Gaussian 09 GINC-KIMIK2024 CBGUSER 000266870 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.28999999999974 0 1 AuxInfo=1/0/N:27,26,23,24,14,15,19,20,16,17,21,22,12,13,8,18,11,10,25,9,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s9;s9;s10;s10;s11;s11;;s12s18;s13s18;s16;s17;s14;s15;s7s21s22;s23s24;s18;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6741.inp" -scrdir="/scratch/" chk=000266870.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266870 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 26 27 27 27 2 3 6 9 7 7 8 10 25 11 28 29 12 13 14 15 16 17 19 30 20 31 23 32 24 33 21 34 22 35 19 20 27 36 37 25 38 25 39 26 40 26 41 42 43 44 45 1.4465 1.4549 1.7352 1.7161 1.2208 1.2217 1.4851 1.4396 1.4774 1.515 1.1149 1.121 1.4005 1.4007 1.4091 1.4057 1.4034 1.4038 1.3939 1.0964 1.3938 1.0964 1.3953 1.0879 1.3962 1.0976 1.3939 1.0987 1.3939 1.0908 1.4066 1.4066 1.491 1.0886 1.0888 1.4041 1.0955 1.404 1.0951 1.3989 1.0897 1.3982 1.0904 1.0877 1.0993 1.0992 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 11 11 28 1 1 12 6 6 14 8 8 16 9 9 19 9 9 20 10 10 23 10 10 24 11 11 21 11 11 22 19 19 20 12 12 18 13 13 18 16 16 25 17 17 25 14 14 26 15 15 26 7 7 21 23 23 24 18 18 18 43 43 44 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 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 25 25 25 26 26 26 27 27 27 27 27 27 3 6 9 6 9 9 8 10 10 5 25 25 11 28 29 28 29 29 12 13 13 14 15 15 16 17 17 19 30 30 20 31 31 23 32 32 24 33 33 21 34 34 22 35 35 20 27 27 18 36 36 18 37 37 25 38 38 25 39 39 26 40 40 26 41 41 21 22 22 24 42 42 43 44 45 44 45 45 119.2237 109.0983 109.7493 104.1129 110.4651 102.784 117.0843 121.5216 116.4213 124.5105 117.8202 117.6688 112.3252 109.5296 108.1438 110.4389 110.3126 105.8614 119.9723 120.2317 119.7931 118.2502 121.6076 120.1148 119.7049 120.0783 120.2168 120.2571 119.9849 119.7557 120.2343 120.0818 119.6827 119.5781 120.1766 120.2388 119.484 120.8821 119.6266 120.1876 119.7876 120.0144 120.1256 120.0858 119.784 119.5152 120.2596 120.2194 120.0889 119.8801 120.0307 120.1099 119.8516 120.0383 119.0967 120.9724 119.9306 119.1481 121.051 119.8008 120.4679 119.6506 119.8811 120.6159 119.424 119.9576 119.4743 119.3068 121.2183 119.735 120.1155 120.1492 112.599 112.668 110.6268 106.8845 106.8457 106.859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 10 10 10 1 1 8 8 4 4 5 5 6 6 28 28 29 29 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 8 8 17 17 8 8 16 16 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 20 20 27 27 19 19 27 27 19 19 19 20 20 20 16 16 38 38 17 17 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 25 25 25 25 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 10 8 10 8 10 12 13 12 13 12 13 11 28 29 11 28 29 14 15 14 15 21 22 21 22 16 17 16 17 16 17 19 30 19 30 20 31 20 31 23 32 23 32 24 33 24 33 21 34 21 34 22 35 22 35 18 36 18 36 18 37 18 37 26 40 26 40 26 41 26 41 25 38 25 38 25 39 25 39 12 36 12 36 13 37 13 37 43 44 45 43 44 45 7 22 7 22 7 21 7 21 24 42 24 42 23 42 23 42 109.4657 -44.6821 -18.8353 -172.9831 -134.0955 71.7567 -151.3797 28.0028 -17.9343 161.4482 92.648 -87.9695 -77.0007 159.8924 44.9692 78.476 -44.6309 -159.5541 -142.0457 36.0516 63.6451 -118.2576 1.2913 -178.969 -178.9459 0.7938 91.2627 -88.7347 -146.1425 33.8601 -29.4653 150.5373 179.732 0.287 0.3468 -179.0983 -179.7626 -0.1509 -0.379 179.2327 177.6684 -1.4084 -0.4583 -179.5352 -177.2831 3.6955 0.7793 -178.2421 179.3303 -1.8401 -0.6722 178.1574 -179.3486 1.431 0.654 -178.5665 -0.0293 -179.8093 179.417 -0.363 0.0937 179.9349 -179.5196 0.3217 -0.0617 -179.8535 179.0145 -0.7772 -0.5864 179.9926 178.4474 -0.9735 0.0139 179.8289 -178.813 1.002 0.0217 -179.8933 179.2444 -0.6705 -0.2554 179.5243 -179.3816 0.398 0.2232 -179.6177 179.3498 -0.4911 -150.1632 -29.1805 90.3597 30.7167 151.6995 -88.7603 -179.5932 0.6723 0.5899 -179.1447 179.5748 -0.6902 -0.5091 179.2259 0.2565 -179.9524 -179.9522 -0.1612 0.0709 -179.7201 179.4887 -0.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 16950 LenP2D= 51975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.60D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00390 0.00450 0.00662 0.00680 0.00813 0.00951 0.01452 0.01557 0.01650 0.01683 0.01865 0.01926 0.02022 0.02039 0.02044 0.02073 0.02079 0.02082 0.02090 0.02097 0.02103 0.02105 0.02109 0.02112 0.02117 0.02124 0.02127 0.02132 0.02142 0.02145 0.02155 0.02179 0.02243 0.02313 0.05728 0.06624 0.07157 0.07325 0.08686 0.09728 0.10352 0.10595 0.11261 0.12809 0.13961 0.15735 0.15917 0.15941 0.15969 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16012 0.16032 0.16119 0.16305 0.17352 0.19828 0.21550 0.21941 0.21976 0.22004 0.22046 0.22637 0.22780 0.23219 0.23611 0.23868 0.24482 0.24955 0.24994 0.25013 0.25025 0.25877 0.26604 0.26666 0.28098 0.29678 0.31597 0.31850 0.32578 0.33415 0.33513 0.33765 0.33800 0.33849 0.34003 0.34083 0.34089 0.34190 0.34245 0.34722 0.34769 0.34866 0.34958 0.34972 0.35053 0.35113 0.35192 0.36077 0.38445 0.41210 0.41288 0.41458 0.41828 0.41945 0.42291 0.44862 0.44982 0.44999 0.45082 0.45202 0.45468 0.45816 0.45875 0.45965 0.46437 0.46598 0.47754 0.49447 0.91608 0.94852 0.95096 RFO step: Lambda=-2.06307618D-08. 1 2 0.00109807 0.00000044 0.00000026 0.00000002 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 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 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 3.08849 3.08987 3.69139 3.54633 2.44032 2.44242 2.83643 2.73204 2.80446 2.88076 2.09090 2.08914 2.65295 2.65129 2.68374 2.68809 2.68551 2.68173 2.66748 2.06808 2.66952 2.06867 2.66737 2.06884 2.66775 2.06544 2.66067 2.07101 2.66076 2.07090 2.68632 2.68335 2.86745 2.07115 2.07092 2.67007 2.06550 2.66823 2.06539 2.67424 2.07015 2.67333 2.07009 2.07055 2.08560 2.08572 2.09229 2.09342 1.98030 1.88251 1.81188 1.91016 1.75555 1.91340 1.95827 2.09465 2.16293 2.06087 2.05938 2.05843 1.81805 1.84255 1.92573 1.92585 1.88327 2.06620 2.05824 2.15846 2.02809 2.16376 2.09115 2.09976 2.10341 2.07999 2.05188 2.10700 2.12418 2.05183 2.10235 2.12891 2.09740 2.06680 2.11897 2.08736 2.09569 2.09980 2.10668 2.08381 2.09269 2.11222 2.08569 2.08527 2.07217 2.10455 2.10614 2.11592 2.08118 2.08608 2.11608 2.08027 2.08683 2.07065 2.12579 2.08675 2.06632 2.13107 2.08580 2.09375 2.09178 2.09759 2.10308 2.08544 2.09467 2.07809 2.07458 2.13050 2.09313 2.09513 2.09490 1.94830 1.94849 1.93194 1.88761 1.87209 1.87193 1.73188 -0.64153 -0.56918 -2.94259 -2.54570 1.36408 -2.81305 0.30385 -0.50819 2.60871 1.39209 -1.77419 -1.41727 2.72517 0.74343 0.88686 -1.25389 3.04755 -2.03409 1.08630 1.96438 -1.19841 0.00304 -3.13293 -3.13827 0.00894 1.48234 -1.66730 -2.71564 0.41790 -0.63610 2.49744 3.12147 -0.00317 0.00609 -3.11855 -3.12415 0.00256 -0.00865 3.11805 -3.12662 0.00924 0.03524 -3.11209 -3.13899 -0.02533 -0.01932 3.09434 3.13974 0.00187 0.00609 -3.13177 -3.13906 0.00579 -0.00543 3.13942 -0.00034 -3.13950 3.12412 -0.01504 0.00555 -3.13854 -3.12092 0.01818 -0.02609 3.12672 3.12142 -0.00896 -0.00562 3.13367 -3.11922 0.02007 -0.00229 -3.13981 3.13556 -0.00197 0.00097 3.14073 3.13930 -0.00412 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-0.00004 0.00001 -0.00002 0.00006 0.00009 0.00000 0.00003 -0.00008 -0.00001 -0.00002 0.00006 0.00006 -0.00001 0.00006 -0.00001 3.08846 3.08984 3.69132 3.54657 2.44030 2.44242 2.83625 2.73197 2.80435 2.88084 2.09091 2.08917 2.65292 2.65126 2.68376 2.68811 2.68551 2.68172 2.66750 2.06808 2.66954 2.06866 2.66737 2.06883 2.66774 2.06543 2.66065 2.07100 2.66076 2.07090 2.68632 2.68335 2.86745 2.07114 2.07091 2.67012 2.06550 2.66825 