Gaussian 09 GINC-KIMIK2028 CBGUSER 000128448 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2311999999997 0 1 AuxInfo=1/0/N:25,29,27,28,20,13,11,10,18,24,19,26,16,12,9,15,23,17,22,21,14,8,7,4,6,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:43OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s2s9;s3s8;s12;s3;s14;s4s13s15;s14;s15;s17;s18s19;s5s17;s6s19;s21;s22s23;s18;s7s23;s24;s26;s27s28;s9;s10;s10;s11;s11;s13;s20;s25;s25;s25;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10653.inp" -scrdir="/scratch/" chk=000128448.chk nprocshared=4 mem=7GB #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 000128448 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 22 23 23 24 25 25 25 26 27 27 28 28 29 8 10 9 11 12 14 16 21 22 26 43 9 10 12 11 30 31 32 33 34 13 16 35 15 17 16 18 19 21 20 25 20 22 36 23 24 24 26 27 37 38 39 28 29 40 29 41 42 1.4209 1.4334 1.4338 1.4336 1.3905 1.3738 1.2233 1.2246 1.2252 1.364 0.9687 1.503 1.4903 1.4831 1.5017 1.0879 1.0828 1.0832 1.0822 1.0821 1.3432 1.4718 1.0844 1.3972 1.4089 1.4703 1.3949 1.4011 1.4877 1.3924 1.4951 1.4012 1.478 1.0877 1.4775 1.4735 1.394 1.4012 1.4006 1.0965 1.0948 1.0947 1.3953 1.3948 1.0868 1.3927 1.0869 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 26 1 1 9 9 10 2 2 8 8 11 1 1 8 8 31 2 2 9 9 33 3 3 8 12 12 16 3 3 15 14 14 16 4 4 13 14 14 19 15 15 20 17 17 20 18 18 19 5 5 17 6 6 19 21 21 24 22 22 23 18 18 18 37 37 38 7 7 23 24 24 29 26 26 29 27 27 28 3 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 43 9 12 10 12 12 8 30 11 30 30 31 32 31 32 32 33 34 33 34 34 8 13 13 16 35 35 15 17 17 16 18 18 13 15 15 19 21 21 20 25 25 20 22 22 19 36 36 17 23 23 19 24 24 24 26 26 23 27 27 37 38 39 38 39 39 23 28 28 29 40 40 29 41 41 28 42 42 120.201 110.8273 116.1001 120.7578 124.4619 111.3591 116.2988 116.0467 115.7901 124.6223 114.6598 115.2568 116.8318 117.4091 120.5017 118.5141 114.1194 117.4989 117.4319 118.183 118.8382 114.9181 115.5746 122.6618 121.7636 120.1902 122.0434 117.7659 121.3882 118.8366 119.7752 119.3521 120.7809 119.867 119.7391 124.0541 116.2067 119.2376 121.5258 119.2365 119.5966 123.7618 116.6416 120.3647 121.081 118.5543 120.2449 119.7071 120.048 120.1266 120.3818 119.4916 120.5953 120.1776 119.2271 120.6463 119.6204 119.7333 120.3176 119.6496 120.0328 111.9048 110.8818 110.8772 106.213 106.2176 110.5593 122.9579 116.9278 120.1144 120.0211 121.3337 118.6452 120.0671 120.4313 119.5016 120.0314 119.9707 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 14 14 12 12 43 43 1 1 1 10 10 10 12 12 12 9 9 12 12 1 1 9 9 10 10 8 8 30 30 3 3 8 8 12 12 35 35 3 3 17 17 3 3 15 15 14 14 18 18 14 14 16 16 14 14 21 21 14 14 19 19 15 15 25 25 15 15 15 20 20 20 17 17 22 22 17 17 20 20 5 5 17 17 6 6 19 19 21 21 26 26 21 21 24 24 22 22 23 23 7 7 23 23 24 24 40 40 26 26 41 41 3 3 3 3 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 12 12 14 14 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 25 25 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 13 15 17 23 28 2 11 30 2 11 30 2 11 30 31 32 31 32 3 13 3 13 3 13 33 34 33 34 16 35 16 35 4 15 4 15 16 18 16 18 19 21 19 21 4 13 4 13 20 25 20 25 20 22 20 22 5 23 5 23 19 36 19 36 37 38 39 37 38 39 18 36 18 36 6 24 6 24 24 26 24 26 23 27 23 27 22 27 22 27 7 28 7 28 29 40 29 40 29 41 29 41 28 42 28 42 27 42 27 42 179.8876 -0.0271 0.0108 -179.9905 0.1477 -179.8228 -1.777 -69.995 137.4442 -70.6405 -138.8585 68.5807 141.6468 73.4289 -79.132 -153.3978 -4.1062 -7.1025 142.189 52.1383 -127.9461 -89.3467 90.5689 120.0774 -60.007 -151.7637 -4.5501 0.6525 147.866 0.0361 179.7752 -179.8734 -0.1343 -179.9638 -0.0285 0.2861 -179.7785 -0.0051 -179.9913 179.9962 0.01 179.9871 -0.0261 -0.0141 179.9726 179.9455 0.0132 -0.0682 179.9995 -0.0087 -179.9853 -179.9948 0.0286 0.0171 179.9929 -179.9699 0.0059 0.0036 179.9933 179.9904 -0.0199 0.0116 -179.9962 179.9899 -0.0179 -179.9883 -61.5971 61.6179 0.0344 118.4256 -118.3594 -0.016 179.9919 -179.9924 0.0155 -179.9493 0.0103 0.0269 179.9865 -179.9924 -0.0076 0.0179 -179.9973 179.9472 -0.0472 -0.0125 179.993 -0.0016 179.9928 -179.9864 0.008 0.0225 179.9921 -179.9925 -0.0229 -179.9953 -0.0009 0.0102 -179.9954 179.991 -0.0108 0.0196 -179.9822 -0.0136 179.9959 179.9918 0.0013 -0.0012 179.9892 -179.9995 -0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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 43 43 43 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= 107604 LenC2= 16945 LenP2D= 52707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.17D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00308 0.00724 0.00952 0.01058 0.01287 0.01441 0.01565 0.01635 0.01688 0.01751 0.01786 0.01803 0.01901 0.01941 0.01996 0.02030 0.02085 0.02119 0.02121 0.02134 0.02139 0.02161 0.02165 0.02173 0.02190 0.02452 0.02569 0.03067 0.03359 0.03898 0.04173 0.04299 0.04452 0.04696 0.07152 0.07201 0.09281 0.12630 0.13538 0.14700 0.15210 0.15428 0.15925 0.15984 0.15993 0.16000 0.16001 0.16004 0.16016 0.16055 0.16140 0.16307 0.17289 0.19436 0.20677 0.21397 0.22102 0.22472 0.23254 0.23435 0.23730 0.24173 0.24506 0.24823 0.24926 0.24966 0.24978 0.25027 0.25073 0.25274 0.26300 0.27616 0.28351 0.29847 0.30682 0.31619 0.32499 0.32993 0.33273 0.33873 0.34030 0.34170 0.34297 0.34381 0.34602 0.34888 0.34943 0.35083 0.35114 0.35184 0.35212 0.35266 0.35496 0.35533 0.35659 0.35707 0.35775 0.36030 0.37165 0.37900 0.39329 0.40026 0.41072 0.42202 0.43752 0.45000 0.45339 0.45587 0.45845 0.46127 0.46386 0.46714 0.48251 0.48475 0.48912 0.53962 0.55724 0.63233 0.86667 0.88755 0.90773 0.93596 RFO step: Lambda=-8.46883478D-08. 