Gaussian 09 GINC-KIMIK2019 CBGUSER 000145833 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 464.64536099999975 0 1 AuxInfo=1/0/N:28,29,30,31,24,26,25,27,18,20,19,21,17,32,22,23,14,15,16,1,11,12,13,6,7,9,8,10,5,3,4,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(22,23)(25,26,27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1,28.1,29.1,32.4/rA:45ClP4OOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s2;s7s9;s8s10;s3;s4;s6s11;s16;s14;s15;s14;s15;s12;s13;s18s22;s19s23;s20s22;s21s23;s17;s17;s28;s29;s1s30s31;s11;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-652.inp" -scrdir="/scratch/" chk=000145833.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 000145833 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 35 31 16 16 16 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 1 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 2 3 4 6 7 8 9 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 29 29 30 30 31 31 32 3 4 5 11 14 15 16 12 13 12 13 16 33 22 23 18 20 19 21 17 28 29 24 34 25 35 26 36 27 37 24 26 25 27 38 39 40 41 30 42 31 43 32 44 32 45 1.7207 1.6196 1.6194 1.5052 1.717 1.3688 1.3688 1.242 1.2547 1.2548 1.2548 1.2548 1.3975 1.0152 1.42 1.4199 1.3911 1.3909 1.3909 1.391 1.4543 1.3948 1.3949 1.3949 1.0832 1.3949 1.0828 1.3949 1.0863 1.3948 1.0864 1.3948 1.395 1.3948 1.3949 1.0871 1.087 1.087 1.0871 1.395 1.0869 1.3949 1.0861 1.3947 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 16 7 7 9 8 8 10 3 3 18 4 4 19 6 6 11 16 16 28 14 14 24 15 15 25 14 14 26 15 15 27 12 12 24 13 13 25 18 18 22 19 19 23 20 20 22 21 21 23 17 17 30 17 17 31 28 28 32 29 29 32 1 1 30 2 2 2 2 2 2 3 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 4 5 11 5 11 11 14 15 16 33 33 9 22 22 10 23 23 18 20 20 19 21 21 11 17 17 28 29 29 24 34 34 25 35 35 26 36 36 27 37 37 24 26 26 25 27 27 22 38 38 23 39 39 22 40 40 23 41 41 30 42 42 31 43 43 32 44 44 32 45 45 30 31 31 100.9778 113.1303 106.3994 113.1607 106.4991 115.4158 125.0776 125.117 123.8225 116.5378 119.5245 122.0354 118.9824 118.9822 122.031 118.9826 118.9865 119.7248 119.7217 120.5534 119.7246 119.7214 120.554 122.4278 120.6533 116.913 120.0169 119.9792 120.0039 119.7272 123.1602 117.0952 119.7275 122.5264 117.7446 119.7259 120.4826 119.7915 119.718 120.4758 119.8061 119.9906 120.0015 120.0078 119.9947 120.0069 119.9984 119.9942 118.0024 122.0027 119.9974 118.0003 122.0022 119.9916 117.9726 122.0358 120.0047 117.9641 122.0312 119.9929 121.1371 118.8694 119.9978 122.4428 117.5284 120.0065 119.1987 120.7948 119.9959 119.2238 120.7788 120.0116 119.9852 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 3 5 11 3 3 4 4 5 5 2 2 2 2 2 2 33 33 7 7 9 9 8 8 10 10 3 3 20 20 3 3 18 18 4 4 21 21 4 4 19 19 6 6 11 11 16 16 29 29 16 16 28 28 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 12 12 26 26 12 12 24 24 13 13 27 27 13 13 25 25 17 17 42 42 17 17 43 43 28 28 44 44 29 29 45 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 3 3 3 4 4 4 11 11 11 11 11 11 14 14 15 15 16 16 16 16 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 17 17 17 17 28 28 28 28 29 29 29 29 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 14 14 14 15 15 15 16 33 16 33 16 33 18 20 19 21 6 17 6 17 24 26 24 26 25 27 25 27 24 34 24 34 26 36 26 36 25 35 25 35 27 37 27 37 28 29 28 29 30 42 30 42 31 43 31 43 22 38 22 38 23 39 23 39 22 40 22 40 23 41 23 41 18 38 18 38 20 40 20 40 19 39 19 39 21 41 21 41 32 44 32 44 32 45 32 45 1 31 1 31 1 30 1 30 171.0147 -67.752 59.9973 -170.9371 67.8511 -59.9964 53.6197 -130.3119 -53.49 122.5785 -179.9955 -3.9271 -0.0029 179.9324 -29.9983 149.9358 0.875 -179.9988 -175.0826 4.0435 -0.0035 179.8873 179.9808 -0.1284 -0.0024 179.8902 179.9813 -0.1261 179.9392 1.5017 0.0045 -178.4331 -179.9369 0.0727 -0.0022 -179.9926 179.9391 -0.5105 0.0057 179.5561 -179.9289 -0.0121 0.0046 179.9213 26.1178 -153.8641 -153.0248 26.9934 -179.981 0.3095 0.0008 -179.7087 179.9831 2.0616 0.0012 -177.9202 -0.004 -179.7177 178.5268 -1.1869 -0.008 179.8896 -179.5796 0.3179 -0.0005 -179.9736 179.9899 0.0168 -0.0126 179.9987 -179.9299 0.0814 179.8921 -0.406 0.0013 179.7032 -179.8898 0.0822 0.001 179.9729 179.8926 -0.0007 0.0 -179.8933 -179.8823 0.1059 0.0103 179.9985 -0.0008 -179.9287 179.7153 -0.2126 -0.0034 -179.5674 178.0186 -1.5455 -179.9803 -0.0014 -0.0536 179.9254 179.9824 0.0034 -0.4604 179.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132037 LenC2= 19201 LenP2D= 56985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.52D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00208 0.00392 0.00645 0.01284 0.01428 0.01464 0.01746 0.01808 0.01916 0.01943 0.01945 0.02007 0.02152 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02164 0.02167 0.02169 0.02170 0.02181 0.02183 0.02193 0.02201 0.02205 0.02221 0.02316 0.02363 0.04633 0.09619 0.09791 0.09882 0.10690 0.12648 0.13115 0.15009 0.15312 0.15903 0.15991 0.15997 0.15999 0.16000 0.16001 0.16005 0.16006 0.16018 0.16034 0.16072 0.17431 0.21645 0.21894 0.22004 0.22034 0.22230 0.22807 0.23005 0.23051 0.23564 0.23942 0.23998 0.24337 0.24847 0.24945 0.24994 0.25000 0.25000 0.25015 0.25069 0.25092 0.25524 0.25919 0.27150 0.28957 0.31790 0.33390 0.35152 0.35154 0.35154 0.35158 0.35167 0.35172 0.35178 0.35237 0.35271 0.35292 0.35647 0.35716 0.37845 0.39051 0.41791 0.42277 0.42438 0.42474 0.42543 0.42662 0.42795 0.43241 0.44594 0.45239 0.46223 0.46330 0.46474 0.46487 0.46496 0.46568 0.46604 0.46641 0.46850 0.47115 0.47303 0.47939 0.49145 0.51437 0.52455 0.70210 0.78698 0.81503 0.81510 0.81541 0.86069 RFO step: Lambda=-8.85739321D-09. 