Gaussian 09 GINC-KIMIK2032 CBGUSER 000262548 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:13,14,10,9,8,11,7,5,12,15,6,4,2,3,1/E:(1,2)/CRV:9.3,10.3,13.2,15.1/rA:34O1N2NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s5;s7s9;s6;s2s7s11;s6;s6;s1s3s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26774.inp" -scrdir="/scratch/" chk=000262548.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262548 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R34 R35 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 3 12 15 32 15 33 34 6 8 9 16 11 13 14 8 10 12 17 18 19 10 20 21 22 23 12 24 25 26 27 28 29 30 31 1.2099 1.3816 1.3004 1.4353 1.0286 1.4273 1.0161 1.0087 1.5612 1.5465 1.5529 1.1061 1.5595 1.5402 1.54 1.5449 1.55 1.5255 1.1103 1.1007 1.1013 1.5461 1.1019 1.1015 1.1005 1.1023 1.5103 1.1116 1.1053 1.0942 1.0954 1.0965 1.0947 1.0941 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 15 15 15 33 6 6 6 8 8 9 5 5 5 11 11 13 8 8 8 10 10 12 5 5 5 7 7 18 5 5 5 10 10 20 7 7 7 9 9 22 6 6 6 12 12 24 2 2 7 6 6 6 26 26 27 6 6 6 29 29 30 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 12 15 32 32 33 34 34 8 9 16 9 16 16 11 13 14 13 14 14 10 12 17 12 17 17 7 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 7 11 11 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 121.7127 115.2426 119.9856 118.3848 114.4349 120.0388 112.5955 109.2 112.0163 109.5975 102.769 111.9777 111.1404 110.4568 109.8081 109.7596 108.9155 109.3627 108.503 103.4974 106.6018 112.9102 110.0587 111.9834 111.3909 100.7703 113.6411 111.6174 112.8627 111.3646 106.6757 105.9081 110.2207 111.9175 110.8089 111.6999 106.3574 105.3217 111.8813 110.1998 112.1598 111.1243 106.2402 113.9498 109.0584 108.7221 107.3563 111.7324 105.6592 115.1146 128.6102 116.2718 111.7163 111.2265 111.7514 107.1694 107.5919 107.1326 111.5638 111.7233 111.3626 107.2336 107.3926 107.3187 126.7795 121.0708 112.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 3 3 2 2 32 32 33 33 34 34 8 8 8 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 5 5 5 13 13 13 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 11 11 11 13 13 13 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 10 10 17 17 5 5 5 20 20 20 21 21 21 6 6 24 24 25 25 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 3 12 12 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 32 7 11 1 4 1 4 1 3 1 3 11 13 14 11 13 14 11 13 14 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 18 19 5 18 19 5 18 19 9 22 23 9 22 23 9 22 23 2 11 2 11 2 11 7 22 23 7 22 23 7 22 23 2 7 2 7 2 7 164.1256 12.6222 175.6592 -5.0381 0.9863 -178.186 152.9703 -26.2021 11.9341 -168.8399 150.5447 -30.2293 -57.4203 -177.5601 63.2437 55.7372 -64.4025 176.4012 179.5795 59.4398 -59.7565 74.6478 -46.3491 -167.0402 -44.426 -165.4229 73.886 -163.7823 75.2208 -45.4704 -88.9237 151.1661 33.0208 28.1649 -91.7453 150.1094 148.1025 28.1923 -89.9531 37.1388 -82.7816 162.4719 157.813 37.8926 -76.8539 -83.7619 156.3177 41.5712 177.8349 -62.4577 57.2264 56.763 176.4703 -63.8456 -62.2008 57.5065 177.1906 54.5311 174.5557 -65.4494 175.8548 -64.1206 55.8743 -65.4634 54.5612 174.5561 44.2134 165.761 -74.2825 -71.867 49.6806 169.6371 165.5042 -72.9482 47.0083 -26.9427 -149.0487 92.9889 86.6637 -35.4424 -153.4048 -148.8559 89.0381 -28.9243 -123.2643 57.3433 125.1346 -54.2578 0.3132 -179.0792 -0.8173 121.1086 -120.1357 118.7073 -119.3668 -0.6111 -122.901 -0.9751 117.7806 141.8946 -38.8094 -97.2305 82.0654 18.1741 -162.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 8256 NPrTT= 41413 LenC2= 7667 LenP2D= 25738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.42D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00228 0.00259 0.00362 0.00476 0.00807 0.01050 0.01296 0.01345 0.01381 0.01625 0.02065 0.02142 0.02799 0.03067 0.03533 0.04037 0.04393 0.04546 0.04684 0.04810 0.04897 0.05112 0.05188 0.05225 0.05316 0.05367 0.05444 0.05515 0.05520 0.05570 0.06026 0.06473 0.06995 0.07028 0.07191 0.07216 0.07803 0.08213 0.09043 0.09339 0.09477 0.10014 0.12426 0.15156 0.15601 0.15772 0.15984 0.15993 0.16004 0.16030 0.16156 0.16357 0.16550 0.17145 0.18000 0.22028 0.24170 0.24799 0.24873 0.25122 0.25239 0.25606 0.26277 0.27091 0.27553 0.27843 0.28693 0.28967 0.29407 0.31373 0.32420 0.32570 0.32742 0.33017 0.33223 0.33465 0.33488 0.33549 0.33622 0.33671 0.33888 0.34209 0.34253 0.34264 0.34332 0.34395 0.34959 0.40522 0.41784 0.43126 0.45374 0.46870 0.49374 0.67490 0.91707 RFO step: Lambda=-2.26599840D-07. 1 2 3 0.00180722 0.00000197 0.00000000 0.00000227 0.00000151 0.00000151 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.37493 2.62745 2.48849 2.67196 1.94246 2.64791 1.92092 1.92355 2.96874 2.93329 2.95994 2.09219 2.96914 2.92999 2.93756 2.94121 2.95786 2.87497 2.08219 2.08231 2.09295 2.96744 2.08889 2.08694 2.08765 2.08819 2.88677 2.09803 2.09669 2.09181 2.09077 2.08795 2.09043 2.09146 2.08627 2.08231 2.08473 2.11517 2.08317 2.03053 2.17265 2.07751 1.93099 1.97412 1.88542 1.76780 1.96042 1.94503 1.90756 1.92924 1.93188 1.90754 1.90409 1.88314 1.76587 1.90389 1.98660 1.93957 1.97158 1.89383 1.76001 2.00227 1.92500 1.97960 1.91447 1.88029 1.84135 1.91263 1.96560 1.92855 1.95676 1.85986 1.83377 1.95451 1.90394 1.96872 1.93427 1.86889 1.96645 1.89722 1.88168 1.89033 1.97118 1.85247 2.03204 2.23351 2.01734 1.93351 1.92953 1.95966 1.87855 1.87856 1.88101 1.93598 1.92514 1.96211 1.87864 1.88357 1.87528 2.18323 2.13988 1.96006 -3.10971 0.01577 -3.11744 -0.00325 0.06269 -3.08445 -3.06309 0.07296 0.01381 -3.12240 -3.05079 0.09619 -1.05338 3.12963 1.04417 0.91599 -1.18418 3.01355 3.07735 0.97718 -1.10828 1.25686 -0.87696 -3.00372 -0.84081 -2.97463 1.18180 -2.91788 