Gaussian 09 GINC-KIMIK2104 CBGUSER 000145526 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 216.15129999999988 1 1 AuxInfo=1/0/N:17,15,16,8,9,12,13,5,10,11,6,7,14,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:30O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s7;s7;s3;s3;s8;s9;s4s12s13;s10;s11;s15s16;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3227.inp" -scrdir="/scratch/" chk=000145526.chk nprocshared=8 mem=21GB #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 000145526 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 4 4 6 10 11 14 6 7 18 19 20 21 8 9 12 22 13 23 15 24 16 25 14 26 14 27 17 28 17 29 30 1.2549 1.2547 1.4818 1.3297 1.3298 1.42 1.5348 1.4913 1.0982 1.0982 1.097 1.0971 1.3947 1.3949 1.3948 1.087 1.3949 1.0869 1.3875 1.083 1.3875 1.083 1.395 1.087 1.395 1.087 1.3915 1.0848 1.3916 1.0848 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 1 1 2 6 6 6 7 7 18 3 3 3 5 5 20 5 5 8 7 7 12 7 7 13 3 3 15 3 3 16 8 8 14 9 9 14 4 4 12 10 10 17 11 11 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 2 14 14 7 18 19 18 19 19 5 20 21 20 21 21 8 9 9 12 22 22 13 23 23 15 24 24 16 25 25 14 26 26 14 27 27 12 13 13 17 28 28 17 29 29 16 30 30 118.0109 117.9898 123.9993 122.0321 118.9788 118.989 114.0376 109.4733 109.5014 109.4758 109.3829 104.5392 110.4508 108.2572 108.1629 111.5166 111.5278 106.7627 120.013 119.9832 120.0038 120.0043 120.6708 119.3247 120.0042 120.6701 119.3256 119.2601 118.2145 122.5247 119.2433 118.2184 122.5374 120.0005 117.9784 122.021 119.9898 117.9838 122.0263 120.0058 119.9968 119.9974 118.7967 120.5957 120.6075 118.8086 120.59 120.6013 119.8919 120.0524 120.0558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 1 1 2 2 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 9 9 5 5 8 8 7 7 22 22 7 7 23 23 3 3 24 24 3 3 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 20 21 5 20 21 15 24 15 24 16 25 16 25 12 13 12 13 3 20 21 3 20 21 3 20 21 8 9 8 9 8 9 12 22 12 22 13 23 13 23 14 26 14 26 14 27 14 27 17 28 17 28 17 29 17 29 4 13 4 13 4 12 4 12 16 30 16 30 15 30 15 30 90.0021 -147.6397 -32.3087 -90.0206 32.3375 147.6686 179.9729 -0.3237 -0.0029 179.7005 179.9978 0.3194 -0.0264 -179.7049 0.0068 -179.9634 179.9835 0.0134 -178.9184 60.656 -58.6044 58.062 -62.3637 178.3759 -55.9987 -176.4243 64.3153 -89.9631 90.0062 33.0551 -146.9755 147.0526 -32.9781 179.9748 0.1049 0.0054 -179.8645 -179.966 -0.1087 0.0033 179.8606 -0.0182 -179.9579 179.8535 -0.0862 0.0006 179.9461 -179.8586 0.087 0.0211 179.9254 -179.669 0.2353 0.0364 -179.8966 179.7003 -0.2326 -179.948 0.0221 -0.0108 179.9593 179.9568 -0.0133 0.0135 -179.9566 -0.01 179.943 -179.9143 0.0388 -0.0184 -179.9714 179.9145 -0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7063 LenP2D= 23445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.12D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00610 0.00881 0.01427 0.01632 0.01797 0.01942 0.02099 0.02154 0.02156 0.02157 0.02157 0.02158 0.02176 0.02200 0.02215 0.02226 0.02236 0.02320 0.02393 0.02440 0.02514 0.04171 0.04448 0.05364 0.05419 0.08975 0.09452 0.09597 0.12559 0.12739 0.14160 0.15934 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16043 0.19834 0.21977 0.22000 0.22000 0.22015 0.22671 0.23181 0.23389 0.24968 0.24991 0.25000 0.25000 0.26511 0.28863 0.33119 0.33858 0.33882 0.33994 0.34014 0.34739 0.35154 0.35163 0.35170 0.35229 0.35309 0.35424 0.35443 0.35637 0.35724 0.37797 0.42286 0.42566 0.43505 0.44709 0.46142 0.46464 0.46496 0.47060 0.47215 0.51619 0.53625 0.58747 0.74148 0.81491 RFO step: Lambda=-2.57352493D-06. 1 2 0.00055607 0.00000009 0.00000428 0.00000428 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 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 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 2.43477 2.43477 2.84986 2.60026 2.60022 2.81814 2.93837 2.87848 2.08928 2.08927 2.08396 2.08397 2.68112 2.68115 2.66206 2.07215 2.66205 2.07215 2.64878 2.06388 2.64881 2.06389 2.66445 2.06578 2.66446 2.06578 2.67321 2.06418 2.67320 2.06418 2.06640 2.08752 2.08759 2.10695 2.17922 2.05198 2.05198 1.91728 1.90803 1.90793 1.92640 1.92630 1.87735 1.95306 1.88281 1.88273 1.92985 1.92971 1.88332 2.10081 2.10071 2.08137 2.10841 2.09584 2.07872 2.10843 2.09581 2.07875 2.10510 2.03619 2.14186 2.10509 2.03619 2.14186 2.06728 2.13116 2.08472 2.06726 2.13120 2.08471 2.07479 2.07479 2.13360 2.08490 2.07908 2.11920 2.08491 2.07904 2.11922 2.07940 2.10189 2.10189 1.54574 -2.61087 -0.58062 -1.54522 0.58136 2.61161 -3.09713 0.05386 -0.00675 -3.13894 3.09716 -0.05386 0.00678 3.13895 0.00400 3.13939 -3.13923 -0.00384 -3.14132 1.04252 -1.04216 1.02557 -1.07378 3.12473 -1.02521 -3.12456 1.07395 -1.55623 1.55916 0.54900 -2.61880 2.62191 -0.54589 3.11521 -0.04837 -0.00047 3.11914 -3.11520 0.04834 0.00047 -3.11917 -0.00309 3.13202 -3.12291 0.01219 0.00308 -3.13199 3.12293 -0.01213 0.00298 -3.13427 3.13459 -0.00266 -0.00303 3.13420 -3.13462 0.00262 -3.14113 0.00688 0.00678 -3.12840 3.14113 -0.00687 -0.00681 3.12837 0.00068 -3.13738 3.13783 -0.00024 -0.00066 3.13741 -3.13779 0.00028 -0.00032 -0.00032 -0.00007 0.00018 0.00019 0.00066 0.00021 0.00020 0.00012 0.00012 0.00006 0.00006 0.00026 0.00025 0.00030 0.00004 0.00031 0.00004 0.00035 0.00004 0.00035 0.00004 0.00019 0.00004 0.00018 0.00004 0.00029 0.00005 0.00029 0.00005 0.00007 -0.00001 -0.00001 0.00002 0.00023 -0.00011 -0.00012 