Gaussian 09 GINC-KIMIK2019 CBGUSER 000218169 EM64L-G09RevD.01 29-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 288.2586999999998 0 1 AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,4,5,6,3,1,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SSOOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6293.inp" -scrdir="/scratch/" chk=000218169.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 000218169 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 19 2 18 4 5 6 16 19 35 11 17 17 30 31 10 11 20 21 12 13 22 23 14 24 15 25 16 26 16 27 18 28 29 32 33 34 2.0714 1.8182 1.6492 1.4175 1.4389 1.3895 1.4492 1.005 1.4723 1.3013 1.4206 1.0136 1.0231 1.5011 1.5463 1.1112 1.1079 1.4108 1.3988 1.1174 1.111 1.388 1.0921 1.4018 1.0898 1.4092 1.0897 1.3953 1.0848 1.5107 1.1198 1.107 1.0979 1.0939 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 1 1 1 4 4 5 16 2 11 17 17 30 10 10 10 11 11 20 9 9 12 7 7 7 9 9 22 10 10 14 10 10 15 12 12 16 13 13 16 3 3 14 7 7 8 1 1 1 17 17 28 3 3 3 32 32 33 1 2 2 2 2 2 2 3 4 7 8 8 8 9 9 9 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 19 19 19 19 19 19 18 4 5 6 5 6 6 19 35 17 30 31 31 11 20 21 20 21 21 12 13 13 9 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 8 18 18 17 28 29 28 29 29 32 33 34 33 34 34 105.5729 97.8739 110.7851 108.2094 108.3304 106.5523 122.2547 117.5927 116.9 123.0163 116.0085 117.4328 110.3858 111.93 110.3184 110.9665 108.7991 109.1349 105.4653 119.2125 121.1358 119.5855 112.205 105.3694 113.8347 108.7899 110.0279 106.2218 120.6125 119.6284 119.7412 120.7977 120.0596 119.137 118.4186 121.5138 120.0628 118.1861 120.0113 121.8023 112.0232 125.7833 122.1845 127.8888 116.83 114.8704 108.7615 105.8805 113.3185 110.4303 112.4829 105.7232 102.0407 110.104 110.2159 110.718 111.3501 111.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 18 18 18 2 2 2 1 5 6 19 19 16 16 16 17 17 17 11 11 30 30 31 31 11 11 20 20 21 21 10 10 10 20 20 20 21 21 21 9 9 13 13 9 9 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 27 7 7 7 8 8 8 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 2 2 2 18 18 18 4 4 4 16 16 19 19 19 11 11 11 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 4 5 6 17 28 29 35 35 35 14 15 32 33 34 9 22 23 8 18 7 18 7 18 12 13 12 13 12 13 7 22 23 7 22 23 7 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 3 15 3 15 3 14 3 14 1 28 29 1 28 29 151.8705 -95.0454 41.4896 -92.4911 148.8288 33.3973 -103.2431 141.7195 8.4852 172.2131 -6.7082 -178.4223 63.9795 -60.0474 -94.2443 147.5263 31.5397 -7.3845 -179.5971 29.7154 -157.9433 163.3426 -24.316 -97.7964 79.2313 23.5031 -159.4691 140.0159 -42.9563 55.129 171.3137 -72.7038 -67.0434 49.1413 165.1239 178.3576 -65.4577 50.5249 173.7531 -4.7022 -3.3214 178.2232 -172.7855 6.3386 4.2313 -176.6446 -0.7431 -179.95 177.7106 -1.4964 -1.0187 178.7997 179.8493 -0.3324 -174.8811 4.0849 4.3378 -176.6962 175.6134 -3.2049 -4.2015 176.9801 -95.1056 20.6742 138.5225 91.6633 -152.5569 -34.7086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10793 LenP2D= 33913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00503 0.00650 0.00975 0.01132 0.01321 0.01374 0.01455 0.01637 0.01792 0.01916 0.01991 0.02035 0.02076 0.02086 0.02093 0.02136 0.02174 0.02467 0.03423 0.03947 0.04214 0.04878 0.05323 0.05809 0.06298 0.06614 0.07133 0.07676 0.09054 0.10070 0.10623 0.10905 0.11468 0.11562 0.13101 0.13607 0.14689 0.15335 0.15918 0.15946 0.15972 0.15974 0.15995 0.16016 0.16077 0.16217 0.16514 0.17071 0.17692 0.18253 0.19982 0.22010 0.22573 0.22790 0.23077 0.23577 0.24310 0.25060 0.25324 0.26709 0.27331 0.27861 0.29061 0.30692 0.31754 0.31914 0.31966 0.32324 0.32500 0.32825 0.32883 0.33047 0.33918 0.34232 0.34440 0.34576 0.34849 0.34877 0.35495 0.37005 0.38560 0.40103 0.40819 0.41413 0.42369 0.43510 0.45133 0.45237 0.45672 0.45742 0.46687 0.47278 0.49960 0.55599 0.66765 0.77546 1.05978 1.84437 9.17317 RFO step: Lambda=-3.90991796D-06. 1 2 3 0.00238571 0.00000417 0.00000000 0.00000152 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.76202 3.57929 3.40299 3.03582 3.09676 2.68974 2.78156 1.96676 2.79293 2.50099 2.61627 1.92590 1.95193 2.86529 2.97409 2.08762 2.09189 2.68208 2.68168 2.08972 2.10859 2.65604 2.06850 2.67643 2.07397 2.66865 2.06665 2.66900 2.06762 2.86091 2.08674 2.08630 2.07759 2.08612 2.08925 1.75857 1.80900 1.97425 1.85718 1.83640 1.90413 2.06553 2.07048 1.96277 2.09072 2.09327 2.08759 2.04400 1.94232 1.92719 1.95190 1.88311 1.87437 1.88218 2.08569 2.12696 2.06166 1.96906 1.87088 1.98964 1.87168 1.88956 1.86670 2.11647 2.08348 2.08139 2.11923 2.08714 2.07632 2.07994 2.11115 2.09081 2.06847 2.09305 2.12129 2.00034 2.16874 2.11334 2.23969 2.04953 1.99380 1.99108 1.80952 1.88785 1.90784 1.95943 1.90076 1.83622 1.92085 1.93445 1.92039 1.91945 1.93041 2.44934 -1.85442 0.44235 -1.52553 2.68444 0.66825 -1.48454 2.72179 0.48873 -3.10780 0.07563 3.13108 1.06293 -1.07807 -1.68325 2.54351 0.48130 0.02398 -3.09655 0.19779 -2.96431 2.96892 -0.19318 -1.56495 1.43117 0.52589 -2.76118 2.62185 -0.66522 1.04669 3.10264 -1.17199 -1.07011 0.98584 2.99440 -3.09485 -1.03890 0.96966 2.91838 -0.15756 -0.08315 3.12409 -2.90556 0.20185 0.09248 -3.08330 -0.01033 -3.09745 3.06570 -0.02142 -0.00809 3.10472 -3.11570 -0.00289 -3.00242 0.09879 0.08535 -3.09663 3.00784 -0.08933 -0.10448 3.08154 -1.69929 0.31716 2.42834 1.46043 -2.80631 -0.69513 -0.00019 0.00006 0.00043 -0.00036 -0.00008 0.00025 0.00009 -0.00016 -0.00033 -0.00009 0.00013 0.00007 0.00007 -0.00007 -0.00010 0.00005 -0.00004 -0.00014 0.00004 0.00002 0.00003 -0.00017 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 0.00013 -0.00006 -0.00018 0.00014 0.00000 0.00002 -0.00007 -0.00001 -0.00019 -0.00020 -0.00007 0.00006 0.00009 0.00015 -0.00005 0.00017 