1.23148 -0.89527 -1.56255 2.64417 0.57724 0.50426 -1.57220 2.64405 2.59234 0.51589 -1.55105 0.73934 -1.35598 2.92626 2.85275 0.75743 -1.24352 -1.37518 2.81269 0.81174 3.07945 -1.12276 0.97852 0.97926 3.06023 -1.12167 -1.08910 0.99187 3.09315 0.86432 2.94415 -1.24644 2.96395 -1.23941 0.85318 -1.24866 0.83116 2.92376 0.85334 3.00293 -1.17708 -1.19227 0.95732 3.06048 2.97330 -1.16029 0.94287 -0.53126 -2.67423 1.54334 1.48810 -0.65487 -2.72048 -2.66171 1.47850 -0.58710 -2.15809 1.00745 2.19287 -0.92477 0.01502 -3.10262 0.01770 2.15149 -2.03643 2.08353 -2.06586 0.02941 -2.12775 0.00604 2.10131 2.41692 -0.75188 -1.76698 1.34740 0.27952 -2.88928 -0.00015 -0.00006 0.00003 0.00011 0.00002 -0.00006 -0.00002 0.00001 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00009 -0.00006 0.00010 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00007 0.00011 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00010 -0.00009 0.00000 0.00021 0.00002 0.00003 -0.00011 -0.00005 0.00006 0.00004 0.00002 -0.00002 0.00005 0.00003 0.00003 -0.00004 0.00014 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00015 -0.00002 -0.00036 0.00035 -0.00014 0.00012 -0.00019 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 0.00005 0.00002 -0.00012 -0.00001 -0.00002 0.00013 0.00011 -0.00018 -0.00003 -0.00001 0.00002 -0.00011 0.00011 0.00007 -0.00002 -0.00006 0.00001 0.00014 -0.00005 0.00006 -0.00007 -0.00007 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0.00003 0.00006 0.00018 -0.00024 0.00020 -0.00065 0.00037 0.00009 0.00088 0.00045 0.00172 0.00129 -0.00145 -0.00103 0.00223 0.00265 0.00012 0.00006 0.00014 0.00019 0.00014 0.00022 0.00021 0.00016 0.00023 0.00017 0.00018 0.00029 0.00019 0.00020 0.00031 0.00006 0.00007 0.00018 -0.00025 -0.00029 -0.00026 -0.00029 -0.00032 -0.00029 -0.00022 -0.00025 -0.00022 -0.00070 -0.00089 -0.00066 -0.00065 -0.00084 -0.00061 -0.00072 -0.00091 -0.00068 -0.00026 -0.00028 -0.00025 -0.00036 -0.00039 -0.00035 -0.00031 -0.00034 -0.00031 -0.00018 -0.00022 -0.00021 -0.00009 -0.00013 -0.00012 -0.00013 -0.00017 -0.00016 -0.00005 -0.00015 -0.00009 0.00009 0.00000 0.00006 -0.00010 -0.00019 -0.00013 -0.00016 -0.00017 -0.00014 0.00008 0.00007 0.00010 -0.00027 -0.00028 -0.00025 -0.00115 -0.00091 -0.00120 -0.00096 -0.00087 -0.00062 0.00028 0.00024 0.00034 0.00030 0.00026 0.00037 0.00026 0.00022 0.00033 0.00148 0.00120 0.00169 0.00141 0.00156 0.00128 -0.00012 -0.00006 0.00010 0.00016 0.00005 -0.00013 -0.00005 0.00003 0.00005 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00013 0.00027 -0.00005 -0.00006 0.00005 0.00000 -0.00007 -0.00001 0.00005 0.00001 0.00002 0.00003 0.00005 0.00006 0.00004 0.00004 0.00003 0.00003 0.00003 0.00007 -0.00003 -0.00007 -0.00046 0.00049 -0.00051 0.00031 -0.00030 -0.00015 -0.00004 -0.00003 0.00013 -0.00001 0.00009 0.00012 0.00002 0.00003 0.00002 -0.00014 -0.00006 -0.00001 0.00042 0.00023 -0.00042 -0.00012 -0.00009 0.00003 -0.00021 0.00010 0.00010 0.00008 -0.00008 0.00002 0.00014 -0.00004 0.00007 -0.00009 -0.00010 -0.00003 -0.00003 -0.00012 0.00012 0.00003 0.00002 0.00030 0.00011 -0.00028 0.00007 -0.00009 -0.00012 -0.00007 -0.00017 0.00022 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00009 0.00001 0.00002 -0.00004 0.00003 -0.00010 -0.00016 0.00026 0.00017 -0.00280 0.00063 -0.00026 0.00005 0.00004 0.00298 0.00297 -0.00217 -0.00216 0.00504 0.00506 0.00002 -0.00009 -0.00005 0.00007 -0.00004 0.00000 0.00014 0.00003 0.00007 0.00016 0.00013 0.00030 0.00020 0.00017 0.00034 0.00001 -0.00002 0.00016 -0.00023 -0.00040 -0.00035 -0.00035 -0.00052 -0.00047 -0.00023 -0.00041 -0.00036 -0.00073 -0.00108 -0.00085 -0.00062 -0.00097 -0.00074 -0.00076 -0.00110 -0.00088 -0.00089 -0.00092 -0.00093 -0.00107 -0.00109 -0.00110 -0.00088 -0.00091 -0.00092 -0.00065 -0.00064 -0.00066 -0.00057 -0.00056 -0.00057 -0.00066 -0.00064 -0.00066 -0.00005 -0.00023 -0.00021 0.00026 0.00008 0.00010 -0.00009 -0.00027 -0.00025 -0.00019 -0.00030 -0.00024 0.00011 0.00000 0.00007 -0.00041 -0.00052 -0.00045 -0.00200 -0.00120 -0.00199 -0.00120 -0.00149 -0.00070 0.00032 0.00034 0.00047 0.00054 0.00056 0.00069 0.00041 0.00043 0.00056 0.00236 0.00146 0.00273 0.00183 0.00257 0.00168 2.37481 2.62739 2.48859 2.67212 1.94251 2.64778 1.92088 1.92357 2.96878 2.93332 2.95993 2.09217 2.96917 2.92999 2.93759 2.94108 2.95813 2.87492 2.08212 2.08236 2.09295 2.96737 2.08888 2.08699 2.08766 2.08821 2.88679 2.09809 2.09675 2.09185 2.09081 2.08798 2.09046 2.09149 2.08634 2.08228 2.08466 2.11471 2.08366 2.03002 2.17296 2.07721 1.93084 1.97408 1.88539 1.76793 1.96042 1.94512 1.90768 1.92926 1.93191 1.90756 1.90395 1.88308 1.76586 1.90431 1.98683 1.93916 1.97146 1.89374 1.76004 2.00207 1.92510 1.97970 1.91455 1.88021 1.84137 1.91277 1.96556 1.92862 1.95667 1.85977 1.83374 1.95449 1.90381 1.96884 1.93431 1.86892 1.96676 1.89733 1.88140 1.89039 1.97108 1.85236 2.03197 2.23334 2.01756 1.93353 1.92952 1.95967 1.87853 1.87858 1.88101 1.93605 1.92505 1.96212 1.87866 1.88353 1.87530 2.18312 2.13972 1.96032 -3.10954 0.01297 -3.11680 -0.00352 0.06274 -3.08441 -3.06011 0.07592 0.01163 -3.12456 -3.04574 0.10125 -1.05336 3.12953 1.04412 0.91606 -1.18423 3.01354 3.07749 0.97721 -1.10821 1.25702 -0.87683 -3.00341 -0.84061 -2.97446 1.18214 -2.91787 1.23147 -0.89511 -1.56278 2.64377 0.57689 0.50392 -1.57271 2.64359 2.59211 0.51548 -1.55141 0.73861 -1.35706 2.92541 2.85213 0.75647 -1.24426 -1.37594 2.81159 0.81086 3.07856 -1.12368 0.97759 0.97820 3.05914 -1.12277 -1.08998 0.99096 3.09224 0.86367 2.94351 -1.24710 2.96338 -1.23996 0.85261 -1.24932 0.83052 2.92309 0.85329 3.00270 -1.17730 -1.19202 0.95740 3.06058 2.97321 -1.16056 0.94262 -0.53145 -2.67454 1.54311 1.48821 -0.65487 -2.72041 -2.66212 1.47799 -0.58755 -2.16009 1.00625 2.19088 -0.92597 0.01353 -3.10332 0.01802 2.15183 -2.03596 2.08408 -2.06530 0.03010 -2.12734 0.00647 2.10187 2.41928 -0.75042 -1.76425 1.34923 0.28209 -2.88760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000023 0.009436 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.083151e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 3 12 15 32 15 33 34 6 8 9 16 11 13 14 8 10 12 17 18 19 10 20 21 22 23 12 24 25 26 27 28 29 30 31 1.2568 1.3904 1.3169 1.4139 1.0279 1.4012 1.0165 1.0179 1.571 1.5522 1.5663 1.1071 1.5712 1.5505 1.5545 1.5564 1.5652 1.5214 1.1018 1.1019 1.1075 1.5703 1.1054 1.1044 1.1047 1.105 1.5276 1.1102 1.1095 1.1069 1.1064 1.1049 1.1062 1.1068 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 15 15 15 33 6 6 6 8 8 9 5 5 5 11 11 13 8 8 8 10 10 12 5 5 5 7 7 18 5 5 5 10 10 20 7 7 7 9 9 22 6 6 6 12 12 24 2 2 7 6 6 6 26 26 27 6 6 6 29 29 30 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 12 15 32 32 33 34 34 8 9 16 9 16 16 11 13 14 13 14 14 10 12 17 12 17 17 7 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 7 11 11 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 119.3078 119.446 121.1906 119.357 116.3407 124.4834 119.0323 110.6374 113.1087 108.0266 101.2874 112.3239 111.4419 109.295 110.5375 110.6888 109.2941 109.0963 107.8957 101.1768 109.0849 113.8238 111.1294 112.9634 108.5087 100.8411 114.7219 110.2945 113.4229 109.6911 107.7325 105.5016 109.5854 112.6207 110.4977 112.1138 106.5623 105.0675 111.9853 109.0875 112.7994 110.8257 107.0797 112.6695 108.7026 107.8125 108.3077 112.9402 106.1389 116.4273 127.971 115.5849 110.7821 110.5541 112.2804 107.6331 107.6336 107.7739 110.9235 110.3025 112.4207 107.638 107.9208 107.4454 125.0896 122.6061 112.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 3 3 2 2 32 32 33 33 34 34 8 8 8 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 5 5 5 13 13 13 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 11 11 11 13 13 13 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 10 10 17 17 5 5 5 20 20 20 21 21 21 6 6 24 24 25 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 3 3 12 12 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 15 32 7 11 1 4 1 4 1 3 1 3 11 13 14 11 13 14 11 13 14 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 18 19 5 18 19 5 18 19 9 22 23 9 22 23 9 22 23 2 11 2 11 2 11 7 22 23 7 22 23 7 22 23 2 7 2 7 2 -178.1733 0.9035 -178.616 -0.1864 3.5917 -176.7259 -175.5022 4.1802 0.791 -178.9005 -174.7972 5.5114 -60.3544 179.3143 59.8266 52.4825 -67.8488 172.6635 176.3194 55.9882 -63.4996 72.0128 -50.2462 -172.1002 -48.1747 -170.4337 67.7122 -167.1823 70.5587 -51.2954 -89.5276 151.5001 33.0734 28.8921 -90.0802 151.4931 148.5304 29.5581 -88.8686 42.3609 -77.6919 167.6622 163.4505 43.3978 -71.2482 -78.792 161.1553 46.5093 176.4395 -64.3297 56.0651 56.1077 175.3385 -64.2668 -62.401 56.8299 177.2246 49.5221 168.6874 -71.4159 169.8218 -71.0129 48.8838 -71.5431 47.6222 167.5189 48.8928 172.0554 -67.442 -68.3123 54.8502 175.3529 170.3574 -66.48 54.0226 -30.4389 -153.2222 88.4271 85.2619 -37.5214 -155.8721 -152.5046 84.7121 -33.6386 -123.6497 57.7228 125.6423 -52.9852 0.8607 -177.7668 1.0141 123.2713 -116.6786 119.3777 -118.365 1.685 -121.911 0.3462 120.3962 138.4793 -43.0798 -101.2406 77.2003 16.0155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13245 0.85925 0.97551 0.82019 1.27948 1.08108 1.05298 0.41336 0.21981 0.37095 1.15986 0.83008 0.90068 0.75901 0.92345 1.05264 0.91068 -0.02691 0.17147 0.26033 1.15922 0.83110 0.83323 0.72282 0.93235 0.97782 1.17190 0.15143 0.20225 0.42832 1.15921 0.83122 0.83130 0.74246 0.96407 0.96384 1.19317 0.22220 0.16348 0.55975 1.17436 0.81405 0.72294 0.59293 0.88307 0.86568 0.85837 0.16309 0.03783 0.05307 1.17439 0.81399 0.72751 0.47423 0.84346 0.86368 0.85747 -0.05299 -0.00988 -0.07040 1.17432 0.81402 0.72432 0.62141 0.88633 0.88744 0.85108 0.05196 0.16103 0.04849 1.17428 0.81412 0.72184 0.65472 0.88115 0.89357 0.89109 0.16232 0.17510 0.14774 1.17428 0.81417 0.72257 0.63093 0.89570 0.87838 0.89089 0.18675 0.14629 0.14404 1.17429 0.81418 0.72483 0.62449 0.86377 0.90312 0.89640 0.12221 0.19423 0.15887 1.17424 0.81408 0.71866 0.68214 0.89021 0.89142 0.90673 0.17535 0.13324 0.21851 1.17439 0.81401 0.76144 0.37490 0.87824 0.88647 0.79559 -0.03853 0.07972 0.19748 1.17423 0.81421 0.72522 0.70610 0.90919 0.90711 0.90592 0.20648 0.20978 0.20906 1.17423 0.81421 0.72471 0.70733 0.92236 0.90773 0.89203 0.25038 0.20797 0.17127 1.17450 0.81450 0.79939 0.12767 0.84965 0.86689 0.77741 0.12557 0.05926 0.15585 0.51896 0.24724 0.51176 0.21707 0.51779 0.24752 0.51667 0.26310 0.51763 0.25179 0.51890 0.28035 0.51753 0.26346 0.51731 0.24609 0.50857 0.24870 0.51695 0.28625 0.51588 0.27027 0.51498 0.26441 0.51702 0.26290 0.51550 0.26075 0.51610 0.27258 0.51567 0.25678 0.49605 0.23064 0.49397 0.18221 0.50335 0.20770 -2.2846 -4.9236 -0.4025 5.4427 -86.6597 -92.6875 -92.2516 -18.7623 -0.0901 1.1661 3.8732 -2.1546 -1.7186 -18.7623 -0.0901 1.1661 72.4197 3.6470 22.4808 -6.8133 -62.5739 15.8616 -2.5546 7.4144 8.3354 2.1243 -3120.3029 -1064.4206 -473.0469 -429.6089 108.7474 -211.4254 25.6403 132.2068 11.9972 -819.8822 -726.0064 -263.8041 3.5210 32.4153 -35.8373 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 0 190.13719999999995 AuxInfo=1/0/N:13,14,10,9,8,11,7,5,12,15,6,4,2,3,1/E:(1,2)/CRV:9.3,10.3,13.2,15.1/rA:34O1N2NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s5;s7s9;s6;s2s7s11;s6;s6;s1s3s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826677 0.000000 2.371012 1.390387 0.000000 2.332534 3.632303 2.338041 0.000000 6.919163 4.144952 5.068878 7.340679 0.000000 6.407741 