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00030 0.00030 0.00017 0.00028 0.00028 0.00020 0.00003 0.00010 0.00010 0.00011 0.00006 0.00006 0.00016 0.00016 0.00004 0.00008 0.00003 0.00008 0.00006 0.00008 0.00006 0.00008 0.00011 0.00006 0.00012 0.00006 0.00015 0.00005 0.00015 0.00005 0.00007 0.00008 0.00010 -0.00019 -0.00002 -0.00004 -0.00004 -0.00020 0.00002 0.00002 -0.00004 -0.00003 0.00023 0.00001 -0.00015 -0.00014 0.00009 0.00008 0.00011 0.00005 0.00004 -0.00010 0.00007 0.00003 -0.00010 0.00007 0.00003 -0.00010 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 -0.00004 0.00017 -0.00013 -0.00004 0.00017 -0.00014 -0.00002 -0.00002 0.00004 0.00003 -0.00010 0.00007 0.00003 -0.00010 0.00007 -0.00005 0.00002 0.00002 -0.00011 -0.00008 -0.00011 0.00015 0.00017 0.00014 0.00007 0.00012 -0.00018 -0.00013 -0.00006 -0.00012 0.00019 0.00013 0.00038 0.00036 -0.00036 -0.00038 0.00000 0.00012 -0.00012 0.00015 0.00028 0.00003 -0.00015 -0.00002 -0.00027 0.00002 0.00000 -0.00010 -0.00012 0.00014 0.00013 0.00005 -0.00007 0.00007 -0.00006 -0.00006 0.00009 -0.00007 0.00007 -0.00001 -0.00010 0.00012 0.00002 0.00002 0.00011 -0.00012 -0.00003 0.00003 0.00011 -0.00003 0.00006 -0.00004 -0.00011 0.00002 -0.00006 -0.00007 -0.00005 0.00002 0.00004 0.00007 0.00004 -0.00002 -0.00005 0.00011 0.00013 0.00003 0.00004 -0.00011 -0.00012 -0.00003 -0.00005 -0.00069 -0.00069 -0.00050 0.00003 0.00005 0.00156 0.00073 0.00039 0.00016 0.00016 0.00009 0.00009 0.00029 0.00027 0.00049 0.00003 0.00050 0.00003 0.00050 0.00002 0.00049 0.00002 0.00017 0.00003 0.00015 0.00003 0.00035 0.00007 0.00035 0.00007 0.00008 -0.00007 -0.00011 0.00020 0.00071 -0.00036 -0.00036 0.00002 0.00004 0.00010 0.00020 0.00022 -0.00059 0.00014 0.00035 0.00037 -0.00041 -0.00034 -0.00009 -0.00013 -0.00005 0.00019 -0.00015 -0.00019 0.00033 -0.00016 -0.00019 0.00034 -0.00002 0.00023 -0.00020 -0.00001 0.00022 -0.00021 -0.00001 -0.00012 0.00013 0.00000 -0.00015 0.00014 -0.00006 -0.00006 0.00013 -0.00014 0.00025 -0.00011 -0.00015 0.00027 -0.00012 0.00013 -0.00006 -0.00006 0.00006 -0.00013 0.00014 -0.00047 -0.00065 -0.00039 0.00002 -0.00005 0.00054 0.00047 -0.00002 0.00003 -0.00054 -0.00049 -0.00005 0.00005 -0.00010 0.00001 0.00002 -0.00024 0.00035 -0.00027 -0.00052 0.00007 0.00037 0.00011 0.00071 -0.00028 0.00008 -0.00009 0.00027 -0.00056 -0.00020 0.00048 0.00014 0.00012 -0.00021 -0.00049 -0.00017 -0.00014 0.00019 0.00004 -0.00031 0.00037 0.00003 0.00000 0.00031 -0.00033 -0.00002 -0.00017 0.00001 -0.00009 0.00009 0.00017 0.00000 0.00012 -0.00006 -0.00008 -0.00019 0.00026 0.00015 0.00007 0.00017 -0.00024 -0.00014 -0.00020 -0.00038 -0.00037 -0.00056 0.00019 0.00038 0.00037 0.00055 -0.00039 -0.00039 -0.00032 0.00031 0.00032 0.00176 0.00076 0.00049 0.00026 0.00026 0.00015 0.00015 0.00045 0.00043 0.00052 0.00011 0.00053 0.00011 0.00056 0.00010 0.00055 0.00010 0.00028 0.00008 0.00027 0.00008 0.00050 0.00012 0.00050 0.00013 0.00015 0.00001 -0.00001 0.00001 0.00073 -0.00036 -0.00037 -0.00018 0.00006 0.00012 0.00016 0.00020 -0.00036 0.00015 0.00020 0.00023 -0.00031 -0.00026 0.00001 -0.00008 -0.00001 0.00010 -0.00008 -0.00016 0.00023 -0.00009 -0.00016 0.00024 0.00006 0.00013 -0.00020 0.00008 0.00013 -0.00021 -0.00005 0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00008 -0.00008 0.00016 -0.00011 0.00014 -0.00004 -0.00012 0.00016 -0.00004 0.00008 -0.00004 -0.00004 -0.00005 -0.00021 0.00002 -0.00032 -0.00048 -0.00025 0.00008 0.00007 0.00035 0.00034 -0.00008 -0.00008 -0.00035 -0.00036 0.00033 0.00041 -0.00045 -0.00037 0.00002 -0.00012 0.00023 -0.00011 -0.00025 0.00010 0.00022 0.00009 0.00044 -0.00026 0.00009 -0.00019 0.00015 -0.00042 -0.00007 0.00053 0.00007 0.00019 -0.00027 -0.00055 -0.00008 -0.00021 0.00026 0.00003 -0.00041 0.00049 0.00005 0.00001 0.00042 -0.00046 -0.00005 -0.00013 0.00012 -0.00011 0.00014 0.00013 -0.00012 0.00013 -0.00011 -0.00016 -0.00023 0.00027 0.00019 0.00013 0.00021 -0.00027 -0.00019 -0.00008 -0.00025 -0.00035 -0.00052 0.00008 0.00025 0.00034 0.00051 2.43438 2.43438 2.84954 2.60056 2.60054 2.81990 2.93913 2.87897 2.08955 2.08953 2.08411 2.08412 2.68158 2.68158 2.66258 2.07226 2.66259 2.07226 2.64934 2.06399 2.64936 2.06398 2.66473 2.06586 2.66473 2.06586 2.67371 2.06430 2.67370 2.06430 2.06655 2.08753 2.08758 2.10696 2.17995 2.05162 2.05162 1.91710 1.90809 1.90805 1.92657 1.92650 1.87698 1.95321 1.88300 1.88296 1.92953 1.92945 1.88334 2.10073 2.10070 2.08147 2.10833 2.09569 2.07895 2.10833 2.09565 2.07899 2.10517 2.03632 2.14166 2.10516 2.03633 2.14165 2.06723 2.13122 2.08472 2.06723 2.13122 2.08471 2.07470 2.07470 2.13376 2.08479 2.07922 2.11917 2.08479 2.07921 2.11918 2.07948 2.10185 2.10185 1.54569 -2.61108 -0.58060 -1.54554 0.58088 2.61136 -3.09705 0.05392 -0.00640 -3.13860 3.09708 -0.05394 0.00642 3.13859 0.00433 3.13980 -3.13969 -0.00421 -3.14130 1.04240 -1.04193 1.02546 -1.07403 3.12483 -1.02498 -3.12447 1.07439 -1.55649 1.55924 0.54881 -2.61865 2.62149 -0.54596 3.11573 -0.04830 -0.00028 3.11887 -3.11575 0.04826 0.00026 -3.11891 -0.00306 3.13161 -3.12242 0.01224 0.00309 -3.13156 3.12248 -0.01218 0.00285 -3.13415 3.13447 -0.00252 -0.00290 3.13408 -3.13448 0.00250 -3.14129 0.00664 0.00705 -3.12821 3.14127 -0.00666 -0.00707 3.12819 0.00060 -3.13763 3.13748 -0.00075 -0.00057 3.13766 -3.13745 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000107 0.002866 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.950306e-06 