007 0.00001 0.00017 0.00023 -0.00001 -0.00011 0.00011 0.00010 0.00005 0.00000 0.00004 0.00003 -0.00012 0.00012 -0.00004 0.00003 0.00006 0.00003 0.00005 0.00003 0.00006 0.00002 -0.00009 0.00006 -0.00003 -0.00008 0.00013 0.00000 0.00005 -0.00001 0.00012 0.00019 -0.00012 0.00038 -0.00023 0.00013 -0.00036 0.00019 -0.00014 0.00022 -0.00009 0.00006 0.00013 -0.00018 -0.00016 0.00007 0.00003 0.00004 0.00000 0.00003 0.00027 -0.00020 -0.00007 0.00005 -0.00009 0.00003 0.00001 0.00008 -0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00018 -0.00009 0.00005 -0.00010 0.00014 -0.00019 0.00009 -0.00004 -0.00025 0.00000 0.00030 -0.00010 0.00006 -0.00007 -0.00005 0.00009 0.00006 -0.00009 -0.00005 0.00003 0.00023 0.00000 -0.00026 0.00004 0.00011 -0.00001 0.00013 0.00121 0.00119 0.00040 -0.00001 0.00140 0.00099 0.00227 0.00233 0.00259 0.00136 0.00142 0.00168 -0.00302 -0.00305 -0.00275 -0.00207 -0.00210 -0.00180 0.00112 0.00147 -0.00047 -0.00012 -0.00301 -0.00311 -0.00292 -0.00149 -0.00160 -0.00141 0.00249 0.00250 0.00228 0.00107 0.00108 0.00086 0.00017 0.00017 0.00026 0.00039 0.00039 0.00048 0.00029 0.00029 0.00038 -0.00010 -0.00014 -0.00012 -0.00012 -0.00015 -0.00014 -0.00017 -0.00021 -0.00019 -0.00117 -0.00076 -0.00116 -0.00075 -0.00062 -0.00098 -0.00064 -0.00100 -0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00008 -0.00004 -0.00002 -0.00007 -0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00008 0.00003 0.00001 0.00012 -0.00009 -0.00003 -0.00004 0.00007 -0.00012 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0.00001 -0.00013 0.00015 -0.00006 0.00000 0.00005 0.00003 0.00002 0.00003 0.00004 0.00002 -0.00010 0.00004 -0.00002 -0.00008 0.00011 0.00000 0.00005 -0.00003 0.00012 0.00022 -0.00009 0.00037 -0.00024 0.00013 -0.00032 0.00011 -0.00011 0.00023 0.00004 -0.00003 0.00010 -0.00022 -0.00009 -0.00005 -0.00003 0.00009 0.00003 0.00004 0.00025 -0.00025 -0.00001 0.00005 -0.00016 0.00010 0.00007 0.00002 -0.00009 0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00025 -0.00010 0.00005 -0.00010 0.00014 -0.00024 -0.00005 -0.00005 -0.00017 0.00006 0.00033 -0.00011 -0.00002 -0.00011 0.00001 0.00009 0.00007 -0.00004 -0.00007 0.00006 0.00029 -0.00006 -0.00031 0.00008 0.00003 0.00001 0.00011 0.00081 0.00106 0.00044 -0.00012 0.00147 0.00091 0.00248 0.00251 0.00284 0.00155 0.00158 0.00191 -0.00266 -0.00266 -0.00239 -0.00168 -0.00169 -0.00141 0.00195 0.00221 -0.00047 -0.00021 -0.00480 -0.00484 -0.00472 -0.00250 -0.00254 -0.00242 0.00287 0.00295 0.00262 0.00071 0.00079 0.00046 0.00073 0.00075 0.00077 0.00092 0.00095 0.00096 0.00069 0.00072 0.00073 -0.00024 -0.00026 -0.00024 -0.00018 -0.00020 -0.00019 -0.00031 -0.00033 -0.00032 -0.00078 -0.00021 -0.00103 -0.00045 -0.00112 -0.00139 -0.00089 -0.00116 2.85410 2.67726 2.55003 2.80467 2.80357 2.55001 2.80345 2.80474 2.88786 2.09472 2.09479 2.92132 2.09056 2.09062 2.68507 2.68515 2.07248 2.07261 2.08916 2.08449 2.08902 2.08700 2.08720 2.08006 2.08919 2.07251 2.08713 2.08906 2.08719 2.07245 2.08698 2.07994 2.08723 1.99323 2.09811 2.18908 1.99552 2.18905 2.09822 1.99535 1.87696 1.89434 1.89448 1.95104 1.95037 1.89509 1.94406 1.90812 1.90689 1.92035 1.92020 1.86237 2.12714 2.12753 2.02716 2.27692 1.98791 2.01821 2.27709 1.98804 2.01790 1.94860 1.92531 1.94802 1.87754 1.88370 1.87768 1.91492 1.91920 1.93384 1.89504 1.89683 1.90343 1.91839 1.92300 1.89900 1.92389 1.88953 1.90952 1.91808 1.89927 1.92282 1.88967 1.92429 1.90919 1.91517 1.93362 1.91855 1.89732 1.89498 1.90361 3.13924 1.02562 -1.03105 -1.59745 1.60234 3.09303 -0.06852 -0.08364 3.03799 -2.15216 2.04786 -0.05766 1.02080 -1.06236 3.11531 2.01493 -0.10859 -2.20197 -1.15994 2.99973 0.90634 0.08116 -3.03995 -3.09887 0.06321 -2.01931 2.19744 0.10439 1.15873 -0.90771 -3.00075 2.15853 0.06338 -2.04181 -1.01743 -3.11258 1.06542 3.12974 -1.02744 1.00475 -1.07579 1.05021 3.08241 1.05231 -3.10487 -1.07268 1.04754 3.13422 -1.06248 -1.07136 1.01533 3.10181 -3.11840 -1.03172 1.05477 -0.06509 3.09675 3.02146 -0.09988 0.06491 -3.09745 -3.02163 0.09919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000029 0.007029 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.160637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 7 10 11 8 12 13 5 14 15 9 16 17 7 8 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.5103 1.4167 1.3494 1.4842 1.4835 1.3493 1.4836 1.4843 1.5282 1.1084 1.1085 1.5459 1.1063 1.1063 1.4209 1.4208 1.0967 1.0968 1.1055 1.103 1.1055 1.1044 1.1045 1.1007 1.1056 1.0967 1.1045 1.1055 1.1044 1.0967 1.1044 1.1007 1.1045 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 