0.00013 -0.00098 -0.00005 -0.00001 0.00005 -0.00103 0.00023 0.00033 0.00035 0.00029 -0.00014 -0.00019 0.00012 0.00005 -0.00083 0.00032 0.00018 0.00034 0.00012 -0.00007 0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00003 0.00004 -0.00005 0.00001 -0.00001 -0.00003 0.00004 -0.00010 0.00013 -0.00004 -0.00024 0.00026 -0.00002 -0.00044 0.00004 0.00014 0.00029 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00008 0.00041 0.00025 0.00016 -0.00003 0.00010 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00048 0.00034 0.00010 0.00000 -0.00016 -0.00008 0.00008 -0.00008 0.00007 0.00007 -0.00004 -0.00001 -0.00012 0.00019 0.00008 -0.00019 -0.00007 0.00009 -0.00007 0.00006 0.00021 -0.00024 -0.00011 0.00004 -0.00018 -0.00009 -0.00009 0.00001 0.00020 0.00009 0.00007 -0.00003 0.00002 0.00008 -0.00008 -0.00002 0.00000 -0.00008 0.00010 0.00002 0.00009 0.00005 0.00003 -0.00001 -0.00010 -0.00006 -0.00002 0.00003 0.00010 0.00008 0.00027 -0.00003 -0.00005 0.00014 0.00032 -0.00032 0.00008 -0.00009 -0.00013 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00017 0.00007 -0.00015 -0.00008 0.00003 -0.00002 -0.00005 0.00013 0.00011 -0.00003 -0.00017 -0.00005 0.00007 0.00001 -0.00007 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00018 -0.00008 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1.95166 1.88376 1.87416 1.88225 2.08546 2.12719 2.06172 1.96899 1.87081 1.98966 1.87139 1.88992 1.86671 2.11642 2.08340 2.08148 2.11909 2.08726 2.07630 2.08005 2.11097 2.09086 2.06851 2.09291 2.12138 2.00036 2.16887 2.11317 2.23950 2.04908 1.99440 1.99112 1.80939 1.88677 1.90853 1.95933 1.90137 1.83634 1.92089 1.93460 1.92010 1.91941 1.93043 2.44839 -1.85600 0.44041 -1.52438 2.68480 0.66844 -1.48615 2.72168 0.48817 -3.10758 0.07638 3.13099 1.06309 -1.07806 -1.68225 2.54495 0.48276 0.02389 -3.09453 0.19856 -2.96560 2.97131 -0.19285 -1.56350 1.43309 0.52801 -2.75859 2.62407 -0.66252 1.04716 3.10280 -1.17177 -1.07007 0.98557 2.99418 -3.09512 -1.03948 0.96913 2.91725 -0.15792 -0.08476 3.12325 -2.90443 0.20155 0.09405 -3.08315 -0.00979 -3.09631 3.06546 -0.02107 -0.00857 3.10353 -3.11477 -0.00268 -3.00132 0.09939 0.08585 -3.09662 3.00667 -0.08995 -0.10492 3.08165 -1.70167 0.31510 2.42747 1.45987 -2.80655 -0.69418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001031 0.000193 0.008204 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.687186e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 19 2 18 4 5 6 16 19 35 11 17 17 30 31 10 11 20 21 12 13 22 23 14 24 15 25 16 26 16 27 18 28 29 32 33 34 2.52 1.8941 1.8008 1.6065 1.6387 1.4233 1.4719 1.0408 1.478 1.3235 1.3845 1.0191 1.0329 1.5162 1.5738 1.1047 1.107 1.4193 1.4191 1.1058 1.1158 1.4055 1.0946 1.4163 1.0975 1.4122 1.0936 1.4124 1.0941 1.5139 1.1043 1.104 1.0994 1.1039 1.1056 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 1 1 1 4 4 5 16 2 11 17 17 30 10 10 10 11 11 20 9 9 12 7 7 7 9 9 22 10 10 14 10 10 15 12 12 16 13 13 16 3 3 14 7 7 8 1 1 1 17 17 28 3 3 3 32 32 33 1 2 2 2 2 2 2 3 4 7 8 8 8 9 9 9 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 19 19 19 19 19 19 18 4 5 6 5 6 6 19 35 17 30 31 31 11 20 21 20 21 21 12 13 13 9 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 8 18 18 17 28 29 28 29 29 32 33 34 33 34 34 100.7586 103.6479 113.116 106.4083 105.2182 109.0985 118.346 118.6298 112.4584 119.7892 119.9354 119.6099 117.1128 111.2866 110.4198 111.8354 107.8941 107.3932 107.8407 119.5012 121.8657 118.1246 112.819 107.1936 113.9978 107.2391 108.2636 106.9538 121.265 119.3749 119.2547 121.4229 119.5844 118.9643 119.172 120.9601 119.7945 118.5148 119.9231 121.5409 114.611 124.2594 121.0855 128.325 117.4291 114.2362 114.0802 103.6778 108.166 109.3111 112.267 108.9054 105.2078 110.0566 110.836 110.0303 109.9765 110.6046 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 18 18 18 2 2 2 1 5 6 19 19 16 16 16 17 17 17 11 11 30 30 31 31 11 11 20 20 21 21 10 10 10 20 20 20 21 21 21 9 9 13 13 9 9 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 27 7 7 7 8 8 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 2 2 2 18 18 18 4 4 4 16 16 19 19 19 11 11 11 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 4 5 6 17 28 29 35 35 35 14 15 32 33 34 9 22 23 8 18 7 18 7 18 12 13 12 13 12 13 7 22 23 7 22 23 7 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 3 15 3 15 3 14 3 14 1 28 29 1 28 140.337 -106.2503 25.3447 -87.4062 153.8069 38.2878 -85.0577 155.9471 28.0022 -178.064 4.3333 179.3979 60.9012 -61.7687 -96.4434 145.7326 27.5765 1.3738 -177.4191 11.3326 -169.8423 170.1064 -11.0685 -89.6648 81.9999 30.1313 -158.2039 150.221 -38.1143 59.9706 177.7679 -67.15 -61.3129 56.4844 171.5665 -177.322 -59.5247 55.5573 167.2111 -9.0277 -4.7642 178.9971 -166.4765 11.565 5.2985 -176.6601 -0.5917 -177.4706 175.6514 -1.2274 -0.4634 177.8874 -178.5167 -0.1658 -172.0259 5.6605 4.89 -177.4236 172.3368 -5.1181 -5.9861 176.559 -97.3621 18.1718 139.1338 83.6764 -160.7897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2586999999998 AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,4,5,6,3,1,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SSOOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.071370 0.000000 4.720383 3.936329 0.000000 2.818934 1.649198 2.915171 0.000000 2.895485 1.417517 5.123373 2.489908 0.000000 2.867720 1.438913 3.619957 2.478396 2.501383 0.000000 3.444712 4.897786 6.005345 5.639264 5.958807 4.663652 0.000000 3.464999 3.784197 4.911355 4.751473 4.894750 2.911827 2.445895 0.000000 5.009530 6.220016 5.648163 6.387389 7.523675 5.838579 2.505894 3.771617 0.000000 4.395705 5.247496 4.157392 5.187375 6.628639 4.830453 2.952948 3.379589 1.501077 0.000000 4.725965 5.989219 6.279308 6.551750 7.172766 5.532188 1.472335 2.982047 1.546273 