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 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 4 4 6 10 11 14 6 7 18 19 20 21 8 9 12 22 13 23 15 24 16 25 14 26 14 27 17 28 17 29 30 1.2884 1.2884 1.5081 1.376 1.376 1.4913 1.5549 1.5232 1.1056 1.1056 1.1028 1.1028 1.4188 1.4188 1.4087 1.0965 1.4087 1.0965 1.4017 1.0922 1.4017 1.0922 1.41 1.0932 1.41 1.0932 1.4146 1.0923 1.4146 1.0923 1.0935 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 10 1 1 2 6 6 6 7 7 18 3 3 3 5 5 20 5 5 8 7 7 12 7 7 13 3 3 15 3 3 16 8 8 14 9 9 14 4 4 12 10 10 17 11 11 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 2 14 14 7 18 19 18 19 19 5 20 21 20 21 21 8 9 9 12 22 22 13 23 23 15 24 24 16 25 25 14 26 26 14 27 27 12 13 13 17 28 28 17 29 29 16 30 30 119.6062 119.61 120.7192 124.8602 117.5699 117.5698 109.8519 109.3221 109.3165 110.3748 110.3691 107.5641 111.902 107.877 107.8726 110.5721 110.5642 107.9066 120.3677 120.3617 119.2538 120.8031 120.0831 119.1021 120.8039 120.0809 119.1035 120.6135 116.665 122.7193 120.6127 116.6653 122.7196 118.4466 122.1065 119.4458 118.4455 122.1085 119.445 118.8765 118.8765 122.246 119.4558 119.1223 121.4215 119.4566 119.1203 121.4226 119.1411 120.4293 120.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 1 1 2 2 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 9 9 5 5 8 8 7 7 22 22 7 7 23 23 3 3 24 24 3 3 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 20 21 5 20 21 15 24 15 24 16 25 16 25 12 13 12 13 3 20 21 3 20 21 3 20 21 8 9 8 9 8 9 12 22 12 22 13 23 13 23 14 26 14 26 14 27 14 27 17 28 17 28 17 29 17 29 4 13 4 13 4 12 4 12 16 30 16 30 15 30 15 88.5642 -149.5916 -33.2671 -88.5346 33.3096 149.6341 -177.4527 3.0859 -0.3868 -179.8482 177.4542 -3.0858 0.3883 179.8483 0.229 179.874 -179.8649 -0.2199 -179.9844 59.7318 -59.7116 58.7608 -61.523 179.0336 -58.7402 -179.0239 61.5326 -89.1654 89.3331 31.4554 -150.0462 150.2244 -31.2771 178.4881 -2.7713 -0.0269 178.7137 -178.488 2.7695 0.0271 -178.7154 -0.1768 179.4513 -178.9296 0.6985 0.1764 -179.4497 178.9309 -0.6951 0.1707 -179.5804 179.5986 -0.1524 -0.1738 179.5765 -179.6002 0.15 -179.9735 0.394 0.3882 -179.2443 179.9737 -0.3938 -0.39 179.2425 0.0391 -179.7586 179.7843 -0.0135 -0.0376 179.7602 -179.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,8,9,12,13,5,10,11,6,7,14,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:30O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s7;s7;s3;s3;s8;s9;s4s12s13;s10;s11;s15s16;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195271 0.000000 8.587366 8.580689 0.000000 1.254874 1.254709 7.913428 0.000000 6.403838 6.403798 2.478024 5.701021 0.000000 7.158260 7.158391 1.481814 6.478946 1.534782 0.000000 4.941176 4.941251 3.826157 4.209730 1.491291 2.538530 0.000000 4.121844 4.721578 4.654250 3.714294 2.499968 3.367509 1.394695 0.000000 4.721604 4.121921 4.640512 3.714279 2.499740 3.367617 1.394867 2.415878 0.000000 9.393539 9.106121 1.329732 8.589738 3.229468 2.411375 4.552654 5.608230 5.059563 0.000000 9.143074 9.412061 1.329832 8.616612 3.229437 2.411193 4.565756 5.094785 5.607840 2.348248 0.000000 2.727817 3.570004 5.964942 2.437955 3.781650 4.597132 2.415813 1.394785 2.789692 6.859461 6.455210 0.000000 3.570030 2.727772 5.954330 2.437868 3.781652 4.597298 2.416072 2.789839 1.394914 6.418707 6.867522 2.416176 0.000000 2.306026 2.306007 6.517454 1.420003 4.281018 5.102095 2.789727 2.416018 2.416023 7.206027 7.230049 1.394985 1.395012 0.000000 10.730823 10.468601 2.344592 9.944432 4.445114 3.695246 5.846668 6.853634 6.391627 1.387545 2.753668 8.150615 7.766219 8.550130 0.000000 10.506433 10.742458 2.344480 9.968112 4.444807 3.695021 5.856917 6.429030 6.844698 2.753371 1.387549 7.804386 8.150361 8.570747 2.408853 0.000000 11.234874 11.220340 2.708410 10.569249 4.940606 4.190225 6.400751 7.202670 7.177562 2.391975 2.392198 8.563678 8.542685 9.159015 1.391469 1.391553 0.000000 6.703471 6.981838 2.707127 6.155300 1.098170 2.164551 2.126491 2.638702 3.339873 3.633069 3.012184 4.004513 4.497790 4.761394 4.638280 4.156684 4.848799 0.000000 6.980364 6.701346 2.691504 6.153477 1.098242 2.164965 2.125367 3.339384 2.636296 3.000087 3.609955 4.496610 4.002377 4.759658 4.138752 4.611003 4.823904 1.737140 0.000000 6.930187 7.206704 2.101814 6.408925 2.189501 1.096976 2.830023 3.216651 3.827165 3.245291 2.529325 4.395814 4.860512 5.095285 4.402056 3.890617 4.651898 2.537321 3.086959 0.000000 7.178269 6.906967 2.100677 6.383115 2.189716 1.097074 2.815026 3.804587 3.204364 2.527912 3.244444 4.834293 4.377607 5.070951 3.889127 4.400917 4.650507 3.087350 2.550636 1.760996 0.000000 4.771521 5.677306 4.539497 4.583330 2.718562 3.436411 2.161770 1.086954 3.405384 5.656977 4.691805 2.147535 3.876737 3.396465 6.793581 5.991996 6.930923 2.463912 3.681589 3.072214 4.115148 0.000000 5.677339 4.771663 4.514223 4.583310 2.718081 3.436478 2.161869 3.405298 1.086896 4.642822 5.640084 3.876534 2.147613 3.396451 5.935635 6.763768 6.884199 3.681139 2.460949 4.136597 3.070257 4.311039 0.000000 9.082784 8.560102 2.074300 8.175556 3.243243 2.562227 4.356220 5.566877 4.565115 1.082990 3.303709 6.698472 5.892337 6.836296 2.171183 3.834877 3.393785 3.915151 2.835057 3.529690 2.269061 5.820769 3.970942 0.000000 8.619506 9.126060 2.074409 8.225417 3.243243 2.561945 4.380434 4.613283 5.583301 3.303697 1.082963 5.946548 6.727166 6.881011 3.835146 