7 7 10 8 8 12 1 1 1 5 5 14 4 4 4 9 9 16 1 1 7 2 2 6 3 3 6 5 5 5 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 10 11 11 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 7 8 8 6 18 18 6 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.1907 120.2182 125.4039 114.349 125.4156 120.2371 114.3186 107.5483 108.5244 108.5435 111.7886 111.7424 108.5933 111.3916 109.3296 109.2583 110.0226 110.0175 106.7031 121.8617 121.913 116.1481 130.4547 113.9078 115.6291 130.4635 113.9054 115.6221 111.6462 110.3094 111.6125 107.5776 107.9287 107.5843 109.7022 109.9676 110.7978 108.5835 108.6725 109.0723 109.9184 110.1828 108.8144 110.2273 108.2433 109.4137 109.8991 108.8263 110.1692 108.2649 110.2497 109.3911 109.7355 110.785 109.9082 108.7118 108.5924 109.0643 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 4 4 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 1 1 1 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 8 8 1 1 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 4 4 4 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 5 14 15 7 8 6 18 6 18 23 24 25 23 24 25 26 27 28 26 27 28 6 19 6 19 29 30 31 29 30 31 32 33 34 32 33 34 9 16 17 9 16 17 9 16 17 20 21 22 20 21 22 20 21 22 2 18 2 18 3 19 3 179.8631 58.7633 -59.0816 -91.5733 91.7469 177.1924 -3.9191 -4.8766 174.0119 -123.4521 117.1902 -3.4665 58.3989 -60.9589 178.3845 115.5989 -6.0693 -126.027 -66.3634 171.9683 52.0106 4.5384 -174.303 -177.525 3.6335 -115.4229 126.1811 6.2519 66.5333 -51.8627 -171.7919 123.5102 3.4623 -117.1372 -58.3351 -178.3829 61.0176 179.2792 -58.9112 57.5243 -61.6913 60.1183 176.5538 60.2532 -177.9372 -61.5017 60.0331 179.5925 -60.8616 -61.3738 58.1856 177.7315 -178.6535 -59.094 60.4519 -3.6844 177.4426 173.1761 -5.6969 3.7832 -177.3916 -173.0756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,13,5,4,7,8,6,2,3,1/E:(2,3,4,5)(8,9)(11,12)/CRV:8.3,9.3,10.3/rA:34ONNCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2s6;s3s6;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035911 0.000000 2.948640 4.861149 0.000000 1.415916 3.788867 3.522979 0.000000 2.389796 4.843768 4.600137 1.521027 0.000000 1.375005 2.502745 2.435023 2.299662 3.629654 0.000000 2.479566 1.293636 3.724252 3.210287 4.529018 1.485926 0.000000 2.391153 3.594500 1.359100 3.140387 4.465464 1.341762 2.406757 0.000000 3.745255 5.941073 5.623919 2.517222 1.518083 4.815057 5.604437 5.557937 0.000000 4.503195 1.488326 6.158993 5.111114 6.145695 3.883401 2.465062 4.829403 7.102661 0.000000 2.842802 1.493069 5.246678 3.703538 4.329631 2.958365 2.412511 4.197017 5.556412 2.523059 0.000000 2.910065 5.397306 1.460146 3.542394 4.168877 3.028379 4.473021 2.461489 5.293894 6.821617 5.379512 0.000000 4.370456 6.049891 1.460222 4.761961 5.840971 3.728116 4.829876 2.462041 6.679569 7.220598 6.605660 2.474133 0.000000 2.066650 3.408990 4.230885 1.097741 2.151945 2.576110 2.973081 3.569354 2.751624 4.533459 3.518816 4.500130 5.396976 0.000000 2.074893 4.495372 3.042377 1.097437 2.151855 2.569801 3.653505 2.946106 2.754791 5.790176 4.635061 3.207001 4.066188 1.780714 0.000000 2.622178 4.597133 5.263581 2.152891 1.096646 3.914924 4.580530 4.955296 2.153073 5.825465 3.804154 4.794530 6.605455 2.499165 3.059098 0.000000 2.631690 5.440709 4.384577 2.153161 1.096571 3.913195 5.043227 4.536700 2.153521 6.835035 4.842580 3.634775 5.591548 3.059481 2.497354 1.750964 0.000000 3.401605 2.035006 3.964835 3.946746 5.376091 2.202714 1.104319 2.622460 6.309745 2.632753 3.401979 4.993289 4.792639 3.608455 4.165333 5.537347 5.910589 0.000000 3.363972 3.798106 2.029502 4.048982 5.456631 2.102493 2.572352 1.087163 6.471950 4.783183 4.695043 3.345886 2.553273 4.284432 3.806775 5.925952 5.597960 2.337169 0.000000 4.072908 5.747578 6.127542 2.781962 2.166681 4.994343 5.515498 5.851305 1.094624 6.739432 5.470909 6.006322 7.179925 2.563845 3.123691 2.513146 3.070208 6.148247 6.663755 0.000000 4.541513 6.763669 6.469023 3.466066 2.157221 5.725949 6.532989 6.485866 1.094471 7.920079 6.193014 5.949062 7.536069 3.752440 3.754697 2.479357 2.479479 7.304204 7.445710 1.771851 0.000000 4.079122 6.451064 5.380493 2.781889 2.166602 4.992850 5.910334 5.496256 1.094712 7.640231 6.247629 5.115486 6.246152 3.118875 2.567323 3.069903 2.513911 6.490627 6.369602 1.774688 1.771825 0.000000 4.866274 2.103585 6.864119 5.258284 6.129873 4.485253 3.161343 5.566568 6.939931 1.093055 2.737152 7.445425 7.981233 4.534031 6.026466 5.702878 6.931008 3.416257 5.626756 6.445667 7.696509 7.567760 0.000000 5.077250 2.103270 6.627506 5.881526 6.848905 