Gaussian 09 GINC-KIMIK2028 CBGUSER 000256874 EM64L-G09RevD.01 23-Feb-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 359.12149999999974 0 1 AuxInfo=1/0/N:25,23,24,21,22,16,17,13,14,19,20,8,9,11,15,12,7,10,18,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.3,25.1/rA:47ClClOO1NNC3CCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3;s6s10;;s7;s7;s10;s12s13;s12s14;s4s6s12;s1s8;s2s9;s15;s15;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s11;s13;s14;s6;s16;s17;s19;s19;s20;s20;s21;s22;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30544.inp" -scrdir="/scratch/" chk=000256874.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 000256874 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 35 35 16 16 14 14 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 19 20 10 44 18 7 8 9 11 18 35 13 14 19 26 27 20 28 29 11 15 30 31 32 16 17 18 16 33 17 34 21 22 36 37 38 39 40 41 23 42 24 43 25 45 25 46 47 1.7911 1.7906 1.4441 0.9752 1.2226 1.3956 1.4806 1.4802 1.4778 1.4019 1.0111 1.4217 1.4218 1.5297 1.1183 1.1181 1.53 1.118 1.1183 1.549 1.5112 1.1155 1.1113 1.1182 1.402 1.4072 1.4855 1.3889 1.0856 1.387 1.0862 1.4033 1.4003 1.0914 1.0951 1.1065 1.1084 1.1086 1.1064 1.3967 1.0906 1.3981 1.0922 1.3996 1.0886 1.398 1.0884 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 7 7 8 11 11 18 5 5 13 5 5 5 19 19 26 5 5 5 20 20 28 3 3 3 11 11 15 6 6 6 10 10 31 16 16 17 7 7 16 7 7 17 10 10 21 12 12 13 12 12 14 4 4 6 1 1 1 8 8 38 2 2 2 9 9 40 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 44 8 9 9 18 35 35 13 14 14 19 26 27 26 27 27 20 28 29 28 29 29 11 15 30 15 30 30 10 31 32 31 32 32 17 18 18 16 33 33 17 34 34 21 22 22 13 36 36 14 37 37 6 12 12 8 38 39 38 39 39 9 40 41 40 41 41 23 42 42 24 43 43 25 45 45 25 46 46 24 47 47 109.7315 121.7291 121.7981 116.4581 120.3194 117.1448 122.2718 120.6722 120.6375 118.6902 111.8035 109.8462 109.5447 109.5085 110.5767 105.3613 112.05 109.7018 109.4027 109.5154 110.6204 105.331 108.7868 106.4667 108.471 110.6405 111.1389 111.1728 111.1161 109.7107 109.6056 109.6563 109.1349 107.5433 119.0671 123.1579 117.7306 120.1679 120.6661 119.1659 120.1131 120.7441 119.1342 118.9709 120.9404 120.0887 120.961 120.0307 119.0034 120.9775 118.9611 120.061 119.8893 124.0634 116.0437 109.9489 107.2781 107.3539 111.3868 112.238 108.4292 110.0125 107.3517 107.2434 112.2315 111.3987 108.3941 119.77 120.2157 120.0143 119.8664 119.4199 120.71 120.185 119.8275 119.9873 120.129 119.8154 120.0556 119.9604 119.9756 120.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 44 44 44 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 18 35 35 35 11 11 35 35 5 5 14 14 5 5 13 13 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 15 15 15 30 30 30 3 3 11 11 30 30 17 17 18 18 16 16 18 18 16 16 17 17 7 7 33 33 7 7 34 34 10 10 22 22 10 10 21 21 15 15 42 42 15 15 43 43 21 21 45 45 22 22 46 46 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 15 30 13 14 13 14 19 26 27 19 26 27 20 28 29 20 28 29 10 31 32 10 31 32 4 12 4 12 16 33 16 33 17 34 17 34 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 6 31 32 6 31 32 6 31 32 21 22 21 22 21 22 13 36 13 36 14 37 14 37 4 6 4 6 12 36 12 36 12 37 12 37 23 42 23 42 24 43 24 43 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 75.6095 -165.128 -45.4042 -179.8393 0.2597 -1.2795 178.8195 -83.6645 38.1235 153.3997 97.7027 -140.5093 -25.2331 -82.6939 39.168 154.247 95.9379 -142.2002 -27.1213 -82.9685 155.6059 37.7335 102.7993 -18.6262 -136.4986 0.9764 -178.3552 174.905 -4.4266 -179.194 0.6907 0.7088 -179.4064 179.6809 -1.3997 -0.222 178.6974 -77.705 163.5127 41.7153 160.3129 41.5306 -80.2668 44.6424 -74.1398 164.0627 -79.3559 40.1004 161.8564 158.6756 -81.8681 39.8879 43.0128 162.4691 -75.7749 -75.4258 46.0316 163.595 167.9535 -70.5891 46.9743 43.9361 165.3936 -77.0431 163.4983 -16.6179 -78.4547 101.4291 45.5432 -134.573 -1.332 177.8522 -178.8545 0.3297 1.8281 -177.953 179.485 -0.2961 141.6393 -39.0603 -35.9143 143.3861 0.0741 -179.1183 -179.8123 0.9952 -1.0533 178.7253 -179.9901 -0.2114 179.6596 -0.394 -0.2252 179.7212 -179.8206 0.8741 0.0619 -179.2434 0.1798 -179.9501 -179.7667 0.1034 0.1475 -179.7875 179.4437 -0.4913 0.0288 179.9015 -179.8412 0.0315 -0.1932 179.9343 179.7416 -0.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 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= 102064 LenC2= 14926 LenP2D= 45154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00262 0.00347 0.00382 0.00400 0.00648 0.00787 0.00908 0.00933 0.01036 0.01132 0.01515 0.01630 0.01693 0.01840 0.01967 0.01990 0.02053 0.02073 0.02097 0.02099 0.02104 0.02107 0.02112 0.02115 0.02116 0.02119 0.02141 0.02162 0.02283 0.02576 0.04224 0.04655 0.04739 0.04837 0.05044 0.05332 0.05419 0.05444 0.05468 0.05523 0.05692 0.05740 0.05915 0.07793 0.09219 0.09616 0.09694 0.12648 0.13188 0.13398 0.14873 0.15363 0.15645 0.15977 0.15988 0.15998 0.16000 0.16000 0.16001 0.16013 0.16019 0.16063 0.16088 0.16120 0.16373 0.18317 0.19652 0.20707 0.21976 0.22001 0.22009 0.22018 0.22085 0.22153 0.22488 0.22858 0.23197 0.23555 0.23660 0.24172 0.24509 0.25013 0.25060 0.25159 0.25607 0.26695 0.26868 0.28256 0.29531 0.30219 0.31740 0.31857 0.31898 0.31950 0.32023 0.32108 0.32574 0.32774 0.32809 0.32899 0.32961 0.32979 0.33624 0.34232 0.34348 0.34605 0.34697 0.34769 0.34880 0.34983 0.35015 0.35070 0.35189 0.35262 0.35501 0.37149 0.39223 0.40413 0.41675 0.41863 0.42323 0.43797 0.44149 0.45052 0.45548 0.45767 0.45856 0.45895 0.46174 0.46760 0.47717 0.48885 0.52161 0.87946 RFO step: Lambda=-1.04428931D-07. 1 2 3 0.00101479 0.00000107 0.00000000 0.00000064 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.58020 3.57893 2.77992 1.87370 2.40963 2.65074 2.78125 2.78019 2.78524 2.63807 1.92711 2.70824 2.70984 2.90192 2.09539 2.08300 2.90245 2.09569 2.08305 2.94289 2.87145 2.09608 2.08654 2.08762 2.68257 2.68130 2.82839 2.65533 2.06588 2.64814 2.06595 2.67989 2.67521 2.07378 2.06959 2.08089 2.07704 2.07725 2.08111 2.66916 2.07397 2.67138 2.06684 2.67364 2.07106 2.67236 2.07152 2.07115 1.87036 2.11498 2.11608 2.05209 2.10338 2.06676 2.08647 2.12125 2.12157 2.04035 1.99893 1.92225 1.89346 1.88493 1.91199 1.84626 2.00028 1.92156 1.89423 1.88457 1.91097 1.84607 1.91496 1.89858 1.92253 1.92853 1.87848 1.92086 1.95424 1.89465 1.90725 1.89819 1.90178 1.90729 2.04922 2.17764 2.05622 2.11493 2.10780 2.06044 2.11507 2.10694 2.06116 2.08278 2.11681 2.08299 2.12183 2.11190 2.04892 2.12472 2.05453 2.10393 2.10117 2.13393 2.04808 1.93130 1.83661 1.83345 1.94519 1.97269 1.93657 1.93248 1.83343 1.83598 1.97212 1.94496 1.93689 2.10185 2.09014 2.09111 2.09754 2.07170 2.11369 2.09604 2.09150 2.09563 2.10069 2.08977 2.09271 2.08724 2.09715 2.09877 1.04471 -3.12694 -1.02019 3.12881 -0.01810 -0.00383 3.13244 -1.36641 0.76191 2.77506 1.76655 -2.38831 -0.37517 -1.38474 0.74356 2.75654 1.76549 -2.38940 -0.37642 -1.41364 2.77378 0.69505 1.97467 -0.12110 -2.19983 0.04856 -3.08994 2.94068 -0.19783 -3.13048 0.01713 0.01620 -3.11938 3.14110 -0.00453 -0.00558 3.13198 -1.17334 3.07255 0.87741 2.96128 0.92399 -1.27116 0.95832 -1.07898 3.00907 -1.18989 0.86124 3.05618 2.94496 -1.28708 0.90785 0.94295 2.99409 -1.09416 -1.01937 1.07433 -3.13122 -3.11273 -1.01903 1.05860 1.07263 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0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00010 -0.00006 0.00005 0.00002 -0.00012 -0.00008 0.00017 -0.00009 0.00002 0.00001 -0.00003 -0.00009 -0.00013 0.00029 -0.00017 0.00011 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00008 0.00002 0.00002 -0.00003 0.00000 -0.00008 0.00008 0.00000 -0.00004 0.00004 -0.00007 0.00013 -0.00006 0.00004 0.00003 0.00004 -0.00008 0.00001 -0.00004 0.00007 -0.00003 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00151 -0.00143 -0.00141 -0.00003 0.00003 -0.00005 