Gaussian 09 GINC-KIMIK2030 CBGUSER 000002701 EM64L-G09RevD.01 9-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.22899999999976 1 1 AuxInfo=1/0/N:26,25,16,14,20,23,17,13,15,24,12,9,7,8,11,10,22,21,18,6,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4/rA:44OOOON4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s6;s9;s8;s10s11;s7;s8;s12s14;s12;s1s15;s3s11;s9;s2s17s18;s4s19;s20s22;s1s2;s3;s4;s13;s14;s15;s16;s17;s20;s5;s5;s5;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4038.inp" -scrdir="/scratch/" chk=000002701.chk nprocshared=4 mem=4GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002701 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 22 23 24 24 25 25 25 26 26 26 18 24 21 24 19 25 22 26 10 33 34 35 7 8 10 9 14 12 15 11 20 13 13 19 16 17 27 16 28 18 29 30 21 31 21 22 23 32 23 36 37 38 39 40 41 42 43 44 1.3609 1.4422 1.3596 1.4422 1.3689 1.4232 1.3613 1.4267 1.4495 1.0272 1.0287 1.0271 1.426 1.4444 1.4099 1.4453 1.41 1.4266 1.4219 1.4153 1.4204 1.3931 1.3909 1.4063 1.3899 1.4075 1.0894 1.3933 1.087 1.3823 1.0709 1.0886 1.3752 1.0866 1.3669 1.3905 1.3983 1.087 1.3851 1.0845 1.0961 1.0961 1.0958 1.0937 1.0942 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 18 21 19 22 10 10 10 33 33 34 7 7 8 6 6 9 6 6 12 7 7 11 5 5 6 9 9 13 8 8 16 10 10 11 7 7 16 8 8 18 12 12 14 12 12 21 1 1 15 3 3 11 9 9 23 2 2 17 4 4 19 20 20 22 1 1 1 2 2 37 3 3 3 39 39 40 4 4 4 42 42 43 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 24 25 26 33 34 35 34 35 35 8 10 10 9 14 14 12 15 15 11 20 20 6 13 13 13 19 19 16 17 17 11 27 27 16 28 28 18 29 29 14 30 30 21 31 31 15 21 21 11 22 22 23 32 32 17 18 18 19 23 23 22 36 36 2 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 100.9208 100.8974 116.789 117.0601 110.4888 111.6705 110.4895 105.6839 112.664 105.6759 120.7005 117.0349 122.2645 120.6688 117.1586 122.1726 119.133 124.1456 116.7214 119.2868 124.6359 116.0773 126.2275 111.1913 122.5812 119.6054 121.0472 119.3474 119.4949 121.6057 118.8994 120.8229 119.573 119.6041 122.6623 121.3752 115.9625 120.1636 127.9756 111.8608 120.8507 120.8308 118.3185 118.669 121.379 119.952 125.9189 112.4277 121.6534 121.0883 117.8875 121.0242 122.4952 121.1311 116.3737 126.2493 112.5638 121.1869 120.9996 119.5997 119.4006 119.9555 115.8692 124.1753 113.1903 108.6976 108.7005 108.7034 108.7003 108.7663 112.5595 110.0718 107.8762 110.4123 107.9435 107.8076 111.6049 111.6209 107.0905 112.3822 106.8764 106.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 24 24 18 18 18 24 24 21 21 21 25 25 19 19 19 26 26 22 22 22 33 33 34 34 35 35 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 6 6 15 15 6 6 12 12 7 7 20 20 7 7 11 11 5 5 6 6 9 9 19 19 9 9 13 13 8 8 17 17 8 8 16 16 7 7 28 28 8 8 29 29 12 12 31 31 1 1 15 15 3 3 11 11 9 9 32 32 4 4 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 18 18 24 24 24 21 21 24 24 24 19 19 25 25 25 22 22 26 26 26 10 10 10 10 10 10 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 20 20 20 20 13 13 13 13 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 21 2 37 38 17 18 1 37 38 11 22 39 40 41 19 23 42 43 44 6 13 6 13 6 13 9 14 9 14 12 15 12 15 5 13 5 13 11 20 11 20 16 28 16 28 16 17 16 17 18 29 18 29 13 19 13 19 23 32 23 32 11 27 11 27 10 27 10 27 3 22 3 22 14 30 14 30 21 31 21 31 12 30 12 30 1 21 1 21 2 18 2 18 2 17 2 17 4 23 4 23 22 36 22 36 20 36 20 36 179.9377 -0.029 0.0242 -120.8582 120.9048 -179.9585 -0.0083 -0.0105 120.8687 -120.8912 -119.999 59.94 24.1256 -99.5087 143.1065 179.9958 -0.0221 63.3641 -63.3283 -179.9928 62.6628 -117.3134 179.9859 0.0098 -62.7004 117.3235 -179.9934 0.0202 0.0124 -179.974 -0.0322 179.9706 179.9617 -0.0355 -179.9546 0.019 0.0513 -179.9751 -0.0438 179.9669 179.9419 -0.0474 0.0061 179.9853 -179.98 -0.0009 0.0177 -179.9638 -179.9848 0.0337 179.9895 -0.0238 -0.0079 179.9789 0.0443 -179.9805 -179.9655 0.0097 179.9917 -0.009 0.0021 -179.9986 179.9584 -0.033 -0.0188 179.9898 -0.014 179.9774 -179.9896 0.0018 179.9206 -0.0165 -0.1041 179.9587 0.0081 -179.9919 179.9901 -0.0099 -0.0377 179.9733 179.9807 -0.0083 -0.0207 179.9793 179.9991 -0.0009 -179.9778 -0.0139 0.0335 179.9973 179.9614 0.0152 -0.0495 -179.9957 0.0258 179.9788 -179.9426 0.0104 0.054 -179.9281 179.9931 0.0109 -0.0074 -179.9999 179.9932 0.0007 -179.9816 0.0103 0.0008 179.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15065 LenP2D= 47337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.74D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00909 0.01041 0.01336 0.01574 0.01628 0.01678 0.01715 0.01749 0.01762 0.01855 0.01885 0.01931 0.01939 0.01958 0.02014 0.02047 0.02069 0.02079 0.02112 0.02119 0.02137 0.02144 0.02194 0.02194 0.02201 0.02204 0.02226 0.02241 0.02371 0.02389 0.02487 0.02536 0.07298 0.07630 0.07719 0.09764 0.10061 0.10263 0.10768 0.10827 0.11534 0.11815 0.14419 0.15242 0.15932 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16030 0.16037 0.16047 0.16185 0.16211 0.16278 0.22421 0.22482 0.22988 0.23257 0.23884 0.24062 0.24526 0.24615 0.24711 0.24935 0.24971 0.25000 0.25013 0.25019 0.25122 0.27173 0.30458 0.32035 0.33864 0.34094 0.34118 0.34193 0.34206 0.34273 0.34297 0.34339 0.34853 0.34958 0.34990 0.35158 0.35207 0.35274 0.35951 0.36531 0.36879 0.37273 0.37935 0.38244 0.38671 0.38982 0.39606 0.40114 0.40582 0.41196 0.41731 0.42475 0.42789 0.43048 0.43220 0.43287 0.43486 0.43595 0.44713 0.45326 0.45475 0.46452 0.46777 0.47302 0.47522 0.48715 0.49738 0.49862 0.50227 0.54042 0.56066 0.57648 0.82219 RFO step: Lambda=-2.51232899D-07. 