1 2 0.00091359 0.00000060 0.00000050 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D111 2.83823 2.84846 2.83821 2.86182 2.63865 2.63919 2.41105 2.45682 2.40293 2.58772 1.96347 2.86211 2.85648 2.82919 2.83225 2.07254 2.07197 2.07013 2.07114 2.07040 2.58317 2.76921 2.06383 2.69973 2.70093 2.83810 2.71535 2.69680 2.80621 2.66613 2.85656 2.66735 2.84123 2.06818 2.77990 2.81044 2.70362 2.72144 2.66150 2.08372 2.08578 2.08601 2.68879 2.68046 2.06678 2.65319 2.06662 2.06890 2.10714 1.85914 2.03933 1.97483 2.07888 2.02924 2.07615 2.00607 2.00627 2.09768 1.99815 2.09638 2.00295 1.99053 2.08058 2.04303 2.06354 2.00244 1.98643 2.08216 2.06538 2.04788 1.93550 2.12948 2.21820 2.12203 2.08666 2.07449 2.10703 2.02062 2.15550 2.07909 2.06827 2.13582 2.11643 2.14641 2.02034 2.03045 2.16163 2.09104 2.06196 2.14929 2.07193 2.10770 2.12492 2.05055 2.14182 2.09651 2.04484 2.13853 2.07405 2.07056 2.10320 2.12713 2.05285 2.13207 2.07979 2.07132 2.09383 2.08313 2.10619 1.92426 1.94611 1.94447 1.91068 1.90992 1.82587 2.12774 2.06130 2.09415 2.09268 2.06835 2.12215 2.09492 2.06027 2.12799 2.10706 2.09105 2.08507 -3.13954 0.00582 -0.04243 3.10720 -0.00885 3.13325 0.83425 -0.37321 -3.07006 -0.36924 -1.57669 2.00964 -3.04340 2.03233 -0.66451 -2.63159 0.04568 0.02999 2.70726 3.01745 -0.12815 0.58538 -2.56023 -2.08954 1.04804 -2.67670 0.01585 -0.00481 2.68774 0.03533 -3.10833 -3.10184 0.03769 3.10737 -0.03769 -0.03217 3.10595 0.03715 -3.10806 -3.11313 0.02485 3.09336 -0.06059 -0.03994 3.08929 3.13993 0.00188 0.00210 -3.13595 0.00569 -3.13886 -3.13964 -0.00101 0.02530 -3.11110 -3.10446 0.04232 -0.04805 3.10413 3.08078 -0.05023 -0.01961 3.12722 3.12480 -0.01155 -3.13898 -1.01276 1.02007 -0.00036 2.12585 -2.12449 0.00359 3.14009 3.14020 -0.00648 3.13065 -0.00675 -0.00592 3.13988 -3.10811 0.02938 0.02329 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0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00004 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00037 -0.00029 0.00045 0.00030 -0.00011 -0.00007 0.00073 0.00061 0.00086 0.00067 0.00056 0.00080 0.00104 0.00092 0.00117 -0.00005 0.00009 -0.00044 -0.00030 0.00071 0.00063 0.00046 0.00038 0.00082 0.00074 -0.00025 0.00002 -0.00057 -0.00030 0.00016 0.00018 0.00025 0.00027 -0.00017 -0.00018 -0.00019 -0.00020 -0.00048 -0.00043 -0.00031 -0.00026 0.00017 0.00021 0.00001 0.00006 0.00033 0.00034 0.00027 0.00028 0.00027 0.00037 0.00032 0.00042 0.00022 0.00009 0.00018 0.00005 -0.00062 -0.00036 -0.00057 -0.00032 -0.00003 0.00002 -0.00013 -0.00008 -0.00114 -0.00117 -0.00114 -0.00103 -0.00106 -0.00104 -0.00022 -0.00027 -0.00009 -0.00015 0.00011 0.00029 -0.00002 0.00016 0.00050 0.00042 0.00025 0.00017 -0.00018 -0.00009 -0.00035 -0.00026 0.00009 0.00000 0.00017 0.00008 0.00000 -0.00005 -0.00008 -0.00013 -0.00007 -0.00006 0.00002 0.00003 0.00003 0.00002 0.00007 0.00006 -0.00007 -0.00009 -0.00009 -0.00010 0.00003 0.00004 0.00004 0.00006 2.83804 2.84840 2.83787 2.86190 2.63860 2.63911 2.41100 2.45690 2.40293 2.58766 1.96369 2.86240 2.85645 2.82924 2.83218 2.07250 2.07197 2.07014 2.07114 2.07039 2.58318 2.76929 2.06384 2.69973 2.70091 2.83817 2.71535 2.69676 2.80622 2.66612 2.85661 2.66741 2.84127 2.06817 2.77989 2.81048 2.70363 2.72149 2.66151 2.08371 2.08579 2.08601 2.68882 2.68048 2.06678 2.65319 2.06662 2.06890 2.10726 1.85901 2.03940 1.97504 2.07888 2.02913 2.07610 2.00600 2.00652 2.09768 1.99797 2.09643 2.00277 1.99061 2.08035 2.04318 2.06367 2.00235 1.98639 2.08228 2.06525 2.04799 1.93521 2.12951 2.21846 2.12194 2.08660 2.07465 2.10694 2.02066 2.15555 2.07912 2.06822 2.13583 2.11646 2.14636 2.02036 2.03045 2.16159 2.09108 2.06198 2.14924 2.07196 2.10768 2.12492 2.05058 2.14183 2.09646 2.04488 2.13852 2.07409 2.07053 2.10321 2.12716 2.05281 2.13206 2.07977 2.07135 2.09386 2.08312 2.10618 1.92430 1.94609 1.94447 1.91064 1.90990 1.82590 2.12773 2.06134 2.09412 2.09267 2.06837 2.12214 2.09491 2.06030 2.12797 2.10708 2.09105 2.08505 -3.13991 0.00553 -0.04198 3.10750 -0.00896 3.13318 0.83498 -0.37259 -3.06919 -0.36857 -1.57614 2.01045 -3.04236 2.03326 -0.66334 -2.63163 0.04578 0.02955 2.70696 3.01817 -0.12752 0.58584 -2.55984 -2.08873 1.04877 -2.67695 0.01587 -0.00538 2.68744 0.03549 -3.10814 -3.10159 0.03796 3.10720 -0.03788 -0.03236 3.10575 0.03667 -3.10849 -3.11344 0.02458 3.09354 -0.06037 -0.03993 3.08935 3.14026 0.00222 0.00238 -3.13567 0.00596 -3.13849 -3.13932 -0.00059 0.02553 -3.11101 -3.10428 0.04237 -0.04867 3.10376 3.08020 -0.05055 -0.01965 3.12724 3.12467 -0.01163 -3.14011 -1.01393 1.01893 -0.00139 2.12479 -2.12553 0.00337 3.13982 3.14011 -0.00663 3.13076 -0.00646 -0.00593 3.14003 -3.10762 0.02979 0.02354 -3.12223 3.12493 -0.00811 -0.02110 3.12904 0.01226 -3.13799 -3.12517 0.00776 -0.00742 3.13361 3.13014 -0.01202 3.13386 -0.00557 0.00088 -3.13855 -3.13444 0.00443 0.00769 -3.13662 -0.00546 3.13924 3.13390 -0.00458 0.00112 3.13962 -3.13764 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.005509 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 22 23 23 24 25 25 25 26 27 27 28 28 29 8 10 9 11 12 14 16 21 22 26 43 9 10 12 11 30 31 32 33 34 13 16 35 15 17 16 18 19 21 20 25 20 22 36 23 24 24 26 27 37 38 39 28 29 40 29 41 42 1.5019 1.5073 1.5019 1.5144 1.3963 1.3966 1.2759 1.3001 1.2716 1.3694 1.039 1.5146 1.5116 1.4971 1.4988 1.0967 1.0964 1.0955 1.096 1.0956 1.367 1.4654 1.0921 1.4286 1.4293 1.5019 1.4369 1.4271 1.485 1.4109 1.5116 1.4115 1.5035 1.0944 1.4711 1.4872 1.4307 1.4401 1.4084 1.1027 1.1037 1.1039 1.4228 1.4184 1.0937 1.404 1.0936 1.0948 -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 = 0.0001|-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 A76 A77 A78 A79 12 26 1 1 9 9 10 2 2 8 8 11 1 1 8 8 31 2 2 9 9 33 3 3 8 12 12 16 3 3 15 14 14 16 4 4 13 14 14 19 15 15 20 17 17 20 18 18 19 5 5 17 6 6 19 21 21 24 22 22 23 18 18 18 37 37 38 7 7 23 24 24 29 26 26 29 27 27 28 3 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 43 9 12 10 12 12 8 30 11 30 30 31 32 31 32 32 33 34 33 34 34 8 13 13 16 35 35 15 17 17 16 18 18 13 15 15 19 21 21 20 25 25 20 22 22 19 36 36 17 23 23 19 24 24 24 26 26 23 27 27 37 38 39 38 39 39 23 28 28 29 40 40 29 41 41 28 42 42 120.73 106.5209 116.8449 113.1493 119.1108 116.267 118.9547 114.9391 114.9508 120.188 114.4853 120.1135 114.7606 114.0487 119.2083 117.0572 118.2323 114.7316 113.8141 119.2992 118.3374 117.335 110.8958 122.0104 127.0934 121.5836 119.5568 118.8596 120.7239 115.7733 123.5011 119.1232 118.5032 122.3732 121.2628 122.9802 115.7567 116.3364 123.8524 119.8075 118.1417 123.1453 118.7128 120.7621 121.7492 117.4881 122.7175 120.1211 117.1608 122.5287 118.8342 118.6344 120.5044 121.8754 117.6197 122.1583 119.1632 118.678 119.9679 119.3545 120.6758 110.252 111.5036 111.4098 109.4741 109.4303 104.6148 121.9108 118.1035 119.9857 119.9016 118.5079 121.5904 120.0299 118.045 121.9249 120.7257 119.8084 119.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 12 12 43 43 1 1 1 10 10 10 12 12 12 9 9 12 12 1 1 9 9 10 10 8 8 30 30 3 3 8 8 12 12 35 35 3 3 17 17 3 3 15 15 14 14 18 18 14 14 16 16 14 14 21 21 14 14 19 19 15 15 25 25 15 15 15 20 20 20 17 17 22 22 17 17 20 20 5 5 17 17 6 6 19 19 21 21 26 26 21 21 24 24 22 22 23 23 7 7 23 23 24 24 40 40 26 26 41 3 3 3 3 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 12 12 14 14 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 25 25 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 13 15 17 23 28 2 11 30 2 11 30 2 11 30 31 32 31 32 3 13 3 13 3 13 33 34 33 34 16 35 16 35 4 15 4 15 16 18 16 18 19 21 19 21 4 13 4 13 20 25 20 25 20 22 20 22 5 23 5 23 19 36 19 36 37 38 39 37 38 39 18 36 18 36 6 24 6 24 24 26 24 26 23 27 23 27 22 27 22 27 7 28 7 28 29 40 29 40 29 41 29 41 28 42 28 42 27 42 27 -179.8826 0.3337 -2.4312 178.0294 -0.5069 179.5219 47.7989 -21.3832 -175.9013 -21.1558 -90.3378 115.1441 -174.3737 116.4442 -38.0739 -150.779 2.6175 1.7182 155.1147 172.8874 -7.3426 33.5398 -146.6902 -119.7219 60.0481 -153.3636 0.9082 -0.2758 153.996 2.0243 -178.0939 -177.7224 2.1594 178.0394 -2.1596 -1.8432 177.9578 2.1283 -178.0789 -178.3691 1.4236 177.2366 -3.4714 -2.2885 177.0034 179.9049 0.1077 0.1206 -179.6767 0.326 -179.8435 -179.8883 -0.0578 1.4496 -178.2528 -177.8727 2.4248 -2.7532 177.8533 176.5155 -2.8781 -1.1238 179.1763 179.0381 -0.6618 -179.8501 -58.0271 58.446 -0.0206 121.8025 -121.7244 0.2056 179.9138 179.9204 -0.3714 179.3729 -0.3866 -0.3389 179.9016 -178.0819 1.6831 1.3344 -178.9006 179.0556 -0.4597 -1.1885 179.2962 0.6975 -179.7937 -179.0686 0.4402 -0.4252 179.5454 179.348 -0.6814 179.5611 -0.3157 0.0493 -179.8275 -179.5917 0.2529 0.4366 -179.7188 -0.3085 179.8706 179.5644 -0.2565 0.0629 179.8844 -179.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2311999999997 AuxInfo=1/0/N:25,29,27,28,20,13,11,10,18,24,19,26,16,12,9,15,23,17,22,21,14,8,7,4,6,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:43OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s2s9;s3s8;s12;s3;s14;s4s13s15;s14;s15;s17;s18s19;s5s17;s6s19;s21;s22s23;s18;s7s23;s24;s26;s27s28;s9;s10;s10;s11;s11;s13;s20;s25;s25;s25;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757989 0.000000 3.013376 4.150475 0.000000 5.879262 6.894693 4.058053 0.000000 4.178053 5.004863 2.539367 6.377120 0.000000 8.786691 9.759477 5.986791 7.017697 5.340658 0.000000 6.164885 6.687054 5.096970 8.873025 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8.795044 9.262266 9.803010 8.642218 7.888205 8.536976 5.731189 6.530546 7.979795 4.322364 6.214915 3.824330 4.959723 3.778940 2.484847 2.420525 1.400557 7.413594 2.789870 0.000000 8.212519 8.824333 6.560807 9.788388 4.188294 4.990152 2.351883 8.457272 8.806863 9.422775 8.002676 7.927815 8.886737 6.259851 7.411370 8.722890 4.984574 7.528856 5.158021 6.519300 3.771579 4.266034 2.423227 2.792601 8.918882 1.395308 2.414484 0.000000 9.112212 9.807115 7.121447 9.901893 4.999154 4.180349 3.634828 9.232871 9.632791 