0.00001 -0.00022 -0.00026 -0.00023 -0.00020 -0.00024 -0.00021 0.00010 0.00024 0.00011 0.00008 0.00022 0.00010 0.00050 0.00085 0.00078 0.00189 0.00224 0.00217 0.00010 0.00022 -0.00134 -0.00121 0.00013 0.00013 0.00008 0.00008 -0.00011 -0.00010 -0.00005 -0.00004 -0.00007 -0.00009 0.00002 -0.00005 -0.00007 0.00004 -0.00008 -0.00010 0.00001 0.00018 0.00018 0.00012 0.00001 0.00002 -0.00004 0.00011 0.00012 0.00006 0.00052 0.00019 0.00014 0.00035 0.00003 -0.00003 0.00037 0.00004 -0.00001 0.00010 0.00041 0.00012 0.00042 0.00012 0.00043 -0.00007 -0.00018 -0.00007 -0.00019 0.00010 0.00001 0.00010 0.00001 -0.00063 -0.00076 -0.00064 -0.00076 -0.00002 0.00009 -0.00002 0.00009 -0.00003 0.00006 -0.00004 0.00005 0.00021 0.00008 -0.00009 -0.00022 -0.00017 -0.00029 0.00014 0.00001 0.00000 -0.00002 0.00014 0.00012 -0.00010 -0.00007 0.00003 0.00006 0.00004 0.00000 0.00006 0.00002 0.00001 0.00005 -0.00002 0.00002 0.00003 0.00006 -0.00018 -0.00009 -0.00022 0.00000 0.00004 0.00002 0.00022 0.00010 0.00003 0.00005 -0.00003 -0.00017 0.00008 -0.00001 -0.00017 0.00001 0.00000 0.00008 0.00006 -0.00005 0.00001 0.00003 -0.00005 0.00006 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00012 -0.00006 0.00022 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0.00045 0.00024 0.00028 0.00042 0.00030 0.00035 0.00048 -0.00027 -0.00018 -0.00033 -0.00035 -0.00025 -0.00040 -0.00017 -0.00007 -0.00022 0.00008 -0.00037 -0.00049 0.00007 -0.00038 -0.00050 0.00001 -0.00044 -0.00056 0.00062 0.00090 0.00046 0.00075 0.00054 0.00083 -0.00015 -0.00045 -0.00015 -0.00046 0.00018 0.00018 0.00018 0.00018 -0.00206 -0.00188 -0.00206 -0.00188 -0.00005 0.00025 -0.00008 0.00022 0.00000 0.00000 0.00005 0.00005 0.00024 0.00020 -0.00004 -0.00008 -0.00020 -0.00038 0.00008 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00008 -0.00003 0.00010 0.00016 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00005 -0.00002 0.00000 3.58023 3.57899 2.77973 1.87362 2.40941 2.65074 2.78129 2.78021 2.78546 2.63818 1.92714 2.70829 2.70981 2.90175 2.09548 2.08299 2.90228 2.09570 2.08305 2.94298 2.87152 2.09602 2.08654 2.08765 2.68252 2.68136 2.82837 2.65532 2.06585 2.64816 2.06595 2.67987 2.67524 2.07377 2.06960 2.08091 2.07704 2.07726 2.08115 2.66919 2.07396 2.67138 2.06682 2.67365 2.07106 2.67237 2.07153 2.07115 1.87048 2.11491 2.11630 2.05193 2.10337 2.06626 2.08661 2.12135 2.12140 2.04042 1.99896 1.92226 1.89342 1.88492 1.91207 1.84617 2.00036 1.92160 1.89420 1.88452 1.91109 1.84589 1.91477 1.89867 1.92254 1.92857 1.87852 1.92086 1.95409 1.89452 1.90762 1.89790 1.90208 1.90718 2.04927 2.17764 2.05617 2.11489 2.10778 2.06050 2.11502 2.10688 2.06128 2.08284 2.11680 2.08295 2.12182 2.11173 2.04910 2.12470 2.05449 2.10399 2.10116 2.13420 2.04782 1.93132 1.83661 1.83354 1.94511 1.97279 1.93646 1.93261 1.83340 1.83597 1.97217 1.94492 1.93678 2.10187 2.09020 2.09104 2.09756 2.07171 2.11366 2.09606 2.09148 2.09563 2.10070 2.08975 2.09272 2.08721 2.09715 2.09880 1.04350 -3.12817 -1.02135 3.12895 -0.01809 -0.00378 3.13236 -1.36666 0.76169 2.77472 1.76639 -2.38845 -0.37542 -1.38460 0.74373 2.75649 1.76555 -2.38931 -0.37654 -1.41262 2.77534 0.69660 1.97732 -0.11790 -2.19664 0.04869 -3.09000 2.93906 -0.19963 -3.13038 0.01725 0.01642 -3.11913 3.14103 -0.00465 -0.00578 3.13173 -1.17308 3.07286 0.87785 2.96152 0.92427 -1.27074 0.95862 -1.07863 3.00955 -1.19017 0.86107 3.05586 2.94462 -1.28734 0.90746 0.94278 2.99401 -1.09438 -1.01929 1.07396 -3.13172 -3.11266 -1.01941 1.05810 1.07264 -3.11730 -1.03979 2.85763 -0.32125 -1.32253 1.78178 0.74977 -2.42910 -0.01123 3.09417 -3.13685 -0.03145 0.02204 -3.12021 -3.13439 0.00656 2.91455 -0.23001 -0.21101 2.92761 -0.00802 -3.11467 3.12768 0.02104 -0.01370 3.12856 3.13187 -0.00905 3.10088 -0.05463 -0.00416 3.12351 -3.10227 0.06303 0.00204 -3.11585 0.00127 3.13600 -3.12639 0.00833 0.00298 -3.13325 3.12029 -0.01594 0.00375 3.13710 -3.13096 0.00239 -0.00587 -3.13922 3.13034 -0.00300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000014 0.007383 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.085720e-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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 19 20 10 44 18 7 8 9 11 18 35 13 14 19 26 27 20 28 29 11 15 30 31 32 16 17 18 16 33 17 34 21 22 36 37 38 39 40 41 23 42 24 43 25 45 25 46 47 1.8946 1.8939 1.4711 0.9915 1.2751 1.4027 1.4718 1.4712 1.4739 1.396 1.0198 1.4331 1.434 1.5356 1.1088 1.1023 1.5359 1.109 1.1023 1.5573 1.5195 1.1092 1.1041 1.1047 1.4196 1.4189 1.4967 1.4051 1.0932 1.4013 1.0933 1.4181 1.4157 1.0974 1.0952 1.1012 1.0991 1.0992 1.1013 1.4125 1.0975 1.4136 1.0937 1.4148 1.096 1.4142 1.0962 1.096 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 7 7 8 11 11 18 5 5 13 5 5 5 19 19 26 5 5 5 20 20 28 3 3 3 11 11 15 6 6 6 10 10 31 16 16 17 7 7 16 7 7 17 10 10 21 12 12 13 12 12 14 4 4 6 1 1 1 8 8 38 2 2 2 9 9 40 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 44 8 9 9 18 35 35 13 14 14 19 26 27 26 27 27 20 28 29 28 29 29 11 15 30 15 30 30 10 31 32 31 32 32 17 18 18 16 33 33 17 34 34 21 22 22 13 36 36 14 37 37 6 12 12 8 38 39 38 39 39 9 40 41 40 41 41 23 42 42 24 43 43 25 45 45 25 46 46 24 47 47 107.1636 121.1792 121.2427 117.5762 120.5148 118.4168 119.5457 121.5389 121.5571 116.9033 114.5302 110.1369 108.4872 107.9983 109.5488 105.7828 114.6074 110.0975 108.5314 107.9779 109.4904 105.7719 109.7193 108.7807 110.1527 110.4966 107.6291 110.0571 111.97 108.5554 109.2774 108.7585 108.9637 109.2794 117.4117 124.7695 117.8128 121.1765 120.768 118.0546 121.1847 120.7189 118.096 119.3346 121.2843 119.3466 121.5721 121.0031 117.3945 121.7376 117.7158 120.5466 120.3881 122.2654 117.3462 110.6556 105.2298 105.0492 111.4513 113.0268 110.9573 110.7229 105.0476 105.1938 112.9939 111.4381 110.9758 120.4272 119.7562 119.8119 120.1803 118.6999 121.1053 120.0942 119.8339 120.0707 120.3608 119.735 119.9034 119.5899 120.1576 120.2508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D112 D113 44 44 44 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 18 35 35 35 11 11 35 35 5 5 14 14 5 5 13 13 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 15 15 15 30 30 30 3 3 11 11 30 30 17 17 18 18 16 16 18 18 16 16 17 17 7 7 33 33 7 7 34 34 10 10 22 22 10 10 21 21 15 15 42 42 15 15 43 43 21 21 45 45 22 22 46 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 15 30 13 14 13 14 19 26 27 19 26 27 20 28 29 20 28 29 10 31 32 10 31 32 4 12 4 12 16 33 16 33 17 34 17 34 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 6 31 32 6 31 32 6 31 32 21 22 21 22 21 22 13 36 13 36 14 37 14 37 4 6 4 6 12 36 12 36 12 37 12 37 23 42 23 42 24 43 24 43 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 59.8575 -179.1604 -58.4525 179.2677 -1.0372 -0.2197 179.4754 -78.2898 43.6545 158.9991 101.2157 -136.8399 -21.4954 -79.3398 42.6029 157.938 101.155 -136.9023 -21.5672 -80.9955 158.9256 39.8234 113.1403 -6.9386 -126.0408 2.7825 -177.0408 168.4883 -11.3349 -179.3633 0.9815 0.928 -178.7272 179.9717 -0.2594 -0.3196 179.4493 -67.2276 176.0442 50.2717 169.6688 52.9405 -72.8319 54.9075 -61.8208 172.4068 -68.1758 49.3457 175.1064 168.734 -73.7445 52.0163 54.027 171.5485 -62.6908 -58.4054 61.5548 -179.406 -178.3463 -58.3861 60.6532 61.4572 -178.5826 -59.5434 163.6945 -18.4577 -75.802 102.0458 42.9277 -139.2245 -0.6349 177.3089 -179.7197 -1.7759 1.2526 -178.7847 -179.5974 0.3654 167.1094 -13.0709 -11.9721 167.8476 -0.4567 -178.4717 179.2075 1.1926 -0.7851 179.2531 179.4401 -0.5216 177.6539 -3.1414 -0.2361 178.9686 -177.7355 3.6331 0.1121 -178.5194 0.073 179.6793 -179.1312 0.475 0.1754 -179.5202 178.7734 -0.9222 0.2143 179.7434 -179.391 0.1381 -0.3386 -179.8673 179.3564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 359.12149999999974 