4.459018 3.127158 5.327017 7.920619 1.092766 2.785161 7.218965 7.687246 5.425292 6.590542 6.449462 7.443029 3.324222 5.241269 7.627973 8.685355 8.495634 1.800734 0.000000 4.928939 2.120101 6.162548 5.435150 6.634238 4.073137 2.588646 4.804022 7.498210 1.093192 3.447725 7.031729 7.050765 4.804435 5.944233 6.466198 7.340176 2.278475 4.540365 7.096491 8.400489 7.911182 1.790331 1.791464 0.000000 2.620633 2.111818 5.393290 3.115151 3.524403 3.115583 2.810240 4.447598 4.634561 3.124183 1.092705 5.428221 6.785700 2.838523 4.152203 2.900477 4.178897 3.817545 5.081461 4.486189 5.229045 5.412931 3.030977 3.618094 3.982062 0.000000 2.579407 2.125519 4.743915 3.744909 4.309973 2.766512 2.651287 3.851551 5.703401 3.313061 1.093222 4.699476 6.129119 3.874174 4.603970 3.851856 4.577922 3.687530 4.441475 5.824201 6.294583 6.334619 3.732412 3.383807 4.149766 1.816147 0.000000 3.921265 2.115714 6.277297 4.742259 5.238574 4.011805 3.283138 5.204170 6.410312 2.522630 1.094191 6.388462 7.617900 4.480610 5.704259 4.570673 5.760266 4.138669 5.611372 6.252636 6.963068 7.180097 2.559635 2.465944 3.593117 1.782756 1.773740 0.000000 2.753156 5.608058 2.108243 2.988541 3.368457 3.247073 4.731322 2.972842 4.357474 7.065038 5.483067 1.094250 3.085004 4.033340 2.572581 4.127799 2.750539 5.323540 3.956491 5.154946 4.965977 4.119725 7.550574 7.571849 7.316482 5.310927 4.915672 6.523575 0.000000 3.997394 6.420471 2.118229 4.580546 5.083149 4.072385 5.481696 3.328767 6.122679 7.822620 6.395772 1.096226 2.529529 5.558481 4.150820 5.734527 4.412857 5.927508 4.040869 6.911143 6.697055 5.845673 8.490399 8.163897 8.002677 6.483859 5.644465 7.372593 1.766041 0.000000 2.677115 4.978930 2.125875 3.654998 4.175210 2.913639 4.254647 2.658423 5.498989 6.413747 4.757730 1.095754 3.305479 4.588746 3.646519 4.562545 3.635894 4.930210 3.565893 6.189055 6.083414 5.532322 7.048055 6.684023 6.760028 4.911085 3.935513 5.689127 1.786389 1.757402 0.000000 4.851089 6.893259 2.114273 5.042029 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1.484272 5.144285 6.207590 3.833569 4.834375 2.457815 7.173748 7.185434 6.952384 2.493511 0.000000 2.138547 3.294991 4.454728 1.108443 2.195777 2.708161 3.136350 3.766795 2.827241 4.514210 3.105384 4.495682 5.777836 0.000000 2.138830 4.453603 3.302291 1.108492 2.195236 2.710865 3.768549 3.141640 2.815039 5.774398 4.494387 3.108210 4.525244 1.800260 0.000000 2.670599 4.549732 5.447438 2.162936 1.106267 4.005223 4.659817 5.105003 2.187374 5.885947 3.587299 4.840574 6.900462 2.528861 3.100171 0.000000 2.657905 5.427806 4.557319 2.162046 1.106306 3.996797 5.091934 4.659653 2.187338 6.879715 4.815610 3.597463 5.898560 3.099492 2.536081 1.775176 0.000000 3.433524 2.055033 3.879865 4.249856 5.627697 2.137776 1.096738 2.540178 6.721190 2.557353 3.452394 4.967893 4.709506 4.010333 4.476186 5.728127 6.050728 0.000000 3.433809 3.879909 2.054994 4.250984 5.630065 2.137633 2.540063 1.096776 6.717967 4.709428 4.967532 3.452659 2.557570 4.472803 4.015375 6.060736 5.727644 2.176415 0.000000 4.197814 5.710724 6.428392 2.815177 2.207411 5.196084 5.758799 6.113849 1.105514 6.833809 5.040219 5.969232 7.702301 2.651914 3.184866 2.559904 3.116392 6.661221 6.940413 0.000000 4.636309 6.736917 6.739081 3.495613 2.188632 5.891713 6.705384 6.705970 1.103047 8.009859 5.902287 5.902761 8.014783 3.831290 3.825647 2.518210 2.523926 7.680512 7.680651 1.781966 0.000000 4.193581 6.442759 5.694682 2.821164 2.206939 5.196027 6.123129 5.751943 1.105451 7.718521 5.986203 5.010427 6.819809 3.212686 2.644922 3.115881 2.553436 6.950628 6.657890 1.787899 1.781991 0.000000 5.013549 2.127797 6.874423 5.337226 6.323508 4.483284 3.194759 5.560220 7.108853 1.104377 2.743475 7.606436 7.932842 4.529417 5.999871 5.979507 7.138624 3.371396 5.481982 6.603888 7.925525 7.683010 0.000000 5.080222 2.131227 6.767169 5.861050 6.783015 4.477038 3.161851 5.476658 7.858396 1.104479 2.767261 7.501049 7.795792 5.327992 6.583646 6.336372 7.399873 3.275685 5.364302 7.557797 8.606609 8.480378 1.793590 0.000000 4.941260 2.138779 6.037019 5.574967 6.799821 3.970740 2.558648 4.689843 7.766563 1.100710 3.442274 7.028247 6.872662 4.985335 6.035265 6.632687 7.436533 2.175301 4.321006 7.444469 8.673004 8.181436 1.791530 1.796087 0.000000 3.545500 2.130910 6.279830 3.658312 4.160139 3.814289 3.202796 5.212443 4.975110 2.809444 1.105609 6.505640 7.634799 2.963852 4.626619 3.575277 5.018075 4.079790 5.648336 4.555072 5.619410 5.768506 2.604944 3.220528 3.788386 0.000000 2.145382 2.127504 5.006204 2.815273 3.251490 2.727046 2.646984 4.118250 4.514772 