Gaussian 09 GINC-KIMIK2028 CBGUSER 000186166 EM64L-G09RevD.01 9-Oct-2017 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 326.1989999999998 0 1 AuxInfo=1/0/N:18,19,12,13,16,14,15,21,22,25,10,11,20,24,23,9,17,6,8,7,1,3,5,2,4/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(19,20)(22,23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s9;s9;s10;s11;s10;s11;s14s15;s1s6;s12;s13;s17;s20;s20;s7s22;s8s21;s23s24;s12;s12;s13;s13;s14;s15;s6;s16;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13128.inp" -scrdir="/scratch/" chk=000186166.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 000186166 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 25 17 7 8 7 8 9 17 32 23 24 10 11 12 14 13 15 18 26 27 19 28 29 16 30 16 31 33 20 34 35 36 37 38 39 21 22 24 40 23 41 25 25 42 1.2141 1.2179 1.2166 1.2158 1.2163 1.4485 1.3924 1.0205 1.4855 1.4867 1.4114 1.415 1.5046 1.4046 1.5063 1.3999 1.5272 1.1134 1.1108 1.528 1.1117 1.1089 1.3942 1.0898 1.3969 1.0891 1.0897 1.5116 1.0973 1.0963 1.0948 1.0946 1.0964 1.0984 1.4003 1.3968 1.404 1.1015 1.4055 1.1001 1.4001 1.4014 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 17 2 2 4 3 3 5 6 6 10 9 9 12 9 9 13 10 10 10 18 18 26 11 11 11 19 19 28 10 10 16 11 11 16 14 14 15 1 1 6 12 12 12 34 34 35 13 13 13 37 37 38 17 17 21 20 20 24 20 20 23 7 7 22 8 8 21 23 23 24 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 32 32 4 23 23 5 24 24 10 11 11 12 14 14 13 15 15 18 26 27 26 27 27 19 28 29 28 29 29 16 30 30 16 31 31 15 33 33 6 20 20 34 35 36 35 36 36 37 38 39 38 39 39 21 22 22 24 40 40 23 41 41 22 25 25 21 25 25 24 42 42 123.5065 114.8891 120.741 125.8792 116.8644 117.2555 125.963 116.981 117.0548 120.9664 117.9762 121.023 122.9501 118.3856 118.6636 121.9299 118.9298 119.1397 111.806 110.1207 110.2639 110.7812 109.4627 104.1379 111.5186 109.8763 110.8401 109.4446 110.5455 104.3735 120.9627 119.4212 119.616 120.4822 119.7864 119.7308 120.2108 119.9377 119.8514 124.5242 122.0194 113.4473 111.2891 111.0414 111.9066 107.4324 107.183 107.7702 112.3273 111.1732 111.137 107.7551 106.8921 107.3054 118.5569 120.6876 120.659 119.0718 120.8514 120.0755 119.1535 121.1621 119.683 119.1315 119.4122 121.4561 119.2979 119.206 121.4954 118.1517 120.9667 120.8816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 32 32 9 9 32 32 2 2 4 4 3 3 5 5 6 6 11 11 6 6 10 10 9 9 9 14 14 14 9 9 12 12 9 9 9 15 15 15 9 9 13 13 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 30 30 11 11 31 31 1 1 6 6 17 17 22 22 17 17 21 21 20 20 40 40 20 20 41 41 7 7 22 22 8 8 21 21 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 17 17 17 17 23 23 23 23 24 24 24 24 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 10 11 10 11 1 20 1 20 22 25 22 25 21 25 21 25 12 14 12 14 13 15 13 15 18 26 27 18 26 27 16 30 16 30 19 28 29 19 28 29 16 31 16 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 14 33 14 33 21 22 21 22 24 40 24 40 23 41 23 41 8 25 8 25 7 25 7 25 24 42 24 42 23 42 23 42 -65.2329 116.882 125.3614 -52.5236 3.7324 -177.3515 172.5434 -8.5404 2.5069 -177.6458 -177.8054 2.042 -3.6099 176.6817 176.7573 -2.9511 2.396 -177.3098 -179.7836 0.5106 -2.7621 176.956 179.3541 -0.9278 -75.7937 47.8179 162.1833 103.9114 -132.477 -18.1117 0.0707 179.9355 -179.6479 0.2169 86.3131 -152.15 -37.3113 -93.4044 28.1326 142.9713 0.7681 -179.5074 -179.5059 0.2186 -60.4638 179.9066 59.4324 176.2978 56.6682 -63.806 62.018 -57.6116 -178.0857 -59.8663 179.2963 59.8401 178.3467 57.5093 -61.9469 63.9249 -56.9125 -176.3687 -0.2255 179.8746 179.9099 0.0101 -0.2036 179.6964 -179.9282 -0.0283 -58.8526 117.5994 122.2006 -61.3474 177.7663 -1.8243 1.3132 -178.2774 -177.388 2.1855 -1.0109 178.5627 179.2077 -1.0907 -1.1984 178.5032 -179.6845 0.4714 0.7355 -179.1086 179.9129 -0.1854 -0.2434 179.6584 -179.7404 0.3577 0.5577 -179.3441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14184 LenP2D= 44179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.70D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00336 0.00396 0.00412 0.00547 0.00561 0.00706 0.00986 0.01466 0.01531 0.01567 0.01598 0.01638 0.01703 0.01709 0.02007 0.02042 0.02059 0.02061 0.02072 0.02083 0.02088 0.02105 0.02120 0.02147 0.02291 0.02360 0.02585 0.03839 0.04134 0.04167 0.05398 0.05444 0.05456 0.05503 0.05558 0.05603 0.09436 0.09486 0.09488 0.09827 0.12945 0.12984 0.14110 0.15535 0.15885 0.15974 0.15999 0.16000 0.16002 0.16004 0.16005 0.16016 0.16036 0.16053 0.16183 0.19882 0.21174 0.21941 0.22094 0.22361 0.22959 0.23456 0.23536 0.23654 0.24211 0.24870 0.24989 0.24999 0.25000 0.25006 0.25011 0.25093 0.25471 0.25803 0.26902 0.29114 0.29621 0.30631 0.31515 0.31815 0.31894 0.32422 0.32441 0.32597 0.32737 0.33268 0.33545 0.33718 0.33871 0.33909 0.34049 0.34095 0.34180 0.34268 0.34439 0.34824 0.34860 0.34918 0.35498 0.38392 0.41218 0.41407 0.42166 0.42633 0.44314 0.44711 0.45128 0.45296 0.45495 0.45810 0.45968 0.46482 0.47252 0.50014 0.69574 0.96211 0.96767 0.97287 0.97743 RFO step: Lambda=-4.16104183D-08. 