AuxInfo=1/0/N:25,23,24,21,22,16,17,13,14,19,20,8,9,11,15,12,7,10,18,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.3,25.1/rA:47ClClOO1NNC3CCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3;s6s10;;s7;s7;s10;s12s13;s12s14;s4s6s12;s1s8;s2s9;s15;s15;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s11;s13;s14;s6;s16;s17;s19;s19;s20;s20;s21;s22;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.959531 0.000000 11.514515 10.966217 0.000000 9.030133 8.927998 4.430121 0.000000 3.313377 3.337947 8.859201 6.438361 0.000000 8.897318 9.136717 3.050486 2.273456 6.481388 0.000000 4.370810 4.391186 7.563529 5.067895 1.395605 5.116504 0.000000 2.723505 3.490677 10.063947 7.158560 1.480589 7.508484 2.512614 0.000000 3.487822 2.724382 9.274150 7.469186 1.480173 7.206229 2.513088 2.517121 0.000000 11.294814 10.905378 1.444136 3.309764 8.637985 2.496490 7.272711 9.698950 9.271590 0.000000 10.313872 10.562308 2.434270 2.765707 7.944600 1.477777 6.570379 8.931400 8.680855 1.548980 0.000000 6.878314 6.916715 5.104914 2.395049 4.220307 2.449679 2.824777 5.155680 5.155701 4.567879 3.827972 0.000000 5.349335 4.928632 6.461895 4.768272 2.448143 4.335714 1.421735 3.816831 2.901158 6.379342 5.801993 2.428609 0.000000 4.908076 5.367228 7.524798 4.279849 2.447749 4.814335 1.421767 2.899022 3.816645 6.970764 6.165903 2.431687 2.446133 0.000000 12.674111 12.347215 2.367766 4.270570 10.065681 3.813999 8.685850 11.064826 10.753598 1.511157 2.516580 5.917788 7.856807 8.267331 0.000000 6.515631 6.192326 5.149050 3.590889 3.712626 2.982079 2.436218 4.948798 4.290080 4.998193 4.433673 1.401963 1.388930 2.802698 6.471454 0.000000 6.164027 6.537787 6.421793 2.918073 3.710142 3.640218 2.433908 4.286011 4.946952 5.727620 4.898903 1.407189 2.800576 1.386998 6.960214 2.421284 0.000000 8.277020 8.322006 4.064541 1.222649 5.704480 1.401929 4.309031 6.591273 6.618340 3.263636 2.498187 1.485521 3.808682 3.765549 4.511609 2.539778 2.476359 0.000000 1.791092 4.801816 10.580240 7.615271 2.492889 7.827219 3.285957 1.529682 3.407660 10.180391 9.213296 5.648190 4.548149 3.424737 11.504479 5.568325 4.706287 7.013902 0.000000 4.801387 1.790596 9.421350 7.814020 2.496434 7.691775 3.282355 3.394685 1.529998 9.478811 9.126577 5.655292 3.426735 4.538409 10.958999 4.712417 5.560755 7.050276 4.624002 0.000000 13.069671 12.748655 3.666950 4.214085 10.461425 4.457203 9.071650 11.321146 11.293107 2.511372 3.222807 6.271913 8.421481 8.457983 1.403264 7.056373 7.099752 4.810328 11.758611 11.491467 0.000000 13.672238 13.390610 2.672962 5.599746 11.127285 4.789001 9.766433 12.197507 11.712281 2.533816 3.456292 7.052917 8.831165 9.450262 1.400266 7.456631 8.174935 5.700661 12.603444 11.921097 2.429012 0.000000 14.394443 14.121226 4.771266 5.511599 11.832137 5.789213 10.441574 12.657059 12.684113 3.797984 4.471854 7.637355 9.813518 9.779668 2.422007 8.447716 8.409259 6.166500 13.061441 12.882379 1.396677 2.798753 0.000000 14.944420 14.702909 4.060882 6.630289 12.424884 6.049901 11.050675 13.446303 13.059315 3.814355 4.644963 8.290813 10.167969 10.649038 2.421806 8.785589 9.334259 6.883616 13.826972 13.267219 2.799992 1.398080 2.422313 0.000000 15.280468 15.042237 4.930156 6.594683 12.747431 6.473016 11.356223 13.658171 13.506581 4.308142 5.060260 8.546866 10.609738 10.797895 2.797133 9.224205 9.438947 7.082640 14.038799 13.710393 2.423873 2.423081 1.399568 1.398037 0.000000 3.689064 3.895180 9.983249 6.714559 2.137075 7.397824 2.698319 1.118334 3.370918 9.482228 8.760310 4.974991 4.080961 2.606498 10.784508 5.017957 3.922854 6.324839 2.175583 3.960652 10.911920 11.990064 12.217027 13.187991 13.293058 0.000000 2.800398 2.756875 10.909811 8.126639 2.133029 8.478461 3.384757 1.118065 2.580875 10.605460 9.915051 6.115160 4.552175 3.928481 11.993585 5.782475 5.307412 7.565710 2.189108 3.164787 12.266117 13.118714 13.611422 14.384077 14.612414 1.778539 0.000000 3.894773 3.684521 8.699811 7.349621 2.134598 6.751536 2.701797 3.376907 1.117971 8.825193 8.212276 4.971886 2.609986 4.086867 10.322857 3.927096 5.020665 6.370848 3.985992 2.175677 10.978883 11.186876 12.369324 12.555523 13.099228 4.234724 3.613001 0.000000 2.763714 2.790241 10.307997 8.432157 2.131046 8.162723 3.386181 2.586048 1.118321 10.304723 9.640096 6.112843 3.930579 4.554345 11.781740 5.310755 5.781751 7.585944 3.182644 2.190136 12.314873 12.732296 13.700958 14.078047 14.526572 3.614524 2.346989 1.778096 0.000000 11.028390 10.261975 2.085811 2.839603 8.189385 2.661892 6.836127 9.218764 8.850784 1.115490 2.211312 4.193627 5.999157 6.513450 2.178437 4.656498 5.295265 2.965651 9.835478 8.927473 2.743704 3.349010 4.093068 4.520915 4.818970 8.923946 10.080058 8.511315 9.916603 0.000000 10.640366 11.190844 2.584501 3.796110 8.481091 2.127557 7.147739 9.504720 9.136144 2.189134 1.111273 4.549622 6.316876 6.832940 2.853191 4.999000 5.635460 3.379372 9.668200 9.675916 3.751399 3.372768 4.813257 4.528194 5.137976 9.432352 10.498804 8.559010 10.049292 3.113019 0.000000 10.542969 10.979421 3.379856 2.514550 8.267859 2.131445 6.883159 9.106648 9.155873 2.187500 1.118176 4.095524 6.317725 6.253780 2.659101 4.985319 4.908216 2.667384 9.320464 9.650794 2.869069 3.741767 4.034730 4.696469 4.816801 8.830635 10.129996 8.781651 10.086971 2.660402 1.798430 0.000000 5.423897 4.633798 6.777314 5.688289 2.700570 5.004409 2.184986 4.178043 2.551015 6.910030 6.438693 3.404199 1.085572 3.438211 8.415892 2.139439 3.886006 4.677101 4.951573 2.931733 9.100619 9.285589 10.494301 10.656224 11.204011 4.636072 4.713811 1.993901 3.583127 6.562981 6.863128 7.078309 0.000000 4.629582 5.428349 8.506909 4.947173 2.701605 5.731334 2.186335 2.549593 4.178484 7.859859 7.015445 3.408089 3.439200 1.086166 9.087396 3.888639 2.137856 4.614138 2.937063 4.932194 9.158686 10.312291 10.435995 11.460911 11.517985 1.986114 3.579358 4.647169 4.719996 7.381229 7.694681 6.977339 4.352023 0.000000 8.505728 8.921349 3.246690 3.188675 6.231782 1.011081 4.938481 7.355328 6.808366 3.115927 2.137638 2.639296 4.013852 4.870351 4.461819 2.752865 3.891504 2.121641 7.611407 7.373284 5.281123 5.236121 6.580644 6.547032 7.128313 7.396648 8.302533 6.223454 7.729905 3.402211 2.339672 2.941046 4.538155 5.844659 0.000000 7.342933 6.795229 4.365336 3.877438 4.587851 2.762777 3.420373 5.914769 4.911093 4.478370 4.101708 2.165247 2.142518 3.893985 5.987374 1.091434 3.413949 2.776809 6.542346 5.195313 6.751852 6.839086 8.135144 8.209073 8.781116 6.045530 6.682129 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3.333188 8.709068 6.514562 0.000000 8.905958 8.922133 2.930713 2.318555 6.595298 0.000000 4.275010 4.306796 7.399834 5.142571 1.402713 5.218181 0.000000 2.828438 3.557854 9.819730 7.168201 1.471774 7.632708 2.504266 0.000000 3.545015 2.829210 9.203916 7.573348 1.471214 7.272569 2.504556 2.517011 0.000000 11.297453 10.705912 1.471070 3.295589 8.769327 2.512965 7.390788 9.748528 9.459566 0.000000 10.278167 10.351001 2.476939 2.795167 8.049400 1.473885 6.663170 9.040251 8.746215 1.557312 0.000000 6.748024 6.810041 4.876160 2.429771 4.293039 2.471566 2.890344 5.209048 5.210592 4.600927 3.843332 0.000000 5.236828 4.839966 6.397915 4.888844 2.474786 4.361542 1.433141 3.827074 2.915654 6.568255 5.835221 2.465411 0.000000 4.809537 5.273396 7.226429 4.254154 2.475745 4.925141 1.433984 2.915472 3.828017 6.963018 6.257415 2.463497 2.443362 0.000000 12.684504 12.223216 2.431511 4.449210 10.253298 3.841499 8.866034 11.206990 10.954092 1.519507 2.528099 6.033020 8.051393 8.380154 0.000000 6.374605 6.081967 5.091646 3.727679 3.758417 2.961141 2.472502 4.976555 4.320747 5.186910 4.433836 1.419552 1.405141 2.810522 6.658106 0.000000 6.033348 6.421591 6.092824 2.855285 3.755708 3.741025 2.470037 4.316758 4.974477 5.676293 4.977101 1.418882 2.809196 1.401337 7.051334 2.425476 0.000000 8.125617 8.214482 3.840030 1.275123 5.787642 1.396008 4.385194 6.651548 