3.429867 1.096705 5.039634 6.435371 2.696329 3.833602 2.690594 3.804406 3.716531 4.774383 4.512590 5.125226 5.259931 3.770437 3.719654 4.253814 1.806539 0.000000 3.810126 2.116020 6.342618 4.535088 4.980876 3.951731 3.244586 5.277967 6.124908 2.681703 1.104471 6.583804 7.668268 4.184130 5.517875 4.275322 5.559917 4.052890 5.662623 5.945676 6.670464 6.935224 2.998083 2.491722 3.706666 1.790746 1.796620 0.000000 3.547558 6.279496 2.130629 3.663787 4.172800 3.813894 5.211882 3.201608 4.963206 7.633390 6.506249 1.105525 2.810062 4.629250 2.967185 5.043672 3.597724 5.647359 4.077906 5.744709 5.622580 4.523161 8.184054 8.276749 7.697073 7.012072 5.675735 7.321435 0.000000 3.810363 6.343503 2.116168 4.537710 4.988017 3.951938 5.278746 3.245541 6.111531 7.670318 6.582964 1.104431 2.680340 5.518485 4.185997 5.586144 4.281403 5.663814 4.054791 6.918773 6.668955 5.909828 8.407712 8.111545 7.731543 7.319821 5.733732 7.185406 1.790890 0.000000 2.146086 5.006843 2.127351 2.816835 3.257623 2.727093 4.118718 2.647102 4.503509 6.436282 5.039659 1.096693 3.429405 3.833846 2.695138 3.829829 2.692407 4.774905 3.716953 5.248112 5.123648 4.482143 7.046398 6.933082 6.673390 5.674309 4.127453 5.735311 1.806707 1.796327 0.000000 5.017722 6.876465 2.128308 5.348098 6.338663 4.485434 5.562057 3.195668 7.106073 7.933859 7.608921 2.743076 1.104357 6.007435 4.543799 7.162568 6.001178 5.483269 3.371051 7.664510 7.934684 6.591833 8.589381 8.626461 7.630541 8.188742 7.048904 8.408753 2.605762 2.995344 3.770710 0.000000 4.942753 6.037040 2.138693 5.582065 6.809287 3.971112 4.689884 2.558863 7.764298 6.872457 7.027734 3.441951 1.100670 6.038574 4.997516 7.454247 6.643600 4.320973 2.175192 8.167286 8.678623 7.437826 7.630218 7.503354 6.404702 7.699358 6.672496 7.728823 3.788534 3.705613 4.253401 1.791922 0.000000 5.078502 6.764638 2.130561 5.865128 6.790312 4.474897 5.474443 3.161093 7.849983 7.794352 7.496549 2.766380 1.104452 6.584375 5.336172 7.420121 6.344104 5.362775 3.276365 8.463514 8.608372 7.536571 8.623978 8.286669 7.503218 8.274100 6.927750 8.105354 3.221849 2.489831 3.717532 1.793652 1.795943 0.000000 0.6896965 0.5389820 0.3236084 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= 168 168 168 168 169 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6730 LenP2D= 21972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.01D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.110156072687 -577.185004876864 -0.074848804177 -577.202852822958 -0.017847946094 -576.675521791295 0.527331031664 -577.295456708288 -0.619934916993 -577.333642531068 -0.038185822780 -577.338812382479 -0.005169851412 -577.339501578677 -0.000689196198 -577.339578379554 -0.000076800877 -577.339580705151 -0.000002325597 -577.339781846242 -0.000201141090 -577.339781947285 -0.000000101043 -577.339781960255 -0.000000012970 -577.339782098777 -0.000000138522 -577.339782155067 -0.000000056289 -577.339782155912 -0.000000000845 -577.339782155918 -0.000000000006 -577.339782155958 -0.000000000040 -577.339782156 18 5.752366782114e+02 -3.045010776983e+03 1.034162725372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.98678617e-01 -1.42381784e+00 -4.10119827e-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 8 7 7 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 -0.004355183 -0.009048152 0.035920160 -0.036389934 0.023878413 0.024047442 -0.003445706 0.001951973 0.009805431 0.009127107 0.036483271 -0.015938824 -0.001044529 -0.002260501 0.006137679 -0.075483166 0.001069755 -0.002437140 0.061578020 -0.024629471 -0.016424984 0.049953542 -0.035846281 -0.023694368 0.001123152 0.003460132 -0.002258063 0.014157790 0.002420853 -0.000984867 -0.009870680 -0.005048635 -0.003565994 0.004037310 0.010518187 0.008262856 -0.001538948 -0.010142489 -0.005464768 -0.005871372 0.000353050 -0.007830856 0.006049156 -0.003119424 -0.005898102 -0.006060100 0.000443362 0.003532158 0.004922957 -0.002150586 0.004260071 0.001247426 -0.000385854 0.004909821 -0.007156217 -0.003336261 -0.008289830 -0.004393938 0.002692603 -0.005500350 0.001157299 0.005352772 0.001225561 0.005743027 0.000241663 -0.004631970 -0.006320609 0.002837367 -0.001627180 -0.005514105 -0.002732268 0.003402450 -0.001424191 -0.003029175 -0.004382672 0.003784459 0.005795055 0.004214004 0.005519580 0.002829770 0.001830283 -0.004788728 0.000157435 0.000887719 0.000895148 0.008226406 0.001755827 0.003943886 -0.004433532 -0.002259265 -0.004348272 0.001863195 0.000394724 0.002532638 0.003833702 0.001086055 -0.001969636 -0.000727768 -0.003846271 0.004202819 -0.007518566 