1 2 0.00125282 0.00000052 0.00000023 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.39478 2.43838 2.43207 2.43186 2.43501 2.73332 2.62272 1.93273 2.81809 2.82297 2.69455 2.69709 2.87674 2.67923 2.88030 2.67335 2.93479 2.08625 2.08977 2.93778 2.08825 2.09204 2.66515 2.07161 2.66545 2.07189 2.06995 2.86645 2.08806 2.08850 2.08797 2.09395 2.08788 2.08677 2.67658 2.67213 2.65722 2.06742 2.66607 2.06787 2.65595 2.66130 2.06494 2.19614 2.01975 2.04750 2.17556 2.05073 2.05689 2.17819 2.05364 2.05135 2.11165 2.04552 2.12553 2.15013 2.05169 2.08054 2.12337 2.06810 2.09169 1.97565 1.92347 1.89132 1.91866 1.89305 1.85744 1.97639 1.89970 1.92581 1.88910 1.91272 1.85581 2.12287 2.06887 2.09138 2.10817 2.07805 2.09681 2.08963 2.09599 2.09756 2.16896 2.10008 2.01414 1.93819 1.92689 1.94573 1.88651 1.88232 1.88200 1.96461 1.93496 1.93090 1.87649 1.86384 1.88975 2.03934 2.15795 2.08510 2.08212 2.08862 2.11236 2.08025 2.14256 2.05970 2.06966 2.07188 2.14163 2.07759 2.06423 2.14137 2.03575 2.12456 2.12285 -1.05785 2.11659 2.30308 -0.80566 0.00589 -3.13129 2.92503 -0.21214 0.00284 3.13978 3.14035 -0.00589 -0.01800 3.12667 3.12424 -0.01427 -0.03797 -3.13562 3.06925 -0.02840 -0.01470 3.11967 -3.12316 0.01120 -1.23655 0.92011 2.94610 1.86041 -2.26611 -0.24012 0.02533 -3.12873 -3.07414 0.05499 1.45870 -2.72265 -0.69250 -1.67557 0.42626 2.45642 0.01004 3.13231 -3.13864 -0.01638 -1.03015 -3.12237 1.06934 3.09373 1.00152 -1.08996 1.06940 -1.02282 -3.11429 -1.04941 3.13110 1.03428 3.12593 1.02325 -1.07357 1.10898 -0.99370 -3.09052 -0.00519 3.13888 -3.13415 0.00992 -0.01310 3.12601 -3.13516 0.00395 -0.37549 2.72278 2.76187 -0.42304 3.12061 -0.00652 0.02044 -3.10669 -3.11224 -0.01108 -0.01504 3.08612 3.13225 -0.01257 -0.02401 3.11435 3.13810 0.00135 0.03502 -3.10173 -3.13012 0.00337 0.00662 3.14011 3.13746 0.00396 -0.00093 -3.13442 -0.00002 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00003 0.00005 0.00005 0.00006 0.00006 -0.00063 -0.00061 -0.00060 -0.00058 0.00007 0.00001 0.00004 -0.00002 -0.00009 -0.00019 -0.00007 -0.00017 0.00004 0.00000 0.00010 0.00006 0.00003 0.00005 0.00013 0.00015 0.00001 0.00008 -0.00001 0.00005 -0.00005 -0.00012 -0.00001 -0.00008 -0.00003 0.00000 0.00007 0.00005 0.00001 -0.00001 0.00006 -0.00001 -0.00023 -0.00024 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00004 0.00009 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00006 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00006 0.00001 0.00005 -0.00005 0.00006 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00005 0.00004 -0.00001 0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00010 0.00003 0.00008 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00007 0.00001 0.00000 0.00002 0.00004 0.00000 0.00004 -0.00005 0.00001 0.00003 0.00006 -0.00009 0.00004 -0.00015 0.00010 0.00008 0.00005 -0.00012 0.00004 0.00007 -0.00011 0.00015 -0.00009 -0.00006 -0.00018 0.00015 -0.00003 0.00030 -0.00020 -0.00038 -0.00036 -0.00054 0.00004 0.00004 -0.00007 -0.00006 0.00004 0.00004 0.00005 0.00006 0.00037 0.00046 0.00004 0.00013 -0.00040 -0.00055 -0.00007 -0.00022 -0.00010 -0.00011 -0.00013 -0.00019 -0.00020 -0.00022 0.00005 -0.00006 0.00013 0.00003 -0.00011 -0.00001 -0.00002 0.00004 0.00013 0.00013 0.00014 0.00008 0.00000 -0.00006 -0.00023 -0.00025 -0.00026 -0.00024 -0.00027 -0.00028 -0.00021 -0.00023 -0.00024 -0.00021 -0.00020 -0.00020 -0.00029 -0.00027 -0.00028 -0.00028 -0.00027 -0.00028 -0.00012 -0.00010 -0.00002 0.00001 0.00002 0.00000 0.00008 0.00006 -0.00116 -0.00124 -0.00098 -0.00106 0.00000 -0.00007 0.00008 0.00000 0.00000 -0.00010 -0.00008 -0.00018 -0.00002 -0.00002 0.00006 0.00005 0.00002 0.00002 0.00013 0.00013 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 2.39475 2.43838 2.43214 2.43191 2.43502 2.73331 2.62278 1.93272 2.81786 2.82273 2.69455 2.69708 2.87673 2.67922 2.88029 2.67335 2.93479 2.08624 2.08978 2.93777 2.08825 2.09204 2.66516 2.07162 2.66544 2.07189 2.06995 2.86647 2.08807 2.08850 2.08798 2.09395 2.08789 2.08677 2.67651 2.67217 2.65731 2.06742 2.66606 2.06785 2.65598 2.66127 2.06495 2.19608 2.01973 2.04755 2.17553 2.05073 2.05692 2.17813 2.05365 2.05141 2.11160 2.04558 2.12551 2.15011 2.05170 2.08055 2.12334 2.06813 2.09169 1.97565 1.92349 1.89133 1.91864 1.89308 1.85741 1.97634 1.89974 1.92580 1.88917 1.91268 1.85579 2.12287 2.06888 2.09136 2.10815 2.07805 2.09682 2.08962 2.09599 2.09758 2.16886 2.10011 2.01422 1.93820 1.92691 1.94571 1.88651 1.88229 1.88201 1.96454 1.93497 1.93090 1.87650 1.86388 1.88975 2.03938 2.15790 2.08510 2.08215 2.08867 2.11227 2.08029 2.14241 2.05981 2.06973 2.07193 2.14151 2.07763 2.06430 2.14125 2.03590 2.12448 2.12278 -1.05803 2.11674 2.30305 -0.80536 0.00569 -3.13167 2.92467 -0.21269 0.00288 3.13982 3.14028 -0.00596 -0.01797 3.12672 3.12429 -0.01421 -0.03760 -3.13516 3.06929 -0.02827 -0.01510 3.11912 -3.12324 0.01098 -1.23665 0.92001 2.94597 1.86022 -2.26631 -0.24035 0.02538 -3.12879 -3.07400 0.05502 1.45859 -2.72267 -0.69251 -1.67553 0.42639 2.45655 0.01018 3.13239 -3.13864 -0.01644 -1.03038 -3.12262 1.06908 3.09349 1.00125 -1.09024 1.06920 -1.02304 -3.11454 -1.04963 3.13090 1.03407 3.12564 1.02298 -1.07385 1.10869 -0.99396 -3.09079 -0.00531 3.13878 -3.13417 0.00992 -0.01308 3.12601 -3.13507 0.00402 -0.37665 2.72154 2.76089 -0.42410 3.12062 -0.00659 0.02052 -3.10668 -3.11224 -0.01119 -0.01512 3.08594 3.13223 -0.01260 -0.02395 3.11441 3.13812 0.00137 0.03515 -3.10160 -3.13009 0.00338 0.00666 3.14013 3.13742 0.00394 -0.00096 -3.13444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.005358 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.057408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 25 17 7 8 7 8 9 17 32 23 24 10 11 12 