Gaussian 09 GINC-KIMIK2030 CBGUSER 000211494 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 574.8360100000001 0 1 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28889.inp" -scrdir="/scratch/" chk=000211494.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211494 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 28 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 11 11 11 12 13 14 15 17 18 18 18 10 13 14 16 25 16 17 12 17 24 9 11 16 19 10 13 12 20 21 22 14 15 15 23 18 26 27 28 2.1199 2.1079 2.1075 1.3759 0.9951 1.2068 1.2075 1.4245 1.4299 1.0278 1.5125 1.5283 1.5188 1.1392 1.4038 1.4041 1.4146 1.0968 1.1004 1.1003 1.4086 1.3943 1.3928 1.0998 1.4997 1.0996 1.1039 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 12 17 9 9 9 11 11 16 8 8 10 1 1 9 8 8 8 20 20 21 7 7 10 2 2 9 3 3 12 13 13 14 4 4 5 6 6 7 17 17 17 26 26 27 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 25 17 24 24 11 16 19 16 19 19 10 13 13 9 12 12 20 21 22 21 22 22 10 14 14 9 15 15 12 15 15 14 23 23 5 8 8 7 18 18 26 27 28 27 28 28 112.748 123.2657 116.089 119.3841 110.6874 114.2828 109.5524 110.7399 107.7323 103.4189 120.4784 121.896 117.6106 120.1393 118.0662 121.7908 111.1255 112.332 110.9759 107.8192 107.9342 106.422 120.3824 121.0683 118.5052 123.5792 114.7342 121.6824 124.4301 115.1802 120.2734 120.001 120.1232 119.8721 120.041 110.1012 129.4477 121.5839 125.4855 112.9243 112.3443 109.7249 112.6609 106.8633 108.0799 106.8598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 24 24 12 12 24 24 11 11 16 16 19 19 9 9 9 16 16 16 19 19 19 9 9 11 11 19 19 8 8 13 13 8 8 10 10 1 1 9 9 7 7 10 10 2 2 9 9 3 3 12 12 6 6 6 7 7 7 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 12 12 12 12 17 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 5 8 10 14 10 14 6 18 6 18 10 13 10 13 10 13 20 21 22 20 21 22 20 21 22 4 5 4 5 4 5 1 12 1 12 2 15 2 15 7 14 7 14 3 15 3 15 14 23 14 23 13 23 13 23 26 27 28 26 27 28 6.5527 179.8778 126.3336 -56.1188 -40.7298 136.8178 -6.2515 174.6199 160.4073 -18.7213 102.1898 -76.3678 -131.962 49.4803 -16.4691 164.9733 -64.3398 56.5495 175.5497 167.8509 -71.2598 47.7404 55.4174 176.3067 -64.6931 40.3798 -147.1074 166.2004 -21.2868 -78.6388 93.874 -1.5745 179.1421 177.0436 -2.2398 -0.3648 178.8462 -178.9621 0.2489 2.5314 -175.0783 -178.1709 4.2194 -5.9254 178.1877 171.6672 -4.2197 178.9558 -0.3424 -0.3205 -179.6187 -173.9015 5.3984 2.3502 -178.3498 123.4991 4.7771 -114.1424 -57.4125 -176.1346 64.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 7875 NPrTT= 38866 LenC2= 7234 LenP2D= 23843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 3.82D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00334 0.00350 0.00445 0.00831 0.01400 0.01430 0.01502 0.01677 0.01814 0.01976 0.02022 0.02133 0.02170 0.02389 0.03015 0.03587 0.04014 0.04368 0.05065 0.05534 0.05743 0.05850 0.06561 0.06834 0.07521 0.13052 0.13800 0.13953 0.14693 0.15449 0.15810 0.15902 0.15998 0.16040 0.16109 0.16284 0.16569 0.19572 0.20730 0.21671 0.22687 0.23072 0.23925 0.24735 0.24863 0.24997 0.25138 0.25500 0.26727 0.29258 0.29506 0.30116 0.31181 0.31828 0.32136 0.33364 0.33637 0.33697 0.33756 0.33783 0.34034 0.34078 0.37286 0.39941 0.40397 0.40744 0.42754 0.43126 0.45867 0.46958 0.48858 0.49254 0.51405 0.54938 0.62807 0.83596 1.00262 RFO step: Lambda=-5.91983614D-08. 1 2 0.00069242 0.00000038 0.00000075 0.00000068 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 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 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 4.10539 4.08059 4.04396 2.64312 1.88117 2.36000 2.37815 2.69257 2.66241 1.93272 2.88732 2.92612 2.89581 2.09702 2.69427 2.69357 2.69575 2.08592 2.08258 2.08384 2.68185 2.66240 2.65947 2.06234 2.88078 2.08972 2.07946 2.08765 1.91052 2.15363 2.05814 2.05838 1.97103 2.00887 1.86637 1.95376 1.85971 1.78537 2.12079 2.14775 2.01395 2.10353 2.01820 2.16146 1.91550 1.95139 1.91408 1.89720 1.90220 1.88259 2.11610 2.11509 2.05196 2.13907 2.00393 2.14018 2.11760 2.05856 2.10605 2.09220 2.09837 2.09239 2.13903 1.94158 2.19650 2.13577 2.15699 1.99014 1.90983 1.89777 1.97279 1.88413 1.89004 1.90736 0.04526 3.07489 1.92705 -1.22435 -1.03794 2.09385 0.03278 -3.13351 2.99774 -0.16854 1.79817 -1.30128 -2.21159 0.97214 -0.24186 2.94187 -1.07222 1.03445 3.12180 2.90998 -1.26654 0.82082 0.97174 3.07841 -1.11742 0.62696 -2.63107 2.90874 -0.34929 -1.38977 1.63539 0.03770 -3.10229 3.14020 0.00021 -0.04178 3.09626 3.13957 -0.00557 0.01317 -3.11896 -3.12995 0.02111 -0.07683 3.11328 3.05530 -0.03777 3.12723 0.00814 -0.01106 -3.13016 -3.06116 0.05802 0.03353 -3.13049 1.54908 -0.50503 -2.62633 -1.56748 2.66159 0.54030 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00012 0.00007 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00004 -0.00011 0.00004 0.00011 0.00006 -0.00006 0.00018 -0.00002 -0.00020 0.00003 0.00003 -0.00007 0.00003 0.00002 0.00004 -0.00005 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00008 -0.00012 0.00005 0.00004 -0.00004 0.00000 -0.00007 0.00005 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00012 -0.00011 -0.00004 0.00000 0.00004 0.00008 0.00018 -0.00022 0.00003 -0.00001 -0.00004 -0.00019 -0.00010 -0.00058 -0.00071 -0.00086 -0.00098 -0.00027 0.00014 -0.00001 0.00041 0.00008 0.00022 0.00006 0.00020 0.00018 0.00032 0.00017 0.00020 0.00022 0.00022 0.00024 0.00027 0.00030 0.00032 0.00035 0.00061 0.00071 0.00062 0.00072 0.00040 0.00050 0.00021 0.00036 0.00008 0.00023 -0.00041 -0.00020 -0.00028 -0.00007 -0.00026 -0.00014 -0.00041 -0.00029 0.00021 0.00030 0.00009 0.00018 0.00017 0.00018 -0.00002 -0.00001 0.00006 0.00004 -0.00003 -0.00005 0.00106 0.00088 0.00096 0.00064 0.00046 0.00054 0.00020 -0.00002 0.00005 0.00006 0.00003 0.00003 0.00009 0.00002 -0.00003 0.00003 0.00008 -0.00002 0.00004 0.00002 0.00004 0.00005 0.00006 -0.00001 0.00000 -0.00002 0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00008 