0.003363264 0.075483166 0.014749689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.370401555370 -577.370447033910 -0.000045478540 -577.370445555971 0.000001477939 -577.370449744725 -0.000004188754 -577.370449375147 0.000000369578 -577.370449903382 -0.000000528235 -577.370449994708 -0.000000091326 -577.370450000153 -0.000000005445 -577.370450000445 -0.000000000292 -577.370450000475 -0.000000000030 -577.370450000471 0.000000000004 -577.370450000 11 5.744246297058e+02 -3.015604570727e+03 1.020025007460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.910560 -14.202823 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85938 0.93994 0.93335 1.34582 0.95475 1.11841 0.47620 0.18473 0.38254 1.15921 0.83109 0.82946 0.68507 0.96931 1.02327 1.06745 0.06167 0.16294 0.28354 1.15921 0.83109 0.82948 0.68506 0.97511 1.01685 1.06800 0.06208 0.16141 0.28465 1.17451 0.81408 0.74984 0.63580 0.95757 0.76179 0.83551 0.18918 0.02714 0.10913 1.17427 0.81427 0.72650 0.61190 0.93286 0.84847 0.88671 0.20243 0.05353 0.12923 1.17428 0.81414 0.75548 0.26406 0.90172 0.80350 0.87291 0.02678 -0.04667 0.15066 1.17444 0.81411 0.77198 0.44108 0.88226 0.89067 0.79996 0.01414 0.14004 0.20005 1.17444 0.81411 0.77197 0.44123 0.85355 0.91935 0.80006 -0.00514 0.15943 0.20003 1.17423 0.81441 0.72366 0.69052 0.92427 0.87989 0.90446 0.19910 0.15839 0.18865 1.17426 0.81434 0.73862 0.70801 0.80918 0.93209 0.94683 0.08933 0.17327 0.19428 1.17423 0.81434 0.73363 0.73681 0.99726 0.80919 0.89156 0.21203 0.10529 0.16165 1.17423 0.81434 0.73366 0.73669 0.93982 0.86561 0.89261 0.17949 0.13709 0.16225 1.17426 0.81434 0.73865 0.70796 0.89177 0.84904 0.94722 0.13767 0.12460 0.19453 0.51546 0.26682 0.51540 0.26722 0.51158 0.27048 0.51143 0.27061 0.51318 0.24931 0.51315 0.24929 0.50935 0.27604 0.50849 0.24519 0.50939 0.27586 0.50659 0.23220 0.50659 0.23005 0.51039 0.25157 0.50689 0.24327 0.50382 0.19093 0.50706 0.23524 0.50690 0.24311 0.50709 0.23531 0.50385 0.19106 0.50660 0.23217 0.51042 0.25158 0.50661 0.23003 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 O N N 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 -0.327487 -0.073017 -0.072942 -0.254545 -0.380172 0.283149 -0.128744 -0.129018 -0.657594 -0.580216 -0.635989 -0.635797 -0.580044 0.217718 0.217371 0.217940 0.217958 0.237512 0.237559 0.214606 0.246329 0.214746 0.261213 0.263362 0.238037 0.249844 0.305254 0.257699 0.249990 0.257598 0.305086 0.261229 0.238005 0.263360 1.00000 -2.48703123e-01 -1.39933661e+00 -6.43969022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6321 -3.5568 -1.6368 3.9660 -32.5615 -54.9498 -77.7760 -4.8707 0.9342 4.9117 22.5342 0.1460 -22.6802 -4.8707 0.9342 4.9117 -37.3957 -20.9625 0.6631 19.1928 -53.5581 -1.9481 -3.1227 -7.3281 -12.7623 -2.1739 -1814.6191 -1750.9281 -257.6084 1.6320 -2.1398 7.0450 -15.4861 -12.1298 -65.4780 -594.9620 -398.4783 -353.5295 -4.7582 -1.2433 9.2956 0 -577.37045 5.157E-9 3.752E-5 16.7536589,0.1085229,-16.8621817,-3.6212259,0.6945494,3.6517587 C01 [X(C10H21N2O1)] -0.3017088 -1.4716569 -0.6689004 @ 0.000064508 0.000035663 0.000019347 0.000023212 0.000001057 0.000049278 0.000123314 0.000069206 -0.000056162 0.000005763 -0.000012809 0.000042645 -0.000001368 0.000011918 0.000026054 -0.000163120 -0.000023810 -0.000016273 0.000113130 -0.000019923 -0.000092334 0.000016595 -0.000080926 -0.000000261 0.000004341 -0.000010448 -0.000003273 0.000022237 0.000029313 -0.000009586 -0.000106554 0.000096007 -0.000033920 -0.000004006 -0.000010456 0.000015118 -0.000118724 0.000009278 0.000006718 0.000005810 0.000016159 -0.000039144 -0.000003522 -0.000004489 -0.000021639 -0.000001236 -0.000005929 0.000004781 0.000005706 -0.000002903 -0.000008659 -0.000015459 0.000019812 0.000001956 -0.000018325 -0.000022581 0.000050810 -0.000007866 0.000003590 -0.000010640 -0.000000002 0.000008713 -0.000003786 0.000007522 0.000000081 -0.000005151 -0.000013564 -0.000001087 0.000007037 -0.000016458 -0.000009216 0.000010050 -0.000006715 -0.000013774 0.000014433 0.000022619 -0.000034593 0.000001682 -0.000012321 -0.000016658 0.000024585 0.000012399 -0.000016938 0.000013908 -0.000009842 0.000000210 0.000010889 0.000002175 -0.000021681 0.000008232 0.000002791 0.000014296 -0.000016547 0.000026321 -0.000001453 0.000002739 0.000005689 0.000007417 0.000000058 0.000034954 -0.000013049 0.000007057 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,13,5,4,7,8,6,2,3,1/E:(2,3,4,5)(8,9)(11,12)/CRV:8.3,9.3,10.3/rA:34ONNCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2s6;s3s6;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000146889 