10.222026 8.886423 8.511834 9.319372 6.559727 7.531781 8.937030 5.178429 7.389058 4.967179 6.209221 4.273587 3.766342 2.796097 2.421152 8.665534 2.415316 1.394849 1.392716 0.000000 3.336301 2.144029 3.917745 5.330897 5.692302 9.564590 7.855966 2.192491 1.087935 3.072619 2.198398 2.933562 3.330885 4.989746 5.307451 4.611494 6.119036 6.616534 7.282547 7.494617 6.392416 8.535165 7.792320 8.726970 7.391092 8.370927 10.046438 9.734697 10.496224 0.000000 2.151359 4.367781 3.717119 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11.495608 10.149919 11.468815 11.561454 7.203600 9.503444 10.351413 10.343697 2.535666 2.520982 0.000000 6.847341 5.155481 4.163368 8.148869 1.568036 6.093559 1.039024 5.396942 4.483071 6.364223 5.331243 5.352335 6.562434 4.512461 5.931130 6.897204 3.736773 6.623885 4.774637 6.104752 2.287363 4.871211 2.436624 3.857172 8.134563 1.940079 4.636915 3.243529 4.388305 3.396240 6.890777 6.438682 5.080437 6.369270 7.472812 6.913767 8.596864 8.612415 8.567909 5.708826 3.600101 5.357494 0.000000 0.2280085 0.1268379 0.0835445 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= 303 303 303 303 303 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 107604 LenC2= 16810 LenP2D= 52165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.27D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 303 303 303 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1371.02559985822 -1371.03198033984 -0.006380481623 -1369.05854449724 1.973435842603 -1371.19559159215 -2.137047094916 -1371.21472593505 -0.019134342897 -1371.39311951544 -0.178393580390 -1371.47236425425 -0.079244738805 -1371.47859178243 -0.006227528185 -1371.48036206632 -0.001770283890 -1371.48060045306 -0.000238386736 -1371.48061238384 -0.000011930786 -1371.48088769738 -0.000275313537 -1371.48090400844 -0.000016311060 -1371.48088369950 0.000020308940 -1371.48091280960 -0.000029110097 -1371.48091386263 -0.000001053036 -1371.48091389089 -0.000000028256 -1371.48091389230 -0.000000001410 -1371.48091389231 -0.000000000009 -1371.48091389243 -0.000000000125 -1371.48091389240 0.000000000031 -1371.48091389 21 1.367581783017e+03 -8.557800186395e+03 3.142306016777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. 4.70530976e-02 -5.88627384e-01 -4.37436928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039567564 0.040099936 0.028302679 0.027371021 0.050070736 0.009640401 0.008058989 0.015241109 -0.000315987 0.031239842 -0.067302893 -0.003395556 0.046644229 0.071948289 0.005952356 -0.039197684 -0.055569952 -0.005781125 -0.029272006 0.022056109 0.000245614 -0.005080225 -0.021229438 -0.027743695 0.006641583 -0.020241072 -0.003380605 0.033668697 -0.012117670 -0.002017196 -0.023217939 -0.023632856 -0.006083631 -0.007572792 0.010577371 0.009615702 -0.006496012 -0.018380388 -0.003426563 -0.008475896 -0.001812886 -0.000546117 0.018773767 0.000506311 0.000965796 -0.002437533 0.055200287 0.002019988 -0.008545085 0.020137858 0.001142722 -0.016884944 -0.023540314 -0.002292490 0.002649795 -0.005555798 -0.000243522 -0.005967847 0.001802629 -0.000175850 -0.038527527 -0.054777348 -0.005565763 0.019357276 0.036777926 0.003642206 0.022805981 -0.008152740 0.000452906 -0.010774144 -0.007704028 -0.001015702 -0.002990150 -0.009651911 -0.000860212 0.004199227 0.017137395 0.001450759 -0.007560184 -0.011890115 -0.001237375 -0.016889995 0.009367872 0.000041982 -0.004440474 0.004132155 0.000163345 0.008833038 -0.003274176 -0.001956889 -0.003055540 -0.008121408 0.005883424 0.007908010 0.008715693 -0.000483528 0.003569754 0.001356303 -0.010899206 -0.009518734 0.003993922 0.005382232 0.004804103 -0.000383413 0.001545907 -0.004699593 -0.000497719 -0.000220651 -0.008292418 0.000932733 -0.000275319 0.009401502 -0.002439294 0.001056796 0.009443352 -0.002360300 -0.000644062 0.001836604 -0.007274298 -0.000466894 0.002606603 0.005827904 0.000574203 -0.005436664 0.001347975 -0.000105121 0.035087575 -0.011320496 0.001054040 0.071948289 0.019017000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.53872669544 -1371.53875299972 -0.000026304281 -1371.53874915629 0.000003843426 -1371.53875368439 -0.000004528103 -1371.53875375620 -0.000000071805 -1371.53875380680 -0.000000050601 -1371.53875380924 -0.000000002441 -1371.53875381000 -0.000000000765 -1371.53875381001 -0.000000000009 -1371.53875381009 -0.000000000076 -1371.53875381 10 1.365326810309e+03 -8.469999101814e+03 3.099717201509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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 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27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13273 0.85887 0.97787 0.97406 0.96057 1.36272 0.98477 0.27916 0.48104 0.27237 1.13274 0.85892 0.97854 0.96525 1.27158 1.06037 0.97323 0.43331 0.33845 0.27783 1.13230 0.85932 0.94936 0.89513 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0.81404 0.75459 0.55858 0.89961 0.95356 0.76499 0.06040 0.13658 0.23343 1.17443 0.81409 0.75854 0.53735 0.94954 0.91340 0.73524 0.13844 -0.05959 0.22907 0.50640 0.17340 0.51224 0.25363 0.50729 0.22110 0.51335 0.25880 0.50973 0.24198 0.50146 0.20003 0.50843 0.19006 0.51323 0.25908 