Gaussian 09 GINC-KIMIK2030 CBGUSER 000283047 EM64L-G09RevD.01 30-Mar-2018 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 355.0880699999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,17,11,8,16,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30ISO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s8;s7;s9s11;s10s11;s6;s6;s5s7;s1s16;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s7;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15052.inp" -scrdir="/scratch/" chk=000283047.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 000283047 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 30 127 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 17 17 17 3 4 6 8 16 14 15 11 16 28 9 10 12 18 13 19 12 13 20 21 22 23 24 25 26 27 17 29 30 2.1314 1.4506 1.449 1.7269 1.7347 1.2111 1.4803 1.4802 1.4256 1.4184 1.0262 1.3989 1.3984 1.3921 1.0974 1.3934 1.0971 1.4149 1.4069 1.087 1.096 1.1083 1.1048 1.1014 1.1081 1.1014 1.1048 1.5064 1.1032 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 14 11 11 16 2 2 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 6 6 6 22 22 23 6 6 6 25 25 26 5 5 7 1 1 1 16 16 29 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 6 8 6 8 8 14 15 15 16 28 28 9 10 10 12 18 18 13 19 19 12 13 13 11 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 17 17 16 29 30 29 30 30 121.2821 106.487 107.8317 106.4898 108.3502 105.3278 115.531 115.4567 114.1934 125.8479 115.8534 118.0511 119.9144 120.3043 119.7626 120.6341 119.8658 119.4974 120.7398 120.0177 119.2393 117.0461 122.6156 120.3287 119.2423 119.7683 120.9871 119.2701 120.1178 120.6112 109.2438 109.5314 114.346 106.3745 109.1583 107.8809 109.1892 114.3137 109.5513 109.1867 106.4035 107.896 122.7893 122.7946 114.3537 112.5469 108.1565 106.6616 113.4632 109.1826 106.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 6 6 2 2 2 15 15 15 2 2 2 14 14 14 16 16 28 28 11 11 28 28 2 2 10 10 2 2 9 9 8 8 18 18 8 8 19 19 7 7 13 13 7 7 12 12 5 5 5 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 15 14 15 14 15 9 10 9 10 9 10 22 23 24 22 23 24 25 26 27 25 26 27 12 13 12 13 5 17 5 17 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 9 20 9 20 10 21 10 21 1 29 30 1 29 30 176.3424 -46.7392 45.6228 -177.4588 -69.3112 67.6072 19.4794 -158.9431 152.4306 -25.9919 -93.929 87.6485 -48.0595 -164.2059 74.5894 174.4807 58.3343 -62.8704 48.8045 -73.8172 164.9659 -173.7032 63.6751 -57.5418 174.7456 -6.3728 0.604 179.4856 -0.1292 177.071 173.8965 -8.9033 179.9404 -0.66 -1.6284 177.7712 -179.7859 0.8652 1.7891 -177.5597 0.6636 -179.8802 -178.7382 0.718 -0.9767 179.3498 178.3771 -1.2963 179.061 -0.3884 0.1524 -179.297 -178.8437 0.8281 0.0023 179.6741 -106.5702 130.1986 11.6678 76.2298 -47.0015 -165.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 42866 LenC2= 7698 LenP2D= 24715. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.08D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00577 0.00625 0.00784 0.00983 0.01179 0.01413 0.01451 0.01759 0.01869 0.01915 0.01994 0.02077 0.02130 0.02142 0.02176 0.02179 0.02226 0.03830 0.06511 0.06909 0.06955 0.07629 0.07727 0.07803 0.09669 0.10409 0.11855 0.13358 0.13871 0.15226 0.15866 0.15916 0.15993 0.15996 0.15999 0.16000 0.16001 0.16020 0.16027 0.16100 0.16454 0.16946 0.17519 0.18358 0.18663 0.19675 0.21231 0.22015 0.23081 0.23561 0.23976 0.24747 0.25089 0.27179 0.29847 0.32438 0.32741 0.32800 0.33097 0.33156 0.33226 0.33526 0.33555 0.33757 0.33966 0.34007 0.34421 0.34558 0.35151 0.37098 0.40761 0.41154 0.41822 0.43213 0.44157 0.44710 0.45018 0.46166 0.47391 0.52678 0.55867 0.96036 0.97031 RFO step: Lambda=-6.34059932D-08. 1 2 0.00116871 0.00000074 0.00000045 0.00000023 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4.20993 3.07345 3.07135 3.59104 3.58157 2.39701 2.79812 2.79776 2.68683 2.60827 1.94169 2.65732 2.65474 2.65830 2.06856 2.66524 2.06911 2.68918 2.68844 2.07252 2.06219 2.08362 2.08835 2.10436 2.08385 2.10471 2.08835 2.89732 2.08012 2.07887 2.16133 1.83258 1.86106 1.83326 1.86936 1.89446 1.93227 1.93256 2.01895 2.23841 2.02905 2.01571 2.06335 2.07487 2.14484 2.06090 2.10060 2.12115 2.07666 2.09855 2.10749 2.04116 2.14232 2.09965 2.10110 2.08730 2.09475 2.08304 2.11060 2.08951 1.89960 1.87169 1.99011 1.88346 1.92052 1.89513 1.89939 1.99055 1.87155 1.92075 1.88353 1.89470 2.19044 2.02493 2.06777 2.07377 1.83247 1.83505 1.90513 1.90134 1.91071 -3.12294 -0.85977 0.85677 3.11994 -1.13800 1.12517 0.35931 -2.76502 2.70542 -0.41891 -1.60680 1.55206 -0.79769 -2.83097 1.35362 -3.01400 1.23591 -0.86269 0.79142 -1.36035 