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H21N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 1 1 AuxInfo=1/0/N:9,10,11,12,13,5,4,7,8,6,2,3,1/E:(2,3,4,5)(8,9)(11,12)/CRV:8.3,9.3,10.3/rA:34ONNCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2s6;s3s6;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22125.inp" -scrdir="/scratch/" chk=000146889-Freq.chk nprocshared=8 mem=21GB #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 000146889 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 16 14 14 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 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 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 (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| 0.000185 0.000056 0.035717 0.010264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.467123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.7845257631 172 396 172 51 51 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 34 34 34 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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,13,5,4,7,8,6,2,3,1/E:(2,3,4,5)(8,9)(11,12)/CRV:8.3,9.3,10.3/rA:34ONNCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2s6;s3s6;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050261 0.000000 3.051374 4.976277 0.000000 1.510297 3.759272 3.763982 0.000000 2.451135 4.809720 4.817441 1.528170 0.000000 1.416690 2.515569 2.515520 2.457954 3.750922 0.000000 2.480191 1.349374 3.717912 3.347475 4.635779 1.420946 0.000000 2.480717 3.717979 1.349328 3.349548 4.639284 1.420843 2.411918 0.000000 3.844433 5.908989 5.902683 2.539349 1.545867 4.989958 5.791735 5.788087 0.000000 4.524820 1.484152 6.161100 5.137239 6.197302 3.833276 2.457518 4.834294 7.178609 0.000000 2.972327 1.483522 5.600829 3.535448 4.143877 3.134935 2.518156 4.525330 5.244012 2.493812 0.000000 2.973568 5.601314 1.483552 3.539260 4.152648 3.135051 4.525673 2.518275 5.232874 6.952950 5.862039 0.000000 4.526315 6.161169 1.484272 5.144285 6.207591 3.833569 4.834374 2.457815 7.173748 7.185433 6.952384 2.493511 0.000000 2.138547 3.294991 4.454729 1.108443 2.195777 2.708161 3.136349 3.766795 2.827240 4.514210 3.105385 4.495682 5.777836 0.000000 2.138830 4.453603 3.302292 1.108492 2.195237 2.710865 3.768549 3.141639 2.815038 5.774397 4.494387 3.108210 4.525244 1.800260 0.000000 2.670599 4.549732 5.447438 2.162936 1.106267 4.005223 4.659817 5.105003 2.187374 5.885947 3.587299 4.840574 6.900462 2.528861 3.100170 0.000000 2.657905 5.427806 4.557319 2.162046 1.106305 3.996797 5.091933 4.659653 2.187338 6.879714 4.815610 3.597463 5.898560 3.099492 2.536080 1.775177 0.000000 3.433523 2.055033 3.879865 4.249855 5.627697 2.137775 1.096738 2.540178 6.721189 2.557352 3.452393 4.967893 4.709505 4.010333 4.476186 5.728126 6.050727 0.000000 3.433810 3.879910 2.054995 4.250984 5.630066 2.137634 2.540063 1.096777 6.717967 4.709428 4.967532 3.452659 2.557570 4.472803 4.015376 6.060736 5.727644 2.176415 0.000000 4.197814 5.710724 6.428393 2.815177 2.207411 5.196084 5.758798 6.113848 1.105513 6.833808 5.040219 5.969232 7.702301 2.651913 3.184866 2.559904 3.116392 6.661220 6.940413 0.000000 4.636309 6.736916 6.739081 3.495613 2.188631 5.891713 6.705384 6.705970 1.103047 8.009858 5.902287 5.902760 8.014784 3.831290 3.825647 2.518209 2.523926 7.680512 7.680651 1.781966 0.000000 4.193581 6.442759 5.694682 2.821164 2.206940 5.196028 6.123128 5.751942 1.105451 7.718521 5.986203 5.010427 6.819809 3.212685 2.644922 3.115881 2.553436 6.950628 6.657891 1.787899 1.781992 0.000000 5.013548 2.127797 6.874423 5.337226 6.323508 4.483284 3.194760 5.560220 7.108852 1.104377 2.743475 7.606436 7.932842 4.529417 5.999870 5.979507 7.138624 3.371396 5.481982 6.603888 7.925524 7.683010 0.000000 5.080221 2.131227 6.767169 5.861049 6.783014 4.477037 3.161851 5.476658 7.858395 1.104478 2.767261 7.501049 7.795791 5.327992 6.583646 6.336372 7.399873 3.275684 5.364301 7.557797 8.606608 8.480378 1.793590 0.000000 4.941260 2.138779 6.037019 5.574966 6.799821 3.970740 2.558648 4.689843 7.766562 1.100710 3.442273 7.028247 6.872661 4.985335 6.035265 6.632686 7.436533 2.175301 4.321006 7.444468 8.673003 8.181436 1.791530 1.796086 0.000000 3.545500 2.130910 6.279831 3.658312 4.160140 3.814289 3.202795 5.212443 4.975110 2.809443 1.105609 6.505640 7.634799 2.963853 4.626619 3.575277 5.018076 4.079790 5.648337 4.555072 5.619409 5.768507 2.604943 3.220527 3.788386 0.000000 2.145382 2.127504 5.006204 2.815273 3.251491 2.727046 2.646983 4.118250 4.514771 3.429866 1.096705 5.039634 