Gaussian 09 GINC-KIMIK2100 CBGUSER 000032293 EM64L-G09RevD.01 30-Apr-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 602.8461100000002 0 1 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19327.inp" -scrdir="/scratch/" chk=000032293.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 000032293 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 32 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 16 17 18 19 20 20 20 13 16 17 9 11 15 29 15 19 14 19 28 10 15 21 12 22 23 13 16 24 25 26 14 17 18 18 27 20 30 31 32 2.1195 2.0935 2.1005 1.4188 1.3717 1.3569 0.9809 1.2228 1.2267 1.4019 1.3972 1.0177 1.5296 1.5137 1.0999 1.5249 1.0998 1.081 1.3922 1.3922 1.095 1.0941 1.0939 1.3949 1.3948 1.3949 1.3948 1.0881 1.5082 1.0937 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 14 14 19 4 4 4 10 10 15 9 9 9 12 12 22 4 4 13 10 10 10 24 24 25 1 1 11 8 8 13 5 5 6 2 2 11 3 3 14 16 16 17 7 7 8 19 19 19 30 30 31 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 29 19 28 28 10 15 21 15 21 21 12 22 23 22 23 23 13 16 16 24 25 26 25 26 26 11 14 14 13 17 17 6 9 9 11 18 18 14 18 18 17 27 27 8 20 20 30 31 32 31 32 32 116.905 111.8948 127.9136 114.4046 117.3081 109.3488 108.923 110.214 112.7371 108.2543 107.3371 113.7646 106.9435 114.5261 106.1108 111.2559 103.2022 120.1507 119.4624 120.3869 109.8267 111.4841 111.717 107.7844 107.3857 108.4773 119.4525 120.746 119.8014 120.2502 119.7469 120.0028 123.6313 110.9509 125.3997 122.0035 118.1895 119.8069 122.5741 117.4227 120.0032 119.9986 119.928 120.0734 127.6587 120.7999 111.5411 110.0609 109.7759 109.5834 108.774 109.5382 109.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 29 29 19 19 28 28 14 14 28 28 4 4 4 15 15 15 21 21 21 4 4 10 10 21 21 9 9 9 22 22 22 23 23 23 4 4 16 16 4 4 13 13 1 1 11 11 8 8 13 13 2 2 11 11 3 3 14 14 7 7 7 8 8 8 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 9 9 9 11 11 15 15 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 15 21 13 16 6 9 13 17 13 17 7 20 7 20 12 22 23 12 22 23 12 22 23 5 6 5 6 5 6 24 25 26 24 25 26 24 25 26 1 14 1 14 2 18 2 18 8 17 8 17 3 18 3 18 17 27 17 27 16 27 16 27 30 31 32 30 31 32 -119.3491 117.0484 -0.4629 -90.0563 90.0024 0.5455 179.0747 89.9545 -89.9978 -82.7688 97.2788 0.1957 -179.995 172.737 -7.4536 -58.4628 -175.2774 71.0546 62.858 -53.9567 -167.6247 -178.558 64.6273 -49.0407 -145.1312 33.3665 93.3064 -88.1959 -25.812 152.6857 -179.204 61.4006 -60.1587 -61.9056 178.699 57.1398 49.6519 -69.7435 168.6972 -0.0227 -179.9478 179.9181 -0.007 -0.119 179.9449 179.9398 0.0037 0.1326 -179.9152 -179.9433 0.0089 -0.0954 179.9448 179.9521 -0.0076 -179.9409 0.0493 -0.0023 179.9878 -179.9575 0.0524 0.0043 -179.9858 126.4023 6.7065 -113.0797 -53.4219 -173.1177 67.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 10011 NPrTT= 49552 LenC2= 9015 LenP2D= 28980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 3.60D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00222 0.00380 0.00419 0.00594 0.01106 0.01598 0.01806 0.02008 0.02067 0.02114 0.02144 0.02166 0.02198 0.02238 0.02290 0.02494 0.03097 0.03524 0.03971 0.04372 0.04763 0.04889 0.05501 0.05514 0.05724 0.06003 0.07027 0.07433 0.08323 0.08543 0.12391 0.13747 0.13973 0.14067 0.14969 0.15708 0.15904 0.15913 0.15968 0.16012 0.16029 0.16056 0.16190 0.18777 0.19306 0.20007 0.21204 0.22167 0.23190 0.23602 0.24337 0.24748 0.24873 0.25011 0.25315 0.25562 0.26639 0.27200 0.29582 0.30430 0.31473 0.31866 0.33628 0.33875 0.34247 0.34361 0.34393 0.34401 0.34442 0.34487 0.35034 0.35643 0.35940 0.39427 0.41733 0.43743 0.44499 0.45356 0.45999 0.46099 0.46596 0.50166 0.50892 0.51448 0.53678 0.58479 0.68153 0.87070 0.92497 RFO step: Lambda=-1.32986398D-08. 1 2 0.00040417 0.00000010 0.00000009 0.00000002 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 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 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 4.04786 4.04172 4.06529 2.81782 2.64054 2.65773 1.88095 2.34741 2.37990 2.68711 2.66402 1.93355 2.92962 2.88952 2.08990 2.91299 2.09130 2.09060 2.69582 2.68654 2.08717 2.08436 2.08896 2.69267 2.68751 2.66387 2.65981 2.06208 2.87846 2.08693 2.07972 2.09003 2.04136 1.90632 2.15670 2.05243 2.05432 1.92806 1.87289 1.91659 1.94063 1.91042 1.89466 1.99263 1.86842 1.87152 1.92612 1.92919 1.87076 2.14362 2.07212 2.06282 1.92345 1.93760 1.94593 1.88951 1.87999 1.88534 2.07521 2.08242 2.11817 2.12048 2.10545 2.05700 2.14533 1.89095 2.24622 2.10195 2.06768 2.11325 2.10054 2.06172 2.12092 2.08497 2.09556 2.10203 2.13611 2.15431 1.99234 1.97600 1.89980 1.90455 1.90858 1.88924 1.88357 -1.73137 2.43365 0.37745 -1.15285 2.09386 -0.00607 -3.11083 1.10055 -2.06562 -2.25837 0.85864 -0.04322 3.12914 -2.96727 0.20510 -1.16850 2.97760 0.97477 0.90901 -1.22808 3.05228 3.00220 0.86511 -1.13772 -2.95652 0.22468 1.21641 -1.88557 -0.88611 2.29510 3.03901 0.94568 -1.15738 -1.13893 3.05092 0.94786 0.92745 -1.16588 3.01425 -0.16933 3.10350 2.86767 -0.14268 -0.01759 3.09696 -3.05897 0.05558 0.23263 -2.88505 -3.04073 0.12478 0.00519 -3.13742 3.12308 -0.01953 -3.12231 -0.01837 0.04580 -3.13344 3.07614 -0.02767 -0.06447 3.11492 2.66202 0.53560 -1.51600 -0.51071 -2.63713 1.59445 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00010 -0.00006 -0.00001 0.00000 0.00005 0.00006 -0.00006 -0.00001 -0.00001 0.00005 0.00010 0.00011 0.00006 0.00020 0.00009 0.00022 0.00001 0.00014 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00018 0.00014 0.00011 0.00007 -0.00007 -0.00016 0.00000 -0.00009 -0.00006 -0.00007 -0.00002 -0.00002 -0.00009 -0.00002 -0.00009 -0.00002 -0.00003 -0.00003 0.00005 0.00006 0.00007 0.00006 0.00000 -0.00001 -0.00009 -0.00007 -0.00008 -0.00013 -0.00011 -0.00012 0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 