2.525453 0.000000 3.613714 4.564027 3.604728 4.237602 5.900154 4.509748 3.298978 3.833780 2.512102 1.410792 3.421956 0.000000 5.061993 5.403770 3.716241 5.327184 6.812533 4.665256 3.816557 3.347782 2.526121 1.398806 3.271020 2.428093 0.000000 3.562223 3.925136 2.320576 3.213403 5.258314 3.923054 4.294960 4.158960 3.791930 2.431301 4.584588 1.388007 2.809180 0.000000 5.028179 4.867458 2.478855 4.551514 6.256298 4.081790 4.707733 3.699078 3.812860 2.435060 4.476761 2.814586 1.401770 2.455095 0.000000 4.297752 4.063744 1.389472 3.396548 5.425369 3.632440 4.865634 4.042891 4.273289 2.777251 4.980752 2.402975 2.399896 1.409234 1.395300 0.000000 2.712037 3.802159 5.350885 4.750217 4.849632 3.449749 1.301332 1.420640 3.334798 3.234581 2.439099 3.425158 3.769474 4.032501 4.324733 4.394503 0.000000 1.818215 3.101396 5.729605 4.306004 3.822468 3.225570 2.398006 2.470988 4.620430 4.413691 3.798525 4.176105 5.020371 4.531049 5.316918 5.047150 1.510733 0.000000 5.734567 4.571279 1.449206 3.778273 5.630849 3.924442 6.873980 5.344293 6.537772 5.072442 7.054805 4.816627 4.275984 3.658544 2.884070 2.428207 6.095477 6.532221 0.000000 5.094831 6.559954 6.117591 6.632215 7.806005 6.407562 2.810986 4.550815 1.111215 2.155558 2.175585 2.623314 3.416064 4.006557 4.583182 4.787521 3.818760 4.874169 7.168220 0.000000 6.087865 7.184542 6.217323 7.303489 8.517082 6.679900 3.447738 4.495243 1.107950 2.161246 2.177536 3.350615 2.749428 4.541155 4.127860 4.828918 4.268703 5.637510 6.981526 1.766054 0.000000 5.471102 6.909692 7.359255 7.522548 8.017531 6.531530 2.070890 3.925717 2.180080 3.472121 1.117449 4.301131 4.286751 5.554864 5.550065 6.049073 3.236328 4.419970 8.165188 2.428313 2.538699 0.000000 5.242189 6.192503 6.354986 6.844453 7.383165 5.488028 2.173532 2.704659 2.191369 2.889876 1.111037 4.008855 3.147672 4.996975 4.332144 5.089134 2.692972 4.165600 6.915854 3.088581 2.457624 1.782345 0.000000 3.545683 4.898114 4.467693 4.603173 6.116130 5.101134 3.272662 4.393401 2.709013 2.169457 3.559876 1.092139 3.415570 2.150198 3.906689 3.398019 3.638380 4.178075 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AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,3,1;4,5,6,2/E:(2,3)(4,5);(2,3)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1;2.1,3.1,4.3/rA:35S1S3OOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519953 0.000000 4.819407 3.800069 0.000000 3.425561 1.800785 2.646998 0.000000 3.479888 1.606487 5.125873 2.709686 0.000000 3.371743 1.638737 3.718819 2.803460 2.786783 0.000000 3.644158 5.262906 5.985749 6.104394 6.567705 4.907806 0.000000 3.500652 3.797565 4.547597 4.739146 5.182109 2.845976 2.437379 0.000000 5.297117 6.598787 5.727128 6.831073 8.126350 6.151697 2.542723 3.703410 0.000000 4.731357 5.628245 4.243630 5.589223 7.214280 5.223285 3.033433 3.285111 1.516244 0.000000 4.937766 6.276240 6.232449 6.917959 7.698281 5.679751 1.477956 2.923021 1.573820 2.551179 0.000000 3.802613 4.863987 3.682728 4.643705 6.397033 4.866897 3.254364 3.532121 2.536310 1.419296 3.379326 0.000000 5.453617 5.741973 3.766335 5.591831 7.344045 5.041617 3.970457 3.375334 2.566060 1.419082 3.340406 2.434554 0.000000 3.659668 4.071390 2.386288 3.460153 5.584788 4.218593 4.229183 3.769402 3.828902 2.461809 4.521303 1.405514 2.819985 0.000000 5.364730 5.086816 2.506808 4.656650 6.647145 4.409108 4.809915 3.616880 3.859373 2.472932 4.497850 2.829131 1.416305 2.459412 0.000000 4.487663 4.153983 1.423347 3.436571 5.682235 3.897895 4.871110 3.748335 4.327327 2.830570 4.948792 2.429960 2.431175 1.412187 1.412376 0.000000 2.866965 4.077137 5.234163 5.094018 5.372501 3.621575 1.323466 1.384471 3.367069 3.302513 2.424761 3.323558 3.926751 3.878266 4.409490 4.331740 0.000000 1.894080 3.423399 5.631947 4.734749 4.411782 3.431952 2.426828 2.435065 4.684258 4.520696 3.805935 4.129032 5.202018 4.414942 5.437002 5.019053 1.513928 0.000000 6.045310 4.605090 1.471939 3.552782 5.769497 4.176555 6.996712 5.231124 6.640887 5.178528 7.091341 4.915213 4.339327 3.743511 2.927838 2.490027 6.176703 6.660028 0.000000 5.334244 6.965424 6.234807 7.149028 8.439054 6.752485 2.787194 4.431706 1.104718 2.165229 2.183056 2.673706 3.445069 4.075775 4.634507 4.863100 3.799717 4.895241 7.295646 0.000000 6.377369 7.538380 6.338088 7.715592 9.089453 6.953367 3.462190 4.442525 1.106981 2.184715 2.178048 3.418450 2.779717 4.628574 4.186566 4.921569 4.288596 5.683966 7.093201 1.787494 0.000000 5.713159 7.238349 7.324780 7.951928 8.597796 6.670055 2.091283 3.886543 2.175163 3.479330 1.105833 4.296214 4.304822 5.527801 5.541160 6.023550 3.240981 4.462973 8.188313 2.452854 2.466483 0.000000 5.385453 6.313559 6.157186 7.003838 7.741576 5.442634 2.184218 2.624265 2.196051 2.841930 1.115817 3.877487 3.138780 4.817369 4.243746 4.929274 2.643305 4.125395 6.808083 3.090736 2.460672 1.785366 0.000000 3.609241 5.183122 4.541523 5.064774 6.606990 5.421555 3.149316 4.046741 2.733234 2.176390 3.499395 1.094603 3.428539 2.162709 3.923493 3.419259 3.454557 4.035901 5.867964 2.436182 3.711380 4.237872 4.254771 0.000000 6.366000 6.614821 4.665340 6.566578 8.198953 5.726666 4.400627 3.835716 2.790394 2.180854 3.456265 3.432150 1.097496 3.917369 2.171610 3.423425 4.472009 5.870940 4.996372 3.790140 2.593285 4.274332 3.009537 4.340166 0.000000 3.369813 3.802438 2.573343 2.952238 5.157102 4.366874 4.801056 4.425104 4.704689 3.455446 5.327766 2.180132 3.913557 1.093624 3.444652 2.173726 4.382559 4.568316 4.041527 4.776555 5.574885 6.291781 5.719146 2.503184 5.010916 0.000000 6.222851 5.584080 2.798779 5.115635 7.067420 4.714086 5.682101 4.201996 4.732746 3.458506 5.281427 3.923173 2.179239 3.456685 1.094136 2.192871 5.198839 6.227440 2.628997 5.589865 4.897424 6.298763 4.839022 5.017579 2.493610 