6.688078 3.261226 2.492120 1.496720 3.865403 3.804685 4.619805 2.584298 2.497026 0.000000 1.894561 4.978513 10.485161 7.464537 2.530008 8.013985 3.278963 1.535629 3.485298 10.248309 9.362981 5.662974 4.572326 3.388299 11.640641 5.587744 4.676612 7.020839 0.000000 4.969747 1.893890 9.107081 8.002338 2.530876 7.614195 3.290086 3.486054 1.535912 9.560074 9.065961 5.691551 3.401308 4.583113 11.072029 4.700737 5.603283 7.102998 4.758400 0.000000 13.122728 12.978484 3.741389 4.577517 10.848644 4.568443 9.448032 11.668613 11.688375 2.536019 3.222858 6.566379 8.797870 8.771177 1.418136 7.414217 7.385597 5.079981 11.986118 11.911475 0.000000 13.658725 13.013711 2.765888 5.749491 11.185144 4.756574 9.823662 12.236102 11.751103 2.558723 3.488235 7.072412 8.870602 9.483410 1.415660 7.492340 8.205505 5.742333 12.719474 11.782353 2.446020 0.000000 14.447053 14.386986 4.874428 5.936285 12.241534 5.892061 10.839585 13.055139 13.074083 3.839831 4.480876 7.952542 10.175667 10.151505 2.456628 8.784653 8.760113 6.460809 13.330223 13.304295 1.412459 2.827318 0.000000 14.936613 14.419249 4.171883 6.880072 12.541366 6.039285 11.169059 13.565281 13.131053 3.853611 4.675201 8.375472 10.239302 10.773145 2.452462 8.851251 9.461758 6.993535 13.993980 13.189540 2.821377 1.413632 2.444892 0.000000 15.307132 15.062699 5.050931 6.964494 13.030150 6.525205 11.634295 13.946791 13.746662 4.358826 5.085172 8.766289 10.833780 11.078491 2.840095 9.431275 9.712387 7.305346 14.280048 13.899135 2.449667 2.453371 1.414832 1.414150 0.000000 3.797132 3.801020 9.610878 6.781954 2.125860 7.536387 2.714972 1.108834 3.345009 9.477997 8.890502 5.066972 4.104764 2.673286 10.920187 5.071418 4.005350 6.428439 2.154051 4.016834 11.310172 12.009969 12.696248 13.323732 13.643457 0.000000 2.953565 2.941735 10.637027 8.182538 2.099995 8.573902 3.371251 1.102278 2.553114 10.660078 10.002348 6.173722 4.557587 3.950464 12.139655 5.810312 5.346464 7.635604 2.169321 3.286464 12.650673 13.130438 14.046460 14.480622 14.909231 1.763352 0.000000 3.781561 3.795990 8.864455 7.474201 2.124996 6.877458 2.709191 3.345133 1.108993 9.150901 8.334854 5.054532 2.666053 4.100871 10.613962 3.997922 5.060810 6.471818 4.016014 2.154147 11.399577 11.337767 12.756844 12.702693 13.362845 4.205326 3.541241 0.000000 2.935348 2.946141 10.287733 8.498284 2.100092 8.273628 3.369243 2.553943 1.102303 10.507917 9.744135 6.168652 3.947908 4.556479 11.995081 5.345795 5.804017 7.655440 3.286816 2.168839 12.694067 12.809159 14.076240 14.181057 14.773863 3.541839 2.243138 1.763372 0.000000 11.067087 10.338227 2.125719 2.723358 8.465663 2.753408 7.092363 9.330439 9.274278 1.109196 2.168367 4.329182 6.442456 6.514813 2.166858 5.116582 5.206456 3.003570 9.865360 9.355437 2.731296 3.376669 4.107984 4.561068 4.858269 8.946715 10.243994 9.091771 10.313490 0.000000 10.687656 10.892333 2.726452 3.833513 8.578969 2.104095 7.230022 9.655266 9.143884 2.179513 1.104148 4.550951 6.268038 6.977164 2.744834 4.895429 5.775019 3.363484 9.939474 9.476518 3.578439 3.301002 4.622383 4.411412 4.972868 9.609559 10.597516 8.613200 10.130401 3.078174 0.000000 10.358284 10.836811 3.423972 2.556433 8.339909 2.113726 6.947553 9.199316 9.169070 2.182607 1.104719 4.097042 6.300960 6.348045 2.766640 4.938522 5.004042 2.663991 9.378499 9.617862 2.943200 3.914819 4.155954 4.892031 4.994999 9.002699 10.215401 8.796194 10.118663 2.482324 1.801395 0.000000 5.355698 4.581367 6.790942 5.836644 2.738188 4.993540 2.202722 4.205167 2.581439 7.151021 6.442806 3.437438 1.093217 3.449014 8.621933 2.148130 3.901694 4.730398 5.020424 2.875263 9.483791 9.307617 10.840751 10.687839 11.391802 4.660671 4.730158 2.086298 3.622888 7.134017 6.738584 7.020692 0.000000 4.573526 5.375252 8.148765 4.866339 2.738498 5.858208 2.202992 2.580398 4.204992 7.794227 7.117884 3.435558 3.448681 1.093255 9.168404 3.903169 2.145218 4.642168 2.875778 5.020154 9.441199 10.336116 10.801645 11.592194 11.807730 2.083646 3.621326 4.661495 4.730777 7.254412 7.888812 7.095823 4.378977 0.000000 8.581654 8.638468 3.277275 3.221930 6.331736 1.019781 5.020728 7.492981 6.832081 3.220103 2.154723 2.632719 3.968065 4.997810 4.493311 2.623625 4.010611 2.095905 7.882907 7.178778 5.357758 5.190434 6.619262 6.485182 7.109937 7.537855 8.386662 6.312586 7.828781 3.631424 2.318366 2.897047 4.425602 6.010461 0.000000 7.184587 6.655241 4.486300 4.102958 4.617488 2.693114 3.445907 5.931767 4.919621 4.803831 4.085902 2.196408 2.144221 3.906946 6.240042 1.097395 3.434739 2.853202 6.566250 5.134113 7.157870 6.903152 8.486467 8.273454 8.983890 6.087103 6.693818 4.435892 5.962886 4.939758 4.358076 4.787655 2.424325 4.999808 2.075056 0.000000 6.665113 7.246865 6.296307 2.488118 4.645862 4.022661 3.464254 4.960412 5.953652 5.656864 5.025617 2.158256 3.904187 2.173285 6.915618 3.411234 1.095180 2.650378 5.169183 6.591181 7.045596 8.175815 8.381746 9.351709 9.447798 4.485906 6.005394 6.098001 6.720048 5.053971 5.926938 4.842520 4.996390 2.472925 4.513860 4.335686 0.000000 2.428573 5.467172 11.333062 8.106801 3.475685 8.874923 4.229302 2.192604 4.412808 11.031203 10.182955 6.496449 5.584603 4.126149 12.400610 6.553420 5.374706 7.797315 1.101157 5.567822 12.662932 13.532477 13.994434 14.786447 15.004703 2.462224 2.539076 5.041781 4.091026 10.575298 10.813489 10.128270 6.069084 3.377787 8.820115 7.566339 5.700700 0.000000 2.424622 5.710580 9.866581 6.668394 2.779126 7.263160 3.054421 2.210579 3.903428 9.521451 8.557037 4.997400 4.275330 2.887042 10.864851 5.082413 3.998063 6.264681 1.099122 5.238207 11.149191 11.969829 12.466557 13.206248 13.438598 2.614056 3.103972 4.217841 3.929454 9.162319 9.127792 8.496502 4.877868 2.433504 7.173572 6.079224 4.421443 1.812843 0.000000 5.696467 2.424070 8.131793 7.275587 2.774019 6.840575 3.065610 3.894882 2.210516 8.643759 8.261833 5.038656 2.908932 4.283315 10.154434 4.035366 5.101351 6.370204 5.231129 1.099235 11.029448 10.841338 12.419331 12.253162 12.985342 4.206760 3.919443 2.619939 3.102777 8.430116 8.698450 8.868772 2.438494 4.868285 6.443799 4.398533 6.094169 6.070350 5.548630 0.000000 5.462439 2.427526 9.624193 8.860977 3.475638 8.250634 4.232569 4.417571 2.192780 10.187621 9.685594 6.511547 4.126745 5.589194 11.681873 5.384333 6.559489 7.883304 5.571288 1.101276 12.599437 12.293576 13.973693 13.699428 14.486906 5.046338 4.098565 2.456462 2.543969 10.071027 9.998252 10.304095 3.365702 6.067455 7.712797 5.646019 7.581450 6.385550 6.079669 1.813235 0.000000 12.526017 12.547430 4.120655 3.876762 10.329484 4.378782 8.936325 11.042720 11.274435 2.733371 3.207435 6.080667 8.433719 8.129686 2.181861 7.089892 6.731124 4.602025 11.305531 11.566841 1.097496 3.440832 2.177356 3.918785 3.442666 10.629966 12.046881 11.053506 12.248908 2.561667 3.821236 2.662870 9.214434 8.712702 5.282604 6.995011 6.267780 11.920971 10.452820 10.720580 12.324574 0.000000 13.491314 12.595431 2.367664 6.026808 10.932450 4.705947 9.612746 12.068114 11.374633 2.751851 3.653486 7.000090 8.552583 9.426948 2.165045 7.218714 8.230086 5.806675 12.633341 11.314039 3.430371 1.093723 3.920758 2.189082 3.450413 11.898348 12.910097 10.926136 12.445116 3.663696 3.338523 4.338088 8.875220 10.343841 4.963571 6.509871 8.340075 13.495798 11.941383 10.358285 11.748626 4.334836 0.000000 10.598519 9.314743 0.991521 3.898178 7.792195 2.535495 6.511295 8.927323 8.256776 2.002005 2.625244 4.138207 5.490779 6.422216 3.281460 4.232656 5.377092 3.322126 9.655017 8.123994 4.489411 3.746694 5.719531 5.156619 5.999186 8.737388 9.714006 7.944953 9.346550 2.356698 3.002393 3.622533 5.865403 7.371854 2.780513 3.632982 5.698074 10.517043 9.090497 7.142640 8.647463 4.686502 3.312130 0.000000 14.884251 15.024854 5.854509 6.351174 12.793218 6.609154 11.395709 13.515527 13.707124 4.711264 5.237722 8.521628 10.836170 10.600098 3.447401 