Gaussian 09 GINC-KIMIK2065 CBGUSER 000036977 EM64L-G09RevD.01 4-May-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,17,18,10,14,15,13,9,16,11,12,7,8,20,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:41OOOO1NCCC3CCC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s6;s2s7;s6;s8;s8;s3s7;s11;s12;s14s15;s11;s12;s16;s3s4s5;s7;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30908.inp" -scrdir="/scratch/" chk=000036977.chk nprocshared=4 mem=3GB #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 000036977 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 6 7 6 9 13 20 20 20 40 41 8 10 9 13 21 11 12 22 23 24 25 26 14 17 15 18 27 28 16 29 16 30 19 31 32 33 34 35 36 37 38 39 1.4423 1.429 1.442 1.4277 1.4196 1.3698 1.2265 1.3729 1.0145 1.0145 1.5216 1.5282 1.5067 1.5135 1.0973 1.3969 1.3969 1.0956 1.093 1.0965 1.0946 1.0947 1.3949 1.4938 1.3948 1.4938 1.0968 1.096 1.395 1.0875 1.3949 1.0875 1.4914 1.0945 1.0982 1.093 1.0944 1.0931 1.0983 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 20 20 40 1 1 1 2 2 8 1 1 1 9 9 13 6 6 11 2 2 2 7 7 22 6 6 6 24 24 25 8 8 14 8 8 15 3 3 3 7 7 27 11 11 16 12 12 16 14 14 15 11 11 11 31 31 32 12 12 12 34 34 35 16 16 16 37 37 38 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 7 9 20 40 41 41 2 8 10 8 10 10 9 13 21 13 21 21 11 12 12 7 22 23 22 23 23 24 25 26 25 26 26 14 17 17 15 18 18 7 27 28 27 28 28 16 29 29 16 30 30 15 19 19 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 4 5 5 104.9642 105.3488 116.1787 121.3777 121.3985 117.2238 108.6145 110.8452 107.8557 110.4768 108.5731 110.3949 102.7369 110.5926 106.9045 114.0128 111.3294 110.7658 120.1505 120.1479 119.7016 103.1422 107.9447 110.4453 112.4979 113.3329 109.2194 110.2718 112.1861 112.2121 106.8765 106.811 108.1972 120.1542 120.8918 118.954 120.1548 120.8971 118.9481 109.0095 108.5306 109.6043 110.1024 110.0793 109.4892 119.9897 120.2919 119.7179 119.9946 120.2876 119.7173 120.0052 119.9923 120.0025 111.5625 109.786 113.2447 105.3504 112.1971 104.1064 111.5972 113.2867 109.7585 112.2293 105.2939 104.0659 110.0674 111.1574 111.1692 108.6852 108.6988 106.9605 124.8381 110.8598 124.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 9 9 9 6 6 6 20 20 20 13 13 40 40 41 41 1 1 2 2 10 10 1 1 1 2 2 2 8 8 8 1 1 1 13 13 13 21 21 21 1 1 1 9 9 9 21 21 21 6 6 12 12 6 6 11 11 8 8 17 17 8 8 8 14 14 14 8 8 18 18 8 8 8 15 15 15 11 11 29 29 12 12 30 30 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 6 6 7 7 7 6 6 6 9 9 9 13 13 13 20 20 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 2 8 10 9 13 21 1 8 10 7 22 23 7 27 28 4 5 3 4 3 4 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 3 27 28 3 27 28 3 27 28 14 17 14 17 15 18 15 18 16 29 16 29 31 32 33 31 32 33 16 30 16 30 34 35 36 34 35 36 15 19 15 19 14 19 14 19 37 38 39 37 38 39 -14.8728 106.6772 -132.3637 32.7049 154.7518 -84.5816 -10.4097 -132.185 106.6231 30.0908 -89.1609 151.4976 -179.9981 -60.0723 59.4597 0.0079 -179.9972 -0.0197 179.9751 -179.9886 0.0063 -150.5561 29.5134 -30.1065 149.963 89.9976 -89.9329 58.3043 177.3069 -60.6326 -59.2133 59.7892 -178.1502 179.5444 -61.4531 60.6074 -39.3879 76.6618 -158.8185 -159.0878 -43.0382 81.4816 74.7099 -169.2404 -44.7207 64.3676 -54.5819 -175.3823 179.5325 60.583 -60.2174 -53.9706 -172.9201 66.2795 -179.9343 0.0711 -0.0035 -179.9981 179.9397 -0.0609 0.0089 -179.9917 -0.0015 -179.7463 179.9932 0.2484 78.5862 -165.0122 -49.1368 -101.4084 14.9932 130.8686 -0.0093 179.7486 179.9913 -0.2508 -78.7067 49.1249 164.9575 101.2926 -130.8757 -15.0431 0.0011 179.9894 179.7474 -0.2643 0.0043 -179.984 -179.755 0.2568 90.0031 -149.5256 -30.493 -90.0086 30.4626 149.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11650 LenP2D= 37169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00171 0.00438 0.00494 0.00570 0.00747 0.00880 0.00979 0.01330 0.01511 0.01612 0.01648 0.01882 0.02013 0.02070 0.02155 0.02161 0.02178 0.02207 0.02382 0.02658 0.04355 0.04884 0.05149 0.05494 0.05565 0.05673 0.05743 0.05957 0.06118 0.06674 0.06810 0.07096 0.07145 0.07188 0.07285 0.07291 0.08238 0.09414 0.10653 0.11218 0.11277 0.11601 0.13894 0.14212 0.15294 0.15426 0.15682 0.15906 0.15975 0.15992 0.16000 0.16000 0.16002 0.16005 0.16010 0.16021 0.16033 0.16052 0.16119 0.16143 0.16245 0.20207 0.20913 0.21655 0.23533 0.23590 0.24266 0.24764 0.24965 0.25009 0.25202 0.27346 0.28628 0.29591 0.30099 0.31476 0.32163 0.33047 0.33177 0.33582 0.33820 0.33857 0.33876 0.33977 0.34057 0.34066 0.34198 0.34207 0.34210 0.34242 0.34272 0.34296 0.34337 0.34357 0.34432 0.34553 0.35011 0.35098 0.35218 0.35470 0.36681 0.37220 0.39808 0.41548 0.42251 0.44835 0.45231 0.45255 0.45797 0.46477 0.47772 0.49541 0.50685 0.56319 0.71012 0.89724 RFO step: Lambda=-1.61327747D-07. 1 2 0.00103226 0.00000088 0.00000090 0.00000044 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 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 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 2.78861 2.79559 2.81158 2.78843 2.79633 2.66852 2.37542 2.60047 1.92226 1.91953 2.92895 2.88433 2.95631 2.88179 2.09255 2.70983 2.71202 2.08663 2.09041 2.08257 2.08336 2.08367 2.67898 2.88280 2.67904 2.88386 2.08139 2.08864 2.66819 2.07424 2.66805 2.07416 2.86942 2.08591 2.08748 2.08286 2.08648 2.08371 2.08764 2.09309 2.08702 2.08715 1.84035 1.85578 2.00522 2.10016 2.07294 2.11007 1.77954 1.95920 1.88627 1.95912 1.88310 1.98370 1.80823 1.89930 1.91792 1.97788 1.92992 1.92659 2.10261 2.09809 2.07956 1.83368 1.86332 1.93454 1.97574 1.93679 1.91700 1.91124 1.92295 1.92293 1.90744 1.90962 1.88944 2.07992 2.17125 2.03185 2.07887 2.17312 2.03100 1.95247 1.82720 1.89923 1.92549 1.91815 1.93982 2.13803 2.06667 2.07846 2.13862 2.06640 2.07812 2.04907 2.11728 2.11682 1.95370 1.91279 1.96911 1.88751 1.84636 1.89109 1.95734 1.96843 1.91078 1.84512 1.88806 1.89083 1.93760 1.94606 1.94660 1.87168 1.87141 1.88700 2.17331 1.90367 2.20619 -0.73805 1.36197 -2.71983 0.53155 2.64086 -1.53090 0.65515 -1.44493 2.63928 -0.32809 -2.43073 1.76515 1.48176 -2.71613 -0.64092 0.03428 -3.11271 0.00444 3.14051 -3.13232 0.00375 -2.61268 0.61170 -0.62018 2.60420 1.52301 -1.53579 0.93678 3.03524 -1.16437 -0.97503 1.12343 -3.07617 3.12373 -1.06099 1.02259 -0.12152 1.90516 -2.21327 -2.17688 -0.15021 2.01456 1.93259 -2.32392 -0.15916 1.21702 -0.80942 -2.95441 -3.06459 1.19215 -0.95284 -0.88907 -2.91552 1.22268 -3.12139 0.00004 -0.06172 3.05971 3.12197 0.00241 0.06208 -3.05748 0.01170 -3.13869 -3.11132 0.02147 1.33701 -2.85203 -0.74327 -1.82423 0.26991 2.37867 -0.01248 3.13847 3.10885 -0.02339 -1.31742 0.76338 2.86994 1.84566 -2.35674 -0.25017 0.03725 -3.11004 -3.09548 0.04042 -0.03685 3.11044 3.09533 -0.04056 1.56107 -2.63627 -0.52479 -1.58644 0.49941 2.61088 0.00007 0.00001 -0.00004 0.00001 0.00006 -0.00011 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00012 -0.00009 -0.00005 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 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0.00116 0.00101 0.00104 0.00125 0.00110 0.00113 -0.00003 -0.00003 -0.00003 -0.00004 -0.00088 -0.00077 -0.00061 -0.00087 -0.00076 -0.00060 0.00014 0.00015 0.00007 0.00008 -0.00009 -0.00010 -0.00008 -0.00010 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 0.00020 0.00004 -0.00027 0.00001 0.00021 -0.00035 0.00007 0.00006 0.00000 0.00000 0.00011 0.00008 0.00002 -0.00002 0.00007 0.00009 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00006 0.00002 -0.00011 0.00008 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00002 -0.00005 0.00007 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00011 0.00010 0.00011 -0.00011 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00016 -0.00005 0.00005 -0.00012 -0.00008 0.00013 -0.00011 0.00012 -0.00011 0.00013 -0.00001 -0.00009 -0.00004 0.00005 0.00002 0.00001 0.00003 0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00007 -0.00005 0.00026 -0.00051 -0.00037 0.00031 -0.00019 0.00049 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00011 0.00000 0.00013 -0.00010 0.00005 0.00003 -0.00011 0.00015 0.00000 -0.00001 -0.00016 0.00012 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00008 -0.00012 0.00005 0.00001 -0.00010 -0.00014 -0.00002 0.00001 0.00010 0.00014 0.00010 -0.00017 -0.00014 -0.00018 0.00136 0.00156 0.00168 0.00129 0.00126 0.00006 0.00003 0.00185 0.00182 -0.00015 -0.00021 -0.00020 -0.00026 -0.00003 -0.00009 0.00085 0.00083 0.00083 0.00082 0.00080 0.00080 0.00075 0.00073 0.00073 0.00013 0.00004 0.00011 0.00018 0.00008 0.00016 0.00001 -0.00008 -0.00001 -0.00043 -0.00015 -0.00086 -0.00037 -0.00009 -0.00079 -0.00032 -0.00005 -0.00075 -0.00011 -0.00008 -0.00005 -0.00001 0.00009 0.00008 0.00004 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00127 0.00107 0.00119 0.00130 0.00110 0.00123 0.00002 0.00005 0.00004 0.00007 -0.00109 -0.00107 -0.00082 -0.00111 -0.00109 -0.00084 0.00006 0.00002 0.00004 0.00000 -0.00007 -0.00003 -0.00010 -0.00006 0.00006 0.00007 0.00005 0.00001 0.00002 0.00001 2.78882 2.79563 2.81131 2.78844 2.79653 2.66818 2.37549 2.60053 1.92226 1.91953 2.92906 2.88441 2.95632 2.88177 2.09262 2.70992 2.71198 2.08662 2.09041 2.08258 2.08336 2.08367 2.67895 2.88282 2.67910 2.88387 2.08128 2.08872 2.66822 2.07424 2.66803 2.07417 2.86945 2.08596 2.08750 2.08281 2.08655 2.08364 2.08764 2.09309 2.08701 2.08715 1.84029 1.85589 2.00532 2.10028 2.07283 2.11006 1.77951 1.95918 1.88622 1.95911 1.88326 1.98365 1.80828 1.89918 1.91784 1.97801 1.92981 1.92671 2.10250 2.09822 2.07955 1.83359 1.86327 1.93460 1.97576 1.93681 1.91703 1.91129 1.92291 1.92292 1.90742 1.90962 1.88946 2.07994 2.17126 2.03183 2.07886 2.17319 2.03095 1.95273 1.82669 1.89886 1.92580 1.91796 1.94031 2.13802 2.06667 2.07846 2.13865 2.06639 2.07811 2.04906 2.11728 2.11683 1.95359 1.91279 1.96924 1.88741 1.84640 1.89113 1.95723 1.96858 1.91078 1.84511 1.88790 1.89095 1.93762 1.94606 1.94660 1.87169 1.87140 1.88699 2.17335 1.90375 2.20607 -0.73800 1.36198 -2.71993 0.53141 2.64085 -1.53089 0.65526 -1.44478 2.63938 -0.32827 -2.43087 1.76497 1.48312 -2.71457 -0.63924 0.03557 -3.11146 0.00450 3.14054 -3.13047 0.00557 -2.61283 0.61149 -0.62038 2.60394 1.52298 -1.53589 0.93763 3.03607 -1.16354 -0.97421 1.12423 -3.07537 3.12449 -1.06026 1.02332 -0.12139 1.90519 -2.21316 -2.17670 -0.15012 2.01471 1.93260 -2.32401 -0.15917 1.21660 -0.80957 -2.95527 -3.06495 1.19206 -0.95364 -0.88940 -2.91556 1.22192 -3.12151 -0.00004 -0.06177 3.05970 3.12206 0.00248 0.06212 -3.05746 0.01170 -3.13868 -3.11136 0.02145 1.33828 -2.85096 -0.74208 -1.82293 0.27102 2.37990 -0.01246 3.13852 3.10889 -0.02331 -1.31851 0.76230 2.86912 1.84455 -2.35783 -0.25101 0.03731 -3.11002 -3.09544 0.04042 -0.03692 3.11042 3.09523 -0.04062 1.56113 -2.63620 -0.52474 -1.58643 0.49943 2.61089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000019 0.008163 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.264515e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 6 7 6 9 13 20 20 20 40 41 8 10 9 13 21 11 12 22 23 24 25 26 14 17 15 18 27 28 16 29 16 30 19 31 32 33 34 35 36 37 38 39 1.4757 1.4794 1.4878 1.4756 1.4798 1.4121 1.257 1.3761 1.0172 1.0158 1.5499 1.5263 1.5644 1.525 1.1073 1.434 1.4351 1.1042 1.1062 1.102 1.1025 1.1026 1.4177 1.5255 1.4177 1.5261 1.1014 1.1053 1.4119 1.0976 1.4119 1.0976 1.5184 1.1038 1.1046 1.1022 1.1041 1.1027 1.1047 1.1076 1.1044 1.1045 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 20 20 40 1 1 1 2 2 8 1 1 1 9 9 13 6 6 11 2 2 2 7 7 22 6 6 6 24 24 25 8 8 14 8 8 15 3 3 3 7 7 27 11 11 16 12 12 16 14 14 15 11 11 11 31 31 32 12 12 12 34 34 35 16 16 16 37 37 38 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 7 9 20 40 41 41 2 8 10 8 10 10 9 13 21 13 21 21 11 12 12 7 22 23 22 23 23 24 25 26 25 26 26 14 17 17 15 18 18 7 27 28 27 28 28 16 29 29 16 30 30 15 19 19 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 4 5 5 105.4441 106.3283 114.8905 120.3305 118.7708 120.8982 101.9599 112.254 108.0754 112.2493 107.8938 113.6575 103.6038 108.8219 109.8889 113.3244 110.5762 110.3857 120.4707 120.2118 119.15 105.0621 106.7602 110.841 113.2013 110.9701 109.836 109.5061 110.1767 110.1755 109.2884 109.4134 108.257 119.1707 124.4034 116.4166 119.1108 124.5105 116.3676 111.8682 104.6906 108.8179 110.3224 109.9021 111.1434 122.5001 118.4113 119.0867 122.534 118.3962 119.0677 117.4029 121.3114 121.2849 111.9386 109.5947 112.8215 108.1465 105.7885 108.3516 112.1474 112.7828 109.4799 105.7175 108.1778 108.3363 111.0164 111.5013 111.5318 107.2396 107.2239 108.117 124.5215 109.0725 126.4052 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 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 7 7 7 6 6 6 9 9 9 6 6 6 20 20 20 13 13 40 40 41 41 1 1 2 2 10 10 1 1 1 2 2 2 8 8 8 1 1 1 13 13 13 21 21 21 1 1 1 9 9 9 21 21 21 6 6 12 12 6 6 11 11 8 8 17 17 8 8 8 14 14 14 8 8 18 18 8 8 8 15 15 15 11 11 29 29 12 12 30 30 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 6 6 6 7 7 7 6 6 6 9 9 9 13 13 13 20 20 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 2 8 10 9 13 21 1 8 10 7 22 23 7 27 28 4 5 3 4 3 4 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 3 27 28 3 27 28 3 27 28 14 17 14 17 15 18 15 18 16 29 16 29 31 32 33 31 32 33 16 30 16 30 34 35 36 34 