0.50203 0.23723 0.50194 0.23720 0.50944 0.19584 0.50922 0.22306 0.51409 0.24051 0.43747 0.17328 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284151 -0.290231 -0.243988 -0.233389 -0.319458 -0.179895 -0.381710 0.201226 -0.197187 -0.400177 -0.362410 0.329745 -0.435887 0.064439 0.070727 0.132815 0.182682 0.418288 0.280143 -0.702525 0.039130 -0.285077 0.036449 0.334610 -0.795324 0.126738 -0.413397 -0.350155 -0.190512 0.320199 0.234129 0.271610 0.227850 0.248294 0.298511 0.301505 0.227692 0.260742 0.260861 0.294722 0.267716 0.245403 0.389248 0.00000 -1.08145406e+00 5.25326937e-02 -1.95031749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7488 0.1335 -0.4957 2.7963 -166.3225 -182.4643 -160.3669 -5.0791 -2.4138 5.4052 3.3954 -12.7464 9.3510 -5.0791 -2.4138 5.4052 -201.5483 -10.2531 50.4342 -63.7093 94.8279 -45.5393 16.9263 26.0844 35.4529 28.0279 -9488.8694 -5723.9841 -550.6247 -462.0093 -524.3207 -63.5399 346.4634 -541.2285 264.5949 -2926.7547 -1661.3224 -966.9231 77.4068 -156.2650 41.1840 0 -1371.5387538 5.444E-9 2.208E-5 2.5244293,-9.4766409,6.9522116,-3.7761946,-1.7945997,4.0186316 C01 [X(C22H14O7)] -1.0814541 0.0525327 -0.1950317 @ -0.000045187 0.000021809 -0.000049478 -0.000036369 -0.000057483 -0.000000179 0.000017281 -0.000010606 0.000030808 -0.000010147 0.000022324 0.000001171 0.000019608 0.000030810 0.000013177 -0.000003866 -0.000011136 0.000000614 -0.000043744 0.000012785 -0.000016555 0.000081710 -0.000051098 -0.000023705 0.000002276 0.000135396 -0.000000930 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-0.000002036 0.000006557 0.000007118 0.000000090 0.000004154 -0.000002057 -0.000005335 -0.000009233 0.000007428 0.000003711 -0.000003846 -0.000000990 -0.000003114 0.000000087 -0.000003524 -0.000004768 -0.000001783 -0.000001189 -0.000004927 -0.000003001 0.000029748 -0.000030799 0.000009931 376.2311999999997 AuxInfo=1/0/N:25,29,27,28,20,13,11,10,18,24,19,26,16,12,9,15,23,17,22,21,14,8,7,4,6,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:43OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s2s9;s3s8;s12;s3;s14;s4s13s15;s14;s15;s17;s18s19;s5s17;s6s19;s21;s22s23;s18;s7s23;s24;s26;s27s28;s9;s10;s10;s11;s11;s13;s20;s25;s25;s25;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000128448 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:25,29,27,28,20,13,11,10,18,24,19,26,16,12,9,15,23,17,22,21,14,8,7,4,6,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:43OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s2s9;s3s8;s12;s3;s14;s4s13s15;s14;s15;s17;s18s19;s5s17;s6s19;s21;s22s23;s18;s7s23;s24;s26;s27s28;s9;s10;s10;s11;s11;s13;s20;s25;s25;s25;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12511.inp" -scrdir="/scratch/" chk=000128448-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 000128448 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000049 0.081558 0.019774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.047299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2633.4163297781 318 752 318 101 101 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 43 43 43 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 0 376.2311999999997 AuxInfo=1/0/N:25,29,27,28,20,13,11,10,18,24,19,26,16,12,9,15,23,17,22,21,14,8,7,4,6,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:43OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s2s9;s3s8;s12;s3;s14;s4s13s15;s14;s15;s17;s18s19;s5s17;s6s19;s21;s22s23;s18;s7s23;s24;s26;s27s28;s9;s10;s10;s11;s11;s13;s20;s25;s25;s25;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030750 0.000000 3.724175 4.209094 0.000000 5.174395 7.445763 4.151069 0.000000 5.651193 4.579590 2.622132 6.584311 0.000000 9.746589 9.840593 6.065997 7.175822 5.527000 0.000000 7.883596 6.090847 5.128358 9.017445 2.511154 6.116619 0.000000 1.501928 2.543222 2.383769 4.952550 4.168231 8.448769 6.433592 0.000000 2.569858 1.501915 2.774427 6.125145 3.539150 8.503063 5.500308 1.514566 0.000000 1.507342 2.925272 3.549384 5.536829 5.255788 9.484267 7.370599 1.511583 2.608903 0.000000 2.987056 1.514409 4.047163 6.989788 4.605584 9.573353 6.281228 2.612100 1.498764 3.530458 0.000000 2.503038 3.898045 1.396315 3.628945 3.879019 7.264256 6.359912 1.497142 2.557802 2.591811 3.690429 0.000000 2.930708 5.067557 2.416972 2.390784 5.030524 7.486737 7.540022 2.564873 3.802616 3.289558 4.724086 1.366953 0.000000 4.920490 5.583508 1.396599 3.706254 2.982141 4.838553 5.330377 3.707583 4.130643 4.795249 5.312125 2.427582 2.834863 0.000000 5.225912 6.540268 2.455652 2.443270 4.408326 5.078847 6.720796 4.324723 5.078761 5.270197 6.166028 2.840602 2.513111 1.428637 0.000000 4.395772 6.351079 2.875637 1.275873 5.330174 6.557899 7.785748 3.897365 4.978057 4.651566 5.942908 2.472697 1.465405 2.526869 1.501857 0.000000 6.111723 6.205680 2.393568 4.952311 2.443704 3.706928 4.367002 4.761818 4.831271 5.865173 5.988148 3.694117 4.258911 1.429269 2.517515 3.867981 0.000000 6.650598 7.913150 3.750062 2.969201 5.221180 4.215114 7.267221 5.755548 6.440007 6.675529 7.506976 4.276307 3.856752 2.462704 1.436900 2.575112 2.904250 0.000000 7.337751 7.625252 3.682080 5.187054 3.717068 2.412131 5.189957 6.064331 