14 13 15 18 26 27 19 28 29 16 30 16 31 33 20 34 35 36 37 38 39 21 22 24 40 23 41 25 25 42 1.2673 1.2903 1.287 1.2869 1.2886 1.4464 1.3879 1.0228 1.4913 1.4939 1.4259 1.4272 1.5223 1.4178 1.5242 1.4147 1.553 1.104 1.1059 1.5546 1.1051 1.1071 1.4103 1.0963 1.4105 1.0964 1.0954 1.5169 1.105 1.1052 1.1049 1.1081 1.1049 1.1043 1.4164 1.414 1.4061 1.094 1.4108 1.0943 1.4055 1.4083 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 17 2 2 4 3 3 5 6 6 10 9 9 12 9 9 13 10 10 10 18 18 26 11 11 11 19 19 28 10 10 16 11 11 16 14 14 15 1 1 6 12 12 12 34 34 35 13 13 13 37 37 38 17 17 21 20 20 24 20 20 23 7 7 22 8 8 21 23 23 24 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 32 32 4 23 23 5 24 24 10 11 11 12 14 14 13 15 15 18 26 27 26 27 27 19 28 29 28 29 29 16 30 30 16 31 31 15 33 33 6 20 20 34 35 36 35 36 36 37 38 39 38 39 39 21 22 22 24 40 40 23 41 41 22 25 25 21 25 25 24 42 42 125.8293 115.7232 117.3132 124.6503 117.4982 117.851 124.8009 117.6652 117.5339 120.9887 117.1997 121.7839 123.1936 117.5534 119.206 121.6599 118.4936 119.8453 113.1966 110.2068 108.3646 109.9309 108.4639 106.4237 113.2385 108.8448 110.3407 108.2372 109.5908 106.3299 121.6314 118.5378 119.827 120.789 119.0635 120.1382 119.7268 120.0916 120.1814 124.2722 120.3257 115.4016 111.0499 110.4025 111.4824 108.0891 107.8488 107.8306 112.5638 110.8651 110.6327 107.5149 106.7899 108.2747 116.8455 123.6414 119.4672 119.2966 119.6689 121.0292 119.1893 122.7595 118.0122 118.5827 118.7102 122.7066 119.0371 118.2714 122.6912 116.6397 121.7284 121.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 17 17 32 32 9 9 32 32 2 2 4 4 3 3 5 5 6 6 11 11 6 6 10 10 9 9 9 14 14 14 9 9 12 12 9 9 9 15 15 15 9 9 13 13 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 30 30 11 11 31 31 1 1 6 6 17 17 22 22 17 17 21 21 20 20 40 40 20 20 41 41 7 7 22 22 8 8 21 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 17 17 17 17 23 23 23 23 24 24 24 24 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 10 11 10 11 1 20 1 20 22 25 22 25 21 25 21 25 12 14 12 14 13 15 13 15 18 26 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0.3795 179.9152 179.7631 0.227 -0.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1989999999998 AuxInfo=1/0/N:18,19,12,13,16,14,15,21,22,25,10,11,20,24,23,9,17,6,8,7,1,3,5,2,4/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(19,20)(22,23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s9;s9;s10;s11;s10;s11;s14s15;s1s6;s12;s13;s17;s20;s20;s7s22;s8s21;s23s24;s12;s12;s13;s13;s14;s15;s6;s16;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.972584 0.000000 5.313434 7.016392 0.000000 6.903281 2.167316 6.239038 0.000000 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3.115235 2.590540 6.180269 4.272986 2.133992 5.895616 5.308649 6.169369 4.418544 0.000000 6.188477 5.992630 8.830198 7.511186 9.233280 4.205410 6.486210 8.449293 4.354633 5.685086 3.524060 6.790019 2.204776 6.229555 4.394642 5.701227 5.223220 6.870583 1.104859 5.513011 6.530717 5.309935 6.173126 7.223714 7.099491 6.987834 7.735022 2.510265 2.521494 7.302137 4.318175 3.482966 6.490039 6.986400 7.856241 6.129817 1.784775 0.000000 6.311371 6.557139 9.792287 8.411481 10.340816 4.147893 7.262745 9.464523 3.791091 4.858961 2.833272 6.076815 2.201376 5.119187 3.303835 4.474853 5.437827 6.114608 1.104268 6.069440 7.273561 5.898277 6.977399 8.145049 8.052457 6.541070 6.891811 2.525244 3.109267 6.127008 3.221518 3.601871 5.155554 5.980896 7.177221 5.556302 1.775989 1.790329 0.000000 2.513221 6.081269 2.458383 6.098923 3.997199 3.998081 5.383783 2.720382 5.087472 5.687045 5.940388 5.474152 5.938754 6.936318 7.151387 7.587109 2.673436 6.017812 6.700735 2.176484 1.094030 3.435050 3.892706 2.181764 3.458591 4.523612 6.272999 6.674809 5.008477 7.576616 7.916170 4.405195 8.608381 7.043581 6.217349 5.538059 6.316939 6.994973 7.682779 0.000000 4.069012 2.383792 6.100876 3.938803 6.080610 2.718430 2.660771 5.386319 4.014124 4.813187 4.836783 4.716311 4.747636 6.135162 6.150258 6.709443 2.867050 4.175115 4.455668 2.207139 3.455327 1.094269 2.153598 3.892629 3.438014 4.509805 5.796452 5.825748 4.355686 6.890015 6.913029 2.156863 7.782506 4.817563 4.615854 3.108005 3.486456 4.861689 5.226158 4.366002 0.000000 6.158479 4.001989 3.993125 2.461530 2.442590 6.242500 2.722936 2.716384 7.686577 8.487151 8.457942 8.136050 8.027550 9.882826 9.859221 10.503114 5.467587 7.831900 7.947599 3.953052 3.461244 3.464208 2.187392 2.188931 1.092717 7.445507 9.104673 8.908362 7.179319 10.588474 10.544555 5.929931 11.597931 8.716462 7.857242 6.937668 7.210535 7.898061 8.937183 4.363072 4.335778 0.000000 0.3299725 0.1124727 0.1019409 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= 269 269 270 270 270 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14126 LenP2D= 43942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.93D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1195.99783791494 -1196.04092819611 -0.043090281174 -1186.76962935542 9.271298840694 -1195.97426687844 -9.204637523020 -1194.36939726563 1.604869612813 -1196.68093799108 -2.311540725449 -1196.69060140201 -0.009663410935 -1196.69727463647 -0.006673234463 -1196.71057525514 -0.013300618670 -1196.71137828771 -0.000803032563 -1196.71141514740 -0.000036859698 -1196.71142242221 -0.000007274801 -1196.71142839180 -0.000005969593 -1196.71142472932 