0.00009 -0.00010 0.00001 0.00002 -0.00003 0.00009 0.00000 -0.00012 0.00004 0.00003 -0.00006 0.00003 -0.00006 0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00008 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00003 -0.00001 -0.00009 0.00010 -0.00009 -0.00003 0.00005 0.00003 0.00003 0.00001 0.00007 -0.00005 -0.00035 -0.00017 -0.00085 -0.00066 -0.00041 -0.00032 0.00010 0.00019 -0.00006 -0.00027 0.00011 -0.00011 -0.00005 -0.00027 -0.00087 -0.00088 -0.00086 -0.00099 -0.00100 -0.00098 -0.00089 -0.00091 -0.00089 0.00028 0.00016 0.00041 0.00028 0.00039 0.00026 -0.00022 -0.00042 -0.00002 -0.00021 0.00002 0.00023 -0.00019 0.00002 0.00027 0.00009 0.00045 0.00028 -0.00023 -0.00032 -0.00006 -0.00014 0.00029 0.00023 0.00009 0.00003 -0.00012 -0.00005 -0.00003 0.00003 0.00025 0.00029 0.00026 0.00015 0.00019 0.00016 0.00008 0.00005 0.00002 0.00003 0.00003 0.00003 0.00008 0.00004 -0.00004 0.00002 0.00005 0.00003 0.00006 0.00004 0.00003 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00005 -0.00004 -0.00003 0.00001 0.00005 -0.00003 0.00006 -0.00004 0.00004 -0.00003 0.00013 0.00001 0.00008 -0.00004 0.00014 0.00007 -0.00019 -0.00009 0.00007 -0.00004 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00007 -0.00006 -0.00002 0.00000 0.00003 0.00012 -0.00013 0.00001 0.00009 -0.00012 0.00003 -0.00006 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00012 -0.00008 -0.00005 -0.00008 0.00014 -0.00001 0.00015 -0.00017 0.00006 0.00003 -0.00003 -0.00012 -0.00015 -0.00094 -0.00088 -0.00170 -0.00164 -0.00069 -0.00017 0.00009 0.00060 0.00002 -0.00005 0.00016 0.00009 0.00013 0.00005 -0.00069 -0.00068 -0.00064 -0.00077 -0.00076 -0.00072 -0.00060 -0.00059 -0.00054 0.00089 0.00087 0.00103 0.00101 0.00079 0.00077 -0.00001 -0.00005 0.00006 0.00002 -0.00039 0.00003 -0.00047 -0.00005 0.00000 -0.00005 0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00046 0.00041 0.00007 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00131 0.00117 0.00122 0.00079 0.00065 0.00070 4.10547 4.08064 4.04398 2.64315 1.88121 2.36003 2.37824 2.69261 2.66237 1.93274 2.88737 2.92614 2.89588 2.09705 2.69430 2.69362 2.69579 2.08591 2.08256 2.08383 2.68179 2.66236 2.65944 2.06235 2.88083 2.08968 2.07952 2.08761 1.91055 2.15360 2.05827 2.05839 1.97111 2.00883 1.86651 1.95383 1.85951 1.78529 2.12085 2.14771 2.01392 2.10358 2.01817 2.16143 1.91549 1.95146 1.91402 1.89718 1.90220 1.88262 2.11622 2.11495 2.05197 2.13916 2.00381 2.14021 2.11754 2.05859 2.10608 2.09219 2.09838 2.09240 2.13899 1.94169 2.19642 2.13572 2.15691 1.99028 1.90981 1.89792 1.97261 1.88418 1.89006 1.90733 0.04514 3.07474 1.92611 -1.22523 -1.03964 2.09221 0.03209 -3.13368 2.99783 -0.16794 1.79820 -1.30134 -2.21142 0.97223 -0.24173 2.94192 -1.07291 1.03376 3.12116 2.90921 -1.26730 0.82010 0.97115 3.07782 -1.11797 0.62786 -2.63020 2.90978 -0.34828 -1.38897 1.63616 0.03769 -3.10234 3.14026 0.00023 -0.04217 3.09629 3.13911 -0.00561 0.01317 -3.11901 -3.12991 0.02109 -0.07686 3.11325 3.05533 -0.03774 3.12769 0.00855 -0.01099 -3.13014 -3.06121 0.05801 0.03347 -3.13050 1.55039 -0.50387 -2.62511 -1.56669 2.66224 0.54099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000014 0.003616 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 11 11 11 12 13 14 15 17 18 18 18 10 13 14 16 25 16 17 12 17 24 9 11 16 19 10 13 12 20 21 22 14 15 15 23 18 26 27 28 2.1725 2.1594 2.14 1.3987 0.9955 1.2489 1.2585 1.4248 1.4089 1.0228 1.5279 1.5484 1.5324 1.1097 1.4257 1.4254 1.4265 1.1038 1.1021 1.1027 1.4192 1.4089 1.4073 1.0913 1.5244 1.1058 1.1004 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 12 12 17 9 9 9 11 11 16 8 8 10 1 1 9 8 8 8 20 20 21 7 7 10 2 2 9 3 3 12 13 13 14 4 4 5 6 6 7 17 17 17 26 26 27 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 25 17 24 24 11 16 19 16 19 19 10 13 13 9 12 12 20 21 22 21 22 22 10 14 14 9 15 15 12 15 15 14 23 23 5 8 8 7 18 18 26 27 28 27 28 28 109.4646 123.3941 117.9225 117.9366 112.9319 115.1 106.9351 111.9421 106.5534 102.2944 121.5121 123.0567 115.391 120.5232 115.6342 123.8425 109.7502 111.8063 109.6687 108.7017 108.9882 107.8642 121.2439 121.1855 117.5684 122.5597 114.8168 122.6231 121.3295 117.9467 120.6678 119.8744 120.2278 119.8852 122.5575 111.2442 125.85 122.3706 123.5866 114.0266 109.4251 108.7343 113.0324 107.9526 108.2911 109.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 17 17 24 24 12 12 24 24 11 11 16 16 19 19 9 9 9 16 16 16 19 19 19 9 9 11 11 19 19 8 8 13 13 8 8 10 10 1 1 9 9 7 7 10 10 2 2 9 9 3 3 12 12 6 6 6 7 7 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 16 16 12 12 12 12 17 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 5 8 10 14 10 14 6 18 6 18 10 13 10 13 10 13 20 21 22 20 21 22 20 21 22 4 5 4 5 4 5 1 12 1 12 2 15 2 15 7 14 7 14 3 15 3 15 14 23 14 23 13 23 13 23 26 27 28 26 27 2.5931 176.1785 110.4117 -70.1502 -59.4694 119.9688 1.8782 -179.5366 171.7579 -9.6569 103.0276 -74.558 -126.7146 55.6998 -13.8576 168.5568 -61.4337 59.2695 178.8658 166.7297 -72.5671 47.0292 55.6769 176.3801 -64.0236 35.9224 -150.749 166.6588 -20.0126 -79.6277 93.7009 2.1601 -177.7483 179.9203 0.0119 -2.394 177.4027 179.8843 -0.3189 0.7545 -178.7032 -179.3329 1.2093 -4.4021 178.3776 175.056 -2.1643 179.1774 0.4665 -0.6339 -179.3448 -175.3913 3.3241 1.9209 -179.3637 88.7558 -28.9362 -150.4777 -89.8098 152.4982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 574.8360100000001 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.168939 0.000000 6.144465 5.861826 0.000000 4.657751 3.454102 6.864137 0.000000 5.509960 3.562797 8.301030 2.238720 0.000000 4.906519 6.950712 3.282107 6.208268 8.120664 0.000000 3.198311 6.327743 3.378682 5.825615 7.278102 2.304581 0.000000 3.278768 3.402073 6.435908 2.374104 2.468238 6.238077 4.994054 0.000000 3.074629 3.112695 4.925943 2.772665 3.657959 4.942148 3.758852 1.512494 0.000000 2.119945 4.401364 4.423925 3.713078 4.860036 3.955632 2.463539 