1 2 3 0.00171568 0.00000303 0.00000000 0.00000240 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D106 D107 D108 D109 D110 2.65321 2.83050 2.65313 2.81281 2.63355 2.80428 2.63699 2.78265 2.86119 1.96233 1.95975 1.96216 2.74127 2.77826 2.74109 2.76655 2.71320 2.75141 2.74025 2.72234 2.69358 2.61273 2.69803 2.71208 2.70771 2.71814 2.07420 2.60841 2.06132 2.61968 2.05681 2.06913 2.60744 2.06482 2.68279 2.68075 2.64347 2.06194 2.69371 2.06651 2.08160 2.08182 2.08588 2.07660 2.07951 2.08966 2.08930 2.07663 1.84759 1.85273 2.12104 2.06682 1.94689 1.88401 1.94872 1.89507 1.89201 1.89589 2.09754 1.98476 2.20088 2.13269 2.07093 2.07956 2.06178 2.19158 2.02982 2.09044 2.15305 2.03969 2.12317 1.97109 2.18891 2.06305 2.13374 2.08635 2.08929 2.13837 2.05552 2.10651 2.13418 2.04249 2.12516 2.08922 2.06880 2.08625 2.20147 1.99547 2.12166 2.06667 2.09486 2.06379 2.09471 2.12469 2.20889 1.92838 2.14592 1.99990 2.20567 2.07623 2.11292 2.11606 2.05419 2.25339 1.92758 2.10221 2.05071 2.15970 2.07262 2.13039 2.07064 2.08203 1.86848 1.89905 1.89886 1.90588 1.90581 1.98238 1.92922 1.93242 1.81783 1.91839 1.92684 1.93732 1.93994 1.93687 1.82811 1.92596 1.91537 1.91525 -3.13870 0.00372 -0.00575 -2.06342 2.05174 3.13929 -0.00353 0.00568 2.05888 -2.04726 -2.67294 0.52608 0.85873 -1.27138 2.92830 3.11829 -0.00437 1.09304 -1.05730 -3.12288 1.05403 -2.08222 3.13459 -0.00166 -1.06594 2.08099 -3.14024 -0.00220 0.00106 3.13910 0.00221 -3.13995 -3.13904 0.00198 -3.13776 -0.00220 0.00351 3.13907 0.00159 -3.13878 -3.13644 0.00637 0.00096 -3.13818 3.13912 -0.00003 -0.00100 3.14026 3.14110 -0.00081 -3.13977 0.00374 0.00127 -3.13841 -0.00324 3.12801 3.13721 -0.01473 -3.12141 0.01348 0.02137 -3.12692 3.13661 0.00010 0.00059 -3.13591 0.00223 3.13900 -3.12931 0.00745 -3.10475 -0.01600 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0.00040 0.00061 0.00019 0.00003 0.00006 -0.00010 -0.00001 -0.00050 0.00013 -0.00036 0.00020 0.00020 0.00028 0.00027 -0.00036 -0.00035 -0.00020 -0.00020 0.00098 0.00017 0.00082 0.00001 -0.00030 -0.00007 -0.00041 -0.00018 0.00019 0.00004 0.00030 0.00016 0.00016 -0.00008 0.00033 0.00010 -0.00004 -0.00018 -0.00022 -0.00036 -0.00017 0.00007 -0.00002 0.00021 0.00000 -0.00019 0.00012 -0.00007 -0.00047 -0.00115 0.00043 -0.00025 -0.00022 -0.00075 0.00025 -0.00028 -0.00044 0.00008 0.00028 0.00080 2.65325 2.83042 2.65318 2.81299 2.63357 2.80373 2.63688 2.78256 2.86108 1.96231 1.95971 1.96216 2.74113 2.77811 2.74117 2.76652 2.71325 2.75122 2.74039 2.72231 2.69353 2.61260 2.69810 2.71197 2.70774 2.71819 2.07418 2.60838 2.06131 2.61958 2.05678 2.06912 2.60738 2.06481 2.68280 2.68073 2.64339 2.06195 2.69368 2.06649 2.08154 2.08178 2.08596 2.07662 2.07950 2.08967 2.08931 2.07659 1.84763 1.85268 2.12099 2.06680 1.94680 1.88414 1.94868 1.89507 1.89202 1.89586 2.09761 1.98475 2.20082 2.13270 2.07093 2.07955 2.06176 2.19163 2.02979 2.09045 2.15302 2.03971 2.12305 1.97117 2.18896 2.06305 2.13370 2.08638 2.08933 2.13840 2.05546 2.10645 2.13434 2.04239 2.12509 2.08917 2.06892 2.08625 2.20137 1.99556 2.12164 2.06655 2.09499 2.06382 2.09459 2.12478 2.20888 1.92837 2.14594 2.00006 2.20544 2.07626 2.11294 2.11605 2.05417 2.25341 1.92760 2.10218 2.05073 2.15967 2.07263 2.13035 2.07079 2.08191 1.86848 1.89905 1.89888 1.90576 1.90571 1.98258 1.92948 1.93263 1.81806 1.91812 1.92660 1.93716 1.93998 1.93687 1.82815 1.92585 1.91542 1.91525 -3.13855 0.00399 -0.00619 -2.06371 2.05120 3.13923 -0.00381 0.00612 2.05925 -2.04679 -2.66970 0.53020 0.85893 -1.27115 2.92848 3.12041 -0.00154 1.09003 -1.06019 -3.12578 1.05360 -2.08258 3.13419 -0.00199 -1.06631 2.08070 -3.14085 -0.00260 0.00089 3.13915 0.00247 -3.13900 -3.13929 0.00242 -3.13769 -0.00221 0.00406 3.13954 0.00166 -3.13857 -3.13658 0.00638 0.00115 -3.13816 3.13951 0.00020 -0.00092 3.14047 3.14057 -0.00123 -3.14004 0.00368 0.00167 -3.13780 -0.00305 3.12804 3.13726 -0.01483 -3.12143 0.01299 0.02150 -3.12728 3.13681 0.00030 0.00087 -3.13564 0.00188 3.13864 -3.12951 0.00725 -3.10377 -0.01584 0.02719 3.11512 -0.00052 3.14095 3.14127 -0.00045 -0.00009 3.14147 3.14130 -0.00033 0.00042 -3.14105 3.13975 -0.00171 -3.14140 -0.00087 -0.00169 3.13884 3.14101 0.00099 -0.00055 -3.14057 -0.00014 3.14015 -3.14082 -0.00053 -0.00241 3.12055 -3.08341 0.03955 0.00248 3.12634 -3.13218 -0.00832 3.08780 -0.03596 -0.03392 3.12551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.009524 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.160010e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 22 23 24 24 25 25 25 26 26 26 18 24 21 24 19 25 22 26 10 33 34 35 7 8 10 9 14 12 15 11 20 13 13 19 16 17 27 16 28 18 29 30 21 31 21 22 23 32 23 36 37 38 39 40 41 42 43 44 1.404 1.4978 1.404 1.4885 1.3936 1.484 1.3954 1.4725 1.5141 1.0384 1.0371 1.0383 1.4506 1.4702 1.4505 1.464 1.4358 1.456 1.4501 1.4406 1.4254 1.3826 1.4277 1.4352 1.4329 1.4384 1.0976 1.3803 1.0908 1.3863 1.0884 1.0949 1.3798 1.0927 1.4197 1.4186 1.3989 1.0911 1.4254 1.0936 1.1015 1.1017 1.1038 1.0989 1.1004 1.1058 1.1056 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 18 21 19 22 10 10 10 33 33 34 7 7 8 6 6 9 6 6 12 7 7 11 5 5 6 9 9 13 8 8 16 10 10 11 7 7 16 8 8 18 12 12 14 12 12 21 1 1 15 3 3 11 9 9 23 2 2 17 4 4 19 20 20 22 1 1 1 2 2 37 3 3 3 39 39 40 4 4 4 42 42 43 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 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108.7968 109.1987 109.1948 113.5821 110.536 110.7198 104.154 109.9158 110.3998 111.0002 111.1505 110.9746 104.743 110.3494 109.7426 109.736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D106 D107 D108 D109 24 24 18 18 18 24 24 21 21 21 25 25 19 19 19 26 26 22 22 22 33 33 34 34 35 35 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 6 6 15 15 6 6 12 12 7 7 20 20 7 7 11 11 5 5 6 6 9 9 19 19 9 9 13 13 8 8 17 17 8 8 16 16 7 7 28 28 8 8 29 29 12 12 31 31 1 1 15 15 3 3 11 11 9 9 32 32 4 4 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 18 18 24 24 24 21 21 24 24 24 19 19 25 25 25 22 22 26 26 26 10 10 10 10 10 10 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 20 20 20 20 13 13 13 13 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 21 2 37 38 17 18 1 37 38 11 22 39 40 41 19 23 42 43 44 6 13 6 13 6 13 9 14 9 14 12 15 12 15 5 13 5 13 11 20 11 20 16 28 16 28 16 17 16 17 18 29 18 29 13 19 13 19 23 32 23 32 11 27 11 27 10 27 10 27 3 22 3 22 14 30 14 30 21 31 21 31 12 30 12 30 1 21 1 21 2 18 2 18 2 17 2 17 4 23 4 23 22 36 22 36 20 36 20 -179.8342 0.2131 -0.3295 -118.2252 117.556 179.8681 -0.2025 0.3255 117.9651 -117.2996 -153.1484 30.1424 49.2016 -72.8449 167.779 178.6651 -0.2503 62.6263 -60.5786 -178.9276 60.3916 -119.3025 179.5987 -0.0954 -61.0741 119.2318 -179.9226 -0.1258 0.0605 179.8573 0.1268 -179.9056 -179.854 0.1136 -179.7805 -0.1262 0.2014 179.8556 0.0909 -179.839 -179.7049 0.3652 0.055 -179.8046 179.8581 -0.0015 -0.0576 179.9239 179.9719 -0.0467 -179.8954 0.2144 0.0727 -179.8175 -0.1856 179.2219 179.7488 -0.8437 -178.8439 0.7726 1.2244 -179.1592 179.7143 0.0059 0.0339 -179.6745 0.128 179.8512 -179.2961 0.4271 -177.889 -0.917 1.5109 178.4829 -0.0128 179.9669 180.0049 -0.0154 -0.0156 179.9902 179.9662 -0.0279 0.0148 -179.9646 179.8759 -0.1035 -179.9869 -0.0398 -0.0843 179.8629 179.9758 0.0526 -0.0301 -179.9533 -0.0079 179.9285 -179.9626 -0.0262 -0.1113 178.86 -176.6911 2.2802 0.155 179.169 -179.4746 -0.4606 176.9431 -2.0647 -1.