2.82460 3.00758 0.85582 -1.24242 3.12498 -0.02743 -0.00968 3.12110 0.00089 3.13308 3.13560 -0.01541 -3.13966 -0.03236 -0.01608 3.09122 -3.14082 0.03420 0.01890 -3.08927 0.00002 3.13311 -3.10686 0.02624 -0.00545 -3.13901 3.10254 -0.03102 -3.13942 0.01071 0.01271 -3.12035 -3.14032 -0.00665 -0.00989 3.12377 -3.07801 1.10653 -0.97904 0.07211 -2.02654 2.17108 0.00001 0.00004 0.00001 -0.00001 -0.00008 0.00003 -0.00007 -0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 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-0.00017 -0.00020 -0.00003 0.00006 0.00006 0.00000 -0.00003 -0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00003 0.00004 -0.00003 0.00012 -0.00003 -0.00009 -0.00007 0.00002 0.00006 0.00017 0.00018 0.00036 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00007 0.00004 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00005 0.00010 0.00016 0.00003 -0.00010 -0.00013 -0.00005 0.00015 0.00007 -0.00012 0.00010 -0.00014 0.00004 -0.00007 0.00003 0.00001 -0.00014 -0.00010 -0.00009 0.00010 0.00024 -0.00011 0.00065 -0.00019 0.00057 -0.00020 0.00056 -0.00062 -0.00088 -0.00052 -0.00079 -0.00057 -0.00083 -0.00015 -0.00022 -0.00022 -0.00085 -0.00092 -0.00091 -0.00002 0.00008 0.00011 0.00068 0.00077 0.00080 -0.00040 -0.00038 -0.00022 -0.00021 0.00034 0.00013 0.00017 -0.00004 -0.00021 -0.00012 0.00007 0.00016 0.00017 0.00035 -0.00011 0.00007 -0.00004 0.00001 -0.00014 -0.00008 0.00012 0.00003 -0.00006 -0.00014 0.00007 0.00001 0.00005 0.00000 -0.00011 -0.00002 -0.00009 -0.00001 0.00098 0.00124 0.00094 0.00117 0.00143 0.00113 0.00007 0.00005 0.00001 -0.00005 -0.00031 -0.00003 -0.00012 -0.00007 0.00002 -0.00006 -0.00002 -0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00005 0.00000 -0.00003 -0.00007 -0.00001 0.00006 0.00007 0.00001 0.00001 -0.00003 0.00005 0.00005 -0.00010 -0.00005 0.00009 -0.00005 0.00002 -0.00007 0.00004 0.00002 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00002 -0.00003 -0.00005 0.00003 -0.00004 0.00009 -0.00001 0.00004 -0.00002 -0.00006 -0.00004 -0.00003 -0.00003 0.00006 -0.00002 0.00002 0.00012 0.00008 -0.00010 -0.00011 0.00011 0.00008 0.00014 0.00011 0.00005 0.00002 -0.00087 -0.00079 -0.00088 -0.00080 -0.00084 -0.00076 0.00012 0.00013 0.00019 0.00012 0.00013 0.00019 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0.00009 -0.00001 -0.00012 0.00003 -0.00001 0.00000 0.00013 0.00000 0.00073 -0.00005 0.00069 -0.00015 0.00058 -0.00149 -0.00168 -0.00140 -0.00159 -0.00140 -0.00159 -0.00003 -0.00009 -0.00003 -0.00073 -0.00079 -0.00073 -0.00035 -0.00030 -0.00023 0.00035 0.00040 0.00047 -0.00058 -0.00062 -0.00008 -0.00012 0.00046 0.00005 -0.00004 -0.00046 -0.00026 -0.00013 -0.00006 0.00007 0.00036 0.00029 0.00016 0.00009 -0.00007 0.00001 -0.00019 -0.00011 -0.00013 -0.00020 -0.00007 -0.00013 0.00006 -0.00002 0.00009 0.00001 0.00005 0.00011 0.00001 0.00007 0.00185 0.00203 0.00188 0.00222 0.00240 0.00225 4.20993 3.07355 3.07141 3.59075 3.58110 2.39706 2.79783 2.79749 2.68682 2.60828 1.94173 2.65732 2.65478 2.65827 2.06857 2.66520 2.06911 2.68915 2.68847 2.07251 2.06219 2.08362 2.08837 2.10441 2.08384 2.10477 2.08837 2.89735 2.08013 2.07880 2.16144 1.83252 1.86090 1.83317 1.86944 1.89458 1.93245 1.93275 2.01927 2.23845 2.02909 2.01562 2.06329 2.07501 2.14476 2.06096 2.10047 2.12123 2.07668 2.09859 2.10742 2.04119 2.14233 2.09961 2.10110 2.08730 2.09475 2.08306 2.11058 2.08952 1.89962 1.87181 1.99023 1.88345 1.92045 1.89495 1.89943 1.99069 1.87166 1.92062 1.88357 1.89452 2.19045 2.02483 2.06786 2.07376 1.83235 1.83508 1.90512 1.90134 1.91083 -3.12294 -0.85903 0.85672 3.12063 -1.13815 1.12575 0.35782 -2.76669 2.70402 -0.42049 -1.60820 1.55047 -0.79772 -2.83106 1.35359 -3.01473 1.23512 -0.86342 0.79107 -1.36064 2.82437 3.00793 0.85621 -1.24196 3.12439 -0.02805 -0.00976 3.12098 0.00135 3.13312 3.13555 -0.01586 -3.13992 -0.03249 -0.01614 3.09129 -3.14046 0.03449 0.01905 -3.08918 -0.00005 3.13312 -3.10705 0.02613 -0.00558 -3.13921 3.10248 -0.03115 -3.13936 0.01069 0.01280 -3.12033 -3.14027 -0.00654 -0.00988 3.12384 -3.07616 1.10856 -0.97716 0.07433 -2.02414 2.17333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.004679 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 17 17 17 3 4 6 8 16 14 15 11 16 28 9 10 12 18 13 19 12 13 20 21 22 23 24 25 26 27 17 29 30 2.2278 1.6264 1.6253 1.9003 1.8953 1.2684 1.4807 1.4805 1.4218 1.3802 1.0275 1.4062 1.4048 1.4067 1.0946 1.4104 1.0949 1.4231 1.4227 1.0967 1.0913 1.1026 1.1051 1.1136 1.1027 1.1138 1.1051 1.5332 1.1008 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 6 2 2 14 11 11 