1 2 3 0.00275834 0.00000281 0.00000000 0.00000062 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.42747 3.26667 3.26089 3.00024 3.31857 2.68158 2.68424 2.38211 2.44096 2.44045 2.44068 2.44027 2.68052 1.93713 2.80064 2.80269 2.67600 2.67112 2.67430 2.66882 2.83148 2.68346 2.68424 2.66021 2.06827 2.66012 2.06897 2.65629 2.06561 2.65759 2.06523 2.66852 2.67131 2.66921 2.67132 2.06541 2.06528 2.06506 2.06506 2.66021 2.06812 2.66461 2.07147 2.66595 2.06615 2.66421 2.06606 1.62238 2.07407 1.87863 2.06826 1.90454 1.89522 2.13838 2.11832 2.20380 1.98495 2.09295 2.16647 2.05863 2.05808 2.16678 2.05852 2.05789 2.14674 2.00522 2.12987 2.12953 2.01791 2.13411 2.11185 2.15238 2.01884 2.04288 2.15818 2.08187 2.07097 2.10443 2.10769 2.07115 2.10087 2.11107 2.08011 2.07782 2.12525 2.07653 2.07652 2.13012 2.07652 2.07635 2.13031 2.07499 2.07515 2.13304 2.08102 2.11789 2.08422 2.07754 2.12065 2.08493 2.07399 2.12251 2.08667 2.07393 2.12325 2.08597 2.10716 2.07043 2.10559 2.10422 2.11864 2.05933 2.07235 2.10927 2.10156 2.07359 2.10826 2.10130 2.07953 2.07665 2.12697 -3.05758 -0.87553 1.28588 -2.98908 1.10754 -1.07242 0.91584 -2.28478 -0.82325 2.25932 -3.10093 -0.01836 0.66213 -2.53434 -0.85235 2.34940 0.10945 -3.04786 -2.96980 0.15608 -0.01107 3.13261 3.13287 -0.00663 0.00791 -3.13463 -3.13559 0.00506 3.09554 -0.03126 0.01267 -3.11413 -3.09110 0.04999 -0.00379 3.13729 -3.08352 0.04351 -0.00609 3.12094 3.07733 -0.06954 -0.00393 3.13239 0.31501 -2.80209 -2.81046 0.35562 -3.13878 -0.00021 -0.02057 3.11801 3.13112 0.03837 0.01454 -3.07822 -0.00967 -3.13992 3.11711 -0.01315 0.00881 3.13884 -3.11814 0.01190 -0.00784 3.14102 3.13428 -0.00004 0.01087 -3.13900 -3.12528 0.00803 -3.14131 -0.01083 -0.00188 3.12860 -3.13296 0.00152 0.01080 -3.13791 3.13881 0.00854 -0.00181 -3.13208 3.13434 0.00085 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-0.00026 0.00007 0.00007 0.00017 0.00018 -0.00007 -0.00006 -0.00006 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00008 -0.00010 0.00001 -0.00001 0.00009 0.00005 0.00000 -0.00003 -0.00004 -0.00008 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00006 -0.00008 -0.00006 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00009 -0.00008 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00006 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00030 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00010 -0.00006 -0.00004 -0.00004 0.00007 -0.00002 -0.00004 0.00000 0.00004 -0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00203 0.00200 0.00203 0.00234 0.00235 0.00231 0.00038 0.00015 0.00041 0.00018 0.00040 0.00017 -0.00088 -0.00086 -0.00027 -0.00033 0.00014 0.00015 0.00038 0.00039 -0.00019 -0.00020 -0.00019 -0.00020 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00008 -0.00001 -0.00010 0.00000 -0.00006 0.00002 -0.00004 -0.00008 -0.00020 -0.00001 -0.00014 0.00006 -0.00004 0.00000 -0.00009 -0.00071 -0.00083 -0.00073 -0.00085 -0.00007 -0.00005 0.00005 0.00007 0.00012 0.00008 -0.00001 -0.00004 -0.00001 -0.00003 0.00008 0.00005 0.00000 -0.00002 0.00013 0.00011 -0.00001 -0.00004 0.00005 0.00003 0.00002 -0.00001 0.00012 0.00008 0.00001 0.00004 0.00002 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 3.42748 3.26668 3.26091 3.00027 3.31852 2.68149 2.68416 2.38210 2.44097 2.44045 2.44069 2.44027 2.68056 1.93713 2.80058 2.80265 2.67603 2.67114 2.67432 2.66880 2.83147 2.68348 2.68423 2.66019 2.06826 2.66010 2.06899 2.65627 2.06561 2.65759 2.06522 2.66854 2.67130 2.66923 2.67133 2.06541 2.06528 2.06506 2.06506 2.66020 2.06812 2.66461 2.07147 2.66595 2.06615 2.66420 2.06606 1.62235 2.07408 1.87860 2.06825 1.90455 1.89525 2.13869 2.11829 2.20381 1.98492 2.09297 2.16644 2.05867 2.05807 2.16674 2.05852 2.05792 2.14685 2.00516 2.12983 2.12948 2.01798 2.13409 2.11181 2.15238 2.01888 2.04282 2.15825 2.08186 2.07097 2.10442 2.10769 2.07118 2.10084 2.11108 2.08014 2.07781 2.12524 2.07653 2.07651 2.13014 2.07655 2.07635 2.13029 2.07498 2.07517 2.13303 2.08105 2.11789 2.08419 2.07753 2.12069 2.08490 2.07399 2.12251 2.08666 2.07395 2.12325 2.08596 2.10717 2.07040 2.10562 2.10423 2.11868 2.05929 2.07234 2.10929 2.10156 2.07359 2.10826 2.10130 2.07953 2.07665 2.12698 -3.05555 -0.87353 1.28791 -2.98674 1.10989 -1.07011 0.91622 -2.28463 -0.82284 2.25950 -3.10053 -0.01819 0.66125 -2.53520 -0.85262 2.34907 0.10958 -3.04771 -2.96942 0.15647 -0.01127 3.13241 3.13268 -0.00683 0.00790 -3.13465 -3.13561 0.00503 3.09555 -0.03134 0.01266 -3.11423 -3.09110 0.04992 -0.00377 3.13725 -3.08360 0.04330 -0.00610 3.12080 3.07739 -0.06957 -0.00393 3.13229 0.31429 -2.80293 -2.81119 0.35478 -3.13885 -0.00026 -0.02052 3.11807 3.13124 0.03845 0.01454 -3.07825 -0.00968 -3.13996 3.11718 -0.01310 0.00881 3.13882 -3.11801 0.01200 -0.00785 3.14099 3.13434 -0.00002 0.01089 -3.13902 -3.12516 0.00811 -3.14130 -0.01079 -0.00186 3.12865 -3.13296 0.00154 0.01079 -3.13789 3.13882 0.00857 -0.00179 -3.13204 3.13432 0.00086 -0.00826 3.14147 0.00926 -3.13293 -3.12927 0.01172 0.00245 -3.12951 3.09687 -0.03510 -3.14131 0.00832 0.00088 -3.13268 3.13548 -0.01413 -0.01571 3.11787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.010786 0.002759 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.389234e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 2 3 4 6 7 8 9 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 29 29 30 30 31 31 32 3 4 5 11 14 15 16 12 13 12 13 16 33 22 23 18 20 19 21 17 28 29 24 34 25 35 26 36 27 37 24 26 25 27 38 39 40 41 30 42 31 43 32 44 32 45 1.8137 1.7286 1.7256 1.5877 1.7561 1.419 1.4204 1.2606 1.2917 1.2914 1.2916 1.2913 1.4185 1.0251 1.482 1.4831 1.4161 1.4135 1.4152 1.4123 1.4984 1.42 1.4204 1.4077 1.0945 1.4077 1.0949 1.4056 1.0931 1.4063 1.0929 1.4121 1.4136 1.4125 1.4136 1.093 1.0929 1.0928 1.0928 1.4077 1.0944 1.4101 1.0962 1.4108 1.0934 1.4098 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 2 16 7 7 9 8 8 10 3 3 18 4 4 19 6 6 11 16 16 28 14 14 24 15 15 25 14 14 26 15 15 27 12 12 24 13 13 25 18 18 22 19 19 23 20 20 22 21 21 23 17 17 30 17 17 31 28 28 32 29 29 32 1 1 30 2 2 2 2 2 2 3 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 4 5 11 5 11 11 14 15 16 33 33 9 22 22 10 23 23 18 20 20 19 21 21 11 17 17 28 29 29 24 34 34 25 35 35 26 36 36 27 37 37 24 26 26 25 27 27 22 38 38 23 39 39 22 40 40 23 41 41 30 42 42 31 43 43 32 44 44 32 45 45 30 31 31 92.9555 118.8354 107.6375 118.5026 109.1222 108.5882 122.5203 121.371 126.2685 113.7293 119.9173 124.1294 117.9509 117.9196 124.1474 117.9442 117.9083 122.9994 114.8905 122.0327 122.0129 115.6178 122.2754 121.0001 123.3223 115.671 117.0482 123.6548 119.2824 118.6576 120.5752 120.7617 118.6681 120.3711 120.9555 119.1816 119.0506 121.7679 118.9762 118.976 122.0471 118.9756 118.9662 122.058 118.8882 118.8974 122.2144 119.2337 121.3459 119.4172 119.0345 121.5046 119.4577 118.8307 121.6107 119.5573 118.8274 121.6535 119.5175 120.7313 118.627 120.6415 120.5631 121.3889 117.9911 118.7369 120.8524 120.4107 118.8079 120.7944 120.3954 119.1485 118.9835 121.