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,25,16,14,20,23,17,13,15,24,12,9,7,8,11,10,22,21,18,6,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4/rA:44OOOON4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s6;s9;s8;s10s11;s7;s8;s12s14;s12;s1s15;s3s11;s9;s2s17s18;s4s19;s20s22;s1s2;s3;s4;s13;s14;s15;s16;s17;s20;s5;s5;s5;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407869 0.000000 9.475535 10.625397 0.000000 11.339092 12.042243 2.732223 0.000000 4.733851 6.364587 4.893325 7.144351 0.000000 4.971298 5.610440 5.095466 6.474157 2.550322 0.000000 6.205045 6.454353 4.884873 5.658806 3.800845 1.426050 0.000000 3.717137 4.166085 6.505501 7.902194 3.037978 1.444357 2.494589 0.000000 7.462007 7.878272 3.710895 4.214230 4.241968 2.494987 1.445267 3.819592 0.000000 5.329203 6.475400 4.188208 6.070245 1.449475 1.409861 2.418477 2.499598 2.804100 0.000000 7.657323 8.475441 2.416570 3.682181 3.660214 2.865005 2.468415 4.309356 1.415294 2.420958 0.000000 4.112313 3.685471 7.505570 8.525421 4.462048 2.475382 2.867007 1.426572 4.312254 3.782310 5.158957 0.000000 6.704176 7.849771 2.795143 4.809489 2.345562 2.458421 2.809890 3.785287 2.425407 1.393126 1.390885 4.933610 0.000000 6.376309 6.086405 6.170568 6.547122 4.966778 2.420206 1.410016 2.807105 2.499427 3.694409 3.773264 2.420570 4.219421 0.000000 2.443314 3.570554 7.183263 8.915502 2.816018 2.532453 3.820745 1.421864 5.026870 2.995111 5.239145 2.425066 4.388237 4.226998 0.000000 5.500175 4.845085 7.344263 7.917881 5.235821 2.814521 2.459663 2.432959 3.786313 4.223766 4.927996 1.389880 5.086955 1.393301 3.703099 0.000000 3.560499 2.439433 8.861518 9.932567 5.384043 3.778215 4.273846 2.473973 5.718932 4.971383 6.543742 1.407458 6.218363 3.694672 2.804431 2.409037 0.000000 1.360900 2.267928 8.563462 10.235123 4.110578 3.779207 4.923383 2.430526 6.236747 4.375417 6.574249 2.759009 5.768333 5.021071 1.382264 4.148709 2.388809 0.000000 9.006407 9.881254 1.368917 2.395045 4.752332 4.270960 3.766559 5.715233 2.456388 3.697727 1.406325 6.539895 2.414463 4.954318 6.609244 6.205706 7.933118 7.958593 0.000000 8.735044 8.916561 4.134493 3.651063 5.653820 3.823283 2.537694 5.031476 1.420408 4.221943 2.405825 5.247170 3.689349 3.003466 6.327319 4.396767 6.616174 7.460999 2.765895 0.000000 2.267169 1.359647 9.299178 10.682596 5.213334 4.258165 5.103409 2.814824 6.522191 5.180335 7.122535 2.393548 6.538548 4.813847 2.400484 3.657071 1.375155 1.366949 8.528779 7.583252 0.000000 10.054862 10.692037 2.363909 1.361259 6.036108 5.146487 4.297565 6.563991 2.852994 4.854935 2.434533 7.164266 3.693943 5.212247 7.619536 6.572917 8.571359 8.920109 1.390497 2.409942 9.332554 0.000000 9.933209 10.257580 3.631553 2.373608 6.411799 4.964928 3.816835 6.275761 2.471208 5.062425 2.795266 6.608721 4.185768 4.401369 7.497332 5.794627 7.990759 8.700876 2.396420 1.398307 8.913296 1.385068 0.000000 1.442156 1.442205 10.697884 12.395044 6.080170 5.929945 7.005463 4.541278 8.360816 6.512745 8.736532 4.497052 7.904885 6.904353 3.522306 5.807891 3.515212 2.162293 10.120072 9.535655 2.161021 11.075608 10.811848 0.000000 10.380724 11.569598 1.423187 2.851936 5.790601 6.097929 5.867190 7.486584 4.671680 5.183442 3.476061 8.478141 3.836326 7.108242 8.132212 8.295310 9.825482 9.502952 2.378140 4.931855 10.253965 2.939358 4.238668 11.616704 0.000000 12.393115 12.893289 4.157599 1.426692 8.402222 7.444924 6.439508 8.828768 5.021491 7.231992 4.811051 9.275172 6.056780 7.096516 9.951313 8.489803 10.667137 11.223213 3.673820 4.093118 11.539956 2.378128 2.695247 13.365776 4.168518 0.000000 7.172502 8.565139 2.435931 4.911489 2.487744 3.434525 3.899117 4.649564 3.413184 2.150693 2.149014 5.893950 1.089358 5.308415 5.015943 6.144955 7.118907 6.389635 2.633068 4.553989 7.299550 4.020882 4.802041 8.465073 3.383113 6.270340 0.000000 7.417468 6.952420 6.448454 6.360668 5.938684 3.424463 2.183065 3.892263 2.761362 4.594385 4.165058 3.373065 4.891582 1.087028 5.310461 2.109267 4.518200 6.057619 5.135976 2.709649 5.737285 5.098621 4.054859 7.867340 7.326088 6.697375 5.969638 0.000000 2.581657 4.304313 6.919489 8.918756 2.162523 2.912803 4.323187 2.245564 5.330036 2.848987 5.255157 3.449434 4.179822 4.988624 1.070940 4.655512 3.864052 2.039600 6.544936 6.710062 3.301033 7.687522 7.757131 3.918636 7.832108 10.058838 4.592010 6.073254 0.000000 6.090060 5.006909 8.286412 8.626630 6.311879 3.902485 3.425693 3.429374 4.635797 5.311159 5.875381 2.160522 6.137969 2.136706 4.583709 1.088648 2.644777 4.787927 7.089266 5.005626 4.013773 7.311945 6.389311 6.159688 9.213730 9.060686 7.206185 2.385683 5.591793 0.000000 4.403331 2.726054 9.668528 10.522104 6.437788 4.654676 4.908043 3.463283 6.328436 5.929966 7.296522 2.180463 7.113087 4.051451 3.890886 2.660709 1.086636 3.368883 8.655250 7.052862 2.136342 9.166001 8.449264 4.051448 10.624137 11.144218 8.060659 4.672897 4.948690 2.430076 0.000000 8.931968 8.818077 5.219356 4.490656 6.361783 4.229500 2.815745 5.224905 2.189927 4.912317 3.410461 5.140686 4.601547 2.733717 6.606140 4.064121 6.426039 7.606135 3.851417 1.087049 7.531672 3.368287 2.118350 9.586334 5.977812 4.661120 5.537230 2.072981 7.137592 4.458660 6.701387 0.000000 4.300471 6.010100 5.529066 7.747776 1.027193 2.862801 4.165309 3.058482 4.739685 2.048999 4.265417 4.439814 3.017980 5.212543 2.604442 5.330085 5.223717 3.779948 5.375048 6.141123 4.929538 6.630187 6.953860 5.650561 6.549512 8.986620 3.169534 6.215379 1.879832 6.373223 6.285219 6.788010 0.000000 5.579219 7.341961 4.443375 6.923792 1.028678 3.386884 4.477406 4.045131 4.628780 2.064061 3.748667 5.462587 2.357997 5.751159 3.821579 6.158642 6.411942 5.076935 4.590124 5.985773 6.222053 5.952623 6.542476 6.968730 5.261288 8.259512 2.027476 6.657128 3.069674 7.243775 7.463069 6.811790 1.638473 0.000000 4.299582 6.008901 5.528604 7.748453 1.027129 2.863004 4.165826 3.058322 4.740417 2.048960 4.265785 4.439555 3.018003 5.212897 2.604044 5.330064 5.223048 3.779303 5.375431 6.142137 4.928764 6.630943 6.954884 5.649240 6.255200 8.987570 3.169297 6.215793 1.879748 6.373094 6.284466 6.789157 1.709738 1.638336 0.000000 10.837004 11.001980 4.545301 2.681969 7.474697 5.896792 