16 2 2 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 6 6 6 22 22 23 6 6 6 25 25 26 5 5 7 1 1 1 16 16 29 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 6 8 6 8 8 14 15 15 16 28 28 9 10 10 12 18 18 13 19 19 12 13 13 11 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 17 17 16 29 30 29 30 30 123.835 104.999 106.6309 105.0379 107.1065 108.5444 110.7106 110.7275 115.6773 128.2515 116.2557 115.4917 118.221 118.8811 122.89 118.0811 120.3558 121.5331 118.9837 120.2381 120.75 116.95 122.7461 120.301 120.3841 119.5937 120.0204 119.3494 120.9287 119.7204 108.8388 107.2401 114.0246 107.9145 110.0378 108.5828 108.8271 114.0502 107.2322 110.0511 107.9183 108.5581 125.5032 116.0201 118.4747 118.8183 104.9926 105.1408 109.1558 108.9385 109.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 4 4 8 8 3 3 4 4 6 6 2 2 2 15 15 15 2 2 2 14 14 14 16 16 28 28 11 11 28 28 2 2 10 10 2 2 9 9 8 8 18 18 8 8 19 19 7 7 13 13 7 7 12 12 5 5 5 7 7 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 14 15 14 15 14 15 9 10 9 10 9 10 22 23 24 22 23 24 25 26 27 25 26 27 12 13 12 13 5 17 5 17 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 9 20 9 20 10 21 10 21 1 29 30 1 29 -178.9313 -49.2611 49.0891 178.7594 -65.2027 64.4676 20.5867 -158.4237 155.0089 -24.0015 -92.0629 88.9267 -45.7042 -162.2026 77.5566 -172.6893 70.8122 -49.4285 45.3451 -77.9421 161.8378 172.3218 49.0346 -71.1855 179.0479 -1.5718 -0.5547 178.8256 0.0512 179.512 179.6564 -0.8828 -179.8894 -1.8542 -0.9213 177.1139 -179.9557 1.9595 1.0827 -177.0022 0.001 179.5142 -178.0099 1.5033 -0.3122 -179.8522 177.7625 -1.7774 -179.8754 0.6134 0.7283 -178.7829 -179.9268 -0.3812 -0.5667 178.979 -176.3568 63.3993 -56.095 4.1316 -116.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.0880699999999 AuxInfo=1/0/N:14,15,12,13,9,10,17,11,8,16,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30ISO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s8;s7;s9s11;s10s11;s6;s6;s5s7;s1s16;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s7;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.231751 0.000000 9.818183 1.450601 0.000000 9.916501 1.448999 2.527190 0.000000 3.864256 6.818085 7.754455 7.028948 0.000000 9.528597 1.726928 2.551155 2.549983 7.370115 0.000000 3.576786 5.955144 6.529119 6.568457 2.310650 6.633410 0.000000 7.535288 1.734733 2.579670 2.586812 5.203501 2.752340 4.220648 0.000000 6.926034 2.717838 2.914572 3.829091 5.262769 3.586978 3.700850 1.398897 0.000000 7.002916 2.722657 3.846667 2.958710 4.139755 3.529612 3.741383 1.398381 2.419610 0.000000 4.861990 4.530978 5.161133 5.172885 2.912373 5.262026 1.425585 2.796256 2.421570 2.416202 0.000000 5.609885 4.017267 4.294040 4.972718 4.305193 4.784236 2.422483 2.424737 1.392071 2.802654 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0.000000 10.067855 1.625288 2.868869 0.000000 4.422424 7.078683 8.088080 7.285891 0.000000 10.002086 1.900296 2.802860 2.802744 7.840492 0.000000 3.349463 6.103805 6.732168 6.780524 2.355313 6.947786 0.000000 7.386770 1.895286 2.828732 2.836522 5.307844 3.081255 4.208805 0.000000 6.565939 2.844299 3.082785 4.082718 5.396289 3.867367 3.725238 1.406193 0.000000 7.108827 2.852655 4.091966 3.122332 4.268059 3.844060 3.767417 1.404828 2.469085 0.000000 4.694526 4.683716 5.377666 5.391517 2.998321 5.588170 1.421809 2.788434 2.455386 2.445416 0.000000 5.161575 4.154919 4.471450 5.212879 4.396840 5.083145 2.424993 2.412153 1.406710 2.831955 1.423050 0.000000 5.837592 4.170509 5.226961 4.510770 2.909461 5.072817 2.496757 2.425468 2.852431 1.410384 1.422662 2.468189 0.000000 10.052649 2.791734 4.102492 3.103591 7.406583 1.480703 6.927892 3.495783 4.510702 3.722593 5.642119 5.490139 4.870626 0.000000 9.645437 2.791864 3.105032 4.102018 8.097984 1.480513 6.882842 3.487743 3.750047 4.466210 5.627014 4.881958 5.457342 2.506825 0.000000 3.256788 7.081888 7.880500 7.540559 1.268443 7.879278 1.380239 5.209695 4.964525 4.453990 2.521219 3.750645 3.048120 7.644400 7.934662 0.000000 2.227796 8.533014 9.226297 9.050053 2.380319 9.308370 2.504716 6.643725 6.228952 5.971702 3.875756 4.901152 4.572018 9.097180 9.246769 1.533194 0.000000 7.157318 2.946601 2.608997 4.393779 6.439577 3.884692 4.611515 2.175179 1.094637 3.452553 3.457056 2.188083 3.946324 4.832220 3.522947 5.916870 7.086458 0.000000 8.018799 2.959287 4.418929 2.669211 4.722973 3.843300 4.672432 2.172937 3.452173 1.094928 3.445401 3.926080 2.183392 3.455419 4.770577 5.154269 6.686997 4.341796 0.000000 4.653631 5.013484 5.058108 6.183588 4.902285 5.875401 2.635394 3.410036 2.169202 