Gaussian 09 GINC-KIMIK2035 CBGUSER 000188528 EM64L-G09RevD.01 25-Oct-2017 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 279.61109999999985 0 1 AuxInfo=1/0/N:12,13,14,17,20,8,16,9,6,7,11,19,10,15,18,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s6;s3s8;s10;s6;s6;s7;s2;s11;s11;s4s5s7;s1s15s16;s15s17;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14606.inp" -scrdir="/scratch/" chk=000188528.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 000188528 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 20 19 9 15 10 18 39 18 9 12 13 21 8 14 18 22 10 23 24 25 26 11 16 17 27 28 29 30 31 32 33 34 35 19 20 19 36 20 37 38 1.7115 1.4696 1.358 1.2153 1.3764 0.994 1.2079 1.5401 1.5296 1.5303 1.1232 1.5359 1.5278 1.519 1.1259 1.5152 1.1119 1.1127 1.1019 1.1008 1.4884 1.407 1.4067 1.0958 1.0948 1.0989 1.0975 1.0957 1.0957 1.0976 1.1023 1.096 1.4198 1.4032 1.3877 1.093 1.3942 1.0974 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 9 9 9 12 12 13 8 8 8 14 14 18 7 7 7 10 10 23 2 2 2 6 6 25 3 3 8 10 10 16 6 6 6 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 2 2 19 11 11 19 11 11 20 4 4 5 1 1 15 15 15 17 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 39 12 13 21 13 21 21 14 18 22 18 22 22 10 23 24 23 24 24 6 25 26 25 26 26 8 11 11 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 20 20 19 36 36 20 37 37 5 7 7 15 16 16 17 38 38 118.4891 112.9507 110.7802 109.433 107.4339 111.57 108.361 109.1542 112.6099 108.6104 109.1979 108.437 108.6579 109.2809 112.3017 110.1687 109.6228 109.1249 110.2316 105.1462 102.321 108.0202 108.8353 112.9243 113.329 110.8732 121.7054 120.8781 117.4141 123.1389 117.4177 119.4433 111.2894 112.3546 110.6975 107.3474 107.267 107.6538 110.7403 111.9645 112.1026 107.0031 106.8753 107.8793 111.5642 109.8711 112.598 106.8982 107.9859 107.6847 113.7246 126.2992 119.9761 119.7616 121.0573 119.1811 121.3971 118.7239 119.879 119.6067 109.6564 130.7369 119.1187 120.4041 120.4772 118.9446 121.2392 119.8162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 39 39 12 12 12 13 13 13 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 14 14 14 18 18 18 22 22 22 8 8 8 18 18 18 22 22 22 8 8 14 14 22 22 7 7 23 23 24 24 3 3 8 8 10 10 17 17 10 10 16 16 2 2 20 20 2 2 19 19 11 11 36 36 11 11 37 37 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 15 15 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 25 26 19 20 5 7 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 23 24 10 23 24 10 23 24 33 34 35 33 34 35 33 34 35 4 5 4 5 4 5 3 11 3 11 3 11 16 17 16 17 19 36 19 36 20 37 20 37 1 16 1 16 17 38 17 38 1 15 1 15 15 38 15 38 -177.9012 62.7374 -57.7166 179.327 -0.7895 -1.4233 178.6208 79.2269 -164.9133 -37.7788 -157.3477 -41.488 85.6466 -38.9574 76.9024 -155.9631 -174.4535 65.132 -55.2595 63.361 -57.0536 -177.4451 -56.8346 -177.2492 62.3593 -179.4083 61.259 -60.146 -56.4507 -175.7833 62.8117 63.2776 -56.055 -177.46 70.7918 -167.3441 -52.1003 -169.0934 -47.2294 68.0145 -50.0032 71.8608 -172.8953 -179.9198 -61.5492 58.4709 59.8654 178.236 -61.7439 -58.816 59.5546 179.5747 143.8294 -36.1201 -93.4955 86.555 24.7913 -155.1582 3.792 -176.7766 -118.6647 60.7667 126.3406 -54.228 -178.1691 1.7842 2.3945 -177.6521 -179.9701 0.1254 0.0774 -179.8271 179.9264 -0.0551 -0.1184 179.9 -0.2013 179.8261 179.9072 -0.0654 -179.8509 0.1308 0.0259 -179.9924 -179.9594 0.0128 -0.0531 179.9191 0.0659 -179.916 -179.9527 0.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 10481 LenP2D= 32596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00260 0.00307 0.00345 0.00372 0.00400 0.00569 0.00776 0.00901 0.01664 0.01926 0.02001 0.02010 0.02035 0.02057 0.02086 0.02120 0.02123 0.02148 0.02258 0.03158 0.03374 0.03559 0.04075 0.04128 0.04574 0.04927 0.05161 0.05256 0.05337 0.05412 0.05518 0.05560 0.05591 0.05601 0.05626 0.05754 0.05968 0.09341 0.11000 0.12944 0.13473 0.14667 0.15010 0.15541 0.15986 0.16000 0.16000 0.16001 0.16002 0.16009 0.16018 0.16023 0.16064 0.16077 0.16344 0.16488 0.17365 0.18558 0.20774 0.22454 0.22572 0.23152 0.23798 0.24727 0.24849 0.25001 0.25027 0.25770 0.26210 0.26592 0.27513 0.28747 0.28763 0.29437 0.29507 0.30057 0.30763 0.31025 0.31137 0.31530 0.32125 0.32335 0.32490 0.33510 0.33588 0.33624 0.33836 0.33918 0.33953 0.33977 0.34128 0.34151 0.34168 0.34183 0.34267 0.34494 0.34589 0.35461 0.36644 0.40628 0.42022 0.44172 0.44874 0.45599 0.47748 0.48716 0.49352 0.54262 0.88564 0.99555 RFO step: Lambda=-1.30319575D-07. 1 2 0.00084445 0.00000081 0.00000058 0.00000016 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 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 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 3.43124 2.80080 2.61469 2.39979 2.65117 1.88159 2.36821 2.90162 2.91967 2.92427 2.09406 2.91216 2.93275 2.87594 2.09732 2.89440 2.09571 2.09264 2.09589 2.09814 2.82609 2.69034 2.68283 2.08819 2.09303 2.08478 2.08691 2.09064 2.09219 2.08168 2.08407 2.08943 2.69075 2.68858 2.64372 2.06629 2.65362 2.06867 2.06611 2.07215 1.90007 1.94230 1.90455 1.87229 1.94969 1.89491 1.89796 1.96274 1.92354 1.88727 1.95622 1.86443 1.86469 1.96551 1.91780 1.91952 1.89840 1.91811 1.84022 1.87336 1.90272 1.90655 1.93968 1.93341 1.90741 2.10985 2.10309 2.07011 2.13744 2.07595 2.06978 1.93067 1.93252 1.93601 1.88121 1.89162 1.89017 1.92413 1.95328 1.93863 1.88131 1.87681 1.88700 1.93578 1.90403 1.93757 1.89590 1.89183 1.89790 2.04266 2.17834 2.06219 2.09626 2.11504 2.07187 2.11515 2.05876 2.10928 2.11477 1.95016 2.21800 2.07832 2.08284 2.12202 2.10097 2.09384 2.08838 -3.11127 1.06926 -1.01397 3.12680 -0.01534 0.00635 -3.11245 1.07404 -3.13008 -1.00608 -3.04969 -0.97063 1.15337 -0.99637 1.08269 -3.07650 -3.09412 1.10468 -0.99442 1.05550 -1.02888 -3.12798 -1.03733 -3.12171 1.06237 3.12145 1.02776 -1.08315 -1.00666 -3.10036 1.07192 1.08438 -1.00932 -3.12023 1.35663 -2.80735 -0.78912 -2.73007 -0.61088 1.40736 -0.69769 1.42151 -2.84344 -3.12362 -1.03603 1.05515 0.98091 3.06851 -1.12350 -1.05583 1.03177 3.12294 -3.06865 0.09738 -0.86849 2.29755 1.16809 -1.94906 0.14532 -3.01401 -1.98487 1.13898 2.29187 -0.86747 3.09964 -0.03649 -0.02428 3.12277 -3.13873 -0.00222 -0.00257 3.13393 3.14017 -0.00033 0.00382 -3.13668 -0.00053 -3.13908 3.14156 0.00301 3.14037 -0.00215 -0.00177 3.13890 -3.13938 -0.00083 0.00718 -3.13747 -0.00164 3.14088 3.13883 -0.00184 -0.00004 -0.00001 -0.00006 -0.00008 -0.00009 -0.00003 0.00006 0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00007 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 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-0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00006 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00016 -0.00024 0.00006 0.00010 0.00008 0.00002 0.00000 -0.00011 0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 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0.00008 0.00030 0.00025 0.00013 0.00035 0.00070 0.00064 0.00064 0.00095 0.00090 0.00089 0.00089 0.00083 0.00083 0.00098 0.00097 0.00098 0.00088 0.00087 0.00088 0.00089 0.00089 0.00089 -0.00028 -0.00017 -0.00028 -0.00013 -0.00002 -0.00014 -0.00029 -0.00018 -0.00030 -0.00010 -0.00013 -0.00007 0.00003 0.00000 0.00005 -0.00021 -0.00024 -0.00019 0.00045 0.00065 0.00050 0.00071 0.00074 0.00094 -0.00022 -0.00026 -0.00017 -0.00021 -0.00024 -0.00028 -0.00005 -0.00001 -0.00001 0.00004 0.00008 -0.00013 0.00003 -0.00017 -0.00002 0.00007 0.00002 0.00011 0.00024 0.00012 0.00017 0.00005 -0.00007 -0.00019 0.00000 -0.00013 -0.00019 -0.00007 0.00001 0.00013 -0.00004 0.00009 -0.00013 -0.00001 -0.00020 0.00000 -0.00009 -0.00011 -0.00020 -0.00006 0.00004 0.00006 -0.00008 0.00008 -0.00002 0.00024 -0.00016 0.00008 -0.00004 0.00007 -0.00005 -0.00001 -0.00005 0.00001 0.00006 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00006 0.00001 0.00004 0.00017 -0.00006 0.00002 0.00002 0.00003 0.00001 0.00003 -0.00022 0.00011 0.00005 -0.00018 0.00011 -0.00003 -0.00003 0.00008 0.00007 -0.00032 0.00000 -0.00001 0.00012 0.00017 0.00008 -0.00010 -0.00002 0.00004 0.00007 -0.00007 -0.00001 -0.00011 -0.00011 0.00002 0.00004 0.00016 0.00015 0.00002 -0.00017 0.00001 0.00000 0.00000 -0.00002 0.00008 0.00002 0.00003 -0.00005 -0.00006 0.00011 -0.00002 -0.00009 -0.00005 -0.00001 0.00006 0.00003 0.00022 0.00007 -0.00018 -0.00005 -0.00011 0.00009 -0.00017 0.00008 0.00001 -0.00006 0.00005 0.00007 -0.00003 -0.00004 0.00015 0.00003 -0.00018 0.00009 -0.00002 -0.00007 -0.00008 0.00003 0.00005 0.00026 0.00031 0.00024 -0.00045 -0.00037 0.00026 0.00034 0.00052 0.00039 0.00063 0.00039 0.00026 0.00051 0.00046 0.00032 0.00057 0.00063 0.00055 0.00056 0.00084 0.00076 0.00078 0.00078 0.00070 0.00071 0.00074 0.00075 0.00075 0.00066 0.00067 0.00067 0.00066 0.00066 0.00067 -0.00063 -0.00059 -0.00075 -0.00084 -0.00081 -0.00096 -0.00081 -0.00078 -0.00094 -0.00014 -0.00020 -0.00015 0.00024 0.00018 0.00023 -0.00003 -0.00009 -0.00004 -0.00192 -0.00184 -0.00208 -0.00201 -0.00184 -0.00177 -0.00027 -0.00029 -0.00023 -0.00025 -0.00020 -0.00022 0.00000 0.00005 0.00002 0.00007 0.00010 -0.00008 0.00005 -0.00013 -0.00004 0.00005 0.00001 0.00010 0.00022 0.00011 0.00014 0.00004 -0.00006 -0.00019 0.00003 -0.00011 -0.00018 -0.00008 -0.00001 0.00010 -0.00005 0.00009 -0.00014 0.00000 3.43104 2.80081 2.61459 2.39968 2.65097 1.88153 2.36825 2.90168 2.91959 2.92435 2.09404 2.91240 2.93260 2.87602 2.09728 2.89447 2.09566 2.09262 2.09584 2.09815 2.82615 2.69033 2.68285 2.08820 2.09305 2.08481 2.08693 2.09064 2.09221 2.08173 2.08407 2.08947 2.69092 2.68852 2.64374 2.06631 2.65364 2.06869 2.06614 2.07193 1.90019 1.94235 1.90438 1.87241 1.94966 1.89488 1.89804 1.96281 1.92322 1.88727 1.95620 1.86454 1.86486 1.96558 1.91770 1.91950 1.89845 1.91818 1.84014 1.87335 1.90261 1.90644 1.93970 1.93345 1.90758 2.11000 2.10311 2.06994 2.13744 2.07595 2.06978 1.93064 1.93260 1.93603 1.88124 1.89157 1.89010 1.92424 1.95325 1.93854 1.88126 1.87680 1.88706 1.93581 1.90425 1.93764 1.89573 1.89178 1.89779 2.04275 2.17817 2.06227 2.09627 2.11498 2.07192 2.11521 2.05873 2.10924 2.11492 1.95019 2.21782 2.07842 2.08281 2.12195 2.10088 2.09387 2.08843 -3.11101 1.06957 -1.01373 3.12634 -0.01571 0.00661 -3.11212 1.07456 -3.12969 -1.00545 -3.04930 -0.97037 1.15387 -0.99591 1.08302 -3.07592 -3.09349 1.10524 -0.99385 1.05635 -1.02811 -3.12721 -1.03655 -3.12101 1.06309 3.12220 1.02850 -1.08241 -1.00600 -3.09969 1.07259 1.08504 -1.00865 -3.11956 1.35601 -2.80795 -0.78987 -2.73091 -0.61168 1.40639 -0.69850 1.42074 -2.84438 -3.12377 -1.03623 1.05500 0.98115 3.06869 -1.12327 -1.05586 1.03168 3.12290 -3.07057 0.09554 -0.87057 2.29554 1.16625 -1.95082 0.14505 -3.01430 -1.98510 1.13873 2.29167 -0.86768 3.09964 -0.03644 -0.02427 3.12283 -3.13863 -0.00230 -0.00252 3.13380 3.14013 -0.00028 0.00383 -3.13658 -0.00031 -3.13897 -3.14148 0.00305 3.14031 -0.00234 -0.00174 3.13879 -3.13956 -0.00091 0.00717 -3.13737 -0.00169 3.14096 3.13869 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.006125 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760263e-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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 20 19 9 15 10 18 39 18 9 12 13 21 8 14 18 22 10 23 24 25 26 11 16 17 27 28 29 30 31 32 33 34 35 19 20 19 36 20 37 38 1.8157 1.4821 1.3836 1.2699 1.4029 0.9957 1.2532 1.5355 1.545 1.5475 1.1081 1.541 1.5519 1.5219 1.1099 1.5316 1.109 1.1074 1.1091 1.1103 1.4955 1.4237 1.4197 1.105 1.1076 1.1032 1.1043 1.1063 1.1071 1.1016 1.1028 1.1057 1.4239 1.4227 1.399 1.0934 1.4042 1.0947 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 18 9 9 9 12 12 13 8 8 8 14 14 18 7 7 7 10 10 23 2 2 2 6 6 25 3 3 8 10 10 16 6 6 6 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 2 2 19 11 11 19 11 11 20 4 4 5 1 1 15 15 15 17 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 39 12 13 21 13 21 21 14 18 22 18 22 22 10 23 24 23 24 24 6 25 26 25 26 