3.754580 4.278794 6.368422 1.570987 0.000000 5.058556 2.414944 3.712398 6.027339 2.395972 2.977214 0.000000 6.096862 3.510214 4.676584 6.967963 1.552233 2.568339 1.556422 0.000000 7.279084 4.474355 5.468855 7.758119 1.566331 2.617809 2.488713 2.411345 0.000000 6.204858 3.559018 4.715175 6.991215 2.496794 3.333916 1.565231 2.411813 1.570303 0.000000 5.175185 2.557940 2.937343 5.053387 2.562796 1.571204 2.579815 3.022137 2.998167 3.023997 0.000000 4.140332 1.316851 2.336614 4.673393 2.876482 2.579227 1.521371 2.507084 3.212059 2.545844 1.527610 0.000000 7.641303 5.055117 5.361362 7.248033 2.565354 1.550482 4.330210 3.939862 3.171332 4.257669 2.546085 3.901822 0.000000 6.372795 4.088203 4.432613 6.288690 2.570986 1.554488 3.758103 3.035739 3.978182 4.563112 2.546217 3.234325 2.510312 0.000000 1.256761 2.421841 1.413940 1.401215 6.402022 5.657642 4.833550 5.836108 6.795191 5.896758 4.350949 3.621374 6.750015 5.652682 0.000000 7.902452 5.177984 6.063684 8.291695 1.107139 2.184088 3.401666 2.222775 2.224188 3.424516 3.513111 3.940441 2.746984 2.814646 7.386729 0.000000 4.661502 2.460959 3.851003 6.029976 3.410271 4.021386 1.101846 2.240966 3.440002 2.238243 3.503192 2.143111 5.417929 4.609735 4.713327 4.333002 0.000000 5.835871 3.514384 4.558150 6.717497 2.248173 2.805262 2.236106 1.101912 3.431347 3.425749 3.312553 2.761361 4.266293 2.667248 5.610958 2.700147 2.678828 0.000000 6.848231 4.383503 5.641322 7.927366 2.197417 3.530780 2.193347 1.107543 2.694261 2.683856 4.064040 3.468964 4.751131 3.992208 6.726695 2.520423 2.550978 1.784453 0.000000 8.211161 5.439599 6.511615 8.819428 2.199104 3.512466 3.237534 2.902903 1.105391 2.214360 4.086664 4.212948 3.911452 4.746184 7.808291 2.400527 4.027358 3.939260 2.764057 0.000000 7.637838 4.857634 5.645995 7.824446 2.236889 2.731004 3.269880 3.369005 1.104362 2.234083 2.991516 3.604082 2.774595 4.248798 7.011122 2.792782 4.261106 4.302367 3.778714 1.771291 0.000000 6.012493 3.514641 4.489926 6.629143 3.293007 3.750073 2.228247 3.372590 2.242936 1.104736 3.041569 2.672851 4.490561 5.078623 5.631786 4.271352 2.772883 4.298612 3.767783 2.966756 2.414142 0.000000 6.752239 4.299735 5.551631 7.793876 3.227639 4.317407 2.191399 2.880907 2.218277 1.105020 4.110088 3.454681 5.230188 5.462547 6.616878 3.976473 2.430765 3.907449 2.723711 2.350440 2.973553 1.777242 0.000000 5.694440 3.135740 3.475396 5.476414 2.936677 2.195450 2.961580 3.618232 2.803929 2.840009 1.110232 2.152140 2.638611 3.481456 4.850326 3.880275 3.889676 4.153381 4.528894 3.889592 2.461381 2.536466 3.931967 0.000000 4.969021 2.785146 2.618429 4.399472 3.504008 2.183178 3.534308 3.935940 4.072665 4.105898 1.109520 2.210403 2.852019 2.643890 3.961516 4.333990 4.336614 3.992396 5.022417 5.153271 3.951595 4.014033 5.187414 1.774390 0.000000 7.582403 5.229331 5.242949 6.858194 3.535017 2.201644 4.996360 4.760772 4.141727 5.045466 2.760788 4.252292 1.106938 2.775181 6.569021 3.784736 6.044775 4.948307 5.671097 4.959763 3.654981 5.118604 6.083266 2.861769 2.625243 0.000000 8.513941 5.924248 6.290488 8.175251 2.849115 2.198328 4.983223 4.269642 3.629067 4.919577 3.518085 4.749073 1.106390 2.724795 7.662123 2.577640 6.058568 4.514425 4.938138 4.122778 3.347267 5.312061 5.784341 3.704679 3.819858 1.786445 0.000000 8.009921 5.354225 5.727386 7.649862 2.807718 2.218968 4.441511 4.260460 2.824131 3.978857 2.849690 4.154190 1.104897 3.498998 7.131749 3.060276 5.536440 4.822323 4.958568 3.501753 2.092052 4.063013 4.905020 2.498285 3.325072 1.785247 1.786401 0.000000 7.325466 5.041760 5.490485 7.343892 2.743871 2.206430 4.350913 3.269406 4.262323 5.068268 3.515853 4.134673 2.857392 1.106207 6.679753 2.540840 5.183693 2.844419 4.009285 4.814640 4.608233 5.731219 5.851537 4.356565 3.718747 3.279699 2.626800 3.850063 0.000000 6.523948 4.497943 4.503413 6.051702 3.528003 2.198916 4.623595 4.093257 4.803565 5.388418 2.879925 3.807712 2.649876 1.106753 5.657576 3.757810 5.466675 3.711845 5.082923 5.632122 4.875078 5.745101 6.362366 3.750860 2.544972 2.455285 2.896720 3.710203 1.786205 0.000000 5.570411 3.492691 3.898082 5.738947 2.940969 2.223595 3.439308 2.812880 4.332693 4.573676 2.729692 2.894778 3.488732 1.104008 4.987124 3.346604 4.084863 2.140855 3.783230 5.115622 4.783744 5.122663 5.401793 3.806106 2.811020 3.731286 3.795611 4.385236 1.787203 1.782234 0.000000 3.266255 2.114257 1.027906 2.483414 4.996060 3.940135 4.091020 4.910201 5.435052 4.929941 2.593446 2.581427 4.794574 4.108029 2.116808 5.941174 4.468159 4.818490 5.953688 6.523191 5.441763 4.653537 5.885953 3.083319 1.945131 4.505676 5.752083 5.185436 5.208559 3.972603 3.786650 0.000000 2.533814 4.463118 3.260475 1.016507 8.294431 7.356087 6.877643 7.834724 8.711631 7.874841 6.054172 5.588747 8.257216 7.212972 2.064141 9.244212 6.773026 7.539335 8.758154 9.759397 8.805790 7.505009 8.622367 6.475477 5.410831 7.855192 9.172533 8.666310 8.245731 6.966217 6.603325 3.496158 0.000000 3.262159 3.945260 2.559498 1.017897 7.266451 6.137823 6.227215 7.108939 7.679269 7.070928 4.836414 4.770555 6.825313 6.096398 2.148153 8.186574 6.400579 6.903177 8.128312 8.770511 7.615455 6.657440 7.963221 5.182631 4.033347 6.309863 7.764076 7.215763 7.170023 5.717623 5.707144 2.277039 1.753193 0.000000 1.0893659 0.3312054 0.2900897 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= 185 185 185 185 185 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 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= 8256 NPrTT= 41413 LenC2= 7662 LenP2D= 25699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -668.738976428653 -668.662242537285 0.076733891368 -669.018599673911 -0.356357136625 -669.006793968993 0.011805704918 -669.094025684853 -0.087231715860 -669.141519507667 -0.047493822814 -669.141885068850 -0.000365561184 -669.142397618404 -0.000512549554 -669.142408447945 -0.000010829541 -669.142996991437 -0.000588543492 -669.142997895330 -0.000000903892 -669.142997793092 0.000000102238 -669.142998670560 -0.000000877468 -669.142998727758 -0.000000057198 -669.142998729163 -0.000000001405 -669.142998729744 -0.000000000581 -669.142998729836 -0.000000000092 -669.142998729831 0.000000000005 -669.142998730 18 6.663144064448e+02 -3.664892155457e+03 1.276268446147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98823367e-01 -1.93707633e+00 -1.58339036e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009329126 0.062944859 0.007734822 0.007412110 0.008883942 0.009855079 0.009456862 0.003040407 -0.011463253 -0.007125739 0.004039397 0.006005878 -0.000598011 0.000825769 0.002571216 -0.005086634 -0.005966564 -0.000862054 0.006352999 0.003677005 0.000564150 -0.004075603 0.001787131 0.002294014 -0.007354573 -0.001593942 -0.001935018 -0.000737332 0.007528690 -0.002399436 0.000662517 -0.001061058 -0.006071255 -0.005371915 0.010486885 0.006024090 -0.000917782 -0.000024296 -0.000355031 0.002994865 0.001916565 0.002881225 -0.002678040 -0.066749208 -0.008013322 0.000575949 -0.002904233 -0.000378436 0.002248554 -0.007492916 -0.003257506 0.000673856 0.001085676 0.000840516 -0.003021033 0.003419385 -0.000672309 -0.002001193 0.000826882 0.000787051 -0.001443317 0.000219303 -0.001143664 0.002462667 0.000258432 -0.001994012 -0.000420922 0.001731786 0.001290268 -0.000995484 -0.000259343 0.000339228 0.000363936 -0.002957534 -0.000035975 0.005417793 -0.005797588 -0.002360440 -0.005498069 -0.002167521 0.004468120 -0.000936995 0.001358669 -0.004603344 -0.006754699 -0.001097069 0.003249820 0.003616121 -0.006487165 -0.003641448 0.003454536 0.000246897 0.002820654 0.003705123 -0.003231332 0.000408787 0.002832379 0.006570667 -0.004041214 -0.006542052 -0.013058577 0.001092800 0.066749208 0.010119631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.154508853950 -669.154526602288 -0.000017748338 -669.154526432913 0.000000169375 -669.154526678732 -0.000000245819 -669.154526714875 -0.000000036144 -669.154526717648 -0.000000002773 -669.154526717696 -0.000000000048 -669.154526717744 -0.000000000048 -669.154526717748 -0.000000000004 -669.154526718 9 6.658043170999e+02 -3.653926665553e+03 1.271097158842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717808 -14.047433 -14.025872 -14.014503 -10.021704 -9.934804 -9.923029 -9.911858 -9.902332 -9.899869 -9.892617 -9.892192 -9.889277 -9.888658 -9.886414 -0.957044 -0.905768 -0.826687 -0.792498 -0.751164 -0.725340 -0.660762 -0.642145 -0.627988 -0.616677 -0.574540 -0.539873 -0.532602 -0.512667 -0.495028 -0.477841 -0.455677 -0.447829 -0.430808 -0.416698 -0.399966 -0.387828 -0.382795 -0.372753 -0.365350 -0.345493 -0.341905 -0.335871 -0.333418 -0.319326 -0.316032 -0.305998 -0.294051 -0.288444 -0.287113 -0.276994 -0.270623 -0.264629 -0.219493 -0.215635 -0.200185 -0.190490 -0.034529 0.025105 0.026074 0.064713 0.080582 0.088641 0.092496 0.101309 0.106489 0.107435 0.113152 0.121053 0.123429 0.129000 0.131669 0.136452 0.148282 0.149325 0.159962 0.162235 0.173527 0.176579 0.187508 0.197242 0.203439 0.205482 0.207939 0.217091 0.220551 0.226478 0.237689 0.244401 0.256152 0.269255 0.274399 0.285447 0.292238 0.296214 0.307317 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2.245620 2.279930 2.098402 1.419846 1.857307 1.368109 1.569872 1.342035 1.417900 1.379324 1.692953 1.530108 1.478044 1.459721 1.460289 1.340578 1.139240 1.445048 1.051054 1.139202 1.069324 1.117107 1.258785 1.132168 1.071366 1.188105 2.224293 1.249690 1.139869 1.301404 1.186051 1.288042 1.316694 1.390257 1.236870 1.401251 1.387558 1.335551 1.972680 1.933268 2.383196 1.813449 1.905478 2.106756 1.591582 1.226381 1.266154 1.222765 1.230349 1.134302 1.197705 1.425963 1.193501 1.249064 1.164681 1.117934 1.278619 1.057548 1.363878 1.052109 1.418513 2.114412 1.459676 1.269779 1.233785 1.383154 1.541697 1.371046 1.383890 1.652449 1.495723 1.325988 1.481992 1.514086 1.256315 1.257151 1.384728 1.460416 1.587694 1.332009 1.510272 1.530548 1.585602 1.515379 1.552140 1.997787 1.779123 1.764621 1.963505 1.692094 2.260264 1.900355 2.018009 1.970231 2.274504 2.463666 2.490638 2.512516 2.370738 2.337282 2.173844 2.208404 1.990978 2.400228 2.132820 2.828545 2.132879 2.702124 2.381378 2.043209 1.921047 2.065934 2.111867 1.885516 1.958711 1.877034 2.059995 1.792328 2.083410 2.704668 2.705174 2.319990 2.792565 2.895616 2.842278 2.724451 2.867595 3.053383 3.078355 2.937916 2.971836 2.974999 2.948577 2.960473 2.970680 2.800038 2.810409 2.637070 2.907443 2.764759 2.684799 2.676772 2.736633 2.705834 2.754428 2.844321 2.814230 2.714920 3.218392 2.936552 2.772512 3.480642 3.027417 3.216576 3.062713 3.191759 3.784536 5.074359 57.397435 57.422698 57.412776 57.411158 57.400122 57.397263 57.407791 57.387596 57.375936 57.383641 57.391185 80.079070 80.081546 80.053449 105.847573 6.658043170999D+02 PT2979.700S Wed Mar 7 11:06:51 2018 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.205053 0.058696 -0.410445 -0.630691 -0.165385 0.378523 -0.220406 -0.515935 -0.484016 -0.476393 -0.604589 0.076290 -0.767298 -0.772213 0.249315 0.233799 0.271170 0.234693 0.220231 0.230576 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13253 0.85920 0.97670 0.83956 1.26175 1.05746 1.06226 0.42264 0.28623 0.35652 1.15994 0.83002 0.90492 0.77978 0.91817 1.02939 0.91041 -0.01204 0.18036 0.25082 1.15916 0.83119 0.82960 0.69920 0.94129 0.99281 1.16526 0.14670 0.21019 0.42886 1.15909 0.83139 0.82002 0.72150 0.97608 1.03154 1.14188 