6.435370 2.696330 3.833601 2.690594 3.804406 3.716530 4.774383 4.512590 5.125226 5.259931 3.770437 3.719653 4.253814 1.806539 0.000000 3.810126 2.116020 6.342618 4.535088 4.980876 3.951731 3.244586 5.277967 6.124907 2.681702 1.104471 6.583804 7.668268 4.184130 5.517875 4.275322 5.559917 4.052889 5.662624 5.945675 6.670463 6.935224 2.998082 2.491721 3.706666 1.790745 1.796620 0.000000 3.547558 6.279496 2.130629 3.663787 4.172800 3.813893 5.211881 3.201608 4.963206 7.633389 6.506248 1.105524 2.810062 4.629249 2.967185 5.043671 3.597723 5.647358 4.077906 5.744708 5.622580 4.523160 8.184054 8.276748 7.697072 7.012071 5.675735 7.321434 0.000000 3.810363 6.343502 2.116167 4.537710 4.988018 3.951938 5.278745 3.245541 6.111531 7.670317 6.582963 1.104431 2.680339 5.518485 4.185997 5.586144 4.281403 5.663814 4.054790 6.918773 6.668956 5.909828 8.407712 8.111544 7.731542 7.319820 5.733732 7.185406 1.790890 0.000000 2.146086 5.006843 2.127351 2.816834 3.257622 2.727092 4.118717 2.647102 4.503508 6.436281 5.039658 1.096694 3.429405 3.833846 2.695138 3.829828 2.692406 4.774904 3.716954 5.248112 5.123647 4.482142 7.046398 6.933081 6.673389 5.674308 4.127453 5.735310 1.806707 1.796327 0.000000 5.017722 6.876464 2.128308 5.348098 6.338664 4.485434 5.562056 3.195667 7.106073 7.933858 7.608920 2.743075 1.104358 6.007434 4.543798 7.162567 6.001177 5.483268 3.371050 7.664509 7.934684 6.591832 8.589381 8.626460 7.630540 8.188742 7.048904 8.408753 2.605762 2.995344 3.770710 0.000000 4.942754 6.037040 2.138694 5.582066 6.809288 3.971112 4.689884 2.558863 7.764298 6.872456 7.027733 3.441952 1.100670 6.038574 4.997516 7.454247 6.643600 4.320973 2.175191 8.167286 8.678624 7.437826 7.630218 7.503353 6.404701 7.699358 6.672496 7.728823 3.788535 3.705613 4.253402 1.791922 0.000000 5.078502 6.764637 2.130560 5.865128 6.790312 4.474897 5.474443 3.161092 7.849983 7.794351 7.496548 2.766380 1.104451 6.584375 5.336172 7.420121 6.344103 5.362774 3.276364 8.463514 8.608372 7.536570 8.623977 8.286668 7.503217 8.274099 6.927749 8.105354 3.221849 2.489831 3.717532 1.793652 1.795943 0.000000 C10H21N2O(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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,13,5,4,7,8,6,2,3,1/E:(2,3,4,5)(8,9)(11,12)/CRV:8.3,9.3,10.3/rA:34ONNCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2s6;s3s6;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6896966 0.5389821 0.3236084 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= 7260 NPrTT= 35847 LenC2= 6730 LenP2D= 21972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.01D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.168492213901 -577.244318387125 -0.075826173224 -577.364327588087 -0.120009200962 -577.364415157174 -0.000087569087 -577.370129183598 -0.005714026423 -577.370413365985 -0.000284182387 -577.370442105174 -0.000028739190 -577.370445665240 -0.000003560065 -577.370448439847 -0.000002774607 -577.370447589062 0.000000850785 -577.370448738747 -0.000001149685 -577.370448757083 -0.000000018336 -577.370448763927 -0.000000006844 -577.370448764194 -0.000000000267 -577.370448764235 -0.000000000040 -577.370448764227 0.000000000008 -577.370448764 16 5.744247360506e+02 -3.015604910100e+03 1.020025199522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383723. IVT= 110070 IEndB= 110070 NGot= 2818572288 MDV= 2707777338 LenX= 2707777338 LenY= 2707747313 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283501. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 8.66D+02 2.78D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 3.63D+02 3.25D+00. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 5.58D-01 1.27D-01. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 4.04D-05 8.05D-04. 43 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 1.01D-09 3.46D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 3.65D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 454 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.036 -0.020 130.271 -0.005 5.268 88.722 483.753 -0.087 185.759 0.007 13.209 144.