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 11 3 5 11 3 3 4 4 5 5 2 2 2 2 2 2 33 33 7 7 9 9 8 8 10 10 3 3 20 20 3 3 18 18 4 4 21 21 4 4 19 19 6 6 11 11 16 16 29 29 16 16 28 28 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 12 12 26 26 12 12 24 24 13 13 27 27 13 13 25 25 17 17 42 42 17 17 43 43 28 28 44 44 29 29 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 3 3 3 4 4 4 11 11 11 11 11 11 14 14 15 15 16 16 16 16 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 17 17 17 17 28 28 28 28 29 29 29 29 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 14 14 14 15 15 15 16 33 16 33 16 33 18 20 19 21 6 17 6 17 24 26 24 26 25 27 25 27 24 34 24 34 26 36 26 36 25 35 25 35 27 37 27 37 28 29 28 29 30 42 30 42 31 43 31 43 22 38 22 38 23 39 23 39 22 40 22 40 23 41 23 41 18 38 18 38 20 40 20 40 19 39 19 39 21 41 21 41 32 44 32 44 32 45 32 45 1 31 1 31 1 30 1 -175.1865 -50.1644 73.6755 -171.2619 63.4576 -61.445 52.4737 -130.9083 -47.1686 129.4494 -177.6701 -1.0521 37.9373 -145.2068 -48.8361 134.6107 6.2708 -174.6297 -170.1569 8.9426 -0.6345 179.4856 179.5003 -0.3796 0.4531 -179.6009 -179.6561 0.29 177.3615 -1.791 0.726 -178.4265 -177.1067 2.864 -0.2171 179.7536 -176.6728 2.4928 -0.349 178.8165 176.3179 -3.9841 -0.2254 179.4726 18.0485 -160.5481 -161.0277 20.3757 -179.839 -0.0121 -1.1783 178.6486 179.4002 2.1982 0.8333 -176.3688 -0.5538 -179.9043 178.597 -0.7534 0.5045 179.8422 -178.656 0.6816 -0.449 179.9674 179.5811 -0.0025 0.6231 -179.8516 -179.0652 0.4601 -179.9836 -0.6205 -0.1075 179.2556 -179.5053 0.087 0.6186 -179.7891 179.8406 0.4892 -0.1036 -179.4551 179.5842 0.0485 -0.4716 179.9927 0.5334 -179.5019 -179.29 0.6747 0.1418 -179.3059 177.437 -2.0107 -179.9843 0.4758 0.0508 -179.489 179.6482 -0.8112 -0.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.64536099999975 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7.919644 14.579775 0.000000 11.265469 7.670677 6.363443 8.864406 8.019302 8.208356 2.282245 15.016253 0.000000 11.101300 7.618941 8.812263 6.365274 8.115160 7.366214 14.975694 2.282001 15.066937 0.000000 6.904506 1.756113 2.812781 2.836718 2.717000 2.333005 7.678728 7.476259 7.872237 7.618409 0.000000 10.977257 6.836101 5.673891 8.146978 6.995274 7.785551 1.291703 14.167122 1.291551 14.378652 7.124932 0.000000 10.865845 6.804054 8.128464 5.672525 7.110943 7.013561 14.147098 1.291428 14.400779 1.291334 6.899918 13.632293 0.000000 9.348752 2.763934 1.419033 3.894835 3.441446 4.139240 4.995495 10.077526 4.995928 10.176055 3.499856 4.258550 9.460926 0.000000 9.418233 2.747232 3.887635 1.420440 3.505827 3.678518 10.065555 4.992445 10.218624 4.991964 3.397590 9.475386 4.255267 5.248354 0.000000 6.121888 2.836050 3.384490 3.379298 4.077969 1.260558 8.257260 7.830467 8.087761 7.582446 1.418469 7.539696 7.081752 4.070647 3.848218 0.000000 4.625446 4.157607 4.738229 4.819457 5.153212 2.430895 8.727778 8.434475 8.551652 8.183523 2.469526 8.062127 7.745584 5.171080 5.096150 1.498355 0.000000 9.742399 3.245972 2.491540 4.663869 3.248136 5.223293 4.180498 10.471154 4.810265 10.854623 4.000822 3.783390 10.011124 1.416081 5.914150 4.876167 5.816876 0.000000 9.812383 3.271342 4.720213 2.480245 3.383575 4.797407 10.486022 4.179546 10.920381 4.808688 3.916164 10.052517 3.782314 5.959426 1.415179 4.663208 5.738583 6.333872 0.000000 9.429835 3.937138 2.387477 4.820442 4.819996 4.383561 4.805297 11.116176 4.178034 10.986638 4.371082 3.779201 10.392178 1.413496 6.190418 4.535430 5.498627 2.475195 7.083276 0.000000 9.422902 3.874123 4.741615 2.397265 4.856397 3.701536 11.070371 4.806468 10.991297 4.178063 4.185514 10.368813 3.780287 6.135219 1.412277 4.173794 5.305108 6.996056 2.476237 6.856943 0.000000 10.243810 5.387032 4.192226 6.666337 5.649739 6.433042 2.378967 12.732053 2.378451 12.912542 5.767697 1.482033 12.174397 2.776525 8.000861 6.224024 6.899530 2.432573 8.610362 2.427026 8.893074 0.000000 10.185643 5.355523 6.648382 4.189751 5.754731 5.714610 12.711877 2.379611 12.937981 2.379085 5.561934 12.176001 1.483122 7.987719 2.772146 5.807803 6.636076 8.565876 2.430364 8.922119 2.427588 10.712699 0.000000 10.181716 4.621995 3.752610 6.048061 4.553454 6.286276 2.773193 11.846355 3.650440 12.240284 5.159850 2.493628 11.400367 2.428780 7.311126 5.912490 6.658547 1.407720 7.726485 2.841194 8.362396 1.412121 9.959570 0.000000 10.188260 4.628127 6.085759 3.745899 4.692788 5.716467 11.855292 2.772349 12.296301 3.650567 5.014754 11.433349 2.493762 7.342348 2.428098 5.594962 6.483683 7.720536 1.407677 8.432675 2.844938 9.994348 1.412483 9.105708 0.000000 9.894171 5.132987 3.686124 6.169894 5.781276 5.614228 3.652139 12.420250 2.773031 12.358139 5.457481 2.494766 11.736764 2.431322 7.536733 5.641886 6.391342 2.850083 8.351760 1.405646 8.247197 1.413594 10.267936 2.472120 9.716829 0.000000 9.825880 5.074400 6.103197 3.692004 5.845656 4.840922 12.376301 3.652077 12.360778 2.772338 5.234183 11.713699 2.494836 7.486792 2.428306 5.202287 6.113401 8.273274 2.849469 8.244837 1.406338 10.240139 1.413604 9.652116 2.474310 9.628505 0.000000 4.095138 5.310272 