3.928596 2.188503 1.096728 3.460695 6.391859 5.455457 4.012951 4.875742 2.521017 5.022547 0.000000 5.893320 5.034887 6.205798 5.116253 2.191927 5.857618 2.744007 3.423470 3.943560 2.182232 2.180407 3.453618 1.091262 5.430906 6.343100 2.761917 4.268368 5.037392 2.531262 4.357493 0.000000 10.397236 2.819870 4.291861 2.516931 7.387108 2.112486 7.149439 3.640697 4.871625 3.625808 5.844708 5.845453 4.864252 1.102606 3.431220 7.765095 9.266081 5.288823 3.058198 6.833392 5.302768 0.000000 10.909602 3.741360 4.877307 4.007769 8.306495 2.093725 7.871156 4.563301 5.486041 4.801563 6.631489 6.455697 5.890962 1.105107 2.823097 8.559890 9.979784 5.715207 4.503593 7.302604 6.401998 1.785110 0.000000 9.169547 3.194793 4.552278 3.651397 6.530245 2.185214 6.113747 3.253196 4.172771 3.265090 4.923528 4.919583 4.184659 1.113581 2.771855 6.763859 8.180709 4.663344 3.143122 5.818449 4.691059 1.815824 1.801572 0.000000 9.721129 2.816981 2.515591 4.290095 8.513422 2.112261 7.069500 3.622138 3.623347 4.829795 5.813811 4.848397 5.811567 3.430922 1.102725 8.233502 9.505220 3.090873 5.242507 5.290261 6.788861 4.211060 3.812486 3.756130 0.000000 8.713224 3.199108 3.659531 4.553570 7.326125 2.185496 6.065262 3.249429 3.318336 4.114995 4.910085 4.216765 4.874202 2.769734 1.113762 7.101471 8.353988 3.252110 4.581936 4.746929 5.748790 3.756811 3.184205 2.567813 1.816218 0.000000 10.510630 3.740385 4.005135 4.876542 8.976684 2.093458 7.831723 4.557768 4.832826 5.442332 6.620419 5.909529 6.422523 2.826020 1.105107 8.842668 10.130124 4.572897 5.650296 6.436893 7.250457 3.813071 2.695396 3.192824 1.785249 1.801441 0.000000 2.665560 6.585707 7.003032 7.424876 3.223492 7.417481 1.027499 4.723314 3.949122 4.535634 2.090417 2.545088 3.389169 7.541064 7.176008 2.044881 2.587847 4.655535 5.516869 2.303069 3.755852 7.856421 8.460495 6.744780 7.252711 6.327517 8.115202 0.000000 2.728279 9.064015 9.746164 9.454160 2.706602 9.991398 3.190411 7.195533 6.840058 6.457951 4.487986 5.543781 5.067190 9.787434 10.030978 2.160999 1.100754 7.705626 7.103274 5.541597 4.662209 9.858152 10.713251 8.918156 10.254751 9.194838 10.955997 3.309481 0.000000 2.730115 9.101933 9.896575 9.602129 2.654250 9.699777 3.236477 7.234135 6.893750 6.485851 4.530270 5.601878 5.092714 9.354669 9.615114 2.157708 1.100092 7.773943 7.131569 5.614481 4.674603 9.552723 10.163189 8.369859 9.971578 8.669480 10.425288 3.379165 1.797029 0.000000 0.7645556 0.0830969 0.0797638 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= 199 200 200 200 200 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 42866 LenC2= 7619 LenP2D= 24245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.94D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.71481972065 -1131.52610514863 0.188714572024 -1132.04717481182 -0.521069663191 -1132.12045939528 -0.073284583456 -1132.27755300491 -0.157093609635 -1132.29377821748 -0.016225212566 -1132.29873866239 -0.004960444918 -1132.29938516371 -0.000646501316 -1132.29940323223 -0.000018068523 -1132.29940677385 -0.000003541611 -1132.29940753481 -0.000000760964 -1132.29940759661 -0.000000061798 -1132.29940760374 -0.000000007133 -1132.29940760479 -0.000000001050 -1132.29940760494 -0.000000000147 -1132.29940760491 0.000000000022 -1132.29940760494 -0.000000000026 -1132.29940760 17 1.121611975320e+03 -5.314386882634e+03 1.730392374246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 939524096 MDV= 716444782 LenX= 716444782 LenY= 716402316 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.11276826e+00 -1.43347542e+00 8.47303391e-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 53 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006721129 -0.020183085 0.006485003 0.057245043 -0.088329340 -0.019682157 -0.071077723 0.019156153 0.162463387 -0.036807560 0.115161505 -0.133819349 -0.009629188 0.011521839 -0.072730467 -0.008948068 -0.051119903 -0.017661153 0.001855114 -0.000944166 -0.004845685 0.053296817 -0.000609344 0.005425253 -0.008886549 -0.006051452 0.015536394 -0.006551194 0.001704062 -0.013152460 0.018002247 -0.003508654 0.008784550 0.001264537 0.001459909 -0.004029798 0.005742303 0.003773948 -0.012880147 -0.010254319 0.007200052 -0.007163663 -0.011873602 0.002506255 0.007784257 -0.003902915 -0.006974908 0.071150696 0.015579491 0.023432811 -0.005742881 -0.000465453 0.001129284 -0.001604515 -0.000459451 0.000509552 0.001553458 0.003093024 -0.001244997 0.005098967 -0.002442657 -0.001134785 0.004642270 0.001722794 -0.001532886 0.002971680 -0.000952846 0.000244756 0.003426468 0.007267819 -0.001656765 0.001296882 