2.171294 3.394028 2.835462 3.893537 2.270417 3.529244 4.029422 5.821095 4.148461 0.000000 2.460668 3.946349 6.702950 2.699113 4.632130 5.378059 3.386810 2.132971 3.876209 7.700062 7.031512 1.087006 3.414441 2.176144 8.954799 8.371543 9.248503 4.679774 5.423733 5.010490 5.701146 2.437117 4.963102 7.628013 6.386567 0.000000 3.946430 2.460711 6.685911 2.699041 4.632062 5.378231 3.387085 3.876331 2.133125 6.984756 7.700585 3.414446 1.086981 2.176202 8.319058 8.943571 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2.938446 3.602090 2.338478 5.933747 4.109570 0.000000 8.694279 9.231114 2.105935 8.326341 3.344370 2.633370 4.464781 4.685570 5.680437 3.355709 1.092162 6.006589 6.817703 6.928326 3.883417 2.193741 3.442182 2.937910 4.017319 2.339022 3.602365 4.108063 5.935025 4.209237 0.000000 2.421166 3.968928 6.781323 2.690934 4.745747 5.407216 3.460832 2.194627 3.926364 7.845735 7.155752 1.093162 3.447704 2.167587 9.116936 8.518328 9.424036 4.815855 5.560112 4.971533 5.695005 2.523262 5.022617 7.776169 6.500276 0.000000 3.968923 2.421154 6.782409 2.690926 4.745704 5.408877 3.460863 3.926386 2.194645 7.156238 7.846888 3.447696 1.093163 2.167585 8.518462 9.117709 9.424357 5.559566 4.814864 5.697634 4.973664 5.022642 2.523313 6.500621 7.777743 4.329820 0.000000 11.621422 11.184321 3.392760 10.770017 5.338708 4.648962 6.703167 7.814579 7.098123 2.155950 3.884641 9.076562 8.462111 9.335381 1.092317 3.441406 2.192115 5.625657 4.884276 5.441563 4.671628 7.838867 6.514393 2.523866 4.974573 9.971557 8.974178 0.000000 11.184946 11.622364 3.392727 10.770756 5.338460 4.648980 6.703261 7.098132 7.815049 3.884619 2.155938 8.462404 9.077236 9.335965 3.441413 1.092316 2.192120 4.884181 5.624922 4.671968 5.441646 6.514069 7.839325 4.974550 2.523851 8.974379 9.972412 4.365732 0.000000 12.473654 12.473729 3.891916 11.830820 6.115276 5.399189 7.600873 8.391902 8.391984 3.426879 3.426892 9.764389 9.764459 10.356703 2.182595 2.182588 1.093493 5.970624 5.970224 5.847061 5.846927 8.077234 8.077334 4.359023 4.359035 10.479421 10.479555 2.537910 2.537921 0.000000 1.9375276 0.1476351 0.1399000 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7025 LenP2D= 23223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.82D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.465267322468 -761.497885863147 -0.032618540679 -759.456396984264 2.041488878883 -761.591875349120 -2.135478364857 -760.258954153119 1.332921196002 -761.800551551372 -1.541597398253 -761.811022742513 -0.010471191141 -761.814976134971 -0.003953392458 -761.815695832576 -0.000719697605 -761.816179717113 -0.000483884537 -761.816206642996 -0.000026925883 -761.816214823328 -0.000008180332 -761.816224620996 -0.000009797668 -761.816228728073 -0.000004107077 -761.816158517815 0.000070210258 -761.816158991519 -0.000000473703 -761.816158849723 0.000000141795 -761.816159042236 -0.000000192513 -761.816159176875 -0.000000134639 -761.816159181799 -0.000000004924 -761.816159181986 -0.000000000188 -761.816159182026 -0.000000000039 -761.816159182027 -0.000000000001 -761.816159182 23 7.594688973446e+02 -3.913156253934e+03 1.314489875718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96384726e+00 1.42903441e-02 3.62112895e-02 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 8 8 7 7 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 0.015444822 0.047351010 0.002566902 0.014970762 -0.047710338 0.002052508 0.041073849 0.000800128 0.015122305 0.012241483 0.000091891 0.001507284 -0.010624881 0.000078059 -0.012105719 0.011548423 -0.000149727 0.005385051 -0.010618538 0.000084398 0.001126552 0.003330321 0.005534302 0.001971890 0.003345380 -0.005441319 0.001965085 -0.017058887 -0.030550807 -0.005152634 -0.017715331 0.029991040 -0.005520906 0.000709709 0.019552015 0.000565774 0.000273769 -0.019521438 0.000310080 -0.029359512 0.000178538 -0.004353480 -0.004238809 -0.015369074 -0.001565060 -0.004655526 0.015260298 -0.001680219 -0.018909132 -0.000150015 -0.003811400 -0.002390150 0.006581394 -0.000852072 -0.002494605 -0.006590950 -0.000793096 0.001997042 0.003671871 0.001134581 0.002175657 -0.003623829 0.001061700 -0.002683818 0.005265216 -0.001354342 -0.002760537 -0.005271020 -0.001427961 0.003685494 -0.004236903 0.001495522 0.003593388 0.004343205 0.001451283 0.007842575 0.000629001 0.000850372 0.007843466 -0.000748756 0.000839525 -0.000646077 -0.005289322 0.000065107 -0.000765224 0.005287959 0.000006656 -0.005155114 -0.000046826 -0.000861286 0.047710338 0.012111498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -761.833973906356 -761.834323850563 -0.000349944207 -761.834234498808 0.000089351755 -761.834357211906 -0.000122713098 -761.834360747748 -0.000003535842 -761.834292594026 0.000068153723 -761.834283134536 0.000009459489 -761.834293214568 -0.000010080032 -761.834293395272 -0.000000180704 -761.834293460749 -0.000000065477 -761.834293462783 -0.000000002034 -761.834293463054 -0.000000000271 -761.834293463076 -0.000000000022 -761.834293463089 -0.000000000013 -761.834293463 14 7.582353593591e+02 -3.875999423474e+03 1.296872587229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 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 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 -18.882537 -18.882528 -14.293186 -14.284980 -10.152459 -10.152447 -10.121015 -10.116791 -10.111815 -10.111803 -10.070428 -10.065568 -10.056505 -10.037700 -10.037677 -10.035329 -10.035309 -1.192749 -1.120069 -1.038486 -0.950429 -0.921156 -0.909769 -0.881459 -0.836460 -0.807505 -0.790634 -0.785463 -0.754013 -0.712117 -0.682612 -0.673156 -0.647466 -0.639258 -0.624765 -0.605542 -0.595675 -0.591949 -0.581588 -0.574321 -0.551339 -0.542058 -0.540422 -0.521186 -0.520734 -0.518846 -0.512889 -0.512274 -0.502986 -0.474813 -0.464671 -0.449878 -0.445631 -0.442084 -0.429252 -0.358137 -0.356392 -0.347146 -0.336728 -0.319758 -0.278862 -0.245534 -0.222897 -0.166182 -0.150541 -0.121585 -0.107473 -0.076794 -0.069109 -0.051945 -0.047947 -0.038097 -0.036784 -0.031933 -0.028258 -0.017740 -0.014336 -0.000521 0.011093 0.016011 0.030437 0.032520 0.037181 0.050391 0.056772 0.063390 0.064317 0.083870 0.087089 0.096423 0.100904 0.105892 0.117744 0.123803 0.129419 0.138858 0.139307 0.150087 0.166287 0.173319 0.176226 0.184813 0.185213 0.195367 0.199878 0.205148 0.212804 0.225981 0.230530 0.232723 0.237312 0.239943 0.242587 0.258639 0.274371 0.276232 0.279214 0.284747 0.285592 0.307031 0.308938 0.326001 0.340021 0.345293 0.370301 0.379064 0.382976 0.393053 0.419479 0.439422 0.442207 0.452758 0.456451 0.459551 0.484375 0.496731 0.499564 0.501733 0.544059 0.573610 0.581097 0.599470 0.599974 0.612154 0.647597 0.660296 0.695537 0.721590 0.731223 0.732465 0.741517 0.752006 0.759251 0.779109 0.794269 0.800844 0.819329 0.842088 0.864977 0.894979 0.920048 0.933219 0.941920 0.948053 0.980711 0.993150 1.054807 1.080879 1.106290 1.117504 1.154954 1.158989 1.241392 1.258607 1.294550 1.304475 1.351839 1.465692 1.662231 22.109948 22.185402 22.273289 22.350970 22.363958 22.422336 22.436514 22.449580 22.492344 22.519019 22.529988 22.590158 22.650579 31.247092 31.258825 41.367078 41.471809 29.115755 29.117514 22.046687 22.045588 15.954712 15.956042 15.957504 15.955699 15.954557 15.954865 15.954610 15.956329 15.955544 15.953474 15.955666 15.953128 15.955086 2.501935 1.916165 2.817855 1.560287 1.534011 1.703908 1.582918 1.760123 1.630247 1.598768 1.693375 1.601205 1.848070 1.459256 1.133079 1.456794 1.597425 1.417432 1.255701 1.167860 1.416496 1.976966 1.194242 1.699694 1.695139 1.599520 1.412482 1.280411 1.344749 1.278982 2.193729 1.236964 1.218526 1.340107 1.456251 1.230068 1.201683 1.392901 1.326483 1.349983 2.302690 2.398022 2.592418 1.673296 1.464196 2.381892 1.403809 1.919321 1.753091 1.556135 1.501331 1.298968 1.231720 1.322735 1.426047 1.708723 1.793193 1.675292 1.193817 1.695782 2.071114 1.279040 1.315366 1.279347 1.257154 1.568879 1.535843 1.390656 1.316973 1.909323 1.403623 1.273518 2.039207 1.157311 1.610833 2.531305 1.470752 1.238046 1.564017 1.773327 1.818342 1.457800 1.607679 1.327217 2.099247 1.802808 1.822112 1.705396 1.640900 2.047282 1.898001 1.669858 1.435433 2.061970 1.294808 1.892372 2.280298 1.665774 2.054579 1.760636 2.178944 1.914263 2.223159 1.678301 1.729176 1.791944 2.555313 1.971481 1.683967 2.238195 2.084884 2.905642 1.719701 2.592102 2.073602 2.545248 2.046390 2.282202 2.491700 3.110367 2.211142 2.012671 1.732221 2.231928 2.604010 2.486016 2.533138 2.365164 2.307095 2.611047 2.851251 2.896853 2.798690 2.536217 2.534610 2.401101 2.630401 2.909046 2.825103 2.905210 2.856088 3.049093 2.816162 2.991782 2.928712 3.008027 2.539095 2.585558 2.641758 2.711645 2.541441 2.658400 2.765879 2.706585 3.275090 2.721236 3.134102 3.530473 3.423479 2.996335 4.860846 5.359852 57.405728 57.407290 57.404821 57.402573 57.406704 57.405571 57.395868 57.407410 57.398652 57.385524 57.383727 57.398044 57.383359 80.071863 80.066966 105.851638 105.838725 7.582353593591D+02 PT1224.700S 2017-07-21T15:55:12.000+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 O O N N 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 -0.179831 -0.179782 0.017250 0.038478 -0.582997 -0.444340 0.557776 -0.390007 -0.390461 -0.127761 -0.126912 -0.358727 -0.358666 0.382195 -0.187699 -0.187997 -0.135080 0.253838 0.253794 0.276299 0.277073 0.250519 0.250160 0.302170 0.302075 0.303090 0.302998 0.291099 0.291093 0.300354 1.00000 -10.15245 -10.12102 -10.11679 -10.11181 -10.11180 -10.07043 -10.06557 -10.05651 -10.03770 -10.03768 -10.03533 -10.03531 -1.19275 -1.12007 -1.03849 -0.95043 -0.92116 -0.90977 -0.88146 -0.83646 -0.80750 -0.79063 -0.78546 -0.75401 -0.71212 -0.68261 -0.67316 -0.64747 -0.63926 -0.62476 -0.60554 -0.59567 -0.59195 -0.58159 -0.57432 -0.55134 -0.54206 -0.54042 -0.52119 -0.52073 -0.51885 -0.51289 -0.51227 -0.50299 -0.47481 -0.46467 -0.44988 -0.44563 -0.44208 -0.42925 -0.35814 -0.35639 -0.34715 -0.33673 -0.31976 -0.27886 -0.24553 -0.22290 -0.16618 -0.15054 -0.12158 -0.10747 -0.07679 -0.06911 -0.05194 -0.04795 -0.03810 -0.03678 -0.03193 -0.02826 -0.01774 -0.01434 -0.00052 0.01109 0.01601 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13278 0.85879 0.99439 0.93235 1.26720 0.97371 1.03910 0.38965 0.23208 0.36277 1.13278 0.85879 0.99439 0.93235 1.26625 0.97427 1.03950 0.38914 0.23238 0.36298 1.15932 0.83093 0.84965 0.67815 1.01708 1.00970 1.02793 0.10757 -0.00150 0.36896 1.15966 0.83047 0.89542 0.64096 1.00013 0.94453 0.96548 0.18299 0.04024 0.30600 1.17425 0.81415 0.72320 0.70433 0.87429 0.95333 0.85208 0.09441 0.28541 0.09728 1.17439 0.81411 0.74258 0.66999 0.69253 0.99461 0.93128 0.01415 0.28496 0.10699 1.17440 0.81398 0.75504 0.40460 0.87789 0.92631 0.77437 -0.15413 -0.30079 0.19948 1.17438 0.81404 0.75093 0.57106 0.91696 0.92939 0.76910 0.09089 