4.647593 7.139999 3.415639 6.104474 3.877084 7.320676 5.267953 4.988309 8.418487 6.362803 8.665269 9.570187 3.407639 2.110618 9.677802 2.186797 1.084495 11.645465 5.002622 2.393564 5.879357 4.426757 8.743565 6.812118 9.018829 2.354387 7.999857 7.625388 8.001015 0.000000 2.072405 2.072522 11.305996 13.039505 6.652937 6.611549 7.692455 5.247934 9.035050 7.148907 9.386333 5.205240 8.529104 7.591284 4.210293 6.490195 4.204137 2.914621 10.758835 10.210958 2.913511 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4.332541 3.035912 11.072282 10.375411 3.035023 12.000892 11.658470 1.101653 12.898624 14.372307 9.399671 8.735618 4.666870 6.930843 4.820431 10.368397 6.301445 7.800407 6.550142 12.512966 1.843359 0.000000 11.191983 12.277276 2.137691 2.835711 6.483176 6.659142 6.305074 8.082890 5.053430 5.747419 3.931089 8.998837 4.428054 7.478428 8.844451 8.697820 10.398093 10.205417 2.763040 5.201895 10.918114 3.117460 4.397902 12.478555 1.103800 4.050935 4.004826 7.553246 8.584619 9.592801 11.117154 6.214075 7.300575 5.954872 6.944343 5.021433 12.953348 13.154369 0.000000 11.771425 12.861459 2.136256 2.372800 6.974570 7.159956 6.755661 8.616915 5.424671 6.231641 4.282999 9.527546 4.849739 7.922616 9.398787 9.184910 10.947768 10.776033 2.918030 5.468959 11.488833 3.080917 4.494971 13.068524 1.098891 3.566488 4.376589 7.945178 9.132261 10.070744 11.658667 6.493649 7.609081 6.403165 7.644984 5.029009 13.662922 13.628991 1.803413 0.000000 11.044665 12.404122 2.052247 3.877422 6.119122 6.894170 6.838312 8.273445 5.724169 5.719788 4.360087 9.377521 4.404507 8.161345 8.817113 9.290259 10.739698 10.199945 3.344615 6.165077 11.085191 4.119032 5.503008 12.425617 1.100428 5.209750 3.614565 8.404137 8.373542 10.272771 11.565583 7.245647 6.818436 5.373516 6.689141 6.249229 12.939895 13.000668 1.810000 1.812519 0.000000 12.828877 13.175195 4.877654 2.136858 8.889872 7.759588 6.645950 9.118836 5.251239 7.586961 5.168674 9.432508 6.492880 7.145146 10.345483 8.514038 10.821072 11.557002 4.130246 4.235708 11.784914 2.799170 2.894923 13.826238 4.660781 1.105803 6.744284 6.595564 10.521105 9.033059 11.178330 4.700273 9.547991 8.774509 9.424892 2.352163 14.412539 14.492574 4.305807 4.254100 5.736011 0.000000 12.718497 13.057149 4.851609 2.134526 8.809623 7.668398 6.558347 9.017587 5.180887 7.507905 5.114028 9.325402 6.431034 7.050227 10.242972 8.410306 10.708135 11.447557 4.104843 4.179940 11.670619 2.782133 2.868027 13.709297 4.882023 1.105610 6.694298 6.505806 10.424509 8.927593 11.063799 4.643840 9.301718 8.704052 9.501727 2.350125 14.410319 14.258455 4.937579 4.253331 5.923175 1.815342 0.000000 13.613666 14.169491 4.778618 2.049267 9.327738 8.572070 7.610869 9.998127 6.156117 8.165507 5.745597 10.475026 6.925743 8.294060 11.124883 9.673342 11.895218 12.404588 4.454505 5.353736 12.767106 3.328980 3.958526 14.708064 4.257355 1.098906 6.942418 7.852337 11.169870 10.279938 12.339060 5.982413 9.927589 9.047176 9.978250 3.638814 15.347085 15.301308 4.182685 3.479259 5.216838 1.803151 1.802920 0.000000 0.6016890 0.0889137 0.0777196 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14896 LenP2D= 46604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.71D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 275 276 276 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.58070970996 -1164.64147008120 -0.060760371240 -1164.80063425715 -0.159164175946 -1164.37478159743 0.425852659722 -1164.84880139431 -0.474019796879 -1164.88806889011 -0.039267495801 -1164.89001124637 -0.001942356266 -1164.89019016261 -0.000178916242 -1164.89019544964 -0.000005287025 -1164.89020149111 -0.000006041472 -1164.89020109609 0.000000395024 -1164.89019843507 0.000002661016 -1164.89030128961 -0.000102854538 -1164.89032222769 -0.000020938087 -1164.89032220499 0.000000022710 -1164.89032223666 -0.000000031680 -1164.89032223722 -0.000000000553 -1164.89032223746 -0.000000000246 -1164.89032223744 0.000000000022 -1164.89032223746 -0.000000000016 -1164.89032224 20 1.161555650950e+03 -7.131940173574e+03 2.587542819062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 536870912 MDV= 536690427 LenX= 536690427 LenY= 536602370 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25965104e-01 2.21263072e+00 -4.24816780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001967880 0.013990140 0.000683742 -0.013756910 -0.003968343 -0.000387989 -0.025052433 0.016971632 0.020329934 0.009000995 0.031608475 0.002217030 -0.011307722 0.020940820 0.000775090 -0.019673420 0.000169874 -0.000060105 0.004377708 0.004426476 0.000509872 0.003042958 0.007539769 0.000447566 0.002431638 -0.017501233 0.000084756 0.056347591 -0.000410330 0.000574715 0.013070436 0.000439656 0.001772418 -0.011271818 0.006798299 0.000119603 -0.026525545 0.015631724 0.000006405 -0.012656169 -0.022698090 -0.001285874 -0.012700733 0.004452662 0.000017462 0.035464698 -0.020214634 -0.000515976 -0.014408398 -0.004702526 -0.000409296 0.054157904 0.019078488 0.001760893 0.016695747 -0.001220105 -0.000247689 -0.003782124 -0.008256467 -0.000503686 0.020923558 -0.055884442 -0.002571135 0.006940009 -0.012362696 -0.000173317 -0.033556714 -0.027593601 -0.002359768 -0.077881909 0.025630994 0.000119542 0.021160819 0.015979372 -0.016859848 0.024031088 -0.007635619 0.000148374 0.006925476 0.003680630 0.000781119 0.006115394 -0.000893139 0.000067907 0.002969621 0.009041830 0.000528520 -0.003597496 -0.002614244 -0.000188243 0.000148222 -0.004580308 -0.000218370 -0.004259901 -0.003246195 -0.000173746 -0.012759600 0.002190136 0.002654711 0.011608473 0.001205625 0.000368629 -0.012848363 0.002462831 -0.002673110 0.005722915 -0.000563920 0.000343176 -0.001396460 0.001091022 -0.005668687 -0.001582998 0.000536655 0.005724512 0.000073234 -0.005042078 -0.004624987 0.005961379 -0.003360416 -0.000936879 -0.002676110 0.006781767 0.000217825 -0.002962166 -0.006650196 -0.004020050 -0.003026606 -0.006626976 0.003170150 0.002481612 0.005376682 0.000454805 0.077881909 0.015139827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.93677628628 -1164.93679556564 -0.000019279356 -1164.93679477178 0.000000793855 -1164.93679577270 -0.000001000921 -1164.93679578247 -0.000000009769 -1164.93679579257 -0.000000010096 -1164.93679579308 -0.000000000513 -1164.93679579308 -0.000000000002 -1164.93679579309 -0.000000000001 -1164.93679579 9 