9.464528 9.198971 7.028510 13.714194 14.000410 2.176321 3.923248 1.095955 3.439763 2.181002 13.113267 14.530834 13.425071 14.682131 4.822252 5.452667 4.724188 11.564719 11.167035 7.391958 9.259025 8.706664 14.317068 12.819926 13.140603 14.716772 2.503320 5.016609 6.649368 0.000000 15.722330 15.082156 4.795254 7.865894 13.301931 6.843462 11.950338 14.383390 13.806061 4.733000 5.533376 9.216098 10.944607 11.642198 3.443393 9.576539 10.363253 7.885168 14.845663 13.808464 3.917551 2.176515 3.438971 1.096203 2.178796 14.179253 15.272146 13.335932 14.862850 5.500520 5.134465 5.846253 11.311264 12.499318 7.179759 8.912018 10.316461 15.670920 14.077544 12.862679 14.253411 5.014921 2.522461 5.775207 4.346964 0.000000 16.339790 16.158490 6.114334 7.994077 14.109043 7.592145 12.711627 15.014617 14.829711 5.454784 6.139788 9.837875 11.915379 12.137667 3.936098 10.511615 10.764375 8.369675 15.318692 14.991657 3.443292 3.446826 2.181979 2.182363 1.096008 14.706575 15.985104 14.433835 15.852661 5.933786 5.974489 5.996112 12.469727 12.849723 8.160695 10.057647 10.467887 16.031918 14.459533 14.078855 15.573019 4.348050 4.359065 7.073434 2.514594 2.512809 0.000000 0.4660750 0.0501272 0.0473970 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= 276 278 279 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 102064 LenC2= 14853 LenP2D= 44759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.01D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 277 277 278 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.40737630529 -1915.41296155199 -0.005585246706 -1915.65187224884 -0.238910696846 -1914.79028488255 0.861587366290 -1915.72873240853 -0.938447525978 -1915.80390354176 -0.075171133229 -1915.80785377800 -0.003950236247 -1915.80805650474 -0.000202726733 -1915.80816432723 -0.000107822498 -1915.80817452671 -0.000010199481 -1915.80838545059 -0.000210923879 -1915.80839239998 -0.000006949383 -1915.80838769514 0.000004704841 -1915.80839376721 -0.000006072079 -1915.80839394591 -0.000000178699 -1915.80839394817 -0.000000002256 -1915.80839394843 -0.000000000260 -1915.80839394848 -0.000000000050 -1915.80839394848 0.000000000001 -1915.80839395 19 1.909200570584e+03 -9.048671626932e+03 2.952386534565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29001637e+00 8.23101696e-02 9.12063070e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 7 7 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 1 1 1 1 -0.024204693 0.004332001 0.028974606 -0.027388615 -0.009401348 -0.024927755 0.006261206 -0.009099394 0.016834227 0.028144994 0.007402055 -0.064122339 -0.018056724 -0.002757225 0.000934050 0.009098489 0.001271234 0.001096733 -0.011458693 -0.001131792 0.002039914 0.005286369 -0.006623761 -0.007315868 0.004860848 0.008441963 0.006783307 0.002503604 0.002387808 -0.002354696 -0.003685559 0.006404392 -0.012346259 0.007495662 0.003462309 -0.003622496 -0.005702950 -0.001386315 0.000917139 -0.004090863 -0.000126725 -0.001106250 -0.010068691 -0.003778176 -0.003287740 0.006846420 -0.000614897 0.007096428 0.005691203 0.003799571 -0.007437191 -0.015977287 -0.005283249 0.060136535 0.019743145 0.008638499 -0.027059980 0.025295273 -0.004408062 0.022937536 -0.004482380 0.001868666 -0.004149602 -0.001522887 -0.001967233 0.011177279 0.002552935 0.003232432 -0.009607952 0.006112658 -0.000306691 0.006034012 0.010292041 0.002043166 -0.002801798 -0.002701886 0.000093221 0.006520066 0.008128199 0.005486127 0.002118114 -0.003202678 -0.000606423 -0.005929488 0.008807351 -0.003818769 -0.003269698 0.001470853 0.008797287 -0.001664479 -0.001292119 -0.004762314 -0.002860205 -0.004751679 -0.005434840 0.005001730 -0.001034148 -0.003712926 0.002722109 -0.001771289 0.003061011 -0.002311627 -0.008259863 0.001759076 0.004825540 0.002143574 -0.002265614 0.002237064 0.000888482 -0.000397610 0.000187856 0.000022367 -0.002032241 0.001313528 -0.002821078 -0.004111341 -0.002537286 -0.003218998 0.003494514 0.003074347 -0.000675144 0.001952848 -0.001156536 -0.003656462 -0.000070829 -0.002563837 -0.000936163 -0.000972040 -0.000200884 -0.011297541 -0.004464105 0.002453809 0.001379071 0.001261980 -0.004765810 0.003914331 -0.000512239 0.003487714 0.005319316 0.000855998 -0.001503868 0.064122339 0.011143211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1915.83060595218 -1915.83062176800 -0.000015815821 -1915.83062164249 0.000000125503 -1915.83062187060 -0.000000228105 -1915.83062187825 -0.000000007654 -1915.83062188604 -0.000000007791 -1915.83062188642 -0.000000000372 -1915.83062188644 -0.000000000022 -1915.83062188646 -0.000000000024 -1915.83062189 9 1.908216970472e+03 -9.004842351225e+03 2.930981601121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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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0.113761 0.118295 0.120626 0.128177 0.132915 0.135501 0.137364 0.142361 0.152908 0.155154 0.159280 0.163786 0.169724 0.173483 0.177359 0.183182 0.186395 0.190944 0.200223 0.202167 0.211078 0.220012 0.227005 0.233240 0.234460 0.237170 0.244854 0.253811 0.261869 0.265575 0.271526 0.275462 0.277715 0.282537 0.283763 0.289856 0.292493 0.298911 0.306707 0.309807 0.311615 0.323575 0.328690 0.331833 0.338936 0.345763 0.347465 0.353184 0.357739 0.361398 0.363012 0.364413 0.369890 0.376933 0.383742 0.387923 0.391509 0.406195 0.408290 0.409884 0.415410 0.417604 0.420230 0.423147 0.426451 0.435586 0.437054 0.443335 0.452736 0.453088 0.467969 0.470331 0.475991 0.493745 0.501877 0.502391 0.519976 0.529119 0.532479 0.536412 0.554138 0.559613 0.581619 0.602245 0.609034 0.610460 0.615967 0.620339 0.627606 0.630920 0.641507 0.658809 0.671288 0.671667 0.686371 0.692478 0.703979 0.729826 0.731694 0.734812 0.741379 0.749685 0.761666 0.765912 0.774406 0.781664 0.789876 0.812020 0.830771 0.854988 0.858523 0.877408 0.880524 0.900953 0.906689 0.914018 0.920138 0.925344 0.940138 0.950016 0.957402 0.961379 0.969774 0.982122 1.000911 1.013432 1.031849 1.038134 1.046604 1.066799 1.091413 1.096074 1.104816 1.106105 1.111364 1.117697 1.124322 1.135905 1.144310 1.151657 1.163881 1.185244 1.201627 1.206309 1.227212 1.242553 1.282221 1.313074 1.332269 1.341282 1.372767 1.423725 1.468838 1.492531 1.504114 1.547448 1.709179 1.752929 5.893653 5.894170 5.901140 5.909809 5.928168 5.929812 8.623040 8.678928 22.276635 22.336316 22.461557 22.470986 22.515535 22.523724 22.561298 22.564125 22.569823 22.580813 22.592022 22.606965 22.639017 22.665278 22.677097 22.691207 22.733992 22.782784 22.786692 31.501027 31.538351 41.528951 41.571991 217.493170 217.555279 137.017139 137.017140 29.118292 29.117686 22.046883 22.045773 15.956889 15.957777 15.957762 15.957234 15.958022 15.958034 15.958875 15.957685 15.954447 15.954253 15.953340 15.954161 15.954037 15.954431 15.955955 15.955954 15.955028 15.956156 15.954716 21.398311 21.398307 20.479864 20.479895 20.497117 20.497803 20.497090 20.497775 2.404057 2.518274 1.794231 2.149067 1.697938 2.230765 2.300994 1.512928 1.799569 1.943447 1.693894 1.708741 1.656826 1.807829 1.757846 1.657854 1.734017 1.621802 1.500336 1.580241 1.445445 1.504880 1.525727 1.155413 1.457207 1.189582 1.125284 1.506229 1.175847 1.161936 1.375494 1.313229 1.240064 1.241326 1.512702 1.342769 1.392816 1.447438 1.409905 1.402313 1.438825 1.621419 1.272670 1.365617 1.417874 1.650391 1.448968 1.424276 1.837370 1.470528 1.139822 1.383501 1.590800 1.430536 1.761474 1.956912 2.332049 2.304925 2.310685 1.968247 1.191562 2.042775 1.597443 1.195428 2.113567 1.916760 1.653968 1.789380 1.588206 2.385816 2.185678 1.419905 1.407860 1.907032 1.430763 1.521494 1.569593 1.440575 1.308022 1.246484 1.135768 1.635454 1.327298 1.252661 1.353015 1.367242 1.398447 1.552040 1.552728 1.344271 1.258118 1.514999 1.460847 1.283701 1.394292 1.278581 1.379314 1.309453 1.463167 