5.768021 5.646610 6.436302 2.867401 9.841786 8.744807 9.425388 8.169651 3.728516 9.083009 7.946564 6.271767 5.774357 2.489307 1.420027 7.067934 6.531814 6.396166 5.640456 7.962558 6.975879 7.877840 7.096641 7.290356 6.297158 0.000000 4.095651 4.655482 5.334969 5.669610 5.283424 3.704689 8.361371 9.038204 8.437930 9.074421 2.934036 7.864654 8.517021 5.500962 5.963847 2.573263 1.420436 5.827954 6.356539 5.916815 6.387957 6.839975 7.453736 6.501272 7.105394 6.590726 7.143306 2.450971 0.000000 2.787917 6.578674 7.065585 7.009520 7.577108 4.268347 10.557641 9.577439 10.140471 9.015593 4.907577 9.849872 8.846373 7.440282 7.065714 3.798838 2.457883 8.132072 7.709955 7.505336 6.909060 8.857500 8.018098 8.816186 8.163340 8.251696 7.423542 1.407722 2.834404 0.000000 2.784852 6.061330 6.714912 7.030868 6.622462 4.874331 9.181118 9.854000 9.219692 9.853288 4.333213 8.728349 9.371058 6.798310 7.226202 3.855647 2.458205 7.073537 7.565943 7.096559 7.539048 7.854480 8.444997 7.601727 8.176534 7.633621 8.162397 2.832147 1.410052 2.465356 0.000000 1.813737 6.873013 7.451143 7.587709 7.634553 5.076676 10.242038 10.083675 10.033349 9.804456 5.126187 9.674427 9.500003 7.648369 7.682853 4.308383 2.811720 8.115020 8.147150 7.796147 7.741429 8.793268 8.676245 8.676577 8.632953 8.389742 8.262867 2.425195 2.427299 1.410758 1.409841 0.000000 6.605032 2.362957 3.587229 3.599619 2.734114 3.240335 7.733764 7.512539 8.160455 7.892932 1.025087 7.327616 7.087463 4.064693 3.964547 2.124447 2.625436 4.247357 4.154789 5.019150 4.841524 6.055502 5.839593 5.312041 5.153691 5.953029 5.728668 3.982302 2.599149 4.957760 3.929778 4.912856 0.000000 9.919979 2.952869 2.757015 4.433161 2.459255 5.470366 4.848562 9.830310 5.785471 10.416014 3.879186 4.671612 9.482421 2.186303 5.545428 5.001557 5.962448 1.094482 5.736944 3.463158 6.763280 3.432296 8.073849 2.180741 7.099090 3.944274 7.951996 7.289244 5.900040 8.357684 7.171089 8.286071 3.967250 0.000000 10.037236 3.024115 4.544897 2.734494 2.641415 5.204833 9.868476 4.851867 10.503934 5.786581 3.873203 9.548400 4.673740 5.632640 2.183620 4.898582 5.965397 5.775768 1.094853 6.883410 3.462296 8.147221 3.432407 7.136999 2.183061 8.059185 3.943992 6.942328 6.382414 8.096013 7.623092 8.374453 3.954373 5.042675 0.000000 9.344977 4.149027 2.563671 4.690578 5.302085 3.929837 5.789533 10.976652 4.862891 10.627041 4.494049 4.679031 10.148484 2.166397 6.023667 4.365220 5.370688 3.451585 7.085516 1.093073 6.478215 3.433556 8.696705 3.933663 8.375787 2.188262 7.870225 6.067245 6.021973 7.221465 7.180975 7.698224 5.289922 4.346080 7.051836 0.000000 9.325410 4.058799 4.555836 2.577556 5.295616 3.235404 10.903517 5.792235 10.604204 4.866155 4.303759 10.096188 4.682281 5.926293 2.164325 4.009999 5.175089 6.962637 3.451016 6.439427 1.092870 8.635379 3.435577 8.272920 3.937028 7.838902 2.191622 5.362047 6.400163 6.672657 7.540009 7.633752 5.112504 6.899701 4.342203 5.909681 0.000000 10.673507 5.311328 4.666768 6.808701 4.940290 7.202502 2.426164 12.325218 3.971169 12.887903 5.840766 2.689083 11.978124 3.433128 8.001454 6.712992 7.371300 2.185639 8.257761 3.933690 9.138588 2.169054 10.567750 1.092967 9.611617 3.450889 10.378975 8.647345 7.044835 9.515188 8.075651 9.243503 5.831791 2.536119 7.557364 5.026388 9.139208 0.000000 10.680989 5.336608 6.876158 4.658017 5.106460 6.666979 12.353223 2.425057 12.959936 3.970892 5.714499 12.029428 2.688944 8.057249 3.433286 6.415783 7.204345 8.278998 2.187203 9.227385 3.937340 10.622582 2.169759 9.635541 1.092897 10.461384 3.452698 7.870153 7.668481 8.851590 8.677667 9.200914 5.688752 7.550315 2.541984 9.257248 5.029695 10.039748 0.000000 10.179766 6.076416 4.571825 6.996231 6.828858 6.147618 3.975035 13.276274 2.428854 13.080767 6.292649 2.692728 12.532157 3.435438 8.358421 6.285859 6.937337 3.942431 9.261846 2.186377 8.950819 2.171738 11.070608 3.451507 10.606818 1.092780 10.337896 7.683854 7.181816 8.573858 8.120310 8.758755 6.826659 5.036676 9.036364 2.553901 8.439475 4.334910 11.395058 0.000000 10.060173 6.003700 6.902099 4.581726 6.880762 5.310796 13.216303 3.973345 13.064912 2.426519 6.045207 12.491120 2.691244 8.285417 3.433234 5.802782 6.606218 9.165393 3.941773 8.923369 2.187455 11.023293 2.171320 10.524579 3.452858 10.315492 1.092785 6.563558 7.723242 7.617411 8.646897 8.576943 6.577506 8.915001 5.036402 8.442687 2.559719 11.297634 4.335511 10.951573 0.000000 4.967100 5.382816 5.719760 5.403830 6.673682 2.528712 10.272235 8.534772 9.702236 7.706603 4.020767 9.421755 7.612399 6.375258 5.496142 2.652204 2.168716 7.339160 6.418674 6.419622 5.133152 8.242520 6.646852 8.222154 6.943737 7.421275 5.787370 1.094402 3.435448 2.179402 3.926308 3.425737 4.492562 7.598917 6.963877 5.923401 4.699612 9.074043 7.811052 7.763250 5.927340 0.000000 4.938908 4.231696 4.962870 5.505295 4.597552 4.058622 7.596335 9.119209 7.920942 9.384634 2.670370 7.220351 8.695047 4.987734 5.906100 2.839183 2.200272 5.081812 6.164182 5.564871 6.560276 6.210658 7.570645 5.718947 7.023430 6.161386 7.382050 3.455033 1.096175 3.929472 2.154232 3.410632 2.088901 5.064853 6.004836 5.860892 6.665041 6.159374 7.510491 6.860100 8.084669 4.353825 0.000000 2.918916 7.484275 7.912940 7.754145 8.554684 4.933834 11.480999 10.002846 10.925592 9.238403 5.866724 10.720226 9.215690 8.332602 7.739939 4.669747 3.452590 9.105716 8.439434 8.303485 7.407171 9.748284 8.492098 9.785727 8.792885 9.054015 7.819769 2.180770 3.927706 1.093361 3.452078 2.178820 5.983145 9.367198 8.918657 7.917355 7.096590 10.519635 9.504129 9.292236 7.866046 2.526233 5.022582 0.000000 2.913897 6.669971 7.352173 7.789917 7.021246 5.839866 9.150148 10.475660 9.366343 10.649404 5.006638 8.832095 10.097789 7.296705 8.001095 4.751000 3.452879 7.379633 8.212108 7.636611 8.425682 8.082753 9.200547 7.777782 8.821960 8.032608 9.031550 3.925285 2.182218 3.451991 1.093313 2.177790 4.438964 7.430019 