2.532230 1.403805 0.000000 4.008769 3.651637 7.056216 3.703320 2.901673 7.347828 5.797594 1.528266 2.501278 3.446772 0.000000 3.052436 4.903691 3.127724 4.681217 6.060776 2.850888 1.424547 3.844947 2.462578 1.414644 4.674244 0.000000 4.381025 2.107915 4.312257 3.140929 4.050124 5.045731 4.224991 2.550185 1.404117 2.401931 3.235720 2.800538 0.000000 4.377020 4.309879 2.107528 4.907089 6.281660 3.120038 2.466666 4.340464 2.828187 2.426358 5.071714 1.408573 2.413707 0.000000 4.906097 2.974338 2.979849 4.240260 5.412383 4.276005 3.737507 3.836773 2.443755 2.787603 4.486597 2.429433 1.394265 1.392829 0.000000 4.505590 3.160080 7.218537 1.375911 1.206764 6.922648 6.094641 1.518822 2.546345 3.706447 2.507267 4.888640 3.079270 5.169458 4.415898 0.000000 4.282445 7.191588 3.416777 6.502368 8.222695 1.207458 1.429895 6.102235 4.841078 3.633117 7.065130 2.511685 5.148573 3.145733 4.462491 7.017121 0.000000 4.992444 8.618767 4.418426 7.862078 9.522047 2.410272 2.442184 7.313881 6.136952 4.825155 8.184779 3.796986 6.547051 4.498874 5.862807 8.324029 1.499700 0.000000 2.586240 4.512918 6.934298 2.724566 2.956033 6.243643 4.938128 1.139242 2.176888 2.629694 2.166569 4.035747 3.463008 4.840772 4.612548 2.099474 6.015181 7.098540 0.000000 3.595470 4.450455 6.962012 4.536644 3.946403 7.271705 5.458269 2.178739 2.799349 3.340153 1.096828 4.507979 3.671935 5.063018 4.725873 3.458944 6.815105 7.791864 2.473738 0.000000 4.843637 2.965430 6.850713 4.031477 3.155859 7.603099 6.134118 2.196459 2.757585 3.873074 1.100386 4.896788 2.993185 4.993748 4.190371 2.880280 7.387349 8.570755 3.110853 1.775545 0.000000 4.644511 4.276058 8.142229 4.014729 2.634249 8.298456 6.776723 2.179473 3.462720 4.401014 1.100282 5.696116 4.200449 6.137334 5.510392 2.676172 8.026649 9.120763 2.535503 1.776759 1.762398 0.000000 6.005594 2.987737 2.995938 4.889188 5.979522 4.866365 4.625781 4.715607 3.436277 3.887374 5.252592 3.425631 2.166264 2.162286 1.099812 5.100435 5.187136 6.565463 5.584521 5.562951 4.771322 6.236475 0.000000 2.808174 6.860566 4.196000 6.267313 7.520488 3.191104 1.027788 5.130874 4.083856 2.711571 5.778260 2.091276 4.766643 3.272587 4.458173 6.375684 2.131463 2.590147 4.928764 5.268831 6.217474 6.707234 5.396159 0.000000 5.598955 3.802164 7.569398 0.995068 2.370862 6.890266 6.718942 3.271816 3.728217 4.687143 4.470771 5.583760 3.907675 5.703824 4.947573 1.985475 7.295503 8.670431 3.604574 5.384933 4.715998 4.631750 5.453565 7.205010 0.000000 5.398459 8.878995 4.307027 8.480220 10.001435 3.156293 2.729492 7.695086 6.476337 5.174567 8.395605 4.073918 6.818019 4.660119 6.051326 8.816316 2.170730 1.099597 7.548793 7.903907 8.711722 9.367860 6.696920 2.706971 9.332059 0.000000 5.949733 9.297736 4.798448 8.481271 10.277231 2.575176 3.383195 8.170757 6.965537 5.711014 9.127045 4.632312 7.277627 5.163512 6.502547 9.072681 2.141291 1.103882 7.967530 8.797321 9.490353 10.062829 7.104816 3.666506 9.221498 1.769719 0.000000 4.630886 9.030483 5.362418 7.942170 9.535651 3.113237 2.789274 7.318499 6.310261 4.936379 8.189120 4.171139 6.933661 5.125809 6.442412 8.360165 2.173448 1.098096 6.937555 7.742187 8.702801 9.048551 7.254076 2.611505 8.763903 1.778871 1.768475 0.000000 0.1686314 0.1223412 0.0759012 -10.01885 -9.98483 -9.97802 -9.97067 -9.97019 -9.95650 -9.94529 -9.93770 -9.90906 -9.89599 -1.03936 -0.99361 -0.95089 -0.87852 -0.82585 -0.76763 -0.73867 -0.71425 -0.69117 -0.66891 -0.64634 -0.64538 -0.62441 -0.57498 -0.56762 -0.55172 -0.52748 -0.50780 -0.47952 -0.45637 -0.43860 -0.43398 -0.41901 -0.41646 -0.41331 -0.39987 -0.39015 -0.38243 -0.37271 -0.36131 -0.35621 -0.35065 -0.34377 -0.34128 -0.33773 -0.32559 -0.32439 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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 -18.80655 -18.76909 -18.75296 -14.04339 -10.04217 -10.01885 -9.98483 -9.97802 -9.97067 -9.97019 -9.95650 -9.94529 -9.93770 -9.90906 -9.89599 -1.03936 -0.99361 -0.95089 -0.87852 -0.82585 -0.76763 -0.73867 -0.71425 -0.69117 -0.66891 -0.64634 -0.64538 -0.62441 -0.57498 -0.56762 -0.55172 -0.52748 -0.50780 -0.47952 -0.45637 -0.43860 -0.43398 -0.41901 -0.41646 -0.41331 -0.39987 -0.39015 -0.38243 -0.37271 -0.36131 -0.35621 -0.35065 -0.34377 -0.34128 -0.33773 -0.32559 -0.32439 -0.30264 -0.29466 -0.28125 -0.26597 -0.25123 -0.24899 -0.24686 -0.24237 -0.23874 -0.22466 -0.22119 -0.21361 -0.10357 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.03811 0.97823 1.06821 0.75960 1.00911 0.81319 0.36955 0.76597 0.02889 0.01371 0.02372 1.03844 0.97323 0.82428 0.97203 1.04457 0.43530 0.67547 0.81309 0.01434 0.02735 0.02849 1.03699 0.96790 0.86448 0.90505 1.06196 0.50869 0.58583 0.83649 0.02048 0.02972 0.03081 1.13230 0.85943 0.94926 0.87801 1.21219 1.26526 0.99082 0.41672 0.50317 0.19117 1.13245 0.85921 0.97463 0.82788 1.08126 1.02480 1.30636 0.18265 0.35082 0.43691 1.13245 0.85921 0.97514 0.83492 1.29787 1.03801 1.07628 0.40860 0.33734 0.20670 1.15917 0.83108 0.81958 0.76301 0.97763 1.11463 1.01778 0.16997 0.42343 0.23726 1.17424 0.81397 0.72138 0.63308 0.86703 0.91798 0.87320 0.07442 0.19852 0.09031 1.17433 0.81386 0.75634 0.33743 0.90915 0.88966 0.80813 -0.22543 -0.41137 0.04562 1.17445 0.81375 0.73077 0.83774 0.93749 0.77825 0.84008 0.34480 0.09039 0.30100 1.17420 0.81432 0.72328 0.69510 0.92197 0.93660 0.86775 0.18987 0.21057 0.14631 1.17432 0.81400 0.76008 0.28136 0.85163 0.89582 0.84303 -0.14831 -0.39421 0.09886 1.17443 0.81377 0.73545 0.76704 0.83158 0.89670 0.83648 0.13517 0.14646 0.27055 1.17445 0.81385 0.73747 0.74489 0.85248 0.86825 0.83877 0.15206 0.09356 0.27482 1.17437 0.81395 0.75897 0.48575 0.89740 0.94123 0.79157 -0.18558 0.21326 0.19056 1.17460 0.81386 0.80604 0.23719 0.88448 0.72252 0.85111 0.09557 0.18804 0.11182 1.17455 0.81412 0.79696 0.22734 0.87729 0.76392 0.84832 0.08582 0.13295 0.06459 1.17415 0.81429 0.72522 0.71839 0.89137 0.92501 0.94211 0.17420 0.19285 0.24383 0.49116 