6.230662 7.124580 7.349511 4.852813 5.128002 2.426758 2.852695 4.353494 1.427085 2.477007 0.000000 7.543577 8.342797 4.179697 4.372921 4.906880 2.804855 6.580124 6.451913 6.886017 7.445051 7.983278 5.061579 4.951848 2.784122 2.442849 3.841910 2.467684 1.410853 1.411502 0.000000 6.394828 5.759378 2.864842 6.269180 1.300094 4.228304 2.883415 4.928140 4.575801 6.030038 5.675021 4.256891 5.162875 2.571501 3.891863 5.095122 1.484984 4.388238 2.519642 3.819800 0.000000 8.667434 8.602430 4.952075 6.653877 4.255628 1.271576 4.981908 7.319378 7.292432 8.377899 8.373726 6.222042 6.604273 3.832098 4.354178 5.855708 2.560316 3.818380 1.503516 2.492384 2.956920 0.000000 7.843433 6.961702 4.330835 7.494296 2.387256 3.692515 2.456407 6.365642 5.898244 7.425565 6.912501 5.725199 6.590738 3.880189 5.058452 6.389017 2.542226 5.233449 2.900508 4.311398 1.471062 2.526734 0.000000 8.850516 8.267957 5.177893 7.673684 3.701157 2.413715 3.737666 7.408644 7.109410 8.468023 8.142640 6.553698 7.204559 4.373099 5.258018 6.716920 2.945784 5.033869 2.558448 3.833469 2.539947 1.487219 1.430692 0.000000 7.450563 9.096631 5.046987 2.789242 6.720213 5.090170 8.772783 6.785225 7.636012 7.585170 8.632327 5.290391 4.526228 3.876864 2.593241 3.067547 4.414214 1.511626 3.837474 2.514893 5.897046 4.998210 6.685676 6.342387 0.000000 8.448954 7.051234 5.243258 8.765898 2.802571 4.881696 1.369360 6.962256 6.234965 7.962195 7.122894 6.594054 7.620227 5.078707 6.359111 7.604461 3.857187 6.645413 4.340577 5.751481 2.510512 3.836387 1.440122 2.469478 8.111910 0.000000 10.202568 9.425751 6.559970 9.022754 4.854218 2.852967 4.209493 8.743585 8.351758 9.780921 9.333585 7.943890 8.612761 5.780948 6.629201 8.102233 4.354092 6.286302 3.849131 4.990670 3.825344 2.499807 2.467085 1.408407 7.497912 2.840822 0.000000 9.871404 8.398290 6.623096 9.973368 4.225030 5.103068 2.394844 8.383699 7.638848 9.361152 8.477737 7.989237 8.973231 6.338880 7.537301 8.858526 5.021339 7.638810 5.206325 6.577658 3.815888 4.325015 2.479239 2.837937 9.043357 1.422846 2.453210 0.000000 10.653713 9.476014 7.173943 10.079687 5.056323 4.270516 3.680888 9.166284 8.575306 10.172448 9.475010 8.569173 9.400584 6.623413 7.645172 9.067823 5.212060 7.480710 5.005202 6.256746 4.316164 3.804153 2.845425 2.446912 8.771258 2.448512 1.418440 1.404007 0.000000 3.531109 2.201887 2.395524 6.271408 2.474245 7.653755 4.420449 2.207636 1.096740 3.342875 2.257992 2.759472 4.100712 3.640833 4.810977 5.038618 4.060045 6.067928 5.480594 6.304163 3.587991 6.413166 4.850621 6.108788 7.391125 5.139342 7.312648 6.542360 7.490759 0.000000 2.204236 3.991720 3.775051 5.132955 5.703488 9.421712 7.874820 2.259334 3.553170 1.096437 4.581098 2.794011 3.161874 4.823794 5.093822 4.378343 5.957637 6.427498 7.096675 7.274881 6.303822 8.389478 7.686683 8.609592 7.213390 8.337567 9.933630 9.711643 10.422079 4.135345 0.000000 2.194980 2.508687 4.293823 6.628753 5.551602 10.168442 7.407124 2.234143 2.769129 1.095467 3.508039 3.530583 4.360131 5.609016 6.234781 5.715612 6.535567 7.634436 7.855742 8.305991 6.479500 9.014488 7.801137 8.946310 8.611906 8.155090 10.198429 9.528078 10.451024 3.512088 1.881113 0.000000 4.060399 2.209857 4.549991 7.677475 4.587837 9.586800 5.942411 3.561735 2.248388 4.576261 1.096003 4.452932 5.513346 5.700014 6.651835 6.602738 6.168011 7.905842 7.497865 8.238889 5.679533 8.384542 6.772627 8.026802 9.089730 6.839367 9.128877 8.124607 9.165830 2.585381 5.616278 4.509250 0.000000 2.612792 2.198558 4.545233 6.857342 5.527119 10.225276 7.334205 2.801749 2.237297 3.553008 1.095607 3.878415 4.656490 5.775739 6.416462 5.949169 6.629102 7.780073 7.940527 8.416580 6.506208 9.067965 7.805364 8.969362 8.762611 8.117207 10.206313 9.484610 10.430170 3.174040 4.570082 3.614093 1.871994 0.000000 2.586771 5.244345 3.399006 2.658259 5.977772 8.546171 8.474863 2.819518 4.180109 3.212146 4.892472 2.129357 1.092133 3.926298 3.511042 2.210225 5.348660 4.765193 6.205113 5.950495 6.209431 7.687919 7.651761 8.293983 5.207363 8.636839 9.702219 10.007435 10.472962 4.713241 3.028283 4.283674 5.779727 4.590701 0.000000 8.611837 9.427655 5.272853 5.078561 5.836363 2.407922 7.276938 7.542423 7.972372 8.514494 9.051700 6.140405 5.952963 3.877931 3.443559 4.744026 3.437317 2.176702 2.144875 1.094435 4.663897 2.629839 4.888562 4.108393 2.712937 6.305332 5.038246 6.941915 6.403750 7.368254 8.302428 9.381169 9.272559 9.481660 6.912270 0.000000 8.512158 10.024424 5.894936 3.875342 7.280261 4.691869 9.133988 7.779441 8.550506 8.604107 9.557756 6.283092 5.598609 4.619153 3.490501 4.149867 4.871294 2.157497 3.990478 2.579104 6.315243 4.876900 6.889979 6.319646 1.102658 8.329913 7.331668 9.118216 8.678031 8.216860 8.230406 9.609927 9.950476 9.740123 6.306659 2.305931 0.000000 7.353046 9.222783 5.279321 2.516488 7.163470 5.826723 9.291883 6.799891 7.819819 7.394282 8.881254 5.343506 4.451249 4.252382 2.914384 3.031618 4.951226 2.174039 4.509569 3.264025 6.423309 5.706333 7.286368 7.011627 1.103747 8.693497 8.184661 9.664006 9.435510 7.661428 6.877113 8.435127 9.451057 8.959474 5.007761 3.496487 1.801555 0.000000 7.333011 9.137217 5.292579 2.522681 7.115410 5.828722 