4.355052 0.000000 2.407500 4.352098 6.596623 5.634628 5.163277 4.509915 2.516665 3.339824 4.939320 5.052189 3.980912 4.654786 5.921556 5.139036 6.317551 5.910228 2.148732 1.104253 7.693094 4.955747 5.940813 4.394934 4.486083 4.322227 6.551072 5.233739 7.165428 0.000000 2.471903 3.238752 5.941918 4.830323 3.982106 3.055479 3.271140 2.628589 5.540804 5.320661 4.533026 5.013866 5.790605 5.124025 5.887067 5.509517 2.185755 1.104024 6.803324 5.871540 6.473810 5.177549 4.630839 5.048158 6.391284 5.265980 6.538016 1.796734 0.000000 4.324992 4.522513 4.452521 5.194563 5.981834 3.457174 2.724752 1.019140 3.248048 2.793571 2.665201 3.404238 2.599108 3.728250 3.000499 3.494963 2.088928 3.377683 4.999990 4.154880 3.800793 3.675234 2.113657 4.094468 2.892400 4.576922 3.509381 4.205026 3.641800 0.000000 3.333106 2.991333 4.167678 4.052978 4.323168 1.842750 3.331013 1.032918 4.619950 3.972640 3.946199 3.993491 3.896185 3.870112 3.760431 3.686355 2.096861 2.571114 4.755055 5.318397 5.371513 4.911909 3.631014 4.555244 4.435856 4.377183 4.220587 3.625991 2.453785 1.750737 0.000000 6.388219 4.664626 2.055318 3.417016 5.576269 4.456429 7.804486 5.996350 7.618648 6.146444 8.029511 5.725178 5.399096 4.440455 3.996305 3.361850 6.902177 7.190326 1.099416 8.217870 8.128282 9.133235 7.778783 6.595593 6.088980 4.497682 3.724149 8.226969 7.255269 5.891400 5.391886 0.000000 6.867874 5.640145 2.121270 4.529067 6.850501 5.180021 7.472940 5.859684 6.738795 5.275282 7.375255 5.152781 4.306614 4.085391 2.927465 2.791011 6.797570 7.438517 1.103929 7.400331 7.048252 8.442778 7.077237 6.148627 4.847062 4.489539 2.440219 8.439340 7.666693 5.465627 5.527263 1.805210 0.000000 6.041719 4.474496 2.132275 3.836435 5.640717 3.674527 6.730761 4.714793 6.546320 5.185463 6.792268 5.129082 4.224660 4.122112 2.894034 2.809865 5.828786 6.372272 1.105582 7.318846 6.963461 7.881266 6.361638 6.119778 4.740170 4.565467 2.410388 7.445716 6.386133 4.454400 4.181109 1.805973 1.816587 0.000000 3.783722 2.399571 1.609696 1.040762 3.593865 2.858450 5.870397 4.421076 6.253185 4.905583 6.483441 4.071282 4.750731 2.787262 3.708455 2.490852 4.930111 4.888355 2.615222 6.651452 7.054345 7.556165 6.505890 4.673800 5.713769 2.500666 4.131586 5.843953 5.078568 4.685491 3.824341 2.675995 3.548706 2.984938 0.000000 0.4046650 0.2848765 0.1991422 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10679 LenP2D= 33414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1633.13199876093 -1632.70644473061 0.425554030317 -1633.28202754510 -0.575582814491 -1631.18148955057 2.100537994531 -1633.67702485329 -2.495535302720 -1633.73998650201 -0.062961648721 -1633.79407453395 -0.054088031936 -1633.79961220181 -0.005537667867 -1633.80087513643 -0.001262934621 -1633.80097265413 -0.000097517696 -1633.80098041733 -0.000007763199 -1633.80109544992 -0.000115032587 -1633.80109480677 0.000000643151 -1633.80109655422 -0.000001747454 -1633.80109716976 -0.000000615546 -1633.80109729380 -0.000000124039 -1633.80109730159 -0.000000007787 -1633.80109730259 -0.000000000997 -1633.80109730271 -0.000000000122 -1633.80109730273 -0.000000000016 -1633.80109730268 0.000000000042 -1633.80109730 21 1.629967727449e+03 -7.702369513861e+03 2.511817209663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78754441e+00 6.27927877e-01 9.16339948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006498649 0.031626726 -0.084818228 -0.065538328 0.020243293 -0.093544415 0.009212194 -0.013100850 -0.001512713 -0.036023296 -0.046564552 -0.031218343 0.187617797 -0.114381856 0.022602136 -0.088130408 0.078254734 0.169184868 -0.001614375 0.003885842 -0.012803099 0.002669427 -0.004285425 -0.013697754 -0.006067628 0.008705871 -0.010616673 -0.000894167 0.007144298 -0.009570144 0.010609652 0.011833547 0.000463406 0.000966556 0.004582233 -0.005709805 -0.002479470 0.002218491 0.003898631 -0.003158066 -0.000057424 -0.000690990 -0.003753630 -0.001810402 0.005866150 0.005848988 -0.001350690 -0.014158481 0.002147047 0.009874039 0.024670651 0.014345337 0.024353476 0.011535534 0.001201049 -0.011587138 -0.002947524 0.001591196 -0.001540029 0.003539910 0.001286098 0.001411082 0.002265957 -0.004312398 -0.004893717 0.002736122 -0.001617455 -0.001743862 0.002909392 0.001085480 0.001175780 -0.000970230 -0.001840126 0.004130606 0.002451737 0.001054142 -0.002219452 -0.000359079 -0.002264711 -0.001761768 0.005675500 -0.010009756 -0.006229816 0.004400730 -0.003013930 -0.004235634 -0.000159314 -0.007622504 0.007368648 0.000862016 0.007109515 -0.004264267 0.000145416 -0.002297540 -0.002100115 0.007729150 -0.006314152 0.000211169 0.004200685 0.002028879 0.002110282 0.007038958 -0.008320068 0.002996878 0.000599847 0.187617797 0.034042157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1633.91596403646 -1633.91600336332 -0.000039326856 -1633.91594802756 0.000055335758 -1633.91600875132 -0.000060723761 -1633.91601246346 -0.000003712141 -1633.91599869094 0.000013772517 -1633.91599818667 0.000000504273 -1633.91599672019 0.000001466484 -1633.91599965804 -0.000002937858 -1633.91599985411 -0.000000196064 -1633.91599989286 -0.000000038753 -1633.91599989442 -0.000000001561 -1633.91599989499 -0.000000000571 -1633.91599989519 -0.000000000200 -1633.91599989520 -0.000000000010 -1633.91599989523 -0.000000000022 -1633.91599990 16 1.627772651308e+03 -7.552684475493e+03 2.438969586915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.315532 -88.117277 -18.835965 -18.801269 -18.796624 -18.796483 -14.015567 -13.985457 -9.989008 -9.985886 -9.977284 -9.950978 -9.933759 -9.931743 -9.928414 -9.928118 -9.922862 -9.919812 -9.915198 -7.905380 -7.715679 -5.925487 -5.924694 -5.921408 -5.740241 -5.735398 -5.723744 -1.008210 -1.000543 -0.916495 -0.907550 -0.879826 -0.802356 -0.795434 -0.736858 -0.723409 -0.701492 -0.682544 -0.654665 -0.638031 -0.609089 -0.577109 -0.570208 -0.540817 -0.522485 -0.505520 -0.494376 -0.490865 -0.461039 -0.454425 -0.443147 -0.438924 -0.434691 -0.425017 -0.417475 -0.407258 -0.401255 -0.398972 -0.391267 -0.385276 -0.372171 -0.361143 -0.355625 -0.350148 -0.342398 -0.327007 -0.316025 -0.310626 -0.299620 -0.295348 -0.286958 -0.276453 -0.272669 -0.263456 -0.261705 -0.250079 -0.223232 -0.218576 -0.208242 -0.200320 -0.180996 -0.088291 -0.061250 -0.055415 -0.048986 -0.037775 0.000539 0.010362 0.027819 0.062759 0.068656 0.072513 0.075884 0.101917 0.104931 0.117970 0.121046 0.129674 0.133246 0.135366 0.137739 0.143826 0.148055 0.151646 0.159315 0.162746 0.166170 0.167895 0.176430 0.188969 0.197106 0.212336 0.220576 0.230575 0.232572 0.255431 0.266713 0.272415 0.277897 0.284698 0.287552 0.295182 0.299843 0.305717 0.313540 0.329355 0.330980 0.344117 0.345261 0.355080 0.361103 0.373910 0.384990 0.391378 0.394037 0.397800 0.403137 0.411816 0.419985 0.427750 0.445420 0.454066 0.463749 0.477982 0.483259 0.486599 0.502225 0.517555 0.526056 0.541605 0.548061 0.562197 0.563077 0.590720 0.598902 0.610294 0.616611 0.626302 0.629371 0.631693 0.641174 0.658922 0.662422 0.678681 0.685069 0.713608 0.725855 0.740759 0.749737 0.761942 0.767462 0.782959 0.807705 0.832424 0.837796 0.862493 0.869775 0.876105 0.905892 0.912328 0.926362 0.942261 0.948710 0.964572 0.984143 0.993065 1.015724 1.026435 1.041908 1.045176 1.071829 1.085198 1.098326 1.106844 1.131222 1.136974 1.154031 1.178211 1.200708 1.211161 1.247522 1.277190 1.339987 1.364488 1.379310 1.397723 1.422367 1.489868 1.498967 1.611347 1.769309 5.016675 5.017861 5.029558 5.126428 5.152724 5.197444 7.098332 7.356830 22.293330 22.422397 22.485376 22.514025 22.559244 22.565539 22.599756 22.622738 22.654376 22.691444 22.764384 31.482524 31.552608 41.377118 41.383324 41.469940 41.529646 191.286788 191.584451 121.098607 121.096436 29.116987 29.117304 29.118243 29.119064 22.045453 22.047270 15.957150 15.958121 15.958366 15.955636 15.958507 15.954653 15.954773 15.955440 15.953999 15.954457 15.957032 18.408446 18.396092 17.471131 17.475413 17.480435 17.455698 17.461987 17.477554 2.578881 2.579773 2.795792 2.861358 1.853679 1.664982 1.829993 1.674397 1.744162 1.595158 1.649036 2.025727 2.411002 2.163382 1.629687 1.668856 1.555951 1.547797 1.513133 1.743308 1.613189 1.409494 1.434045 1.311365 1.671782 1.560325 2.552532 1.212805 1.349836 1.259643 1.283908 1.350769 1.291643 1.754948 1.549918 1.469238 1.401768 1.370679 1.751109 1.446791 1.767985 1.609430 1.635163 2.247250 2.323273 2.288561 2.406625 2.208114 1.230162 1.799512 1.726135 1.766736 1.841285 2.865703 3.297013 1.412393 2.323826 1.858260 2.663110 2.762108 2.044660 2.138878 1.438498 1.353873 1.369947 1.613861 1.413012 1.157695 1.449937 1.182621 1.514272 1.458207 1.299054 1.361883 1.370894 1.392328 1.613929 1.347573 1.679709 1.588176 1.576740 1.430800 1.443028 1.428318 1.338044 1.411883 1.310709 1.613987 1.284782 1.604512 1.656958 1.550655 1.413119 1.591362 1.468714 1.592762 1.513889 1.558152 1.693767 2.226121 1.556678 1.652165 2.021129 2.276677 1.892430 1.636105 2.023429 2.000439 2.558814 2.360217 2.196501 2.226005 2.290283 2.190686 2.241618 2.357370 2.183003 2.425331 2.358458 2.346646 2.409792 2.397591 2.256186 2.605407 2.542916 2.401890 2.698860 2.586469 2.752614 2.375566 2.358592 2.353814 2.665595 2.610007 2.373410 2.148632 2.404043 2.253683 2.477495 2.323386 2.529765 2.670593 2.622339 2.659187 2.596007 2.558795 2.638425 2.756992 2.833411 2.756122 2.845489 3.001493 2.782760 2.861661 2.805160 2.994223 3.032044 2.994087 2.994817 2.983673 2.863589 2.988462 2.773668 2.878493 2.706649 2.740688 2.730656 2.733940 2.870839 3.105485 2.832478 2.748906 3.179450 2.845189 2.787362 2.806089 4.592018 3.002279 3.498076 4.075258 3.889959 3.363378 5.072684 5.444892 13.819109 13.849184 13.869018 13.872784 13.832283 13.836730 29.591212 29.686206 57.406062 57.410319 57.391028 57.412266 57.406524 57.406022 57.385439 57.395463 57.381781 57.397132 57.383890 80.071702 80.068261 105.858206 105.856220 105.848343 105.840178 495.028294 495.161818 1.627772651308D+03 PT10541.900S 2017-11-29T15:00:59.000+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 29 30 31 32 33 34 35 S S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.220204 0.947813 -0.326906 -0.609712 -0.447829 -0.576899 -0.055212 -0.606563 -0.554140 0.487357 -0.491555 -0.362957 -0.450106 -0.382916 -0.375492 0.355805 0.261628 -0.856964 -0.545143 0.221243 0.212555 0.233069 0.189055 0.256715 0.258789 0.276703 0.248114 0.331493 0.296084 0.323464 0.354771 0.249126 0.231847 0.241544 0.445014 0.00000 -18.79648 -14.01557 -13.98546 -9.98901 -9.98589 -9.97728 -9.95098 -9.93376 -9.93174 -9.92841 -9.92812 -9.92286 -9.91981 -9.91520 -7.90538 -7.71568 -5.92549 -5.92469 -5.92141 -5.74024 -5.73540 -5.72374 -1.00821 -1.00054 -0.91649 -0.90755 -0.87983 -0.80236 -0.79543 -0.73686 -0.72341 -0.70149 -0.68254 -0.65466 -0.63803 -0.60909 -0.57711 -0.57021 -0.54082 -0.52248 -0.50552 -0.49438 -0.49086 -0.46104 -0.45443 -0.44315 -0.43892 -0.43469 -0.42502 -0.41747 -0.40726 -0.40126 -0.39897 -0.39127 -0.38528 -0.37217 -0.36114 -0.35563 -0.35015 -0.34240 -0.32701 -0.31603 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1.04518 1.07183 1.08520 1.09833 1.10684 1.13122 1.13697 1.15403 1.17821 1.20071 1.21116 1.24752 1.27719 1.33999 1.36449 1.37931 1.39772 1.42237 1.48987 1.49897 1.61135 1.76931 5.01667 5.01786 5.02956 5.12643 5.15272 5.19744 7.09833 7.35683 22.29333 22.42240 22.48538 22.51402 22.55924 22.56554 22.59976 22.62274 22.65438 22.69144 22.76438 31.48252 31.55261 41.37712 41.38332 41.46994 41.52965 191.28679 