35 36 15 19 15 19 14 19 14 19 37 38 39 37 38 -42.2871 78.0353 -155.8346 30.4555 151.3104 -87.714 37.5375 -82.7882 151.2199 -18.7984 -139.2708 101.1359 84.8986 -155.6226 -36.722 1.9638 -178.3453 0.2545 179.938 -179.4688 0.2148 -149.6958 35.0478 -35.5339 149.2096 87.2619 -87.9946 53.6734 173.9065 -66.7133 -55.8651 64.368 -176.2518 178.9767 -60.7902 58.59 -6.9624 109.1574 -126.8109 -124.726 -8.6061 115.4256 110.7293 -133.1509 -9.1192 69.7302 -46.3764 -169.2755 -175.588 68.3053 -54.5938 -50.9401 -167.0468 70.0542 -178.8427 0.0022 -3.5363 175.3086 178.8758 0.138 3.5569 -175.1809 0.6706 -179.8339 -178.2653 1.2302 76.6053 -163.409 -42.5863 -104.5209 15.4648 136.2875 -0.7149 179.821 178.1242 -1.3399 -75.4826 43.7382 164.4353 105.7483 -135.031 -14.3339 2.1345 -178.192 -177.3578 2.3157 -2.1111 178.2153 177.3495 -2.3241 89.4427 -151.0469 -30.0682 -90.8965 28.6139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:19,17,18,10,14,15,13,9,16,11,12,7,8,20,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:41OOOO1NCCC3CCC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s6;s2s7;s6;s8;s8;s3s7;s11;s12;s14s15;s11;s12;s16;s3s4s5;s7;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342493 0.000000 2.860226 4.656888 0.000000 4.812009 6.351821 2.302157 0.000000 4.891505 6.886102 2.258375 2.299336 0.000000 1.442266 1.442018 4.248941 6.155334 6.320579 0.000000 1.429044 2.299260 2.388700 4.199131 4.636874 2.277432 0.000000 2.440737 2.435120 5.000677 7.147365 6.891090 1.521590 3.254249 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5.618339 5.964777 2.588536 3.528383 1.435138 4.118726 3.419355 2.474022 0.000000 2.443308 3.574283 1.479752 2.764654 3.627193 3.646758 1.524975 4.527457 2.581103 4.689824 5.572132 4.861268 0.000000 4.927185 4.337580 7.223796 7.281401 8.274469 3.885479 5.106599 2.459221 4.829413 4.660589 1.417656 2.825106 6.622615 0.000000 4.325483 4.935363 6.154656 6.343848 6.741633 3.883709 4.712632 2.459492 5.194244 4.663197 2.824423 1.417687 6.051526 2.412874 0.000000 5.175882 5.186109 7.171159 7.139487 7.867038 4.425613 5.406206 2.875928 5.515282 5.211317 2.480792 2.481155 6.851095 1.411948 1.411871 0.000000 4.435598 2.772704 7.042656 7.439184 8.665864 3.082858 4.592329 2.618303 3.664243 3.671524 1.525514 3.907643 6.024432 2.502249 4.345347 3.832489 0.000000 2.761415 4.442263 4.315638 5.262448 5.022965 3.080759 3.568669 2.621101 4.625245 3.679788 3.908679 1.526071 4.543338 4.346390 2.502092 3.832663 5.232648 0.000000 6.648197 6.658338 8.434421 8.152511 8.865143 5.943712 6.798354 4.393850 6.912896 6.693379 3.871835 3.871837 8.202419 2.554918 2.554521 1.518434 5.050045 5.049304 0.000000 4.003250 5.619311 1.412122 1.257017 1.376111 5.309585 3.209687 5.669624 4.562697 6.425749 6.781557 5.399925 2.437768 7.467155 6.272023 7.258113 7.614079 4.734438 8.354417 0.000000 2.128209 3.100392 2.688429 2.858032 4.027088 2.836808 1.107329 2.953742 2.211609 4.266990 3.903112 3.118227 2.174434 4.699816 4.087686 4.797904 4.701967 3.236985 6.081735 2.930707 0.000000 3.092802 2.082369 4.102779 4.668705 6.149835 3.215378 2.242257 4.172095 1.104199 4.254781 4.626064 5.189226 2.637673 5.852166 6.295593 6.602404 4.409328 5.582651 7.989574 4.849310 3.041265 0.000000 3.200349 2.135989 4.502355 4.456029 6.156874 2.984947 2.215788 3.222903 1.106199 4.376131 3.394030 4.190879 3.293106 4.389387 5.015661 5.120084 3.410357 4.943792 6.401406 4.878259 2.355229 1.808836 0.000000 2.617859 2.638631 5.246472 6.977361 7.239550 2.160436 3.796305 3.517828 3.760811 1.102046 4.366319 4.357157 4.517226 5.677716 5.670807 6.263552 4.417711 4.399816 7.759537 6.461772 4.617363 4.093919 4.664773 0.000000 3.393570 2.719380 6.370666 7.724346 8.201615 2.169305 4.456615 2.836525 4.129970 1.102466 3.214966 3.853675 5.590128 4.421099 4.893814 5.170321 3.160103 4.420201 6.592191 7.386045 5.003579 4.714120 4.698341 1.797944 0.000000 2.735304 3.404056 5.500348 7.103975 7.103808 2.169412 4.141139 2.819353 4.463709 1.102628 3.821318 3.205994 5.114691 4.858406 4.403068 5.140909 4.384181 3.174610 6.560989 6.530612 4.599440 5.143959 5.153924 1.799466 1.786860 0.000000 2.592125 3.598241 2.056564 3.769983 4.306013 3.751173 2.169188 4.925372 2.901519 4.487546 5.987117 5.389614 1.101426 7.167471 6.688716 7.495277 6.279465 5.008950 8.914358 3.286440 3.081024 2.690893 3.831425 4.064076 5.403401 4.959438 0.000000 3.399650 4.062369 2.113378 2.425075 3.868468 4.420884 2.166720 5.184807 2.787002 5.573094 6.051739 5.583038 1.105259 7.045280 6.656715 7.329128 6.390073 5.416641 8.611986 2.548504 2.579066 2.607033 3.250767 5.405810 6.383280 6.093398 1.820150 0.000000 5.886340 4.980557 8.186595 8.117976 9.260289 4.755711 5.978906 3.446889 5.491295 5.457901 2.166868 3.922474 7.491486 1.097640 3.410156 2.169156 2.649211 5.443070 2.755846 8.401869 5.595327 6.438686 4.932363 6.445311 5.050668 5.738872 8.025299 7.827322 0.000000 4.968185 5.893437 6.435359 6.559915 6.674183 4.753266 5.368733 3.447316 6.058392 5.462007 3.921751 2.166696 6.570088 3.409999 1.097599 2.168846 5.442018 2.648231 2.754868 6.418329 4.656022 7.148707 5.905601 6.434559 5.778760 5.038369 7.247863 7.192898 4.320101 0.000000 4.459170 2.533491 6.772466 6.981852 8.447540 3.298374 4.284675 3.072323 3.099718 4.138032 2.191768 4.392565 5.621739 3.148014 4.903047 4.432013 1.103817 5.646291 5.622649 7.288587 4.427032 3.715288 2.673099 4.707216 3.791458 4.980434 5.909964 5.816469 3.250425 5.988731 0.000000 5.507229 3.863312 8.100199 8.371751 9.642748 4.138400 5.654541 3.488034 4.708507 4.591788 2.162804 4.617199 7.098299 2.555819 4.770766 3.959565 1.104648 6.034780 4.923791 8.606448 5.677570 5.417418 4.331290 5.370314 3.926538 5.220545 7.377848 7.421363 2.243392 5.838497 1.788344 0.000000 4.313466 2.538695 7.103441 7.819943 8.894846 2.878190 4.709610 2.880535 3.767146 3.046130 2.201446 4.240596 6.049886 3.344296 4.898453 4.580453 1.102202 5.385571 5.867218 7.858668 5.045032 4.375623 3.815265 3.679513 2.343320 3.858953 6.112236 6.515559 3.570384 5.973679 1.759352 1.789352 0.000000 2.509755 4.449088 3.331997 4.217362 3.938293 3.282564 2.988626 3.070870 4.293999 4.130100 4.393071 2.195086 3.738411 4.909660 3.158995 4.442659 5.642035 1.104119 5.635772 3.643881 2.559710 5.177312 4.630191 4.669398 4.993531 3.800954 4.326450 4.568203 5.995661 3.264672 5.855171 6.525835 5.841427 0.000000 2.546133 4.336028 4.382837 5.771365 5.355492 2.889240 3.722520 2.889003 4.738351 3.063679 4.244440 2.201808 4.574001 4.897687 3.338323 4.575376 5.390693 1.102650 5.858948 5.085636 3.712987 5.591547 5.266212 3.668404 3.900421 2.370513 4.797837 5.570890 5.972614 