0.00007 0.00003 -0.00003 0.00000 0.00005 0.00001 -0.00006 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00004 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0.00006 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00004 0.00000 -0.00014 -0.00003 0.00008 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00005 -0.00006 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00004 -0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00003 0.00027 0.00026 0.00030 -0.00009 -0.00008 -0.00010 0.00010 0.00023 0.00027 0.00045 0.00050 0.00003 0.00004 -0.00020 -0.00019 0.00009 0.00015 0.00018 -0.00003 0.00003 0.00007 0.00010 0.00016 0.00020 0.00031 0.00052 0.00035 0.00056 0.00023 0.00044 -0.00026 -0.00029 -0.00029 -0.00032 -0.00034 -0.00034 -0.00033 -0.00036 -0.00036 0.00021 0.00011 0.00020 0.00010 -0.00005 -0.00009 -0.00004 -0.00008 -0.00012 -0.00016 -0.00001 -0.00005 -0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00045 0.00048 0.00051 0.00044 0.00048 0.00050 4.04790 4.04172 4.06529 2.81789 2.64056 2.65770 1.88095 2.34742 2.37985 2.68711 2.66405 1.93356 2.92954 2.88953 2.08990 2.91298 2.09134 2.09061 2.69578 2.68659 2.08719 2.08437 2.08898 2.69274 2.68751 2.66388 2.65984 2.06209 2.87852 2.08693 2.07974 2.09004 2.04138 1.90633 2.15672 2.05250 2.05428 1.92805 1.87275 1.91656 1.94071 1.91046 1.89470 1.99264 1.86840 1.87152 1.92608 1.92925 1.87074 2.14361 2.07210 2.06285 1.92348 1.93765 1.94587 1.88949 1.87998 1.88534 2.07526 2.08237 2.11819 2.12051 2.10545 2.05697 2.14537 1.89091 2.24621 2.10199 2.06769 2.11320 2.10052 2.06173 2.12094 2.08500 2.09556 2.10201 2.13613 2.15434 1.99228 1.97598 1.89978 1.90457 1.90857 1.88928 1.88354 -1.73109 2.43391 0.37775 -1.15295 2.09378 -0.00616 -3.11073 1.10078 -2.06535 -2.25792 0.85914 -0.04319 3.12918 -2.96747 0.20490 -1.16841 2.97775 0.97495 0.90898 -1.22804 3.05234 3.00230 0.86527 -1.13753 -2.95621 0.22520 1.21676 -1.88501 -0.88588 2.29554 3.03874 0.94538 -1.15767 -1.13925 3.05058 0.94752 0.92712 -1.16624 3.01389 -0.16912 3.10360 2.86787 -0.14259 -0.01764 3.09687 -3.05901 0.05550 0.23251 -2.88521 -3.04074 0.12473 0.00518 -3.13747 3.12311 -0.01954 -3.12233 -0.01836 0.04583 -3.13339 3.07612 -0.02771 -0.06444 3.11492 2.66247 0.53609 -1.51549 -0.51027 -2.63665 1.59496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001587 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511983e-08 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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 16 17 18 19 20 20 20 13 16 17 9 11 15 29 15 19 14 19 28 10 15 21 12 22 23 13 16 24 25 26 14 17 18 18 27 20 30 31 32 2.142 2.1388 2.1513 1.4911 1.3973 1.4064 0.9954 1.2422 1.2594 1.422 1.4097 1.0232 1.5503 1.5291 1.1059 1.5415 1.1067 1.1063 1.4266 1.4217 1.1045 1.103 1.1054 1.4249 1.4222 1.4097 1.4075 1.0912 1.5232 1.1044 1.1005 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 15 14 14 19 4 4 4 10 10 15 9 9 9 12 12 22 4 4 13 10 10 10 24 24 25 1 1 11 8 8 13 5 5 6 2 2 11 3 3 14 16 16 17 7 7 8 19 19 19 30 30 31 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 29 19 28 28 10 15 21 15 21 21 12 22 23 22 23 23 13 16 16 24 25 26 25 26 26 11 14 14 13 17 17 6 9 9 11 18 18 14 18 18 17 27 27 8 20 20 30 31 32 31 32 32 116.9616 109.2243 123.57 117.5958 117.7041 110.4695 107.3085 109.8124 111.1899 109.4592 108.5558 114.1691 107.0524 107.23 110.3586 110.5342 107.1866 122.8206 118.724 118.1907 110.2056 111.0161 111.4934 108.2607 107.7155 108.022 118.9008 119.3136 121.3623 121.4945 120.6337 117.8575 122.9182 108.3433 128.6987 120.433 118.4692 121.0802 120.3523 118.1278 121.52 119.46 120.0668 120.4377 122.3899 123.4326 114.1524 113.2164 108.8504 109.1226 109.3535 108.2453 107.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 29 29 19 19 28 28 14 14 28 28 4 4 4 15 15 15 21 21 21 4 4 10 10 21 21 9 9 9 22 22 22 23 23 23 4 4 16 16 4 4 13 13 1 1 11 11 8 8 13 13 2 2 11 11 3 3 14 14 7 7 7 8 8 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 9 9 9 11 11 15 15 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 10 15 21 13 16 6 9 13 17 13 17 7 20 7 20 12 22 23 12 22 23 12 22 23 5 6 5 6 5 6 24 25 26 24 25 26 24 25 26 1 14 1 14 2 18 2 18 8 17 8 17 3 18 3 18 17 27 17 27 16 27 16 27 30 31 32 30 31 -99.2 139.4378 21.6265 -66.0536 119.9692 -0.3475 -178.2376 63.0567 -118.3514 -129.3952 49.1967 -2.4764 179.2867 -170.012 11.7511 -66.95 170.6038 55.8501 52.0826 -70.3637 174.8826 172.0133 49.567 -65.1867 -169.3962 12.8734 69.6954 -108.035 -50.7701 131.4995 174.1224 54.1833 -66.313 -65.256 174.8049 54.3086 53.1389 -66.8001 172.7035 -9.702 177.8172 164.3056 -8.1752 -1.0076 177.443 -175.2659 3.1846 13.3287 -165.301 -174.2209 7.1495 0.2973 -179.7607 178.9393 -1.1188 -178.8953 -1.0524 2.6244 -179.5327 176.2496 -1.5852 -3.6936 178.4717 152.5227 30.6877 -86.8606 -29.2613 -151.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 602.8461100000002 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083595 0.000000 6.129931 5.965024 0.000000 3.192157 3.229055 6.254906 0.000000 3.864145 6.011621 8.352946 3.499228 0.000000 3.265232 5.813211 8.513133 2.784699 2.274702 0.000000 4.157595 7.208621 4.178835 5.782191 6.026198 6.792279 0.000000 3.242719 6.284300 3.268410 4.820530 6.265780 6.231921 2.356059 0.000000 3.673486 3.713143 7.012917 1.418832 2.366703 2.435404 5.948875 5.533814 0.000000 5.159420 3.421199 7.962846 2.406455 3.242045 3.287843 7.312956 6.901814 1.529645 0.000000 3.054853 3.067586 4.883568 1.371684 4.250077 3.892001 4.803017 3.695034 2.378225 3.434179 0.000000 5.689721 3.997060 8.916301 2.935910 4.071740 3.306889 8.457851 7.745560 2.558327 1.524891 4.188258 0.000000 2.119495 4.374430 4.388398 2.395406 4.450643 4.162814 3.709900 2.425182 3.226964 4.558837 1.392172 