1.395722 1.417673 1.331253 1.465388 1.500160 1.280326 1.554828 1.479618 1.704286 1.596047 1.281846 1.203283 1.333371 1.428735 1.495996 1.461223 1.454763 1.494146 1.512603 1.657921 1.414629 1.593069 1.426265 1.923358 1.373861 1.680331 1.721307 1.687708 1.879015 1.739185 1.915455 1.725780 1.523331 1.499087 1.892225 1.928181 2.186648 1.830620 1.971933 1.706010 1.705881 1.894239 2.130164 1.769446 2.005247 1.664016 1.837473 1.974317 1.937277 1.893067 2.005955 1.947207 1.906899 2.000336 2.062059 2.287100 2.091634 2.020540 1.670844 2.562122 1.877872 1.849885 1.900379 2.076218 1.898252 2.220848 2.368681 2.420881 2.313511 2.892567 2.527441 2.309307 3.034839 2.765927 2.759859 2.385704 2.565917 2.736728 2.044188 2.105160 2.055716 2.853988 3.078196 2.554346 3.163394 2.696101 2.628919 2.459004 3.203693 2.639513 2.588879 2.551399 2.542088 2.549912 2.645581 2.576529 2.935480 2.947559 3.010666 3.015646 2.974085 2.826223 2.957450 2.935266 2.906561 3.072099 2.981829 2.960414 2.957310 2.908274 2.899426 2.889599 3.027576 3.074041 2.979959 3.051656 2.953697 2.800209 2.660172 2.816170 2.784517 2.700437 2.758169 2.777155 2.935695 2.773725 2.818442 2.704447 2.603055 2.718704 2.706857 2.725201 2.791021 2.856441 2.821214 2.719449 3.286515 2.856101 2.842646 3.175270 3.100729 3.173419 4.178769 5.094061 4.967850 16.521262 16.521504 16.552578 16.563384 16.535450 16.519227 34.749369 34.773733 57.411806 57.408211 57.408608 57.407386 57.410649 57.412874 57.407451 57.406078 57.378896 57.401292 57.400329 57.384322 57.395830 57.390565 57.387187 57.396262 57.400765 57.382839 57.381665 80.072992 80.070277 105.847896 105.843802 561.679526 561.747506 1.908216970472D+03 PT8294.900S 2018-02-23T15:42:04.000+01:00 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 46 47 Cl Cl O O N N 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 H H H H -0.010134 -0.008639 -0.470724 -0.234801 -0.146875 -0.407563 0.481222 -0.429987 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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0.16892 0.51634 0.25944 0.51639 0.26140 0.51621 0.25835 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 46 47 Cl Cl O O N N 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 H H H H -0.062011 -0.059411 -0.477438 -0.284068 -0.129262 -0.419666 0.463976 -0.420435 -0.421003 -0.189264 -0.435739 0.295717 -0.378979 -0.360285 0.436303 -0.377616 -0.391333 0.154205 -0.555067 -0.556075 -0.414938 -0.399845 -0.229809 -0.220543 -0.242428 0.240512 0.275991 0.237473 0.278083 0.256596 0.244172 0.256113 0.223906 0.226633 0.307079 0.202575 0.273463 0.267041 0.290971 0.288782 0.265840 0.244611 0.278433 0.344868 0.224221 0.222213 0.225440 0.00000 -1.43020427e+00 1.52049732e-01 1.06110156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6352 0.3865 2.6971 4.5429 -165.7565 -172.2648 -152.2014 6.2648 5.5205 -11.2752 -2.3490 -8.8572 11.2062 6.2648 5.5205 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-0.000000346 0.000022905 -0.000001883 0.000011481 -0.000000167 0.000004163 0.000002749 -0.000001071 -0.000006210 0.000001891 0.000001027 -0.000000212 0.000001426 359.12149999999974 AuxInfo=1/0/N:25,23,24,21,22,16,17,13,14,19,20,8,9,11,15,12,7,10,18,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.3,25.1/rA:47ClClOO1NNC3CCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3;s6s10;;s7;s7;s10;s12s13;s12s14;s4s6s12;s1s8;s2s9;s15;s15;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s11;s13;s14;s6;s16;s17;s19;s19;s20;s20;s21;s22;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000256874 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12149999999974 0 1 AuxInfo=1/0/N:25,23,24,21,22,16,17,13,14,19,20,8,9,11,15,12,7,10,18,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.3,25.1/rA:47ClClOO1NNC3CCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3;s6s10;;s7;s7;s10;s12s13;s12s14;s4s6s12;s1s8;s2s9;s15;s15;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s11;s13;s14;s6;s16;s17;s19;s19;s20;s20;s21;s22;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31401.inp" -scrdir="/scratch/" chk=000256874-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 000256874 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 35 35 16 16 14 14 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 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| 0.000234 0.000064 0.078449 0.025140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.804589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2249.8132161135 310 712 310 100 100 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 47 47 47 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 0 0 359.12149999999974 AuxInfo=1/0/N:25,23,24,21,22,16,17,13,14,19,20,8,9,11,15,12,7,10,18,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.3,25.1/rA:47ClClOO1NNC3CCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3;s6s10;;s7;s7;s10;s12s13;s12s14;s4s6s12;s1s8;s2s9;s15;s15;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s11;s13;s14;s6;s16;s17;s19;s19;s20;s20;s21;s22;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437000 0.000000 11.436922 10.300986 0.000000 8.750799 8.920920 4.220991 0.000000 3.319945 3.333188 8.709068 6.514561 0.000000 8.905958 8.922134 2.930712 2.318555 6.595298 0.000000 4.275010 4.306797 7.399833 5.142570 1.402713 5.218181 0.000000 2.828438 3.557853 9.819729 7.168201 1.471774 7.632708 2.504266 0.000000 3.545016 2.829210 9.203915 7.573347 1.471213 7.272568 2.504556 2.517010 0.000000 11.297453 10.705913 1.471070 3.295589 8.769327 2.512965 7.390787 9.748528 9.459566 0.000000 10.278166 10.351001 2.476940 2.795166 8.049399 1.473885 6.663169 9.040250 8.746214 1.557312 0.000000 6.748025 6.810041 4.876160 2.429770 4.293039 2.471566 2.890344 5.209048 5.210592 4.600926 3.843332 0.000000 5.236828 4.839967 6.397915 4.888844 2.474786 4.361542 1.433141 3.827074 2.915653 6.568255 5.835220 2.465412 0.000000 4.809537 5.273397 7.226428 4.254154 2.475745 4.925141 1.433984 2.915472 3.828016 6.963018 6.257414 2.463496 2.443361 0.000000 12.684504 12.223217 2.431511 4.449210 10.253298 3.841499 8.866034 11.206990 10.954092 1.519507 2.528100 6.033020 8.051393 8.380154 0.000000 6.374605 6.081967 5.091645 3.727679 3.758417 2.961141 2.472502 4.976555 4.320747 5.186910 4.433836 1.419553 1.405141 2.810521 6.658106 0.000000 6.033349 6.421591 6.092824 2.855284 3.755709 3.741025 2.470036 4.316758 4.974477 5.676292 4.977100 1.418881 2.809196 1.401337 7.051333 2.425475 0.000000 8.125617 8.214483 3.840030 1.275123 5.787642 1.396008 4.385193 6.651548 6.688078 3.261227 2.492120 1.496719 3.865403 3.804684 4.619806 2.584298 2.497025 0.000000 1.894561 4.978513 10.485160 7.464536 2.530008 8.013985 3.278964 1.535629 3.485298 10.248309 9.362980 5.662975 4.572325 3.388299 11.640641 5.587744 4.676613 7.020838 0.000000 4.969746 1.893890 9.107081 8.002338 2.530875 7.614196 3.290086 3.486054 1.535912 9.560075 9.065961 5.691552 3.401309 4.583113 11.072029 4.700737 5.603283 7.102999 4.758400 0.000000 13.122728 12.978484 3.741389 4.577517 10.848644 4.568442 9.448031 11.668612 11.688374 2.536018 3.222858 6.566378 8.797870 8.771177 1.418135 7.414217 7.385596 5.079981 11.986118 11.911475 0.000000 13.658725 13.013711 2.765888 5.749490 11.185144 4.756574 9.823661 12.236102 11.751102 2.558723 3.488235 7.072412 8.870602 9.483410 1.415660 7.492339 8.205504 5.742333 12.719473 11.782353 2.446020 0.000000 14.447054 14.386987 4.874428 5.936285 12.241534 5.892061 10.839585 13.055139 13.074082 3.839830 4.480876 7.952542 10.175667 10.151505 2.456627 8.784653 8.760112 6.460809 13.330223 13.304296 1.412459 2.827318 0.000000 14.936613 14.419250 4.171884 6.880072 12.541366 6.039285 11.169059 13.565282 13.131053 3.853611 4.675202 8.375472 10.239302 10.773145 2.452462 8.851252 9.461758 6.993535 13.993980 13.189540 2.821377 1.413633 