Gaussian 09 GINC-KIMIK2030 CBGUSER 000278894 EM64L-G09RevD.01 21-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 208.12929999999994 0 1 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28302.inp" -scrdir="/scratch/" chk=000278894.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 000278894 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 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 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 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 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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 8 15 9 16 13 6 13 17 7 10 7 8 9 11 12 13 14 12 18 19 20 21 22 23 24 25 26 27 28 1.3925 1.4531 1.3596 1.4526 1.2133 1.4032 1.4203 1.0285 1.4057 1.3035 1.4274 1.4169 1.4257 1.394 1.4096 1.5073 1.4898 1.3931 1.0912 1.0901 1.1025 1.1023 1.1 1.0966 1.0928 1.0927 1.0946 1.0967 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 13 7 4 4 7 5 5 6 1 1 6 2 2 7 5 5 13 8 8 12 9 9 11 3 3 4 10 10 10 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 1 2 4 4 4 5 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 16 16 16 15 16 13 17 17 10 7 8 8 6 9 9 6 11 11 7 12 12 13 14 14 12 18 18 11 19 19 4 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 113.6658 120.9499 122.1486 118.0449 119.7721 119.9352 118.9371 120.7909 120.271 120.7952 121.4849 117.7198 117.1937 121.85 120.7626 128.1232 111.1125 120.7642 124.0913 120.7803 115.1279 119.8076 119.6514 120.5394 120.6726 118.548 120.7786 118.7249 127.183 114.0918 110.9206 110.9875 112.4159 106.6087 107.7921 107.8682 102.0161 110.2717 110.328 111.0528 111.4645 111.3477 110.1672 101.1359 110.1869 111.8677 111.239 111.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 16 16 9 9 9 13 13 17 17 6 6 17 17 10 10 7 7 4 4 8 8 4 4 7 7 5 5 6 6 1 1 6 6 2 2 7 7 5 5 14 14 5 5 5 13 13 13 8 8 18 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 8 8 15 15 15 9 9 16 16 16 6 6 6 6 13 13 13 13 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 6 11 23 24 25 7 12 26 27 28 7 8 7 8 3 10 3 10 6 9 13 14 5 9 5 9 1 11 1 11 2 12 2 12 12 18 12 18 11 19 11 19 3 4 3 4 20 21 22 20 21 22 9 19 9 19 107.8828 -77.1403 -179.0566 62.8999 -60.5131 0.8023 -179.318 -61.9673 179.5625 61.1404 0.2376 179.8767 -177.622 2.0171 179.8104 0.0019 -2.3659 177.8255 0.0702 -179.8172 0.1932 179.9194 -0.2838 179.6077 -179.9248 -0.0333 -4.1795 -179.2142 175.4548 0.4201 -0.485 179.6455 179.6243 -0.2452 -175.3244 4.2127 -0.5244 179.0128 -179.7438 0.5823 0.1461 -179.5277 179.9816 -0.2291 0.2414 -179.9693 -119.8645 121.8155 0.9029 59.8851 -58.4349 -179.3475 0.242 179.9086 -179.291 0.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6665 LenP2D= 22468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00858 0.00988 0.01115 0.01208 0.01429 0.01578 0.01665 0.01756 0.01804 0.01883 0.01983 0.02077 0.02097 0.02141 0.02197 0.02226 0.02369 0.04182 0.07355 0.07422 0.09946 0.10105 0.10606 0.10681 0.15240 0.15648 0.15880 0.16000 0.16001 0.16005 0.16026 0.16039 0.16129 0.16233 0.16470 0.17284 0.20527 0.22593 0.23258 0.24518 0.24942 0.24992 0.25029 0.25138 0.25208 0.26216 0.28628 0.29866 0.33249 0.33414 0.33437 0.33720 0.34035 0.34075 0.34277 0.34293 0.34497 0.34618 0.34722 0.34923 0.36099 0.37318 0.38529 0.38816 0.40296 0.42067 0.42993 0.43218 0.44310 0.44524 0.45480 0.46786 0.47700 0.51526 0.62701 0.70015 0.83339 RFO step: Lambda=-1.93970888D-08. 1 2 0.00025201 0.00000008 0.00000024 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 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 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 2.66405 2.76620 2.63132 2.78380 2.39834 2.63872 2.65268 1.93994 2.65305 2.51086 2.71131 2.67984 2.72198 2.65716 2.66929 2.82696 2.84237 2.67110 2.06691 2.06580 2.08959 2.08962 2.07967 2.07795 2.09192 2.09195 2.08238 2.08191 2.08247 2.04464 2.15181 2.17233 2.05255 2.05831 2.10351 2.06053 2.09178 2.13088 2.09447 2.12976 2.05895 1.99421 2.21338 2.07560 2.22332 1.98215 2.07772 2.15552 2.09565 2.03202 2.09481 2.11129 2.07709 2.12841 2.05087 2.10391 2.13006 2.17311 1.98002 1.92973 1.93000 1.92186 1.84528 1.91791 1.91777 1.83919 1.93743 1.93772 1.91633 1.91611 1.91576 1.94157 1.80978 1.94161 1.93767 1.89524 1.93772 -3.13706 0.00436 3.13928 1.06567 -1.07041 0.01345 -3.12942 -1.06898 