26 8 11 11 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 20 20 19 36 36 20 37 37 5 7 7 15 16 16 17 38 38 118.7254 108.8661 111.2857 109.123 107.2746 111.7088 108.5706 108.745 112.4567 110.2108 108.1325 112.083 106.8239 106.8387 112.6151 109.8819 109.9805 108.7706 109.8997 105.4366 107.3357 109.018 109.2372 111.1356 110.7765 109.2867 120.8856 120.4982 118.6083 122.4661 118.9433 118.5899 110.6191 110.7252 110.9252 107.7854 108.3818 108.2986 110.2443 111.9144 111.0752 107.791 107.5332 108.1169 110.912 109.093 111.0146 108.6272 108.3936 108.7419 117.0358 124.8096 118.1546 120.1069 121.1829 118.7095 121.189 117.9581 120.8529 121.1673 111.7359 127.082 119.0792 119.3379 121.5826 120.3765 119.968 119.6555 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 9 9 39 39 12 12 12 13 13 13 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 14 14 14 18 18 18 22 22 22 8 8 8 18 18 18 22 22 22 8 8 14 14 22 22 7 7 23 23 24 24 3 3 8 8 10 10 17 17 10 10 16 16 2 2 20 20 2 2 19 19 11 11 36 36 11 11 37 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 9 9 9 15 15 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 25 26 19 20 5 7 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 23 24 10 23 24 10 23 24 33 34 35 33 34 35 33 34 35 4 5 4 5 4 5 3 11 3 11 3 11 16 17 16 17 19 36 19 36 20 37 20 37 1 16 1 16 17 38 17 38 1 15 1 15 15 38 15 -178.2625 61.2643 -58.0964 179.1523 -0.8787 0.3639 -178.3305 61.5382 -179.3403 -57.6442 -174.7346 -55.6131 66.083 -57.0878 62.0337 -176.2702 -177.28 63.2938 -56.976 60.4758 -58.9504 -179.2202 -59.4346 -178.8608 60.8694 178.8462 58.8862 -62.0601 -57.6774 -177.6373 61.4164 62.1304 -57.8296 -178.7758 77.7294 -160.8496 -45.2133 -156.4216 -35.0006 80.6357 -39.9744 81.4466 -162.9171 -178.9704 -59.3599 60.4556 56.202 175.8125 -64.372 -60.4945 59.1159 178.9315 -175.8207 5.5796 -49.7607 131.6397 66.9269 -111.6727 8.3263 -172.69 -113.7249 65.2587 131.3142 -49.7021 177.5965 -2.0909 -1.3913 178.9213 -179.8359 -0.1272 -0.1474 179.5612 179.9185 -0.0189 0.2188 -179.7185 -0.0305 -179.8562 -180.0017 0.1726 179.93 -0.1232 -0.1012 179.8456 -179.8731 -0.0478 0.4111 -179.7636 -0.0941 179.959 179.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.61109999999985 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7.177750 8.941901 4.914455 2.314861 0.000000 4.969655 2.431165 8.634813 12.783784 11.366696 0.000000 7.033308 8.088293 2.801828 2.421928 2.487283 10.467233 0.000000 5.511493 6.616582 2.440396 3.764767 2.847544 9.020603 1.541048 0.000000 4.427592 1.482121 7.144980 11.458491 10.168499 1.535470 9.105446 7.704632 0.000000 5.338022 5.735508 1.269914 4.950850 4.291474 8.045989 2.556574 1.531650 6.629035 0.000000 4.115552 4.240073 2.403517 6.308155 5.295658 6.563553 3.939527 2.603081 5.171932 1.495501 0.000000 4.876807 2.928158 9.135775 13.023401 11.599301 1.545021 10.738676 9.287562 2.543062 8.445862 6.973267 0.000000 6.495240 3.798597 9.542004 13.965360 12.654754 1.547459 11.606705 10.214937 2.511790 9.109952 7.669867 2.559380 0.000000 7.673179 8.604053 3.295748 2.869693 3.628137 10.918898 1.551947 2.571089 9.553953 3.257007 4.558258 11.045570 12.023661 0.000000 2.799543 1.383632 5.095280 9.049764 7.716355 3.736299 6.735522 5.287051 2.466235 4.353826 2.858916 4.204297 4.965819 7.269551 0.000000 2.782673 3.692673 3.701480 6.719315 5.292462 6.122231 4.520488 2.996707 4.929219 2.559131 1.423668 6.370392 7.420252 5.200969 2.463974 0.000000 4.620771 3.748705 2.831246 7.461275 6.625629 5.813440 5.063222 3.898049 4.314877 2.511376 1.419690 6.391694 6.720869 5.539088 2.452876 2.444741 0.000000 7.603195 9.059992 4.219592 1.402938 1.253201 11.479559 1.521880 2.512255 10.188626 3.846216 5.093249 11.724875 12.696321 2.549617 7.756241 5.386834 6.331614 0.000000 1.815735 2.394351 4.848983 8.108476 6.590687 4.814012 5.917376 4.395646 3.757571 3.832142 2.445844 5.039384 6.185482 6.535527 1.423884 1.398994 2.805037 6.764507 0.000000 4.115743 2.487188 4.235286 8.740773 7.709417 4.416528 6.350712 5.063046 2.911164 3.813204 2.460120 5.066786 5.327738 6.816223 1.422736 2.828593 1.404234 7.546371 2.442006 0.000000 4.752477 2.610137 8.909802 12.857565 11.291664 1.108127 10.611306 9.124595 2.143860 8.244936 6.760096 2.169224 2.173636 11.198685 3.937698 6.184522 6.140322 11.515311 4.840149 4.784975 0.000000 7.588023 8.339029 2.428245 2.706489 3.109213 10.661434 1.109852 2.161288 9.238722 2.636981 4.114057 11.072251 11.704327 2.153453 6.962886 4.941779 5.033916 2.127548 6.310419 6.392580 10.810329 0.000000 5.270466 6.608742 3.108803 3.952900 2.456549 9.022292 2.183375 1.109001 7.768642 2.160783 2.907953 9.363354 10.257400 3.503711 5.338708 3.003087 4.233823 2.580731 4.337690 5.274287 8.991267 2.645147 0.000000 5.055742 6.443399 3.213441 4.163049 3.122368 8.849916 2.183424 1.107375 7.619657 2.174133 2.815739 8.935521 10.121080 2.710825 5.185894 2.825244 4.167582 2.935668 4.153768 5.169981 8.980812 3.069787 1.763497 0.000000 4.953726 2.120875 6.994124 11.455241 10.195005 2.194513 9.115597 7.756249 1.109099 6.594138 5.198544 3.514589 2.732092 9.673734 2.764249 5.132775 4.216323 10.201767 4.096774 2.873746 2.508163 9.124349 7.757253 7.827730 0.000000 4.947031 2.124567 6.967025 11.435657 10.328986 2.190862 9.038023 7.714886 1.110286 6.557793 5.164280 2.784165 2.814245 9.318014 2.746182 5.105671 4.181870 10.226205 4.078333 2.844470 3.080547 9.166613 7.934970 7.598964 1.810055 0.000000 5.589534 3.906049 10.215174 14.013618 12.516623 2.193313 11.759861 10.290554 3.504369 9.497462 8.019413 1.105025 2.820273 12.084084 5.228264 7.343635 7.470576 12.698749 5.983297 6.137797 2.509744 12.115172 10.320750 9.911596 4.361665 3.812402 0.000000 5.440848 3.382450 9.103285 13.115780 11.849781 2.196589 10.793298 9.406775 2.830173 8.498638 7.074384 1.107585 2.810820 10.954529 4.471144 6.614147 6.403276 11.869104 5.384031 5.123502 3.097737 11.122161 9.609904 9.029408 3.839932 2.616886 1.787601 0.000000 