2.444891 0.000000 15.307132 15.062699 5.050931 6.964494 13.030149 6.525205 11.634294 13.946791 13.746662 4.358825 5.085172 8.766288 10.833780 11.078490 2.840094 9.431275 9.712387 7.305346 14.280048 13.899135 2.449667 2.453371 1.414831 1.414149 0.000000 3.797132 3.801021 9.610878 6.781954 2.125860 7.536387 2.714972 1.108835 3.345009 9.477997 8.890502 5.066972 4.104764 2.673286 10.920186 5.071418 4.005350 6.428439 2.154050 4.016834 11.310171 12.009968 12.696248 13.323732 13.643456 0.000000 2.953565 2.941735 10.637027 8.182537 2.099995 8.573902 3.371251 1.102278 2.553114 10.660078 10.002348 6.173722 4.557587 3.950464 12.139655 5.810312 5.346464 7.635603 2.169320 3.286463 12.650673 13.130438 14.046461 14.480622 14.909231 1.763352 0.000000 3.781560 3.795990 8.864455 7.474201 2.124995 6.877458 2.709191 3.345132 1.108992 9.150901 8.334853 5.054532 2.666053 4.100870 10.613962 3.997922 5.060809 6.471817 4.016013 2.154146 11.399576 11.337767 12.756844 12.702693 13.362845 4.205326 3.541241 0.000000 2.935347 2.946141 10.287732 8.498283 2.100092 8.273627 3.369243 2.553943 1.102303 10.507916 9.744134 6.168652 3.947907 4.556479 11.995081 5.345794 5.804017 7.655439 3.286816 2.168838 12.694066 12.809158 14.076240 14.181057 14.773862 3.541840 2.243138 1.763371 0.000000 11.067087 10.338227 2.125718 2.723358 8.465663 2.753408 7.092363 9.330439 9.274278 1.109196 2.168367 4.329182 6.442456 6.514813 2.166858 5.116582 5.206455 3.003570 9.865360 9.355438 2.731295 3.376668 4.107983 4.561068 4.858268 8.946715 10.243994 9.091771 10.313490 0.000000 10.687656 10.892333 2.726451 3.833513 8.578969 2.104095 7.230021 9.655266 9.143883 2.179513 1.104148 4.550951 6.268037 6.977163 2.744835 4.895429 5.775018 3.363484 9.939474 9.476518 3.578439 3.301002 4.622383 4.411413 4.972868 9.609559 10.597516 8.613200 10.130401 3.078173 0.000000 10.358284 10.836812 3.423972 2.556433 8.339909 2.113726 6.947552 9.199316 9.169070 2.182607 1.104719 4.097042 6.300960 6.348044 2.766640 4.938522 5.004041 2.663991 9.378499 9.617862 2.943200 3.914819 4.155954 4.892031 4.994999 9.002699 10.215400 8.796194 10.118662 2.482323 1.801395 0.000000 5.355698 4.581368 6.790942 5.836643 2.738187 4.993540 2.202722 4.205166 2.581439 7.151021 6.442806 3.437438 1.093217 3.449014 8.621933 2.148130 3.901693 4.730398 5.020423 2.875264 9.483790 9.307617 10.840751 10.687840 11.391801 4.660671 4.730158 2.086299 3.622887 7.134017 6.738583 7.020692 0.000000 4.573527 5.375253 8.148765 4.866339 2.738499 5.858209 2.202992 2.580398 4.204993 7.794227 7.117884 3.435558 3.448681 1.093256 9.168404 3.903169 2.145219 4.642167 2.875778 5.020155 9.441199 10.336116 10.801645 11.592194 11.807729 2.083646 3.621327 4.661495 4.730777 7.254412 7.888812 7.095822 4.378977 0.000000 8.581654 8.638468 3.277275 3.221929 6.331736 1.019780 5.020728 7.492981 6.832081 3.220102 2.154723 2.632719 3.968065 4.997809 4.493311 2.623625 4.010611 2.095905 7.882907 7.178778 5.357757 5.190433 6.619262 6.485182 7.109937 7.537855 8.386662 6.312586 7.828781 3.631423 2.318365 2.897047 4.425602 6.010461 0.000000 7.184588 6.655242 4.486299 4.102958 4.617489 2.693114 3.445907 5.931767 4.919621 4.803830 4.085902 2.196409 2.144221 3.906946 6.240041 1.097396 3.434739 2.853202 6.566250 5.134113 7.157870 6.903152 8.486466 8.273454 8.983889 6.087103 6.693819 4.435893 5.962886 4.939757 4.358075 4.787655 2.424325 4.999809 2.075056 0.000000 6.665112 7.246865 6.296307 2.488119 4.645862 4.022662 3.464253 4.960412 5.953651 5.656864 5.025616 2.158256 3.904186 2.173284 6.915618 3.411233 1.095180 2.650377 5.169183 6.591180 7.045596 8.175815 8.381746 9.351709 9.447798 4.485905 6.005393 6.098000 6.720047 5.053972 5.926938 4.842520 4.996390 2.472925 4.513860 4.335686 0.000000 2.428573 5.467171 11.333062 8.106801 3.475685 8.874923 4.229302 2.192604 4.412807 11.031203 10.182954 6.496449 5.584603 4.126149 12.400610 6.553419 5.374706 7.797314 1.101157 5.567822 12.662931 13.532476 13.994434 14.786447 15.004702 2.462223 2.539076 5.041780 4.091026 10.575298 10.813488 10.128269 6.069084 3.377787 8.820115 7.566339 5.700699 0.000000 2.424623 5.710581 9.866580 6.668393 2.779127 7.263160 3.054421 2.210580 3.903429 9.521450 8.557036 4.997400 4.275330 2.887042 10.864851 5.082412 3.998063 6.264680 1.099122 5.238207 11.149190 11.969828 12.466557 13.206248 13.438597 2.614056 3.103972 4.217840 3.929454 9.162319 9.127791 8.496501 4.877868 2.433504 7.173571 6.079224 4.421442 1.812844 0.000000 5.696467 2.424071 8.131792 7.275587 2.774018 6.840574 3.065610 3.894882 2.210515 8.643759 8.261832 5.038656 2.908932 4.283315 10.154434 4.035366 5.101351 6.370203 5.231129 1.099236 11.029448 10.841337 12.419331 12.253162 12.985342 4.206761 3.919443 2.619939 3.102777 8.430116 8.698449 8.868771 2.438494 4.868286 6.443799 4.398532 6.094169 6.070350 5.548630 0.000000 5.462438 2.427527 9.624193 8.860977 3.475638 8.250634 4.232569 4.417570 2.192779 10.187621 9.685594 6.511547 4.126745 5.589193 11.681873 5.384333 6.559489 7.883304 5.571287 1.101276 12.599437 12.293576 13.973693 13.699429 14.486906 5.046338 4.098564 2.456462 2.543969 10.071028 9.998252 10.304095 3.365703 6.067456 7.712797 5.646019 7.581450 6.385549 6.079669 1.813236 0.000000 12.526017 12.547431 4.120655 3.876762 10.329484 4.378782 8.936325 11.042720 11.274435 2.733370 3.207435 6.080667 8.433719 8.129686 2.181861 7.089892 6.731124 4.602025 11.305531 11.566842 1.097495 3.440831 2.177356 3.918784 3.442665 10.629966 12.046882 11.053506 12.248908 2.561667 3.821236 2.662870 9.214434 8.712702 5.282604 6.995011 6.267781 11.920971 10.452820 10.720580 12.324574 0.000000 13.491314 12.595431 2.367664 6.026807 10.932450 4.705946 9.612745 12.068113 11.374633 2.751851 3.653486 7.000089 8.552583 9.426947 2.165044 7.218714 8.230085 5.806675 12.633340 11.314039 3.430370 1.093723 3.920757 2.189082 3.450412 11.898348 12.910096 10.926136 12.445115 3.663695 3.338523 4.338088 8.875220 10.343840 4.963571 6.509870 8.340074 13.495798 11.941383 10.358285 11.748626 4.334835 0.000000 10.598519 9.314744 0.991520 3.898177 7.792195 2.535494 6.511295 8.927323 8.256776 2.002005 2.625244 4.138207 5.490779 6.422216 3.281459 4.232656 5.377092 3.322127 9.655017 8.123995 4.489410 3.746693 5.719530 5.156619 5.999185 8.737388 9.714006 7.944954 9.346550 2.356697 3.002392 3.622532 5.865403 7.371855 2.780512 3.632982 5.698075 10.517043 9.090497 7.142640 8.647463 4.686501 3.312129 0.000000 14.884251 15.024855 5.854510 6.351174 12.793218 6.609154 11.395708 13.515528 13.707124 4.711264 5.237723 8.521628 10.836171 10.600098 3.447401 9.464529 9.198971 7.028511 13.714194 14.000411 2.176321 3.923248 1.095956 3.439763 2.181002 13.113267 14.530835 13.425072 14.682131 4.822252 5.452667 4.724188 11.564719 11.167035 7.391958 9.259025 8.706665 14.317068 12.819926 13.140603 14.716772 2.503320 5.016609 6.649368 0.000000 15.722330 15.082156 4.795255 7.865894 13.301931 6.843462 11.950338 14.383390 13.806061 4.733000 5.533377 9.216098 10.944608 11.642198 3.443393 9.576540 10.363253 7.885168 14.845663 13.808465 3.917551 2.176515 3.438970 1.096204 2.178796 14.179253 15.272147 13.335932 14.862850 5.500520 5.134465 5.846253 11.311264 12.499318 7.179759 8.912018 10.316461 15.670920 14.077543 12.862678 14.253411 5.014921 2.522462 5.775207 4.346964 0.000000 16.339791 16.158490 6.114335 7.994078 14.109043 7.592145 12.711627 15.014617 14.829711 5.454784 6.139788 9.837875 11.915380 12.137667 3.936098 10.511615 10.764375 8.369675 15.318692 14.991657 3.443292 3.446826 2.181979 2.182362 1.096008 14.706575 15.985104 14.433835 15.852660 5.933785 5.974490 5.996112 12.469726 12.849723 8.160695 10.057647 10.467888 16.031918 14.459533 14.078855 15.573019 4.348050 4.359065 7.073434 2.514594 2.512808 0.000000 C19H22Cl2N2O2 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 0 0 359.12149999999974 