0.23483 0.28349 0.45424 1.17439 0.81406 0.72280 0.59992 0.88044 0.86224 0.85389 0.15583 0.03782 0.05618 1.17443 0.81400 0.72652 0.49043 0.83940 0.85734 0.85029 -0.04434 -0.00792 -0.06741 1.17433 0.81403 0.72399 0.62639 0.88204 0.89011 0.85056 0.05296 0.16578 0.05271 1.17431 0.81413 0.72171 0.66040 0.87831 0.88633 0.89000 0.16287 0.15465 0.16293 1.17432 0.81419 0.72203 0.64148 0.89128 0.86843 0.88779 0.18759 0.14737 0.15178 1.17433 0.81419 0.72410 0.63698 0.85729 0.89497 0.89237 0.13116 0.18300 0.16476 1.17426 0.81408 0.71812 0.69104 0.88660 0.88484 0.90295 0.17541 0.12850 0.21309 1.17441 0.81402 0.76114 0.38251 0.87222 0.87740 0.79695 -0.05335 0.07768 0.19403 1.17426 0.81423 0.72381 0.71545 0.90500 0.89474 0.90369 0.20752 0.20242 0.21323 1.17426 0.81424 0.72278 0.72117 0.91546 0.90281 0.88530 0.24931 0.21267 0.16846 1.17452 0.81457 0.79863 0.10325 0.84480 0.84109 0.79880 0.13119 0.07488 0.12608 0.51835 0.25753 0.51465 0.21716 0.51682 0.23758 0.51414 0.27388 0.51591 0.25743 0.51714 0.27903 0.51557 0.26554 0.51580 0.25203 0.50944 0.24942 0.51646 0.29491 0.51096 0.28171 0.51044 0.27184 0.51316 0.26741 0.51085 0.26857 0.51120 0.28149 0.51222 0.25377 0.49760 0.23977 0.48790 0.17070 0.49499 0.20893 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.254858 0.048237 -0.404241 -0.654062 -0.157574 0.367272 -0.232888 -0.505632 -0.486255 -0.473158 -0.588886 0.102973 -0.754351 -0.766466 0.292189 0.224121 0.268185 0.245593 0.211980 0.226659 0.203832 0.218888 0.232172 0.241138 0.188633 0.207327 0.217716 0.219438 0.220579 0.207311 0.234015 0.262625 0.341405 0.296083 0.00000 -1.13852844e+00 -1.95314033e+00 -1.06074694e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8939 -4.9644 -2.6961 6.3473 -91.1012 -91.6859 -90.5995 -19.5183 -10.8572 1.7050 0.0277 -0.5570 0.5294 -19.5183 -10.8572 1.7050 40.6096 10.8909 6.6219 -4.3682 -65.4516 -35.5823 5.4293 2.0105 -2.6663 5.5489 -3288.7372 -1066.6555 -471.9359 -413.1267 -155.8985 -141.7757 7.4510 53.4707 -1.1920 -810.2538 -687.5798 -259.6059 15.5956 -19.7010 -42.5534 0 -669.1545267 4.022E-9 4.063E-5 0.0205641,-0.4141241,0.39356,-14.5113603,-8.0720906,1.2676499 C01 [X(C11H19N3O1)] -1.1385284 -1.9531403 -1.0607469 @ -0.000047878 -0.000101363 -0.000046051 0.000054414 -0.000046544 -0.000012585 -0.000051313 0.000069885 0.000004246 -0.000076099 0.000049472 0.000123094 -0.000035471 0.000011206 -0.000004416 0.000012400 -0.000049350 -0.000039177 0.000014252 -0.000028371 0.000100918 -0.000017642 0.000054074 -0.000057853 0.000014377 0.000024897 0.000020861 -0.000039689 -0.000034444 -0.000058977 -0.000026084 0.000049419 0.000045314 -0.000031298 0.000030852 0.000004238 0.000022786 0.000007787 -0.000003490 -0.000009089 0.000002650 -0.000027791 0.000184622 0.000095406 0.000078828 0.000004197 -0.000010714 -0.000013744 -0.000014485 -0.000015334 -0.000022462 -0.000015526 -0.000019228 0.000012251 -0.000014788 -0.000017485 0.000005669 -0.000008676 -0.000017815 -0.000040375 0.000007514 -0.000013627 -0.000032246 0.000012450 0.000003275 -0.000015235 -0.000002125 0.000003904 -0.000001273 0.000023755 -0.000011045 -0.000030332 0.000021118 -0.000022747 0.000009522 0.000031418 -0.000020249 -0.000017029 -0.000001206 -0.000019329 -0.000006150 0.000010237 -0.000007656 -0.000024198 -0.000019843 -0.000005950 0.000003709 0.000007859 -0.000016859 -0.000016168 0.000005557 0.000003802 0.000016312 -0.000077875 0.000003048 0.000029096 -0.000014047 0.000048393 0.000016120 0.000076178 0.000000038 -0.000000625 190.13719999999995 AuxInfo=1/0/N:13,14,10,9,8,11,7,5,12,15,6,4,2,3,1/E:(1,2)/CRV:9.3,10.3,13.2,15.1/rA:34O1N2NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s5;s7s9;s6;s2s7s11;s6;s6;s1s3s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262548 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:13,14,10,9,8,11,7,5,12,15,6,4,2,3,1/E:(1,2)/CRV:9.3,10.3,13.2,15.1/rA:34O1N2NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s5;s7s9;s6;s2s7s11;s6;s6;s1s3s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27534.inp" -scrdir="/scratch/" chk=000262548-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 000262548 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000712 0.000153 0.092621 0.029515 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.356841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.8706350899 188 436 188 57 57 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 0 190.13719999999995 AuxInfo=1/0/N:13,14,10,9,8,11,7,5,12,15,6,4,2,3,1/E:(1,2)/CRV:9.3,10.3,13.2,15.1/rA:34O1N2NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s5;s7s9;s6;s2s7s11;s6;s6;s1s3s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826678 0.000000 2.371012 1.390388 0.000000 2.332533 3.632303 2.338041 0.000000 6.919164 4.144953 5.068879 7.340679 0.000000 6.407740 3.754579 4.278794 6.368421 1.570988 0.000000 5.058556 2.414943 3.712398 6.027339 2.395973 2.977215 0.000000 6.096861 3.510214 4.676584 6.967963 1.552234 2.568340 1.556422 0.000000 7.279085 4.474354 5.468856 7.758120 1.566332 2.617810 2.488714 2.411346 0.000000 6.204858 3.559017 4.715176 6.991215 2.496795 3.333917 1.565232 2.411813 1.570303 0.000000 5.175185 2.557940 2.937343 5.053387 2.562796 1.571203 2.579816 3.022137 2.998167 3.023998 0.000000 4.140333 1.316851 2.336614 4.673394 2.876482 2.579227 1.521370 2.507084 3.212059 2.545843 1.527611 0.000000 7.641303 5.055116 5.361362 7.248034 2.565353 1.550482 4.330210 3.939862 3.171332 4.257669 2.546084 3.901822 0.000000 6.372795 4.088202 4.432614 6.288691 2.570986 1.554488 3.758103 3.035739 3.978182 4.563112 2.546216 3.234325 2.510312 0.000000 1.256761 2.421841 1.413940 1.401215 6.402023 5.657642 4.833550 5.836108 6.795192 5.896758 