5.323276 0.000000 3.075860 4.882541 3.084217 3.666149 5.616898 5.537983 3.011085 1.401936 4.462049 5.714723 2.411258 6.570877 1.394901 0.000000 3.324126 5.191320 7.951344 2.386936 1.356862 1.222826 6.184685 5.906956 1.513728 2.533980 3.397460 3.093158 3.788495 5.109885 0.000000 4.374021 2.093454 4.336037 2.387124 5.291419 5.121832 5.267368 4.191611 3.217487 3.823350 1.392221 4.636843 2.416042 2.789685 4.519986 0.000000 4.389117 4.337624 2.100503 4.155940 6.443234 6.464551 3.702652 2.418969 4.962605 5.959282 2.784274 6.868555 2.416002 1.394818 5.918466 2.415903 0.000000 4.909194 3.014462 3.009361 3.660752 6.303995 6.290701 4.800894 3.695055 4.455220 5.147181 2.411327 6.028238 2.789802 2.415928 5.673476 1.394854 1.394810 0.000000 3.784233 7.226395 3.815875 5.691052 6.418532 6.774629 1.226691 1.397153 6.127451 7.541750 4.648081 8.529572 3.383073 2.514880 6.349522 5.168538 3.376211 4.646844 0.000000 4.610514 8.615838 4.649457 6.953523 7.569419 7.784514 2.381997 2.402899 7.451876 8.909302 5.962195 9.809625 4.621522 3.768781 7.511879 6.532079 4.613141 5.959275 1.508158 0.000000 3.787425 3.799687 6.489630 2.073934 2.392901 3.233746 5.230254 5.167118 1.099866 2.145577 2.427122 3.485205 3.102193 4.127220 2.119748 3.089028 4.549563 4.117378 5.585964 6.985092 0.000000 5.702232 4.317758 8.690956 3.330135 2.973159 3.560162 7.668125 7.555661 2.128375 1.099820 4.310810 2.113215 5.304534 6.444575 2.694029 4.727552 6.733176 5.978686 8.036483 9.406895 2.464291 0.000000 5.759387 2.651428 7.633826 2.810582 4.093947 4.298450 7.438918 7.032952 2.209335 1.080996 3.516173 2.165421 4.772535 5.750855 3.488506 3.492327 5.738456 4.742603 7.701971 9.130902 2.471291 1.709157 0.000000 6.775389 4.299828 9.665876 3.931663 4.896957 4.319401 9.385495 8.723451 3.495505 2.158017 5.097472 1.095011 6.308096 7.499835 4.071791 5.341801 7.671133 6.707508 9.505560 10.821332 4.291459 2.449282 2.442971 0.000000 5.506079 3.618342 8.503999 2.659389 4.680198 3.524374 8.421136 7.416606 2.844922 2.178141 3.842419 1.094065 5.008688 6.218675 3.505264 4.236892 6.472708 5.615722 8.346576 9.580984 3.824672 3.046326 2.590736 1.768576 0.000000 5.576421 5.003157 9.532721 3.325544 3.750489 2.724174 8.677646 8.013496 2.838861 2.180874 4.679175 1.093854 5.624712 6.959651 2.794536 5.371344 7.445979 6.756525 8.735824 9.936208 3.834025 2.445082 3.073285 1.763907 1.775406 0.000000 5.997246 3.062527 3.050397 4.539023 7.192015 7.242850 5.558465 4.572816 5.266875 5.738274 3.397420 6.607989 3.877873 3.402493 6.584468 2.154975 2.156483 1.088072 5.456989 6.727906 4.901399 6.551107 5.156391 7.156837 6.185290 7.437763 0.000000 3.425673 6.770803 3.657098 5.219883 6.862879 6.530057 3.214543 1.017670 6.091302 7.457454 4.165716 8.144441 2.899304 2.044516 6.382924 4.705021 2.988714 4.232139 2.071786 2.472991 5.873647 8.177531 7.635218 9.145393 7.711481 8.367972 5.083828 0.000000 4.088917 6.938097 9.062591 4.252534 0.980928 2.402357 6.432391 6.731201 3.244247 4.079011 5.028616 4.699375 5.072361 6.236375 1.948320 6.159316 7.181758 7.148454 6.798634 7.815001 3.353895 3.752458 4.996059 5.511918 5.308572 4.178346 8.075053 7.263105 0.000000 5.275050 8.807549 4.252887 7.413938 8.416784 8.491293 3.123758 2.625913 8.058168 9.470856 6.320854 10.329204 5.025770 3.981300 8.245184 6.733759 4.603207 5.994630 2.145314 1.093716 7.622514 10.052348 9.616366 11.325307 10.006110 10.524618 6.658299 2.449236 8.718455 0.000000 5.361541 9.360989 5.258316 7.724965 7.966563 8.424134 2.509348 3.334781 8.074298 9.528312 6.758850 10.516376 5.450441 4.620972 8.079986 7.307402 5.387203 6.711477 2.141588 1.093547 7.510179 9.931002 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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 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 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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 1.03866 0.96655 1.08249 0.71418 1.02704 0.78944 0.32545 0.79119 0.04349 0.02055 0.02815 1.03726 0.96576 0.87982 0.90585 1.05291 0.51236 0.57406 0.82724 0.01932 0.02476 0.02613 1.03592 0.96662 0.76367 1.01662 1.05269 0.36429 0.73824 0.82434 0.01393 0.03490 0.02868 1.13217 0.85953 0.93087 0.90557 1.04786 1.30248 1.13782 0.21176 0.42316 0.31741 1.13229 0.85943 0.95205 0.86654 1.26038 1.04006 1.17764 0.49480 0.22898 0.37387 1.13250 0.85915 0.97658 0.84249 1.01835 1.26731 1.10810 0.34204 0.39257 0.24611 1.13247 0.85922 0.97462 0.84151 1.19753 1.14409 1.05824 0.39185 0.39058 0.20759 1.15908 0.83112 0.81705 0.72703 1.06669 1.09471 0.98527 0.28289 0.32726 0.19420 1.17434 0.81397 0.74643 0.57362 0.91256 0.87043 0.81215 0.06349 0.04766 0.06774 1.17424 0.81413 0.72892 0.60735 0.85733 0.92463 0.90619 0.06400 0.17968 0.14715 1.17431 0.81385 0.76972 0.25985 0.81301 0.92270 0.84937 -0.02051 -0.39833 0.11790 1.17419 0.81438 0.72416 0.68069 0.89770 0.93540 0.89872 0.17736 0.22211 0.15598 1.17446 0.81374 0.73785 0.77647 0.93408 0.80624 0.82366 0.24761 0.07983 0.28129 1.17427 0.81397 0.75988 0.28549 0.87748 0.88844 0.84932 -0.21450 -0.27520 0.10916 1.17457 0.81386 0.81041 0.21659 0.73761 0.90967 0.82100 0.19169 0.12987 0.07409 1.17444 0.81386 0.73886 0.74929 0.87160 0.87148 0.83010 0.18052 0.08664 0.28898 1.17447 0.81381 0.74042 0.75227 0.82802 0.91147 0.82228 0.08918 0.16647 0.27567 1.17435 0.81398 0.75831 0.49071 0.89585 0.95034 0.78942 -0.16479 0.19184 0.18978 1.17455 0.81416 0.79540 0.21510 0.83778 0.79211 0.85782 0.11006 0.13008 0.06269 1.17415 0.81426 0.72819 0.71198 0.89720 0.92159 0.94193 0.17125 0.19148 0.25059 0.51479 0.21651 0.51524 0.26158 0.51838 0.25561 0.51499 0.27279 0.51193 0.24135 0.51455 0.24837 0.51322 0.20779 0.49379 0.16982 0.47681 0.13599 0.51075 0.24946 0.50772 0.22534 0.50994 0.24447 0.3246 -0.2110 -0.7345 