3.926677 2.566305 8.692300 12.283052 10.786910 2.195834 10.061512 8.589481 2.781017 7.887591 6.430002 1.103216 3.521192 10.381669 3.753137 5.660845 6.056924 10.970102 4.322191 4.830034 2.522773 10.477410 8.637263 8.160062 3.810116 3.098351 1.790820 1.791958 0.000000 7.079526 4.610035 10.589136 14.915600 13.528541 2.190175 12.576631 11.155464 3.478713 10.107223 8.646829 2.792661 1.104344 13.000425 5.872684 8.293148 7.760590 13.624619 6.999339 6.359487 2.526378 12.711502 11.162412 11.015240 3.752157 3.821418 2.600996 3.132462 3.812028 0.000000 6.865729 4.104288 9.458061 13.982038 12.689207 2.212796 11.636353 10.273419 2.772627 9.108653 7.710749 3.531048 1.106318 12.144225 5.139482 7.572684 6.687107 12.724471 6.409799 5.336660 2.524618 11.637809 10.264051 10.296852 2.528015 3.194261 3.827750 3.841318 4.381537 1.786090 0.000000 6.953811 4.163919 9.492695 14.049453 12.887126 2.202846 11.653317 10.321987 2.786227 9.149268 7.754328 2.836261 1.107138 11.940253 5.191864 7.634841 6.713284 12.828871 6.478065 5.362879 3.103831 11.739694 10.480604 10.211439 3.096819 2.633291 3.205389 2.636151 3.841934 1.783818 1.792050 0.000000 8.758219 9.675487 4.034685 2.535717 3.987773 11.978258 2.200551 3.526732 10.592325 4.207031 5.579374 12.123799 13.051615 1.101575 8.330886 6.274805 6.497451 2.787455 7.620361 7.812938 12.265761 2.499412 4.346044 3.752320 10.676480 10.334375 13.168318 12.011390 11.473423 14.042695 13.146063 12.945522 0.000000 7.576234 8.144558 2.740845 3.873097 4.532429 10.371540 2.178189 2.803265 8.969048 2.939399 4.163851 10.520860 11.390312 1.102842 6.812668 5.010453 4.923977 3.490112 6.267876 6.208234 10.737888 2.463428 3.863635 2.977829 9.081738 8.637752 11.585216 10.350824 9.936169 12.392188 11.507660 11.230622 1.790476 0.000000 7.404224 8.586256 4.043551 3.249354 3.705643 10.903954 2.204940 2.842686 9.619643 3.721141 4.803160 10.882530 12.082141 1.105676 7.314425 5.186907 5.879702 2.854531 6.463832 7.039520 11.185215 3.088351 3.741187 2.535497 9.857961 9.381092 11.887078 10.784734 10.148990 13.013043 12.296096 12.002070 1.790152 1.795096 0.000000 2.882221 4.544182 4.071056 6.138774 4.509697 6.961888 4.157001 2.643902 5.877223 2.811604 2.198738 7.096151 8.330573 4.912247 3.441851 1.093435 3.447580 4.770515 2.149985 3.921710 6.941284 4.757857 2.482313 2.269768 6.122502 6.098131 8.009792 7.386280 6.279583 9.148232 8.517487 8.589045 5.970291 4.949402 4.764354 0.000000 5.715204 4.657524 2.471321 7.457573 6.928588 6.516131 5.097183 4.201352 4.983613 2.678544 2.161274 7.169876 7.242816 5.476548 3.450570 3.427694 1.094695 6.466216 3.899501 2.178738 6.912246 4.868244 4.651096 4.635363 4.756783 4.721672 8.256991 7.087088 6.941262 8.321324 7.122214 7.133511 6.323961 4.736306 5.979906 4.344529 0.000000 4.983904 2.765183 4.877215 9.625874 8.706391 4.114604 7.226834 6.025433 2.588538 4.675888 3.445310 4.929399 4.738052 7.626387 2.184856 3.921896 2.164845 8.482071 3.438723 1.093339 4.619772 7.170087 6.271028 6.182598 2.365676 2.339874 5.983398 4.885683 4.934328 5.821407 4.656838 4.659735 8.578729 6.923508 7.907172 5.015045 2.506622 0.000000 9.429791 11.013776 5.949638 0.995693 2.377056 13.436520 3.284243 4.473800 12.151995 5.755823 7.050216 13.665533 14.658463 3.803716 9.717946 7.333887 8.256897 1.965460 8.699646 9.497801 13.449558 3.587829 4.475842 4.810474 12.149259 12.188111 14.627361 13.809768 12.886691 15.584112 14.673218 14.792568 3.463868 4.838965 4.035409 6.657273 8.311393 10.414508 0.000000 0.7810535 0.0988676 0.0906519 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 10416 LenP2D= 32303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.91D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1342.25652003428 -1342.21916940983 0.037350624451 -1342.56815857137 -0.348989161535 -1342.50892555555 0.059233015815 -1342.70537268562 -0.196447130066 -1342.73086102220 -0.025488336577 -1342.73208531747 -0.001224295278 -1342.73247408177 -0.000388764296 -1342.73251107102 -0.000036989249 -1342.73251494175 -0.000003870736 -1342.73218057706 0.000334364694 -1342.73217983809 0.000000738970 -1342.73218102860 -0.000001190514 -1342.73218107684 -0.000000048233 -1342.73218110756 -0.000000030720 -1342.73218110963 -0.000000002069 -1342.73218110983 -0.000000000201 -1342.73218110987 -0.000000000039 -1342.73218110985 0.000000000015 -1342.73218111 19 1.338273117567e+03 -6.373516705425e+03 2.082882548160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26712712e+00 4.97881110e-01 1.55065030e-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 17 8 8 8 8 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 0.014418196 -0.046785084 0.000804012 0.009655415 -0.000309266 -0.001368841 -0.022157241 0.074203305 -0.002341161 -0.021613616 0.020167703 0.013461831 0.017188338 -0.065956511 -0.020791098 0.001350918 0.004050497 0.006163460 0.001848551 0.000513341 0.013281618 -0.003900672 -0.010769649 -0.001948775 0.002968140 -0.016185180 0.004462074 0.021241178 -0.064048020 0.002817601 -0.004132527 0.006069874 -0.000450025 -0.003624619 -0.007017051 -0.003121163 0.006002069 -0.002271184 0.002680333 0.000819292 0.011995309 -0.010296977 -0.008242390 -0.009076255 -0.000675454 -0.006448192 -0.005358021 0.000062290 -0.001062226 0.012129777 -0.000143341 -0.006207545 0.051839948 0.016157694 -0.013113317 0.034585322 -0.000652531 0.000591139 0.003929881 -0.000042535 0.000061624 0.009285816 -0.004622828 0.000280985 -0.011055352 -0.008650415 0.000750725 0.001552235 -0.001306268 -0.000673271 0.001997341 0.002311846 0.002405683 0.003807169 0.002584327 0.003126707 0.004259849 -0.002900115 0.004916706 -0.003666029 0.000965249 0.001928525 0.007385093 -0.003312008 -0.003308099 -0.002195945 -0.001442688 0.004309972 -0.003022681 -0.000372553 -0.001949571 0.002163120 0.006310068 0.000363025 0.006088747 -0.004548729 -0.004651856 0.000575642 0.000594771 0.000410769 0.000120565 0.000961202 0.000832765 -0.006327571 -0.002653617 