191.58445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31553 -88.11728 -18.83597 -18.80127 -18.79662 -18.79648 -14.01557 -13.98546 -9.98901 -9.98589 -9.97728 -9.95098 -9.93376 -9.93174 -9.92841 -9.92812 -9.92286 -9.91981 -9.91520 -7.90538 -7.71568 -5.92549 -5.92469 -5.92141 -5.74024 -5.73540 -5.72374 -1.00821 -1.00054 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74119 1.22713 0.98036 1.00654 1.10582 0.88980 1.81243 1.78772 1.79037 0.20913 0.21357 0.21413 0.87379 0.54523 0.56349 0.98409 0.40588 0.58230 0.74117 1.22719 0.97927 1.00534 1.18688 0.57240 1.79474 1.79570 1.79682 0.20956 0.20973 0.20984 0.66575 0.67449 0.68644 0.35869 0.42254 0.45210 1.13227 0.85950 0.93038 0.91972 1.23760 1.07848 1.12738 0.46596 0.30388 0.31938 1.13261 0.85915 0.96115 0.97051 0.99940 1.09214 1.25578 0.27844 0.47912 0.55284 1.13292 0.85881 0.99057 1.01203 0.96603 1.07169 1.20638 0.35098 0.40404 0.47416 1.13282 0.85899 0.97406 1.01153 1.18644 1.11324 0.97151 0.50141 0.45314 0.37150 1.15978 0.83034 0.88067 0.76304 0.94266 0.91312 1.05074 0.15421 0.07901 0.30669 1.15913 0.83123 0.82506 0.75168 1.03239 1.06767 1.03505 0.27206 0.35595 0.29179 1.17428 0.81418 0.72403 0.68758 0.87523 0.87169 0.92212 0.14292 0.12363 0.21562 1.17440 0.81397 0.75491 0.40022 0.80769 0.90776 0.86539 0.08155 -0.15085 -0.11501 1.17436 0.81419 0.73426 0.64854 0.80977 0.90372 0.90945 0.08451 0.19988 0.20280 1.17441 0.81399 0.75604 0.54484 0.79426 0.91018 0.90167 0.19799 0.04111 0.20830 1.17439 0.81401 0.74677 0.57911 0.81834 0.91401 0.87887 0.22059 0.14807 0.14239 1.17435 0.81407 0.75183 0.55197 0.81285 0.93959 0.87582 0.21737 0.14898 0.09098 1.17432 0.81412 0.74587 0.53615 0.83515 0.90389 0.89749 0.22940 0.04010 0.18071 1.17448 0.81402 0.77365 0.32874 0.86397 0.74561 0.91495 0.13907 -0.05561 -0.07851 1.17450 0.81422 0.78170 0.24674 0.86386 0.84487 0.81075 0.01452 0.03753 0.08311 1.17432 0.81412 0.71721 0.87505 0.91294 0.81595 0.92473 0.18673 0.15431 0.27380 1.17436 0.81431 0.74918 0.69310 0.92766 0.94945 0.75367 0.17254 0.20707 0.08657 0.51196 0.26129 0.51155 0.27465 0.51446 0.24525 0.51488 0.30844 0.51421 0.22672 0.51514 0.23665 0.51026 0.21569 0.51461 0.23955 0.49784 0.17787 0.50218 0.20405 0.49341 0.17198 0.46873 0.15574 0.51098 0.23129 0.51125 0.25062 0.51025 0.25068 0.43520 0.13439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.067039 1.011329 -0.374541 -0.581128 -0.467619 -0.574638 -0.080270 -0.622003 -0.551275 0.459963 -0.481481 -0.342791 -0.436552 -0.377814 -0.357192 0.379630 0.328203 -0.849171 -0.527908 0.226755 0.213801 0.240288 0.176671 0.259074 0.248212 0.274053 0.245836 0.324289 0.293761 0.334615 0.375529 0.257725 0.238133 0.239071 0.430405 0.00000 -2.38697468e+00 1.22145866e+00 7.97718739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0671 3.1046 2.0276 7.1105 -130.7248 -133.9098 -125.8195 13.2855 -10.8556 -1.2332 -0.5734 -3.7584 4.3318 13.2855 -10.8556 -1.2332 -79.7468 87.4441 -18.2403 -99.6785 50.2717 16.0155 -42.0320 7.3652 14.1334 25.2241 -3159.8612 -3533.8806 -943.8059 497.7923 -73.4600 399.3719 300.0317 -13.3315 338.8056 -1152.1782 -662.3816 -713.8368 111.7843 -54.0940 126.9100 0 -1633.9159999 4.72E-9 1.086E-4 -0.4263144,-2.7943032,3.2206176,9.8774289,-8.0708828,-0.9168346 C01 [X(C11H16N2O4S2)] -2.3869747 1.2214587 0.7977187 @ 0.000052953 -0.000233084 0.000010426 0.000317765 0.000215477 0.000238679 0.000180871 -0.000134498 0.000050112 -0.000433299 -0.000113979 -0.000106965 -0.000249445 0.000255278 -0.000052202 0.000101542 -0.000034342 -0.000026350 -0.000100135 0.000103954 -0.000100776 -0.000110814 -0.000021726 0.000098023 0.000041258 -0.000028314 -0.000204915 0.000211832 -0.000040199 0.000032839 0.000159748 -0.000127606 0.000179698 -0.000045421 -0.000056124 0.000053890 -0.000165440 -0.000033029 0.000005717 -0.000020737 0.000105561 0.000021991 -0.000062738 0.000091559 0.000027348 -0.000002911 0.000126378 -0.000144817 -0.000002930 -0.000176732 0.000029054 -0.000055641 0.000289628 0.000078966 -0.000041862 -0.000000401 0.000075822 -0.000072688 -0.000014961 -0.000074179 0.000044741 -0.000035396 0.000022951 -0.000041182 0.000016783 -0.000030490 0.000066323 -0.000015393 0.000038336 0.000004976 0.000007543 0.000018181 0.000034512 -0.000014812 -0.000001434 0.000021509 0.000034146 0.000004904 0.000041600 0.000047538 -0.000033196 0.000076237 0.000051960 -0.000111656 -0.000048922 -0.000104078 0.000016774 -0.000069332 0.000060450 -0.000019639 0.000038805 -0.000056002 0.000009958 -0.000034299 -0.000025803 -0.000009852 0.000063242 -0.000038319 -0.000005802 -0.000016970 -0.000009095 -0.000002087 0.000116850 -0.000092361 -0.000089307 288.2586999999998 AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,3,1;4,5,6,2/E:(2,3)(4,5);(2,3)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1;2.1,3.1,4.3/rA:35S1S3OOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000218169 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2586999999998 0 1 AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,3,1;4,5,6,2/E:(2,3)(4,5);(2,3)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1;2.1,3.1,4.3/rA:35S1S3OOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26650.inp" -scrdir="/scratch/" chk=000218169-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 000218169 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000133 0.083327 0.029123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.512293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.0261949927 238 544 238 80 80 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2586999999998 AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,3,1;4,5,6,2/E:(2,3)(4,5);(2,3)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1;2.1,3.1,4.3/rA:35S1S3OOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519954 