2.06539 2.67423 2.07015 2.67334 2.07009 2.07055 2.08560 2.08572 2.09229 2.09345 1.98012 1.88256 1.81195 1.91009 1.75564 1.91343 1.95821 2.09485 2.16286 2.06092 2.05941 2.05854 1.81810 1.84264 1.92562 1.92583 1.88315 2.06611 2.05824 2.15855 2.02808 2.16381 2.09110 2.09983 2.10337 2.07996 2.05183 2.10699 2.12424 2.05177 2.10241 2.12890 2.09744 2.06673 2.11900 2.08737 2.09571 2.09976 2.10668 2.08388 2.09262 2.11224 2.08566 2.08528 2.07220 2.10454 2.10614 2.11591 2.08119 2.08607 2.11608 2.08028 2.08683 2.07071 2.12576 2.08671 2.06636 2.13105 2.08578 2.09374 2.09179 2.09760 2.10308 2.08546 2.09465 2.07814 2.07462 2.13041 2.09313 2.09514 2.09488 1.94832 1.94849 1.93196 1.88759 1.87209 1.87191 1.73177 -0.64190 -0.56926 -2.94293 -2.54577 1.36375 -2.81186 0.30501 -0.50697 2.60990 1.39341 -1.77290 -1.41760 2.72488 0.74322 0.88666 -1.25404 3.04749 -2.03307 1.08718 1.96521 -1.19772 0.00296 -3.13299 -3.13828 0.00896 1.48152 -1.66819 -2.71642 0.41706 -0.63712 2.49636 3.12150 -0.00316 0.00615 -3.11851 -3.12420 0.00254 -0.00874 3.11800 -3.12667 0.00907 0.03532 -3.11213 -3.13895 -0.02533 -0.01942 3.09420 3.13976 0.00190 0.00618 -3.13169 -3.13903 0.00586 -0.00546 3.13943 -0.00035 -3.13954 3.12413 -0.01506 0.00561 -3.13848 -3.12089 0.01821 -0.02607 3.12666 3.12155 -0.00889 -0.00559 3.13369 -3.11915 0.02014 -0.00234 -3.13988 3.13550 -0.00204 0.00091 3.14074 3.13921 -0.00415 -0.00241 3.13677 -3.11715 0.02203 -0.00030 -3.13940 3.11441 -0.02468 -2.63918 -0.52404 1.55992 0.52979 2.64493 -1.55430 -3.13812 -0.00237 -0.00049 3.13527 3.13884 0.00308 -0.00103 -3.13680 0.00099 -3.13204 3.13140 -0.00163 0.01490 -3.13526 -3.12437 0.00866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.003957 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.835814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 26 27 27 27 2 3 6 9 7 7 8 10 25 11 28 29 12 13 14 15 16 17 19 30 20 31 23 32 24 33 21 34 22 35 19 20 27 36 37 25 38 25 39 26 40 26 41 42 43 44 45 1.6344 1.6351 1.9534 1.8766 1.2914 1.2925 1.501 1.4457 1.4841 1.5244 1.1065 1.1055 1.4039 1.403 1.4202 1.4225 1.4211 1.4191 1.4116 1.0944 1.4126 1.0947 1.4115 1.0948 1.4117 1.093 1.408 1.0959 1.408 1.0959 1.4215 1.42 1.5174 1.096 1.0959 1.4129 1.093 1.412 1.093 1.4151 1.0955 1.4147 1.0954 1.0957 1.1037 1.1037 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 11 11 28 1 1 12 6 6 14 8 8 16 9 9 19 9 9 20 10 10 23 10 10 24 11 11 21 11 11 22 19 19 20 12 12 18 13 13 18 16 16 25 17 17 25 14 14 26 15 15 26 7 7 21 23 23 24 18 18 18 43 43 44 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 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 25 25 25 26 26 26 27 27 27 27 27 27 3 6 9 6 9 9 8 10 10 5 25 25 11 28 29 28 29 29 12 13 13 14 15 15 16 17 17 19 30 30 20 31 31 23 32 32 24 33 33 21 34 34 22 35 35 20 27 27 18 36 36 18 37 37 25 38 38 25 39 39 26 40 40 26 41 41 21 22 22 24 42 42 43 44 45 44 45 45 119.9439 113.4628 107.8599 103.813 109.4443 100.5856 109.6299 112.2008 120.0146 123.9269 118.0794 117.9938 117.9392 104.1667 105.5703 110.3364 110.3432 107.9036 118.3847 117.9285 123.6706 116.2008 123.9741 119.8141 120.3076 120.5163 119.1745 117.5639 120.7223 121.7064 117.561 120.4558 121.9775 120.1723 118.4188 121.4081 119.5967 120.0741 120.3098 120.7039 119.3934 119.9024 121.0212 119.5011 119.4774 118.7268 120.5821 120.673 121.2335 119.243 119.5233 121.2427 119.1907 119.5665 118.6392 121.7987 119.5617 118.3915 122.1011 119.5073 119.9633 119.8503 120.1833 120.4973 119.487 120.0156 119.0659 118.8647 122.0686 119.9273 120.042 120.0289 111.6295 111.6403 110.6922 108.1522 107.2627 107.2536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 10 10 10 1 1 8 8 4 4 5 5 6 6 28 28 29 29 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 8 8 17 17 8 8 16 16 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 20 20 27 27 19 19 27 27 19 19 19 20 20 20 16 16 38 38 17 17 39 39 14 14 40 40 15 15 41 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 25 25 25 25 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 8 10 8 10 8 10 12 13 12 13 12 13 11 28 29 11 28 29 14 15 14 15 21 22 21 22 16 17 16 17 16 17 19 30 19 30 20 31 20 31 23 32 23 32 24 33 24 33 21 34 21 34 22 35 22 35 18 36 18 36 18 37 18 37 26 40 26 40 26 41 26 41 25 38 25 38 25 39 25 39 12 36 12 36 13 37 13 37 43 44 45 43 44 45 7 22 7 22 7 21 7 21 24 42 24 42 23 42 23 99.2291 -36.757 -32.6116 -168.5977 -145.8581 78.1558 -161.1762 17.4093 -29.1172 149.4683 79.7608 -101.6538 -81.2033 156.1407 42.5955 50.8131 -71.8428 174.6119 -116.5449 62.2403 112.5509 -68.6639 0.1741 -179.5038 -179.8097 0.5124 84.9321 -95.5293 -155.5948 23.9438 -36.4459 143.0927 178.8472 -0.1814 0.349 -178.6796 -179.0004 0.1467 -0.4958 178.6513 -179.1421 0.5292 2.019 -178.3097 -179.8509 -1.4512 -1.1072 177.2925 179.8938 0.1074 0.349 -179.4374 -179.8549 0.3319 -0.3111 179.8757 -0.0196 -179.8803 178.9989 -0.8618 0.3178 -179.8249 -178.8154 1.0419 -1.4946 179.1477 178.8441 -0.5136 -0.322 179.5459 -178.7179 1.15 -0.131 -179.898 179.6544 -0.1127 0.0556 179.9507 179.8688 -0.2361 -0.1372 179.7231 -178.5986 1.2618 -0.0168 -179.8736 178.4431 -1.4137 -151.1626 -29.973 89.43 30.4062 151.5957 -89.0012 -179.8008 -0.1337 -0.0284 179.6387 179.8389 0.1711 -0.059 -179.7268 0.0611 -179.4521 179.4167 -0.0966 0.8504 -179.6363 -179.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,14,15,19,20,16,17,21,22,12,13,8,18,11,10,25,9,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s9;s9;s10;s10;s11;s11;;s12s18;s13s18;s16;s17;s14;s15;s7s21s22;s23s24;s18;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446497 0.000000 1.454931 2.502829 0.000000 7.284411 6.836959 6.983316 0.000000 7.690787 7.230938 7.704853 2.161699 0.000000 1.735214 2.597268 2.521698 7.146659 7.128001 0.000000 6.883205 6.470455 6.749622 1.220775 1.221739 6.497030 0.000000 2.750143 3.625297 2.803453 6.435720 6.433483 1.485146 5.774672 0.000000 1.716122 2.591339 2.609190 8.997497 9.343023 2.697014 8.577992 3.926772 0.000000 2.774093 3.123697 3.874907 7.617015 7.223210 1.439634 6.807793 2.486151 3.353241 0.000000 3.391631 3.760705 3.358307 4.949590 4.945970 2.492037 4.259763 1.514997 4.914824 3.193888 0.000000 2.703301 3.829029 2.955630 9.826434 10.289324 3.516195 9.462206 4.441129 1.400488 4.354257 5.615924 0.000000 2.706959 2.979535 3.877597 9.721996 9.906584 3.471728 9.243572 4.892159 1.400700 3.583323 5.788781 2.423368 0.000000 3.963202 4.499517 4.928289 8.565978 7.943712 2.445076 7.656200 3.082619 4.203296 1.409084 3.984843 4.943175 4.352652 0.000000 3.204101 2.890150 4.495219 7.497543 7.024345 2.483932 6.694074 3.572082 3.812116 1.405735 3.823211 5.062546 3.650603 2.439115 0.000000 3.575731 3.785765 3.134010 4.134029 4.724434 3.338454 3.763046 2.524241 5.241409 4.273065 1.403375 5.884297 6.220035 5.248218 4.712378 0.000000 4.461583 4.574405 4.682957 4.725758 4.128278 3.321566 3.762044 2.529355 5.912023 3.453285 1.403796 6.738197 6.574639 4.022603 3.848935 2.433733 0.000000 4.520903 5.191392 5.208426 11.799255 12.084271 5.192564 11.363079 6.401628 2.804794 5.458925 7.586361 2.426404 2.426606 5.801569 5.853524 8.009991 8.502588 0.000000 4.000298 4.972711 4.338862 11.203586 11.622083 4.706240 10.823154 5.693864 2.423163 5.309401 6.937795 1.393924 2.798859 5.691099 5.954290 7.269943 7.997738 1.406583 0.000000 4.002572 4.350472 5.014245 11.111723 11.283435 4.672588 10.631811 6.052844 2.423002 4.695512 7.078522 2.798447 1.393845 5.184277 4.807446 7.544839 7.859664 1.406599 2.430315 0.000000 4.739386 4.619089 4.354975 2.741839 3.576779 4.570617 2.489097 3.808552 6.448066 5.297857 2.424794 7.178265 7.322331 6.287184 