8.155951 7.845615 8.494247 8.117917 9.225337 8.533987 9.566737 5.019416 2.484648 4.348749 0.000000 0.1135550 0.0636386 0.0441997 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= 328 329 329 330 330 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132037 LenC2= 18670 LenP2D= 54910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.50D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 325 326 326 326 326 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2295.99893467898 -2295.15288280522 0.846051873752 -2294.36153477614 0.791348029084 -2294.34703875715 0.014496018992 -2296.66256681240 -2.315528055247 -2296.79716748791 -0.134600675512 -2296.95589204636 -0.158724558454 -2296.95760712851 -0.001715082147 -2296.96612604247 -0.008518913963 -2296.97144755004 -0.005321507572 -2296.97180311123 -0.000355561187 -2296.97183494056 -0.000031829334 -2296.97184279910 -0.000007858531 -2296.97202420345 -0.000181404353 -2296.97203003498 -0.000005831533 -2296.97202457174 0.000005463241 -2296.97203313720 -0.000008565458 -2296.97203852050 -0.000005383297 -2296.97203880652 -0.000000286025 -2296.97203882101 -0.000000014491 -2296.97203882151 -0.000000000496 -2296.97203882161 -0.000000000105 -2296.97203882172 -0.000000000109 -2296.97203882 23 2.290667837319e+03 -1.221183864718e+04 4.217894229064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416116 IEndB= 416116 NGot= 939524096 MDV= 939256027 LenX= 939256027 LenY= 939124542 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. -8.10063803e-02 1.06731260e+00 -2.22799337e-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 17 15 8 8 8 8 8 8 8 8 7 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 -0.000070920 0.041146281 0.007985475 -0.002045763 0.030002020 -0.005023214 0.012162304 -0.021113355 -0.049270999 -0.008522240 -0.017949849 -0.050697673 0.001683956 -0.028894791 0.076658047 -0.001895013 -0.019803995 -0.026222532 0.004613385 0.026363979 0.045186226 -0.008489123 0.001931330 0.051292828 0.030512310 -0.017694964 -0.037794567 -0.026744619 0.006046916 -0.044108017 -0.001327241 0.004381576 0.008092284 0.002630009 0.000075729 0.000031727 -0.003046809 0.000653727 0.000400685 0.003642070 0.004043028 0.004986040 -0.007550347 0.003713137 0.006401360 -0.001745162 0.005498478 -0.003813117 0.000761437 -0.002979740 0.012838464 0.013210265 0.008812571 0.014881743 -0.010292192 0.003170789 0.016410038 0.001633907 -0.006798050 -0.012058485 -0.000638702 -0.001194886 -0.014743545 -0.020873109 -0.003987308 -0.003616605 0.021446040 -0.004741555 -0.003485501 -0.006958792 0.006433830 0.012431744 0.004964638 -0.000784150 0.014386748 0.000002029 -0.008201831 -0.014179794 0.000115789 -0.001134343 -0.016684434 -0.004825818 0.006144398 -0.010890682 0.002889453 0.009377949 0.010247927 -0.005994878 0.002660993 -0.011724025 0.007493312 0.000273972 0.013272865 0.000099251 -0.024478339 -0.003946672 -0.002699578 0.002542765 0.005849377 -0.005033039 -0.001168477 0.003268119 0.007286921 -0.003732164 0.003710571 -0.003514825 -0.002030096 -0.003150300 0.003855502 -0.000410234 -0.003498584 0.006610078 0.001498844 0.001954176 -0.006413735 0.001144612 0.002050499 0.006353242 0.001042444 0.000531094 -0.006341957 0.001490319 0.000498725 -0.000324341 -0.005090151 -0.003218445 0.003335942 -0.004677790 0.003260122 -0.001741588 0.004526531 -0.002050752 0.001787949 0.003889854 0.003551059 0.076658047 0.015634933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2297.02940306056 -2297.02941193108 -0.000008870525 -2297.02952989464 -0.000117963559 -2297.02949934215 0.000030552493 -2297.02953567508 -0.000036332933 -2297.02953378106 0.000001894022 -2297.02953966500 -0.000005883944 -2297.02954181292 -0.000002147920 -2297.02954181462 -0.000000001695 -2297.02954181476 -0.000000000136 -2297.02954181529 -0.000000000536 -2297.02954181531 -0.000000000015 -2297.02954182 12 2.287961615938e+03 -1.197969471232e+04 4.104089983616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416116 IEndB= 416116 NGot= 939524096 MDV= 939256027 LenX= 939256027 LenY= 939124542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734496 -76.572969 -18.852631 -18.850715 -18.810553 -18.810501 -18.809580 -18.809497 -18.797120 -18.790136 -14.221807 -14.220914 -14.088767 -10.062094 -10.022186 -10.020766 -10.007615 -9.991724 -9.990599 -9.969803 -9.966572 -9.960437 -9.959084 -9.958486 -9.958055 -9.957865 -9.957721 -9.957138 -9.955125 -9.953710 -9.953255 -9.952972 -9.213471 -7.039320 -7.025616 -7.024920 -6.541067 -4.758047 -4.757318 -4.756339 -1.119962 -1.118916 -1.040270 -1.005668 -1.002991 -0.964712 -0.963638 -0.941505 -0.883384 -0.848297 -0.836626 -0.834403 -0.801676 -0.763214 -0.753914 -0.731184 -0.730224 -0.729899 -0.724630 -0.687523 -0.654658 -0.639840 -0.613440 -0.607998 -0.605295 -0.599560 -0.577809 -0.563005 -0.557616 -0.543254 -0.529159 -0.522051 -0.503492 -0.502085 -0.479684 -0.479365 -0.478506 -0.475510 -0.470520 -0.461958 -0.447000 -0.445103 -0.440691 -0.439613 -0.439372 -0.437292 -0.427612 -0.427285 -0.425135 -0.423568 -0.419062 -0.413048 -0.403788 -0.400279 -0.393174 -0.383808 -0.371731 -0.368530 -0.363141 -0.358316 -0.357122 -0.352535 -0.337061 -0.332939 -0.323973 -0.301291 -0.298272 -0.293848 -0.286805 -0.281565 -0.280774 -0.278875 -0.273392 -0.272665 -0.267697 -0.266996 -0.266115 -0.260687 -0.257624 -0.254644 -0.248505 -0.247631 -0.150176 -0.147842 -0.125906 -0.104170 -0.088820 -0.085800 -0.083834 -0.062280 -0.060814 -0.051201 -0.042940 -0.016129 -0.008215 0.008776 0.036919 0.043166 0.046963 0.059113 0.060088 0.061667 0.071204 0.079978 0.081318 0.098191 0.108938 0.113212 0.114953 0.121381 0.123309 0.124885 0.127079 0.129085 0.135387 0.139091 0.141515 0.145637 0.148429 0.156183 0.168417 0.175177 0.175536 0.191896 0.196377 0.197366 0.201049 0.205932 0.207085 0.218520 0.223636 0.235711 0.237431 0.241204 0.254923 0.261434 0.268112 0.270381 0.278231 