1.159423610694e+03 -7.038889571986e+03 2.542797017141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 536870912 MDV= 536690427 LenX= 536690427 LenY= 536602370 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V -18.920661 -18.915176 -18.892892 -18.889491 -14.278640 -10.116540 -10.096540 -10.085767 -10.079565 -10.071362 -10.071035 -10.053351 -10.050182 -10.040301 -10.039577 -10.038578 -10.036401 -10.032453 -10.030952 -10.030493 -10.029610 -10.019694 -10.014163 -10.012297 -10.009265 -10.008384 -1.137628 -1.086652 -1.075169 -1.056063 -1.055311 -0.924672 -0.904175 -0.870186 -0.855996 -0.823902 -0.815844 -0.795127 -0.784105 -0.771881 -0.748185 -0.732156 -0.715075 -0.714795 -0.695183 -0.693087 -0.686718 -0.681513 -0.654570 -0.641342 -0.627869 -0.603216 -0.592170 -0.588852 -0.574002 -0.562131 -0.554302 -0.552631 -0.542385 -0.535294 -0.517987 -0.512024 -0.511630 -0.504645 -0.502451 -0.493486 -0.492294 -0.488243 -0.481816 -0.475400 -0.467195 -0.463009 -0.458096 -0.443871 -0.437374 -0.429359 -0.426237 -0.422519 -0.420842 -0.412231 -0.408839 -0.396650 -0.391876 -0.381613 -0.363485 -0.361204 -0.352112 -0.324299 -0.307107 -0.293561 -0.275237 -0.193629 -0.174379 -0.157747 -0.143936 -0.136207 -0.112803 -0.102299 -0.094874 -0.076713 -0.070101 -0.065054 -0.058470 -0.052317 -0.045687 -0.035921 -0.025752 -0.008232 0.001347 0.003826 0.009128 0.013054 0.019393 0.030087 0.032400 0.039342 0.051227 0.053566 0.056318 0.063991 0.072594 0.078101 0.081371 0.084241 0.087944 0.088936 0.094874 0.098310 0.103174 0.113221 0.114619 0.117970 0.127414 0.132226 0.134183 0.134468 0.143007 0.149108 0.152880 0.154536 0.163333 0.169153 0.172713 0.176219 0.181701 0.183843 0.187998 0.189984 0.205729 0.207339 0.210193 0.212903 0.219391 0.219672 0.223789 0.228912 0.236951 0.240260 0.243056 0.247505 0.250828 0.254045 0.256524 0.257386 0.262015 0.266564 0.275227 0.277895 0.285376 0.287000 0.299087 0.304777 0.305470 0.312244 0.317478 0.328396 0.330556 0.331628 0.340443 0.345726 0.348269 0.365376 0.376777 0.380257 0.388109 0.392168 0.397448 0.400463 0.405291 0.423907 0.431119 0.450826 0.462310 0.470946 0.477524 0.487885 0.493272 0.506802 0.514635 0.524823 0.534417 0.542637 0.546664 0.558738 0.570730 0.598963 0.607296 0.618834 0.639546 0.647846 0.652930 0.661879 0.680686 0.701232 0.706976 0.711682 0.713923 0.720505 0.727089 0.748039 0.760670 0.764111 0.773982 0.785537 0.793865 0.794573 0.810013 0.832001 0.838906 0.857208 0.864674 0.885914 0.895616 0.895899 0.910207 0.914810 0.925084 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S 1.13241 0.85924 0.95460 0.91020 0.94690 1.13867 1.32038 0.16268 0.36510 0.46673 1.13242 0.85922 0.95642 0.90905 1.01820 1.06344 1.32396 0.24201 0.27068 0.46177 1.13227 0.85947 0.93765 0.89869 1.12255 1.05313 1.26503 0.29952 0.27631 0.45374 1.13230 0.85938 0.94197 0.90549 0.97983 1.14899 1.30616 0.18836 0.33437 0.47821 1.15920 0.83110 0.83378 0.85355 1.06225 1.03821 1.04942 0.33366 0.29650 0.31354 1.17428 0.81379 0.73937 0.52089 0.90869 0.88523 0.82115 -0.17398 -0.07087 0.22561 1.17434 0.81374 0.74961 0.49242 0.91031 0.91638 0.77124 -0.17633 -0.16623 0.21928 1.17432 0.81381 0.74128 0.51089 0.89231 0.90629 0.80075 -0.17829 -0.24699 0.21960 1.17431 0.81373 0.74830 0.48856 0.91000 0.91571 0.78738 -0.10614 -0.18680 0.21194 1.17435 0.81379 0.74548 0.44224 0.89651 0.76286 0.90799 -0.10069 -0.22572 0.25010 1.17427 0.81375 0.74759 0.48472 0.90712 0.91622 0.81166 -0.13156 -0.16749 0.22564 1.17433 0.81382 0.75123 0.47099 0.91750 0.91072 0.78165 -0.12051 -0.37669 0.21061 1.17431 0.81390 0.74620 0.60377 0.91486 0.95416 0.76764 0.22632 0.31808 0.23909 1.17432 0.81394 0.74710 0.57933 0.94486 0.92520 0.76429 0.14799 0.10581 0.23442 1.17422 0.81404 0.73692 0.52372 0.89924 0.91616 0.84704 0.09871 0.14273 0.30325 1.17436 0.81389 0.75124 0.59353 0.93635 0.93799 0.74502 0.20358 0.13815 0.23126 1.17428 0.81399 0.74367 0.60129 0.90312 0.94959 0.79176 0.15827 0.20573 0.23641 1.17437 0.81382 0.77219 0.34185 0.88395 0.84509 0.83472 -0.00684 0.05295 0.19145 1.17435 0.81380 0.76228 0.36003 0.92720 0.78461 0.84114 0.03681 0.05996 0.20812 1.17431 0.81397 0.74599 0.56971 0.91500 0.94121 0.77550 0.08368 0.13121 0.23518 1.17436 0.81385 0.77140 0.33115 0.76956 0.95938 0.84199 -0.03060 -0.00962 0.19723 1.17439 0.81391 0.76782 0.33575 0.76795 0.94764 0.83452 -0.04954 -0.02408 0.21531 1.17433 0.81399 0.74801 0.55900 0.93796 0.91647 0.77629 0.08649 0.08382 0.26317 1.17464 0.81395 0.78097 0.63048 0.80310 0.64002 1.04323 0.04940 0.04648 0.21829 1.17439 0.81427 0.75323 0.68639 0.74751 0.94062 0.93208 0.08953 0.17482 0.17841 1.17436 0.81428 0.74974 0.69654 0.85458 0.80401 0.97338 0.16076 0.12014 0.18237 0.50658 0.21670 0.51806 0.24419 0.52615 0.30563 0.51437 0.22339 0.50858 0.20696 0.51795 0.24855 0.47410 0.10782 0.47427 0.10461 0.47442 0.10850 0.51315 0.22895 0.51163 0.22666 0.51164 0.22680 0.51177 0.25793 0.50996 0.22486 0.51322 0.25443 0.51083 0.25558 0.51062 0.25270 0.51099 0.22978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256927 -0.237182 -0.298360 -0.275049 -0.771204 0.155829 0.295236 0.366029 0.243016 0.333080 0.218086 0.466358 -0.758322 -0.437259 -0.456037 -0.525371 -0.578099 0.096452 0.031696 -0.385764 0.181296 0.216334 -0.359534 -0.200577 -0.491256 -0.530139 0.276722 0.237746 0.168218 0.262241 0.284460 0.233493 0.418074 0.421128 0.417082 0.257897 0.261705 0.261569 0.230304 0.265180 0.232341 0.233591 0.236681 0.259237 1.00000 2.16258035e-01 2.41440097e+00 -3.03388681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5497 6.1368 -0.7711 6.2094 -49.0487 -96.1159 -151.2776 -17.6676 -5.0864 -2.0994 49.7654 2.6981 -52.4636 -17.6676 -5.0864 -2.0994 83.7805 60.5221 17.4328 24.6342 -1.8290 -11.0748 -12.1153 11.9827 -0.9410 -12.9300 -9000.8322 -1710.3085 -196.3522 -774.3676 -6.0248 47.1550 11.0676 116.8897 22.5732 -2378.2287 -2361.3092 -419.8096 -49.9394 10.6270 -22.8789 0 -1164.9367958 6.93E-9 3.504E-5 36.9993635,2.0060063,-39.0053697,-13.135415,-3.781601,-1.5608685 C01 [X(C21H18N1O4)] 0.1065737 2.2918681 -0.2310222 @ 0.000017273 0.000009023 -0.000010299 0.000030855 -0.000067924 -0.000013630 0.000021489 0.000015964 0.000041756 -0.000039939 0.000002777 0.000129342 -0.000035231 0.000064069 0.000005388 -0.000060077 -0.000068369 0.000035300 -0.000011642 0.000052022 0.000001337 0.000080937 -0.000087462 0.000027718 0.000021652 0.000024372 