5.483028 1.393890 2.810810 9.246708 8.564703 8.685989 0.000000 5.441994 5.287632 5.579862 3.575589 2.735726 4.557830 2.486902 3.811610 7.006601 4.657839 2.424448 7.896792 7.627074 5.301132 4.756770 2.809736 1.393940 9.678527 9.193525 8.961932 2.446709 0.000000 5.111254 5.398985 6.210944 9.317628 8.435319 3.725617 8.323300 4.396113 5.215429 2.423521 5.088817 6.032679 5.035422 1.395326 2.803154 6.376597 4.825718 6.463593 6.606999 5.707480 7.271277 5.949899 0.000000 4.551121 4.164138 5.875302 8.359081 7.588830 3.750362 7.460470 4.750613 4.904309 2.420219 4.967167 6.126312 4.442194 2.799956 1.396200 5.949780 4.687345 6.504074 6.828455 5.364035 6.597847 5.479573 2.419149 0.000000 5.549214 5.300602 5.434653 2.314398 2.313370 5.059493 1.477397 4.297329 7.231139 5.447848 2.782387 8.079328 7.954145 6.298707 5.494888 2.412042 2.412650 10.006754 9.436992 9.329517 1.404111 1.404027 7.078603 6.384600 0.000000 5.355724 5.268663 6.615090 9.229729 8.276486 4.238846 8.240374 5.090229 5.516685 2.800263 5.509884 6.555899 5.077441 2.425571 2.427511 6.683712 5.122925 6.790923 7.127274 5.791572 7.414111 6.036395 1.398917 1.398217 7.123434 0.000000 6.011793 6.640190 6.657559 13.288809 13.553497 6.624085 12.847807 7.812336 4.295708 6.792111 9.042098 3.792140 3.791905 6.975942 7.155777 9.491233 9.930748 1.490955 2.512968 2.512476 10.736018 11.128273 7.486760 7.647013 11.489253 7.807773 0.000000 3.681215 4.576812 3.817808 7.028462 6.757833 2.134445 6.248804 1.114948 4.589316 2.660910 2.172107 4.994307 5.453744 2.711685 3.902489 3.383971 2.694542 6.788439 6.113063 6.494398 4.546858 4.056928 3.966800 4.854071 4.800071 4.886849 8.116501 0.000000 2.842494 3.963693 2.362169 6.747147 7.035262 2.121164 6.246711 1.121050 3.906465 3.390538 2.175116 4.102081 5.093235 3.941334 4.500713 2.667851 3.406622 6.300306 5.381064 6.171852 4.037248 4.561655 5.313839 5.738445 4.798114 6.082066 7.689953 1.784123 0.000000 2.856704 4.152114 2.562136 9.500938 10.087740 3.599932 9.197983 4.173041 2.167540 4.698191 5.345174 1.096393 3.417704 5.275766 5.561015 5.492367 6.581396 3.419161 2.159187 3.894794 6.813552 7.722693 6.500896 6.729780 7.812548 7.143925 4.670580 4.747038 3.578207 0.000000 2.864539 2.632813 4.221480 9.308948 9.380395 3.522515 8.793764 4.993103 2.168785 3.339325 5.665600 3.418357 1.096414 4.246029 2.995206 6.118480 6.279886 3.418823 3.895241 2.158351 7.083439 7.223636 4.748750 3.677407 7.581189 4.509012 4.669333 5.576741 5.392072 4.324905 0.000000 4.238272 5.057858 4.952105 8.895362 8.345917 2.657753 8.009669 2.947182 4.398025 2.170272 4.093353 4.845998 4.772445 1.087877 3.425245 5.365530 4.272188 5.863512 5.563863 5.499071 6.503976 5.630749 2.158541 3.887767 6.603434 3.411613 6.992343 2.307248 3.609146 5.020278 4.891829 0.000000 2.909095 2.138678 4.176174 6.949016 6.692417 2.739280 6.267439 3.808946 3.749387 2.182847 3.801210 5.095715 3.619866 3.439471 1.097630 4.386001 3.958831 5.994887 6.071252 4.894627 5.032379 4.662152 3.900514 2.160867 5.149365 3.417738 7.348104 4.397338 4.636393 5.571154 2.844238 4.340670 0.000000 3.215142 3.619112 2.384668 4.810987 5.697934 3.397056 4.650457 2.724357 4.805110 4.585490 2.169894 5.279675 5.921714 5.607030 5.109178 1.098661 3.427148 7.522627 6.671885 7.191967 2.163808 3.908150 6.839795 6.443206 3.411960 7.204638 8.988980 3.707466 2.456264 4.774299 5.970522 5.639147 4.724459 0.000000 4.800585 4.986849 5.219651 5.689149 4.794510 3.373446 4.639522 2.734808 6.039320 3.133240 2.166977 6.865175 6.575895 3.360963 3.607991 3.421861 1.090820 8.437820 8.024450 7.777236 3.901511 2.154891 3.995660 4.208186 3.403536 4.384088 9.805876 2.511083 3.744440 6.800429 6.269712 3.622241 4.004175 4.326195 0.000000 4.857353 5.924810 4.950389 11.906350 12.395336 5.505594 11.561454 6.321053 3.408511 6.197535 7.618771 2.154090 3.887474 6.471823 6.950182 7.909970 8.732940 2.167084 1.088629 3.418557 9.231950 9.949614 7.419540 7.832450 10.163394 8.050156 2.724703 6.677110 5.861407 2.480427 4.983841 6.197485 7.094490 7.237960 8.767351 0.000000 4.860742 4.979054 5.978295 11.752317 11.825704 5.453965 11.241237 6.888194 3.408405 5.242310 7.845228 3.887223 2.153844 5.663307 5.133706 8.355070 8.506661 2.167309 3.418756 1.088785 9.431246 9.566173 5.944791 5.439912 9.985237 5.840530 2.724090 7.288515 7.113039 4.983555 2.478754 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6.224237 5.449677 7.200957 6.248732 0.000000 4.673726 4.239888 6.104627 7.264425 6.737449 3.802440 6.459888 4.602585 5.297208 2.449480 4.470725 6.421270 5.087491 2.825901 1.411711 5.145718 4.323083 7.119222 7.240672 6.103125 5.620973 4.874303 2.449792 0.000000 5.784812 5.478249 5.931928 2.382048 2.381919 5.211946 1.484056 4.335289 7.574972 5.321907 2.810862 8.437391 8.184042 6.550433 4.684428 2.426060 2.422144 10.309316 9.782924 9.568334 1.412942 1.411967 7.129750 5.480169 0.000000 5.360729 5.202099 6.824506 8.567068 7.850680 4.275651 7.680084 5.209040 5.583656 2.832264 5.375467 6.545979 5.281535 2.447507 2.453825 6.255562 5.163089 6.947636 7.159386 6.038146 6.855745 5.868374 1.415147 1.414666 6.663522 0.000000 6.191845 6.860227 6.901382 13.573513 13.945479 6.857085 13.154475 8.166091 4.315632 7.020225 9.378881 3.856709 3.857352 6.599989 7.894737 9.773954 10.332704 1.517392 2.553062 2.552863 11.015071 11.519201 7.160837 8.349710 11.808823 8.023074 0.000000 3.747207 4.812548 3.886065 7.135783 6.825289 2.071256 6.289124 1.106458 4.811287 2.847082 2.172674 5.047892 5.819446 3.456565 3.762480 3.434588 2.677151 7.081363 6.246826 6.877406 4.605857 4.069212 4.645296 4.880998 4.832099 5.247505 8.456375 0.000000 2.767011 3.971011 2.298391 6.845006 7.115714 2.089482 6.288210 1.105526 4.112704 3.422109 2.172058 4.315485 5.315657 4.365573 4.221515 2.725637 3.392527 6.630675 5.674566 6.459184 4.100069 4.576340 5.684738 5.575861 4.830954 6.193147 8.077556 1.788438 0.000000 2.942121 4.440708 2.763071 10.047895 10.527534 3.521211 9.636657 4.235034 2.176775 4.593206 5.568733 1.094382 3.457885 4.858314 5.729362 5.910901 6.755597 3.467951 2.194081 3.930314 7.290291 7.997629 6.154134 6.851853 8.204459 7.040665 4.745404 4.616259 3.728578 0.000000 2.925410 2.597835 4.374640 9.246436 9.714597 3.931421 8.909158 5.307702 2.173416 3.735428 5.916292 3.456415 1.094692 4.129379 3.917770 6.042859 6.799409 3.469444 3.930453 2.198145 6.998558 7.668603 4.672320 4.467731 7.736120 4.825616 4.749047 5.999940 5.548126 4.345827 0.000000 4.022388 4.941101 5.072871 9.453218 9.028813 2.601109 8.597590 3.655250 3.780007 2.166867 4.760227 4.067589 4.165628 1.094782 3.440956 5.859811 5.102690 4.992920 4.668163 4.750724 7.010074 6.386416 2.191237 3.920297 7.213145 3.449137 6.122308 3.399419 4.299274 4.310298 4.470522 0.000000 3.237399 2.656090 4.421694 5.671690 5.687664 2.789726 5.050140 3.270370 4.526675 2.185465 2.829521 5.694472 4.704861 3.450181 1.092981 3.120026 3.165756 6.973505 6.814295 6.022155 3.665330 3.707521 3.929921 2.178288 3.908324 3.444572 8.399231 3.962242 4.072023 5.920343 4.115546 4.340599 0.000000 3.088628 3.235052 2.675859 4.850496 5.781045 3.420199 4.667194 2.752101 4.945233 4.308154 2.179316 5.630192 5.844140 5.659427 4.303472 1.095931 3.440908 7.730733 7.028479 7.200045 2.172998 3.933595 6.732178 5.643913 3.423667 6.726905 9.242911 3.768518 2.543227 5.288774 5.677208 6.007622 3.537649 0.000000 5.188141 5.594165 5.622043 5.774140 4.839023 3.574695 4.659275 2.756395 6.505025 3.468865 2.178642 7.097707 7.197191 4.162670 3.530636 3.441931 1.095875 8.875384 8.285452 8.369113 3.927819 2.168411 4.767829 4.240880 3.417661 4.803264 10.263410 2.452235 3.705620 6.853525 7.029884 4.621950 