0.281667 0.287164 0.292553 0.294924 0.300317 0.300840 0.306485 0.307534 0.309363 0.309805 0.311973 0.315749 0.321245 0.324510 0.334276 0.335044 0.339415 0.342184 0.346683 0.352835 0.353287 0.358500 0.359400 0.363530 0.365805 0.369008 0.372052 0.375129 0.378672 0.380558 0.381512 0.384561 0.390348 0.398511 0.409148 0.412930 0.424304 0.426011 0.431729 0.437211 0.441341 0.450488 0.452714 0.460833 0.479080 0.481288 0.485685 0.497127 0.507987 0.510279 0.516373 0.525032 0.527038 0.529526 0.545176 0.557177 0.560683 0.567264 0.570132 0.574050 0.579986 0.584144 0.586832 0.593548 0.596149 0.598285 0.614082 0.615076 0.626046 0.635225 0.648276 0.653537 0.658408 0.663866 0.665492 0.671401 0.674444 0.680348 0.692508 0.698504 0.715910 0.721275 0.726847 0.728418 0.751484 0.752625 0.769319 0.787337 0.802335 0.808050 0.810760 0.820480 0.837875 0.844618 0.851255 0.866548 0.871192 0.874984 0.878050 0.881761 0.891434 0.906581 0.909510 0.911963 0.924352 0.926792 0.934124 0.946548 0.973868 1.001630 1.009497 1.012871 1.020985 1.024127 1.028615 1.055895 1.063659 1.069172 1.127309 1.139165 1.146248 1.174182 1.177113 1.195402 1.203968 1.239937 1.293417 1.317042 1.325396 1.349812 1.356097 1.369224 1.412221 1.420017 1.428440 1.529350 1.531131 1.554362 1.656666 1.687486 1.733905 1.734569 1.749903 4.606500 4.713580 4.740165 5.844236 5.876225 5.878355 6.264733 8.777990 22.212445 22.218488 22.224034 22.433635 22.475806 22.481986 22.521053 22.528118 22.529840 22.531613 22.573299 22.574153 22.615518 22.650058 22.660154 22.660554 22.723574 22.724347 22.728310 31.331966 31.332909 31.446724 41.434669 41.436162 41.463726 41.480297 41.501351 41.534157 41.544893 41.545603 166.634625 217.679848 137.016864 106.133582 29.115536 29.115444 29.116662 29.116972 29.116734 29.116930 29.118168 29.116807 22.046841 22.046850 22.044278 15.957142 15.957449 15.957282 15.956611 15.954773 15.954732 15.953726 15.954803 15.954648 15.954431 15.954385 15.954554 15.954616 15.954527 15.954520 15.954137 15.954081 15.954346 15.954237 21.398136 20.478977 20.497494 20.497933 15.610975 14.674929 14.677292 14.677275 2.496652 2.496042 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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0.04652 0.16574 1.17439 0.81403 0.75292 0.55945 0.79701 0.92375 0.88821 0.20212 0.09221 0.12327 1.17438 0.81408 0.75488 0.52832 0.79660 0.92824 0.89231 0.19138 0.03347 0.08548 1.17438 0.81408 0.75436 0.52286 0.80335 0.91256 0.90106 0.19492 0.00380 0.13028 1.17454 0.81397 0.75668 0.63279 0.83470 0.76425 0.92607 0.19403 -0.04139 0.04553 0.48113 0.14896 0.50470 0.19170 0.50572 0.19989 0.50726 0.21134 0.50636 0.20766 0.50524 0.20263 0.50516 0.20227 0.50535 0.20030 0.50534 0.20094 0.50836 0.21150 0.51521 0.25696 0.50965 0.22209 0.50988 0.22346 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 Cl P O O O O O O O O N 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 -0.018954 1.352614 -0.490496 -0.485100 -0.581311 -0.227225 -0.205814 -0.204531 -0.205624 -0.204708 -0.796943 0.024006 0.024136 0.352280 0.346585 0.257048 0.295323 -0.297782 -0.298045 -0.335613 -0.323361 0.384756 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AuxInfo=1/0/N:28,29,30,31,24,26,25,27,18,20,19,21,17,32,22,23,14,15,16,1,11,12,13,6,7,9,8,10,5,3,4,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(22,23)(25,26,27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1,28.1,29.1,32.4/rA:45ClP4OOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s2;s7s9;s8s10;s3;s4;s6s11;s16;s14;s15;s14;s15;s12;s13;s18s22;s19s23;s20s22;s21s23;s17;s17;s28;s29;s1s30s31;s11;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145833 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H13ClN3O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.64536099999975 0 1 AuxInfo=1/0/N:28,29,30,31,24,26,25,27,18,20,19,21,17,32,22,23,14,15,16,1,11,12,13,6,7,9,8,10,5,3,4,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(22,23)(25,26,27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1,28.1,29.1,32.4/rA:45ClP4OOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s2;s7s9;s8s10;s3;s4;s6s11;s16;s14;s15;s14;s15;s12;s13;s18s22;s19s23;s20s22;s21s23;s17;s17;s28;s29;s1s30s31;s11;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27744.inp" -scrdir="/scratch/" chk=000145833-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 000145833 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 35 31 16 16 16 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 1 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000026 0.074022 0.025838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.325964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3290.6135475077 362 844 362 122 122 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.64536099999975 AuxInfo=1/0/N:28,29,30,31,24,26,25,27,18,20,19,21,17,32,22,23,14,15,16,1,11,12,13,6,7,9,8,10,5,3,4,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(22,23)(25,26,27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1,28.1,29.1,32.4/rA:45ClP4OOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s2;s7s9;s8s10;s3;s4;s6s11;s16;s14;s15;s14;s15;s12;s13;s18s22;s19s23;s20s22;s21s23;s17;s17;s28;s29;s1s30s31;s11;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.656577 0.000000 9.233318 1.728645 0.000000 9.386252 1.725590 2.504691 0.000000 9.333534 1.587659 2.855904 2.848338 0.000000 6.854625 3.127548 3.266663 3.124443 4.620694 0.000000 11.483891 7.363076 6.399989 8.786839 7.251210 8.641315 0.000000 11.386885 7.350708 8.800715 6.394882 7.391424 7.919645 14.579775 0.000000 11.265469 7.670677 6.363443 8.864406 8.019303 8.208356 2.282246 15.016253 0.000000 11.101301 7.618941 8.812263 6.365274 8.115159 7.366214 14.975694 2.282001 15.066937 0.000000 6.904506 1.756113 2.812781 2.836719 2.717000 2.333005 7.678728 7.476259 7.872237 7.618410 0.000000 10.977257 6.836100 5.673891 8.146978 6.995274 