0.26582 0.51293 0.25359 0.50878 0.25696 0.50821 0.23738 0.50900 0.21535 0.48776 0.20206 0.47040 0.14420 0.50641 0.24180 0.50345 0.23240 0.50710 0.24724 1.6763 1.4755 -2.9019 3.6617 -148.6448 -140.4751 -146.2706 6.7142 -13.2651 -4.5436 -3.5146 4.6551 -1.1404 6.7142 -13.2651 -4.5436 124.9429 116.1651 49.0184 6.0945 36.7452 -13.4629 -41.8537 50.4573 10.9369 -5.6043 -6589.0424 -2947.0205 -882.8221 249.1565 -37.6114 55.0671 261.8606 -14.9345 347.1625 -1477.6458 -1198.5707 -660.0175 83.8998 17.6392 12.2198 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 0 574.8360100000001 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.297860 0.000000 6.152159 6.017759 0.000000 4.632538 3.614546 7.004363 0.000000 5.530316 3.796104 8.522646 2.322923 0.000000 4.626272 7.030236 3.556897 6.049402 8.046204 0.000000 3.192559 6.412082 3.327876 5.884147 7.369275 2.338212 0.000000 3.376504 3.463771 6.539699 2.420289 2.479822 6.156088 5.059845 0.000000 3.146216 3.163453 5.014733 2.813233 3.723242 4.895389 3.811874 1.527905 0.000000 2.172478 4.460071 4.442494 3.732663 4.918793 3.849687 2.484694 2.577683 1.425745 0.000000 4.186178 3.729871 7.214953 3.776096 2.904251 7.349059 5.901792 1.548434 2.564331 3.544916 0.000000 3.071831 4.987778 3.122779 4.757066 6.174456 2.869924 1.424846 3.911269 2.516567 1.426530 4.779876 0.000000 4.454385 2.159356 4.399392 3.255864 4.216036 5.072191 4.258015 2.596552 1.425377 2.409825 3.318782 2.833255 0.000000 4.414244 4.383046 2.139973 5.009193 6.437263 3.275741 2.477572 4.405295 2.878410 2.433708 5.177591 1.419172 2.437368 0.000000 4.968848 3.033408 3.063151 4.365792 5.597223 4.399866 3.763708 3.897989 2.486345 2.798115 4.585310 2.456026 1.408880 1.407333 0.000000 4.519255 3.326938 7.374824 1.398681 1.248858 6.801952 6.156527 1.532398 2.582469 3.736935 2.553271 4.966984 3.196733 5.275019 4.543187 0.000000 4.030413 7.266433 3.565241 6.408996 8.179905 1.258465 1.408886 6.044312 4.806747 3.537890 7.072012 2.494979 5.165052 3.240823 4.543795 6.938790 0.000000 4.759903 8.729837 4.566061 7.781591 9.485636 2.455652 2.461271 7.287003 6.142541 4.781702 8.225216 3.818896 6.600518 4.615500 5.974227 8.262687 1.524442 0.000000 2.636008 4.548509 6.957748 2.746625 2.931291 6.068117 4.948588 1.109694 2.133935 2.615310 2.146667 4.039492 3.456864 4.842935 4.616722 2.074573 5.869110 6.978808 0.000000 3.795292 4.491418 7.059839 4.592245 3.947293 7.254641 5.527282 2.184310 2.827616 3.413812 1.103820 4.570316 3.702454 5.117102 4.769006 3.492049 6.794090 7.810160 2.443644 0.000000 5.043847 3.032493 7.075489 4.107565 3.171493 7.687092 6.280617 2.209066 2.841491 3.998259 1.102056 5.042885 3.101097 5.143249 4.325029 2.932393 7.470821 8.694865 3.085738 1.792498 0.000000 4.762472 4.400373 8.297192 4.063723 2.602140 8.236768 6.847505 2.182442 3.507828 4.466585 1.102719 5.777036 4.295065 6.235655 5.618254 2.701401 7.976874 9.094655 2.498141 1.796246 1.782164 0.000000 6.060017 3.039819 3.102207 5.030395 6.189727 5.044422 4.643000 4.768790 3.468341 3.889427 5.339123 3.442503 2.173506 2.168449 1.091345 5.240429 5.302821 6.708880 5.583752 5.589912 4.892929 6.345522 0.000000 3.056903 6.965632 3.979420 6.468828 7.731591 3.226463 1.022753 5.322466 4.225686 2.858928 5.971763 2.107372 4.824481 3.217020 4.445934 6.568891 2.093115 2.562872 5.108599 5.420932 6.416116 6.884319 5.343479 0.000000 5.533949 4.040425 7.794527 0.995475 2.405590 6.772207 6.805102 3.289406 3.785905 4.718782 4.508617 5.696202 4.080407 5.871288 5.151702 1.968555 7.236452 8.608434 3.585245 5.409772 4.774685 4.629569 5.696904 7.422022 0.000000 5.647574 9.136219 4.291507 8.557281 10.247971 2.973039 2.969012 8.000437 6.752325 5.435158 8.853962 4.288780 7.038622 4.830712 6.230243 9.016880 2.160572 1.105830 7.793769 8.403916 9.225740 9.782814 6.837493 3.030043 9.395531 0.000000 5.275096 9.358385 5.325800 8.085971 9.919103 2.626508 3.336270 7.857764 6.778392 5.451080 8.916418 4.590210 7.266362 5.376756 6.680045 8.700750 2.147644 1.100404 7.480484 8.570891 9.435105 9.733763 7.400840 3.540853 8.838923 1.784347 0.000000 4.356607 8.995411 5.211619 7.968994 9.483255 3.320427 2.616903 7.209433 6.200967 4.782526 8.027284 4.021825 6.837163 5.027973 6.362940 8.300419 2.205038 1.104739 6.793252 7.496680 8.579651 8.846393 7.187430 2.295629 8.835534 1.791684 1.798409 0.000000 0.1642319 0.1187900 0.0738907 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7875 NPrTT= 38866 LenC2= 7219 LenP2D= 23695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.26D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 200 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -738.614333081915 -738.063536139792 0.550796942122 -738.614050151201 -0.550514011408 -738.836560669856 -0.222510518655 -738.947390527216 -0.110829857359 -738.968752211637 -0.021361684421 -738.970852943510 -0.002100731874 -738.971380748990 -0.000527805480 -738.971426978851 -0.000046229861 -738.971433788946 -0.000006810095 -738.971434770909 -0.000000981963 -738.971434912319 -0.000000141410 -738.971434933546 -0.000000021226 -738.971434937789 -0.000000004243 -738.971434938246 -0.000000000457 -738.971434938284 -0.000000000038 -738.971434938262 0.000000000023 -738.971434938 17 7.124763971495e+02 -4.109430339891e+03 1.458789846124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768970. IVT= 144669 IEndB= 144669 NGot= 939524096 MDV= 724999857 LenX= 724999857 LenY= 724958207 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.59495761e-01 5.80502095e-01 -1.14169322e+00 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 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004546572 0.013372658 -0.004598834 -0.012484178 -0.010186304 0.003361918 0.010269021 -0.005575836 -0.001200889 0.022457886 0.000430134 0.020505582 -0.068039816 0.001704727 -0.013549424 -0.006139610 -0.023195549 0.069605003 -0.001138029 -0.003339221 -0.001452301 -0.003670353 0.012692903 -0.005529246 -0.011709819 