0.000218162 -0.000629180 0.000093653 -0.001217598 -0.002281912 0.000004497 0.004075349 0.003145001 0.000259810 0.002538508 -0.002910646 -0.002335211 0.074203305 0.014845283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.75328499650 -1342.75376487422 -0.000479877723 -1342.75376814277 -0.000003268546 -1342.75378609715 -0.000017954383 -1342.75377870612 0.000007391026 -1342.75378725585 -0.000008549721 -1342.75378740402 -0.000000148176 -1342.75378748474 -0.000000080718 -1342.75378749483 -0.000000010089 -1342.75378749570 -0.000000000876 -1342.75378749573 -0.000000000025 -1342.75378749570 0.000000000033 -1342.75378750 12 1.337177061969e+03 -6.324634150960e+03 2.059099422688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708244 -18.814331 -18.811785 -18.769196 -18.757688 -10.038388 -9.996390 -9.994643 -9.976572 -9.968358 -9.935156 -9.930001 -9.929927 -9.927368 -9.926702 -9.919723 -9.912314 -9.898175 -9.889478 -9.886269 -9.187074 -7.013161 -6.999101 -6.998430 -1.018380 -0.994348 -0.952304 -0.937103 -0.819230 -0.772417 -0.749521 -0.745889 -0.708544 -0.684213 -0.658182 -0.639716 -0.623948 -0.603980 -0.578284 -0.570800 -0.530373 -0.519738 -0.501801 -0.491374 -0.467887 -0.451716 -0.444830 -0.428706 -0.421753 -0.418266 -0.414504 -0.403496 -0.396124 -0.395764 -0.390454 -0.376344 -0.370145 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105.842386 561.971464 1.337177061969D+03 PT3992.100S 2017-10-25T12:31:50.000+02:00 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 Cl O O O O 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 0.029655 -0.236270 -0.195147 -0.413662 -0.206840 -0.060793 -0.123295 -0.570381 -0.312592 0.129349 0.321025 -0.713945 -0.725002 -0.739800 0.488998 -0.295422 -0.385080 0.129155 -0.445089 -0.353521 0.228958 0.266247 0.252791 0.250742 0.224023 0.216370 0.223210 0.205137 0.244135 0.227614 0.220867 0.210557 0.235481 0.267569 0.219925 0.273450 0.276268 0.262513 0.372799 0.00000 -10.03839 -9.99639 -9.99464 -9.97657 -9.96836 -9.93516 -9.93000 -9.92993 -9.92737 -9.92670 -9.91972 -9.91231 -9.89817 -9.88948 -9.88627 -9.18707 -7.01316 -6.99910 -6.99843 -1.01838 -0.99435 -0.95230 -0.93710 -0.81923 -0.77242 -0.74952 -0.74589 -0.70854 -0.68421 -0.65818 -0.63972 -0.62395 -0.60398 -0.57828 -0.57080 -0.53037 -0.51974 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22401 0.97481 1.00985 1.09132 0.92481 1.80212 1.78294 1.80229 0.22718 0.22893 0.22784 0.91730 0.67060 0.91216 0.92821 0.58717 0.97194 1.13233 0.85933 0.94607 0.90491 0.97197 1.16924 1.29027 0.16788 0.34759 0.45423 1.13253 0.85916 0.97418 0.87215 1.32019 1.07539 0.97026 0.43791 0.23285 0.35877 1.13237 0.85936 0.95434 0.89193 0.99753 1.19276 1.25321 0.22150 0.41702 0.49683 1.13254 0.85916 0.97681 0.85349 1.29914 1.05392 1.02242 0.45566 0.23589 0.34973 1.17433 0.81414 0.72529 0.55467 0.83881 0.87928 0.89646 0.02552 0.08323 0.10411 1.17427 0.81407 0.72332 0.59819 0.84602 0.89655 0.89829 0.03582 0.07025 0.08757 1.17422 0.81411 0.71952 0.69148 0.85957 0.90257 0.93219 0.09105 0.14187 0.23208 1.17446 0.81408 0.74894 0.63274 0.79355 0.81771 0.96173 0.04328 0.10464 0.19410 1.17464 0.81373 0.78897 0.36699 0.92950 0.86112 0.66412 0.03800 0.06536 0.18082 1.17433 0.81386 0.75006 0.47483 0.90366 0.90555 0.80717 -0.08413 -0.30079 0.23479 1.17425 0.81435 0.72497 0.69165 0.92949 0.91206 0.86454 0.23458 0.20361 0.14028 1.17426 0.81434 0.72403 0.69745 0.89089 0.89486 0.91752 0.18572 0.18282 0.21376 1.17424 0.81433 0.72456 0.70474 0.94486 0.92033 0.84261 0.23717 0.21658 0.13111 1.17443 0.81392 0.77705 0.26847 0.78824 0.94101 0.80898 -0.07461 -0.15234 0.17710 1.17436 0.81392 0.75084 0.56240 0.91971 0.93934 0.76047 0.02786 0.12118 0.22423 1.17439 0.81395 0.75246 0.58193 0.91549 0.95909 0.72996 0.07876 0.16745 0.20853 1.17472 0.81386 0.80900 0.26200 0.82127 0.86056 0.72660 0.09001 0.10972 0.18083 1.17441 0.81386 0.73066 0.77323 0.93735 0.76325 0.85660 0.09745 -0.03493 0.25860 1.17431 0.81408 0.74562 0.54408 0.93865 0.90090 0.80163 0.05846 0.08121 0.28027 0.51385 0.26130 0.50226 0.21559 0.50175 0.21810 0.50818 0.25332 0.51452 0.26638 0.51282 0.28084 0.51097 0.27384 0.50971 0.29370 0.50845 0.23859 0.50999 0.26205 0.51083 0.27550 0.50952 0.28428 0.50916 0.24077 0.50909 0.24358 0.51030 0.28359 0.51268 0.21248 0.50875 0.21164 0.51516 0.22509 0.47304 0.14877 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 Cl O O O O 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 -0.027303 -0.243830 -0.233388 -0.416877 -0.238769 -0.095833 -0.144356 -0.558664 -0.285227 0.116755 0.320660 -0.689777 -0.695628 -0.710516 0.477744 -0.294305 -0.382000 0.151424 -0.370471 -0.339212 0.224849 0.282151 0.280158 0.238497 0.219100 0.206341 0.215188 0.196588 0.252956 0.227954 0.213675 0.206203 0.250073 0.247334 0.206116 0.274843 0.279610 0.259751 0.378188 0.00000 1.21413712e+00 5.73529782e-01 -2.32015650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0860 1.4578 -0.5897 3.4636 -99.1846 -136.1121 -126.7044 12.0264 5.3107 1.8307 21.4824 -15.4451 -6.0373 12.0264 5.3107 1.8307 -69.7735 65.7882 -10.9057 9.6206 16.1619 5.8601 -25.5990 21.7566 -11.3223 -4.8412 -10985.4988 -1507.0479 -413.6664 429.2452 -139.6967 123.0821 -6.8122 -116.3684 -15.2556 -2520.3257 -2228.3303 -318.5473 29.4716 -5.8827 41.7448 0 -1342.7537875 5.805E-9 3.394E-5 15.9716646,-11.4830637,-4.4886009,8.9413198,3.9483947,1.3610488 C01 [X(C15H19Cl1O4)] 1.2141371 0.5735298 -0.2320156 @ -0.000021904 0.000035469 0.000007188 -0.000040085 0.000019455 0.000015149 0.000034770 -0.000073383 -0.000011289 0.000070920 -0.000062528 0.000030408 0.000046179 -0.000040406 0.000022809 -0.000025075 -0.000068897 -0.000014353 -0.000075838 0.000079135 -0.000060432 0.000067013 -0.000059011 0.000019484 -0.000010676 0.000062023 0.000013449 -0.000049371 0.000117589 0.000019229 -0.000005464 -0.000023113 -0.000003190 0.000017364 0.000021139 0.000035431 0.000009064 0.000028523 0.000006118 0.000035336 -0.000017521 