7.785551 1.291702 14.167122 1.291552 14.378652 7.124932 0.000000 10.865846 6.804054 8.128464 5.672525 7.110943 7.013561 14.147097 1.291428 14.400779 1.291334 6.899918 13.632293 0.000000 9.348752 2.763934 1.419033 3.894836 3.441447 4.139240 4.995494 10.077527 4.995928 10.176055 3.499856 4.258550 9.460926 0.000000 9.418234 2.747233 3.887635 1.420440 3.505827 3.678519 10.065555 4.992445 10.218624 4.991964 3.397591 9.475386 4.255266 5.248354 0.000000 6.121889 2.836049 3.384490 3.379298 4.077969 1.260558 8.257260 7.830467 8.087761 7.582445 1.418469 7.539695 7.081751 4.070647 3.848218 0.000000 4.625446 4.157607 4.738230 4.819458 5.153212 2.430895 8.727778 8.434475 8.551652 8.183522 2.469525 8.062127 7.745583 5.171080 5.096151 1.498355 0.000000 9.742400 3.245972 2.491540 4.663869 3.248136 5.223293 4.180497 10.471154 4.810265 10.854623 4.000822 3.783390 10.011124 1.416081 5.914150 4.876167 5.816876 0.000000 9.812383 3.271342 4.720213 2.480245 3.383574 4.797407 10.486022 4.179547 10.920381 4.808688 3.916164 10.052516 3.782313 5.959426 1.415178 4.663207 5.738583 6.333871 0.000000 9.429835 3.937138 2.387477 4.820443 4.819996 4.383561 4.805297 11.116176 4.178034 10.986638 4.371082 3.779201 10.392178 1.413495 6.190418 4.535430 5.498627 2.475195 7.083276 0.000000 9.422902 3.874123 4.741615 2.397264 4.856396 3.701536 11.070370 4.806468 10.991297 4.178063 4.185513 10.368813 3.780287 6.135218 1.412277 4.173793 5.305107 6.996056 2.476236 6.856943 0.000000 10.243810 5.387031 4.192226 6.666337 5.649738 6.433042 2.378967 12.732052 2.378452 12.912541 5.767696 1.482033 12.174396 2.776524 8.000861 6.224023 6.899530 2.432573 8.610362 2.427026 8.893073 0.000000 10.185643 5.355524 6.648382 4.189751 5.754730 5.714610 12.711877 2.379611 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8.573858 8.120310 8.758756 6.826659 5.036676 9.036364 2.553901 8.439475 4.334910 11.395058 0.000000 10.060173 6.003700 6.902099 4.581725 6.880762 5.310796 13.216302 3.973346 13.064912 2.426520 6.045207 12.491119 2.691245 8.285417 3.433234 5.802781 6.606218 9.165393 3.941773 8.923369 2.187455 11.023292 2.171321 10.524579 3.452859 10.315492 1.092785 6.563558 7.723242 7.617411 8.646897 8.576943 6.577505 8.915001 5.036402 8.442686 2.559718 11.297634 4.335511 10.951573 0.000000 4.967100 5.382816 5.719760 5.403830 6.673681 2.528712 10.272234 8.534772 9.702236 7.706603 4.020766 9.421754 7.612399 6.375258 5.496143 2.652203 2.168715 7.339160 6.418673 6.419622 5.133151 8.242520 6.646852 8.222154 6.943737 7.421275 5.787370 1.094402 3.435447 2.179402 3.926308 3.425737 4.492562 7.598916 6.963877 5.923400 4.699612 9.074043 7.811052 7.763249 5.927339 0.000000 4.938909 4.231695 4.962870 5.505295 4.597552 4.058622 7.596335 9.119208 7.920942 9.384634 2.670369 7.220351 8.695046 4.987734 5.906100 2.839183 2.200272 5.081811 6.164181 5.564870 6.560275 6.210658 7.570645 5.718947 7.023430 6.161386 7.382049 3.455033 1.096176 3.929473 2.154232 3.410632 2.088901 5.064853 6.004836 5.860892 6.665041 6.159373 7.510491 6.860100 8.084669 4.353825 0.000000 2.918916 7.484275 7.912941 7.754145 8.554683 4.933833 11.480999 10.002846 10.925592 9.238403 5.866723 10.720227 9.215690 8.332602 7.739939 4.669748 3.452589 9.105716 8.439434 8.303485 7.407170 9.748284 8.492097 9.785727 8.792885 9.054015 7.819769 2.180770 3.927705 1.093361 3.452079 2.178820 5.983145 9.367198 8.918657 7.917355 7.096590 10.519635 9.504128 9.292236 7.866045 2.526233 5.022582 0.000000 2.913898 6.669971 7.352173 7.789918 7.021246 5.839866 9.150148 10.475660 9.366343 10.649404 5.006638 8.832095 10.097789 7.296705 8.001095 4.751001 3.452879 7.379634 8.212108 7.636611 8.425682 8.082753 9.200547 7.777782 8.821961 8.032609 9.031549 3.925286 2.182218 3.451992 1.093313 2.177790 4.438964 7.430019 8.155951 7.845616 8.494248 8.117917 9.225336 8.533988 9.566737 5.019416 2.484648 4.348749 0.000000 C19H13ClN3O8P 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 0 464.64536099999975 AuxInfo=1/0/N:28,29,30,31,24,26,25,27,18,20,19,21,17,32,22,23,14,15,16,1,11,12,13,6,7,9,8,10,5,3,4,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(22,23)(25,26,27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1,28.1,29.1,32.4/rA:45ClP4OOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s2;s7s9;s8s10;s3;s4;s6s11;s16;s14;s15;s14;s15;s12;s13;s18s22;s19s23;s20s22;s21s23;s17;s17;s28;s29;s1s30s31;s11;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1135550 0.0636386 0.0441997 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= 25651 NPrTT= 132037 LenC2= 18670 LenP2D= 54910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.50D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 325 325 326 326 326 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2296.03129837876 -2294.97031914977 1.060979228997 -2296.21972529946 -1.249406149695 -2296.54026756181 -0.320542262342 -2296.94577372954 -0.405506167732 -2296.97834317173 -0.032569442188 -2297.00403249954 -0.025689327815 -2297.02487983639 -0.020847336850 -2297.02890826284 -0.004028426453 -2297.02957828437 -0.000670021525 -2297.02961266547 -0.000034381099 -2297.02961470543 -0.000002039964 -2297.02950232663 0.000112378797 -2297.02950231702 0.000000009616 -2297.02947714359 0.000025173427 -2297.02950750059 -0.000030357001 -2297.02951457892 -0.000007078326 -2297.02951473450 -0.000000155585 -2297.02951473994 -0.000000005439 -2297.02951474032 -0.000000000372 -2297.02951474042 -0.000000000104 -2297.02951474056 -0.000000000139 -2297.02951474046 0.000000000096 -2297.02951474 23 2.287961769257e+03 -1.197969500843e+04 4.104090176926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416704 IEndB= 416704 NGot= 939524096 MDV= 939255439 LenX= 939255439 LenY= 939123954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 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= 590000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 9.69D+02 1.69D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 8.27D+02 3.54D+00. 