0.11676 0.23972 1.17438 0.81404 0.75094 0.57112 0.91689 0.92940 0.76912 0.09052 0.11721 0.23985 1.17443 0.81417 0.77564 0.46737 0.94344 0.87505 0.75999 0.03579 0.07766 0.18203 1.17443 0.81417 0.77564 0.46738 0.94305 0.87542 0.76002 0.03544 0.07794 0.18206 1.17439 0.81402 0.75708 0.56971 0.92403 0.94932 0.73826 0.10554 0.11826 0.19566 1.17439 0.81402 0.75709 0.56966 0.92420 0.94921 0.73819 0.10583 0.11808 0.19555 1.17442 0.81398 0.77079 0.37652 0.77953 0.95764 0.82755 -0.06319 -0.22488 0.20902 1.17440 0.81413 0.76204 0.54880 0.90644 0.96836 0.73863 -0.01648 0.08317 0.19513 1.17440 0.81413 0.76204 0.54881 0.90657 0.96823 0.73862 -0.01601 0.08273 0.19509 1.17449 0.81410 0.77253 0.53144 0.97338 0.91236 0.69068 0.14380 -0.07137 0.19041 0.51084 0.23915 0.51086 0.23921 0.50975 0.21492 0.50974 0.21501 0.51379 0.24109 0.51379 0.24106 0.50741 0.19787 0.50741 0.19786 0.50377 0.19522 0.50377 0.19522 0.50462 0.20891 0.50462 0.20891 0.50615 0.19752 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 O O N N 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 -0.182828 -0.182823 -0.047796 0.034127 -0.572749 -0.425591 0.528849 -0.373231 -0.373459 -0.105564 -0.105534 -0.346283 -0.346221 0.378612 -0.174607 -0.174615 -0.131831 0.250010 0.249936 0.275328 0.275250 0.245125 0.245158 0.294718 0.294725 0.301003 0.301009 0.286476 0.286474 0.296331 1.00000 -7.91577219e+00 -1.79940556e-03 -3.89999146e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -20.1199 -0.0046 -0.0991 20.1201 -40.5669 -78.0412 -98.5496 -0.0200 -3.7566 0.0204 31.8190 -5.6553 -26.1637 -0.0200 -3.7566 0.0204 -651.5400 -0.9248 -0.2149 -50.5570 -0.6781 -32.9772 10.3158 -0.3364 -2.4183 -0.0832 -6870.6775 -574.6377 -200.7450 -4.9045 -80.6165 -3.7910 -0.3362 -17.0510 -0.4873 -1287.8202 -1463.0781 -153.2390 -0.2241 -22.2295 -1.3856 0 -761.8342935 4.66E-9 1.785E-4 23.6566681,-4.2046125,-19.4520556,-0.0148713,-2.7929172,0.015171 C01 [X(C13H13N2O2)] -7.9707956 -0.0080759 -0.0873529 @ -0.000275516 -0.000216418 -0.000008417 -0.000276404 0.000215972 -0.000006209 0.000233493 -0.000012158 -0.000001690 0.001204776 0.000001292 0.000125743 0.000080821 0.000000205 -0.000005570 -0.000330521 -0.000003510 0.000113465 -0.000075106 -0.000017959 -0.000003894 -0.000122393 0.000232307 -0.000015654 -0.000128589 -0.000225400 -0.000012933 0.000282512 -0.000035327 0.000063297 0.000274753 0.000044209 0.000062708 0.000186748 0.000071157 0.000064605 0.000197863 -0.000057982 0.000064390 -0.000447957 -0.000006830 -0.000079060 -0.000171648 -0.000303437 -0.000058801 -0.000167994 0.000309461 -0.000056786 -0.000188780 -0.000000863 -0.000009741 -0.000060980 0.000066196 -0.000100666 -0.000062381 -0.000062969 -0.000107267 0.000054879 0.000046705 0.000021972 0.000057874 -0.000042268 0.000029402 -0.000039647 0.000026450 -0.000011768 -0.000040120 -0.000025987 -0.000010444 -0.000014270 -0.000058015 -0.000005936 -0.000016228 0.000057789 -0.000005938 0.000005078 0.000044471 -0.000007984 0.000002138 -0.000046227 -0.000007804 -0.000048797 -0.000032817 0.000004233 -0.000051029 0.000031967 0.000001907 -0.000062571 -0.000000016 -0.000035162 216.15129999999988 AuxInfo=1/0/N:17,15,16,8,9,12,13,5,10,11,6,7,14,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:30O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s7;s7;s3;s3;s8;s9;s4s12s13;s10;s11;s15s16;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000145526 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 AuxInfo=1/0/N:17,15,16,8,9,12,13,5,10,11,6,7,14,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:30O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s7;s7;s3;s3;s8;s9;s4s12s13;s10;s11;s15s16;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9954.inp" -scrdir="/scratch/" chk=000145526-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 000145526 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.001202 0.000179 0.008058 0.002704 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.081088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.0572066067 196 460 196 60 60 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 30 30 30 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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,8,9,12,13,5,10,11,6,7,14,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:30O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s7;s7;s3;s3;s8;s9;s4s12s13;s10;s11;s15s16;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284241 0.000000 8.642181 8.642655 0.000000 1.288426 1.288424 7.981684 0.000000 6.518314 6.518292 2.538012 5.821155 0.000000 7.164832 7.165523 1.508082 6.492377 1.554918 0.000000 5.026057 5.026062 3.868035 4.298250 1.523223 2.519248 0.000000 4.177994 4.800811 4.693199 3.784306 2.553094 3.354104 1.418790 0.000000 4.800804 4.177991 4.694070 3.784300 2.553029 3.355597 1.418805 2.448138 0.000000 9.528569 9.237805 1.375998 8.733286 3.329763 2.493601 4.656122 5.713836 5.176796 0.000000 9.237953 9.529448 1.375975 8.733781 3.329531 2.493630 4.656186 5.176318 5.714612 2.391868 0.000000 2.770075 3.648803 5.998563 2.498566 3.852274 4.578774 2.458533 1.408702 2.833649 6.967463 6.530232 0.000000 3.648813 2.770076 5.999251 2.498572 3.852236 4.579880 2.458552 2.833671 1.408699 6.530413 6.968296 2.469301 0.000000 2.379621 2.379619 6.527317 1.491297 4.329889 5.053685 2.806954 2.421709 2.421699 7.289774 7.290178 1.409964 1.409973 0.000000 