0.000003662477 -1196.71142922129 -0.000004491968 -1196.71142930481 -0.000000083518 -1196.71142943456 -0.000000129755 -1196.71142947888 -0.000000044323 -1196.71142948571 -0.000000006828 -1196.71142948585 -0.000000000141 -1196.71142948587 -0.000000000018 -1196.71142949 21 1.192821110226e+03 -7.040904381050e+03 2.527553553059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90689008e+00 5.91388820e-02 9.84146234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015708730 -0.027794639 -0.064375896 -0.067924931 0.070167200 0.004167546 -0.037419933 -0.088440365 -0.021411464 0.096628082 0.010771298 0.019141365 0.094754354 0.020263125 0.019304557 -0.008430400 -0.001315501 -0.002185052 -0.022751845 -0.066044520 -0.019040075 -0.046228987 0.055949865 0.002188274 0.004025361 0.001491463 0.002196762 0.000379177 0.001055063 -0.008403887 0.004080964 -0.004698706 0.000585475 0.007144072 -0.004293877 -0.014139419 0.003432219 -0.013245108 -0.003717593 -0.002605927 0.002031671 -0.004198170 -0.004942946 -0.002492402 0.002500553 -0.012472307 -0.001469089 0.001634598 0.015248938 0.025268494 0.062943889 0.001058726 0.008776837 0.000050084 -0.000004156 -0.001850845 0.009143706 -0.008015515 -0.003603993 -0.001935704 0.003367136 -0.013697580 -0.003113889 -0.003119547 0.013904393 0.005090602 -0.005650036 -0.012786423 -0.004821417 -0.011529428 0.009917784 -0.001080274 0.016277984 0.003160212 0.004234149 -0.003989685 0.003342281 0.003802449 -0.001029764 -0.000322101 0.004512528 -0.000565738 0.004423486 0.000123764 0.000281422 0.002720224 0.000485948 -0.001059542 0.002254119 -0.003443523 -0.001067931 -0.003952527 0.002814629 0.006503254 -0.000363666 -0.000296294 -0.004143915 -0.000525740 -0.000275244 -0.004538638 0.002035812 0.002019459 0.002933963 0.003968504 -0.003709544 0.004468034 -0.001479381 0.004911251 0.004201774 0.007086721 -0.000638995 0.003760846 -0.002605017 0.003954186 -0.003963853 0.001326382 0.000785662 0.002003459 0.004404957 0.001318850 0.003048965 -0.002429569 0.000384656 -0.006434976 -0.000908843 -0.001508501 0.096628082 0.022214220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.74727691836 -1196.74728983332 -0.000012914962 -1196.74728881129 0.000001022028 -1196.74728981747 -0.000001006174 -1196.74728998062 -0.000000163157 -1196.74728999577 -0.000000015147 -1196.74728999999 -0.000000004223 -1196.74729000037 -0.000000000374 -1196.74729000036 0.000000000010 -1196.74729000044 -0.000000000080 -1196.74729000 10 1.191238077415e+03 -6.989888090752e+03 2.503133910834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831393 -18.830921 -18.826717 -18.826423 -18.765300 -14.242045 -14.237397 -14.064704 -10.037749 -10.016883 -10.014230 -9.983271 -9.982321 -9.982206 -9.974920 -9.962188 -9.931527 -9.929091 -9.921029 -9.917345 -9.915927 -9.913613 -9.910893 -9.902547 -9.893476 -1.141499 -1.137203 -0.986880 -0.982633 -0.979582 -0.885136 -0.866547 -0.794814 -0.793065 -0.770670 -0.738955 -0.711181 -0.690760 -0.684254 -0.677048 -0.661638 -0.632450 -0.591886 -0.587717 -0.563745 -0.559925 -0.550843 -0.535979 -0.520568 -0.501192 -0.500768 -0.498831 -0.497382 -0.494255 -0.488824 -0.467527 -0.466594 -0.451828 -0.446244 -0.433456 -0.412516 -0.406296 -0.402744 -0.399952 -0.396268 -0.394595 -0.382118 -0.377682 -0.371690 -0.369251 -0.355938 -0.347147 -0.338993 -0.325969 -0.315925 -0.313247 -0.307022 -0.303490 -0.300626 -0.297207 -0.294070 -0.289419 -0.288194 -0.280503 -0.268605 -0.266233 -0.263457 -0.236979 -0.227737 -0.223193 -0.170417 -0.164262 -0.117028 -0.076207 -0.054562 -0.047206 -0.024883 0.007066 0.023319 0.048779 0.053322 0.076071 0.082567 0.083963 0.089405 0.101202 0.105022 0.107715 0.111018 0.116508 0.121454 0.123734 0.126708 0.131580 0.135784 0.137199 0.138488 0.146970 0.150702 0.154500 0.160531 0.164852 0.174511 0.174668 0.182758 0.185852 0.194590 0.196128 0.203848 0.209618 0.218617 0.222899 0.226178 0.232037 0.239641 0.243987 0.250677 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13253 0.85915 0.97401 0.87184 1.30985 1.01900 1.04354 0.42286 0.33862 0.25825 1.13277 0.85880 0.99300 0.92984 1.09027 1.09522 1.09781 0.29772 0.33840 0.35953 1.13278 0.85879 0.99467 0.92986 1.32899 0.97148 0.98032 0.41895 0.26880 0.29333 1.13278 0.85879 0.99439 0.93113 0.89709 1.22831 1.15554 0.18807 0.40586 0.38627 1.13278 0.85879 0.99389 0.93092 0.92321 1.21499 1.14337 0.20313 0.40020 0.38198 1.15914 0.83107 0.81666 0.78480 0.96675 1.13945 1.00933 0.15374 0.44982 0.18660 1.15966 0.83046 0.89438 0.64902 0.94757 0.98302 0.97854 0.05569 0.22576 0.25642 1.15966 0.83046 0.89499 0.64558 0.97289 0.97032 0.96589 0.11460 0.19502 0.22773 1.17435 0.81381 0.75205 0.42603 0.78105 0.86844 0.92625 -0.02024 0.13268 0.02399 1.17442 0.81383 0.75962 0.39568 0.91303 0.79801 0.86007 -0.13634 0.07190 -0.07597 1.17440 0.81387 0.75548 0.40240 0.91790 0.79495 0.86820 -0.13516 0.08780 -0.07956 1.17423 0.81416 0.71823 0.70075 0.93741 0.86431 0.88138 0.22137 0.08122 0.16652 1.17425 0.81421 0.71854 0.69411 0.92423 0.88943 0.86287 0.23145 0.15442 0.10717 1.17439 0.81402 0.75227 0.56526 0.91055 0.81239 0.89086 0.08680 0.22373 0.20594 1.17438 0.81404 0.75101 0.56445 0.91041 0.81796 0.88916 0.06808 0.24485 0.19175 1.17441 0.81412 0.75575 0.52633 0.93804 0.79651 0.87170 0.14623 0.17084 0.04307 1.17449 0.81398 0.78583 0.25859 0.88750 0.77655 0.83660 0.12355 0.15531 0.07301 