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.500S 2017-07-20T12:54:41.000+02:00 -18.91054 -14.20283 -14.20280 -10.10777 -10.10773 -10.10181 -10.06867 -10.06420 -10.06418 -10.05371 -10.05369 -10.00553 -9.98356 -1.08516 -1.03064 -1.02919 -0.87259 -0.82028 -0.81309 -0.79691 -0.79623 -0.75729 -0.72516 -0.67232 -0.64374 -0.64056 -0.61151 -0.60863 -0.57654 -0.57382 -0.56374 -0.56040 -0.54485 -0.51783 -0.50829 -0.50704 -0.50037 -0.49832 -0.48989 -0.48953 -0.47888 -0.47651 -0.46377 -0.45922 -0.42582 -0.42361 -0.41492 -0.40293 -0.39796 -0.35536 -0.32184 -0.21949 -0.12940 -0.09454 -0.06215 -0.06098 -0.05326 -0.03890 -0.03569 -0.02416 -0.02392 -0.01854 0.00139 0.00150 0.01042 0.02091 0.02371 0.02486 0.03292 0.03574 0.03747 0.04587 0.05430 0.05702 0.06360 0.07210 0.07654 0.08047 0.08890 0.09000 0.09264 0.10020 0.10220 0.11155 0.11261 0.12203 0.13251 0.14287 0.15455 0.16469 0.16498 0.18073 0.18302 0.18320 0.18985 0.19862 0.20134 0.21102 0.21747 0.22676 0.23907 0.25072 0.25505 0.27545 0.28316 0.29700 0.30169 0.31255 0.32578 0.32632 0.35836 0.37048 0.39576 0.41312 0.41605 0.42337 0.46715 0.51822 0.52701 0.60694 0.61853 0.65512 0.71962 0.73315 0.75151 0.76382 0.77040 0.78090 0.78842 0.80105 0.82255 0.85332 0.86079 0.89550 0.90281 0.90439 0.92069 0.93228 0.93759 0.94203 0.94441 0.97503 0.98735 1.00067 1.00378 1.01261 1.02704 1.03375 1.05857 1.07170 1.08890 1.10464 1.15604 1.15807 1.19282 1.27732 1.32741 1.43295 1.61172 22.19292 22.38527 22.38735 22.40596 22.42562 22.44958 22.44972 22.48923 22.54702 22.55048 31.31131 31.38391 41.42250 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 O N N 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 -0.327512 -0.072903 -0.072893 -0.254488 -0.380264 0.283024 -0.128837 -0.128918 -0.657558 -0.580265 -0.635930 -0.635793 -0.580168 0.217723 0.217372 0.217957 0.217974 0.237558 0.237551 0.214604 0.246322 0.214742 0.261218 0.263367 0.238064 0.249824 0.305222 0.257673 0.249988 0.257590 0.305076 0.261240 0.238047 0.263390 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.327512 -0.072903 -0.072893 0.180607 0.055667 0.283024 0.108722 0.108634 0.018110 0.182385 0.176790 0.176861 0.182509 1.00000 4.17673682e-05 -1.55349951e+00 -5.39302370e-01 2.21036307e+02 -2.01664117e-02 1.30270710e+02 -4.78646684e-03 5.26806963e+00 8.87224329e+01 -8.8572 -4.4845 0.0001 0.0007 0.0007 7.4542 31.5218 52.8200 53.2253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4976 52.8133 53.1995 73.2063 73.9860 107.9691 109.9189 121.1559 123.8974 156.5262 159.5102 178.1936 218.2767 266.0704 275.7269 285.6450 302.3518 327.0414 339.8807 367.5496 415.6894 448.5357 452.5609 488.0473 622.5386 754.7397 762.6967 812.5404 815.3925 872.8402 879.9925 886.6892 906.3744 918.8323 948.6539 1037.9891 1038.4851 1046.9068 1091.0433 1091.5968 1104.7124 1123.7221 1131.3488 1132.5829 1144.6701 1144.7591 1177.3159 1203.1556 1222.1945 1279.6894 1293.7889 1297.7881 1335.4745 1377.2740 1405.1936 1407.2252 1426.6440 1432.5279 1439.3568 1440.9501 1451.3430 1458.4186 1458.8688 1463.4159 1467.2394 1471.8657 1478.7334 1482.9710 1489.2956 1489.3967 1491.3920 1495.3799 1499.9381 1628.0537 1648.4047 2968.9819 2989.1378 2991.6632 2992.1721 2995.8750 2996.5817 3000.7567 3025.2564 3056.3290 3074.3919 3075.0370 3084.1970 3084.4864 3086.2718 3097.3303 3122.5373 3123.4695 3130.1368 3137.0557 3150.8651 3151.4454 3.5232 2.3078 1.8983 2.1710 2.6826 1.2119 1.1641 2.6393 1.6212 1.3700 1.3663 2.3958 1.1100 2.5367 2.9736 3.1151 3.3592 6.2051 3.4669 2.9291 2.3724 2.9469 4.3405 2.9105 4.2409 1.3762 2.5928 4.9210 6.7164 3.9025 1.2650 1.2094 1.9167 1.4437 5.0469 1.6750 1.7332 2.8781 1.2247 1.2335 1.6056 1.8055 2.2150 1.3962 1.4001 1.3974 2.0845 2.3760 1.2912 1.1088 2.1427 1.3660 2.3484 1.7631 1.2041 1.7192 1.1835 1.1667 1.2057 1.2392 1.2786 1.0475 1.0427 1.0576 1.0571 1.0635 1.0623 1.0405 1.0778 1.0560 1.0861 1.0494 1.2040 4.3688 5.7147 1.0561 1.0371 1.0362 1.0362 1.0347 1.0350 1.0595 1.1060 1.1045 1.1012 1.1012 1.1025 1.1025 1.1020 1.0991 1.0999 1.1013 1.0921 1.0899 1.1004 1.1003 0.0021 0.0038 0.0032 0.0069 0.0087 0.0083 0.0083 0.0228 0.0147 0.0198 0.0205 0.0448 0.0312 0.1058 0.1332 0.1498 0.1809 0.3910 0.2360 0.2331 0.2415 0.3493 0.5238 0.4084 0.9684 0.4619 0.8886 1.9142 2.6310 1.7517 0.5772 0.5602 0.9277 0.7181 2.6761 1.0633 1.1013 1.8585 0.8590 0.8660 1.1545 1.3433 1.6704 1.0552 1.0808 1.0790 1.7023 2.0265 1.1364 1.0698 2.1132 1.3555 2.4677 1.9704 1.4008 2.0058 1.4192 1.4107 1.4717 1.5160 1.5868 1.3127 1.3075 1.3345 1.3408 1.3574 1.3686 1.3482 1.4084 1.3802 1.4234 1.3826 1.5959 6.8226 9.1489 5.4849 5.4595 5.4642 5.4657 5.4716 5.4756 5.6210 5.9638 6.0786 6.1325 6.1353 6.1787 6.1800 6.1845 6.2124 6.3183 6.3305 6.3042 6.3194 6.4366 6.4387 0.0043 0.2267 0.2599 0.5255 3.3191 0.2933 0.3071 1.0199 0.1965 0.0161 0.0966 0.3069 0.2577 0.1199 2.4181 2.8513 0.2006 10.5170 0.4984 19.5458 5.7575 5.3580 6.2115 0.7836 19.1653 4.7937 0.0213 22.7510 9.1801 7.4862 12.2872 0.2972 0.9826 18.7983 120.9347 29.3455 29.9933 2.3484 1.8282 11.3199 164.1386 42.4827 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