3.604184 4.344870 0.000000 4.997004 6.204836 5.164938 12.404649 12.812862 5.535942 11.970346 6.517531 3.403844 6.205960 7.894586 2.169171 3.932155 5.990430 7.356630 8.318566 8.967405 2.181170 1.096003 3.438954 9.678076 10.247046 7.002865 8.186944 10.541772 8.039630 2.756391 6.734292 6.167915 2.522321 5.026394 5.277465 7.755587 7.719767 8.916548 0.000000 4.990140 5.056615 6.183003 11.768559 12.155748 5.805581 11.395600 7.261302 3.403361 5.599387 8.145031 3.932100 2.169469 5.412060 6.052662 8.415959 9.001054 2.180123 3.439390 1.095882 9.463690 9.993502 5.738917 6.325453 10.183960 6.188462 2.757476 7.748230 7.412749 5.026161 2.527077 5.404585 6.484481 7.994883 9.052244 4.346562 0.000000 5.324653 4.841347 5.149612 2.437121 3.978486 5.495114 2.695522 4.744163 7.187429 5.935947 3.459445 8.049640 7.833835 7.326746 5.376017 2.190635 3.924623 9.972013 9.420913 9.240581 1.093013 3.451181 8.099821 6.399212 2.171391 7.697530 11.483164 5.574239 4.832112 7.795468 7.394512 7.912000 4.374874 2.530352 5.020492 10.180264 9.880937 0.000000 6.762488 6.654546 7.136621 3.971719 2.426741 5.595272 2.689377 4.748363 8.338226 5.363995 3.462300 9.135860 8.890571 6.250085 4.788048 3.930282 2.193774 10.884043 10.392068 10.179413 3.450899 1.092957 6.567670 5.214697 2.169881 6.099462 12.320113 4.786462 5.531973 8.929812 8.479865 6.924063 4.435979 5.026192 2.528245 11.114238 10.756613 4.335377 0.000000 5.899716 6.261584 7.239279 10.268787 9.492565 4.607738 9.317873 5.630409 5.600736 3.445990 6.289829 6.158718 5.395664 2.175251 3.932675 7.388417 6.187479 6.309774 6.481591 5.767954 8.252530 7.188624 1.095476 3.443792 8.143144 2.182098 7.161036 5.362570 6.497568 6.641450 5.349683 2.527358 5.025357 7.744428 5.569539 7.166246 5.981848 9.170224 7.434299 0.000000 5.365810 4.638989 6.770965 6.933273 6.396562 4.697052 6.188592 5.372351 6.102091 3.440750 4.975083 7.311268 5.793757 3.921253 2.171482 5.454451 4.712327 7.946495 8.141319 6.827985 5.672548 4.958704 3.442670 1.095444 5.424980 2.179838 9.162879 5.726012 6.330695 7.760044 5.025754 5.015543 2.502609 6.007696 4.758615 9.124825 6.948466 6.352468 5.198899 4.349685 0.000000 6.407488 6.138583 7.898653 9.199271 8.346769 5.371124 8.298584 6.277381 6.543423 3.927945 6.366715 7.508266 6.099356 3.440404 3.444793 7.224334 6.025242 7.677418 8.016761 6.730532 7.713221 6.594542 2.180754 2.180181 7.408804 1.095685 8.635016 6.272622 7.277310 8.056779 5.587844 4.358363 4.347700 7.737342 5.623130 8.892992 6.732677 8.533268 6.687838 2.514455 2.510981 0.000000 6.687311 7.190608 7.590366 13.896408 14.175683 7.245702 13.443672 8.636008 4.839134 7.191035 9.787661 4.617524 4.113111 6.653360 7.964166 10.228478 10.644692 2.180621 3.429126 2.719893 11.418488 11.797194 6.999381 8.234812 12.132060 7.795612 1.103653 8.903042 8.673376 5.579140 4.839686 6.264684 8.540352 9.774441 10.531563 3.752474 2.516799 11.910963 12.541341 6.905540 9.001732 8.284716 0.000000 6.688377 7.549944 7.269000 14.121097 14.411621 7.158840 13.647035 8.388704 4.838390 7.394059 9.702883 4.109905 4.618863 6.856356 8.404238 10.194857 10.633531 2.180802 2.717549 3.429934 11.491244 11.886598 7.460240 8.885086 12.256737 8.464057 1.103714 8.558092 8.262598 4.831736 5.583697 6.222588 8.965652 9.681756 10.484970 2.511959 3.755288 12.012803 12.669550 7.358143 9.769189 9.086463 1.787518 0.000000 6.643546 7.223401 7.226001 14.011133 14.538535 7.552035 13.682300 8.822896 4.806853 7.803659 9.995412 4.344044 4.341830 7.516703 8.613210 10.259140 11.030461 2.171551 3.077655 3.074565 11.478595 12.179987 8.115368 9.120734 12.362986 8.900398 1.107194 9.200115 8.642484 5.186846 5.186280 7.081630 9.017063 9.636663 11.044002 3.185622 3.182521 11.857936 13.027395 8.179671 9.879384 9.521926 1.780216 1.780161 0.000000 0.3676895 0.0916323 0.0816386 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= 290 291 291 292 293 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 16789 LenP2D= 51289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 294 294 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1578.63997550173 -1578.53322810084 0.106747400891 -1579.19562015763 -0.662392056790 -1579.13691206518 0.058708092442 -1579.38579113626 -0.248879071074 -1579.45661832151 -0.070827185249 -1579.45784705572 -0.001228734217 -1579.46431077771 -0.006463721980 -1579.46560841950 -0.001297641794 -1579.46565772436 -0.000049304856 -1579.46566419702 -0.000006472663 -1579.46563087411 0.000033322912 -1579.46563936982 -0.000008495717 -1579.46563704323 0.000002326595 -1579.46563951299 -0.000002469761 -1579.46563971663 -0.000000203640 -1579.46563972318 -0.000000006554 -1579.46563972375 -0.000000000567 -1579.46563972393 -0.000000000179 -1579.46563972386 0.000000000073 -1579.46563972 20 1.575190271356e+03 -8.903793541245e+03 3.147295836461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. 3.71701710e+00 -9.12892795e-01 -1.94043707e+00 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 16 8 8 8 8 7 7 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 0.043512398 -0.061626880 -0.083744279 -0.040381917 -0.064775888 0.169631049 -0.051700770 0.159542628 -0.044351529 -0.023638072 0.079026093 0.049176552 -0.049851186 -0.081237481 -0.007742342 -0.019669090 -0.030265591 -0.037192751 0.059328105 0.001537665 -0.033835778 0.003188846 0.017377229 -0.012326248 0.063686953 -0.003684735 -0.008444535 0.006451654 0.014151171 0.002332568 0.008667850 0.001364522 -0.009409441 -0.011343476 0.013024817 -0.008505801 -0.011186834 -0.011838365 0.011318947 0.000143653 0.003371651 -0.002912118 -0.004425379 0.004299589 0.013256558 0.004944470 0.010818915 0.002268324 0.001366847 -0.004964373 -0.002171413 0.005371434 -0.002034582 -0.001950848 0.000625323 0.000154772 0.000184877 0.001461017 0.000087390 -0.000610123 -0.008156182 0.008444625 0.008928733 -0.011298477 -0.010101779 0.002579370 -0.000165765 -0.005016132 -0.010322865 0.000538461 -0.007500411 0.007322580 0.009632687 0.000173309 -0.004664427 0.001542859 -0.010974064 0.002164041 0.014252465 -0.000973334 -0.001879200 0.004102854 0.000246973 0.007966530 -0.002203618 -0.008992465 0.004043834 -0.001257509 -0.000564341 0.001123244 -0.000544869 0.001556790 0.000073983 0.001376687 0.003237372 -0.003756613 0.000418915 -0.000475785 -0.004400205 -0.001574577 -0.002811405 -0.000989107 0.000706475 -0.001894686 -0.002495473 0.002153017 0.002625494 -0.002664584 0.002190036 -0.003151272 0.001518519 -0.000849352 -0.001662810 -0.000676174 -0.000463173 0.001527347 0.000705293 0.000844067 -0.001946105 -0.003668760 -0.000538638 -0.001741083 0.003144365 0.000729780 -0.005245939 -0.000000282 -0.000063920 -0.003268409 0.001365877 -0.000252713 0.002359312 -0.002773139 0.002328661 0.001820251 0.002382796 0.169631049 0.028661071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.55272004999 -1579.55276896365 -0.000048913666 -1579.55276347943 0.000005484224 -1579.55276927312 -0.000005793690 -1579.55276939520 -0.000000122077 -1579.55276943308 -0.000000037880 -1579.55276944146 -0.000000008384 -1579.55276944179 -0.000000000334 -1579.55276944177 0.000000000025 -1579.55276944185 -0.000000000076 -1579.55276944 10 1.572766389113e+03 -8.772640621106e+03 3.083749900524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V -88.298286 -18.796851 -18.796594 -18.775000 -18.773587 -14.207382 -14.049807 -9.974485 -9.967965 -9.959333 -9.953906 -9.948257 -9.943407 -9.942430 -9.942028 -9.937388 -9.935427 -9.934950 -9.934193 -9.932979 -9.928064 -9.925252 -9.925003 -9.924296 -9.922228 -9.921887 -9.914076 -7.889757 -5.909788 -5.907907 -5.906647 -1.105625 -0.977475 -0.950157 -0.885557 -0.861540 -0.816291 -0.815172 -0.784481 -0.747698 -0.739787 -0.708904 -0.704874 -0.694561 -0.692365 -0.678090 -0.653516 -0.620279 -0.600331 -0.582453 -0.578702 -0.565167 -0.552581 -0.541767 -0.530533 -0.500125 -0.496304 -0.475649 -0.465033 -0.464803 -0.451736 -0.450698 -0.447656 -0.438382 -0.431342 -0.424027 -0.421261 -0.414604 -0.409966 -0.407454 -0.404144 -0.400451 -0.396493 -0.394507 -0.390337 -0.367626 -0.363477 -0.358686 -0.349135 -0.345972 -0.343394 -0.341745 -0.332302 -0.329984 -0.324342 -0.320063 -0.279160 -0.266317 -0.262012 -0.259197 -0.256369 -0.254800 -0.253277 -0.251075 -0.250327 -0.248641 -0.239865 -0.234682 -0.233545 -0.217130 -0.135559 -0.112876 -0.083542 -0.068421 -0.064851 -0.055981 -0.052883 -0.045874 -0.026348 -0.006510 0.007427 0.057778 0.066083 0.068347 0.075502 0.081144 0.088978 0.092987 0.099140 0.103995 0.112369 0.116635 0.121521 0.126112 0.128017 0.131831 0.135729 0.137657 0.139908 0.142993 0.147277 0.148811 0.153235 0.158371 0.159626 0.164930 0.167756 0.178137 0.186758 0.193952 0.196832 0.207268 0.211724 0.215174 0.218478 0.227282 0.237743 0.246436 0.249457 0.252735 0.263683 0.267032 0.273891 0.285191 0.288436 0.292003 0.297627 0.304516 0.311053 0.312807 0.314430 0.320865 0.325389 0.327040 0.331690 0.333886 0.336380 0.340653 0.345497 0.346554 0.349848 0.352758 0.359702 0.363030 0.367646 0.369350 0.373220 0.377509 0.379412 0.385826 0.387165 0.392784 0.395455 0.401249 0.408769 0.414843 0.421144 0.426648 0.427612 0.433747 0.437662 0.449400 0.457837 0.462165 0.476800 0.481618 0.488603 0.501466 0.508809 0.519114 0.525892 0.535621 0.541611 0.557630 0.565908 0.584166 0.587674 0.595241 0.596875 0.600985 0.602723 0.603030 0.607227 0.625127 0.631027 0.638803 0.650950 0.658693 0.670430 0.673938 0.677086 0.683064 0.694144 0.701945 0.712039 0.721720 0.731110 0.739409 0.747125 0.757871 0.785745 0.792101 0.808493 0.826079 0.829932 0.839654 0.849009 0.859828 0.869489 0.884425 0.888282 0.900084 0.904376 0.916397 0.918875 0.932989 0.942975 0.967809 0.977340 0.984151 0.991704 1.007866 1.021450 1.026082 1.046798 1.049661 1.058509 1.069170 1.072176 1.074614 1.099440 1.114991 1.128945 1.159133 1.175202 1.195261 1.207855 1.241070 1.250657 1.260311 1.312200 1.330663 1.347207 1.364336 1.404911 1.412687 1.428719 1.460420 1.489414 1.518133 1.547648 1.616700 1.743449 5.100544 5.157243 5.185500 7.420732 22.254166 22.273130 22.306024 22.502005 22.515215 22.523658 22.546639 22.549905 22.557103 22.588036 22.595996 22.617536 22.629273 22.651530 22.667108 22.677542 22.690936 22.751562 22.756684 22.761768 31.347174 31.522089 41.431076 41.447999 41.451736 41.556308 191.666985 121.097980 29.116808 29.116915 29.118788 29.118669 22.046844 22.047796 15.954741 15.953251 15.956064 15.956819 15.956790 15.954551 15.955049 15.954521 15.954164 15.954124 15.955000 15.954972 15.954402 15.954203 15.956236 15.954536 15.956021 15.955252 15.954617 15.955946 18.406670 17.468558 17.474422 17.476778 2.496907 2.563142 2.819840 2.848488 1.847169 1.560629 1.555425 1.549919 1.785913 1.696486 1.623840 1.632538 1.681771 1.623295 2.004359 1.788890 2.096527 1.897070 1.465307 1.474297 1.457767 1.597400 1.702061 1.491486 1.356981 1.917363 1.595738 1.614160 1.676373 1.562332 1.800118 1.487101 1.463234 1.464406 1.999539 1.413676 1.386224 1.448803 1.184794 1.928399 1.249566 0.935348 1.839604 1.203274 1.313329 1.198789 1.451111 1.242602 1.093660 1.475021 1.129165 1.397869 1.349340 1.398753 1.369585 1.843795 2.260791 1.889793 1.381542 1.438884 1.372632 2.292777 1.578379 1.788176 2.125289 1.346820 2.580037 1.709820 1.976187 2.437729 2.861858 1.955395 1.398395 1.406419 1.805039 1.493239 1.820323 2.565871 2.721757 2.851878 2.503561 1.770737 1.783970 1.131891 1.682878 1.333141 1.227982 1.877685 1.450904 1.428572 1.137644 1.327838 1.286759 1.195406 1.288653 1.356159 1.281209 1.230111 1.434474 1.353596 1.659589 1.540894 1.543011 1.511937 1.724509 1.549051 0.863893 1.690084 1.548443 1.196929 1.704282 1.544592 1.567640 1.368909 1.365430 1.300657 1.125381 1.343446 1.377895 1.335481 1.471760 1.660460 1.435227 1.524698 1.793810 1.785684 1.578026 1.848425 1.537568 1.544626 1.683839 1.656379 1.433194 1.844627 1.797984 1.750155 1.822828 1.933983 1.898484 1.600779 2.007552 1.740251 1.608387 1.663323 1.892123 1.904328 1.771225 1.926306 2.053492 2.210697 1.886589 2.006934 1.948706 1.706909 2.193258 1.849149 1.932071 1.812755 2.162242 2.029640 1.967766 1.759572 2.073628 1.909650 2.102249 2.060102 1.989593 2.088956 2.207027 2.260251 2.135915 2.594542 2.113729 2.295351 2.422571 2.825211 2.602772 3.237075 3.109824 2.250275 2.814636 2.469042 2.247527 2.046800 2.092461 2.140098 2.035173 2.502304 2.306115 2.433468 2.458725 2.525464 2.481897 2.418734 2.543469 2.363231 2.302420 2.464527 2.532868 2.616548 2.506312 2.539308 2.572727 2.535986 2.372897 2.589985 2.633219 3.060512 2.768738 2.823712 2.828326 2.884051 2.917436 2.861857 2.966960 2.799386 2.996951 2.897832 3.008731 2.952528 3.032836 2.983934 2.975912 2.958516 2.944899 2.894669 2.928538 2.992058 2.892328 3.030065 2.780899 2.709159 2.585959 2.571715 2.631582 2.731361 2.762622 2.560338 2.696052 2.812368 3.168676 2.934754 3.361577 3.447968 3.856623 3.269910 3.390265 4.119454 3.080815 4.779668 4.696469 5.362768 13.860298 13.850680 13.848045 29.768011 57.410072 57.407259 57.406960 57.411096 57.411123 57.406890 57.406606 57.408124 57.408556 57.402363 57.401310 57.390191 57.383697 57.391064 57.397977 57.396100 57.398027 57.383280 57.382902 57.382404 80.066643 80.067152 105.853791 105.851412 105.851846 105.838774 495.438707 1.572766389113D+03 PT18208.300S Sat Mar 3 11:03:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O N N 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 1.104573 -0.530614 -0.572893 -0.187228 -0.191172 -0.573489 0.037484 -0.614371 -0.055569 0.512685 0.541858 -0.253644 -0.203396 -0.391300 -0.370945 -0.344566 -0.366400 0.485560 -0.378397 -0.385951 -0.372426 -0.372292 -0.215855 -0.231561 0.344476 -0.249268 -0.815424 0.239716 0.274675 0.273370 0.273376 0.247724 0.314400 0.290585 0.254908 0.250214 0.250407 0.282060 0.281313 0.232421 0.236619 0.236024 0.233492 0.232263 0.246556 0.00000 -14.20738 -14.04981 -9.97449 -9.96797 -9.95933 -9.95391 -9.94826 -9.94341 -9.94243 -9.94203 -9.93739 -9.93543 -9.93495 -9.93419 -9.93298 -9.92806 -9.92525 -9.92500 -9.92430 -9.92223 -9.92189 -9.91408 -7.88976 -5.90979 -5.90791 -5.90665 -1.10562 -0.97748 -0.95016 -0.88556 -0.86154 -0.81629 -0.81517 -0.78448 -0.74770 -0.73979 -0.70890 -0.70487 -0.69456 -0.69237 -0.67809 -0.65352 -0.62028 -0.60033 -0.58245 -0.57870 -0.56517 -0.55258 -0.54177 -0.53053 -0.50012 -0.49630 -0.47565 -0.46503 -0.46480 -0.45174 -0.45070 -0.44766 -0.43838 -0.43134 -0.42403 -0.42126 -0.41460 -0.40997 -0.40745 -0.40414 -0.40045 -0.39649 -0.39451 -0.39034 -0.36763 -0.36348 -0.35869 -0.34913 -0.34597 -0.34339 -0.34174 -0.33230 -0.32998 -0.32434 -0.32006 -0.27916 -0.26632 -0.26201 -0.25920 -0.25637 -0.25480 -0.25328 -0.25107 -0.25033 -0.24864 -0.23987 -0.23468 -0.23354 -0.21713 -0.13556 -0.11288 -0.08354 -0.06842 -0.06485 -0.05598 -0.05288 -0.04587 -0.02635 -0.00651 0.00743 0.05778 0.06608 0.06835 0.07550 0.08114 0.08898 0.09299 0.09914 0.10400 0.11237 0.11663 0.12152 0.12611 0.12802 0.13183 0.13573 0.13766 0.13991 0.14299 0.14728 0.14881 0.15323 0.15837 0.15963 0.16493 0.16776 0.17814 0.18676 0.19395 0.19683 0.20727 0.21172 0.21517 0.21848 0.22728 0.23774 0.24644 0.24946 0.25273 0.26368 0.26703 0.27389 0.28519 0.28844 0.29200 0.29763 0.30452 0.31105 0.31281 0.31443 0.32087 0.32539 0.32704 0.33169 0.33389 0.33638 0.34065 0.34550 0.34655 0.34985 0.35276 