4.350949 3.621374 6.750015 5.652683 0.000000 7.902452 5.177984 6.063684 8.291695 1.107139 2.184089 3.401667 2.222776 2.224188 3.424516 3.513112 3.940441 2.746984 2.814646 7.386730 0.000000 4.661502 2.460959 3.851004 6.029977 3.410271 4.021387 1.101846 2.240966 3.440002 2.238243 3.503193 2.143111 5.417930 4.609735 4.713328 4.333003 0.000000 5.835871 3.514383 4.558150 6.717497 2.248173 2.805262 2.236105 1.101911 3.431347 3.425749 3.312552 2.761360 4.266293 2.667248 5.610958 2.700147 2.678828 0.000000 6.848231 4.383503 5.641322 7.927366 2.197417 3.530780 2.193347 1.107543 2.694261 2.683856 4.064040 3.468963 4.751131 3.992207 6.726696 2.520423 2.550977 1.784453 0.000000 8.211160 5.439598 6.511615 8.819428 2.199104 3.512467 3.237534 2.902903 1.105390 2.214359 4.086664 4.212947 3.911452 4.746184 7.808291 2.400527 4.027357 3.939259 2.764057 0.000000 7.637838 4.857634 5.645995 7.824446 2.236889 2.731005 3.269880 3.369006 1.104363 2.234083 2.991517 3.604081 2.774594 4.248798 7.011122 2.792783 4.261106 4.302367 3.778714 1.771292 0.000000 6.012493 3.514641 4.489926 6.629144 3.293007 3.750074 2.228248 3.372590 2.242936 1.104736 3.041570 2.672851 4.490561 5.078623 5.631786 4.271352 2.772883 4.298612 3.767783 2.966756 2.414142 0.000000 6.752240 4.299735 5.551632 7.793877 3.227640 4.317408 2.191399 2.880907 2.218277 1.105021 4.110089 3.454681 5.230189 5.462547 6.616879 3.976473 2.430765 3.907449 2.723711 2.350439 2.973554 1.777242 0.000000 5.694440 3.135739 3.475396 5.476414 2.936677 2.195449 2.961580 3.618233 2.803929 2.840010 1.110232 2.152140 2.638611 3.481456 4.850326 3.880275 3.889677 4.153381 4.528894 3.889592 2.461381 2.536467 3.931968 0.000000 4.969021 2.785146 2.618430 4.399473 3.504008 2.183176 3.534308 3.935940 4.072665 4.105898 1.109519 2.210403 2.852018 2.643890 3.961517 4.333990 4.336614 3.992396 5.022417 5.153271 3.951594 4.014033 5.187414 1.774389 0.000000 7.582403 5.229331 5.242950 6.858195 3.535017 2.201643 4.996360 4.760772 4.141727 5.045466 2.760787 4.252292 1.106938 2.775181 6.569021 3.784735 6.044775 4.948307 5.671096 4.959762 3.654981 5.118604 6.083266 2.861769 2.625243 0.000000 8.513940 5.924248 6.290488 8.175251 2.849115 2.198328 4.983223 4.269643 3.629068 4.919577 3.518085 4.749073 1.106390 2.724795 7.662123 2.577640 6.058569 4.514424 4.938138 4.122779 3.347268 5.312061 5.784342 3.704679 3.819858 1.786445 0.000000 8.009922 5.354225 5.727386 7.649863 2.807718 2.218968 4.441512 4.260461 2.824131 3.978857 2.849690 4.154190 1.104898 3.498999 7.131749 3.060276 5.536440 4.822323 4.958568 3.501753 2.092052 4.063013 4.905020 2.498285 3.325072 1.785247 1.786402 0.000000 7.325466 5.041760 5.490486 7.343892 2.743871 2.206430 4.350913 3.269407 4.262324 5.068269 3.515852 4.134673 2.857391 1.106207 6.679753 2.540840 5.183693 2.844419 4.009286 4.814640 4.608233 5.731219 5.851538 4.356565 3.718746 3.279698 2.626799 3.850063 0.000000 6.523947 4.497942 4.503413 6.051702 3.528003 2.198916 4.623595 4.093257 4.803566 5.388418 2.879924 3.807712 2.649876 1.106753 5.657576 3.757810 5.466675 3.711845 5.082923 5.632122 4.875078 5.745101 6.362366 3.750859 2.544971 2.455285 2.896720 3.710203 1.786205 0.000000 5.570411 3.492690 3.898082 5.738948 2.940969 2.223594 3.439308 2.812880 4.332693 4.573676 2.729691 2.894777 3.488732 1.104008 4.987124 3.346604 4.084864 2.140855 3.783230 5.115621 4.783744 5.122663 5.401794 3.806106 2.811019 3.731286 3.795610 4.385236 1.787203 1.782234 0.000000 3.266254 2.114257 1.027906 2.483415 4.996061 3.940135 4.091019 4.910201 5.435052 4.929941 2.593446 2.581427 4.794574 4.108029 2.116807 5.941174 4.468159 4.818489 5.953688 6.523191 5.441762 4.653537 5.885953 3.083318 1.945131 4.505676 5.752083 5.185437 5.208559 3.972602 3.786650 0.000000 2.533814 4.463119 3.260475 1.016507 8.294431 7.356086 6.877642 7.834724 8.711632 7.874841 6.054172 5.588747 8.257216 7.212972 2.064141 9.244213 6.773026 7.539335 8.758154 9.759397 8.805790 7.505009 8.622368 6.475477 5.410832 7.855192 9.172533 8.666311 8.245731 6.966216 6.603325 3.496158 0.000000 3.262159 3.945260 2.559498 1.017897 7.266451 6.137822 6.227214 7.108939 7.679269 7.070928 4.836414 4.770555 6.825313 6.096398 2.148152 8.186574 6.400580 6.903176 8.128312 8.770511 7.615454 6.657440 7.963221 5.182630 4.033348 6.309863 7.764076 7.215763 7.170023 5.717622 5.707144 2.277039 1.753193 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:13,14,10,9,8,11,7,5,12,15,6,4,2,3,1/E:(1,2)/CRV:9.3,10.3,13.2,15.1/rA:34O1N2NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s5s7;s5;s7s9;s6;s2s7s11;s6;s6;s1s3s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0893658 0.3312053 0.2900897 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= 8256 NPrTT= 41413 LenC2= 7662 LenP2D= 25699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -668.756909411088 -668.607939937346 0.148969473742 -669.010531103775 -0.402591166429 -669.046716929912 -0.036185826136 -669.112291957894 -0.065575027982 -669.151140936684 -0.038848978790 -669.153676420466 -0.002535483782 -669.153869070180 -0.000192649714 -669.153902933910 -0.000033863730 -669.154432619448 -0.000529685538 -669.154433135308 -0.000000515860 -669.154433159521 -0.000000024213 -669.154433826216 -0.000000666695 -669.154433889580 -0.000000063364 -669.154433890494 -0.000000000914 -669.154433891034 -0.000000000540 -669.154433891097 -0.000000000063 -669.154433891070 0.000000000027 -669.154433891 18 6.658047989952e+02 -3.653927171397e+03 1.271097303421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209723. 