3.560668 5.858216 6.241533 5.316022 1.759125 0.000000 3.852633 5.515131 5.071401 5.863072 5.361592 4.139378 4.602292 3.491000 5.688745 4.609763 4.617504 2.161882 5.495186 4.769011 2.550644 3.954962 6.035584 1.104731 4.916601 5.313144 4.147346 6.660986 5.928514 5.360772 5.272778 3.950084 5.996821 6.340037 5.836711 2.234872 6.526364 6.727617 6.242968 1.789009 1.789610 0.000000 6.989648 6.993112 8.469981 7.877473 8.744980 6.407312 6.913633 4.881811 7.029157 7.341841 4.362335 4.369835 8.253967 3.085359 3.095195 2.176875 5.488861 5.501196 1.107615 8.221334 6.084315 8.079542 6.389496 8.366464 7.309401 7.286233 9.062574 8.538183 3.196443 3.213166 5.872884 5.380899 6.414366 5.901560 6.420094 5.387187 0.000000 7.030992 7.330797 8.716734 8.521500 8.962325 6.438776 7.306975 4.916555 7.607949 7.076371 4.630483 4.121198 8.652638 3.426349 2.718702 2.180511 5.908770 5.047272 1.104401 8.612765 6.569585 8.704924 7.192087 8.150078 7.041166 6.774659 9.357468 9.138827 3.747724 2.501514 6.547792 5.836895 6.628119 5.699008 5.850249 4.678222 1.780893 0.000000 7.321964 7.048655 9.313250 9.073059 9.878133 6.440777 7.508232 4.917649 7.435461 7.071838 4.126303 4.627886 8.965763 2.725478 3.421855 2.180945 5.056372 5.902719 1.104470 9.303153 6.875711 8.480624 6.891889 8.151202 6.800233 6.996325 9.623414 9.362862 2.513954 3.739314 5.696840 4.693896 5.866483 6.557353 6.612111 5.823247 1.780768 1.788339 0.000000 4.842670 6.908317 2.395156 3.243218 1.017216 6.256371 4.632997 6.643974 6.148508 7.042155 7.941147 6.072828 3.870842 8.580499 6.934300 8.154381 8.929206 4.938380 9.200395 2.083788 4.455186 6.475092 6.630502 7.026433 8.099777 6.850665 4.339500 4.321720 9.610735 6.829376 8.797639 9.930621 9.053752 3.923114 5.094882 5.232187 9.188776 9.225135 10.207609 0.000000 5.720627 7.532878 3.219125 2.613858 1.015772 7.016998 5.134776 7.141000 6.541450 8.059339 8.271607 6.517897 4.479795 8.722769 7.126347 8.216388 9.299244 5.626528 9.079732 2.066647 4.649808 6.901365 6.753277 8.173579 9.043548 7.955299 5.234109 4.569673 9.679985 6.957244 9.062354 10.230647 9.616382 4.557237 6.084063 5.833495 8.857737 9.139356 10.124477 1.768533 0.000000 0.4817769 0.2172209 0.1804147 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= 234 234 234 234 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11837 LenP2D= 37659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.165816100797 -938.210885465000 -0.045069364203 -938.496785517082 -0.285900052082 -938.218497316718 0.278288200364 -938.589094352225 -0.370597035507 -938.623428949131 -0.034334596906 -938.624352827673 -0.000923878543 -938.624408284793 -0.000055457119 -938.624416388207 -0.000008103414 -938.624648749149 -0.000232360942 -938.624651124815 -0.000002375666 -938.624650411110 0.000000713705 -938.624651331325 -0.000000920215 -938.624651353375 -0.000000022050 -938.624651354379 -0.000000001004 -938.624651354479 -0.000000000100 -938.624651354461 0.000000000018 -938.624651354 17 9.357006559299e+02 -5.474471942593e+03 1.959370666771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -1.12121151e-01 6.32252509e-01 3.32269306e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011698949 -0.004261778 -0.016350471 -0.005978336 -0.008679745 0.012810882 -0.020092804 0.029368496 0.003754477 0.032771310 -0.034301926 -0.000956216 -0.006304619 0.014998327 0.000195048 -0.035737506 0.008685623 -0.036310053 0.022742396 0.012018593 0.016416362 0.007719280 -0.005135200 0.007569949 0.017153068 -0.017278165 0.011202806 0.004754325 -0.004510415 -0.009336671 -0.003306281 -0.015117871 0.003843112 0.012087798 0.008047368 -0.007791104 -0.006265674 -0.022416720 -0.003152408 -0.000907293 0.000880140 -0.000002310 -0.001385899 0.000263461 0.000422287 -0.010355080 0.007413549 0.002076298 -0.026264966 -0.011112474 0.007514148 -0.001662937 0.027428473 -0.010348078 -0.007571718 0.004198871 -0.001314718 0.000299926 0.031023681 -0.001674154 0.000437687 0.001051232 0.011876627 0.011583562 -0.003591809 -0.003937972 -0.002981860 -0.003148876 0.005513261 0.006016431 -0.003451727 0.000108929 -0.006255458 -0.000572641 0.002508767 -0.001285495 0.005887794 -0.001918304 0.001924072 -0.006586986 -0.003325634 0.003867652 -0.005401914 0.004558585 -0.004624565 -0.003303355 0.001722728 0.000831202 0.005401214 -0.002371302 0.006357507 -0.005056030 -0.001866822 -0.008770962 0.001574611 0.002044362 0.008914231 -0.004424785 0.000403616 0.007347641 -0.004592907 -0.002275418 0.008285949 -0.005378838 0.001114829 -0.005393238 0.007900961 -0.000830583 -0.002465641 0.004844588 0.007154672 -0.000263714 0.006405166 -0.001517333 -0.005653758 -0.002285535 0.002504315 -0.004679484 -0.000697264 0.000088298 0.003414301 -0.006085185 -0.000124809 0.036310053 0.010877687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.659748915693 -938.659785783857 -0.000036868164 -938.659784489069 0.000001294788 -938.659958911402 -0.000174422332 -938.659960591082 -0.000001679680 -938.659959387852 0.000001203229 -938.659961034239 -0.000001646387 -938.659961072721 -0.000000038482 -938.659961073035 -0.000000000314 -938.659961073107 -0.000000000073 -938.659961073133 -0.000000000026 -938.659961073 11 9.341334984619e+02 -5.468394291924e+03 1.957459884492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. (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 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 -18.800883 -18.767510 -18.765778 -18.748610 -14.031217 -10.051655 -10.004616 -9.958798 -9.958408 -9.950605 -9.910889 -9.910766 -9.907325 -9.905396 -9.889479 -9.889432 -9.888237 -9.886255 -9.878635 -9.878564 -1.008877 -0.985134 -0.928159 -0.894726 -0.842608 -0.777336 -0.734717 -0.700899 -0.699236 -0.670129 -0.627745 -0.623867 -0.615344 -0.600587 -0.568257 -0.539385 -0.537033 -0.510404 -0.508841 -0.499611 -0.467259 -0.451409 -0.444248 -0.436125 -0.428320 -0.406643 -0.392777 -0.390745 -0.389106 -0.376309 -0.372486 -0.370292 -0.361373 -0.358337 -0.350899 -0.348197 -0.346885 -0.341368 -0.338719 -0.335837 -0.334193 -0.315498 -0.312930 -0.295725 -0.287885 -0.286671 -0.283808 -0.273711 -0.253061 -0.240869 -0.232274 -0.216721 -0.211293 -0.204283 -0.203824 -0.033382 -0.025839 -0.009258 0.030646 0.041859 0.061696 0.071402 0.082322 0.092492 0.097789 0.099529 0.104383 0.109260 0.114715 0.120253 0.124712 0.128169 0.136697 0.139334 0.147599 0.149503 0.153351 0.157936 0.163126 0.164768 0.165544 0.168489 0.171366 0.178577 0.181808 0.188350 0.193558 0.205702 0.207928 0.216427 0.221408 0.233557 0.237103 0.240451 0.241230 0.259255 0.261662 0.262612 0.268976 0.278549 0.280336 0.291128 0.299053 0.307349 0.309838 