0.35970 0.36303 0.36765 0.36935 0.37322 0.37751 0.37941 0.38583 0.38716 0.39278 0.39545 0.40125 0.40877 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236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 0.74108 1.22729 0.97884 1.00404 1.14401 0.61117 1.79779 1.79629 1.79573 0.20970 0.20898 0.20931 0.70232 0.69178 0.68241 0.54597 0.37151 0.39302 1.13286 0.85889 0.98028 1.01742 1.22563 1.15784 0.87446 0.48926 0.46136 0.31168 1.13286 0.85890 0.97849 1.02003 1.21447 0.85031 1.19699 0.49491 0.30678 0.48535 1.13276 0.85882 0.99152 0.93059 1.27921 1.05997 0.94611 0.42503 0.32446 0.25810 1.13276 0.85883 0.99097 0.93055 1.12246 0.96013 1.20343 0.34201 0.27198 0.39855 1.15977 0.83037 0.84695 0.90305 1.03633 0.90134 0.95343 0.31164 0.10365 0.34640 1.15967 0.83046 0.89542 0.64673 0.99216 0.94969 0.96441 0.20286 0.15768 0.17583 1.17430 0.81408 0.72784 0.72834 0.79543 0.95044 0.89853 0.08245 0.26672 0.19357 1.17444 0.81389 0.75056 0.57170 0.77003 0.89782 0.90629 -0.05928 0.12253 0.04709 1.17438 0.81403 0.75834 0.37040 0.86615 0.80760 0.89809 0.09905 -0.13913 0.00630 1.17444 0.81393 0.76152 0.39480 0.86749 0.84745 0.85597 -0.04266 -0.07289 -0.07508 1.17439 0.81404 0.75624 0.54043 0.92011 0.84625 0.84587 0.03706 0.18520 0.12927 1.17439 0.81404 0.75639 0.54729 0.91799 0.82989 0.86425 0.01035 0.15195 0.18971 1.17443 0.81401 0.75763 0.55088 0.81036 0.92024 0.86869 0.19718 0.04648 0.22092 1.17442 0.81398 0.76060 0.52686 0.80930 0.92773 0.86745 0.20853 0.01098 0.15896 1.17439 0.81400 0.75294 0.58685 0.89076 0.86915 0.85226 0.10913 0.19759 0.08538 1.17439 0.81401 0.75322 0.55898 0.87878 0.85513 0.87818 0.07132 0.14661 0.21989 1.17446 0.81405 0.76309 0.38810 0.90355 0.81954 0.83517 -0.11072 0.00037 -0.03716 1.17440 0.81406 0.75354 0.55128 0.90565 0.84067 0.86265 0.07942 0.17753 0.20542 1.17440 0.81406 0.75335 0.55295 0.90679 0.84817 0.85444 0.08772 0.20915 0.16086 1.17439 0.81402 0.75554 0.56923 0.87703 0.84785 0.88807 0.10990 0.14092 0.18563 1.17438 0.81404 0.75491 0.56399 0.90254 0.86538 0.84667 0.15522 0.17376 0.11243 1.17442 0.81417 0.75624 0.52126 0.82379 0.91589 0.86598 0.19336 0.02526 0.11738 1.17441 0.81413 0.75595 0.53723 0.81719 0.91464 0.87477 0.17769 0.00944 0.15852 1.17441 0.81400 0.76868 0.37174 0.79537 0.90683 0.86790 -0.01187 -0.03274 -0.02753 1.17444 0.81416 0.75765 0.53939 0.80578 0.93984 0.85124 0.13804 0.14295 0.07040 1.17419 0.81433 0.72350 0.73348 0.86881 0.93316 0.93335 0.13958 0.23869 0.23912 0.50909 0.23591 0.50380 0.19805 0.50800 0.21378 0.50612 0.20433 0.51229 0.22737 0.51082 0.20907 0.50876 0.21027 0.51423 0.23720 0.51418 0.24131 0.51409 0.24087 0.50628 0.20571 0.50685 0.20764 0.51512 0.25250 0.51470 0.24832 0.51513 0.25049 0.50922 0.25998 0.50929 0.26079 0.50520 0.24899 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 45 S O O O O N N 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 0.888755 -0.509692 -0.539092 -0.206573 -0.211665 -0.392918 0.025097 -0.631710 0.004933 0.344799 0.475020 -0.248855 -0.256258 -0.360831 -0.258796 -0.332465 -0.350517 0.449546 -0.364622 -0.361878 -0.362580 -0.363312 -0.207749 -0.233964 0.373206 -0.233895 -0.798214 0.255000 0.298143 0.278219 0.289553 0.260332 0.280112 0.280975 0.248568 0.244508 0.245041 0.288005 0.285506 0.232376 0.236979 0.234373 0.230800 0.229923 0.245814 0.00000 3.55677997e+00 -1.14985739e+00 -2.01481597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0404 -2.9226 -5.1212 10.7934 -171.0843 -161.0761 -165.7390 -2.2886 10.1518 -4.6696 -5.1178 4.8904 0.2274 -2.2886 10.1518 -4.6696 506.0191 -97.9369 -14.6538 -5.4842 30.9176 -116.4073 21.6091 -16.6104 -2.4967 -16.8516 -13886.1488 -2679.9799 -1313.4379 -352.0781 1275.8568 -420.2543 -138.3795 707.7652 -156.2638 -2620.0942 -2535.0826 -644.3417 -116.3125 145.1835 -86.6452 0 -1579.5527694 6.413E-9 1.346E-5 -3.8049651,3.6358781,0.169087,-1.7015207,7.5476242,-3.4717461 C01 [X(C20H18N2O4S1)] 3.55678 -1.1498574 -2.014816 @ -0.000042399 0.000012886 0.000006508 0.000000615 -0.000002323 0.000000077 0.000005115 -0.000010561 0.000009856 -0.000002798 -0.000027026 -0.000017734 0.000008273 0.000015435 0.000007925 -0.000046634 0.000000811 -0.000012114 0.000003798 0.000003603 -0.000008428 0.000071377 -0.000012330 0.000027964 0.000065667 -0.000019568 -0.000003609 -0.000001857 0.000028890 -0.000005710 -0.000017354 -0.000003257 0.000004984 -0.000010292 0.000008531 0.000011130 -0.000017818 0.000001372 0.000005923 0.000011954 -0.000013093 -0.000001526 0.000002125 0.000001619 -0.000009803 0.000001900 -0.000000294 0.000001609 -0.000000398 0.000009218 -0.000003331 -0.000003985 -0.000001845 0.000007673 0.000005411 0.000007265 0.000008662 0.000005912 -0.000009534 -0.000003352 0.000017063 0.000001579 -0.000010658 0.000007395 0.000008928 -0.000004818 0.000003591 0.000006888 -0.000009444 -0.000000245 -0.000003670 -0.000006726 -0.000038732 -0.000016261 0.000020406 -0.000005135 0.000000027 -0.000012403 -0.000004106 -0.000002235 0.000009084 -0.000002172 0.000008992 0.000000998 -0.000008986 0.000010082 -0.000007213 0.000000148 0.000003062 0.000009026 -0.000000598 -0.000006559 0.000000190 -0.000003728 0.000009934 -0.000002198 -0.000002183 -0.000009279 -0.000002193 -0.000007439 -0.000001389 0.000009874 0.000001178 0.000005585 -0.000003671 0.000002178 0.000002083 0.000009532 -0.000000492 -0.000004992 -0.000000720 0.000000736 -0.000006165 0.000003899 0.000001057 0.000002557 -0.000008838 -0.000001014 0.000005057 -0.000010270 -0.000000725 -0.000005154 -0.000010663 -0.000000985 0.000000285 -0.000012071 0.000001371 0.000001237 0.000004997 0.000001785 -0.000001542 0.000003996 0.000001425 0.000001152 0.000003180 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,14,15,19,20,16,17,21,22,12,13,8,18,11,10,25,9,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s9;s9;s10;s10;s11;s11;;s12s18;s13s18;s16;s17;s14;s15;s7s21s22;s23s24;s18;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266870 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.28999999999974 0 1 AuxInfo=1/0/N:27,26,23,24,14,15,19,20,16,17,21,22,12,13,8,18,11,10,25,9,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s9;s9;s10;s10;s11;s11;;s12s18;s13s18;s16;s17;s14;s15;s7s21s22;s23s24;s18;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8024.inp" -scrdir="/scratch/" chk=000266870-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 000266870 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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| 0.000351 0.000064 0.076216 0.025547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.983555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2536.5715772121 314 732 314 100 100 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 45 45 45 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 0 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,14,15,19,20,16,17,21,22,12,13,8,18,11,10,25,9,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s9;s9;s10;s10;s11;s11;;s12s18;s13s18;s16;s17;s14;s15;s7s21s22;s23s24;s18;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634361 0.000000 1.635087 2.830624 0.000000 7.482216 6.842284 7.501157 0.000000 8.063558 7.593578 8.309032 2.280616 0.000000 1.953399 3.004856 2.830976 7.327417 7.361061 0.000000 7.129171 6.630141 7.269861 1.291359 1.292476 6.658838 0.000000 2.835257 3.819449 2.974786 6.527994 6.525936 1.500977 5.819338 0.000000 1.876636 2.841514 2.870227 9.313511 9.797620 2.946927 8.925951 4.191882 0.000000 2.835509 3.278541 4.102696 7.440782 7.200776 1.445736 6.666616 2.552265 3.503105 0.000000 3.561779 3.964010 3.718334 5.034016 5.032060 2.592481 