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= 17766 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= 7.47D-15 1.00D-09 XBig12= 2.81D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 8.74D+01 2.44D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 1.40D-01 4.68D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 9.44D-05 1.07D-03. 52 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 7.05D-09 6.63D-06. 4 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 3.09D-13 4.54D-08. 1 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 3.25D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.367 -5.204 135.597 -2.574 -7.310 108.711 307.525 -2.707 230.717 -10.118 -26.075 186.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2117.100S Wed Mar 7 11:15:50 2018 -18.71781 -14.04744 -14.02588 -14.01450 -10.02171 -9.93480 -9.92301 -9.91184 -9.90232 -9.89987 -9.89261 -9.89219 -9.88926 -9.88865 -9.88640 -0.95705 -0.90577 -0.82669 -0.79249 -0.75117 -0.72533 -0.66076 -0.64214 -0.62799 -0.61667 -0.57454 -0.53987 -0.53260 -0.51267 -0.49503 -0.47784 -0.45567 -0.44783 -0.43080 -0.41669 -0.39997 -0.38783 -0.38280 -0.37275 -0.36534 -0.34549 -0.34191 -0.33587 -0.33342 -0.31932 -0.31603 -0.30600 -0.29405 -0.28844 -0.28711 -0.27699 -0.27062 -0.26463 -0.21949 -0.21564 -0.20018 -0.19050 -0.03453 0.02510 0.02608 0.06471 0.08058 0.08864 0.09249 0.10131 0.10650 0.10744 0.11316 0.12106 0.12343 0.12901 0.13168 0.13646 0.14829 0.14933 0.15996 0.16223 0.17353 0.17658 0.18751 0.19726 0.20344 0.20549 0.20795 0.21709 0.22056 0.22648 0.23769 0.24440 0.25614 0.26926 0.27439 0.28545 0.29224 0.29620 0.30733 0.31229 0.31989 0.32054 0.33430 0.34799 0.36160 0.36874 0.37577 0.38370 0.39560 0.40012 0.40835 0.41417 0.42873 0.44000 0.45049 0.45288 0.45830 0.47283 0.48063 0.48454 0.49458 0.50123 0.50899 0.53321 0.53763 0.54252 0.55306 0.58316 0.59092 0.61095 0.61228 0.62981 0.64343 0.67448 0.68979 0.70972 0.75958 0.79661 0.80315 0.81996 0.83483 0.85196 0.86407 0.89543 0.91368 0.92648 0.95442 0.96234 0.97845 0.98798 1.02785 1.04025 1.04463 1.06489 1.07368 1.09227 1.09726 1.11033 1.12473 1.13288 1.14662 1.17892 1.20876 1.22860 1.24211 1.27400 1.29822 1.31947 1.34104 1.35587 1.36679 1.42148 1.44732 1.50672 1.52375 1.66382 22.35823 22.42708 22.56022 22.58787 22.63186 22.65084 22.65699 22.67335 22.68613 22.69900 22.70540 31.43788 31.44939 31.54793 41.55440 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.254876 0.048252 -0.404270 -0.654048 -0.157460 0.367619 -0.232967 -0.505481 -0.486422 -0.472996 -0.588737 0.102950 -0.754597 -0.766429 0.292208 0.224065 0.268200 0.245503 0.211927 0.226690 0.203872 0.218853 0.232136 0.241035 0.188543 0.207337 0.217742 0.219469 0.220517 0.207274 0.233973 0.262647 0.341397 0.296074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.254876 0.048252 -0.141623 -0.016577 0.066605 0.367619 0.035233 -0.048051 -0.055860 -0.022008 -0.159158 0.102950 -0.110049 -0.104666 0.292208 0.00000 1.22269688e+00 1.91916729e+00 -1.02857994e+00 1.92367024e+02 -5.20366440e+00 1.35596504e+02 -2.57444840e+00 -7.31018133e+00 1.08710798e+02 -31.3754 -10.8279 -0.0008 0.0003 0.0004 3.9134 28.0235 41.0183 82.9467 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 26.7486 40.1638 82.4200 114.3251 125.3260 189.2060 195.9072 218.9129 237.7115 243.7643 250.5525 297.1468 324.0771 354.3981 371.7768 385.8446 425.2199 443.7460 460.5083 473.4058 485.8052 528.2990 538.0945 580.8367 623.8966 666.6710 709.8732 734.4467 776.5082 780.7114 834.9058 864.5797 881.2184 901.4072 910.6344 931.1806 937.1726 943.7809 955.8947 966.1616 987.9361 1004.2287 1038.0512 1047.1639 1062.6743 1088.2697 1099.1697 1129.3342 1137.1980 1160.8023 1178.2942 1196.9229 1210.6596 1246.1605 1261.5105 1263.2195 1279.7415 1284.6158 1295.7840 1297.7829 1302.5531 1320.9090 1341.4284 1378.4197 1396.8358 1446.7545 1462.4882 1467.1197 1469.0779 1478.2758 1481.2325 1483.1026 1491.4146 1501.0282 1600.5481 1609.4631 1680.3780 2953.4292 2968.5633 2972.8251 2992.7606 2998.6263 3000.6844 3006.2157 3020.0631 3048.9518 3057.3427 3063.3662 3068.1862 3071.4880 3075.3616 3076.6701 3084.8367 3412.1274 3537.6043 3697.2574 4.6374 3.4306 3.8921 4.5775 2.7243 2.1140 1.1740 3.9872 1.1885 2.2594 1.3493 2.7922 2.0823 2.7143 2.7200 2.8468 2.0222 2.2499 3.2173 1.2954 2.6268 1.6568 2.9873 3.0382 4.2858 3.5275 8.6492 4.6210 2.9565 1.4007 3.0804 2.6690 2.5678 2.5679 2.1009 2.0946 1.5076 2.4127 2.0939 1.7328 1.5939 1.5365 2.2237 1.5530 2.1591 3.1056 1.4373 1.3790 1.4804 1.6873 2.2851 1.4912 1.5053 1.5364 1.8976 1.8981 1.3769 1.8008 1.6855 1.7128 1.4792 1.8845 1.6632 1.2030 1.2034 1.0941 1.0615 1.0658 1.0647 1.0688 1.1627 1.5501 1.0953 1.0797 1.3250 5.5460 5.4705 1.0583 1.0357 1.0368 1.0716 1.0617 1.0998 1.0692 1.0725 1.1028 1.0994 1.0984 1.0951 1.0956 1.1000 1.0994 1.0970 1.0745 1.0459 1.1034 0.0020 0.0033 0.0156 0.0352 0.0252 0.0446 0.0265 0.1126 0.0396 0.0791 0.0499 0.1453 0.1289 0.2009 0.2215 0.2497 0.2154 0.2610 0.4020 0.1711 0.3653 0.2724 0.5096 0.6039 0.9829 0.9237 2.5680 1.4686 1.0503 0.5030 1.2651 1.1755 1.1748 1.2293 1.0265 1.0701 0.7801 1.2662 1.1273 0.9530 0.9166 0.9129 1.4118 1.0034 1.4366 2.1670 1.0231 1.0363 1.1279 1.3396 1.8692 1.2587 1.2999 1.4057 1.7792 1.7845 1.3286 1.7509 1.6674 1.6996 1.4787 1.9373 1.7634 1.3467 1.3834 1.3493 1.3377 1.3517 1.3539 1.3762 1.5030 2.0089 1.4354 1.4333 1.9999 8.4644 9.1011 5.4388 5.3775 5.3988 5.6550 5.6249 5.8346 5.6929 5.7633 6.0399 6.0549 6.0733 6.0740 6.0898 6.1296 6.1316 6.1505 7.3709 7.7115 8.8864 15.9055 2.9340 5.6808 1.7295 2.9103 0.1787 0.0587 1.1362 0.4733 0.8879 12.0010 1.5874 0.9991 5.0498 3.2840 72.1898 13.6098 48.7502 2.2043 170.3603 7.0203 50.2453 20.6135 30.3399 9.6730 0.7385 17.9254 1.0733 4.3651 1.9720 0.4276 1.8951 2.5246 2.6553 2.5781 5.5814 1.4729 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