1.17427 0.81436 0.72559 0.68578 0.91719 0.86492 0.91511 0.22730 0.14659 0.21220 1.17427 0.81436 0.72659 0.68470 0.92339 0.88755 0.88444 0.23600 0.16947 0.17041 1.17437 0.81383 0.75370 0.49751 0.91295 0.85769 0.82994 -0.08892 -0.13022 0.01592 1.17439 0.81387 0.75756 0.62213 0.90867 0.87121 0.82621 0.13793 0.20447 0.18284 1.17436 0.81388 0.75196 0.61670 0.92991 0.87276 0.81527 0.18864 0.16882 0.18927 1.17439 0.81387 0.76609 0.37673 0.94599 0.81055 0.81817 -0.25734 0.03160 0.10184 1.17439 0.81389 0.76657 0.38191 0.87287 0.84844 0.85300 -0.17423 -0.01377 0.05170 1.17436 0.81392 0.75582 0.61802 0.98522 0.83236 0.80227 0.17026 0.17138 0.17652 0.50995 0.21819 0.51536 0.26933 0.51398 0.25545 0.51252 0.26496 0.51579 0.24667 0.51586 0.24490 0.49616 0.19011 0.51564 0.25445 0.51073 0.26502 0.51087 0.26542 0.51274 0.27336 0.51472 0.29092 0.51037 0.25863 0.50953 0.25324 0.49733 0.16650 0.50511 0.20275 0.49530 0.16383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.229648 -0.193350 -0.177956 -0.178241 -0.183269 -0.497344 0.019475 0.022850 0.121581 0.425751 0.399719 -0.559580 -0.570657 -0.436215 -0.426087 -0.237001 0.114590 -0.683312 -0.671196 0.363220 -0.499272 -0.521556 0.418109 0.425222 -0.500121 0.271859 0.215308 0.230566 0.222511 0.237539 0.239241 0.313737 0.229905 0.224243 0.223710 0.213897 0.194356 0.231008 0.237235 0.336170 0.292139 0.340867 0.00000 -2.07299577e+00 2.27110760e-01 9.71398624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2690 0.5773 2.4690 5.8474 -159.0693 -159.5513 -150.7021 1.0475 -2.8987 -20.1810 -2.6284 -3.1104 5.7388 1.0475 -2.8987 -20.1810 -207.1489 -26.2962 -4.2388 -32.5555 5.9186 6.0988 -34.4739 -9.6545 -10.9059 -24.8508 -10399.5554 -2007.6838 -2210.9029 138.1949 202.0786 -142.8659 -315.5394 24.3662 -298.2580 -2211.0414 -2082.1009 -769.8869 -356.1353 -24.9316 -57.9243 0 -1196.74729 6.623E-9 1.885E-5 -1.9541391,-2.3125028,4.2666418,0.7787691,-2.1551208,-15.0041 C01 [X(C17H17N3O5)] -2.0729958 0.2271108 0.9713986 @ -0.000014261 0.000015946 0.000019145 0.000005415 -0.000009448 -0.000005393 -0.000011343 -0.000033659 -0.000022313 0.000026160 0.000002651 0.000005922 -0.000001501 -0.000007300 -0.000001759 -0.000012589 0.000037121 0.000011196 -0.000037172 -0.000021756 -0.000045606 -0.000020331 0.000066347 0.000044305 -0.000004071 -0.000022277 0.000001318 -0.000004764 -0.000003711 -0.000001917 -0.000001875 -0.000002020 -0.000013423 0.000011530 0.000000714 0.000004262 -0.000000409 0.000001370 0.000011835 0.000005855 -0.000002762 0.000004933 -0.000002117 0.000015374 0.000012408 -0.000005734 -0.000003911 0.000003246 0.000022044 -0.000042197 -0.000028702 -0.000001328 -0.000005876 -0.000008123 0.000000423 0.000001323 -0.000003328 0.000009037 0.000000021 -0.000003411 -0.000038339 0.000020117 0.000005503 0.000023247 0.000002405 0.000003907 0.000017406 0.000061238 0.000054540 0.000091583 -0.000029193 -0.000015277 -0.000050407 -0.000028619 -0.000025635 -0.000001356 -0.000001871 -0.000001055 -0.000001385 -0.000006502 -0.000000240 0.000002973 -0.000002185 0.000000286 -0.000000109 0.000005780 0.000003389 -0.000001775 -0.000000986 -0.000001488 0.000001623 -0.000001066 0.000004423 -0.000013862 -0.000010392 0.000001522 -0.000000403 0.000001735 0.000001255 -0.000003220 0.000002844 -0.000000871 -0.000000858 -0.000002479 -0.000004972 0.000001578 -0.000004220 0.000002604 0.000007248 0.000004537 -0.000009559 0.000002155 0.000001898 0.000005057 -0.000003426 0.000003937 0.000001085 -0.000001940 -0.000005805 0.000002882 0.000000827 -0.000000164 -0.000014082 0.000005474 0.000003042 0.000002131 326.1989999999998 AuxInfo=1/0/N:18,19,12,13,16,14,15,21,22,25,10,11,20,24,23,9,17,6,8,7,1,3,5,2,4/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(19,20)(22,23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s9;s9;s10;s11;s10;s11;s14s15;s1s6;s12;s13;s17;s20;s20;s7s22;s8s21;s23s24;s12;s12;s13;s13;s14;s15;s6;s16;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000186166 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1989999999998 0 1 AuxInfo=1/0/N:18,19,12,13,16,14,15,21,22,25,10,11,20,24,23,9,17,6,8,7,1,3,5,2,4/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(19,20)(22,23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s9;s9;s10;s11;s10;s11;s14s15;s1s6;s12;s13;s17;s20;s20;s7s22;s8s21;s23s24;s12;s12;s13;s13;s14;s15;s6;s16;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17600.inp" -scrdir="/scratch/" chk=000186166-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 000186166 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000042 0.068801 0.025944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.214895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.7687884608 284 668 284 90 90 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1989999999998 AuxInfo=1/0/N:18,19,12,13,16,14,15,21,22,25,10,11,20,24,23,9,17,6,8,7,1,3,5,2,4/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(19,20)(22,23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s9;s9;s10;s11;s10;s11;s14s15;s1s6;s12;s13;s17;s20;s20;s7s22;s8s21;s23s24;s12;s12;s13;s13;s14;s15;s6;s16;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.354900 0.000000 4.937006 7.155609 0.000000 7.201839 2.282382 6.344224 0.000000 6.387483 6.334281 2.282470 4.888075 0.000000 2.347988 5.062226 6.362062 6.509377 7.240946 0.000000 6.147015 1.290337 