0.000000 4.819407 3.800068 0.000000 3.425562 1.800786 2.646997 0.000000 3.479889 1.606488 5.125873 2.709686 0.000000 3.371743 1.638737 3.718819 2.803460 2.786783 0.000000 3.644158 5.262906 5.985749 6.104394 6.567706 4.907806 0.000000 3.500651 3.797565 4.547596 4.739145 5.182109 2.845975 2.437379 0.000000 5.297117 6.598787 5.727128 6.831072 8.126350 6.151697 2.542722 3.703409 0.000000 4.731357 5.628245 4.243631 5.589222 7.214280 5.223285 3.033433 3.285111 1.516244 0.000000 4.937765 6.276240 6.232449 6.917959 7.698281 5.679751 1.477955 2.923022 1.573820 2.551179 0.000000 3.802613 4.863988 3.682729 4.643705 6.397034 4.866897 3.254364 3.532121 2.536309 1.419296 3.379326 0.000000 5.453618 5.741973 3.766336 5.591831 7.344045 5.041617 3.970457 3.375334 2.566060 1.419083 3.340407 2.434554 0.000000 3.659669 4.071390 2.386288 3.460153 5.584789 4.218593 4.229183 3.769401 3.828902 2.461809 4.521303 1.405514 2.819985 0.000000 5.364731 5.086816 2.506808 4.656650 6.647145 4.409108 4.809915 3.616880 3.859373 2.472932 4.497851 2.829131 1.416305 2.459412 0.000000 4.487663 4.153983 1.423348 3.436571 5.682235 3.897895 4.871110 3.748335 4.327326 2.830570 4.948792 2.429960 2.431175 1.412186 1.412376 0.000000 2.866965 4.077137 5.234163 5.094018 5.372501 3.621575 1.323467 1.384470 3.367069 3.302514 2.424761 3.323559 3.926751 3.878266 4.409490 4.331740 0.000000 1.894080 3.423399 5.631947 4.734749 4.411782 3.431951 2.426828 2.435065 4.684257 4.520696 3.805935 4.129032 5.202018 4.414942 5.437002 5.019053 1.513928 0.000000 6.045310 4.605091 1.471939 3.552782 5.769497 4.176555 6.996712 5.231124 6.640886 5.178529 7.091341 4.915213 4.339327 3.743511 2.927838 2.490028 6.176704 6.660028 0.000000 5.334244 6.965424 6.234807 7.149027 8.439054 6.752485 2.787194 4.431706 1.104719 2.165228 2.183056 2.673706 3.445069 4.075775 4.634507 4.863100 3.799718 4.895241 7.295646 0.000000 6.377370 7.538381 6.338089 7.715592 9.089454 6.953368 3.462190 4.442526 1.106981 2.184715 2.178049 3.418450 2.779718 4.628574 4.186566 4.921569 4.288596 5.683966 7.093201 1.787494 0.000000 5.713159 7.238349 7.324780 7.951928 8.597796 6.670055 2.091283 3.886543 2.175163 3.479330 1.105833 4.296213 4.304822 5.527800 5.541160 6.023549 3.240981 4.462973 8.188312 2.452854 2.466482 0.000000 5.385453 6.313559 6.157187 7.003838 7.741576 5.442634 2.184218 2.624266 2.196050 2.841931 1.115817 3.877487 3.138781 4.817369 4.243746 4.929274 2.643305 4.125395 6.808084 3.090736 2.460672 1.785366 0.000000 3.609240 5.183121 4.541522 5.064774 6.606990 5.421555 3.149316 4.046740 2.733234 2.176390 3.499395 1.094602 3.428539 2.162709 3.923493 3.419258 3.454557 4.035900 5.867964 2.436182 3.711380 4.237871 4.254771 0.000000 6.366000 6.614821 4.665341 6.566578 8.198954 5.726666 4.400627 3.835716 2.790394 2.180854 3.456266 3.432151 1.097496 3.917369 2.171611 3.423425 4.472009 5.870940 4.996372 3.790140 2.593286 4.274332 3.009537 4.340167 0.000000 3.369813 3.802437 2.573343 2.952237 5.157102 4.366874 4.801057 4.425103 4.704689 3.455446 5.327767 2.180133 3.913558 1.093625 3.444653 2.173726 4.382559 4.568316 4.041527 4.776555 5.574886 6.291781 5.719146 2.503183 5.010917 0.000000 6.222850 5.584079 2.798779 5.115634 7.067420 4.714086 5.682101 4.201995 4.732745 3.458506 5.281427 3.923173 2.179238 3.456684 1.094135 2.192871 5.198838 6.227439 2.628997 5.589864 4.897424 6.298762 4.839022 5.017578 2.493609 4.355052 0.000000 2.407500 4.352098 6.596623 5.634628 5.163276 4.509915 2.516666 3.339823 4.939320 5.052190 3.980912 4.654786 5.921557 5.139036 6.317552 5.910228 2.148732 1.104253 7.693094 4.955748 5.940814 4.394934 4.486084 4.322227 6.551073 5.233739 7.165428 0.000000 2.471903 3.238752 5.941918 4.830323 3.982106 3.055479 3.271140 2.628589 5.540804 5.320661 4.533026 5.013866 5.790605 5.124025 5.887067 5.509517 2.185755 1.104024 6.803324 5.871540 6.473810 5.177549 4.630839 5.048158 6.391285 5.265980 6.538016 1.796733 0.000000 4.324992 4.522512 4.452521 5.194562 5.981834 3.457174 2.724752 1.019140 3.248047 2.793571 2.665201 3.404237 2.599108 3.728249 3.000500 3.494963 2.088928 3.377682 4.999990 4.154880 3.800793 3.675233 2.113657 4.094467 2.892401 4.576922 3.509381 4.205026 3.641800 0.000000 3.333106 2.991332 4.167678 4.052977 4.323167 1.842749 3.331014 1.032918 4.619950 3.972641 3.946200 3.993491 3.896186 3.870112 3.760431 3.686356 2.096861 2.571114 4.755055 5.318398 5.371514 4.911909 3.631015 4.555244 4.435857 4.377183 4.220587 3.625991 2.453785 1.750737 0.000000 6.388220 4.664626 2.055318 3.417015 5.576270 4.456429 7.804487 5.996351 7.618648 6.146445 8.029512 5.725179 5.399097 4.440455 3.996306 3.361851 6.902178 7.190326 1.099416 8.217871 8.128283 9.133235 7.778784 6.595593 6.088980 4.497683 3.724150 8.226969 7.255270 5.891400 5.391887 0.000000 6.867874 5.640145 2.121271 4.529067 6.850502 5.180021 7.472940 5.859684 6.738794 5.275282 7.375255 5.152782 4.306613 4.085390 2.927465 2.791011 6.797570 7.438517 1.103929 7.400330 7.048252 8.442778 7.077237 6.148626 4.847061 4.489539 2.440219 8.439340 7.666693 5.465627 5.527263 1.805211 0.000000 6.041720 4.474496 2.132275 3.836435 5.640717 3.674527 6.730762 4.714793 6.546320 5.185464 6.792269 5.129083 4.224660 4.122112 2.894034 2.809866 5.828787 6.372272 1.105582 7.318846 6.963462 7.881266 6.361639 6.119778 4.740170 4.565468 2.410389 7.445716 6.386133 4.454401 4.181109 1.805973 1.816588 0.000000 3.783723 2.399571 1.609696 1.040762 3.593865 2.858450 5.870397 4.421076 6.253184 4.905584 6.483441 4.071283 4.750731 2.787263 3.708455 2.490853 4.930112 4.888356 2.615222 6.651453 7.054346 7.556165 6.505890 4.673800 5.713770 2.500666 4.131586 5.843953 5.078568 4.685491 3.824341 2.675994 3.548706 2.984937 0.000000 C11H16N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2586999999998 