0.002293584 0.000270855 -0.002649246 0.007606098 -0.000974037 -0.000485135 -0.000258485 0.002350827 -0.002769510 0.001000181 0.001377815 -0.002686470 -0.003160125 -0.002792350 0.002303063 -0.007020046 -0.004742949 0.002980308 0.162463387 0.032602447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.37479321447 -1132.37482552085 -0.000032306377 -1132.37481983896 0.000005681889 -1132.37482628690 -0.000006447940 -1132.37482640777 -0.000000120870 -1132.37482643228 -0.000000024517 -1132.37482644679 -0.000000014505 -1132.37482644768 -0.000000000894 -1132.37482644778 -0.000000000094 -1132.37482644780 -0.000000000026 -1132.37482645 10 1.119932332150e+03 -5.220292342154e+03 1.684633121634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 939524096 MDV= 716444782 LenX= 716444782 LenY= 716402316 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= 21115 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 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 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3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03849 0.95854 1.04038 1.01981 0.77053 0.84061 0.78870 0.42190 0.01873 0.02810 0.02019 0.74105 1.22735 0.97818 1.00490 1.13700 0.60419 1.79692 1.79718 1.79647 0.20943 0.20970 0.20796 0.69744 0.69491 0.70601 0.47353 0.46127 0.27607 1.13286 0.85889 0.97976 1.01649 1.20517 1.21143 0.84604 0.48137 0.49966 0.30520 1.13287 0.85889 0.98020 1.01721 1.23712 1.02401 1.00046 0.49786 0.39121 0.39264 1.13255 0.85915 0.97690 0.86847 1.29363 1.03804 1.03596 0.43148 0.36645 0.23214 1.15981 0.83045 0.85950 0.83120 1.14051 0.84780 0.89653 0.44425 0.15643 0.06530 1.15913 0.83111 0.82615 0.73344 0.96923 1.13265 1.02294 0.13408 0.43953 0.17511 1.17444 0.81392 0.74496 0.60955 0.79134 0.85139 0.92943 -0.02329 0.22358 0.01015 1.17438 0.81404 0.75530 0.53982 0.92737 0.76724 0.91985 -0.00343 0.19479 0.11618 1.17439 0.81399 0.75448 0.56227 0.91936 0.76969 0.92266 -0.04232 0.20927 0.13838 1.17441 0.81409 0.76850 0.31060 0.80919 0.81690 0.93871 -0.11110 0.14770 -0.17487 1.17434 0.81407 0.74747 0.57217 0.91648 0.80313 0.90676 0.11647 0.24245 0.14110 1.17435 0.81405 0.75199 0.56710 0.92707 0.78207 0.91418 0.05603 0.21549 0.13432 1.17426 0.81439 0.73427 0.69865 0.93298 0.96651 0.78687 0.19982 0.23439 0.07698 1.17426 0.81439 0.73424 0.69788 0.94418 0.83958 0.90242 0.20732 0.13326 0.17109 1.17453 0.81420 0.79325 0.22585 0.89121 0.75342 0.83918 0.06126 0.13254 0.03752 1.17446 0.81410 0.72557 0.88487 0.89573 0.94197 0.76582 0.18167 0.27508 0.18219 0.50643 0.20564 0.50679 0.20973 0.51289 0.24622 0.50349 0.18008 0.50558 0.21670 0.50646 0.24279 0.50891 0.28099 0.50566 0.21791 0.50885 0.28296 0.50648 0.24247 0.48427 0.21629 0.50233 0.17588 0.50242 0.17641 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 I S O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.054032 0.980436 -0.536888 -0.532463 -0.234771 -0.231776 -0.423370 -0.125462 -0.205541 -0.222152 0.505854 -0.434445 -0.336656 -0.619133 -0.618622 0.277036 -0.841463 0.287921 0.283488 0.240884 0.316433 0.277725 0.250751 0.210102 0.276432 0.208197 0.251047 0.299442 0.321792 0.321169 0.00000 2.04074362e+00 -1.93724211e+00 2.52609290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1871 -4.9240 0.6421 7.1808 -140.5316 -124.4039 -121.7615 16.7887 10.8872 0.5858 -11.6326 4.4951 7.1375 16.7887 10.8872 0.5858 -15.1654 7.8140 -130.2540 -60.2162 -53.6766 -68.4447 -56.8929 -11.6134 -46.2891 -1.0828 -10437.5114 -757.9455 -1352.6299 302.0756 -801.7508 99.3237 114.9714 -668.2406 64.3253 -1780.5422 -1990.0820 -363.2908 73.0053 -269.2872 -5.1762 0 -1132.3748264 7.332E-9 2.799E-5 -8.6485476,3.3419903,5.3065573,12.4819893,8.0943644,0.4355174 C01 [X(C10H13I1N2O3S1)] 2.0407436 -1.9372421 0.2526093 @ 0.000005129 -0.000001887 0.000011604 0.000090035 -0.000019568 -0.000031412 -0.000008509 -0.000010567 0.000034171 -0.000007779 0.000006864 -0.000004172 0.000009389 0.000016376 -0.000027689 0.000055851 -0.000052651 -0.000036217 -0.000021118 0.000031940 -0.000026252 -0.000097213 -0.000001106 0.000000018 0.000010019 0.000017219 0.000001395 0.000013414 -0.000010616 -0.000003632 -0.000007573 -0.000015016 0.000008969 0.000003295 -0.000003155 -0.000000222 -0.000008126 0.000006492 -0.000003187 -0.000045218 0.000034894 0.000099380 -0.000045878 0.000091450 -0.000055558 -0.000016382 -0.000035763 0.000071322 0.000022467 -0.000003672 -0.000031619 -0.000010493 0.000001022 -0.000006168 0.000006868 0.000003812 -0.000000589 -0.000004438 0.000002801 -0.000002087 0.000001389 -0.000004241 -0.000000515 0.000003815 -0.000003336 -0.000010390 0.000010294 -0.000009858 -0.000018805 0.000013288 -0.000010215 -0.000016157 0.000006238 -0.000006704 0.000000675 0.000012869 -0.000019473 0.000005152 0.000007793 -0.000016131 0.000000401 0.000011403 -0.000000108 0.000018139 -0.000005534 -0.000001040 0.000010444 -0.000005296 0.000012237 0.000012999 355.0880699999999 AuxInfo=1/0/N:14,15,12,13,9,10,17,11,8,16,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30ISO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s8;s7;s9s11;s10s11;s6;s6;s5s7;s1s16;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s7;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000283047 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13IN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.0880699999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,17,11,8,16,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30ISO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s8;s7;s9s11;s10s11;s6;s6;s5s7;s1s16;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s7;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18489.inp" -scrdir="/scratch/" chk=000283047-Freq.chk nprocshared=4 mem=3GB #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 000283047 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 30 127 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000059 0.198541 0.031101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.151035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.3520007464 205 467 205 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0880699999999 AuxInfo=1/0/N:14,15,12,13,9,10,17,11,8,16,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30ISO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s8;s7;s9s11;s10s11;s6;s6;s5s7;s1s16;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s7;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.248599 0.000000 9.605633 1.626399 0.000000 10.067855 1.625288 2.868869 0.000000 4.422424 7.078684 8.088080 7.285891 0.000000 10.002087 1.900296 2.802861 2.802744 7.840493 0.000000 3.349463 6.103805 6.732168 6.780525 2.355313 6.947787 0.000000 7.386770 1.895286 2.828732 2.836522 5.307844 3.081256 4.208805 0.000000 6.565939 2.844299 3.082784 4.082718 5.396289 3.867368 3.725239 1.406193 0.000000 7.108827 2.852655 4.091966 3.122332 4.268060 3.844060 3.767417 1.404828 2.469085 0.000000 4.694526 4.683716 5.377665 5.391516 2.998322 5.588170 1.421810 2.788434 2.455386 2.445415 0.000000 5.161575 4.154919 4.471449 5.212879 4.396841 5.083146 2.424994 2.412153 1.406710 2.831955 1.423050 0.000000 5.837592 4.170510 5.226961 4.510770 2.909461 5.072818 2.496757 2.425468 2.852431 1.410384 1.422663 2.468190 0.000000 10.052649 2.791734 4.102492 3.103591 7.406583 1.480703 6.927892 3.495783 4.510702 3.722593 5.642118 5.490139 4.870627 0.000000 9.645437 2.791865 3.105032 4.102018 8.097985 1.480513 6.882842 3.487744 3.750048 4.466211 5.627014 4.881958 5.457343 2.506826 0.000000 3.256788 7.081888 7.880500 7.540559 1.268443 7.879278 1.380238 5.209695 4.964526 4.453990 2.521219 3.750646 3.048120 7.644400 7.934662 0.000000 2.227796 8.533014 9.226296 9.050052 2.380319 9.308370 2.504716 6.643724 6.228952 5.971702 3.875756 4.901152 4.572018 9.097180 9.246769 1.533194 0.000000 7.157318 2.946600 2.608996 4.393778 6.439578 3.884692 4.611515 2.175179 1.094636 3.452553 3.457055 2.188082 3.946324 4.832219 3.522947 5.916869 7.086458 0.000000 8.018799 2.959287 4.418930 2.669210 4.722973 3.843300 4.672432 2.172937 3.452174 1.094929 3.445402 3.926081 2.183392 3.455419 4.770578 5.154269 6.686997 4.341796 0.000000 4.653631 5.013484 5.058107 6.183588 4.902285 5.875402 2.635394 3.410036 2.169202 3.928596 2.188503 1.096727 3.460696 6.391858 5.455457 4.012950 4.875741 2.521018 5.022547 0.000000 5.893320 5.034887 6.205797 5.116253 2.191928 5.857618 2.744007 3.423469 3.943560 2.182232 2.180407 3.453617 1.091261 5.430905 6.343101 2.761917 4.268368 5.037391 2.531262 4.357493 0.000000 10.397236 2.819870 4.291860 2.516930 7.387108 2.112486 7.149440 3.640697 4.871624 3.625808 5.844708 5.845453 4.864252 1.102607 3.431221 7.765095 9.266081 5.288822 3.058198 6.833392 5.302768 0.000000 10.909602 3.741360 4.877308 4.007769 8.306496 2.093724 7.871156 4.563302 5.486041 4.801563 6.631489 6.455698 5.890963 1.105107 2.823098 8.559890 9.979784 5.715207 4.503593 7.302604 6.401998 1.785110 0.000000 9.169547 3.194793 4.552278 3.651397 6.530245 2.185214 6.113747 3.253196 4.172771 3.265089 4.923528 4.919583 4.184660 1.113581 2.771855 6.763859 8.180709 4.663343 3.143123 5.818449 4.691058 1.815825 1.801573 