135 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 2.22D+00 1.95D-01. 135 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 3.02D-03 3.99D-03. 130 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 6.60D-07 5.24D-05. 42 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 5.92D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 1.07D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 715 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.224 1.421 273.682 15.854 20.368 255.922 687.109 5.462 463.130 53.293 81.626 737.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8391.200S 2017-07-21T13:37:28.000+02:00 -100.73449 -76.57296 -18.85263 -18.85071 -18.81055 -18.81051 -18.80958 -18.80950 -18.79711 -18.79012 -14.22181 -14.22091 -14.08875 -10.06209 -10.02219 -10.02077 -10.00761 -9.99173 -9.99060 -9.96980 -9.96657 -9.96043 -9.95908 -9.95849 -9.95806 -9.95787 -9.95772 -9.95714 -9.95513 -9.95371 -9.95326 -9.95297 -9.21347 -7.03932 -7.02561 -7.02492 -6.54106 -4.75804 -4.75731 -4.75634 -1.11996 -1.11892 -1.04027 -1.00567 -1.00298 -0.96471 -0.96364 -0.94150 -0.88338 -0.84829 -0.83663 -0.83440 -0.80167 -0.76321 -0.75392 -0.73118 -0.73023 -0.72990 -0.72463 -0.68752 -0.65466 -0.63984 -0.61344 -0.60800 -0.60529 -0.59956 -0.57780 -0.56301 -0.55761 -0.54325 -0.52916 -0.52205 -0.50349 -0.50209 -0.47969 -0.47937 -0.47851 -0.47551 -0.47052 -0.46196 -0.44700 -0.44510 -0.44069 -0.43961 -0.43937 -0.43729 -0.42761 -0.42728 -0.42514 -0.42357 -0.41906 -0.41305 -0.40378 -0.40028 -0.39318 -0.38381 -0.37173 -0.36853 -0.36314 -0.35832 -0.35712 -0.35254 -0.33706 -0.33294 -0.32397 -0.30128 -0.29827 -0.29384 -0.28680 -0.28157 -0.28077 -0.27887 -0.27340 -0.27267 -0.26770 -0.26700 -0.26612 -0.26068 -0.25762 -0.25464 -0.24851 -0.24763 -0.15018 -0.14784 -0.12590 -0.10417 -0.08882 -0.08580 -0.08384 -0.06228 -0.06082 -0.05120 -0.04294 -0.01613 -0.00821 0.00879 0.03692 0.04317 0.04696 0.05911 0.06009 0.06166 0.07120 0.07997 0.08132 0.09819 0.10894 0.11321 0.11496 0.12137 0.12331 0.12488 0.12708 0.12908 0.13539 0.13909 0.14151 0.14564 0.14843 0.15617 0.16842 0.17518 0.17554 0.19190 0.19638 0.19737 0.20105 0.20593 0.20708 0.21852 0.22365 0.23572 0.23743 0.24120 0.25493 0.26143 0.26812 0.27039 0.27823 0.28168 0.28718 0.29256 0.29493 0.30032 0.30085 0.30650 0.30755 0.30937 0.30983 0.31197 0.31576 0.32125 0.32451 0.33428 0.33504 0.33941 0.34219 0.34670 0.35282 0.35330 0.35850 0.35941 0.36353 0.36580 0.36900 0.37206 0.37512 0.37866 0.38056 0.38150 0.38456 0.39035 0.39851 0.40915 0.41292 0.42429 0.42602 0.43173 0.43720 0.44133 0.45047 0.45271 0.46082 0.47909 0.48128 0.48570 0.49713 0.50800 0.51026 0.51638 0.52503 0.52704 0.52953 0.54516 0.55718 0.56067 0.56726 0.57013 0.57405 0.57999 0.58413 0.58683 0.59353 0.59614 0.59827 0.61405 0.61509 0.62603 0.63523 0.64828 0.65355 0.65841 0.66386 0.66549 0.67139 0.67443 0.68032 0.69251 0.69851 0.71591 0.72128 0.72684 0.72841 0.75150 0.75264 0.76932 0.78733 0.80234 0.80806 0.81077 0.82047 0.83788 0.84463 0.85127 0.86655 0.87119 0.87499 0.87806 0.88176 0.89145 0.90659 0.90952 0.91196 0.92437 0.92681 0.93413 0.94656 0.97388 1.00162 1.00950 1.01284 1.02100 1.02418 1.02861 1.05592 1.06367 1.06920 1.12732 1.13916 1.14625 1.17419 1.17713 1.19539 1.20397 1.23995 1.29344 1.31707 1.32541 1.34982 1.35610 1.36923 1.41222 1.42000 1.42844 1.52936 1.53114 1.55438 1.65666 1.68750 1.73390 1.73457 1.74990 4.60651 4.71359 4.74017 5.84423 5.87623 5.87836 6.26474 8.77800 22.21244 22.21849 22.22403 22.43364 22.47580 22.48198 22.52105 22.52812 22.52984 22.53161 22.57330 22.57415 22.61552 22.65006 22.66016 22.66056 22.72357 22.72435 22.72831 31.33196 31.33291 31.44674 41.43467 41.43616 41.46374 41.48030 41.50136 41.53417 41.54489 41.54560 166.63463 217.67985 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 Cl P O O O O O O O O N 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 -0.018960 1.352716 -0.490439 -0.485108 -0.581337 -0.227273 -0.205810 -0.204529 -0.205623 -0.204710 -0.796919 0.023990 0.024111 0.352125 0.346572 0.257045 0.295334 -0.297761 -0.297933 -0.335589 -0.323418 0.384812 0.386309 -0.337219 -0.333072 -0.328108 -0.331076 -0.329787 -0.327278 -0.199124 -0.211702 -0.101157 0.369880 0.303598 0.294345 0.281418 0.285995 0.292153 0.292590 0.294363 0.293724 0.280117 0.227821 0.268253 0.266660 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 30 31 32 Cl P O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.018960 1.352716 -0.490439 -0.485108 -0.581337 -0.227273 -0.205810 -0.204529 -0.205623 -0.204710 -0.427039 0.023990 0.024111 0.352125 0.346572 0.257045 0.295334 0.005837 -0.003588 -0.054171 -0.037423 0.384812 0.386309 -0.045065 -0.040481 -0.033744 -0.037352 -0.049669 -0.099457 0.069128 0.054957 -0.101157 0.00000 8.20728109e-02 1.27219115e+00 -7.13804447e-02 4.12223644e+02 1.42103779e+00 2.73681753e+02 1.58538667e+01 2.03681877e+01 2.55922115e+02 -6.9820 -4.6781 -1.4348 -0.0016 -0.0014 0.0007 1.3380 7.6443 11.5036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6856 7.5970 11.4054 17.3544 20.6612 26.0680 37.9076 61.0971 67.5636 69.2596 71.4517 83.7878 92.2183 97.3220 128.6462 131.2793 164.2967 188.4866 194.5758 209.3770 224.5715 245.7069 267.2453 278.6713 297.9782 303.2908 315.6281 332.4287 344.3323 366.1702 404.6872 406.4472 414.9487 416.3451 435.7076 451.0491 475.8764 490.2708 501.5456 506.6674 511.5539 516.1600 548.3080 577.8929 590.4627 622.0974 622.9535 624.1888 661.7526 663.4921 665.2372 677.0277 697.9684 699.1036 732.3608 733.1620 744.2140 771.4368 785.4246 800.6335 824.7321 833.0049 836.7962 839.2205 841.7559 851.2706 856.3898 868.0793 870.8736 955.0936 984.7258 986.6778 987.3131 992.3566 994.6105 998.2239 1001.0621 1002.1649 1038.7924 1060.7737 1076.6322 1090.8223 1092.0981 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