0.000086381 0.000063347 0.000041895 0.000010737 0.000005128 0.000001841 -0.000009414 0.000004823 -0.000017214 -0.000005524 -0.000141633 0.000045918 -0.000050538 -0.000017170 -0.000086265 -0.000014585 0.000042507 -0.000005296 -0.000003112 0.000007425 -0.000004768 -0.000011924 0.000014088 -0.000004680 0.000000027 -0.000010318 0.000006622 -0.000010712 -0.000007424 -0.000005714 0.000010142 -0.000002399 -0.000023518 -0.000008242 -0.000007875 -0.000009096 -0.000016776 -0.000001849 -0.000009756 0.000005100 -0.000003432 -0.000002585 -0.000012677 -0.000008301 -0.000005474 -0.000009661 0.000010504 0.000001900 0.000003138 0.000004091 -0.000010046 0.000007266 -0.000008424 -0.000003610 -0.000012144 -0.000006321 0.000014857 -0.000007573 -0.000006458 0.000008313 -0.000023889 0.000004295 -0.000000424 -0.000019889 -0.000010177 0.000001005 0.000004260 0.000000148 0.000004359 0.000003596 0.000013050 0.000007760 0.000005496 0.000010141 0.000035503 0.000000518 279.61109999999985 AuxInfo=1/0/N:12,13,14,17,20,8,16,9,6,7,11,19,10,15,18,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s6;s3s8;s10;s6;s6;s7;s2;s11;s11;s4s5s7;s1s15s16;s15s17;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000188528 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61109999999985 0 1 AuxInfo=1/0/N:12,13,14,17,20,8,16,9,6,7,11,19,10,15,18,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s6;s3s8;s10;s6;s6;s7;s2;s11;s11;s4s5s7;s1s15s16;s15s17;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15383.inp" -scrdir="/scratch/" chk=000188528-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 000188528 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000039 0.044867 0.014046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.6038847879 246 568 246 79 79 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 39 39 39 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 0 279.61109999999985 AuxInfo=1/0/N:12,13,14,17,20,8,16,9,6,7,11,19,10,15,18,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s6;s3s8;s10;s6;s6;s7;s2;s11;s11;s4s5s7;s1s15s16;s15s17;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956611 0.000000 6.475323 6.465275 0.000000 8.980415 10.375544 5.060634 0.000000 7.177750 8.941900 4.914456 2.314861 0.000000 4.969655 2.431165 8.634813 12.783784 11.366696 0.000000 7.033308 8.088293 2.801828 2.421927 2.487284 10.467233 0.000000 5.511493 6.616582 2.440396 3.764767 2.847544 9.020603 1.541048 0.000000 4.427591 1.482121 7.144980 11.458490 10.168499 1.535470 9.105445 7.704632 0.000000 5.338022 5.735507 1.269914 4.950849 4.291474 8.045989 2.556574 1.531650 6.629035 0.000000 4.115552 4.240073 2.403517 6.308155 5.295658 6.563553 3.939527 2.603081 5.171932 1.495501 0.000000 4.876807 2.928158 9.135774 13.023401 11.599300 1.545020 10.738676 9.287562 2.543061 8.445862 6.973267 0.000000 6.495240 3.798598 9.542004 13.965360 12.654754 1.547460 11.606706 10.214937 2.511791 9.109952 7.669867 2.559380 0.000000 7.673179 8.604052 3.295748 2.869693 3.628137 10.918897 1.551947 2.571088 9.553952 3.257007 4.558257 11.045570 12.023660 0.000000 2.799543 1.383632 5.095280 9.049763 7.716354 3.736299 6.735521 5.287051 2.466235 4.353825 2.858916 4.204297 4.965820 7.269551 0.000000 2.782673 3.692673 3.701480 6.719315 5.292461 6.122232 4.520488 2.996707 4.929219 2.559131 1.423668 6.370392 7.420252 5.200968 2.463974 0.000000 4.620771 3.748704 2.831246 7.461275 6.625629 5.813440 5.063222 3.898049 4.314877 2.511376 1.419690 6.391694 6.720869 5.539087 2.452875 2.444741 0.000000 7.603195 9.059991 4.219592 1.402938 1.253201 11.479559 1.521880 2.512254 10.188625 3.846216 5.093249 11.724874 12.696321 2.549617 7.756240 5.386833 6.331613 0.000000 1.815735 2.394351 4.848984 8.108476 6.590687 4.814012 5.917377 4.395647 3.757570 3.832142 2.445844 5.039383 6.185482 6.535527 1.423884 1.398995 2.805037 6.764507 0.000000 4.115742 2.487188 4.235286 8.740772 7.709417 4.416528 6.350712 5.063047 2.911164 3.813203 2.460120 5.066785 5.327739 6.816223 1.422736 2.828594 1.404235 7.546370 2.442006 0.000000 4.752477 2.610137 8.909802 12.857564 11.291663 1.108127 10.611306 9.124595 2.143860 8.244935 6.760096 2.169224 2.173636 11.198685 3.937698 6.184522 6.140322 11.515310 4.840149 4.784975 0.000000 7.588023 8.339029 2.428245 2.706489 3.109214 10.661434 1.109852 2.161289 9.238723 2.636981 4.114057 11.072252 11.704328 2.153452 6.962886 4.941780 5.033916 2.127547 6.310420 6.392580 10.810329 0.000000 5.270467 6.608742 3.108804 3.952899 2.456549 9.022292 2.183375 1.109000 7.768641 2.160783 2.907953 9.363354 10.257401 3.503710 5.338708 3.003087 4.233822 2.580730 4.337691 5.274287 8.991267 2.645147 0.000000 5.055743 6.443399 3.213441 4.163048 3.122368 8.849916 2.183425 1.107375 7.619657 2.174134 2.815739 8.935521 10.121080 2.710825 5.185894 2.825244 4.167581 2.935668 4.153769 5.169982 8.980812 3.069787 1.763497 0.000000 4.953726 2.120875 6.994124 11.455241 10.195005 2.194513 9.115598 7.756249 1.109099 6.594138 5.198545 3.514588 2.732092 9.673734 2.764250 5.132775 4.216323 10.201766 4.096775 2.873746 2.508163 9.124349 7.757254 7.827730 0.000000 4.947031 2.124568 6.967024 11.435656 10.328985 2.190862 9.038022 7.714886 1.110286 6.557792 5.164280 2.784166 2.814246 9.318013 2.746182 5.105672 4.181870 10.226204 4.078333 2.844469 3.080547 9.166613 7.934970 7.598963 1.810054 0.000000 5.589534 3.906049 10.215174 14.013618 12.516623 2.193313 11.759861 10.290554 3.504368 9.497463 8.019413 1.105025 2.820273 12.084084 5.228264 7.343636 7.470576 12.698749 5.983297 6.137797 2.509745 12.115173 10.320750 9.911596 4.361665 3.812402 0.000000 5.440847 3.382450 9.103284 13.115780 11.849780 2.196590 10.793298 9.406775 2.830173 8.498638 7.074384 1.107586 2.810820 10.954528 4.471144 6.614147 6.403276 11.869103 5.384030 5.123502 3.097737 11.122161 9.609904 9.029408 3.839932 2.616886 1.787601 0.000000 3.926677 2.566305 8.692300 12.283052 10.786910 2.195834 10.061512 