0.000022018 0.000078296 -0.000058712 -0.000013495 0.000038593 -0.000064622 -0.000016032 0.000063904 0.000088773 -0.000013588 -0.000081971 0.000076090 -0.000001548 -0.000005643 -0.000012675 0.000001459 -0.000085049 0.000042345 -0.000005797 -0.000009659 -0.000006842 0.000000355 -0.000049498 0.000017618 0.000002563 0.000016081 -0.000035765 0.000003070 -0.000031093 -0.000024084 -0.000058195 0.000005672 0.000022261 -0.000015888 -0.000003901 0.000041321 0.000004146 -0.000017682 -0.000017078 -0.000080015 -0.000001829 0.000022082 0.000018699 -0.000059308 0.000082394 0.000006514 -0.000035631 0.000003441 -0.000007066 0.000049385 -0.000071475 -0.000046593 0.000009031 -0.000021087 0.000001824 0.000003144 0.000009364 -0.000004022 0.000006832 -0.000017840 -0.000014937 -0.000010975 0.000014427 0.000001693 0.000016412 0.000006900 0.000000142 0.000005316 0.000000172 0.000007481 0.000028954 -0.000019391 -0.000013611 -0.000022252 -0.000012850 0.000001972 0.000027853 -0.000008326 0.000000146 -0.000000552 0.000012416 0.000009888 0.000031944 -0.000012852 0.000008301 0.000033356 -0.000012543 -0.000004570 0.000010036 0.000014067 0.000004021 -0.000005113 -0.000000793 -0.000020262 0.000002146 -0.000017114 -0.000000948 -0.000017530 0.000002488 0.000015151 0.000004138 0.000016553 0.000001157 -0.000018725 -0.000003136 -0.000010944 330.22899999999976 AuxInfo=1/0/N:26,25,16,14,20,23,17,13,15,24,12,9,7,8,11,10,22,21,18,6,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4/rA:44OOOON4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s6;s9;s8;s10s11;s7;s8;s12s14;s12;s1s15;s3s11;s9;s2s17s18;s4s19;s20s22;s1s2;s3;s4;s13;s14;s15;s16;s17;s20;s5;s5;s5;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000002701 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H18NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 1 1 AuxInfo=1/0/N:26,25,16,14,20,23,17,13,15,24,12,9,7,8,11,10,22,21,18,6,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4/rA:44OOOON4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s6;s9;s8;s10s11;s7;s8;s12s14;s12;s1s15;s3s11;s9;s2s17s18;s4s19;s20s22;s1s2;s3;s4;s13;s14;s15;s16;s17;s20;s5;s5;s5;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31993.inp" -scrdir="/scratch/" chk=000002701-Freq.chk nprocshared=4 mem=4GB #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 000002701 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000036 0.042109 0.007839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.434115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.7321874108 296 696 296 91 91 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,25,16,14,20,23,17,13,15,24,12,9,7,8,11,10,22,21,18,6,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4/rA:44OOOON4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s6;s9;s8;s10s11;s7;s8;s12s14;s12;s1s15;s3s11;s9;s2s17s18;s4s19;s20s22;s1s2;s3;s4;s13;s14;s15;s16;s17;s20;s5;s5;s5;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401443 0.000000 9.636809 10.761178 0.000000 11.604479 12.262631 2.891708 0.000000 4.949793 6.568322 4.871189 7.283405 0.000000 5.082011 5.730437 5.099345 6.597152 2.588658 0.000000 6.315629 6.566162 4.888292 5.747245 3.853423 1.450617 0.000000 3.786498 4.260412 6.537176 8.044981 3.112859 1.470189 2.531807 0.000000 7.621740 8.017480 3.731698 4.285014 4.323954 2.551574 1.463993 3.888228 0.000000 5.569610 6.701428 4.101171 6.124170 1.514076 1.450520 2.429211 2.603555 2.815494 0.000000 7.891735 8.681164 2.380374 3.717224 3.764701 2.952315 2.512602 4.422134 1.440602 2.442385 0.000000 4.172628 3.772666 7.534119 8.632548 4.563195 2.509955 2.886094 1.455981 4.349078 3.885868 5.247650 0.000000 6.939840 8.061382 2.719206 4.878184 2.415685 2.517923 2.842378 3.883231 2.461283 1.382597 1.427734 5.025593 0.000000 6.490552 6.203034 6.186349 6.604655 5.064471 2.482588 1.435762 2.878253 2.500475 3.756296 3.815587 2.455362 4.278023 0.000000 2.492343 3.638935 7.269174 9.121009 2.945643 2.596981 3.896321 1.450078 5.145786 3.168333 5.413641 2.468507 4.550885 4.324407 0.000000 5.602338 4.967183 7.348371 7.966964 5.339899 2.859723 2.460306 2.498140 3.779072 4.303209 4.971702 1.432861 5.150260 1.380309 3.789792 0.000000 3.617638 2.513765 8.931836 10.067398 5.543803 3.851942 4.322366 2.537815 5.783861 5.132930 6.672523 1.438375 6.361239 3.739059 2.873055 2.458195 0.000000 1.404016 2.319247 8.649289 10.422789 4.261423 3.834244 4.978316 2.450769 6.332489 4.549014 6.736321 2.780292 5.930657 5.088825 1.386275 4.212885 2.429943 0.000000 9.278101 10.116188 1.393616 2.405739 4.881904 4.386820 3.844165 5.856856 2.518298 3.743378 1.435173 6.654739 2.473572 5.018389 6.815291 6.269363 8.086337 8.153442 0.000000 8.858354 9.003303 4.238567 3.763130 5.745058 3.869341 2.543628 5.075424 1.425382 4.239592 2.441911 5.239101 3.743594 2.947869 6.422096 4.327906 6.621610 7.520260 2.851299 0.000000 2.319919 1.403978 9.400343 10.858985 5.401888 4.341148 5.166275 2.874137 6.614948 5.376186 7.287708 2.418950 6.716968 4.872113 2.465404 3.712021 1.379798 1.419670 8.722692 7.621199 0.000000 10.293421 10.882713 2.509893 1.395435 6.172037 5.247856 4.354232 6.681828 2.891016 4.900352 2.458390 7.239726 3.761912 5.231214 7.802668 6.585855 8.674269 9.081434 1.418594 2.470977 9.478760 0.000000 10.077594 10.354584 3.770180 2.487743 6.504835 5.010097 3.817903 6.324685 2.458879 5.069208 2.799620 6.605101 4.227312 4.346382 7.604508 5.726499 8.002371 8.774827 2.447389 1.398865 8.963294 1.425450 0.000000 1.497837 1.488476 10.937172 12.734505 6.371728 6.140422 7.212922 4.720401 8.606681 6.838454 9.052287 4.667809 8.220806 7.114974 3.672790 6.014123 3.671464 2.316068 10.469110 9.736420 2.312903 11.387362 11.028864 0.000000 10.978277 12.146800 1.483962 2.799310 6.147179 6.494894 6.226238 7.930718 4.986308 5.483088 3.728726 8.914470 4.111786 7.470493 8.640536 8.676573 10.316329 10.022045 2.511392 5.247590 10.789504 3.077558 4.474745 12.298982 0.000000 12.719616 13.178367 4.363729 1.472517 8.611241 7.649065 6.614304 9.049216 5.174779 7.362132 4.921344 9.457447 6.196700 7.233263 10.227781 8.612877 10.868413 11.477088 3.753420 4.287885 11.778938 2.464029 2.890109 13.768209 4.153977 0.000000 7.476914 8.830123 2.294689 4.937768 2.600964 3.513553 3.939887 4.779195 3.442183 2.176524 2.160405 6.016858 1.097619 5.375434 5.225597 6.228498 7.302541 6.609395 2.647946 4.600169 7.531809 4.060510 4.830516 