4.294915 1.524430 5.222308 3.143982 0.000000 2.827990 4.105622 3.180123 10.256505 10.717991 3.577148 9.845285 4.614143 1.403878 4.368460 5.877358 0.000000 2.820734 3.080221 4.084218 9.820391 10.273939 3.814756 9.449521 5.209642 1.403003 3.876846 6.069945 2.474530 0.000000 3.854285 4.441446 5.108541 8.730843 8.270554 2.433123 7.871157 3.543421 3.901442 1.420172 4.350605 4.531308 4.100159 0.000000 3.398237 3.137790 4.739123 6.608259 6.356718 2.532198 5.863565 3.303624 4.323280 1.422474 3.238958 5.427719 4.418936 2.459495 0.000000 3.619356 3.673630 3.519986 4.187108 4.807459 3.412957 3.782123 2.555375 5.471745 4.055666 1.421112 6.217090 6.291412 5.405446 3.890285 0.000000 4.785465 5.025419 5.115171 4.803577 4.181150 3.501114 3.777737 2.556321 6.325779 3.574785 1.419112 7.012791 7.039034 4.576215 3.426478 2.449414 0.000000 4.674904 5.397223 5.437935 12.070630 12.469821 5.405736 11.657803 6.715331 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6.224237 5.449677 7.200957 6.248731 0.000000 4.673726 4.239888 6.104626 7.264424 6.737450 3.802440 6.459888 4.602584 5.297208 2.449479 4.470724 6.421269 5.087490 2.825901 1.411711 5.145718 4.323084 7.119222 7.240672 6.103124 5.620973 4.874302 2.449792 0.000000 5.784813 5.478249 5.931928 2.382048 2.381919 5.211946 1.484055 4.335288 7.574972 5.321907 2.810862 8.437391 8.184042 6.550433 4.684428 2.426060 2.422144 10.309316 9.782924 9.568334 1.412942 1.411968 7.129749 5.480170 0.000000 5.360729 5.202100 6.824506 8.567067 7.850681 4.275651 7.680084 5.209039 5.583657 2.832264 5.375467 6.545979 5.281534 2.447508 2.453825 6.255562 5.163089 6.947636 7.159386 6.038146 6.855745 5.868373 1.415146 1.414666 6.663522 0.000000 6.191844 6.860227 6.901382 13.573513 13.945480 6.857085 13.154475 8.166091 4.315633 7.020225 9.378882 3.856709 3.857353 6.599989 7.894737 9.773954 10.332704 1.517392 2.553062 2.552864 11.015071 11.519201 7.160838 8.349710 11.808824 8.023074 0.000000 3.747208 4.812548 3.886065 7.135783 6.825290 2.071257 6.289124 1.106458 4.811286 2.847082 2.172675 5.047892 5.819446 3.456565 3.762480 3.434588 2.677151 7.081362 6.246826 6.877406 4.605857 4.069211 4.645296 4.880998 4.832099 5.247505 8.456375 0.000000 2.767012 3.971012 2.298391 6.845006 7.115715 2.089482 6.288211 1.105527 4.112703 3.422109 2.172059 4.315485 5.315656 4.365573 4.221514 2.725637 3.392527 6.630674 5.674566 6.459184 4.100070 4.576341 5.684737 5.575860 4.830954 6.193147 8.077556 1.788438 0.000000 2.942120 4.440707 2.763071 10.047895 10.527534 3.521210 9.636656 4.235034 2.176775 4.593206 5.568733 1.094382 3.457885 4.858313 5.729361 5.910900 6.755596 3.467951 2.194081 3.930314 7.290291 7.997628 6.154133 6.851852 8.204458 7.040664 4.745405 4.616259 3.728578 0.000000 2.925410 2.597835 4.374640 9.246435 9.714597 3.931420 8.909158 5.307702 2.173416 3.735428 5.916292 3.456415 1.094692 4.129379 3.917770 6.042859 6.799409 3.469444 3.930452 2.198145 6.998558 7.668603 4.672320 4.467730 7.736120 4.825616 4.749047 5.999940 5.548126 4.345827 0.000000 4.022389 4.941102 5.072871 9.453218 9.028813 2.601109 8.597590 3.655250 3.780007 2.166867 4.760228 4.067590 4.165628 1.094781 3.440956 5.859811 5.102691 4.992920 4.668164 4.750724 7.010074 6.386415 2.191237 3.920296 7.213145 3.449137 6.122309 3.399419 4.299274 4.310298 4.470523 0.000000 3.237399 2.656091 4.421694 5.671690 5.687665 2.789726 5.050140 3.270370 4.526675 2.185465 2.829521 5.694471 4.704860 3.450181 1.092981 3.120027 3.165756 6.973504 6.814294 6.022154 3.665330 3.707521 3.929920 2.178287 3.908324 3.444572 8.399230 3.962242 4.072023 5.920343 4.115546 4.340598 0.000000 3.088628 3.235052 2.675858 4.850496 5.781045 3.420199 4.667194 2.752100 4.945233 4.308154 2.179316 5.630192 5.844139 5.659427 4.303472 1.095931 3.440908 7.730733 7.028478 7.200044 2.172998 3.933595 6.732177 5.643913 3.423667 6.726905 9.242911 3.768517 2.543227 5.288773 5.677208 6.007622 3.537649 0.000000 5.188142 5.594165 5.622043 5.774139 4.839023 3.574696 4.659275 2.756395 6.505025 3.468866 2.178642 7.097707 7.197191 4.162670 3.530636 3.441932 1.095875 8.875384 8.285453 8.369114 3.927819 2.168411 4.767829 4.240880 3.417661 4.803263 10.263411 2.452236 3.705621 6.853525 7.029884 4.621950 3.604184 4.344870 0.000000 4.997003 6.204836 5.164938 12.404649 12.812862 5.535941 11.970346 6.517532 3.403843 6.205959 7.894587 2.169171 3.932155 5.990429 7.356630 8.318565 8.967405 2.181169 1.096003 3.438954 9.678076 10.247045 7.002865 8.186944 10.541772 8.039629 2.756391 6.734292 6.167914 2.522322 5.026394 5.277465 7.755586 7.719767 8.916548 0.000000 4.990140 5.056614 6.183003 11.768558 12.155748 5.805580 11.395600 7.261302 3.403361 5.599387 8.145031 3.932100 2.169469 5.412060 6.052662 8.415959 9.001054 2.180123 3.439390 1.095882 9.463689 9.993502 5.738918 6.325453 10.183961 6.188463 2.757476 7.748230 7.412749 5.026161 2.527077 5.404586 6.484480 7.994883 9.052244 4.346562 0.000000 5.324652 4.841347 5.149611 2.437121 3.978487 5.495113 2.695522 4.744162 7.187428 5.935947 3.459445 8.049639 7.833834 7.326746 5.376017 2.190635 3.924623 9.972012 9.420912 9.240580 1.093013 3.451181 8.099820 6.399212 2.171391 7.697530 11.483164 5.574239 4.832112 7.795467 7.394512 7.912000 4.374874 2.530352 5.020492 10.180263 9.880937 0.000000 6.762489 6.654547 7.136620 3.971720 2.426741 5.595272 2.689378 4.748362 8.338226 5.363995 3.462300 9.135860 8.890571 6.250085 4.788048 3.930283 2.193774 10.884043 10.392068 10.179412 3.450900 1.092957 6.567669 5.214697 2.169882 6.099461 12.320113 4.786462 5.531974 8.929811 8.479865 6.924063 4.435979 5.026193 2.528245 11.114238 10.756613 4.335378 0.000000 5.899716 6.261584 7.239278 10.268786 9.492564 4.607738 9.317872 5.630408 5.600736 3.445990 6.289829 6.158718 5.395663 2.175250 3.932674 7.388417 6.187479 6.309773 6.481591 5.767953 8.252529 7.188623 1.095476 3.443792 8.143144 2.182097 7.161036 5.362570 6.497567 6.641449 5.349683 2.527358 5.025356 7.744428 5.569538 7.166245 5.981849 9.170223 7.434298 0.000000 5.365810 4.638990 6.770964 6.933273 6.396562 4.697052 6.188592 5.372351 6.102091 3.440749 4.975082 7.311268 5.793756 3.921253 2.171482 5.454452 4.712327 7.946494 8.141318 6.827985 5.672549 4.958704 3.442670 1.095444 5.424981 2.179838 9.162879 5.726012 6.330694 7.760043 5.025754 5.015543 2.502609 6.007696 4.758614 9.124824 6.948466 6.352468 5.198899 4.349684 0.000000 6.407488 6.138583 7.898653 9.199271 8.346769 5.371124 8.298585 6.277381 6.543423 3.927944 6.366715 7.508265 6.099356 3.440404 3.444793 7.224334 6.025242 7.677417 8.016761 6.730532 7.713222 6.594541 2.180754 2.180181 7.408805 1.095685 8.635016 6.272622 7.277310 8.056779 5.587844 4.358362 4.347699 7.737342 5.623130 8.892991 6.732677 8.533268 6.687838 2.514454 2.510981 0.000000 6.687311 7.190608 7.590366 13.896408 14.175684 7.245702 13.443671 8.636008 4.839134 7.191035 9.787662 4.617524 4.113112 6.653360 7.964167 10.228477 10.644692 2.180621 3.429126 2.719893 11.418488 11.797194 6.999382 8.234812 12.132060 7.795612 1.103653 8.903042 8.673376 5.579140 4.839686 6.264684 8.540351 9.774441 10.531564 3.752474 2.516800 11.910962 12.541341 6.905541 9.001732 8.284716 0.000000 6.688376 7.549944 7.269001 14.121096 14.411621 7.158839 13.647034 8.388704 4.838390 7.394059 9.702883 4.109905 4.618863 6.856355 8.404238 10.194856 10.633531 2.180801 2.717549 3.429934 11.491244 11.886598 7.460240 8.885085 12.256737 8.464057 1.103713 8.558092 8.262598 4.831736 5.583697 6.222588 8.965651 9.681755 10.484971 2.511959 3.755287 12.012803 12.669550 7.358143 9.769188 9.086462 1.787517 0.000000 6.643546 7.223401 7.226001 14.011132 14.538536 7.552034 