AuxInfo=1/0/N:19,12,13,14,15,9,11,18,10,16,17,8,7,3,1;4,5,6,2/E:(2,3)(4,5);(2,3)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.2,15.1;2.1,3.1,4.3/rA:35S1S3OOO1O1N2NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s9;s7s9;s10;s10;s12;s13;s3s14s15;s7s8;s1s17;s3;s9;s9;s11;s11;s12;s13;s14;s15;s18;s18;s8;s8;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4046650 0.2848765 0.1991422 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= 11935 NPrTT= 59098 LenC2= 10679 LenP2D= 33414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 232 232 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1633.19771199949 -1633.38018018633 -0.182468186833 -1632.02208952908 1.358090657243 -1632.99072249131 -0.968632962230 -1631.77260782932 1.218114661989 -1633.80759021445 -2.034982385126 -1633.78992919633 0.017661018122 -1633.89856539094 -0.108636194614 -1633.90924319203 -0.010677801091 -1633.91431417227 -0.005070980237 -1633.91504800390 -0.000733831629 -1633.91544604352 -0.000398039624 -1633.91553255109 -0.000086507566 -1633.91555631852 -0.000023767426 -1633.91556006538 -0.000003746865 -1633.91587329603 -0.000313230650 -1633.91587451174 -0.000001215711 -1633.91586883878 0.000005672961 -1633.91587558231 -0.000006743533 -1633.91587596107 -0.000000378760 -1633.91587601722 -0.000000056147 -1633.91587603698 -0.000000019761 -1633.91587603896 -0.000000001982 -1633.91587603934 -0.000000000373 -1633.91587603931 0.000000000030 -1633.91587603929 0.000000000019 -1633.91587603928 0.000000000004 -1633.91587604 27 1.627773325341e+03 -7.552685349396e+03 2.438969953023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 8.55D+03 8.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.91D+03 7.29D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.11D+01 4.89D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.60D-02 1.87D-02. 84 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.12D-06 1.90D-04. 14 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.33D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.78D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.493 21.970 193.175 13.898 -18.522 151.320 1186.742 152.174 422.814 107.196 -101.482 456.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4386.200S 2017-11-29T15:19:25.000+01:00 -88.31552 -88.11725 -18.83595 -18.80127 -18.79662 -18.79647 -14.01557 -13.98545 -9.98900 -9.98588 -9.97728 -9.95096 -9.93375 -9.93175 -9.92842 -9.92812 -9.92287 -9.91981 -9.91520 -7.90537 -7.71566 -5.92548 -5.92469 -5.92140 -5.74022 -5.73538 -5.72372 -1.00821 -1.00054 -0.91649 -0.90755 -0.87983 -0.80236 -0.79544 -0.73686 -0.72341 -0.70149 -0.68254 -0.65466 -0.63803 -0.60909 -0.57711 -0.57021 -0.54082 -0.52249 -0.50553 -0.49438 -0.49086 -0.46104 -0.45443 -0.44314 -0.43892 -0.43469 -0.42502 -0.41748 -0.40726 -0.40125 -0.39896 -0.39127 -0.38527 -0.37217 -0.36114 -0.35562 -0.35015 -0.34240 -0.32700 -0.31602 -0.31062 -0.29962 -0.29535 -0.28696 -0.27645 -0.27267 -0.26345 -0.26170 -0.25008 -0.22322 -0.21857 -0.20824 -0.20031 -0.18099 -0.08829 -0.06125 -0.05541 -0.04898 -0.03777 0.00054 0.01038 0.02782 0.06275 0.06868 0.07250 0.07589 0.10192 0.10494 0.11797 0.12106 0.12967 0.13326 0.13538 0.13777 0.14384 0.14806 0.15164 0.15932 0.16275 0.16616 0.16790 0.17643 0.18898 0.19710 0.21233 0.22057 0.23064 0.23262 0.25548 0.26674 0.27245 0.27788 0.28471 0.28757 0.29521 0.29986 0.30569 0.31355 0.32939 0.33098 0.34414 0.34525 0.35509 0.36113 0.37390 0.38504 0.39139 0.39407 0.39780 0.40314 0.41183 0.42000 0.42776 0.44544 0.45407 0.46376 0.47799 0.48331 0.48661 0.50230 0.51758 0.52610 0.54166 0.54807 0.56220 0.56314 0.59079 0.59891 0.61032 0.61663 0.62633 0.62938 0.63170 0.64117 0.65892 0.66242 0.67869 0.68508 0.71361 0.72584 0.74076 0.74974 0.76199 0.76749 0.78297 0.80771 0.83244 0.83782 0.86251 0.86978 0.87610 0.90591 0.91233 0.92634 0.94228 0.94870 0.96459 0.98413 0.99307 1.01572 1.02642 1.04196 1.04518 1.07183 1.08521 1.09833 1.10685 1.13122 1.13698 1.15404 1.17822 1.20071 1.21114 1.24751 1.27719 1.34000 1.36451 1.37931 1.39776 1.42237 1.48989 1.49899 1.61139 1.76934 5.01668 5.01787 5.02958 5.12644 5.15273 5.19745 7.09834 7.35685 22.29333 22.42240 22.48537 22.51402 22.55924 22.56554 22.59977 22.62274 22.65438 22.69144 22.76438 31.48252 31.55262 41.37712 41.38333 41.46994 41.52966 191.28680 191.58448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.067057 1.011328 -0.374593 -0.581100 -0.467655 -0.574681 -0.080334 -0.622256 -0.551474 0.459956 -0.481211 -0.342895 -0.436598 -0.377737 -0.357393 0.379793 0.328509 -0.848861 -0.527890 0.226793 0.213839 0.240240 0.176603 0.259086 0.248236 0.274141 0.245836 0.324185 0.293656 0.334664 0.375514 0.257734 0.238123 0.239032 0.430350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O N N C C C C C C C C C C C 0.067057 1.011328 -0.374593 -0.150750 -0.467655 -0.574681 -0.080334 0.087923 -0.110842 0.459956 -0.064367 -0.083808 -0.188362 -0.103596 -0.111557 0.379793 0.328509 -0.231020 0.206999 0.00000 -2.04185682e+00 1.70389736e+00 -8.67237269e-01 3.15492918e+02 2.19696658e+01 1.93174935e+02 1.38978018e+01 -1.85216256e+01 1.51320269e+02 -14.2223 -10.9872 -0.0008 0.0014 0.0022 3.6897 37.8586 42.7760 60.2549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7276 42.2799 60.1627 75.4264 87.1461 109.8790 116.7221 127.7760 131.8983 142.0695 150.5404 159.5965 175.6473 203.6353 220.4388 229.0281 252.8331 297.2222 305.6788 324.1759 327.5477 361.9981 383.9787 400.7165 412.0008 418.7857 456.0968 484.0903 513.2443 541.1379 570.3493 589.1105 628.4630 630.6804 687.4106 709.0488 720.6899 736.2183 783.1860 796.7745 807.5374 809.6773 826.0533 863.5935 878.1736 892.2107 934.2097 936.5085 941.6789 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