9.253611 6.822025 7.678487 7.683645 8.519421 5.356055 4.451925 4.251102 2.915608 3.035087 4.936703 2.172963 4.500330 3.262673 6.392997 5.699946 7.263171 7.000277 1.103870 8.665322 8.178575 9.642848 9.424185 7.538613 7.378760 8.739457 8.965081 8.537154 4.997375 3.500741 1.801168 1.746894 0.000000 10.985341 10.393044 7.287261 9.332705 5.814414 2.508839 5.303134 9.553518 9.259140 10.589172 10.256422 8.642738 9.185126 6.359410 7.023607 8.522624 4.966897 6.462658 4.172283 5.084351 4.694195 2.680503 3.446775 2.156419 7.517456 3.934349 1.093692 3.451145 2.198510 8.247664 10.673877 11.068520 10.075102 11.087460 10.276175 4.893254 7.192343 8.224939 8.226621 0.000000 10.422005 8.671934 7.379417 10.913829 4.852140 6.179808 2.593469 8.950161 8.078124 9.879413 8.823867 8.707558 9.771804 7.237501 8.493185 9.764112 5.978219 8.673424 6.265072 7.648387 4.673326 5.418428 3.457432 3.931284 10.097432 2.164178 3.455413 1.093611 2.188864 6.990653 10.292926 9.936417 8.395250 9.870075 10.775909 8.033297 10.198646 10.703917 10.679990 4.373496 0.000000 11.739665 10.489146 8.268227 11.107885 6.126011 4.930682 4.556470 10.250572 9.631516 11.242399 10.500544 9.663604 10.486626 7.698418 8.683222 10.122398 6.280227 8.441401 5.980030 7.166602 5.410951 4.678651 3.940237 3.437120 9.676641 3.438227 2.180485 2.163812 1.094814 8.542216 11.488580 11.495608 10.149920 11.468815 11.561453 7.203600 9.503443 10.351413 10.343698 2.535666 2.520982 0.000000 6.847342 5.155481 4.163369 8.148869 1.568036 6.093559 1.039024 5.396942 4.483071 6.364224 5.331244 5.352336 6.562435 4.512461 5.931130 6.897204 3.736773 6.623885 4.774636 6.104751 2.287364 4.871211 2.436623 3.857172 8.134564 1.940078 4.636915 3.243528 4.388304 3.396240 6.890777 6.438683 5.080438 6.369270 7.472812 6.913767 8.596864 8.612415 8.567910 5.708826 3.600101 5.357494 0.000000 C22H14O7 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 0 376.2311999999997 AuxInfo=1/0/N:25,29,27,28,20,13,11,10,18,24,19,26,16,12,9,15,23,17,22,21,14,8,7,4,6,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:43OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s2s9;s3s8;s12;s3;s14;s4s13s15;s14;s15;s17;s18s19;s5s17;s6s19;s21;s22s23;s18;s7s23;s24;s26;s27s28;s9;s10;s10;s11;s11;s13;s20;s25;s25;s25;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280085 0.1268379 0.0835445 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= 107604 LenC2= 16810 LenP2D= 52165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.27D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 303 303 303 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1371.08911404927 -1371.07388204125 0.015232008020 -1369.12974712055 1.944134920697 -1371.18512449740 -2.055377376846 -1371.20124452819 -0.016120030799 -1371.47543576562 -0.274191237421 -1371.52931461521 -0.053878849595 -1371.53554437496 -0.006229759752 -1371.53811714945 -0.002572774486 -1371.53860831110 -0.000491161652 -1371.53865575008 -0.000047438977 -1371.53866671800 -0.000010967917 -1371.53866376675 0.000002951247 -1371.53866449691 -0.000000730160 -1371.53866729402 -0.000002797116 -1371.53866474482 0.000002549203 -1371.53866421305 0.000000531775 -1371.53870855238 -0.000044339338 -1371.53873514765 -0.000026595266 -1371.53873341781 0.000001729838 -1371.53873527934 -0.000001861522 -1371.53873534642 -0.000000067081 -1371.53873534723 -0.000000000810 -1371.53873534741 -0.000000000186 -1371.53873534750 -0.000000000083 -1371.53873534756 -0.000000000068 -1371.53873535 26 1.365326722306e+03 -8.469998628628e+03 3.099716841196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.55D+03 2.05D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 6.71D+02 4.84D+00. 129 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 2.63D+00 1.38D-01. 129 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.13D-03 2.47D-03. 115 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 4.96D-07 4.47D-05. 29 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 6.93D-11 7.78D-07. 2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 2.05D-14 1.30D-08. 1 vectors produced by pass 7 Test12= 2.19D-14 1.00D-09 XBig12= 8.74D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 663 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.215 -40.660 361.545 2.959 5.448 127.805 779.473 -83.923 906.881 -1.702 33.525 216.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8455.400S Sun Jul 2 22:03:37 2017 -18.86510 -18.80441 -18.80008 -18.79227 -18.78582 -18.78017 -18.75726 -10.02881 -10.02602 -10.01989 -10.01724 -10.00688 -10.00524 -10.00332 -9.97398 -9.97187 -9.96796 -9.96536 -9.96328 -9.96228 -9.95928 -9.95343 -9.95315 -9.94544 -9.93924 -9.93858 -9.93666 -9.93560 -9.90384 -1.05752 -1.00209 -1.00148 -0.97416 -0.97154 -0.96854 -0.95233 -0.83700 -0.81551 -0.77629 -0.76506 -0.74106 -0.72598 -0.71120 -0.69218 -0.66876 -0.64115 -0.63505 -0.63133 -0.62175 -0.59532 -0.58834 -0.58481 -0.55886 -0.53717 -0.53447 -0.51262 -0.50292 -0.49434 -0.48570 -0.47885 -0.47601 -0.45997 -0.44894 -0.44672 -0.44133 -0.43036 -0.42627 -0.41893 -0.41797 -0.40566 -0.39989 -0.39492 -0.39078 -0.38392 -0.38154 -0.37562 -0.37366 -0.37010 -0.36542 -0.35981 -0.35755 -0.35476 -0.35179 -0.34879 -0.34510 -0.33731 -0.33285 -0.32517 -0.32256 -0.31534 -0.28484 -0.27029 -0.26639 -0.26166 -0.25030 -0.24491 -0.23873 -0.23145 -0.22788 -0.22543 -0.21301 -0.16232 -0.11372 -0.10811 -0.07768 -0.06444 -0.02885 -0.01525 -0.00403 0.00289 0.01694 0.02907 0.03335 0.05943 0.07428 0.08118 0.08508 0.08923 0.09804 0.10233 0.11046 0.11435 0.11655 0.12133 0.12381 0.12580 0.13201 0.13766 0.14613 0.15180 0.15701 0.16506 0.16631 0.16886 0.17407 0.17498 0.18326 0.18507 0.19117 0.19604 0.20458 0.20643 0.21104 0.21953 0.22062 0.22475 0.22732 0.23253 0.23487 0.24162 0.24716 0.25657 0.26415 0.26800 0.27262 0.27313 0.27725 0.27948 0.28730 0.29199 0.29416 0.29697 0.29980 0.30102 0.30989 0.31455 0.31994 0.32611 0.32914 0.33325 0.33794 0.33932 0.34589 0.35031 0.35453 0.35730 0.35907 0.36529 0.36793 0.36969 0.37210 0.37304 0.37739 0.38157 0.39251 0.39604 0.39732 0.40235 0.40903 0.42043 0.43306 0.43866 0.44551 0.44702 0.45319 0.46006 0.46444 0.47991 0.48093 0.48733 0.49322 0.49596 0.50609 0.51215 0.51672 0.52737 0.52945 0.53207 0.56467 0.56894 0.57084 0.57216 0.58860 0.59648 0.60071 0.61438 0.63127 0.64462 0.64955 0.67255 0.68965 0.69315 0.71375 0.71926 0.73020 0.73624 0.74463 0.77255 0.77347 0.78521 0.79335 0.79942 0.81139 0.82410 0.82667 0.83358 0.84397 0.85487 0.87472 0.87616 0.88097 0.89797 0.90895 0.91575 0.92088 0.93258 0.94617 0.95944 0.96261 0.98339 0.98597 1.00161 1.02530 1.03048 1.03585 1.03960 1.06811 1.08178 1.08559 1.09674 1.11221 1.12034 1.12626 1.13493 1.14580 1.15100 1.16216 1.17043 1.17601 1.19600 1.19922 1.21262 1.22503 1.24738 1.25447 1.27841 1.33052 1.34835 1.37552 1.40425 1.43199 1.48397 1.61331 1.64646 1.68446 1.72178 1.72999 1.75567 1.76971 22.21167 22.39510 22.42174 22.47221 22.48993 22.51082 22.53254 22.54602 22.55525 22.58580 22.60294 22.61040 22.61896 22.64009 22.64268 22.68082 22.68943 22.70410 22.71635 22.74268 22.76075 22.78700 41.47909 41.48821 41.51680 41.52739 41.54041 41.54835 41.56113 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284195 -0.290222 -0.244093 -0.233398 -0.319376 -0.179820 -0.381702 0.201219 -0.197133 -0.400177 -0.362394 0.329964 -0.435890 0.064461 0.070535 0.132751 0.182943 0.418109 0.280288 -0.702299 0.038726 -0.285381 0.036569 0.334852 -0.795273 0.126732 -0.413506 -0.350129 -0.190568 0.320159 0.234078 0.271627 0.227867 0.248278 0.298505 0.301462 0.227692 0.260733 0.260865 0.294745 0.267716 0.245422 0.389256 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 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.284195 -0.290222 -0.244093 -0.233398 -0.319376 -0.179820 0.007553 0.201219 0.123027 0.105527 0.113751 0.329964 -0.137385 0.064461 0.070535 0.132751 0.182943 0.418109 0.280288 -0.400837 0.038726 -0.285381 0.036569 0.334852 -0.045983 0.126732 -0.118761 -0.082412 0.054854 0.00000 1.09293942e+00 -1.03410733e-01 -6.93144737e-02 3.95215411e+02 -4.06597756e+01 3.61545162e+02 2.95927918e+00 5.44831800e+00 1.27804862e+02 -6.2550 -0.0010 -0.0009 -0.0009 3.9695 5.9921 25.9168 27.9427 42.6566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8754 27.9382 42.6557 56.2925 63.5245 74.3600 98.2948 121.4432 131.6192 147.7517 159.9215 187.5589 196.1440 207.9552 228.3193 231.8119 239.0630 256.2777 269.0954 279.4983 308.7370 318.9419 327.6614 341.5518 376.0005 414.8033 423.0873 431.2575 440.0229 465.7483 483.3113 495.2898 496.2418 512.9158 550.8318 560.6394 577.3362 583.0488 589.3874 635.4343 640.1130 654.7131 663.3740 679.5748 714.2887 720.3255 740.6560 753.9617 777.3388 779.8737 811.1068 812.2683 823.5053 832.3330 865.3148 875.2305 894.3960 900.9192 930.5332 931.7762 953.3280 955.8083 966.0290 996.9841 1001.2421 1007.7307 1020.9357 1034.5674 1044.9961 1052.4020 1057.3125 1071.2309 1084.1515 1114.2552 1126.9895 1132.4536 1139.5578 1174.4734 1206.9032 1218.9406 1230.7741 1236.1781 1242.8385 1267.1199 1293.3464 1302.2162 1313.9813 1324.1716 1338.3024 1379.1124 1385.3826 1388.9943 1405.3017 1414.2675 1432.6612 1444.3452 1444.6304 1446.3087 1455.8317 1459.1497 1463.9885 1518.5670 1541.5872 1551.6823 1566.7794 1575.9572 1600.0533 1623.0538 1642.0560 2731.0573 2996.2234 3074.6604 3077.8471 3079.4653 3100.4160 3120.6111 3148.7829 3155.5188 3169.9809 3181.7514 3191.8134 3194.8479 3197.4166 5.1702 8.0515 7.5463 4.7278 6.8642 5.6031 5.8400 6.4110 6.5798 6.4737 4.2834 2.1334 1.7229 5.0372 5.8273 4.9534 5.0583 6.7231 4.3728 6.0470 5.3837 4.9402 6.3671 8.0725 7.8177 5.0080 8.3059 8.4309 5.1484 9.4817 4.8017 6.7180 7.5641 5.0790 7.4995 5.1658 6.1914 4.7574 5.1817 5.6214 7.5138 4.4492 5.5854 7.1833 3.4233 6.6842 6.0685 6.9463 3.4940 5.3656 2.9126 2.3473 6.2574 4.4860 3.2843 4.7479 2.9048 1.5710 5.1071 1.3619 1.5523 1.1275 2.6968 3.2352 1.3760 1.9180 1.5411 1.3755 1.6196 2.2984 1.5632 2.4947 2.4589 1.3474 1.8951 1.7612 1.3462 1.1853 1.9382 2.9004 1.7929 1.9971 2.4441 2.7108 3.5957 4.5242 5.9054 4.2414 5.3107 7.5426 3.1346 2.0486 1.5042 5.8169 3.0942 1.0465 3.3001 1.1781 4.2837 1.2641 1.2241 6.5981 4.1467 9.4401 7.8534 4.4615 7.2821 6.1666 8.4220 1.0701 1.0367 1.0519 1.0944 1.0520 1.1023 1.0919 1.0879 1.0917 1.0929 1.0983 1.0928 1.1200 1.1205 0.0020 0.0037 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