8.841000 3.560678 6.359004 0.000000 7.543449 7.094278 6.419081 6.344656 6.013304 3.474092 2.191654 3.968862 2.709677 4.619683 4.144414 3.432002 4.902380 1.090803 5.414017 2.129207 4.587357 6.139516 5.128334 2.583148 5.814234 5.038564 3.924416 8.095422 7.603479 6.763463 5.978934 0.000000 2.674510 4.399029 7.000869 9.132845 2.281995 2.964060 4.394995 2.269092 5.451629 3.012207 5.431326 3.501775 4.339937 5.087445 1.088419 4.745227 3.953595 2.085609 6.755389 6.818620 3.400250 7.883278 7.880946 4.091147 8.327738 10.341314 4.808326 6.172481 0.000000 6.147808 5.082166 8.311658 8.689174 6.417680 3.954652 3.450687 3.481398 4.648825 5.397572 5.932962 2.178284 6.212669 2.148651 4.645878 1.094937 2.642266 4.817551 7.166126 4.953483 4.016663 7.335879 6.333765 6.313044 9.609039 9.197045 7.298306 2.449286 5.663700 0.000000 4.484095 2.844690 9.703846 10.598597 6.588226 4.708746 4.923037 3.519323 6.347292 6.066205 7.381571 2.198935 7.224364 4.051055 3.965641 2.672099 1.092656 3.433104 8.759758 6.998803 2.164206 9.209337 8.397066 4.231707 11.073308 11.282646 8.211707 4.700954 5.045974 2.385673 0.000000 8.996774 8.848244 5.329546 4.622240 6.434551 4.254656 2.811376 5.235785 2.198990 4.922719 3.449801 5.091667 4.650834 2.645316 6.658402 3.952748 6.377217 7.614348 3.941175 1.091133 7.510604 3.437547 2.136875 9.727319 6.311220 4.886360 5.582225 1.915281 7.206203 4.363811 6.589648 0.000000 4.473707 6.172985 5.533421 7.900792 1.038418 2.887295 4.214568 3.099830 4.830422 2.127362 4.389987 4.513635 3.111839 5.301790 2.685661 5.419017 5.352014 3.889971 5.529237 6.239221 5.082066 6.782980 7.058451 5.896335 6.862083 9.203944 3.314734 6.289582 1.949057 6.459882 6.410577 6.862733 0.000000 5.835585 7.568704 4.385666 7.031150 1.037054 3.415709 4.509769 4.121286 4.683655 2.082186 3.817277 5.560948 2.389657 5.827488 3.966022 6.247499 6.576819 5.252749 4.684254 6.058094 6.428426 6.062410 6.616837 7.292028 5.549785 8.430131 2.112104 6.701093 3.214882 7.337040 7.615312 6.869543 1.685238 0.000000 4.476931 6.181079 5.552289 7.932242 1.038330 2.893080 4.220661 3.107206 4.835154 2.128554 4.393210 4.523128 3.112373 5.310323 2.690065 5.428927 5.361926 3.895914 5.536246 6.243366 5.090713 6.798638 7.067468 5.903143 6.740953 9.244268 3.314570 6.298751 1.944984 6.470664 6.421150 6.864092 1.684420 1.685663 0.000000 11.000825 11.123323 4.676421 2.743629 7.585220 5.974521 4.690254 7.221490 3.438418 6.134390 3.893116 7.351415 5.320768 4.974599 8.551421 6.330884 8.703994 9.668216 3.437005 2.149194 9.750562 2.180153 1.093550 11.883615 5.173529 2.544383 5.908105 4.344077 8.889586 6.793151 8.991438 2.430150 8.122204 7.710310 8.133035 0.000000 2.126197 2.123038 11.529078 13.364524 6.924531 6.794207 7.871867 5.398526 9.253830 7.449919 9.677594 5.349783 8.822261 7.774363 4.333750 6.670927 4.338212 3.040711 11.085923 10.383970 3.039724 12.019532 11.671577 1.101533 12.840627 14.409603 9.410792 8.744254 4.671204 6.937890 4.825235 10.373498 6.552530 7.811841 6.318398 12.527219 0.000000 2.126151 2.123078 11.507798 13.334340 6.914581 6.785841 7.863503 5.391145 9.244551 7.440936 9.667165 5.342732 8.812269 7.766273 4.327757 6.663472 4.332541 3.035912 11.072283 10.375410 3.035023 12.000892 11.658470 1.101653 12.898625 14.372307 9.399672 8.735618 4.666870 6.930842 4.820430 10.368397 6.301445 7.800407 6.550142 12.512966 1.843359 0.000000 11.191983 12.277275 2.137690 2.835710 6.483175 6.659142 6.305074 8.082890 5.053429 5.747419 3.931088 8.998837 4.428054 7.478427 8.844451 8.697820 10.398093 10.205417 2.763039 5.201894 10.918113 3.117460 4.397902 12.478554 1.103800 4.050934 4.004826 7.553246 8.584619 9.592800 11.117154 6.214074 7.300575 5.954872 6.944342 5.021433 12.953348 13.154369 0.000000 11.771425 12.861460 2.136256 2.372800 6.974570 7.159957 6.755661 8.616915 5.424671 6.231642 4.282999 9.527547 4.849739 7.922616 9.398788 9.184910 10.947768 10.776034 2.918030 5.468959 11.488833 3.080918 4.494971 13.068524 1.098891 3.566487 4.376589 7.945179 9.132261 10.070745 11.658667 6.493649 7.609081 6.403165 7.644984 5.029010 13.662923 13.628991 1.803412 0.000000 11.044665 12.404122 2.052247 3.877421 6.119122 6.894170 6.838312 8.273446 5.724169 5.719789 4.360087 9.377521 4.404508 8.161345 8.817113 9.290259 10.739698 10.199945 3.344615 6.165077 11.085191 4.119032 5.503009 12.425617 1.100428 5.209749 3.614565 8.404137 8.373542 10.272771 11.565583 7.245647 6.818436 5.373516 6.689141 6.249229 12.939895 13.000668 1.810000 1.812519 0.000000 12.828876 13.175194 4.877654 2.136858 8.889871 7.759588 6.645950 9.118836 5.251238 7.586961 5.168673 9.432507 6.492880 7.145145 10.345483 8.514038 10.821072 11.557002 4.130246 4.235708 11.784914 2.799170 2.894923 13.826237 4.660782 1.105803 6.744284 6.595563 10.521105 9.033058 11.178329 4.700273 9.547991 8.774509 9.424892 2.352163 14.412538 14.492574 4.305807 4.254101 5.736012 0.000000 12.718496 13.057149 4.851609 2.134526 8.809623 7.668399 6.558347 9.017588 5.180887 7.507906 5.114028 9.325402 6.431034 7.050227 10.242972 8.410307 10.708135 11.447557 4.104843 4.179940 11.670619 2.782133 2.868027 13.709297 4.882023 1.105610 6.694298 6.505806 10.424510 8.927593 11.063799 4.643840 9.301718 8.704052 9.501726 2.350125 14.410319 14.258455 4.937578 4.253331 5.923175 1.815342 0.000000 13.613665 14.169491 4.778618 2.049267 9.327737 8.572070 7.610869 9.998127 6.156117 8.165507 5.745597 10.475026 6.925742 8.294059 11.124883 9.673342 11.895218 12.404588 4.454505 5.353736 12.767105 3.328980 3.958526 14.708064 4.257355 1.098906 6.942418 7.852336 11.169870 10.279937 12.339059 5.982413 9.927589 9.047176 9.978249 3.638814 15.347085 15.301308 4.182684 3.479258 5.216837 1.803152 1.802919 0.000000 C21H18NO4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,25,16,14,20,23,17,13,15,24,12,9,7,8,11,10,22,21,18,6,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4/rA:44OOOON4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s6;s9;s8;s10s11;s7;s8;s12s14;s12;s1s15;s3s11;s9;s2s17s18;s4s19;s20s22;s1s2;s3;s4;s13;s14;s15;s16;s17;s20;s5;s5;s5;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6016890 0.0889137 0.0777196 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= 18528 NPrTT= 95866 LenC2= 14896 LenP2D= 46604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.71D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 276 276 