0.320209 0.323363 0.334113 0.340185 0.341780 0.346410 0.353146 0.358435 0.360283 0.380109 0.383533 0.385439 0.395359 0.400357 0.403306 0.405688 0.412223 0.434379 0.437184 0.439414 0.442578 0.448602 0.453896 0.465456 0.471430 0.477773 0.485872 0.497721 0.506444 0.517764 0.525579 0.550122 0.567452 0.574811 0.578110 0.594329 0.617667 0.626105 0.641553 0.662977 0.691927 0.703583 0.724257 0.760343 0.776311 0.781342 0.786283 0.799390 0.801228 0.829709 0.835240 0.847682 0.891658 0.896670 0.904978 0.909141 0.925800 0.940412 0.945950 0.958361 0.979360 0.990759 0.999470 1.008833 1.020351 1.039525 1.052407 1.066691 1.083007 1.084454 1.093541 1.097809 1.110158 1.124345 1.131258 1.143946 1.150011 1.168294 1.182901 1.202121 1.211873 1.229783 1.248239 1.256383 1.273729 1.295549 1.310915 1.332338 1.344530 1.371294 1.397608 1.409312 1.434605 1.662042 1.756425 1.800191 1.821437 22.319716 22.342677 22.470913 22.556009 22.564347 22.614938 22.621912 22.628739 22.638436 22.650000 22.661418 22.668605 22.730646 22.745074 22.832379 31.436617 41.509293 41.531293 41.571442 41.582812 29.116253 29.116131 29.116566 29.117759 22.046120 15.960484 15.960615 15.958163 15.957462 15.958030 15.955334 15.955626 15.955688 15.953937 15.953338 15.953697 15.956053 15.954359 15.955553 15.955526 2.412535 2.246658 2.770134 2.765924 2.079746 1.481312 1.558971 1.563806 1.501976 1.610142 1.689193 1.375527 1.479015 1.500522 1.801458 1.671870 1.610979 1.469484 1.453092 1.524241 1.609489 1.406176 1.349174 1.319944 1.285402 1.466161 1.649344 1.378609 1.924298 1.468069 0.969790 1.315135 1.177113 1.125668 1.198915 1.295068 1.313396 1.194511 1.185968 1.222268 1.400382 1.466754 1.750847 1.728108 1.449610 1.653548 1.297215 2.235000 2.337820 1.966005 2.432645 2.237642 2.315878 1.200585 1.316934 1.493616 1.397526 2.421204 2.056491 1.766428 2.080156 1.486963 1.552439 1.323912 1.190848 1.272295 1.307567 1.312116 1.466986 1.552776 1.228296 1.332765 1.388877 1.407237 1.291945 1.590494 1.465740 1.595057 1.248675 1.342136 1.424831 1.118697 1.098344 1.144970 1.242014 1.599725 1.219571 1.227985 1.603682 1.390664 1.616676 1.611225 1.423584 1.258722 1.360203 1.457322 1.564209 1.691980 1.611723 1.622635 1.521997 1.385401 1.820630 1.653336 1.542965 1.607827 1.749314 1.491145 2.092946 1.630882 1.864248 1.957063 1.978199 1.868275 1.687710 2.023424 1.842672 2.196467 2.217687 2.397975 2.051634 1.896392 2.045748 2.060228 1.952482 2.013717 1.954305 1.947930 2.535335 2.060111 1.951507 2.014185 2.896105 1.934952 1.953786 2.391958 1.940660 2.099807 2.084619 2.144182 2.009579 1.842226 2.855211 2.852400 2.742715 2.248600 2.122982 2.509792 2.407956 2.637331 2.289400 2.423000 2.537042 2.818663 2.494133 2.715136 2.641191 2.983416 3.153152 2.954519 3.075506 2.969618 3.000922 2.939729 2.883289 2.902603 2.932483 2.817926 2.924540 2.926621 2.921806 2.677454 2.746224 2.675592 2.685467 2.726114 2.674192 2.774812 2.792936 2.908231 2.836039 2.851315 2.771705 2.588836 2.938614 3.117786 2.901982 2.839423 2.797847 2.852240 2.860562 2.906750 3.071032 3.069151 2.936347 3.292197 2.968131 2.997048 5.095729 5.023465 5.332734 5.329113 57.413094 57.395419 57.412158 57.414056 57.399059 57.399600 57.386905 57.412476 57.385792 57.393535 57.396885 57.389615 57.398450 57.397922 57.387677 80.074304 105.846627 105.847035 105.843631 105.843298 9.341334984619D+02 PT22725.500S Thu May 4 12:48:55 2017 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.265949 -0.260464 -0.248887 -0.265533 -0.621658 0.189560 -0.063424 0.147406 -0.380258 -0.737974 0.351209 0.347758 -0.309448 -0.646228 -0.646600 0.517951 -0.817804 -0.814260 -0.824172 0.279438 0.241836 0.206660 0.238399 0.228420 0.231921 0.234045 0.233737 0.222496 0.248067 0.247938 0.250208 0.214661 0.225638 0.255587 0.225619 0.212262 0.234131 0.222747 0.223300 0.330748 0.340917 0.00000 -10.05165 -10.00462 -9.95880 -9.95841 -9.95060 -9.91089 -9.91077 -9.90733 -9.90540 -9.88948 -9.88943 -9.88824 -9.88626 -9.87863 -9.87856 -1.00888 -0.98513 -0.92816 -0.89473 -0.84261 -0.77734 -0.73472 -0.70090 -0.69924 -0.67013 -0.62775 -0.62387 -0.61534 -0.60059 -0.56826 -0.53939 -0.53703 -0.51040 -0.50884 -0.49961 -0.46726 -0.45141 -0.44425 -0.43613 -0.42832 -0.40664 -0.39278 -0.39074 -0.38911 -0.37631 -0.37249 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13244 0.85924 0.94594 0.95117 1.02795 1.31586 1.05647 0.25456 0.44578 0.28303 1.13244 0.85925 0.94796 0.93336 1.20366 1.10721 1.08723 0.37581 0.33929 0.27201 1.13238 0.85933 0.94968 0.88964 1.24624 1.01472 1.15977 0.45071 0.21696 0.35833 1.13252 0.85920 0.97318 0.84998 1.09911 1.25103 1.03411 0.40677 0.43927 0.23932 1.15906 0.83139 0.82284 0.71144 1.16759 0.99279 0.99798 0.48795 0.23368 0.21230 1.17466 0.81364 0.75343 0.55726 0.77991 0.76352 0.87910 0.02176 0.05498 0.04738 1.17444 0.81399 0.74889 0.53213 0.88407 0.93234 0.73785 0.02471 0.13859 0.03197 1.17435 0.81378 0.74149 0.49056 0.86434 0.89413 0.83397 -0.00892 -0.08660 0.13132 1.17441 0.81413 0.74357 0.63657 0.83512 0.90036 0.85317 0.13020 0.13650 0.13588 1.17420 0.81419 0.72801 0.69501 0.93919 0.92670 0.86262 0.22331 0.21943 0.14609 1.17442 0.81383 0.75427 0.43249 0.86626 0.90473 0.79459 -0.07864 -0.08417 0.10340 1.17442 0.81383 0.75434 0.42595 0.86068 0.90573 0.79892 0.02440 -0.19868 0.10840 1.17440 0.81409 0.74702 0.64868 0.87460 0.74484 0.97391 0.09340 0.10140 0.20707 1.17437 0.81395 0.74801 0.57337 0.88519 0.91560 0.82132 0.24731 0.17040 0.25423 1.17437 0.81395 0.74815 0.57232 0.87244 0.92328 0.82605 0.18742 0.24797 0.24232 1.17442 0.81399 0.75909 0.38023 0.85982 0.91486 0.79948 -0.06518 -0.20164 0.08288 1.17420 0.81424 0.72384 0.73242 0.92630 0.87337 0.92737 0.21613 0.16620 0.24683 1.17420 0.81423 0.72327 0.73705 0.91011 0.91082 0.90613 0.19623 0.21131 0.22147 1.17420 0.81432 0.72363 0.72851 0.90162 0.91028 0.91921 0.20211 0.21514 0.22588 1.17457 0.81441 0.80402 0.13364 0.78663 0.82467 0.84361 0.14224 0.09368 0.08872 0.51394 0.22016 0.51540 0.26326 0.51448 0.27068 0.50705 0.24708 0.50868 0.26399 0.50855 0.26490 0.51085 0.24426 0.50741 0.25815 0.51735 0.24797 0.51745 0.24850 0.50870 0.24717 0.51384 0.27214 0.51075 0.25904 0.50862 0.23909 0.51035 0.26005 0.51405 0.27330 0.50700 0.25804 0.51042 0.26610 0.51028 0.26590 0.48648 0.17287 0.48772 0.17102 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.272443 -0.258216 -0.277780 -0.284492 -0.617004 0.154360 -0.018986 0.151579 -0.359895 -0.728760 0.318821 0.332008 -0.379407 -0.603750 -0.608251 0.482057 -0.800897 -0.804830 -0.814896 0.293805 0.265902 0.221341 0.214844 0.245866 0.227331 0.226544 0.244887 0.234447 0.234679 0.234055 0.244133 