8.589481 2.781016 7.887591 6.430002 1.103216 3.521192 10.381669 3.753137 5.660846 6.056924 10.970102 4.322190 4.830033 2.522773 10.477410 8.637264 8.160062 3.810116 3.098351 1.790820 1.791957 0.000000 7.079526 4.610035 10.589136 14.915599 13.528540 2.190175 12.576631 11.155464 3.478713 10.107223 8.646829 2.792660 1.104344 13.000425 5.872684 8.293149 7.760590 13.624619 6.999339 6.359487 2.526379 12.711502 11.162412 11.015240 3.752157 3.821418 2.600996 3.132462 3.812028 0.000000 6.865728 4.104287 9.458060 13.982038 12.689207 2.212796 11.636353 10.273419 2.772627 9.108653 7.710749 3.531048 1.106317 12.144224 5.139482 7.572684 6.687107 12.724470 6.409799 5.336660 2.524618 11.637809 10.264051 10.296851 2.528015 3.194261 3.827749 3.841318 4.381537 1.786090 0.000000 6.953811 4.163919 9.492695 14.049452 12.887126 2.202847 11.653317 10.321987 2.786228 9.149268 7.754328 2.836262 1.107139 11.940253 5.191864 7.634841 6.713284 12.828871 6.478065 5.362879 3.103832 11.739695 10.480604 10.211439 3.096819 2.633292 3.205388 2.636151 3.841934 1.783819 1.792050 0.000000 8.758219 9.675487 4.034685 2.535716 3.987773 11.978259 2.200551 3.526732 10.592325 4.207032 5.579374 12.123800 13.051616 1.101576 8.330886 6.274805 6.497451 2.787454 7.620362 7.812938 12.265761 2.499412 4.346044 3.752320 10.676481 10.334375 13.168318 12.011390 11.473423 14.042695 13.146063 12.945522 0.000000 7.576234 8.144558 2.740845 3.873096 4.532428 10.371540 2.178188 2.803265 8.969047 2.939399 4.163850 10.520859 11.390312 1.102841 6.812667 5.010453 4.923976 3.490112 6.267876 6.208234 10.737887 2.463428 3.863634 2.977828 9.081737 8.637751 11.585216 10.350824 9.936169 12.392187 11.507659 11.230621 1.790477 0.000000 7.404224 8.586256 4.043551 3.249354 3.705642 10.903954 2.204940 2.842685 9.619642 3.721141 4.803159 10.882529 12.082142 1.105676 7.314425 5.186906 5.879702 2.854531 6.463832 7.039519 11.185214 3.088350 3.741186 2.535497 9.857961 9.381092 11.887078 10.784733 10.148990 13.013043 12.296095 12.002070 1.790152 1.795096 0.000000 2.882221 4.544182 4.071057 6.138773 4.509696 6.961889 4.157001 2.643902 5.877223 2.811605 2.198739 7.096151 8.330574 4.912246 3.441851 1.093435 3.447580 4.770514 2.149986 3.921710 6.941284 4.757858 2.482313 2.269768 6.122502 6.098131 8.009793 7.386280 6.279583 9.148233 8.517487 8.589046 5.970291 4.949401 4.764353 0.000000 5.715204 4.657524 2.471321 7.457573 6.928588 6.516131 5.097182 4.201352 4.983613 2.678543 2.161274 7.169876 7.242816 5.476547 3.450570 3.427695 1.094695 6.466216 3.899501 2.178739 6.912246 4.868244 4.651096 4.635363 4.756783 4.721672 8.256991 7.087088 6.941262 8.321324 7.122214 7.133511 6.323961 4.736305 5.979905 4.344530 0.000000 4.983904 2.765183 4.877214 9.625874 8.706391 4.114604 7.226834 6.025433 2.588538 4.675888 3.445310 4.929399 4.738053 7.626387 2.184856 3.921897 2.164845 8.482070 3.438723 1.093339 4.619772 7.170087 6.271028 6.182599 2.365676 2.339873 5.983399 4.885683 4.934328 5.821407 4.656838 4.659735 8.578729 6.923508 7.907172 5.015045 2.506622 0.000000 9.429792 11.013776 5.949638 0.995693 2.377057 13.436521 3.284243 4.473800 12.151996 5.755824 7.050216 13.665533 14.658464 3.803717 9.717946 7.333887 8.256898 1.965461 8.699647 9.497801 13.449558 3.587830 4.475843 4.810474 12.149260 12.188112 14.627362 13.809769 12.886692 15.584113 14.673219 14.792568 3.463868 4.838965 4.035409 6.657273 8.311394 10.414509 0.000000 C15H19ClO4 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 0 279.61109999999985 AuxInfo=1/0/N:12,13,14,17,20,8,16,9,6,7,11,19,10,15,18,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s6;s3s8;s10;s6;s6;s7;s2;s11;s11;s4s5s7;s1s15s16;s15s17;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7810535 0.0988676 0.0906519 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 10416 LenP2D= 32303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.91D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1342.29266179070 -1341.60792015285 0.684741637846 -1342.13020633685 -0.522286184002 -1342.19769529987 -0.067488963012 -1342.72109798115 -0.523402681280 -1342.71690119722 0.004196783930 -1342.73387593081 -0.016974733598 -1342.75350314887 -0.019627218061 -1342.75369000665 -0.000186857774 -1342.75374855203 -0.000058545384 -1342.75375341934 -0.000004867311 -1342.75376698341 -0.000013564065 -1342.75376467344 0.000002309966 -1342.75376755660 -0.000002883154 -1342.75376752569 0.000000030911 -1342.75376757909 -0.000000053401 -1342.75376758559 -0.000000006506 -1342.75376758587 -0.000000000276 -1342.75376758591 -0.000000000037 -1342.75376758589 0.000000000015 -1342.75376759 20 1.337177134112e+03 -6.324634320677e+03 2.059099534191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063878. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.54D+02 1.79D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.22D+02 3.36D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.60D-01 1.14D-01. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.58D-04 1.15D-03. 76 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.39D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 6.75D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.496 11.381 186.316 -1.661 0.485 112.679 453.455 61.491 396.670 -4.124 -1.289 179.