13.682300 8.822896 4.806853 7.803659 9.995412 4.344044 4.341831 7.516703 8.613210 10.259139 11.030462 2.171551 3.077655 3.074566 11.478595 12.179986 8.115368 9.120734 12.362986 8.900398 1.107194 9.200115 8.642483 5.186846 5.186280 7.081630 9.017063 9.636663 11.044002 3.185622 3.182521 11.857936 13.027395 8.179671 9.879384 9.521926 1.780216 1.780161 0.000000 C20H18N2O4S 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 0 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,14,15,19,20,16,17,21,22,12,13,8,18,11,10,25,9,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s9;s9;s10;s10;s11;s11;;s12s18;s13s18;s16;s17;s14;s15;s7s21s22;s23s24;s18;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3676895 0.0916323 0.0816386 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= 20503 NPrTT= 104816 LenC2= 16789 LenP2D= 51289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 293 294 294 294 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1578.67174413447 -1578.75303308084 -0.081288946379 -1564.70420266751 14.048830413333 -1578.78154905708 -14.077346389564 -1578.40364709326 0.377901963817 -1579.49424805411 -1.090600960852 -1579.45868259577 0.035565458344 -1579.48711931340 -0.028436717630 -1579.55117205447 -0.064052741072 -1579.55195476930 -0.000782714827 -1579.55243685912 -0.000482089825 -1579.55276338578 -0.000326526655 -1579.55279292115 -0.000029535373 -1579.55279813330 -0.000005212155 -1579.55281727128 -0.000019137972 -1579.55282869213 -0.000011420858 -1579.55271482728 0.000113864853 -1579.55272218736 -0.000007360082 -1579.55270914882 0.000013038548 -1579.55272291725 -0.000013768435 -1579.55272362056 -0.000000703311 -1579.55272365074 -0.000000030182 -1579.55272365204 -0.000000001297 -1579.55272365261 -0.000000000573 -1579.55272365272 -0.000000000102 -1579.55272365269 0.000000000024 -1579.55272365 26 1.572766657858e+03 -8.772640942212e+03 3.083749983489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 7.67D+02 1.23D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 6.58D+02 5.99D+00. 135 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.15D+00 1.83D-01. 135 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.68D-03 4.85D-03. 114 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.34D-07 4.91D-05. 25 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.18D-11 7.90D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 9.16D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 682 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.107 -0.827 258.050 31.021 -1.761 201.993 617.187 -9.493 614.468 110.160 16.114 514.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8465.900S Sat Mar 3 11:39:06 2018 -88.29828 -18.79685 -18.79660 -18.77500 -18.77360 -14.20739 -14.04980 -9.97450 -9.96796 -9.95933 -9.95391 -9.94825 -9.94340 -9.94244 -9.94202 -9.93740 -9.93543 -9.93495 -9.93419 -9.93298 -9.92807 -9.92525 -9.92499 -9.92429 -9.92223 -9.92188 -9.91407 -7.88975 -5.90978 -5.90790 -5.90664 -1.10563 -0.97748 -0.95016 -0.88556 -0.86154 -0.81628 -0.81516 -0.78448 -0.74770 -0.73979 -0.70890 -0.70488 -0.69456 -0.69236 -0.67809 -0.65352 -0.62028 -0.60033 -0.58245 -0.57871 -0.56517 -0.55258 -0.54177 -0.53053 -0.50012 -0.49630 -0.47565 -0.46504 -0.46481 -0.45173 -0.45070 -0.44765 -0.43838 -0.43134 -0.42403 -0.42126 -0.41461 -0.40997 -0.40745 -0.40415 -0.40046 -0.39649 -0.39451 -0.39033 -0.36762 -0.36348 -0.35869 -0.34914 -0.34597 -0.34339 -0.34174 -0.33230 -0.32998 -0.32434 -0.32006 -0.27916 -0.26632 -0.26201 -0.25920 -0.25637 -0.25480 -0.25328 -0.25108 -0.25033 -0.24864 -0.23986 -0.23468 -0.23354 -0.21713 -0.13556 -0.11287 -0.08354 -0.06842 -0.06486 -0.05598 -0.05289 -0.04588 -0.02634 -0.00650 0.00742 0.05778 0.06608 0.06835 0.07551 0.08114 0.08899 0.09299 0.09913 0.10399 0.11238 0.11664 0.12153 0.12610 0.12802 0.13183 0.13572 0.13766 0.13990 0.14298 0.14725 0.14880 0.15322 0.15837 0.15961 0.16493 0.16775 0.17816 0.18676 0.19396 0.19684 0.20728 0.21174 0.21517 0.21846 0.22730 0.23781 0.24644 0.24946 0.25273 0.26371 0.26706 0.27390 0.28516 0.28842 0.29200 0.29762 0.30452 0.31104 0.31280 0.31445 0.32084 0.32534 0.32702 0.33167 0.33389 0.33640 0.34064 0.34551 0.34655 0.34985 0.35276 0.35969 0.36301 0.36762 0.36935 0.37320 0.37752 0.37941 0.38583 0.38716 0.39277 0.39548 0.40124 0.40878 0.41484 0.42114 0.42664 0.42760 0.43373 0.43766 0.44940 0.45780 0.46216 0.47680 0.48160 0.48859 0.50147 0.50879 0.51910 0.52588 0.53562 0.54163 0.55762 0.56590 0.58416 0.58767 0.59524 0.59687 0.60099 0.60271 0.60302 0.60720 0.62511 0.63099 0.63878 0.65095 0.65870 0.67045 0.67395 0.67711 0.68307 0.69415 0.70194 0.71204 0.72171 0.73110 0.73942 0.74716 0.75787 0.78576 0.79213 0.80849 0.82608 0.82993 0.83965 0.84903 0.85983 0.86949 0.88442 0.88830 0.90008 0.90437 0.91640 0.91887 0.93299 0.94300 0.96782 0.97734 0.98414 0.99170 1.00786 1.02144 1.02608 1.04681 1.04963 1.05851 1.06917 1.07216 1.07461 1.09945 1.11499 1.12895 1.15915 1.17522 1.19524 1.20787 1.24105 1.25066 1.26029 1.31221 1.33064 1.34720 1.36431 1.40489 1.41270 1.42871 1.46041 1.48940 1.51814 1.54764 1.61669 1.74346 5.10055 5.15725 5.18548 7.42074 22.25417 22.27314 22.30603 22.50201 22.51521 22.52366 22.54665 22.54991 22.55710 22.58804 22.59599 22.61754 22.62928 22.65153 22.66711 22.67755 22.69093 22.75157 22.75668 22.76178 31.34717 31.52209 41.43107 41.44800 41.45174 41.55631 191.66699 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 45 S O O O O N N 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 0.888858 -0.509743 -0.539086 -0.206562 -0.211654 -0.392893 0.025171 -0.631985 0.005093 0.344972 0.475057 -0.248911 -0.256266 -0.360900 -0.258823 -0.332415 -0.350580 0.449580 -0.364604 -0.361996 -0.362410 -0.363357 -0.207779 -0.234041 0.372900 -0.233883 -0.798230 0.255042 0.298203 0.278223 0.289551 0.260354 0.280115 0.281052 0.248514 0.244498 0.245095 0.288016 0.285521 0.232407 0.236998 0.234358 0.230802 0.229919 0.245818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O N N C C C C C C C C C C C C C C C C C C C C 0.888858 -0.509743 -0.539086 -0.206562 -0.211654 -0.392893 0.025171 -0.078740 0.005093 0.344972 0.475057 0.029313 0.033285 -0.100546 0.021292 -0.051364 -0.102065 0.449580 -0.120106 -0.116901 -0.074394 -0.077835 0.024628 0.002957 0.372900 0.000475 -0.091691 0.00000 3.68390575e+00 1.67618545e+00 1.28495334e+00 3.78106673e+02 -8.26569553e-01 2.58050350e+02 3.10205331e+01 -1.76096685e+00 2.01992874e+02 -9.7203 -4.8212 -0.0007 0.0012 0.0013 4.3017 13.8298 19.4796 25.4156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7585 19.3096 25.3773 27.3720 31.1002 36.0578 43.9273 57.7528 76.0205 79.5833 102.3686 119.8844 135.4965 149.3491 180.8541 197.0993 222.7396 229.2254 246.1512 277.3369 289.1250 303.2423 345.0666 366.4513 373.9678 386.3063 390.4235 406.6177 407.7065 411.9557 428.3821 465.1749 503.5606 506.1591 515.6473 539.3930 573.3981 594.0778 611.2339 621.6423 626.7102 634.3965 676.7911 699.7555 704.4357 723.3952 755.5741 768.1387 775.5904 785.8161 798.7581 817.4504 826.8438 848.4713 848.9657 856.6261 881.9421 918.8843 930.1997 960.3349 964.0991 975.6862 981.4741 982.4270 988.3142 990.1741 991.0160 993.9934 1001.2277 1006.3967 1010.1007 1024.0968 1049.2257 1054.1859 1075.8742 1091.4643 1115.4339 1119.6589 1169.3730 1178.9065 1184.7252 1185.4183 1198.7074 1209.2131 1218.7950 1222.3096 1246.3360 1297.7528 1304.4356 1308.5500 1340.8813 1366.4192 1372.4381 1382.0027 1392.0874 1399.3027 1402.0896 1421.8623 1432.2562 1444.8839 1466.5958 1471.1046 1473.5427 1474.7190 1480.9962 1579.0740 1594.8034 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