0.000000 9.721129 2.816981 2.515591 4.290096 8.513422 2.112261 7.069501 3.622139 3.623347 4.829796 5.813810 4.848397 5.811568 3.430923 1.102725 8.233503 9.505220 3.090873 5.242508 5.290261 6.788861 4.211060 3.812486 3.756130 0.000000 8.713224 3.199107 3.659530 4.553569 7.326125 2.185496 6.065262 3.249428 3.318336 4.114995 4.910084 4.216765 4.874202 2.769733 1.113762 7.101471 8.353987 3.252110 4.581936 4.746929 5.748790 3.756810 3.184205 2.567812 1.816218 0.000000 10.510629 3.740384 4.005135 4.876542 8.976683 2.093458 7.831722 4.557768 4.832826 5.442332 6.620418 5.909529 6.422523 2.826020 1.105107 8.842668 10.130123 4.572897 5.650296 6.436893 7.250456 3.813071 2.695397 3.192824 1.785249 1.801441 0.000000 2.665559 6.585707 7.003032 7.424876 3.223492 7.417482 1.027499 4.723314 3.949122 4.535634 2.090418 2.545088 3.389169 7.541064 7.176009 2.044881 2.587846 4.655535 5.516870 2.303069 3.755852 7.856421 8.460496 6.744781 7.252712 6.327518 8.115202 0.000000 2.728279 9.064015 9.746164 9.454160 2.706602 9.991400 3.190411 7.195533 6.840059 6.457951 4.487987 5.543781 5.067191 9.787435 10.030979 2.161000 1.100755 7.705627 7.103275 5.541598 4.662210 9.858153 10.713252 8.918156 10.254752 9.194838 10.955998 3.309481 0.000000 2.730116 9.101933 9.896574 9.602129 2.654250 9.699777 3.236476 7.234135 6.893750 6.485851 4.530270 5.601878 5.092713 9.354669 9.615114 2.157708 1.100092 7.773943 7.131569 5.614481 4.674603 9.552723 10.163189 8.369858 9.971579 8.669480 10.425287 3.379165 1.797030 0.000000 C10H13IN2O3S 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 0 355.0880699999999 AuxInfo=1/0/N:14,15,12,13,9,10,17,11,8,16,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30ISO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s8;s7;s9s11;s10s11;s6;s6;s5s7;s1s16;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s7;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7645555 0.0830969 0.0797638 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= 8646 NPrTT= 42866 LenC2= 7619 LenP2D= 24245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.94D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.73812075860 -1130.90766875299 0.830452005608 -1131.76231575358 -0.854647000587 -1131.96924033010 -0.206924576518 -1132.30682408565 -0.337583755557 -1132.33726510827 -0.030441022614 -1132.36715121956 -0.029886111288 -1132.37377340274 -0.006622183184 -1132.37465185406 -0.000878451324 -1132.37475703054 -0.000105176477 -1132.37478328003 -0.000026249489 -1132.37478528170 -0.000002001671 -1132.37478574850 -0.000000466804 -1132.37478583015 -0.000000081644 -1132.37478583685 -0.000000006697 -1132.37478583790 -0.000000001052 -1132.37478583795 -0.000000000056 -1132.37478583796 -0.000000000001 -1132.37478584 18 1.119932002824e+03 -5.220291736069e+03 1.684632946661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 402653184 MDV= 179573534 LenX= 179573534 LenY= 179531068 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652675 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=227312133. 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= 21115 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 5.22D+02 1.04D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 2.70D+02 3.89D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 7.63D-01 1.30D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 4.37D-04 2.57D-03. 74 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 6.07D-08 2.05D-05. 11 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 3.70D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.01D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.976 3.117 186.413 4.184 4.480 114.224 433.150 26.926 479.493 -1.173 20.869 218.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1885.400S 2018-03-30T17:11:26.000+02:00 -88.29761 -18.77998 -18.76675 -18.76666 -14.08050 -14.04344 -10.04990 -9.99445 -9.98146 -9.96556 -9.94945 -9.94806 -9.94684 -9.93770 -9.93557 -9.93490 -7.88893 -5.90897 -5.90657 -5.90636 -0.99323 -0.97583 -0.90370 -0.88396 -0.84835 -0.81646 -0.74525 -0.71888 -0.71399 -0.66495 -0.65789 -0.63711 -0.60978 -0.59592 -0.56012 -0.54672 -0.52610 -0.48741 -0.46538 -0.45525 -0.45407 -0.44210 -0.42857 -0.42769 -0.41816 -0.41326 -0.39809 -0.39635 -0.38968 -0.37750 -0.37093 -0.37064 -0.35892 -0.35405 -0.34861 -0.34439 -0.30898 -0.27149 -0.26553 -0.26082 -0.25763 -0.24758 -0.24281 -0.24191 -0.24089 -0.23434 -0.21035 -0.10517 -0.09887 -0.08859 -0.07527 -0.05266 -0.01584 -0.00536 0.01058 0.01485 0.02484 0.02622 0.05525 0.06985 0.07280 0.07992 0.09261 0.09560 0.09761 0.11895 