10.883738 10.624881 2.412969 10.109690 4.550642 3.790910 5.964056 6.971967 6.529976 1.401675 2.792793 8.273698 7.901566 8.654318 0.000000 10.625140 10.884424 2.412951 10.110138 4.550482 3.790932 5.964120 6.529802 6.972442 2.792774 1.401686 7.901593 8.274266 8.654677 2.439486 0.000000 11.392533 11.392690 2.798432 10.745727 5.062371 4.305732 6.532457 7.331735 7.331954 2.432262 2.432276 8.694465 8.694652 9.274922 1.414603 1.414596 0.000000 6.836622 7.128111 2.774686 6.300606 1.105602 2.185810 2.171457 2.702023 3.415223 3.734833 3.111166 4.089262 4.595937 4.834794 4.746577 4.263276 4.971900 0.000000 7.128211 6.836087 2.774434 6.300397 1.105594 2.185732 2.171378 3.415774 2.701053 3.111271 3.734204 4.596262 4.088527 4.834600 4.263196 4.745963 4.971512 1.783939 0.000000 6.855546 7.147451 2.124030 6.347919 2.199768 1.102787 2.770835 3.140909 3.774302 3.328856 2.610961 4.303378 4.789259 4.978877 4.503891 3.991988 4.774281 2.540721 3.104224 0.000000 7.145994 6.856082 2.123975 6.347438 2.199668 1.102788 2.770551 3.772095 3.142814 2.610630 3.328966 4.787347 4.304611 4.978419 3.991708 4.503920 4.774155 3.104215 2.540577 1.783290 0.000000 4.830122 5.768869 4.587387 4.661499 2.763296 3.448332 2.185182 1.096537 3.444715 5.763102 4.774471 2.165504 3.930053 3.414847 6.907000 6.089470 7.053505 2.503493 3.746686 3.037443 4.122145 0.000000 5.768878 4.830148 4.588917 4.661512 2.763142 3.450860 2.185168 3.444694 1.096532 4.775625 5.764181 3.930027 2.165514 3.414848 6.089990 6.907588 7.053859 3.745619 2.501779 4.125384 3.041302 4.355800 0.000000 9.229734 8.693743 2.105950 8.325414 3.344764 2.633305 4.464649 5.679415 4.686044 1.092160 3.355701 6.816499 6.006573 6.927565 2.193726 3.883396 3.442168 4.018080 2.938446 3.602090 2.338478 5.933748 4.109570 0.000000 8.694279 9.231113 2.105934 8.326341 3.344370 2.633370 4.464780 4.685570 5.680437 3.355709 1.092162 6.006588 6.817702 6.928326 3.883417 2.193741 3.442182 2.937910 4.017318 2.339021 3.602364 4.108063 5.935024 4.209237 0.000000 2.421166 3.968928 6.781323 2.690934 4.745747 5.407217 3.460833 2.194628 3.926366 7.845736 7.155753 1.093163 3.447704 2.167587 9.116937 8.518328 9.424036 4.815856 5.560113 4.971533 5.695005 2.523263 5.022618 7.776169 6.500276 0.000000 3.968923 2.421154 6.782409 2.690926 4.745703 5.408877 3.460862 3.926386 2.194644 7.156237 7.846887 3.447696 1.093162 2.167585 8.518461 9.117708 9.424356 5.559566 4.814863 5.697633 4.973663 5.022642 2.523313 6.500620 7.777741 4.329820 0.000000 11.621423 11.184321 3.392760 10.770017 5.338707 4.648962 6.703166 7.814578 7.098123 2.155950 3.884641 9.076562 8.462112 9.335382 1.092318 3.441406 2.192116 5.625657 4.884276 5.441564 4.671629 7.838867 6.514393 2.523866 4.974574 9.971557 8.974177 0.000000 11.184946 11.622363 3.392727 10.770755 5.338460 4.648980 6.703260 7.098132 7.815048 3.884619 2.155938 8.462404 9.077235 9.335965 3.441413 1.092316 2.192120 4.884181 5.624922 4.671967 5.441646 6.514068 7.839325 4.974549 2.523851 8.974379 9.972411 4.365732 0.000000 12.473654 12.473729 3.891916 11.830820 6.115276 5.399189 7.600872 8.391902 8.391983 3.426879 3.426891 9.764389 9.764459 10.356704 2.182595 2.182588 1.093493 5.970624 5.970224 5.847060 5.846927 8.077234 8.077333 4.359023 4.359035 10.479422 10.479554 2.537910 2.537921 0.000000 C13H13N2O2(1+) 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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,8,9,12,13,5,10,11,6,7,14,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:30O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s7;s7;s3;s3;s8;s9;s4s12s13;s10;s11;s15s16;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9375278 0.1476351 0.1399000 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= 8256 NPrTT= 42591 LenC2= 7025 LenP2D= 23223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.82D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.472305703132 -761.503333726658 -0.031028023526 -759.483596379405 2.019737347253 -761.585410724782 -2.101814345377 -761.814376423615 -0.228965698833 -761.828200034926 -0.013823611311 -761.833506815057 -0.005306780131 -761.834247690735 -0.000740875678 -761.834309351264 -0.000061660529 -761.834308496241 0.000000855023 -761.834347166171 -0.000038669929 -761.834358138409 -0.000010972239 -761.834360952402 -0.000002813993 -761.834285550198 0.000075402205 -761.834285968781 -0.000000418584 -761.834286053323 -0.000000084542 -761.834286182156 -0.000000128832 -761.834286202167 -0.000000020011 -761.834286204243 -0.000000002076 -761.834286205778 -0.000000001535 -761.834286205837 -0.000000000059 -761.834286205858 -0.000000000021 -761.834286206 22 7.582353759021e+02 -3.875999498228e+03 1.296872629513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202050. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 5.65D+02 1.28D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 6.97D+02 8.07D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 8.47D-01 1.35D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 3.78D-04 3.15D-03. 68 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 1.03D-07 4.19D-05. 12 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 1.71D-11 7.09D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 5.50D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.892 0.000 158.592 -16.167 -0.003 71.799 429.432 0.014 413.755 -43.777 0.034 112.