0.012614816 -0.000182408 0.002933310 -0.006587854 0.003479036 -0.008637111 -0.000403150 -0.010137152 0.018737156 0.009335157 -0.005438939 0.002449731 -0.004839041 0.001759204 0.001282257 -0.002403130 0.002168073 -0.002465723 -0.013488072 0.005758089 0.045070552 0.004167796 0.008709715 -0.006981073 0.021980931 -0.066021704 0.019448855 0.003341218 0.000914751 -0.003491198 -0.017613485 0.002396766 0.003883057 0.001471921 -0.002850631 0.000746696 -0.001664789 0.001031567 -0.001742189 0.002244877 0.000751350 0.000375741 0.005075898 -0.002568241 0.004141236 -0.002363916 0.002838711 -0.001949938 0.000970944 -0.004416163 -0.001811646 -0.001999092 -0.003731360 -0.002962565 -0.000273793 0.000743362 -0.003118821 0.004529252 -0.002345834 0.069605003 0.015889637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.987963865297 -738.988032359038 -0.000068493741 -738.988031664377 0.000000694661 -738.988032670307 -0.000001005930 -738.988032730023 -0.000000059715 -738.988032746108 -0.000000016085 -738.988032747882 -0.000000001774 -738.988032747993 -0.000000000112 -738.988032748012 -0.000000000019 -738.988032747998 0.000000000014 -738.988032748 10 7.116771792385e+02 -4.078004562839e+03 1.443562255848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768970. IVT= 144669 IEndB= 144669 NGot= 939524096 MDV= 724999857 LenX= 724999857 LenY= 724958207 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= 20706 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 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 -18.817335 -18.774560 -18.744909 -14.049678 -10.048353 -10.017639 -9.990299 -9.987787 -9.982866 -9.980606 -9.966361 -9.949464 -9.945617 -9.911839 -9.900684 -1.025015 -0.961533 -0.945014 -0.877975 -0.822682 -0.764159 -0.734014 -0.711872 -0.685721 -0.663064 -0.647509 -0.646372 -0.623252 -0.575496 -0.567572 -0.554113 -0.532691 -0.507315 -0.480489 -0.454528 -0.438288 -0.430080 -0.421898 -0.413418 -0.407399 -0.398148 -0.383947 -0.380601 -0.369536 -0.359077 -0.354914 -0.349491 -0.342214 -0.338791 -0.333334 -0.326095 -0.324603 -0.297269 -0.292977 -0.282951 -0.264305 -0.250771 -0.250148 -0.247597 -0.244556 -0.239447 -0.226413 -0.223936 -0.213022 -0.114636 -0.080677 -0.077019 -0.073284 -0.068877 -0.055298 -0.034102 0.003041 0.014764 0.022441 0.027789 0.039045 0.042756 0.044480 0.046217 0.051789 0.057885 0.069089 0.081352 0.107518 0.114077 0.119366 0.128672 0.133389 0.143609 0.149189 0.152806 0.161077 0.163242 0.169107 0.173734 0.182645 0.195929 0.211648 0.215316 0.220476 0.227557 0.246685 0.250307 0.260782 0.267272 0.277323 0.285483 0.290298 0.298353 0.302235 0.319657 0.324938 0.335658 0.338996 0.343423 0.348408 0.360669 0.375580 0.378143 0.387852 0.392769 0.402205 0.410092 0.419366 0.424755 0.444171 0.454029 0.465658 0.467701 0.471589 0.488700 0.492692 0.501121 0.523307 0.526134 0.545070 0.554174 0.574432 0.605445 0.612794 0.622144 0.626280 0.639353 0.688181 0.702690 0.732232 0.744393 0.773726 0.776909 0.782430 0.791006 0.812694 0.823204 0.827923 0.838567 0.859013 0.874799 0.883473 0.903438 0.931241 0.941197 0.954975 0.972764 0.995883 1.011067 1.018532 1.036428 1.067155 1.077259 1.092451 1.099172 1.106180 1.140139 1.159655 1.175361 1.223258 1.236997 1.250908 1.332298 1.347673 1.396161 1.470166 1.588833 1.668577 1.722864 13.093624 13.812226 14.076986 22.261204 22.404917 22.430041 22.530777 22.545586 22.594151 22.602979 22.638715 22.660567 22.675361 22.782021 31.498589 41.453929 41.539589 41.547127 29.115781 29.116796 29.117169 22.044910 15.957502 15.958958 15.956241 15.956132 15.956232 15.956125 15.955308 15.955945 15.953566 15.955024 15.956627 2.509315 2.451979 2.854366 2.027974 1.561417 1.467147 1.406714 1.335685 1.312107 0.625968 0.893733 1.150282 1.565136 1.481949 1.412926 1.659631 1.562061 1.466522 1.218206 1.505506 1.354331 1.503863 2.180325 1.301399 1.111581 1.109455 1.262481 1.335980 1.254783 1.639028 1.726899 1.645598 1.313442 1.181168 1.289564 1.567769 1.269490 0.993254 1.028070 2.298973 0.959487 0.761176 0.659039 0.961602 1.532235 1.415444 1.206988 1.313760 2.280464 1.274605 1.522784 1.531230 1.305311 1.370917 2.125802 2.093087 0.602067 0.795588 0.380711 0.481479 0.394484 0.831834 0.456780 0.358909 0.295303 1.052887 0.700188 1.117914 1.173894 1.400575 1.443219 1.780437 1.604470 1.407442 1.383263 1.609598 1.328846 1.054268 1.261571 1.190472 1.434074 1.194728 1.381893 1.438083 1.488262 2.002565 1.507407 1.389262 1.375779 1.634126 1.477871 1.369836 1.221855 1.575811 1.828898 1.517765 1.437106 1.722404 1.975797 1.911759 1.587288 1.826281 2.325461 2.195799 2.376395 1.998921 2.239654 1.992645 1.849907 1.900051 1.697794 1.709715 1.662271 1.959426 2.375389 2.673461 2.453227 2.919891 1.997258 2.198524 2.961215 2.308699 2.137967 2.564491 2.643286 2.483637 2.206008 2.095119 2.422863 1.913024 1.918526 2.264912 2.139566 2.129730 1.782321 2.191608 2.350177 2.461217 2.765211 2.316313 2.224763 2.785885 2.590293 2.724593 2.940484 2.901137 2.370955 2.764337 2.506563 2.761836 2.863243 2.561126 2.602586 2.591124 2.600717 2.689306 2.572315 2.662530 2.705994 2.811649 2.540993 2.147656 2.144091 2.434740 2.805121 2.740742 3.942451 4.787635 5.128084 5.210143 2.858247 2.983227 3.000909 57.394178 57.404807 57.390970 57.375822 57.366506 57.390439 57.386916 57.371800 57.382146 57.371170 57.379620 80.072867 105.852293 105.840858 105.843134 7.116771792385D+02 PT8062.300S 2017-11-19T16:55:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 I I I O O O N C C C C C C C C C C C H H H H H H H H H H 0.131723 0.153401 0.151594 -0.398339 -0.176963 -0.166520 -0.513532 -0.364113 0.902283 -0.848718 -0.679978 0.823408 -0.607637 -0.550614 -0.081475 0.114762 0.214129 -0.801410 0.243021 0.233482 0.234263 0.254413 0.275648 0.310174 0.385397 0.251791 0.264151 0.245658 0.00000 -10.01764 -9.99030 -9.98779 -9.98287 -9.98061 -9.96636 -9.94946 -9.94562 -9.91184 -9.90068 -1.02501 -0.96153 -0.94501 -0.87797 -0.82268 -0.76416 -0.73401 -0.71187 -0.68572 -0.66306 -0.64751 -0.64637 -0.62325 -0.57550 -0.56757 -0.55411 -0.53269 -0.50731 -0.48049 -0.45453 -0.43829 -0.43008 -0.42190 -0.41342 -0.40740 -0.39815 -0.38395 -0.38060 -0.36954 -0.35908 -0.35491 -0.34949 -0.34221 -0.33879 -0.33333 -0.32610 -0.32460 -0.29727 -0.29298 -0.28295 -0.26430 -0.25077 -0.25015 -0.24760 -0.24456 -0.23945 -0.22641 -0.22394 -0.21302 -0.11464 -0.08068 -0.07702 -0.07328 -0.06888 -0.05530 -0.03410 0.00304 0.01476 0.02244 0.02779 0.03904 0.04276 0.04448 0.04622 0.05179 0.05788 0.06909 0.08135 0.10752 0.11408 0.11937 0.12867 0.13339 0.14361 0.14919 0.15281 0.16108 0.16324 0.16911 0.17373 0.18265 0.19593 0.21165 0.21532 0.22048 0.22756 0.24668 0.25031 0.26078 0.26727 0.27732 0.28548 0.29030 0.29835 0.30224 0.31966 0.32494 0.33566 0.33900 0.34342 0.34841 0.36067 0.37558 0.37814 0.38785 0.39277 0.40221 0.41009 0.41937 0.42475 0.44417 0.45403 0.46566 0.46770 0.47159 0.48870 0.49269 0.50112 0.52331 0.52613 0.54507 0.55417 0.57443 0.60545 0.61279 0.62214 0.62628 0.63935 0.68818 0.70269 0.73223 0.74439 0.77373 0.77691 0.78243 0.79101 0.81269 0.82320 0.82792 0.83857 0.85901 0.87480 0.88347 0.90344 0.93124 0.94120 0.95498 0.97276 0.99588 1.01107 1.01853 1.03643 1.06715 1.07726 1.09245 1.09917 1.10618 1.14014 1.15965 1.17536 1.22326 1.23700 1.25091 1.33230 1.34767 1.39616 1.47017 1.58883 1.66858 1.72286 13.09362 13.81223 14.07699 22.26120 22.40492 22.43004 22.53078 22.54559 22.59415 22.60298 22.63872 22.66057 22.67536 22.78202 31.49859 41.45393 41.53959 41.54713 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 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0.03701 0.08150 0.01750 -0.12342 -0.02158 -0.00386 -0.04621 -0.05301 -0.00163 -0.02025 -0.00045 -0.06261 -0.11368 0.01120 0.00968 -0.01215 0.01380 -0.00857 0.00063 0.00125 0.00547 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.03869 0.96939 1.06628 0.72992 1.02781 0.81831 0.35224 0.80490 0.03286 0.01350 0.02592 1.03907 0.96829 0.80884 0.97432 1.04443 0.44114 0.69351 0.81970 0.01344 0.02689 0.02780 1.03727 0.96535 0.83824 0.92284 1.06320 0.48767 0.61705 0.84023 0.02013 0.02947 0.03023 1.13237 0.85935 0.95467 0.89132 1.18988 1.26441 0.99000 0.40795 0.50178 0.20225 1.13254 0.85914 0.97823 0.85027 1.05153 1.02083 1.30208 0.20313 0.36573 0.44873 1.13253 0.85916 0.97638 0.85963 1.26358 1.06265 1.04893 0.42286 0.36589 0.22178 1.15915 0.83110 0.82000 0.74497 0.98684 1.14381 0.98879 0.17203 0.45475 0.19435 1.17426 0.81396 0.72250 0.63803 0.86318 0.92318 0.86495 0.07360 0.18743 0.09058 1.17438 0.81390 0.75560 0.38476 0.89945 0.88061 0.79978 -0.21478 -0.38056 0.08121 1.17457 0.81371 0.73805 0.81752 0.92683 0.75891 0.82007 0.27401 0.11722 0.31002 1.17423 0.81433 0.72408 0.70279 0.91446 0.93977 0.85668 0.17827 0.21679 0.14525 1.17433 0.81404 0.75810 0.30233 0.84425 0.89216 0.84405 -0.11850 -0.39392 0.12737 1.17453 0.81377 0.73898 0.77202 0.81359 0.88627 0.81767 0.14779 0.13775 0.26937 1.17454 0.81382 0.74169 0.75457 0.84243 0.86193 0.81840 0.14628 0.08945 0.27262 1.17438 0.81400 0.75957 0.49721 0.88599 0.94749 0.78840 -0.16336 0.19962 0.19611 1.17470 0.81389 0.80737 0.25680 0.86491 0.70956 0.83924 0.08400 0.19082 0.10493 1.17462 0.81415 0.79585 0.24894 0.85854 0.75523 0.84112 0.09280 0.13652 0.05342 1.17419 0.81431 0.72619 0.71829 0.88576 0.91923 0.93462 0.16995 0.20457 0.22550 0.50229 0.25071 0.51013 0.26234 0.50803 0.25829 0.50657 0.23901 0.51116 0.21154 0.48957 0.18973 0.47197 0.14343 0.50272 0.23868 0.50414 0.23123 0.50892 0.27048 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 I I I O O O N C C C C C C C C C C C H H H H H H H H H H 0.120180 0.142576 0.148310 -0.393977 -0.212201 -0.213392 -0.495800 -0.351672 0.805653 -0.750917 -0.666658 0.755774 -0.571735 -0.515733 -0.099409 0.153774 0.228808 -0.772638 0.246998 0.227527 0.233687 0.254418 0.277302 0.320701 0.384597 0.258600 0.264630 0.220597 0.00000 5.89794883e-01 3.42691505e-01 -1.31823641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4991 0.8710 -3.3506 3.7726 -148.8992 -140.9378 -146.7162 6.1120 -14.7933 -3.6820 -3.3815 4.5799 -1.1984 6.1120 -14.7933 -3.6820 115.1742 125.1250 48.1600 3.6628 30.7734 -18.1068 -44.9127 55.6179 14.1702 -6.6458 -6683.5867 -3151.9636 -828.2443 247.6707 -8.3607 52.3349 198.3555 10.7960 276.6823 -1528.0288 -1208.4680 -692.9404 61.1863 27.7540 4.2530 0 -738.9880327 4.541E-9 1.996E-5 -2.5140387,3.4050497,-0.891011,4.5441342,-10.9984795,-2.737453 C01[X(C11H10I3N1O3)] 0.5897949 0.3426915 -1.3182364 @ 0.000002064 0.000017306 -0.000007885 -0.000000936 -0.000012412 0.000021765 0.000000890 -0.000005324 -0.000001988 0.000004346 0.000006680 0.000026279 -0.000002550 -0.000009614 -0.000005060 -0.000009415 0.000037864 0.000047411 -0.000024452 -0.000002069 0.000037308 -0.000017685 -0.000024848 -0.000009398 0.000006497 0.000009356 -0.000003652 -0.000023219 -0.000020907 0.000010244 0.000003638 0.000003985 -0.000007304 0.000006334 0.000004132 -0.000004677 0.000016537 -0.000022773 -0.000010024 0.000001861 0.000004360 0.000013678 -0.000007604 0.000019439 0.000000916 0.000019171 0.000009814 -0.000006258 0.000016562 -0.000069212 -0.000108140 0.000021694 0.000018018 0.000002776 -0.000016959 0.000016053 -0.000014164 -0.000009170 -0.000004727 0.000000672 0.000006127 0.000002741 -0.000005963 -0.000001190 -0.000005296 0.000003422 0.000002460 -0.000002770 0.000004122 0.000011327 -0.000000080 -0.000011392 -0.000002860 0.000008238 0.000013952 -0.000018431 0.000008520 -0.000003907 0.000023678 0.000028366 0.000006031 -0.000008717 -0.000014840 0.000011233 574.8360100000001 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000211494 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 574.8360100000001 0 1 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2196.inp" -scrdir="/scratch/" chk=000211494-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 000211494 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 