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.64820764275 -1164.74720352881 -0.098995886062 -1164.84700529852 -0.099801769716 -1164.19328188716 0.653723411369 -1164.86340001201 -0.670118124851 -1164.93528962632 -0.071889614318 -1164.93653327999 -0.001243653662 -1164.93664968053 -0.000116400539 -1164.93667600093 -0.000026320402 -1164.93667998270 -0.000003981773 -1164.93677988922 -0.000099906516 -1164.93679492640 -0.000015037185 -1164.93679379704 0.000001129363 -1164.93679507665 -0.000001279614 -1164.93679508629 -0.000000009637 -1164.93679508642 -0.000000000130 -1164.93679508656 -0.000000000137 -1164.93679508663 -0.000000000070 -1164.93679508656 0.000000000066 -1164.93679509 19 1.159423603628e+03 -7.038889633292e+03 2.542797047166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 536870912 MDV= 536689939 LenX= 536689939 LenY= 536601882 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 536870172 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.96D+03 2.65D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.74D+02 2.46D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.01D+00 1.37D-01. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.38D-03 4.21D-03. 103 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.46D-07 4.15D-05. 20 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.74D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 8.23D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 653 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 551.084 10.882 260.028 -0.010 -1.895 108.962 1064.411 26.766 605.988 3.060 -11.979 172.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6745.800S 2017-04-10T00:42:34.000+02:00 -18.92066 -18.91518 -18.89289 -18.88949 -14.27864 -10.11654 -10.09654 -10.08577 -10.07956 -10.07136 -10.07103 -10.05335 -10.05018 -10.04030 -10.03958 -10.03858 -10.03640 -10.03245 -10.03095 -10.03049 -10.02961 -10.01969 -10.01416 -10.01230 -10.00926 -10.00838 -1.13763 -1.08665 -1.07517 -1.05606 -1.05531 -0.92467 -0.90418 -0.87019 -0.85600 -0.82390 -0.81584 -0.79513 -0.78411 -0.77188 -0.74819 -0.73216 -0.71507 -0.71480 -0.69518 -0.69309 -0.68672 -0.68151 -0.65457 -0.64134 -0.62787 -0.60322 -0.59217 -0.58885 -0.57400 -0.56213 -0.55430 -0.55263 -0.54239 -0.53529 -0.51799 -0.51202 -0.51163 -0.50464 -0.50245 -0.49349 -0.49229 -0.48824 -0.48182 -0.47540 -0.46719 -0.46301 -0.45810 -0.44387 -0.43737 -0.42936 -0.42624 -0.42252 -0.42084 -0.41223 -0.40884 -0.39665 -0.39188 -0.38161 -0.36349 -0.36120 -0.35211 -0.32430 -0.30711 -0.29356 -0.27524 -0.19363 -0.17438 -0.15775 -0.14394 -0.13621 -0.11280 -0.10230 -0.09487 -0.07671 -0.07010 -0.06505 -0.05847 -0.05232 -0.04569 -0.03592 -0.02575 -0.00823 0.00135 0.00383 0.00913 0.01305 0.01939 0.03009 0.03240 0.03934 0.05123 0.05357 0.05632 0.06399 0.07259 0.07810 0.08137 0.08424 0.08794 0.08894 0.09487 0.09831 0.10318 0.11322 0.11462 0.11797 0.12741 0.13224 0.13418 0.13447 0.14300 0.14911 0.15288 0.15454 0.16333 0.16915 0.17271 0.17622 0.18170 0.18384 0.18800 0.18999 0.20573 0.20734 0.21019 0.21290 0.21939 0.21968 0.22379 0.22891 0.23695 0.24027 0.24306 0.24751 0.25083 0.25405 0.25652 0.25739 0.26201 0.26657 0.27522 0.27790 0.28538 0.28700 0.29909 0.30478 0.30547 0.31225 0.31748 0.32839 0.33055 0.33163 0.34044 0.34572 0.34826 0.36537 0.37678 0.38025 0.38811 0.39216 0.39745 0.40047 0.40528 0.42391 0.43112 0.45082 0.46231 0.47094 0.47752 0.48788 0.49326 0.50680 0.51463 0.52482 0.53441 0.54263 0.54666 0.55874 0.57073 0.59896 0.60730 0.61883 0.63954 0.64785 0.65293 0.66188 0.68069 0.70123 0.70698 0.71168 0.71393 0.72050 0.72709 0.74804 0.76067 0.76411 0.77399 0.78554 0.79386 0.79457 0.81001 0.83200 0.83891 0.85721 0.86468 0.88592 0.89562 0.89590 0.91021 0.91481 0.92509 0.94518 0.95391 0.96544 0.97397 0.98336 0.99072 1.00246 1.00900 1.02431 1.03547 1.04002 1.05627 1.07006 1.07728 1.08301 1.10332 1.13019 1.14806 1.15639 1.17750 1.19756 1.21601 1.25581 1.26693 1.27846 1.32003 1.32990 1.42523 1.43937 1.65801 1.66319 1.67472 1.72163 22.11740 22.30020 22.35866 22.37349 22.41193 22.42876 22.43326 22.45029 22.47500 22.49867 22.50929 22.54479 22.57921 22.61070 22.62887 22.63920 22.64899 22.66628 22.68243 22.69051 22.71179 31.23595 41.42707 41.44369 41.45604 41.47243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256929 -0.237184 -0.298360 -0.275039 -0.771208 0.155843 0.295242 0.366025 0.243035 0.333094 0.218081 0.466344 -0.758354 -0.437265 -0.456020 -0.525365 -0.578086 0.096447 0.031701 -0.385766 0.181287 0.216337 -0.359550 -0.200573 -0.491240 -0.530166 0.276725 0.237747 0.168212 0.262238 0.284457 0.233491 0.418074 0.421127 0.417081 0.257899 0.261704 0.261569 0.230302 0.265179 0.232335 0.233596 0.236687 0.259246 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.256929 -0.237184 -0.298360 -0.275039 0.485075 0.155843 0.295242 0.366025 0.243035 0.333094 0.218081 0.466344 -0.481629 -0.199518 -0.287808 -0.263127 -0.293629 0.096447 0.031701 -0.152275 0.181287 0.216337 -0.101651 0.322700 0.236575 0.199365 1.00000 -1.12896795e-01 2.29639076e+00 1.76510944e-01 5.51083816e+02 1.08822801e+01 2.60027703e+02 -9.91195456e-03 -1.89500813e+00 1.08961736e+02 -59.8001 -4.3611 -1.7344 -0.0004 0.0002 0.0006 5.2142 30.4992 40.1221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.7990 30.4830 40.1102 54.5024 68.5334 74.0646 104.0501 115.8334 137.1284 145.5137 174.8606 186.4313 209.6075 217.4022 231.7782 235.0376 276.9344 289.0770 295.6006 303.5107 316.9992 329.1097 356.9746 379.8180 384.2202 402.8772 422.3788 433.8420 480.7195 486.7341 508.7892 542.3562 551.2088 570.5994 590.4622 611.9836 645.1126 654.2201 663.9813 682.9357 704.9953 710.4956 738.4232 743.4621 765.1110 783.2502 801.8214 803.2814 806.0518 822.1280 837.1667 866.1467 886.1375 895.4289 906.1113 926.5556 939.6430 943.7191 972.1613 988.0645 996.3660 1016.9107 1043.6923 1059.7918 1081.2833 1087.7900 1100.8801 1109.9979 1111.2245 1120.8411 1144.3996 1149.6647 1163.4430 1198.9006 1211.3327 1218.5323 1244.7805 1251.9743 1263.3018 1276.4847 1281.5950 1328.4382 1356.6080 1364.0609 1377.6976 1391.8668 1402.8571 1408.8581 1438.9259 1443.1205 1455.0217 1466.5977 1467.5933 1471.2242 1471.6406 1474.3077 1479.6466 1488.1888 1515.3360 1532.5440 1548.7675 1584.7215 1607.3953 1620.7023 1633.2743 1643.0354 1657.6611 1670.3639 2977.9747 3005.7339 3040.3144 3075.3119 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