0.8303 -146.2248 -147.2382 -168.4318 0.9728 -21.2870 -3.2537 7.7401 6.7267 -14.4668 0.9728 -21.2870 -3.2537 -51.1163 192.0584 13.7369 -47.1139 46.2225 4.7957 -30.4058 45.5951 23.0582 -30.9771 -7062.9504 -3922.2909 -734.4192 110.7870 -179.7750 -1.0257 179.3786 -37.6451 164.9683 -1787.3708 -1451.1057 -845.5339 39.3941 -75.2781 20.3433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602.8461100000002 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.143083 0.000000 6.173990 6.092010 0.000000 3.304143 3.236356 6.382278 0.000000 4.274372 6.510851 9.252638 3.657653 0.000000 3.929624 5.608260 8.924533 2.799028 2.328060 0.000000 3.473987 7.055411 4.897898 5.145287 5.981996 6.659118 0.000000 3.301071 6.405337 3.295143 4.960288 6.950864 6.835635 2.339982 0.000000 3.491244 4.248193 7.206849 1.491124 2.381094 2.501240 4.974422 5.457138 0.000000 4.996715 4.049326 7.825059 2.498733 2.990573 3.480143 5.893182 6.548509 1.550288 0.000000 3.094683 3.110599 4.986340 1.397314 4.687889 4.055842 4.312088 3.789754 2.462781 3.369103 0.000000 6.008315 4.035199 8.856808 3.113920 3.597510 3.503682 7.349041 7.773911 2.595469 1.541489 4.233652 0.000000 2.142036 4.439461 4.448667 2.479600 4.985509 4.576371 3.185022 2.483807 3.164380 4.332779 1.426565 5.402741 0.000000 3.099564 4.983817 3.121289 3.778002 6.303140 5.999496 2.873620 1.421960 4.470932 5.465291 2.486216 6.592170 1.424899 0.000000 3.648798 5.375933 8.440738 2.432733 1.406411 1.242195 5.831381 6.337638 1.529067 2.540693 3.619242 3.003591 4.112064 5.512725 0.000000 4.407847 2.138785 4.410918 2.425483 5.899358 5.200153 5.075133 4.267057 3.546125 3.981599 1.421654 4.648377 2.443838 2.845433 4.813569 0.000000 4.411423 4.403137 2.151258 4.232820 7.216932 6.794855 3.940652 2.470912 5.111542 5.818725 2.836369 6.819054 2.438588 1.422167 6.328048 2.433076 0.000000 4.938323 3.071795 3.076355 3.724571 7.065689 6.468698 4.942433 3.765875 4.761220 5.216414 2.465231 5.995370 2.824565 2.469134 6.054591 1.409659 1.407511 0.000000 3.513668 7.274483 4.243734 5.519346 6.796931 7.123262 1.259386 1.409741 5.649424 6.698650 4.515836 8.069757 3.200125 2.495244 6.464975 5.170989 3.578352 4.807262 0.000000 4.530267 8.732277 4.957497 6.948423 7.983048 8.337349 2.453578 2.462677 7.063865 8.163442 5.967922 9.538813 4.597863 3.817972 7.740762 6.607461 4.796472 6.126392 1.523213 0.000000 3.027934 4.839686 6.769174 2.136447 2.551505 3.232521 3.968193 4.771859 1.105927 2.183756 2.544005 3.531494 2.785214 3.969766 2.153460 3.718405 4.777002 4.701917 4.756345 6.149393 0.000000 5.387918 5.089639 8.442621 3.424826 2.726754 3.930715 5.961267 6.986454 2.152749 1.106668 4.215506 2.188118 4.961019 6.050149 2.833901 4.910523 6.510542 6.047588 6.917290 8.324661 2.409939 0.000000 5.258896 3.458198 7.102343 2.677330 3.978122 4.382230 5.654975 6.226572 2.154837 1.106296 3.125877 2.190076 4.155083 5.073967 3.472487 3.406075 5.205970 4.516653 6.434503 7.938042 2.515034 1.781047 0.000000 7.001317 4.304356 9.345726 4.055310 4.459872 4.585878 8.020800 8.528491 3.540249 2.184528 5.022582 1.104484 6.233865 7.319086 4.049637 5.217375 7.404758 6.488788 8.797050 10.286435 4.353650 2.564627 2.490008 0.000000 5.932755 3.283305 8.517286 2.777560 4.193760 3.461412 7.537177 7.623187 2.823176 2.193698 3.891315 1.102994 5.186047 6.357002 3.261940 4.148970 6.472181 5.530477 8.106660 9.582152 3.862171 3.107466 2.588267 1.788834 0.000000 6.182808 4.995984 9.705246 3.622766 3.153613 3.085442 7.823536 8.336493 2.924446 2.201554 4.898177 1.105429 5.947241 7.237245 2.746158 5.507532 7.617418 6.882964 8.564748 9.980066 3.869291 2.514989 3.113735 1.784627 1.786901 0.000000 6.022585 3.119652 3.124691 4.596067 7.999064 7.358253 5.862396 4.643429 5.648449 5.906355 3.451306 6.551898 3.915375 3.456287 6.970877 2.172374 2.174393 1.091208 5.695497 6.943676 5.660038 6.758035 5.103671 6.912293 6.026582 7.508180 0.000000 3.995626 6.939298 3.046999 5.723477 7.871848 7.589898 3.225368 1.023191 6.358673 7.469109 4.514464 8.631657 3.266235 2.101627 7.195798 4.832855 2.781547 4.137005 2.091765 2.565241 5.736827 7.960059 7.125922 9.393376 8.398543 9.203538 4.883190 0.000000 4.759693 7.272810 10.094940 4.390257 0.995358 2.411415 6.741351 7.668432 3.259525 3.862576 5.486274 4.209519 5.740936 7.082775 1.972461 6.725610 8.049534 7.913211 7.505993 8.604781 3.491672 3.598346 4.898487 5.062981 4.759724 3.544712 8.855999 8.552408 0.000000 5.175389 8.973785 4.520660 7.475122 8.868374 9.029048 3.326072 2.614374 7.770548 8.866143 6.377463 10.195081 5.025188 4.017670 8.504630 6.843826 4.774213 6.169386 2.205907 1.104358 6.924767 9.120568 8.566586 10.935342 10.144696 10.693626 6.879087 2.284989 9.500947 0.000000 5.288749 9.351162 5.517559 7.589908 8.332530 8.953293 2.631589 3.333937 7.537677 8.522104 6.643406 9.967622 5.337914 4.586320 8.246076 7.265855 5.484486 6.782828 2.148168 1.100542 6.543214 8.559577 8.269278 10.651445 10.112903 10.411692 7.562535 3.530045 8.970978 1.798986 0.000000 4.266429 9.171465 5.812046 7.082084 7.822778 8.126638 2.954578 2.978814 7.158775 8.385082 6.246042 9.715252 4.832604 4.294674 7.624387 7.055008 5.441086 6.724099 2.155729 1.105997 6.269396 8.526932 8.300156 10.538439 9.760373 10.045679 7.613788 3.060802 8.336243 1.790992 1.784228 0.000000 0.1423617 0.1054065 0.0652419 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10011 NPrTT= 49552 LenC2= 9012 LenP2D= 28866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 4.16D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -852.938277772496 -852.401099897286 0.537177875211 -852.998550505158 -0.597450607872 -853.207394541932 -0.208844036774 -853.304066730194 -0.096672188262 -853.329105558144 -0.025038827950 -853.332397674930 -0.003292116786 -853.332987695066 -0.000590020136 -853.333022493858 -0.000034798792 -853.333027638343 -0.000005144485 -853.333029165025 -0.000001526682 -853.333029357851 -0.000000192826 -853.333029384934 -0.000000027083 -853.333029388567 -0.000000003633 -853.333029389235 -0.000000000668 -853.333029389314 -0.000000000079 -853.333029389306 0.000000000008 -853.333029389339 -0.000000000034 -853.333029389 18 8.268893291670e+02 -4.907512491861e+03 1.763498894677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950822. IVT= 176379 IEndB= 176379 NGot= 2818572288 MDV= 2483547529 LenX= 2483547529 LenY= 2483495559 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.27723247e-01 -8.30171075e-02 -2.88985834e-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 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007283605 0.003360619 -0.003743480 -0.004435876 -0.017934560 -0.002633526 0.012285503 -0.001967854 0.001035979 -0.001845477 -0.007838651 -0.033475983 0.003403137 0.002973063 0.030617205 -0.015365640 0.016576782 -0.032233908 -0.023101907 -0.006993243 0.042627800 0.008047624 0.006484006 -0.007874011 -0.008775482 -0.004185370 0.030952621 -0.025165122 0.023736673 0.008762987 -0.011838186 0.003990194 -0.000310013 -0.001470619 -0.005172297 -0.004241138 -0.000664769 0.008826781 -0.003468468 0.011981795 0.009126030 0.006611459 0.001408266 -0.017372154 0.001541077 0.007684545 -0.010241237 0.002927366 -0.003281385 -0.011890316 0.003430371 0.001642953 -0.014365526 0.003319703 0.018149324 0.004063462 -0.030977898 0.005852033 0.002256763 -0.002945549 0.003585987 0.000638293 0.004690951 -0.001442378 0.006444356 0.007189485 0.010202790 -0.008030495 -0.000044238 -0.005501893 -0.004028580 0.001662977 0.002618281 -0.001403936 -0.005543415 -0.000933379 0.005716858 -0.003164676 0.000271747 -0.002349282 0.000693128 0.006206916 0.002945026 -0.003358635 -0.003175978 0.011087894 -0.002821715 0.005891373 -0.002256231 -0.005459095 0.000429069 0.001855790 0.002812481 0.000053144 0.005947143 -0.006579843 0.042627800 0.011523296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.366152673486 -853.366164111113 -0.000011437628 -853.366163989631 0.000000121483 -853.366164161864 -0.000000172233 -853.366164170351 -0.000000008487 -853.366164174837 -0.000000004487 -853.366164174982 -0.000000000145 -853.366164175049 -0.000000000067 -853.366164175063 -0.000000000014 -853.366164175 9 8.255683019074e+02 -4.861097288765e+03 1.741189949962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950822. IVT= 176379 IEndB= 176379 NGot= 2818572288 MDV= 2483547529 LenX= 2483547529 LenY= 2483495559 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.818094 -18.805768 -18.776066 -18.749154 -14.053253 -10.045809 -10.021037 -10.003744 -9.991713 -9.987638 -9.981856 -9.981409 -9.977626 -9.947703 -9.914174 -9.912662 -9.885072 -1.025528 -0.986375 -0.965179 -0.945792 -0.880254 -0.814900 -0.749150 -0.734500 -0.720516 -0.687813 -0.663969 -0.658443 -0.644808 -0.641293 -0.584569 -0.578128 -0.566923 -0.546173 -0.544152 -0.501958 -0.475988 -0.465161 -0.461420 -0.438305 -0.429164 -0.422995 -0.415049 -0.410537 -0.398339 -0.393526 -0.384397 -0.372498 -0.369708 -0.357265 -0.350759 -0.348567 -0.344451 -0.338653 -0.330557 -0.323962 -0.315297 -0.306455 -0.298797 -0.287370 -0.283658 -0.262978 -0.261064 -0.248175 -0.246826 -0.242194 -0.241418 -0.236835 -0.223239 -0.218712 -0.214841 -0.111946 -0.080235 -0.076345 -0.068886 -0.063833 -0.059143 -0.035260 0.004496 0.013947 0.027339 0.029519 0.034592 0.039001 0.042242 0.047373 0.052995 0.059211 0.061845 0.065309 0.092133 0.109548 0.111565 0.118819 0.124940 0.127747 0.135391 0.142930 0.148883 0.154625 0.159365 0.161105 0.167199 0.173545 0.174881 0.194503 0.196439 0.200535 0.205831 0.216195 0.220908 0.242073 0.243088 0.250634 0.263689 0.269310 0.276020 0.290380 0.296341 0.304304 0.307409 0.314954 0.320488 0.330261 0.334073 0.342374 0.349981 0.352099 0.362720 0.367634 0.375183 0.382108 0.391541 0.400877 0.404048 0.411178 0.415610 0.424158 0.426860 0.439841 0.446025 0.459699 0.466259 0.474786 0.478717 0.488700 0.506033 0.508501 0.532381 0.540820 0.555312 0.580013 0.584332 0.602396 0.613117 0.619683 0.632384 0.658657 0.673650 0.680250 0.705035 0.730680 0.750848 0.768004 0.778020 0.787553 0.801578 0.812366 0.818020 0.824982 0.852712 0.873058 0.886917 0.897658 0.898830 0.911695 0.932720 0.948331 0.961418 0.972364 0.991004 0.998520 1.023432 1.033791 1.057432 1.071582 1.078802 1.082615 1.099044 1.104402 1.112959 1.160430 1.161063 1.184532 1.215634 1.229093 1.273915 1.285987 1.319033 1.335974 1.365107 1.456874 1.628598 1.662899 1.710321 1.769949 12.577276 13.642236 14.345761 22.251534 22.383287 22.402245 22.509982 22.545572 22.555153 22.597296 22.603910 22.632975 22.652144 22.656338 22.762495 31.492708 41.453378 41.529034 41.544378 41.554190 29.116123 29.116250 29.116650 29.117179 22.044865 15.956693 15.958940 15.956193 15.956404 15.958363 15.956342 15.956212 15.956261 15.954092 15.954998 15.957572 15.957172 2.499746 2.510653 2.454631 2.865611 2.053488 1.605606 1.541749 1.423327 1.398599 1.339221 1.347034 0.572941 1.081615 1.268224 1.656803 1.490016 1.459399 1.572733 1.523371 1.584504 1.379924 1.395955 1.642080 1.456540 1.385959 1.627036 1.977663 1.149008 1.123176 1.109339 1.312175 1.301442 1.512659 2.056782 2.041487 1.395784 1.209883 1.193082 1.441921 1.324312 1.378040 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2.852708 2.597387 2.288133 2.260108 2.614100 2.563832 2.726768 2.901422 2.912342 2.798533 2.482134 2.406810 2.703960 2.796358 2.843808 2.647660 2.769501 2.605501 2.756978 2.601234 2.670543 2.638152 2.841557 2.716243 2.703387 2.765754 2.404913 2.421127 2.179149 2.170728 2.834721 2.783603 2.816047 3.882499 4.862212 5.113736 5.174025 5.405379 2.813658 