0.12778 0.13431 0.14065 0.14329 0.14929 0.15285 0.16247 0.17038 0.17195 0.17612 0.19126 0.20703 0.21318 0.23086 0.24007 0.24311 0.24995 0.25325 0.25887 0.26736 0.28276 0.29346 0.29951 0.30710 0.30783 0.31361 0.32171 0.32589 0.33798 0.35241 0.35410 0.36469 0.36894 0.37992 0.39431 0.40607 0.40839 0.44110 0.44762 0.45889 0.46460 0.47855 0.48643 0.50152 0.51393 0.54902 0.55460 0.57707 0.58090 0.59331 0.59813 0.60320 0.61587 0.63252 0.64001 0.67775 0.69453 0.70660 0.72218 0.73320 0.74958 0.75885 0.76978 0.78116 0.79586 0.80847 0.82944 0.83371 0.84622 0.87590 0.89090 0.90296 0.92350 0.93329 0.94658 0.95256 0.96777 0.97638 0.98403 1.02068 1.04236 1.05736 1.07837 1.08810 1.11085 1.11884 1.12972 1.15742 1.18124 1.20267 1.27939 1.34987 1.36095 1.36978 1.44638 1.45969 1.53874 1.65192 5.07090 5.10188 5.14339 7.39169 12.74986 22.25933 22.36592 22.49881 22.51620 22.54139 22.54429 22.56549 22.59539 22.69019 22.74573 31.44691 31.46195 41.44183 41.44431 41.50418 191.63489 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 I S O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.054032 0.980491 -0.536849 -0.532499 -0.234746 -0.231764 -0.423339 -0.125793 -0.205325 -0.221992 0.505744 -0.434527 -0.336518 -0.619152 -0.618630 0.276972 -0.841450 0.287858 0.283466 0.240880 0.316481 0.277717 0.250749 0.210118 0.276446 0.208205 0.251040 0.299443 0.321774 0.321169 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 I S O O O N N C C C C C C C C C C 0.054032 0.980491 -0.536849 -0.532499 -0.234746 -0.231764 -0.123897 -0.125793 0.082533 0.061474 0.505744 -0.193647 -0.020036 0.119432 0.117061 0.276972 -0.198507 0.00000 -2.11100926e+00 -6.26167921e-01 1.76997401e+00 2.82975808e+02 3.11656306e+00 1.86413396e+02 4.18423445e+00 4.47995640e+00 1.14224444e+02 -6.6774 -1.3600 -0.0014 0.0011 0.0014 4.1707 19.3079 33.1155 41.4293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9258 32.8728 41.3939 47.3404 58.7415 71.0184 77.7251 101.9105 150.1414 164.5920 206.2834 215.9178 227.2337 228.8962 245.2775 285.2801 292.8545 318.4643 323.1890 357.3386 394.3109 408.9939 413.1552 422.1789 469.1123 499.2191 526.4532 566.2205 609.0740 625.7707 673.4585 716.5709 732.3991 806.9413 834.6370 836.4658 842.6440 857.2730 867.3639 937.2675 954.4601 966.1285 989.4317 997.3584 1016.7218 1050.9342 1079.7589 1109.0709 1120.9211 1142.5026 1172.3936 1184.6766 1192.2929 1208.0042 1218.6525 1262.9729 1298.2195 1380.3973 1403.4341 1406.2351 1411.0406 1418.1204 1455.5917 1463.0427 1469.6422 1474.6997 1477.1549 1522.2607 1592.6257 1599.5641 1605.6660 2915.7159 2919.4509 3040.0918 3041.5867 3067.3895 3096.5066 3098.3771 3129.0304 3148.2545 3156.8230 3162.8265 3194.8082 3436.3252 5.5583 5.2821 3.1747 4.9304 5.3855 3.5659 4.9323 11.1484 4.5738 7.0642 5.3932 7.3728 2.0140 1.0317 1.9144 7.2370 3.4705 8.3716 6.0341 5.1507 3.1839 5.7241 2.9609 9.6055 4.8986 6.9473 3.2979 2.7589 5.9927 6.4382 6.4783 1.3440 2.4500 15.6965 1.7176 4.4177 1.4798 4.3538 1.4480 6.6540 14.3278 1.3832 5.3859 1.3368 1.4296 2.4210 1.2290 1.3737 1.3100 1.1490 5.1685 1.1281 2.0870 1.6659 1.6113 1.9783 1.3778 4.6593 3.1118 1.2373 1.1440 1.1409 1.0463 1.0502 1.0971 1.7183 1.2014 2.2843 6.8414 4.4938 6.7327 1.0468 1.0461 1.0868 1.0857 1.0567 1.0984 1.0994 1.0902 1.1075 1.0911 1.0954 1.0952 1.0771 0.0007 0.0034 0.0032 0.0065 0.0109 0.0106 0.0176 0.0682 0.0607 0.1128 0.1352 0.2025 0.0613 0.0318 0.0679 0.3470 0.1754 0.5002 0.3713 0.3875 0.2917 0.5641 0.2978 1.0087 0.6351 1.0201 0.5385 0.5211 1.3098 1.4854 1.7311 0.4066 0.7743 6.0220 0.7050 1.8211 0.6191 1.8852 0.6418 3.4440 7.6903 0.7607 3.1066 0.7834 0.8707 1.5754 0.8442 0.9955 0.9698 0.8837 4.1857 0.9328 1.7480 1.4323 1.4099 1.8592 1.3681 5.2310 3.6111 1.4416 1.3420 1.3518 1.3061 1.3245 1.3961 2.2017 1.5445 3.1188 10.2241 6.7743 10.2271 5.2434 5.2533 5.9179 5.9177 5.8579 6.2054 6.2185 6.2890 6.4673 6.4063 6.4560 6.5860 7.4936 2.6369 3.9623 3.6220 1.4904 0.8470 5.3709 2.9599 2.1671 0.3964 1.1220 0.6169 7.9642 4.1755 0.1729 4.4845 0.6093 3.3578 22.5932 10.2234 3.9834 4.6777 1.0989 0.0487 41.0008 11.9171 93.4782 77.9436 25.1744 75.5921 63.9946 1.4377 29.6310 4.5478 97.7910 8.3738 11.8467 38.9073 43.5620 42.3349 5.0059 67.5392 3.1342 0.7572 3.2687 0.5332 36.3145 0.0027 22.9814 16.6725 0.3752 11.3520 14.7600 11.1833 15.6251 47.1642 22.4453 20.1192 167.2771 14.4960 37.2212 10.6242 1.8998 25.1793 3.8971 24.5454 55.5889 23.4383 688.0440 229.1912 9.1519 61.7875 25.6700 88.1326 3.7196 43.4202 0.6612 1.9135 2.1870 9.9701 0.4051 1.5950 6.7794 5.3558 152.2259 53 16 8 8 8 7 7 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