6.109776 1.286885 5.095370 5.277055 0.000000 5.153752 6.109002 1.286995 5.106707 1.288554 6.175383 4.984073 0.000000 2.950879 6.285956 7.521609 7.893263 8.594365 1.446411 6.638682 7.475560 0.000000 3.260592 7.067075 8.138640 8.708286 9.316803 2.499808 7.451128 8.170825 1.425894 0.000000 4.024420 6.943337 8.295797 8.588923 9.370809 2.452825 7.354107 8.269586 1.427241 2.492795 0.000000 3.157598 6.881383 7.823092 8.402493 8.935050 3.004595 7.194855 7.828376 2.593709 1.522308 3.904380 0.000000 4.582387 6.607705 8.088284 8.120172 8.990835 2.888478 6.963459 7.976800 2.577554 3.894472 1.524190 5.169607 0.000000 4.461943 8.330284 9.385576 10.060319 10.668314 3.771396 8.791104 9.496569 2.431786 1.417785 2.834033 2.536499 4.358132 0.000000 5.047521 8.220853 9.529081 9.955024 10.720046 3.746293 8.706428 9.586856 2.442290 2.853375 1.414677 4.373477 2.543739 2.439541 0.000000 5.230825 8.846673 10.021544 10.625460 11.310725 4.263532 9.352979 10.139856 2.817908 2.469110 2.456339 3.847472 3.847340 1.410336 1.410494 0.000000 1.267262 5.189929 5.081409 6.204851 6.134907 1.387886 5.079273 4.996619 2.523599 3.219993 3.582707 3.263867 3.920392 4.555306 4.820965 5.218588 0.000000 4.067957 6.014620 8.247242 7.698774 8.987675 3.358206 6.501283 8.019766 3.292284 2.567440 4.570898 1.553025 5.668229 3.544511 5.151549 4.741524 3.768684 0.000000 5.545939 5.884138 8.742767 7.584814 9.281357 3.434226 6.450033 8.409715 3.385434 4.654985 2.570950 5.794283 1.554606 5.171300 3.462304 4.697464 4.614468 5.891244 0.000000 2.418257 4.177399 4.191352 4.817065 4.816577 2.456259 3.793403 3.799315 3.845893 4.619571 4.776201 4.475443 4.753939 5.993056 6.116741 6.633583 1.516858 4.595019 5.131600 0.000000 2.835665 5.011655 2.775440 5.028268 3.648299 3.699242 4.290073 2.499589 4.986485 5.691603 5.859477 5.459307 5.755177 7.026791 7.167663 7.675893 2.499488 5.733869 6.275988 1.416387 0.000000 3.685004 2.763630 5.020802 3.647935 5.023229 2.941155 2.495482 4.294014 4.368785 5.188835 5.225418 5.020993 5.064782 6.564511 6.592774 7.170340 2.583958 4.705967 5.005385 1.414029 2.444606 0.000000 4.830145 2.380289 4.775938 2.381816 4.161861 4.337470 1.491268 3.762382 5.771438 6.590160 6.566534 6.332154 6.245940 7.972094 7.952118 8.573852 3.857317 5.914080 6.057706 2.436340 2.798901 1.410822 0.000000 4.228804 4.774631 2.381863 4.175218 2.381519 4.869153 3.764110 1.493852 6.238562 6.981851 7.066219 6.676622 6.800586 8.345733 8.420101 8.987959 3.799342 6.744100 7.117483 2.435675 1.406139 2.800167 2.394497 0.000000 5.092775 3.644316 3.643340 2.769259 2.758340 5.170776 2.492570 2.491550 6.611499 7.408966 7.412037 7.092892 7.052959 8.801874 8.806061 9.426378 4.375115 6.862450 7.060417 2.860336 2.469749 2.471556 1.405468 1.408300 0.000000 2.294354 6.728439 6.821448 7.993173 8.033105 2.883408 6.844375 6.899531 2.864410 2.167310 4.241970 1.103996 5.342567 3.314216 4.906121 4.542670 2.654779 2.190801 6.084491 3.815893 4.607836 4.575315 5.821266 5.845328 6.404176 0.000000 3.930628 7.911279 8.567266 9.416710 9.787216 4.066280 8.228397 8.665073 3.465831 2.145027 4.635543 1.105861 6.015698 2.583883 4.822716 3.992730 4.259382 2.173168 6.707780 5.489610 6.368160 6.085080 7.365968 7.595624 8.073870 1.769776 0.000000 5.362105 7.620209 8.743727 9.069904 9.741382 3.918688 7.952687 8.720400 3.436429 4.623318 2.152295 6.003065 1.105052 4.823077 2.635437 4.029439 4.851611 6.623598 2.170989 5.711375 6.593660 6.093881 7.226955 7.638176 7.956586 6.191034 6.752114 0.000000 3.995079 6.253755 7.061492 7.516125 7.992492 2.617033 6.415484 6.974472 2.770895 4.162063 2.172971 5.254272 1.107061 4.862565 3.373959 4.564326 3.325039 5.805660 2.190094 4.001511 4.849540 4.449806 5.556079 5.868404 6.212177 5.197130 6.166311 1.770498 0.000000 5.066502 9.050482 9.994153 10.777558 11.323143 4.659963 9.517653 10.146760 3.424325 2.167239 3.930282 2.709828 5.454364 1.096251 3.432718 2.174581 5.304240 3.695775 6.231884 6.731420 7.715276 7.316076 8.705620 9.034042 9.514387 3.548745 2.294309 5.896966 5.939416 0.000000 5.957579 8.871276 10.223967 10.600568 11.402452 4.620750 9.376887 10.289014 3.435574 3.949764 2.170327 5.469699 2.730206 3.434938 1.096394 2.178185 5.701328 6.208334 3.549878 6.921460 7.935658 7.358273 8.669977 9.149548 9.516494 5.986479 5.895722 2.392340 3.663318 4.340697 0.000000 3.223414 4.335830 6.604169 5.910352 7.199323 1.022759 4.665183 6.245870 2.102920 3.276738 2.702857 3.814335 2.700560 4.455658 4.062268 4.776636 2.067588 3.838680 2.805820 2.560884 3.892390 2.586535 3.916947 4.857180 4.911955 3.789896 4.896474 3.797036 2.455741 5.387257 4.800596 0.000000 6.232880 9.883167 11.030923 11.700496 12.376672 5.358868 10.425021 11.193164 3.913240 3.456927 3.447559 4.712229 4.720689 2.176697 2.177800 1.095372 6.293406 5.594253 5.525643 7.722031 8.740887 8.262998 9.666380 10.065177 10.520627 5.451102 4.660528 4.718928 5.499519 2.504815 2.511670 5.854318 0.000000 5.010298 6.490003 9.305230 8.357419 9.998534 3.990958 7.145232 9.049290 3.648251 2.834791 4.714901 2.205797 5.876209 3.443483 5.069228 4.542032 4.658014 1.104957 5.957548 5.520099 6.733557 5.504832 6.712830 7.731815 7.763382 3.112890 2.532687 6.774760 6.206471 3.486918 6.068861 4.348283 5.270621 0.000000 4.488789 6.253274 8.279873 7.767374 8.953233 4.191431 6.656509 8.042339 4.292759 3.517133 5.624123 2.197733 6.692864 4.447906 6.213590 5.728063 