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2815.500S 2017-10-25T12:43:44.000+02:00 -100.70825 -18.81432 -18.81178 -18.76919 -18.75769 -10.03839 -9.99639 -9.99464 -9.97657 -9.96836 -9.93515 -9.93000 -9.92992 -9.92737 -9.92670 -9.91972 -9.91231 -9.89817 -9.88948 -9.88627 -9.18707 -7.01316 -6.99910 -6.99843 -1.01838 -0.99435 -0.95230 -0.93710 -0.81923 -0.77241 -0.74952 -0.74589 -0.70854 -0.68421 -0.65818 -0.63972 -0.62395 -0.60398 -0.57828 -0.57080 -0.53037 -0.51974 -0.50180 -0.49137 -0.46789 -0.45171 -0.44483 -0.42871 -0.42175 -0.41827 -0.41450 -0.40350 -0.39612 -0.39576 -0.39045 -0.37634 -0.37014 -0.36698 -0.35887 -0.35287 -0.34941 -0.34282 -0.33774 -0.33483 -0.32239 -0.31629 -0.30735 -0.30578 -0.30479 -0.30216 -0.29457 -0.29174 -0.28812 -0.27761 -0.26990 -0.24033 -0.23464 -0.21299 -0.20952 -0.09845 -0.05890 -0.05358 -0.02421 -0.00993 0.03595 0.03913 0.07097 0.08681 0.08978 0.09363 0.10006 0.10845 0.11137 0.11294 0.11694 0.13187 0.13516 0.13810 0.14340 0.14808 0.15217 0.15473 0.16126 0.16886 0.17170 0.18030 0.18169 0.18715 0.19220 0.19422 0.19810 0.20393 0.21136 0.21997 0.22213 0.23101 0.24628 0.25024 0.25276 0.25816 0.27063 0.27345 0.27793 0.28025 0.28502 0.29320 0.29843 0.30393 0.31067 0.31602 0.32404 0.33411 0.33544 0.33928 0.34590 0.35729 0.36217 0.36344 0.36974 0.37501 0.38336 0.38595 0.39144 0.39925 0.41117 0.41333 0.41549 0.42953 0.43469 0.44864 0.45251 0.46502 0.47613 0.48167 0.48665 0.49835 0.50431 0.51216 0.53585 0.54068 0.54588 0.56332 0.58698 0.59785 0.60216 0.61355 0.63255 0.64921 0.66448 0.68092 0.68727 0.69702 0.71806 0.75415 0.75732 0.77168 0.79959 0.80705 0.82160 0.82919 0.83326 0.85398 0.87218 0.87476 0.89517 0.91686 0.92408 0.93214 0.95278 0.96425 0.97449 0.98492 0.99879 1.01602 1.03720 1.04121 1.04685 1.05593 1.06002 1.09474 1.11514 1.11737 1.12200 1.12856 1.13201 1.13747 1.17558 1.18588 1.19866 1.20574 1.22159 1.25331 1.30373 1.33293 1.34469 1.36052 1.42289 1.45694 1.58283 1.67932 1.69352 1.78930 5.87401 5.90927 5.91015 8.84568 22.27655 22.40908 22.47334 22.49097 22.54544 22.58216 22.58457 22.60235 22.62328 22.63190 22.65834 22.67571 22.68210 22.71788 22.77466 41.45306 41.52951 41.54443 41.54765 217.75102 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 Cl O O O O 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 -0.027290 -0.243835 -0.233376 -0.416884 -0.238772 -0.095876 -0.144371 -0.558664 -0.285254 0.116711 0.320733 -0.689727 -0.695614 -0.710544 0.477814 -0.294304 -0.382091 0.151455 -0.370480 -0.339237 0.224855 0.282159 0.280159 0.238495 0.219100 0.206351 0.215178 0.196579 0.252942 0.227953 0.213674 0.206205 0.250087 0.247341 0.206124 0.274840 0.279639 0.259742 0.378185 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 Cl O O O O C C C C C C C C C C C C C C C -0.027290 -0.243835 -0.233376 -0.038699 -0.238772 0.128979 0.137788 -0.040010 0.140197 0.116711 0.320733 -0.025029 -0.047781 -0.006992 0.477814 -0.019464 -0.102452 0.151455 -0.370480 -0.079495 0.00000 1.19832124e+00 -5.88264237e-01 2.73637047e-01 2.93495810e+02 1.13809238e+01 1.86316309e+02 -1.66092262e+00 4.85264421e-01 1.12679370e+02 -2.9961 -0.0025 -0.0014 -0.0005 2.6405 7.4818 16.7212 24.7040 38.1504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7022 24.6976 38.1407 41.6819 45.3157 57.9916 77.7396 84.5081 107.4338 152.2782 161.5504 167.7145 170.8219 198.8603 208.4322 215.5548 239.6035 244.1798 299.8595 307.1229 315.3649 330.1009 359.9083 362.7956 385.9609 426.1650 441.6006 464.4875 502.1044 512.8403 543.2550 555.4860 602.6341 608.0473 626.0205 685.9334 693.9110 730.6489 748.9100 815.6486 826.2525 833.1887 851.8168 871.6387 907.8141 914.1802 923.9618 930.0367 946.6277 971.1750 976.4627 982.5680 1008.9979 1032.8263 1035.4628 1067.4826 1079.2542 1134.5835 1146.4773 1150.6705 1153.2165 1191.0801 1217.1885 1226.5298 1235.9701 1244.8805 1252.4153 1270.7214 1292.2932 1299.9111 1310.8327 1345.3743 1353.7315 1364.2493 1369.5168 1380.1839 1386.2149 1399.4479 1414.9296 1440.2088 1461.1756 1470.6833 1472.8124 1477.3417 1483.3145 1483.6763 1489.6120 1493.2479 1545.6973 1577.3954 1613.5341 1647.8960 2951.2847 2972.9340 2976.5309 2979.6934 2986.4415 2994.9988 2995.8664 3024.6028 3034.2323 3063.7150 3071.6225 3081.7191 3091.8293 3095.9672 3115.7894 3153.2928 3169.4261 3172.8813 3514.4341 5.6642 6.8732 4.1635 5.1283 3.6604 3.6252 4.5847 5.6268 4.6523 3.8077 4.6717 5.0119 4.0525 3.0353 1.1497 1.2623 2.2782 1.2554 3.4114 6.7418 3.7868 6.3395 2.3138 5.1806 3.2142 2.1480 3.0984 4.8469 3.6287 4.0521 3.9443 4.2661 1.5621 2.7751 5.7910 7.0930 3.2666 3.8073 5.8876 3.3091 1.5498 2.4942 4.1827 1.6395 1.9964 1.4333 1.1998 1.8667 1.7053 1.8349 3.1067 1.3541 2.7719 2.3601 3.0260 1.9593 1.9378 1.9165 1.4933 1.5195 1.9145 1.7743 1.6744 1.3097 1.3045 1.6180 3.1965 1.4548 1.5184 1.3621 2.1670 1.4282 2.5731 2.4826 1.6550 1.2088 1.2136 1.2393 5.3776 1.1214 1.1049 1.0501 1.1058 1.0653 1.0522 1.0497 1.5459 1.3942 7.6532 7.6993 7.4527 8.7196 1.0551 1.0362 1.0386 1.0641 1.0727 1.0414 1.0845 1.1064 1.0973 1.0991 1.0986 1.0987 1.0988 1.0995 1.1004 1.0877 1.0922 1.0956 1.0640 0.0009 0.0025 0.0036 0.0052 0.0044 0.0072 0.0163 0.0237 0.0316 0.0520 0.0718 0.0831 0.0697 0.0707 0.0294 0.0346 0.0771 0.0441 0.1807 0.3747 0.2219 0.4070 0.1766 0.4017 0.2821 0.2298 0.3560 0.6161 0.5390 0.6279 0.6858 0.7756 0.3343 0.6045 1.3372 1.9663 0.9267 1.1975 1.9456 1.2971 0.6234 1.0202 1.7881 0.7339 0.9694 0.7057 0.6035 0.9513 0.9004 1.0197 1.7453 0.7702 1.6627 1.4833 1.9116 1.3155 1.3299 1.4536 1.1565 1.1853 1.5001 1.4831 1.4616 1.1609 1.1741 1.4773 2.9541 1.3841 1.4940 1.3561 2.1938 1.5230 2.7782 2.7223 1.8288 1.3567 1.3740 1.4300 6.3432 1.3705 1.3899 1.3382 1.4133 1.3699 1.3640 1.3614 2.0210 1.8316 10.7732 11.2871 11.4320 13.9510 5.4146 5.3961 5.4216 5.5664 5.6368 5.5038 5.7346 5.9634 5.9520 6.0784 6.1070 6.1478 6.1885 6.2092 6.2944 6.3724 6.4642 6.4984 7.7426 0.4351 0.5848 0.6864 0.3038 0.1450 0.6790 3.1261 1.0509 0.3558 5.1401 4.4062 5.4730 1.3090 2.7095 0.8180 0.5267 0.2796 0.5951 0.7935 0.0914 1.1317 2.6798 5.4710 1.8075 2.0817 2.8001 2.4784 5.2454 0.1486 70.2499 54.5206 4.1168 92.0453 6.3105 14.0763 37.0749 46.1911 3.3945 6.4203 7.9210 43.6399 6.1475 10.2345 17.5264 3.1223 3.9512 2.8352 16.3415 23.7047 38.7398 105.6700 0.8789 32.4428 325.6839 79.7367 32.5554 29.2590 10.1419 22.5798 17.0833 4.4282 11.9990 89.1705 11.9092 33.1590 30.8352 426.3321 29.9897 103.9048 0.6689 202.7673 0.8767 0.0133 71.1769 9.4251 21.6931 15.0543 29.5843 2.0936 31.7764 19.6661 3.8428 18.5092 5.7503 24.8859 11.3817 52.3517 3.9391 90.5294 225.2910 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