2.953616 3.067090 57.384166 57.406432 57.404550 57.365345 57.373795 57.394703 57.385321 57.392871 57.370080 57.368792 57.351152 57.379852 80.072768 105.853398 105.840920 105.843132 105.840724 8.255683019073D+02 PT11605.500S 2017-04-30T23:54:47.000+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 I I I O O O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.172807 0.174522 0.160120 -0.268628 -0.386035 -0.185207 -0.197699 -0.485297 -0.082394 -0.403617 0.698116 -0.680676 -0.675231 0.731705 0.120637 -0.605769 -0.574051 -0.089776 0.210262 -0.802608 0.268698 0.223183 0.226013 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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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.03868 0.96531 1.08015 0.71592 1.02404 0.80837 0.33543 0.77658 0.03519 0.01861 0.02944 1.03654 0.96182 0.85457 0.90898 1.05936 0.50999 0.59333 0.84545 0.01886 0.02854 0.02880 1.03715 0.96472 0.76687 1.00275 1.05641 0.38993 0.73604 0.84435 0.01412 0.03069 0.02607 1.13233 0.85937 0.94214 0.91943 1.05528 1.22645 1.14829 0.25702 0.35970 0.36502 1.13237 0.85937 0.95358 0.89265 1.20606 1.05317 1.18392 0.44215 0.27819 0.41486 1.13256 0.85910 0.98124 0.85191 1.06775 1.23790 1.06390 0.35183 0.42427 0.21799 1.13253 0.85917 0.97585 0.85953 1.14239 1.16455 1.06896 0.31234 0.40651 0.29522 1.15915 0.83110 0.82138 0.74726 0.99523 1.06533 1.05744 0.22983 0.29027 0.29134 1.17447 0.81391 0.74641 0.61323 0.92323 0.81766 0.80072 0.10436 0.06509 0.05257 1.17430 0.81421 0.72761 0.63109 0.87470 0.90568 0.87796 0.06635 0.16379 0.14272 1.17440 0.81394 0.76789 0.30325 0.80216 0.90540 0.83384 -0.02578 -0.32943 0.14996 1.17422 0.81438 0.72334 0.69733 0.86922 0.91981 0.92432 0.14628 0.20693 0.20581 1.17450 0.81383 0.73424 0.76531 0.91018 0.78975 0.82891 0.21108 0.11294 0.28355 1.17434 0.81405 0.75851 0.30702 0.85848 0.88094 0.83960 -0.20623 -0.33973 0.13170 1.17468 0.81387 0.80987 0.25031 0.76929 0.82118 0.83012 0.16877 0.13303 0.07483 1.17452 0.81388 0.73881 0.75788 0.84946 0.85812 0.82335 0.16348 0.09641 0.29544 1.17452 0.81388 0.73956 0.74567 0.80347 0.89350 0.83046 0.15154 0.13131 0.29435 1.17438 0.81403 0.75864 0.49925 0.88389 0.95871 0.77843 -0.14548 0.18202 0.19483 1.17462 0.81415 0.79609 0.25231 0.87503 0.79228 0.78778 0.06559 0.11692 0.10402 1.17418 0.81432 0.72611 0.71919 0.87447 0.91660 0.94931 0.15342 0.19799 0.24561 0.50793 0.20274 0.50938 0.25453 0.51132 0.25583 0.51051 0.27270 0.50741 0.24201 0.51156 0.26492 0.51065 0.21319 0.48905 0.19241 0.47226 0.14452 0.50898 0.26948 0.50403 0.23198 0.50249 0.23734 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 I I I O O O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.172298 0.153765 0.130910 -0.265037 -0.416327 -0.188456 -0.217044 -0.488327 -0.111649 -0.378414 0.604370 -0.681657 -0.624308 0.781324 0.154059 -0.571361 -0.578251 -0.098710 0.221216 -0.771196 0.289330 0.236092 0.232845 0.216794 0.250575 0.223524 0.276157 0.318543 0.383221 0.221542 0.263996 0.260177 0.00000 9.71514802e-01 1.41589276e-01 1.81715583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4693 0.3599 0.4619 2.5378 -134.9760 -148.0629 -172.2597 -0.7281 -15.7580 -3.0411 16.7902 3.7033 -20.4935 -0.7281 -15.7580 -3.0411 7.6779 219.1598 176.7070 -49.1911 93.2328 73.5283 -10.2022 54.5725 41.6823 -11.5924 -6796.1963 -4295.8966 -947.6293 194.2390 -143.2082 131.0503 -164.6012 -59.7044 -132.2063 -1729.5321 -1499.7642 -969.0968 -13.8602 -2.0293 118.0527 0 -853.3661642 4.841E-9 1.374E-5 12.4830858,2.7533193,-15.2364051,-0.541303,-11.7157024,-2.2610056 C01 [X(C12H12I3N1O4)] 0.9715148 0.1415893 0.1817156 @ 0.000004083 -0.000005151 -0.000013338 -0.000012547 -0.000005251 0.000022493 -0.000000644 -0.000012060 0.000013268 0.000009124 -0.000004860 -0.000008305 0.000009086 -0.000012972 -0.000019115 -0.000007569 -0.000015811 -0.000009173 0.000012315 0.000000722 -0.000022833 0.000005810 -0.000000507 -0.000000176 -0.000024681 -0.000009129 0.000043315 0.000013975 0.000017013 -0.000024111 0.000000980 0.000029419 0.000005031 0.000006110 0.000008341 0.000008235 -0.000030455 -0.000010698 -0.000002410 0.000008024 -0.000008167 0.000000383 0.000012076 0.000037613 -0.000010852 -0.000013300 -0.000026155 0.000017011 0.000005748 0.000001297 0.000006773 -0.000016161 -0.000013605 0.000014938 -0.000015385 -0.000011805 0.000011847 0.000014693 0.000006087 -0.000029040 0.000004830 0.000008136 -0.000006955 -0.000000908 0.000024196 0.000009787 0.000005372 0.000011609 0.000016649 -0.000003481 0.000009812 0.000013279 -0.000003124 0.000001207 0.000008101 -0.000001514 0.000015561 0.000007397 -0.000005049 -0.000006934 0.000018381 0.000002159 -0.000011070 -0.000007366 0.000007089 0.000004183 -0.000013439 0.000002769 -0.000014638 -0.000013466 0.000004976 -0.000000814 -0.000016261 0.000005600 -0.000005570 -0.000020048 602.8461100000002 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000032293 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 602.8461100000002 0 1 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21690.inp" -scrdir="/scratch/" chk=000032293-Freq.chk nprocshared=8 mem=21GB #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 000032293 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 32 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001055 0.000168 0.113074 0.026964 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.918779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.9728307688 227 513 227 72 72 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 32 32 32 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 0 602.8461100000002 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.143084 0.000000 6.173990 6.092010 0.000000 3.304143 3.236357 6.382278 0.000000 