4.316188 1.105187 6.913418 4.950099 5.940168 5.039913 6.095675 6.844846 6.951198 2.519672 2.505710 7.664162 6.740909 4.418337 7.282273 4.678199 6.532995 1.789054 0.000000 3.865242 4.932609 7.721808 6.673518 8.273064 2.759283 5.453222 7.363273 3.079356 2.858589 4.327089 2.211227 5.177494 4.034146 5.154163 5.044019 3.245584 1.104908 5.227701 3.838798 5.087563 3.733999 4.934250 6.003126 5.981017 2.568016 3.104811 6.212694 5.236854 4.432228 6.162241 3.021446 5.995497 1.786101 1.786081 0.000000 5.228541 4.858384 8.351243 6.678952 8.725972 2.959432 5.507472 7.902984 3.215791 4.434425 2.871127 5.344707 2.228585 5.170516 3.938958 4.979327 4.152769 5.205020 1.108070 4.507671 5.758189 4.167282 5.213888 6.526183 6.332713 5.622730 6.327492 3.115235 2.590539 6.180268 4.272985 2.133992 5.895616 5.308648 6.169368 4.418543 0.000000 6.188478 5.992630 8.830197 7.511185 9.233280 4.205410 6.486210 8.449293 4.354633 5.685086 3.524061 6.790020 2.204776 6.229555 4.394643 5.701229 5.223221 6.870583 1.104859 5.513011 6.530718 5.309935 6.173127 7.223714 7.099491 6.987835 7.735022 2.510265 2.521494 7.302137 4.318175 3.482966 6.490039 6.986401 7.856241 6.129818 1.784776 0.000000 6.311371 6.557140 9.792287 8.411480 10.340817 4.147893 7.262745 9.464523 3.791090 4.858960 2.833271 6.076814 2.201376 5.119187 3.303834 4.474853 5.437827 6.114608 1.104269 6.069440 7.273562 5.898277 6.977400 8.145049 8.052457 6.541070 6.891810 2.525244 3.109267 6.127007 3.221518 3.601872 5.155553 5.980895 7.177221 5.556301 1.775989 1.790330 0.000000 2.513220 6.081269 2.458382 6.098923 3.997200 3.998082 5.383783 2.720383 5.087472 5.687045 5.940388 5.474152 5.938754 6.936318 7.151387 7.587109 2.673436 6.017812 6.700736 2.176485 1.094031 3.435050 3.892706 2.181765 3.458592 4.523612 6.272999 6.674809 5.008477 7.576615 7.916169 4.405195 8.608381 7.043581 6.217348 5.538060 6.316938 6.994973 7.682779 0.000000 4.069012 2.383792 6.100876 3.938803 6.080611 2.718431 2.660771 5.386319 4.014124 4.813187 4.836783 4.716311 4.747636 6.135162 6.150258 6.709444 2.867050 4.175115 4.455668 2.207139 3.455328 1.094269 2.153598 3.892629 3.438014 4.509805 5.796452 5.825748 4.355687 6.890015 6.913029 2.156863 7.782507 4.817563 4.615853 3.108005 3.486455 4.861689 5.226157 4.366002 0.000000 6.158478 4.001989 3.993125 2.461529 2.442591 6.242500 2.722936 2.716384 7.686577 8.487151 8.457942 8.136050 8.027549 9.882826 9.859221 10.503115 5.467586 7.831899 7.947598 3.953053 3.461244 3.464208 2.187391 2.188931 1.092717 7.445506 9.104673 8.908362 7.179319 10.588474 10.544554 5.929930 11.597931 8.716461 7.857241 6.937668 7.210535 7.898061 8.937183 4.363072 4.335778 0.000000 C17H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1989999999998 AuxInfo=1/0/N:18,19,12,13,16,14,15,21,22,25,10,11,20,24,23,9,17,6,8,7,1,3,5,2,4/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(19,20)(22,23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s9;s9;s10;s11;s10;s11;s14s15;s1s6;s12;s13;s17;s20;s20;s7s22;s8s21;s23s24;s12;s12;s13;s13;s14;s15;s6;s16;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3299725 0.1124727 0.1019409 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= 17020 NPrTT= 88147 LenC2= 14126 LenP2D= 43942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.93D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1195.99512651806 -1196.04839875439 -0.053272236325 -1190.09054951081 5.957849243573 -1196.01289946107 -5.922349950254 -1194.01874336979 1.994156091272 -1196.55055439246 -2.531811022669 -1195.62892075083 0.921633641630 -1196.60571892642 -0.976798175588 -1196.64996093039 -0.044242003970 -1196.74447025209 -0.094509321696 -1196.74411907461 0.000351177477 -1196.74685550405 -0.002736429437 -1196.74722923678 -0.000373732732 -1196.74725050750 -0.000021270716 -1196.74726661759 -0.000016110097 -1196.74728219518 -0.000015577585 -1196.74729209006 -0.000009894882 -1196.74729783283 -0.000005742771 -1196.74732139640 -0.000023563565 -1196.74732131058 0.000000085812 -1196.74732117717 0.000000133414 -1196.74732162124 -0.000000444069 -1196.74732183129 -0.000000210054 -1196.74732183613 -0.000000004841 -1196.74732183747 -0.000000001332 -1196.74732183786 -0.000000000395 -1196.74732183793 -0.000000000066 -1196.74732184 27 1.191237840671e+03 -6.989887764731e+03 2.503133813760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517631. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 8.61D+02 1.25D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.65D+03 8.00D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 3.01D+00 1.47D-01. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.34D-03 4.02D-03. 94 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.34D-07 7.45D-05. 22 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.99D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 8.79D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.616 -5.766 217.463 1.550 -1.458 169.122 660.963 -27.296 493.286 9.188 8.196 292.