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1627.200S 2017-07-21T16:02:07.000+02:00 -18.88254 -18.88253 -14.29319 -14.28498 -10.15246 -10.15245 -10.12102 -10.11679 -10.11181 -10.11180 -10.07043 -10.06557 -10.05650 -10.03770 -10.03768 -10.03533 -10.03531 -1.19275 -1.12007 -1.03849 -0.95043 -0.92116 -0.90977 -0.88146 -0.83646 -0.80750 -0.79063 -0.78546 -0.75401 -0.71212 -0.68261 -0.67316 -0.64747 -0.63926 -0.62476 -0.60554 -0.59567 -0.59195 -0.58159 -0.57432 -0.55134 -0.54206 -0.54042 -0.52119 -0.52073 -0.51885 -0.51289 -0.51227 -0.50299 -0.47481 -0.46467 -0.44988 -0.44563 -0.44208 -0.42925 -0.35814 -0.35639 -0.34715 -0.33673 -0.31976 -0.27886 -0.24553 -0.22290 -0.16618 -0.15054 -0.12158 -0.10747 -0.07679 -0.06911 -0.05195 -0.04795 -0.03810 -0.03678 -0.03193 -0.02826 -0.01774 -0.01433 -0.00052 0.01109 0.01601 0.03044 0.03252 0.03718 0.05039 0.05677 0.06339 0.06432 0.08387 0.08709 0.09642 0.10090 0.10589 0.11774 0.12380 0.12942 0.13885 0.13931 0.15009 0.16628 0.17332 0.17623 0.18481 0.18521 0.19537 0.19988 0.20515 0.21280 0.22598 0.23053 0.23272 0.23731 0.23994 0.24259 0.25864 0.27437 0.27623 0.27921 0.28475 0.28559 0.30703 0.30894 0.32600 0.34002 0.34529 0.37030 0.37906 0.38298 0.39305 0.41948 0.43942 0.44221 0.45276 0.45645 0.45955 0.48437 0.49673 0.49957 0.50173 0.54406 0.57361 0.58110 0.59947 0.59998 0.61215 0.64760 0.66030 0.69554 0.72159 0.73122 0.73247 0.74152 0.75201 0.75925 0.77911 0.79428 0.80085 0.81933 0.84209 0.86498 0.89498 0.92005 0.93322 0.94192 0.94805 0.98071 0.99315 1.05481 1.08088 1.10629 1.11750 1.15495 1.15899 1.24139 1.25861 1.29455 1.30447 1.35184 1.46569 1.66223 22.10995 22.18540 22.27329 22.35097 22.36396 22.42234 22.43651 22.44958 22.49234 22.51902 22.52999 22.59016 22.65058 31.24709 31.25882 41.36708 41.47181 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 O O N N 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 -0.182826 -0.182821 -0.047799 0.034131 -0.572734 -0.425597 0.528873 -0.373230 -0.373463 -0.105562 -0.105532 -0.346284 -0.346220 0.378599 -0.174603 -0.174612 -0.131829 0.250001 0.249929 0.275326 0.275248 0.245121 0.245157 0.294713 0.294721 0.301003 0.301009 0.286476 0.286474 0.296331 1.00000 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 O O N N C C C C C C C C C C C C C -0.182826 -0.182821 -0.047799 0.034131 -0.072804 0.124978 0.528873 -0.128109 -0.128306 0.189151 0.189188 -0.045281 -0.045211 0.378599 0.111874 0.111862 0.164501 1.00000 -7.97130411e+00 -3.73729393e-05 5.64682724e-03 2.60891666e+02 3.06109324e-04 1.58591910e+02 -1.61665431e+01 -2.73291200e-03 7.17985832e+01 -11.3296 -2.8434 0.0008 0.0009 0.0009 11.1201 14.7230 26.4239 37.1517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6880 26.4077 37.1497 57.1915 65.3047 92.2156 146.0425 208.9918 237.3924 319.2683 334.1647 375.1452 386.9641 394.3127 408.3729 467.5140 505.6258 506.8860 560.7344 627.6625 637.1907 642.4747 668.0139 690.7510 732.3286 758.8328 775.9611 798.1920 799.1177 833.9870 853.5108 863.3692 870.1409 950.9708 987.4715 987.9853 997.5043 1005.2924 1012.4939 1014.4540 1016.8346 1024.6726 1051.0109 1081.9419 1093.0064 1118.7518 1144.7312 1177.3307 1182.2534 1192.8771 1213.0807 1216.4039 1220.3162 1269.3614 1297.3941 1304.0087 1344.4832 1355.6174 1376.4849 1376.9044 1398.1651 1422.6222 1461.6555 1477.0249 1478.8281 1483.2231 1501.1265 1573.0499 1602.4918 1610.4425 1625.5685 3004.3548 3043.7191 3062.7333 3114.1460 3131.7333 3134.6976 3179.2835 3183.8598 3185.8166 3186.3881 3192.2825 3202.2441 3209.3438 4.1496 4.9564 6.6772 3.5784 6.0325 5.4716 7.0234 4.9191 4.8843 4.8887 2.4884 7.4916 2.7832 2.6846 2.8787 3.9549 6.9048 3.4094 5.9882 6.8874 5.7546 6.3517 4.4844 1.9392 4.3749 6.1730 1.7837 1.1592 5.4009 2.8081 1.2428 1.2663 2.0105 1.3714 1.3977 1.3726 1.3720 3.0664 1.6471 4.7646 4.6996 1.3683 2.4083 1.5894 3.3028 1.2829 4.5025 1.1573 1.3610 1.1030 2.5374 5.5485 1.2045 1.2510 1.3333 1.2714 1.2476 1.4830 3.9627 3.9335 6.5961 3.8339 1.4054 2.2697 1.4703 1.7729 1.2431 5.8572 7.7109 6.3783 5.0772 1.0593 1.0597 1.1041 1.1084 1.0910 1.0913 1.0907 1.0943 1.0955 1.0907 1.0958 1.0990 1.1037 0.0005 0.0020 0.0054 0.0069 0.0152 0.0274 0.0883 0.1266 0.1622 0.2936 0.1637 0.6212 0.2455 0.2459 0.2829 0.5093 1.0401 0.5161 1.1093 1.5987 1.3766 1.5447 1.1790 0.5452 1.3824 2.0943 0.6328 0.4351 2.0321 1.1507 0.5334 0.5562 0.8969 0.7307 0.8030 0.7894 0.8043 1.8259 0.9948 2.8890 2.8629 0.8464 1.5674 1.0962 2.3247 0.9461 3.4763 0.9451 1.1208 0.9248 2.2000 4.8371 1.0568 1.1876 1.3222 1.2738 1.3287 1.6057 4.4237 4.3938 7.5972 4.5717 1.7690 2.9174 1.8945 2.2980 1.6504 8.5393 11.6666 9.7464 7.9047 5.6336 5.7844 6.1019 6.3333 6.3047 6.3183 6.4957 6.5357 6.5507 6.5244 6.5795 6.6397 6.6979 0.1548 0.6602 0.7347 0.1695 0.0005 2.3861 2.8387 1.5316 0.1750 4.6512 0.4675 0.8593 0.0303 0.0172 0.0137 4.2986 0.5269 31.7844 1.0514 0.0263 4.5664 0.1027 31.4689 57.1648 1.3270 30.2772 43.5280 0.6810 19.9444 29.3850 0.0438 0.0024 36.8469 1.7576 0.0056 4.5265 0.0060 9.6039 0.0028 4.0849 0.2027 0.1737 2.9903 8.7785 9.1901 11.1964 30.3324 6.0343 50.0522 0.5871 27.6416 175.5813 1.4367 0.0931 2.1251 0.1086 5.5723 1.3440 42.0729 45.3253 2.7702 49.7150 4.0337 50.2799 29.4573 1.3286 19.8041 0.3321 2.5920 11.5802 17.5538 19.1054 6.8432 4.6909 2.4084 10.8147 7.6351 0.0431 1.7428 7.5717 0.2365 1.0603 3.8330 1.0742 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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