4.274372 6.510852 9.252638 3.657654 0.000000 3.929624 5.608260 8.924533 2.799028 2.328061 0.000000 3.473987 7.055411 4.897898 5.145286 5.981996 6.659117 0.000000 3.301072 6.405338 3.295143 4.960288 6.950864 6.835635 2.339982 0.000000 3.491244 4.248194 7.206849 1.491124 2.381094 2.501239 4.974422 5.457138 0.000000 4.996716 4.049326 7.825059 2.498733 2.990574 3.480143 5.893182 6.548509 1.550289 0.000000 3.094684 3.110599 4.986339 1.397314 4.687890 4.055842 4.312088 3.789754 2.462782 3.369104 0.000000 6.008315 4.035199 8.856808 3.113921 3.597511 3.503683 7.349041 7.773911 2.595470 1.541489 4.233653 0.000000 2.142037 4.439461 4.448666 2.479600 4.985510 4.576371 3.185022 2.483806 3.164380 4.332780 1.426565 5.402742 0.000000 3.099564 4.983818 3.121288 3.778002 6.303140 5.999496 2.873620 1.421960 4.470932 5.465291 2.486215 6.592171 1.424899 0.000000 3.648798 5.375933 8.440738 2.432732 1.406412 1.242194 5.831381 6.337637 1.529067 2.540693 3.619242 3.003591 4.112064 5.512725 0.000000 4.407847 2.138786 4.410918 2.425483 5.899359 5.200153 5.075132 4.267057 3.546125 3.981600 1.421653 4.648378 2.443838 2.845432 4.813568 0.000000 4.411424 4.403138 2.151257 4.232820 7.216933 6.794855 3.940651 2.470913 5.111542 5.818725 2.836369 6.819055 2.438588 1.422168 6.328048 2.433076 0.000000 4.938323 3.071795 3.076355 3.724571 7.065689 6.468698 4.942432 3.765876 4.761220 5.216414 2.465230 5.995370 2.824565 2.469134 6.054591 1.409659 1.407512 0.000000 3.513668 7.274483 4.243734 5.519345 6.796931 7.123261 1.259387 1.409740 5.649423 6.698650 4.515835 8.069757 3.200125 2.495244 6.464975 5.170988 3.578352 4.807262 0.000000 4.530268 8.732279 4.957497 6.948423 7.983049 8.337349 2.453579 2.462677 7.063865 8.163442 5.967922 9.538814 4.597863 3.817972 7.740763 6.607461 4.796472 6.126392 1.523214 0.000000 3.027933 4.839687 6.769174 2.136447 2.551506 3.232521 3.968192 4.771858 1.105927 2.183757 2.544005 3.531494 2.785214 3.969766 2.153460 3.718405 4.777002 4.701917 4.756344 6.149393 0.000000 5.387918 5.089641 8.442621 3.424826 2.726754 3.930715 5.961267 6.986454 2.152749 1.106669 4.215506 2.188119 4.961020 6.050150 2.833902 4.910524 6.510543 6.047588 6.917290 8.324662 2.409940 0.000000 5.258896 3.458199 7.102343 2.677330 3.978122 4.382229 5.654974 6.226572 2.154837 1.106295 3.125877 2.190076 4.155083 5.073967 3.472486 3.406076 5.205970 4.516653 6.434503 7.938042 2.515034 1.781047 0.000000 7.001318 4.304357 9.345726 4.055311 4.459872 4.585878 8.020800 8.528492 3.540250 2.184528 5.022582 1.104484 6.233866 7.319086 4.049638 5.217376 7.404759 6.488788 8.797051 10.286436 4.353651 2.564627 2.490008 0.000000 5.932755 3.283304 8.517286 2.777561 4.193760 3.461412 7.537177 7.623186 2.823177 2.193698 3.891315 1.102994 5.186047 6.357002 3.261940 4.148970 6.472181 5.530476 8.106660 9.582152 3.862171 3.107466 2.588267 1.788835 0.000000 6.182808 4.995984 9.705245 3.622765 3.153613 3.085442 7.823535 8.336493 2.924446 2.201553 4.898177 1.105429 5.947241 7.237244 2.746158 5.507531 7.617418 6.882963 8.564747 9.980067 3.869291 2.514989 3.113734 1.784627 1.786901 0.000000 6.022585 3.119652 3.124691 4.596067 7.999064 7.358253 5.862396 4.643429 5.648450 5.906356 3.451306 6.551898 3.915375 3.456287 6.970877 2.172375 2.174393 1.091208 5.695497 6.943677 5.660038 6.758036 5.103672 6.912293 6.026582 7.508180 0.000000 3.995626 6.939299 3.046999 5.723476 7.871848 7.589897 3.225369 1.023192 6.358673 7.469109 4.514463 8.631658 3.266235 2.101628 7.195798 4.832855 2.781547 4.137005 2.091766 2.565241 5.736827 7.960060 7.125923 9.393377 8.398543 9.203538 4.883191 0.000000 4.759693 7.272811 10.094941 4.390258 0.995359 2.411415 6.741351 7.668432 3.259526 3.862577 5.486275 4.209520 5.740937 7.082776 1.972462 6.725610 8.049535 7.913212 7.505993 8.604782 3.491673 3.598347 4.898487 5.062982 4.759725 3.544712 8.856000 8.552408 0.000000 5.175389 8.973786 4.520660 7.475121 8.868373 9.029047 3.326072 2.614374 7.770548 8.866143 6.377462 10.195081 5.025188 4.017670 8.504629 6.843826 4.774213 6.169386 2.205907 1.104357 6.924766 9.120568 8.566586 10.935342 10.144696 10.693625 6.879087 2.284989 9.500947 0.000000 5.288750 9.351163 5.517560 7.589908 8.332531 8.953293 2.631590 3.333937 7.537678 8.522105 6.643406 9.967623 5.337915 4.586321 8.246077 7.265855 5.484486 6.782829 2.148169 1.100541 6.543214 8.559578 8.269279 10.651446 10.112903 10.411692 7.562536 3.530046 8.970979 1.798985 0.000000 4.266430 9.171466 5.812046 7.082084 7.822779 8.126639 2.954579 2.978814 7.158775 8.385082 6.246042 9.715253 4.832604 4.294675 7.624387 7.055007 5.441086 6.724100 2.155729 1.105996 6.269396 8.526933 8.300157 10.538439 9.760374 10.045679 7.613788 3.060802 8.336244 1.790991 1.784227 0.000000 C12H12I3NO4 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 0 602.8461100000002 AuxInfo=1/0/N:12,20,10,18,19,17,16,9,13,14,11,15,3,2,1,8,7,5,6,4/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:32IIIOOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s10;s1s11;s8s13;s5s6s9;s2s11;s3s14;s16s17;s7s8;s19;s9;s10;s10;s12;s12;s12;s18;s8;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1423616 0.1054065 0.0652419 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= 10011 NPrTT= 49552 LenC2= 9012 LenP2D= 28866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 4.16D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -852.989411551406 -852.408142204589 0.581269346817 -853.040979178320 -0.632836973730 -853.235686820623 -0.194707642304 -853.334523382452 -0.098836561829 -853.361692254060 -0.027168871608 -853.365473904380 -0.003781650320 -853.366199961210 -0.000726056831 -853.366267794624 -0.000067833414 -853.366275846195 -0.000008051571 -853.366277873914 -0.000002027719 -853.366278052888 -0.000000178974 -853.366278066399 -0.000000013511 -853.366278070345 -0.000000003946 -853.366278071112 -0.000000000767 -853.366278071289 -0.000000000177 -853.366278071321 -0.000000000032 -853.366278071 17 8.255683120168e+02 -4.861096203037e+03 1.741188782180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340951190. IVT= 176747 IEndB= 176747 NGot= 2818572288 MDV= 2483547161 LenX= 2483547161 LenY= 2483495191 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571737 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784245. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.13D-14 1.01D-09 XBig12= 5.07D+02 7.99D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 1.29D+02 3.13D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 6.93D-01 1.06D-01. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 4.86D-04 1.57D-03. 83 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 1.08D-07 2.87D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 1.90D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 4.24D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.775 6.632 271.543 -3.380 1.500 124.397 490.081 -0.044 477.481 -10.426 -0.968 237.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2038S 2017-04-30T23:59:19.000+02:00 -18.81809 -18.80577 -18.77608 -18.74915 -14.05325 -10.04581 -10.02104 -10.00376 -9.99173 -9.98764 -9.98187 -9.98142 -9.97766 -9.94772 -9.91416 -9.91267 -9.88509 -1.02554 -0.98638 -0.96517 -0.94580 -0.88025 -0.81491 -0.74916 -0.73451 -0.72053 -0.68781 -0.66398 -0.65846 -0.64482 -0.64131 -0.58458 -0.57814 -0.56693 -0.54618 -0.54416 -0.50196 -0.47600 -0.46517 -0.46143 -0.43830 -0.42917 -0.42300 -0.41505 -0.41053 -0.39835 -0.39353 -0.38441 -0.37249 -0.36972 -0.35726 -0.35076 -0.34858 -0.34446 -0.33866 -0.33056 -0.32398 -0.31531 -0.30647 -0.29881 -0.28738 -0.28367 -0.26297 -0.26107 -0.24819 -0.24686 -0.24224 -0.24141 -0.23685 -0.22326 -0.21872 -0.21484 -0.11196 -0.08024 -0.07636 -0.06889 -0.06386 -0.05915 -0.03526 0.00452 0.01392 0.02731 0.02949 0.03457 0.03905 0.04220 0.04732 0.05288 0.05913 0.06183 0.06531 0.09212 0.10953 0.11155 0.11881 0.12493 0.12773 0.13538 0.14293 0.14887 0.15460 0.15935 0.16110 0.16719 0.17354 0.17488 0.19449 0.19638 0.20050 0.20582 0.21617 0.22090 0.24203 0.24307 0.25062 0.26368 0.26932 0.27598 0.29036 0.29631 0.30426 0.30734 0.31494 0.32048 0.33023 0.33408 0.34234 0.34997 0.35208 0.36271 0.36762 0.37516 0.38207 0.39151 0.40089 0.40405 0.41121 0.41559 0.42419 0.42685 0.43984 0.44607 0.45970 0.46624 0.47477 0.47871 0.48867 0.50604 0.50847 0.53237 0.54077 0.55531 0.58001 0.58436 0.60235 0.61312 0.61967 0.63239 0.65864 0.67364 0.68024 0.70504 0.73072 0.75087 0.76802 0.77810 0.78756 0.80158 0.81237 0.81804 0.82498 0.85270 0.87300 0.88689 0.89767 0.89882 0.91169 0.93271 0.94831 0.96141 0.97238 0.99102 0.99851 1.02342 1.03379 1.05744 1.07158 1.07880 1.08261 1.09903 1.10438 1.11293 1.16042 1.16106 1.18450 1.21560 1.22904 1.27396 1.28601 1.31903 1.33596 1.36513 1.45683 1.62859 1.66288 1.71034 1.76995 12.57734 13.64231 14.34569 22.25152 22.38328 22.40224 22.50997 22.54556 22.55514 22.59731 22.60390 22.63296 22.65213 22.65632 22.76248 31.49271 41.45338 41.52903 41.54438 41.55419 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 I I I O O O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.171866 0.154189 0.130938 -0.265079 -0.416331 -0.188528 -0.216942 -0.488037 -0.111561 -0.378325 0.604580 -0.681627 -0.623817 0.781218 0.154262 -0.572134 -0.578277 -0.098756 0.220873 -0.771220 0.289371 0.236057 0.232823 0.216794 0.250519 0.223505 0.276132 0.318545 0.383211 0.221537 0.264001 0.260213 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 I I I O O O O N C C C C C C C C C C C C 0.171866 0.154189 0.130938 -0.265079 -0.033120 -0.188528 -0.216942 -0.169492 0.177810 0.090556 0.604580 0.009192 -0.623817 0.781218 0.154262 -0.572134 -0.578277 0.177376 0.220873 -0.025469 0.00000 -9.23798575e-01 -3.38951847e-01 1.58400312e-01 2.97775446e+02 6.63208451e+00 2.71543097e+02 -3.37961955e+00 1.49985742e+00 1.24397056e+02 -5.1834 -4.1725 -0.0004 0.0003 0.0003 6.7964 18.2468 29.6980 33.4859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8375 29.6335 33.4317 45.3960 55.8005 62.4987 71.4565 76.1817 79.5638 91.2308 97.2243 108.9146 118.6226 138.6026 148.2773 161.5377 163.8264 196.0283 222.3058 238.8819 261.0748 297.6139 329.0051 341.8835 377.7626 403.6144 429.9583 458.3432 502.5203 524.0920 545.0037 559.3570 563.2488 587.7994 597.2701 639.0417 647.6850 688.7036 694.6210 728.8072 760.1175 793.6564 848.4432 871.2430 899.0079 910.9020 927.6556 976.2859 1013.9060 1020.3838 1033.8088 1038.5097 1059.0528 1080.7064 1118.3566 1208.8814 1218.2309 1229.3106 1235.4627 1261.9288 1271.3555 1313.9271 1326.7933 1348.2707 1363.2631 1384.1096 1396.0104 1405.9677 1435.0537 1447.6296 1455.9906 1467.9915 1477.9925 1482.8093 1518.6534 1541.2389 1643.1501 1691.0045 2989.1385 2991.3595 2998.5792 3029.4914 3053.4727 3079.7584 3081.6433 3099.4044 3125.3087 3188.3270 3519.0078 3519.8807 7.4283 5.7807 6.8540 8.0470 7.0477 5.2333 1.2752 3.6319 9.0427 13.8129 13.9213 2.8212 6.1299 8.2464 6.7115 3.2138 7.0956 1.9761 5.0642 3.5528 5.0329 3.9772 7.7277 4.3656 5.6557 4.9809 5.2489 3.2757 4.8288 1.6349 3.7022 2.9437 3.0112 2.6527 2.1617 7.8976 4.9759 4.5755 7.3339 6.0532 1.9286 3.0382 4.5025 1.3878 2.6632 2.9867 4.9647 2.1504 8.1128 2.3824 2.9712 1.8208 1.6620 3.2329 1.6778 1.7982 3.3328 1.3915 3.6249 1.4213 1.2674 8.8503 2.1877 2.0071 1.7973 1.2332 1.2214 3.2432 1.5271 1.0932 1.3032 1.0660 1.0408 1.0496 8.3853 7.4834 6.9335 9.5238 1.0363 1.0377 1.0610 1.0845 1.1009 1.0985 1.1000 1.1003 1.0987 1.0930 1.0643 1.0768 0.0014 0.0030 0.0045 0.0098 0.0129 0.0120 0.0038 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