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5078.900S Mon Oct 9 23:23:24 2017 -18.83139 -18.83092 -18.82672 -18.82642 -18.76528 -14.24204 -14.23739 -14.06471 -10.03775 -10.01688 -10.01423 -9.98328 -9.98232 -9.98221 -9.97492 -9.96219 -9.93154 -9.92910 -9.92103 -9.91735 -9.91593 -9.91362 -9.91089 -9.90255 -9.89348 -1.14150 -1.13720 -0.98688 -0.98263 -0.97958 -0.88514 -0.86655 -0.79482 -0.79307 -0.77067 -0.73896 -0.71118 -0.69076 -0.68425 -0.67705 -0.66164 -0.63245 -0.59189 -0.58772 -0.56375 -0.55992 -0.55085 -0.53598 -0.52057 -0.50119 -0.50077 -0.49883 -0.49738 -0.49425 -0.48882 -0.46753 -0.46659 -0.45183 -0.44625 -0.43346 -0.41252 -0.40630 -0.40274 -0.39995 -0.39627 -0.39460 -0.38212 -0.37768 -0.37169 -0.36925 -0.35594 -0.34715 -0.33899 -0.32597 -0.31593 -0.31325 -0.30702 -0.30349 -0.30063 -0.29721 -0.29407 -0.28942 -0.28819 -0.28050 -0.26860 -0.26623 -0.26345 -0.23697 -0.22774 -0.22319 -0.17042 -0.16426 -0.11702 -0.07621 -0.05457 -0.04721 -0.02488 0.00707 0.02332 0.04878 0.05332 0.07607 0.08258 0.08396 0.08940 0.10120 0.10502 0.10772 0.11102 0.11651 0.12146 0.12374 0.12670 0.13158 0.13578 0.13719 0.13849 0.14697 0.15070 0.15449 0.16054 0.16485 0.17452 0.17466 0.18276 0.18585 0.19462 0.19612 0.20383 0.20962 0.21863 0.22292 0.22618 0.23205 0.23963 0.24399 0.25068 0.25354 0.26100 0.26488 0.26805 0.27236 0.27685 0.27793 0.28484 0.29388 0.29572 0.30194 0.30638 0.30857 0.32133 0.32957 0.33764 0.34383 0.34686 0.35260 0.35402 0.35923 0.36098 0.37040 0.37485 0.37762 0.38438 0.39040 0.39868 0.40776 0.41218 0.41849 0.42289 0.42649 0.42919 0.44112 0.45342 0.46143 0.46761 0.47676 0.48015 0.48848 0.50579 0.51098 0.51356 0.52207 0.52547 0.53076 0.53517 0.54090 0.55312 0.55771 0.56596 0.57471 0.58686 0.60839 0.61439 0.61900 0.62540 0.63358 0.63549 0.64543 0.64871 0.66463 0.66891 0.69366 0.70060 0.70728 0.71275 0.72464 0.74782 0.75650 0.77532 0.78977 0.79381 0.80774 0.83297 0.83486 0.86532 0.87603 0.89309 0.90998 0.92253 0.93038 0.93266 0.93841 0.97555 0.98710 0.99421 0.99679 1.00384 1.02398 1.03664 1.05996 1.06658 1.07079 1.07785 1.09157 1.09906 1.10361 1.11286 1.12339 1.13962 1.14984 1.17841 1.21491 1.22003 1.22171 1.25251 1.26854 1.28598 1.31818 1.33397 1.37263 1.38654 1.40949 1.44365 1.51881 1.52498 1.54704 1.70278 1.71308 1.75091 22.22822 22.32412 22.48723 22.50584 22.53408 22.55578 22.56920 22.59350 22.59632 22.62959 22.63745 22.64404 22.66629 22.68531 22.69609 22.72517 22.78892 31.30140 31.33021 31.51209 41.41798 41.42507 41.51908 41.54070 41.54806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.229676 -0.193356 -0.177950 -0.178257 -0.183285 -0.497472 0.019482 0.022855 0.121655 0.425696 0.399479 -0.559561 -0.570601 -0.436181 -0.425990 -0.236970 0.114600 -0.683302 -0.671127 0.363287 -0.499315 -0.521573 0.418187 0.425201 -0.500070 0.271871 0.215308 0.230574 0.222503 0.237508 0.239237 0.313756 0.229900 0.224242 0.223707 0.213911 0.194346 0.230997 0.237226 0.336183 0.292119 0.340855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C C C C C C C C C C C C -0.229676 -0.193356 -0.177950 -0.178257 -0.183285 -0.183716 0.019482 0.022855 0.121655 0.425696 0.399479 -0.072381 -0.117525 -0.198673 -0.186753 -0.007071 0.114600 -0.021442 -0.008557 0.363287 -0.163132 -0.229453 0.418187 0.425201 -0.159214 0.00000 2.08013731e+00 9.24118943e-01 -3.34306684e-01 3.32615728e+02 -5.76597796e+00 2.17462570e+02 1.55008529e+00 -1.45794907e+00 1.69122348e+02 -5.4197 -1.4930 -0.0003 0.0002 0.0007 5.1354 13.4327 25.4961 35.7011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1818 25.3803 35.6898 48.1003 52.7223 58.7135 65.3486 83.4063 93.5211 115.8900 129.3236 142.9832 160.8320 180.4805 186.1179 194.9915 202.7328 211.5007 233.5003 290.5847 304.3324 331.3788 337.7958 346.8945 354.9880 375.1407 442.0136 458.7043 464.0041 485.9039 507.0554 516.3571 533.6540 538.6016 578.0411 605.4814 620.9692 638.3482 658.5487 683.5917 699.0367 705.6584 724.6023 738.4767 745.9470 772.6584 787.8817 791.8261 808.3458 843.2211 867.0133 875.8732 912.5669 920.0447 949.7840 967.2649 971.5309 981.9850 983.6694 986.8481 1003.6403 1033.5772 1056.2951 1064.9016 1073.4449 1085.6544 1096.2627 1108.4493 1131.0049 1178.7155 1203.6819 1206.4756 1218.3549 1232.8073 1238.7192 1246.8216 1258.4887 1263.5464 1280.9549 1316.4443 1325.3582 1375.5997 1379.4935 1383.7757 1384.3410 1393.4007 1397.7651 1433.7609 1440.3242 1456.1150 1460.4865 1465.9851 1472.5621 1474.3846 1483.5516 1487.6414 1492.2673 1501.5756 1580.3127 1597.4590 1602.7335 1611.8421 1617.1281 2971.5747 2982.0665 2992.6803 3002.9009 3041.6382 3053.5356 3066.1139 3079.2241 3085.4459 3088.6551 3123.0667 3132.0050 3158.1287 3163.0975 3178.5518 3193.7567 3515.8985 5.5886 5.4625 4.6705 14.2147 14.1698 3.8749 4.0715 3.2723 4.0077 5.7291 6.3661 5.7719 3.1752 3.2228 1.4486 4.5816 1.2414 3.0897 4.4316 3.4535 6.7813 8.6855 3.2115 3.0163 7.0851 4.5944 5.4153 3.1691 5.6222 5.9931 7.1462 4.6477 4.3726 2.8746 4.4401 1.4857 3.8983 5.8040 5.0230 12.1435 2.7697 7.0116 8.8706 5.3033 4.1396 1.6280 1.4888 1.5573 1.6827 4.0650 10.4867 3.3496 1.3555 5.7310 1.5598 2.3906 1.4964 1.3485 1.5082 5.1875 2.4268 1.8321 1.9865 1.9318 1.4090 1.7162 1.6227 1.6569 3.6190 1.1762 5.5785 11.1720 4.0389 1.3857 1.3406 1.4887 2.3328 1.6704 1.6308 1.4963 1.6752 5.4363 9.9802 1.6781 2.9410 1.2137 5.4936 4.0047 2.5779 2.9503 2.7560 1.1552 1.0530 1.2797 1.0682 1.1059 1.6310 1.1080 7.2229 6.3847 6.1973 7.6614 8.1856 1.0382 1.0348 1.0615 1.0618 1.0973 1.0992 1.0984 1.0995 1.1010 1.1010 1.0860 1.0918 1.0993 1.0920 1.0925 1.0930 1.0759 0.0006 0.0021 0.0035 0.0194 0.0232 0.0079 0.0102 0.0134 0.0207 0.0453 0.0627 0.0695 0.0484 0.0619 0.0296 0.1026 0.0301 0.0814 0.1424 0.1718 0.3700 0.5619 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