0.214021 0.230214 0.252287 0.229595 0.212650 0.234966 0.223483 0.223818 0.340653 0.341261 0.00000 2.22349563e-01 6.93260358e-01 -2.82042028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5652 1.7621 -0.7169 1.9845 -107.6862 -106.8801 -123.5819 5.7442 -8.0587 -4.4976 5.0299 5.8360 -10.8658 5.7442 -8.0587 -4.4976 51.6883 61.1363 -20.1441 57.5466 50.0524 -7.0530 -15.0080 -10.8017 3.1914 -16.9425 -4995.8175 -1999.6943 -996.4221 166.8778 -200.9137 53.5142 -127.7259 -74.4033 -141.7244 -919.6861 -1119.5690 -487.0589 -67.6201 5.7004 -36.1879 0 -938.6599611 5.585E-9 3.05E-5 3.7395799,4.3388867,-8.0784666,4.2706994,-5.9914492,-3.3438596 C01 [X(C15H21N1O4)] 0.2223496 0.6932604 -0.282042 @ 0.000076250 0.000028349 -0.000020045 0.000001376 0.000053198 -0.000027306 0.000088880 0.000094760 0.000070588 -0.000002988 0.000005424 0.000018660 -0.000022265 0.000038048 -0.000019419 -0.000055772 -0.000101686 0.000020853 -0.000007277 -0.000044322 0.000048880 0.000002262 0.000039893 -0.000023212 0.000007925 -0.000007826 0.000026448 0.000014287 0.000031854 -0.000026836 -0.000013222 -0.000009633 0.000022569 0.000011772 -0.000010424 0.000011826 -0.000073562 -0.000112597 -0.000048010 0.000005678 -0.000015534 0.000010210 -0.000009072 0.000001254 0.000018523 0.000006198 0.000004872 -0.000003526 0.000002015 -0.000006158 -0.000036048 -0.000028249 -0.000010821 -0.000036234 -0.000002056 -0.000001572 0.000007470 -0.000005796 -0.000090690 -0.000087026 -0.000018006 0.000006308 0.000004623 -0.000003166 0.000003901 -0.000014879 0.000001147 0.000002464 -0.000006719 -0.000006254 -0.000005279 -0.000004150 -0.000003633 -0.000005838 0.000001751 0.000003359 -0.000003728 -0.000002620 0.000022453 0.000076701 -0.000023753 -0.000003972 0.000050935 0.000039771 0.000000744 -0.000004771 -0.000003303 -0.000004729 -0.000001234 0.000002722 -0.000001967 0.000001648 0.000013281 -0.000002624 -0.000009161 -0.000006457 0.000001780 0.000000305 0.000006358 0.000003559 0.000017160 0.000012727 0.000004217 0.000009312 0.000014545 0.000003722 0.000004107 0.000008587 -0.000002219 -0.000007663 0.000003054 -0.000003591 -0.000005905 0.000007612 -0.000001946 -0.000004141 0.000005056 -0.000002060 0.000003293 0.000003355 0.000016800 -0.000014807 0.000010075 258.16479999999984 AuxInfo=1/0/N:19,17,18,10,14,15,13,9,16,11,12,7,8,20,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:41OOOO1NCCC3CCC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s6;s2s7;s6;s8;s8;s3s7;s11;s12;s14s15;s11;s12;s16;s3s4s5;s7;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000036977 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,17,18,10,14,15,13,9,16,11,12,7,8,20,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:41OOOO1NCCC3CCC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s6;s2s7;s6;s8;s8;s3s7;s11;s12;s14s15;s11;s12;s16;s3s4s5;s7;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32190.inp" -scrdir="/scratch/" chk=000036977-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 000036977 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000228 0.000060 0.086845 0.024551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.1409565926 242 564 242 75 75 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 41 41 41 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 0 258.16479999999984 AuxInfo=1/0/N:19,17,18,10,14,15,13,9,16,11,12,7,8,20,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:41OOOO1NCCC3CCC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s6;s2s7;s6;s8;s8;s3s7;s11;s12;s14s15;s11;s12;s16;s3s4s5;s7;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302426 0.000000 3.005698 4.752209 0.000000 4.465402 5.656290 2.363492 0.000000 4.855270 6.739748 2.271064 2.350960 0.000000 1.475671 1.487822 4.426442 5.571491 6.214417 0.000000 1.479363 2.413389 2.489227 3.332333 4.358872 2.351340 0.000000 2.512427 2.522342 5.115001 5.775517 6.492682 1.549935 3.045960 0.000000 2.392612 1.475574 3.892234 4.402585 5.815058 2.371784 1.564411 3.122633 0.000000 2.430006 2.436955 5.360408 6.867705 7.189645 1.526322 3.661243 2.574981 3.653092 0.000000 3.788159 2.953297 6.327875 6.682593 7.692414 2.590894 4.051163 1.433981 3.634589 3.415641 0.000000 2.940120 3.795822 5.037949 5.618338 5.964777 2.588536 3.528382 1.435138 4.118725 3.419355 2.474021 0.000000 2.443308 3.574284 1.479752 2.764655 3.627193 3.646758 1.524976 4.527457 2.581104 4.689824 5.572132 4.861267 0.000000 4.927185 4.337580 7.223796 7.281402 8.274470 3.885479 5.106599 2.459221 4.829413 4.660590 1.417657 2.825106 6.622616 0.000000 4.325483 4.935363 6.154656 6.343848 6.741634 3.883709 4.712632 2.459492 5.194244 4.663197 2.824423 1.417688 6.051526 2.412874 0.000000 5.175882 5.186109 7.171160 7.139487 7.867038 4.425613 5.406206 2.875928 5.515283 5.211318 2.480793 2.481155 6.851095 1.411947 1.411871 0.000000 4.435598 2.772704 7.042656 7.439184 8.665864 3.082858 4.592328 2.618302 3.664242 3.671525 1.525514 3.907642 6.024432 2.502249 4.345347 3.832489 0.000000 2.761415 4.442263 4.315638 5.262448 5.022965 3.080759 3.568670 2.621102 4.625246 3.679788 3.908679 1.526071 4.543337 4.346389 2.502092 3.832664 5.232647 0.000000 6.648196 6.658338 8.434420 8.152511 8.865143 5.943711 6.798353 4.393850 6.912895 6.693378 3.871835 3.871837 8.202419 2.554917 2.554520 1.518433 5.050044 5.049304 0.000000 4.003250 5.619310 1.412122 1.257017 1.376112 5.309585 3.209687 5.669624 4.562697 6.425748 6.781556 5.399924 2.437767 7.467155 6.272023 7.258113 7.614078 4.734438 8.354417 0.000000 2.128209 3.100391 2.688429 2.858032 4.027089 2.836807 1.107328 2.953742 2.211609 4.266990 3.903112 3.118226 2.174434 4.699816 4.087686 4.797905 4.701967 3.236985 6.081735 2.930706 0.000000 3.092802 2.082368 4.102779 4.668705 6.149835 3.215378 2.242257 4.172095 1.104199 4.254781 4.626064 5.189225 2.637674 5.852166 6.295593 6.602404 4.409327 5.582651 7.989574 4.849310 3.041265 0.000000 3.200350 2.135989 4.502356 4.456029 6.156874 2.984947 2.215788 3.222904 1.106199 4.376132 3.394030 4.190879 3.293106 4.389387 5.015662 5.120084 3.410357 4.943793 6.401406 4.878259 2.355229 1.808837 0.000000 2.617858 2.638631 5.246472 6.977361 7.239550 2.160436 3.796304 3.517828 3.760810 1.102046 4.366318 4.357157 4.517226 5.677717 5.670807 6.263552 4.417711 4.399816 7.759536 6.461771 4.617363 4.093918 4.664773 0.000000 3.393570 2.719380 6.370666 7.724347 8.201615 2.169305 4.456615 2.836526 4.129970 1.102466 3.214965 3.853675 5.590128 4.421099 4.893815 5.170322 3.160104 4.420201 6.592190 7.386045 5.003578 4.714120 4.698342 1.797944 0.000000 2.735304 3.404056 5.500348 7.103976 7.103809 2.169412 4.141140 