28 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000219 0.000065 0.114778 0.031304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.484080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.7771224226 203 457 203 64 64 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 28 28 28 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 0 574.8360100000001 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.297860 0.000000 6.152160 6.017760 0.000000 4.632538 3.614546 7.004364 0.000000 5.530316 3.796104 8.522647 2.322923 0.000000 4.626272 7.030237 3.556898 6.049402 8.046204 0.000000 3.192559 6.412082 3.327876 5.884147 7.369275 2.338212 0.000000 3.376504 3.463771 6.539699 2.420289 2.479822 6.156088 5.059845 0.000000 3.146215 3.163454 5.014734 2.813233 3.723242 4.895390 3.811874 1.527905 0.000000 2.172478 4.460071 4.442494 3.732662 4.918793 3.849687 2.484694 2.577684 1.425745 0.000000 4.186178 3.729870 7.214954 3.776095 2.904250 7.349060 5.901793 1.548434 2.564330 3.544916 0.000000 3.071831 4.987779 3.122779 4.757067 6.174456 2.869924 1.424846 3.911270 2.516567 1.426530 4.779876 0.000000 4.454385 2.159357 4.399393 3.255864 4.216036 5.072192 4.258015 2.596552 1.425377 2.409824 3.318782 2.833255 0.000000 4.414244 4.383046 2.139974 5.009193 6.437263 3.275741 2.477572 4.405295 2.878410 2.433707 5.177591 1.419171 2.437368 0.000000 4.968847 3.033408 3.063151 4.365792 5.597222 4.399866 3.763708 3.897989 2.486345 2.798115 4.585309 2.456026 1.408880 1.407333 0.000000 4.519254 3.326939 7.374824 1.398681 1.248858 6.801952 6.156527 1.532398 2.582469 3.736935 2.553271 4.966984 3.196733 5.275019 4.543187 0.000000 4.030413 7.266433 3.565241 6.408995 8.179904 1.258465 1.408886 6.044311 4.806746 3.537889 7.072012 2.494979 5.165052 3.240823 4.543795 6.938790 0.000000 4.759902 8.729837 4.566061 7.781590 9.485635 2.455652 2.461271 7.287002 6.142540 4.781702 8.225216 3.818896 6.600518 4.615499 5.974227 8.262686 1.524442 0.000000 2.636008 4.548509 6.957748 2.746624 2.931291 6.068116 4.948588 1.109694 2.133934 2.615310 2.146667 4.039492 3.456863 4.842934 4.616721 2.074572 5.869109 6.978807 0.000000 3.795292 4.491418 7.059839 4.592245 3.947293 7.254642 5.527282 2.184310 2.827615 3.413813 1.103821 4.570316 3.702454 5.117102 4.769006 3.492049 6.794089 7.810160 2.443645 0.000000 5.043847 3.032493 7.075490 4.107565 3.171493 7.687092 6.280617 2.209066 2.841491 3.998259 1.102056 5.042885 3.101098 5.143249 4.325029 2.932393 7.470821 8.694865 3.085738 1.792498 0.000000 4.762472 4.400373 8.297192 4.063723 2.602140 8.236768 6.847505 2.182442 3.507828 4.466585 1.102719 5.777036 4.295065 6.235655 5.618254 2.701402 7.976873 9.094655 2.498141 1.796246 1.782164 0.000000 6.060017 3.039819 3.102207 5.030395 6.189727 5.044422 4.643000 4.768790 3.468341 3.889427 5.339122 3.442503 2.173506 2.168449 1.091345 5.240430 5.302820 6.708879 5.583751 5.589912 4.892930 6.345522 0.000000 3.056903 6.965632 3.979420 6.468827 7.731591 3.226463 1.022753 5.322466 4.225686 2.858928 5.971763 2.107372 4.824480 3.217020 4.445934 6.568890 2.093115 2.562872 5.108598 5.420933 6.416117 6.884319 5.343478 0.000000 5.533949 4.040425 7.794528 0.995475 2.405590 6.772208 6.805103 3.289406 3.785906 4.718783 4.508617 5.696203 4.080407 5.871289 5.151702 1.968555 7.236452 8.608434 3.585245 5.409773 4.774685 4.629569 5.696905 7.422022 0.000000 5.647574 9.136219 4.291507 8.557281 10.247970 2.973039 2.969011 8.000436 6.752325 5.435157 8.853962 4.288779 7.038622 4.830711 6.230243 9.016879 2.160572 1.105830 7.793768 8.403915 9.225740 9.782814 6.837493 3.030043 9.395530 0.000000 5.275096 9.358385 5.325800 8.085971 9.919103 2.626508 3.336270 7.857764 6.778392 5.451080 8.916418 4.590210 7.266362 5.376756 6.680045 8.700749 2.147644 1.100404 7.480483 8.570891 9.435105 9.733763 7.400840 3.540852 8.838923 1.784347 0.000000 4.356607 8.995411 5.211620 7.968994 9.483255 3.320427 2.616903 7.209433 6.200967 4.782526 8.027284 4.021825 6.837163 5.027973 6.362940 8.300419 2.205038 1.104740 6.793252 7.496680 8.579651 8.846393 7.187430 2.295629 8.835534 1.791684 1.798409 0.000000 C11H10I3NO3 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 0 574.8360100000001 AuxInfo=1/0/N:11,18,15,8,17,13,14,9,10,12,16,2,3,1,7,6,4,5/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIOO1O1NCC3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s8;s7s10;s2s9;s3s12;s13s14;s4s5s8;s6s7;s17;s8;s11;s11;s11;s15;s7;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1642319 0.1187900 0.0738907 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= 7875 NPrTT= 38866 LenC2= 7219 LenP2D= 23695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.26D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -738.636086068906 -738.011570136993 0.624515931913 -738.577847278182 -0.566277141188 -738.801556911683 -0.223709633502 -738.965276738974 -0.163719827291 -738.981531385527 -0.016254646553 -738.986787278422 -0.005255892895 -738.988016533207 -0.001229254784 -738.988073583510 -0.000057050303 -738.988102063742 -0.000028480232 -738.988110466627 -0.000008402885 -738.988111807250 -0.000001340623 -738.988111922684 -0.000000115433 -738.988111928963 -0.000000006279 -738.988111931544 -0.000000002581 -738.988111931657 -0.000000000113 -738.988111931709 -0.000000000052 -738.988111931682 0.000000000027 -738.988111932 18 7.116766827522e+02 -4.078003883484e+03 1.443561966378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769298. IVT= 144997 IEndB= 144997 NGot= 939524096 MDV= 724999529 LenX= 724999529 LenY= 724957879 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523609 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=218632926. 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= 20706 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. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 5.29D+02 8.07D+00. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.47D+02 3.75D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 5.85D-01 1.15D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 7.28D-04 2.04D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.94D-07 3.09D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.72D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 2.61D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.645 4.555 243.862 2.439 -5.883 113.648 495.243 9.965 445.640 5.972 -25.888 198.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2132.400S 2017-11-19T17:04:09.000+01:00 -18.81734 -18.77457 -18.74491 -14.04967 -10.04836 -10.01764 -9.99030 -9.98780 -9.98288 -9.98062 -9.96636 -9.94947 -9.94563 -9.91183 -9.90068 -1.02502 -0.96153 -0.94502 -0.87797 -0.82268 -0.76416 -0.73401 -0.71188 -0.68572 -0.66308 -0.64752 -0.64638 -0.62325 -0.57550 -0.56757 -0.55411 -0.53269 -0.50732 -0.48049 -0.45453 -0.43829 -0.43008 -0.42190 -0.41342 -0.40739 -0.39816 -0.38395 -0.38060 -0.36953 -0.35908 -0.35491 -0.34949 -0.34222 -0.33879 -0.33334 -0.32610 -0.32461 -0.29727 -0.29298 -0.28295 -0.26430 -0.25080 -0.25015 -0.24761 -0.24457 -0.23945 -0.22642 -0.22393 -0.21302 -0.11465 -0.08068 -0.07702 -0.07329 -0.06888 -0.05530 -0.03410 0.00303 0.01475 0.02242 0.02777 0.03900 0.04274 0.04447 0.04621 0.05180 0.05790 0.06910 0.08133 0.10751 0.11407 0.11936 0.12867 0.13337 0.14360 0.14917 0.15280 0.16107 0.16322 0.16911 0.17373 0.18263 0.19588 0.21163 0.21530 0.22046 0.22755 0.24668 0.25029 0.26078 0.26722 0.27729 0.28545 0.29027 0.29832 0.30223 0.31962 0.32490 0.33564 0.33898 0.34339 0.34837 0.36067 0.37557 0.37814 0.38785 0.39276 0.40219 0.41005 0.41938 0.42471 0.44412 0.45402 0.46566 0.46770 0.47158 0.48868 0.49267 0.50109 0.52326 0.52616 0.54506 0.55418 0.57446 0.60547 0.61276 0.62213 0.62626 0.63933 0.68819 0.70273 0.73220 0.74441 0.77373 0.77690 0.78241 0.79103 0.81267 0.82321 0.82793 0.83858 0.85900 0.87478 0.88347 0.90346 0.93127 0.94120 0.95494 0.97276 0.99588 1.01105 1.01852 1.03640 1.06715 1.07723 1.09246 1.09917 1.10619 1.14012 1.15966 1.17532 1.22323 1.23693 1.25093 1.33228 1.34766 1.39609 1.47018 1.58882 1.66858 1.72285 13.09359 13.81220 14.07693 22.26120 22.40491 22.43003 22.53077 22.54558 22.59415 22.60297 22.63871 22.66056 22.67535 22.78202 31.49859 41.45392 41.53958 41.54712 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 I I I O O O N C C C C C C C C C C C H H H H H H H H H H 0.120398 0.142606 0.148343 -0.393937 -0.212175 -0.213257 -0.495573 -0.351607 0.805569 -0.751202 -0.666605 0.755928 -0.571795 -0.515548 -0.099506 0.153635 0.228379 -0.772592 0.247008 0.227501 0.233676 0.254422 0.277288 0.320674 0.384595 0.258586 0.264614 0.220575 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 I I I O O O N C C C C C C C C C C C 0.120398 0.142606 0.148343 -0.009342 -0.212175 -0.213257 -0.174898 -0.104599 0.805569 -0.751202 0.048994 0.755928 -0.571795 -0.515548 0.177782 0.153635 0.228379 -0.028817 0.00000 6.72266846e-01 6.34519389e-01 -1.16095034e+00 2.90645350e+02 4.55462573e+00 2.43861691e+02 2.43899018e+00 -5.88327744e+00 1.13648275e+02 -1.4949 -0.0003 -0.0003 0.0002 6.2494 7.3633 26.9653 32.3940 41.2451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9590 32.3669 41.1970 50.8707 56.9281 74.0412 79.4834 87.6853 92.5601 103.8889 114.0370 143.3096 157.0909 160.8547 182.1891 191.5396 233.1448 257.4001 297.8050 306.8892 322.4394 369.0018 412.1853 455.3886 480.3440 498.6007 512.6431 536.7377 556.9085 586.9352 607.9967 630.2459 636.1191 689.8208 703.0323 739.6920 772.2404 817.0016 886.9702 904.6912 952.8123 987.6751 1009.2629 1014.1205 1032.2027 1035.7898 1095.7120 1116.4943 1212.4424 1222.2025 1247.9253 1262.7034 1274.8361 1298.3015 1311.8369 1353.7342 1383.2305 1394.3553 1411.8064 1433.5362 1456.2662 1465.1298 1467.9918 1481.0591 1521.1845 1543.5426 1646.4290 1655.1996 2969.3699 2991.5965 3003.5651 3079.3627 3103.0319 3112.3047 3126.7497 3184.0729 3518.7821 3523.2543 8.2544 6.5780 1.9703 1.9989 5.0801 3.5329 13.4887 19.1428 12.8913 26.0473 7.7483 5.7887 6.6478 19.8639 1.2487 2.6810 4.9284 5.8132 5.3871 5.4134 5.3888 7.3733 4.1259 4.6633 2.1023 1.7845 4.9758 4.1024 3.4224 3.0663 3.8039 2.3353 3.9954 7.5183 5.5010 4.7831 5.4689 3.4320 1.4082 3.5262 4.1384 1.9239 2.1554 3.6766 2.6463 1.6659 1.8845 2.3943 2.5474 2.7114 2.3744 1.4866 1.9364 2.3467 5.7983 2.3264 1.2315 1.2080 3.2333 1.5372 1.2676 1.0458 1.0642 1.0615 7.1024 9.2942 7.1279 9.2055 1.0788 1.0378 1.0354 1.0986 1.1006 1.1001 1.0984 1.0933 1.0641 1.0767 0.0035 0.0041 0.0020 0.0030 0.0097 0.0114 0.0502 0.0867 0.0651 0.1656 0.0594 0.0700 0.0967 0.3028 0.0244 0.0580 0.1578 0.2269 0.2815 0.3004 0.3301 0.5915 0.4130 0.5698 0.2858 0.2614 0.7705 0.6963 0.6254 0.6224 0.8285 0.5465 0.9526 2.1079 1.6019 1.5419 1.9216 1.3497 0.6527 1.7004 2.2136 1.1058 1.2936 2.2278 1.6612 1.0531 1.3330 1.7585 2.2064 2.3864 2.1786 1.3965 1.8542 2.3305 5.8791 2.5119 1.3883 1.3838 3.7971 1.8613 1.5838 1.3227 1.3512 1.3719 9.6832 13.0466 11.3840 14.8593 5.6043 5.4723 5.5034 6.1377 6.2436 6.2785 6.3268 6.5304 7.7631 7.8750 0.6812 0.7224 1.7439 1.5202 1.2521 5.3075 0.8866 0.5893 2.0319 1.0949 1.9478 0.7341 1.4846 0.4572 0.0019 0.4168 4.1514 1.4026 0.8283 0.9645 1.9682 1.8057 11.4644 22.6626 5.1156 109.4917 7.3082 6.2826 14.1420 14.7796 27.2474 23.6963 46.6290 72.7945 48.3260 1.7189 14.7863 12.3333 11.1537 8.0183 8.2989 23.3746 39.6030 33.1972 107.6770 13.5853 31.5777 64.1088 74.2203 23.0267 53.8031 15.9160 57.5762 37.4106 7.8555 24.0701 66.3807 27.7608 135.6954 245.4031 79.8487 11.0465 19.8402 8.0871 45.5901 18.7849 140.8849 277.4999 26.3253 8.8729 20.6304 13.1510 10.9899 10.5450 7.8720 0.2451 32.5319 21.3535 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.07 0.01 -0.01 0.10 0.00 0.01 -0.07 -0.15 0.18 -0.14 -0.07 0.00 -0.31 0.09 -0.15 -0.02 0.00 0.02 0.04 0.00 -0.02 -0.15 0.00 0.00 -0.03 0.00 0.00 0.01 0.09 -0.13 -0.19 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