AuxInfo=1/0/N:25,23,24,21,22,16,17,13,14,19,20,8,9,11,15,12,7,10,18,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.3,25.1/rA:47ClClOO1NNC3CCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3;s6s10;;s7;s7;s10;s12s13;s12s14;s4s6s12;s1s8;s2s9;s15;s15;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s11;s13;s14;s6;s16;s17;s19;s19;s20;s20;s21;s22;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4660750 0.0501272 0.0473970 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= 102064 LenC2= 14853 LenP2D= 44759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.01D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 277 278 278 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.44214233854 -1914.96861021086 0.473532127678 -1915.38942967412 -0.420819463259 -1915.69302206071 -0.303592386581 -1915.79385301669 -0.100830955989 -1915.82617176964 -0.032318752942 -1915.82989430631 -0.003722536675 -1915.83031034029 -0.000416033978 -1915.83035640512 -0.000046064835 -1915.83036225031 -0.000005845188 -1915.83051873487 -0.000156484560 -1915.83052381428 -0.000005079410 -1915.83052179259 0.000002021694 -1915.83052410665 -0.000002314066 -1915.83052419011 -0.000000083457 -1915.83052419181 -0.000000001695 -1915.83052419198 -0.000000000169 -1915.83052419198 -0.000000000007 -1915.83052419202 -0.000000000042 -1915.83052419 19 1.908217438101e+03 -9.004843314172e+03 2.930982135765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 600000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 7.81D+02 2.01D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.37D+02 2.87D+00. 141 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.38D-01 7.03D-02. 141 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.67D-04 1.49D-03. 101 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 7.59D-08 2.05D-05. 7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 6.88D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.53D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 675 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.767 14.626 195.614 -8.323 37.722 179.914 629.822 38.971 359.650 -12.384 122.815 365.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5929.200S 2018-02-23T16:07:01.000+01:00 -100.70026 -100.69962 -18.75747 -18.73184 -14.04697 -14.03192 -10.00283 -9.97342 -9.97231 -9.97076 -9.96467 -9.96387 -9.95125 -9.93580 -9.92840 -9.92063 -9.91999 -9.91688 -9.91617 -9.90732 -9.89942 -9.89838 -9.89805 -9.89801 -9.89306 -9.17893 -9.17830 -7.00459 -7.00394 -6.99124 -6.99082 -6.99062 -6.99020 -0.94559 -0.92742 -0.89638 -0.84343 -0.79198 -0.78761 -0.77458 -0.76949 -0.71356 -0.71226 -0.69910 -0.68902 -0.66548 -0.66491 -0.64759 -0.60578 -0.59364 -0.58108 -0.56172 -0.54658 -0.53910 -0.52950 -0.51149 -0.50526 -0.48206 -0.47774 -0.45626 -0.45048 -0.44457 -0.44011 -0.43039 -0.41663 -0.41335 -0.40961 -0.40232 -0.39870 -0.39442 -0.38572 -0.38281 -0.38015 -0.37597 -0.36513 -0.36419 -0.36239 -0.35877 -0.35031 -0.34480 -0.34019 -0.33569 -0.33129 -0.31152 -0.31012 -0.30086 -0.29268 -0.28008 -0.27341 -0.26987 -0.26536 -0.26458 -0.26062 -0.24317 -0.23326 -0.22263 -0.21701 -0.20639 -0.20297 -0.18833 -0.07022 -0.05626 -0.04190 -0.04034 -0.03106 -0.02850 0.01122 0.03322 0.05599 0.06313 0.07375 0.07661 0.08447 0.09151 0.09701 0.10070 0.10211 0.10332 0.10895 0.11377 0.11830 0.12064 0.12819 0.13292 0.13550 0.13736 0.14236 0.15291 0.15517 0.15929 0.16380 0.16973 0.17349 0.17736 0.18319 0.18641 0.19095 0.20024 0.20219 0.21108 0.22003 0.22701 0.23327 0.23447 0.23718 0.24489 0.25383 0.26186 0.26559 0.27154 0.27547 0.27771 0.28255 0.28377 0.28987 0.29251 0.29892 0.30672 0.30980 0.31164 0.32357 0.32869 0.33184 0.33895 0.34578 0.34747 0.35319 0.35775 0.36143 0.36302 0.36443 0.36990 0.37693 0.38378 0.38796 0.39153 0.40621 0.40826 0.40990 0.41542 0.41761 0.42027 0.42316 0.42646 0.43560 0.43706 0.44335 0.45274 0.45308 0.46799 0.47034 0.47600 0.49375 0.50188 0.50240 0.51996 0.52912 0.53248 0.53642 0.55415 0.55961 0.58163 0.60224 0.60905 0.61047 0.61597 0.62035 0.62761 0.63093 0.64151 0.65886 0.67129 0.67165 0.68638 0.69249 0.70398 0.72983 0.73169 0.73480 0.74140 0.74970 0.76167 0.76593 0.77441 0.78169 0.78989 0.81204 0.83079 0.85499 0.85852 0.87742 0.88053 0.90094 0.90670 0.91402 0.92014 0.92535 0.94012 0.95001 0.95741 0.96138 0.96977 0.98211 1.00090 1.01344 1.03186 1.03812 1.04660 1.06678 1.09141 1.09608 1.10483 1.10611 1.11136 1.11770 1.12433 1.13590 1.14433 1.15166 1.16388 1.18525 1.20163 1.20631 1.22721 1.24256 1.28223 1.31308 1.33227 1.34129 1.37280 1.42374 1.46884 1.49254 1.50412 1.54748 1.70918 1.75292 5.89367 5.89420 5.90115 5.90981 5.92820 5.92984 8.62304 8.67893 22.27664 22.33632 22.46156 22.47099 22.51554 22.52372 22.56130 22.56413 22.56983 22.58081 22.59203 22.60697 22.63902 22.66528 22.67710 22.69121 22.73400 22.78279 22.78670 31.50103 31.53835 41.52895 41.57199 217.49318 217.55529 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 46 47 Cl Cl O O N N 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 H H H H -0.062080 -0.059375 -0.477414 -0.284080 -0.129437 -0.419668 0.463737 -0.420145 -0.420694 -0.189219 -0.435825 0.295612 -0.378777 -0.360056 0.436378 -0.377617 -0.391344 0.154302 -0.555092 -0.556183 -0.414982 -0.399836 -0.229820 -0.220521 -0.242442 0.240448 0.275929 0.237400 0.278053 0.256528 0.244171 0.256141 0.223824 0.226595 0.307072 0.202561 0.273448 0.267038 0.290966 0.288775 0.265840 0.244603 0.278457 0.344853 0.224218 0.222213 0.225445 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C -0.062080 -0.059375 -0.132561 -0.284080 -0.129437 -0.112596 0.463737 0.096233 0.094760 0.067309 0.064487 0.295612 -0.154953 -0.133461 0.436378 -0.175056 -0.117897 0.154302 0.002912 -0.001568 -0.170379 -0.121379 -0.005603 0.001692 -0.016997 0.00000 1.44187945e+00 1.53833264e-01 1.04489413e+00 4.07767009e+02 1.46262801e+01 1.95614227e+02 -8.32292914e+00 3.77215527e+01 1.79914083e+02 -11.5576 -2.9650 -2.6651 -0.0005 0.0013 0.0015 14.1813 17.9531 21.2983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0842 16.9887 21.2372 30.0872 33.9236 41.1869 59.3422 74.2220 75.9394 84.2550 88.5968 95.8076 120.2892 157.3798 166.7391 193.8794 217.1964 239.3307 245.6202 285.2654 302.9271 318.2861 330.1835 360.5174 375.9432 377.2490 404.1051 414.4109 432.7685 465.4163 486.8182 493.7907 508.4910 523.1696 544.8167 557.8739 571.6847 600.0003 606.0554 616.3221 624.7469 633.6420 685.0788 707.2086 713.5799 754.8277 758.6198 792.7089 799.7705 814.9365 833.0342 860.4210 866.9838 869.7421 884.5407 919.3695 924.4874 930.4747 948.5310 980.0818 983.3511 985.6245 989.4861 997.3623 1005.7341 1007.6180 1024.0431 1027.7769 1030.8279 1048.1596 1066.4128 1088.3629 1135.8105 1147.0737 1157.7644 1162.6209 1171.4103 1175.2128 1180.0602 1186.4043 1211.8833 1215.4440 1233.8454 1246.7807 1258.5989 1279.0001 1295.9389 1304.4665 1304.7505 1318.8236 1321.1180 1340.7618 1351.4275 1353.5528 1373.4142 1382.1968 1388.5315 1398.7236 1421.8026 1435.1431 1439.7746 1441.7808 1442.8303 1464.6598 1468.4016 1485.1626 1492.3445 1526.1507 1546.4209 1590.6072 1594.5419 1616.7807 1628.3673 2979.1025 2982.4746 2985.3617 3013.5840 3055.5639 3057.2718 3075.7872 3081.8442 3086.6308 3112.9668 3115.2033 3124.8308 3139.0101 3143.9132 3145.3665 3148.0168 3156.9722 3163.0206 3169.6169 3173.3739 3549.9128 3567.6329 9.3794 5.5684 5.7416 9.7432 6.6221 6.0504 6.4448 5.1714 6.1106 5.1433 7.4837 4.3113 3.2528 3.8864 4.5999 6.2219 4.9362 4.5611 3.6073 3.5651 2.3246 1.9465 3.2349 3.2113 4.0955 3.6761 2.8577 2.8640 2.9314 2.9724 2.6722 2.7015 3.7640 2.5916 1.3773 2.6965 3.5025 4.7656 4.2362 6.4070 4.8820 6.6149 3.6620 1.8988 4.1015 4.0049 1.8845 2.5769 1.6477 3.5050 1.7114 1.2484 2.4027 1.8280 3.3822 1.8613 1.4468 1.3942 2.2053 3.4788 1.4475 1.3522 5.8990 1.4613 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