2.819353 4.463709 1.102628 3.821318 3.205995 5.114691 4.858406 4.403069 5.140909 4.384181 3.174610 6.560988 6.530613 4.599441 5.143959 5.153924 1.799467 1.786860 0.000000 2.592126 3.598241 2.056564 3.769983 4.306014 3.751173 2.169189 4.925372 2.901519 4.487545 5.987117 5.389614 1.101426 7.167472 6.688716 7.495277 6.279465 5.008951 8.914358 3.286440 3.081024 2.690893 3.831425 4.064076 5.403401 4.959438 0.000000 3.399651 4.062369 2.113378 2.425075 3.868468 4.420884 2.166720 5.184807 2.787002 5.573094 6.051738 5.583037 1.105259 7.045280 6.656715 7.329128 6.390072 5.416641 8.611985 2.548504 2.579065 2.607033 3.250767 5.405810 6.383280 6.093398 1.820150 0.000000 5.886339 4.980556 8.186595 8.117976 9.260289 4.755710 5.978905 3.446888 5.491294 5.457901 2.166868 3.922474 7.491486 1.097640 3.410156 2.169156 2.649211 5.443070 2.755846 8.401868 5.595327 6.438685 4.932363 6.445311 5.050668 5.738872 8.025299 7.827321 0.000000 4.968185 5.893437 6.435359 6.559916 6.674184 4.753266 5.368733 3.447317 6.058392 5.462007 3.921752 2.166697 6.570088 3.409999 1.097599 2.168846 5.442018 2.648231 2.754868 6.418329 4.656023 7.148707 5.905601 6.434559 5.778761 5.038370 7.247864 7.192898 4.320101 0.000000 4.459171 2.533490 6.772466 6.981852 8.447540 3.298374 4.284675 3.072323 3.099717 4.138032 2.191768 4.392564 5.621739 3.148014 4.903047 4.432013 1.103817 5.646291 5.622649 7.288587 4.427032 3.715288 2.673099 4.707216 3.791458 4.980434 5.909964 5.816469 3.250425 5.988731 0.000000 5.507230 3.863312 8.100199 8.371751 9.642748 4.138400 5.654540 3.488033 4.708507 4.591788 2.162805 4.617199 7.098299 2.555819 4.770767 3.959565 1.104648 6.034780 4.923791 8.606447 5.677570 5.417418 4.331290 5.370314 3.926538 5.220544 7.377848 7.421363 2.243392 5.838498 1.788344 0.000000 4.313466 2.538695 7.103441 7.819942 8.894846 2.878190 4.709610 2.880535 3.767145 3.046131 2.201446 4.240596 6.049886 3.344296 4.898453 4.580453 1.102202 5.385571 5.867217 7.858667 5.045032 4.375623 3.815265 3.679512 2.343321 3.858952 6.112236 6.515559 3.570383 5.973679 1.759351 1.789352 0.000000 2.509755 4.449088 3.331998 4.217363 3.938293 3.282564 2.988626 3.070871 4.293999 4.130099 4.393071 2.195085 3.738412 4.909660 3.158995 4.442660 5.642035 1.104119 5.635772 3.643881 2.559711 5.177313 4.630192 4.669398 4.993531 3.800954 4.326450 4.568203 5.995661 3.264672 5.855171 6.525836 5.841427 0.000000 2.546132 4.336028 4.382837 5.771365 5.355492 2.889239 3.722519 2.889003 4.738351 3.063678 4.244440 2.201808 4.574000 4.897687 3.338323 4.575376 5.390692 1.102651 5.858948 5.085635 3.712987 5.591546 5.266212 3.668404 3.900421 2.370513 4.797837 5.570889 5.972614 3.560669 5.858216 6.241533 5.316022 1.759124 0.000000 3.852633 5.515131 5.071401 5.863072 5.361592 4.139378 4.602293 3.491000 5.688745 4.609763 4.617504 2.161882 5.495186 4.769010 2.550644 3.954962 6.035584 1.104731 4.916600 5.313144 4.147346 6.660986 5.928515 5.360773 5.272778 3.950085 5.996821 6.340037 5.836711 2.234872 6.526364 6.727617 6.242969 1.789009 1.789610 0.000000 6.989647 6.993111 8.469980 7.877473 8.744980 6.407312 6.913632 4.881810 7.029157 7.341841 4.362335 4.369835 8.253967 3.085359 3.095195 2.176874 5.488860 5.501195 1.107615 8.221333 6.084315 8.079541 6.389496 8.366464 7.309401 7.286233 9.062574 8.538182 3.196443 3.213166 5.872884 5.380900 6.414366 5.901560 6.420094 5.387187 0.000000 7.030992 7.330797 8.716734 8.521500 8.962325 6.438775 7.306974 4.916554 7.607949 7.076371 4.630483 4.121199 8.652638 3.426347 2.718701 2.180510 5.908769 5.047271 1.104401 8.612764 6.569585 8.704923 7.192087 8.150078 7.041165 6.774659 9.357468 9.138826 3.747724 2.501513 6.547792 5.836894 6.628118 5.699008 5.850249 4.678221 1.780892 0.000000 7.321964 7.048655 9.313250 9.073060 9.878133 6.440777 7.508232 4.917649 7.435461 7.071838 4.126304 4.627887 8.965763 2.725478 3.421855 2.180945 5.056371 5.902719 1.104470 9.303153 6.875712 8.480624 6.891889 8.151202 6.800234 6.996325 9.623414 9.362862 2.513954 3.739314 5.696840 4.693896 5.866483 6.557354 6.612112 5.823248 1.780768 1.788339 0.000000 4.842670 6.908317 2.395156 3.243218 1.017216 6.256371 4.632998 6.643974 6.148508 7.042155 7.941147 6.072827 3.870841 8.580499 6.934300 8.154382 8.929205 4.938380 9.200395 2.083789 4.455186 6.475092 6.630502 7.026433 8.099776 6.850665 4.339500 4.321720 9.610735 6.829376 8.797639 9.930621 9.053751 3.923114 5.094881 5.232187 9.188776 9.225135 10.207610 0.000000 5.720627 7.532879 3.219126 2.613858 1.015772 7.016998 5.134777 7.141000 6.541451 8.059339 8.271607 6.517896 4.479794 8.722769 7.126347 8.216388 9.299244 5.626528 9.079732 2.066648 4.649809 6.901365 6.753278 8.173579 9.043547 7.955300 5.234109 4.569673 9.679985 6.957244 9.062354 10.230647 9.616382 4.557237 6.084063 5.833495 8.857737 9.139356 10.124478 1.768533 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,17,18,10,14,15,13,9,16,11,12,7,8,20,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:41OOOO1NCCC3CCC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s6;s2s7;s6;s8;s8;s3s7;s11;s12;s14s15;s11;s12;s16;s3s4s5;s7;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4817769 0.2172209 0.1804147 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= 13203 NPrTT= 66913 LenC2= 11837 LenP2D= 37659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 237 237 237 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.232321027004 -938.233641872599 -0.001320845595 -938.512502260865 -0.278860388266 -938.250466654254 0.262035606611 -938.620352393206 -0.369885738952 -938.657625759976 -0.037273366770 -938.659684796232 -0.002059036256 -938.659862415513 -0.000177619281 -938.659878723136 -0.000016307623 -938.659883224560 -0.000004501424 -938.659968370353 -0.000085145793 -938.659969032729 -0.000000662376 -938.659968881178 0.000000151551 -938.659969151462 -0.000000270284 -938.659969174691 -0.000000023228 -938.659969175656 -0.000000000965 -938.659969175761 -0.000000000105 -938.659969175783 -0.000000000023 -938.659969175774 0.000000000009 -938.659969176 19 9.341334474698e+02 -5.468394314380e+03 1.957459941142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469249. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.80D+02 8.25D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 7.52D+01 2.71D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.78D-01 8.99D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.22D-04 1.15D-03. 77 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.41D-08 1.99D-05. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.89D-13 8.58D-08. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 5.25D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.752 4.244 193.339 -21.331 8.205 151.275 296.950 3.996 340.119 -59.255 20.964 285.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3928.300S Thu May 4 18:10:17 2017 -18.80090 -18.76749 -18.76578 -18.74862 -14.03122 -10.05166 -10.00461 -9.95879 -9.95842 -9.95061 -9.91089 -9.91077 -9.90731 -9.90540 -9.88948 -9.88943 -9.88823 -9.88625 -9.87863 -9.87857 -1.00888 -0.98513 -0.92816 -0.89472 -0.84261 -0.77734 -0.73472 -0.70090 -0.69923 -0.67013 -0.62775 -0.62387 -0.61534 -0.60058 -0.56826 -0.53938 -0.53703 -0.51041 -0.50884 -0.49961 -0.46726 -0.45141 -0.44425 -0.43612 -0.42832 -0.40664 -0.39278 -0.39075 -0.38911 -0.37631 -0.37248 -0.37029 -0.36137 -0.35834 -0.35090 -0.34820 -0.34689 -0.34137 -0.33872 -0.33584 -0.33419 -0.31550 -0.31293 -0.29572 -0.28788 -0.28667 -0.28381 -0.27371 -0.25307 -0.24087 -0.23228 -0.21671 -0.21129 -0.20428 -0.20381 -0.03337 -0.02584 -0.00927 0.03064 0.04186 0.06170 0.07140 0.08232 0.09249 0.09779 0.09952 0.10438 0.10926 0.11472 0.12025 0.12472 0.12818 0.13670 0.13933 0.14760 0.14950 0.15334 0.15793 0.16314 0.16477 0.16554 0.16849 0.17136 0.17858 0.18181 0.18836 0.19356 0.20571 0.20793 0.21643 0.22142 0.23354 0.23710 0.24045 0.24124 0.25926 0.26166 0.26261 0.26898 0.27853 0.28034 0.29112 0.29905 0.30737 0.30983 0.32021 0.32337 0.33411 0.34018 0.34179 0.34642 0.35315 0.35843 0.36028 0.38009 0.38353 0.38544 0.39535 0.40035 0.40331 0.40570 0.41224 0.43440 0.43718 0.43942 0.44257 0.44865 0.45388 0.46544 0.47145 0.47778 0.48589 0.49771 0.50644 0.51778 0.52558 0.55013 0.56749 0.57479 0.57813 0.59434 0.61769 0.62613 0.64155 0.66297 0.69188 0.70361 0.72426 0.76042 0.77633 0.78134 0.78628 0.79939 0.80123 0.82970 0.83523 0.84769 0.89166 0.89667 0.90498 0.90914 0.92580 0.94041 0.94596 0.95836 0.97938 0.99076 0.99947 1.00886 1.02034 1.03952 1.05242 1.06669 1.08301 1.08446 1.09355 1.09781 1.11016 1.12437 1.13127 1.14395 1.14999 1.16830 1.18290 1.20210 1.21188 1.22979 1.24826 1.25640 1.27374 1.29557 1.31093 1.33235 1.34454 1.37129 1.39759 1.40931 1.43461 1.66206 1.75641 1.80020 1.82144 22.31972 22.34267 22.47091 22.55601 22.56434 22.61494 22.62192 22.62874 22.63843 22.65000 22.66141 22.66860 22.73065 22.74507 22.83238 31.43661 41.50928 41.53129 41.57144 41.58283 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.272512 -0.258328 -0.277710 -0.284466 -0.616963 0.154820 -0.019063 0.151451 -0.359851 -0.728838 0.318991 0.331952 -0.379520 -0.603898 -0.608492 0.482201 -0.800893 -0.804865 -0.814890 0.293699 0.265906 0.221312 0.214847 0.245842 0.227346 0.226559 0.244911 0.234475 0.234768 0.234113 0.244125 0.214027 0.230208 0.252308 0.229594 0.212659 0.234956 0.223477 0.223812 0.340658 0.341270 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 O O O O N C C C C C C C C C C C C C C C -0.272512 -0.258328 -0.277710 -0.284466 0.064965 0.154820 0.246843 0.151451 0.076308 -0.029091 0.318991 0.331952 0.099866 -0.369130 -0.374378 0.482201 -0.112533 -0.110304 -0.132645 0.293699 0.00000 -2.67174139e-01 5.98098127e-01 4.24989782e-01 1.92752321e+02 4.24361905e+00 1.93338809e+02 -2.13307565e+01 8.20510061e+00 1.51275486e+02 -0.0011 -0.0008 -0.0007 3.2790 6.1700 12.6555 20.3632 28.2400 33.8512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3375 28.1978 33.8304 44.5224 51.8607 64.1238 85.4698 114.0861 157.5477 164.4958 176.3862 184.5580 193.1933 208.7634 218.1282 223.7864 263.8438 284.5445 297.0093 299.2161 331.4057 347.3116 369.9894 389.9355 458.6079 483.6538 503.1523 515.2369 521.3273 526.4245 527.5177 551.1753 567.9274 574.0431 615.8122 625.2027 685.9132 704.2998 717.5769 752.1743 782.7119 787.6626 820.4398 866.0191 874.5513 896.4071 921.8025 934.2593 960.8354 964.4928 1008.8954 1015.6455 1023.7937 1026.3474 1034.5665 1035.5255 1041.9229 1049.1427 1051.9943 1059.3093 1062.1106 1101.3190 1129.0558 1156.0469 1181.6383 1194.3435 1236.4411 1256.5546 1263.1494 1301.3326 1303.5695 1306.6762 1314.2207 1342.9045 1348.8316 1383.4524 1390.1869 1394.7622 1399.0731 1405.4917 1413.2247 1427.5288 1430.7666 1454.5751 1455.5561 1464.3117 1469.3567 1471.0800 1472.2749 1474.2775 1477.3164 1485.3080 1579.2021 1588.1152 1617.5946 1688.0278 2973.1393 2988.7856 2991.2437 2992.7236 3005.3512 3008.7501 3025.3530 3054.0787 3063.9333 3072.5920 3075.4742 3082.1173 3086.9841 3091.3948 3110.3918 3111.5094 3114.2952 3114.7112 3118.0322 3557.6584 3716.0059 5.0532 4.4566 1.0537 4.4226 4.3278 4.4572 4.2670 3.1682 1.0892 3.9028 1.9962 1.2344 1.3177 2.8319 2.8076 2.6004 3.1170 3.6253 3.5520 3.0769 4.2118 2.7249 3.6435 3.8951 2.7327 3.3740 1.1750 3.5244 3.6883 1.1105 3.4654 4.0661 3.7177 4.1474 3.4172 5.6372 4.8689 10.5420 6.6445 3.6339 2.9537 3.6910 3.4461 1.3300 3.0705 1.3054 2.0224 2.6455 3.4781 7.0457 5.6466 1.7176 2.5322 1.7667 1.5319 1.5993 1.5557 1.6156 2.7158 2.1703 2.4748 1.9658 2.0819 2.9271 1.4603 1.6050 2.8073 1.4592 1.1906 1.4444 3.6430 1.6023 1.8121 1.4961 4.6820 1.2611 1.4562 1.2332 1.4820 1.2613 1.6991 1.7947 1.1226 1.0556 1.0644 1.0745 1.0733 1.0670 1.0539 1.1591 1.0982 1.4305 6.8163 1.2138 5.7701 7.1663 1.0382 1.0389 1.0455 1.0540 1.0796 1.0351 1.0604 1.0952 1.1068 1.0982 1.0983 1.0998 1.0980 1.0977 1.0907 1.0991 1.1044 1.0919 1.1012 1.0446 1.1058 0.0012 0.0021 0.0007 0.0052 0.0069 0.0108 0.0184 0.0243 0.0159 0.0622 0.0366 0.0248 0.0290 0.0727 0.0787 0.0767 0.1278 0.1729 0.1846 0.1623 0.2725 0.1937 0.2939 0.3489 0.3386 0.4650 0.1753 0.5512 0.5906 0.1813 0.5682 0.7278 0.7065 0.8052 0.7635 1.2982 1.3497 3.0810 2.0158 1.2113 1.0662 1.3492 1.3667 0.5877 1.3837 0.6180 1.0125 1.3605 1.8919 3.8617 3.3863 1.0439 1.5637 1.0965 0.9661 1.0104 0.9950 1.0477 1.7708 1.4349 1.6448 1.4048 1.5636 2.3048 1.2013 1.3489 2.5287 1.3575 1.1192 1.4412 3.6473 1.6119 1.8441 1.5896 5.0187 1.4220 1.6581 1.4135 1.7092 1.4680 1.9994 2.1549 1.3539 1.3158 1.3287 1.3574 1.3654 1.3605 1.3460 1.4844 1.4122 1.8594 10.0155 1.8037 8.8956 12.0311 5.4071 5.4676 5.5115 5.5621 5.7449 5.5208 5.7185 6.0186 6.1218 6.1087 6.1209 6.1553 6.1649 6.1809 6.2171 6.2696 6.3110 6.2410 6.3077 7.7900 8.9964 0.3450 0.5524 0.3207 2.2249 1.1429 5.9641 3.5877 6.5764 0.4929 4.6447 1.5511 2.3685 1.2520 1.5233 0.5727 0.4663 0.0612 1.9012 5.9389 17.6714 3.7374 0.3576 9.6736 1.9035 6.3807 9.4802 272.1941 1.3808 35.0856 50.0337 0.1679 1.1844 1.4813 1.9691 8.4829 0.9774 1.5302 42.4544 3.9059 1.3578 44.4859 15.4385 12.7631 9.8231 72.6303 0.0948 20.2536 2.0090 8.2349 108.5931 108.1348 4.6689 22.5619 10.6005 1.2960 0.7961 1.9929 20.5232 37.2496 14.5219 16.0982 27.5515 4.7900 112.7948 7.8640 10.7223 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