3.13037 1.04646 -0.00005 3.14110 -3.14085 0.00030 -3.14139 -0.00023 -0.00059 3.14058 0.00006 -3.14158 -0.00038 3.14030 0.00015 -3.14140 -3.14099 0.00065 -0.00023 3.14151 3.14090 -0.00054 -0.00168 3.14124 3.13986 -0.00040 -3.14124 0.00008 0.00018 3.14150 -3.14038 0.00107 0.00006 3.14151 -3.14158 0.00045 0.00089 -3.14026 -2.12322 2.12226 -0.00048 1.01751 -1.02018 3.14026 0.00006 -3.14139 -3.14127 0.00047 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00000 0.00001 0.00000 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00009 0.00017 0.00001 0.00000 0.00001 0.00012 -0.00002 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 0.00001 -0.00001 -0.00011 0.00004 -0.00015 -0.00001 0.00003 0.00013 -0.00002 0.00026 -0.00001 -0.00011 0.00002 -0.00008 0.00009 0.00001 0.00006 -0.00001 -0.00013 0.00002 -0.00002 0.00012 -0.00002 -0.00004 0.00006 0.00004 0.00006 0.00004 -0.00007 -0.00008 0.00014 -0.00002 -0.00013 -0.00029 -0.00018 -0.00016 -0.00018 0.00008 0.00010 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00007 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00006 -0.00001 -0.00006 0.00007 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00009 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00010 0.00004 -0.00001 -0.00011 -0.00004 0.00002 -0.00004 0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00005 0.00001 0.00014 0.00011 -0.00055 -0.00050 -0.00055 -0.00062 -0.00043 0.00033 0.00037 0.00039 -0.00006 -0.00005 -0.00013 -0.00012 -0.00011 -0.00008 -0.00004 -0.00001 0.00001 -0.00006 -0.00017 0.00037 0.00011 0.00017 0.00009 0.00016 -0.00013 -0.00010 -0.00012 -0.00009 0.00014 -0.00006 0.00007 -0.00012 0.00002 0.00011 -0.00002 0.00007 -0.00014 -0.00010 0.00003 0.00007 0.00023 0.00020 -0.00029 -0.00032 0.00035 0.00029 0.00025 0.00085 0.00079 0.00075 0.00005 0.00000 -0.00004 -0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00010 0.00002 -0.00001 -0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00023 0.00028 -0.00054 -0.00049 -0.00054 -0.00050 -0.00045 0.00031 0.00033 0.00034 -0.00009 -0.00010 -0.00012 -0.00012 -0.00022 -0.00004 -0.00019 -0.00002 0.00004 0.00008 -0.00019 0.00063 0.00010 0.00006 0.00011 0.00007 -0.00005 -0.00009 -0.00005 -0.00009 0.00001 -0.00004 0.00005 0.00000 0.00000 0.00006 0.00005 0.00011 -0.00009 -0.00006 -0.00004 -0.00002 0.00037 0.00019 -0.00042 -0.00060 0.00017 0.00013 0.00007 0.00093 0.00089 0.00083 0.00002 -0.00001 -0.00004 -0.00007 2.66405 2.76622 2.63130 2.78380 2.39830 2.63871 2.65267 1.93993 2.65306 2.51089 2.71130 2.67986 2.72199 2.65717 2.66929 2.82696 2.84234 2.67110 2.06690 2.06581 2.08959 2.08962 2.07969 2.07795 2.09194 2.09194 2.08238 2.08192 2.08246 2.04463 2.15176 2.17231 2.05251 2.05837 2.10348 2.06055 2.09176 2.13088 2.09448 2.12977 2.05894 1.99424 2.21334 2.07561 2.22331 1.98215 2.07773 2.15553 2.09562 2.03203 2.09479 2.11131 2.07708 2.12842 2.05083 2.10393 2.13007 2.17309 1.98003 1.92971 1.93010 1.92188 1.84528 1.91783 1.91775 1.83918 1.93742 1.93773 1.91631 1.91610 1.91581 1.94157 1.80976 1.94161 1.93767 1.89526 1.93773 -3.13683 0.00464 3.13875 1.06518 -1.07095 0.01294 -3.12987 -1.06867 3.13070 1.04679 -0.00014 3.14100 -3.14097 0.00017 3.14158 -0.00027 -0.00078 3.14056 0.00010 -3.14150 -0.00057 3.14092 0.00025 -3.14133 -3.14088 0.00072 -0.00028 3.14143 3.14084 -0.00063 -0.00167 3.14120 3.13991 -0.00040 -3.14124 0.00014 0.00022 -3.14158 -3.14046 0.00101 0.00002 3.14150 -3.14122 0.00064 0.00047 -3.14086 -2.12306 2.12239 -0.00041 1.01844 -1.01930 3.14109 0.00008 -3.14140 -3.14131 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001112 0.000252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.703085e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 8 15 9 16 13 6 13 17 7 10 7 8 9 11 12 13 14 12 18 19 20 21 22 23 24 25 26 27 28 1.4098 1.4638 1.3924 1.4731 1.2691 1.3963 1.4037 1.0266 1.4039 1.3287 1.4348 1.4181 1.4404 1.4061 1.4125 1.496 1.5041 1.4135 1.0938 1.0932 1.1058 1.1058 1.1005 1.0996 1.107 1.107 1.1019 1.1017 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 6 6 13 7 4 4 7 5 5 6 1 1 6 2 2 7 5 5 13 8 8 12 9 9 11 3 3 4 10 10 10 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 1 2 4 4 4 5 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 16 16 16 15 16 13 17 17 10 7 8 8 6 9 9 6 11 11 7 12 12 13 14 14 12 18 18 11 19 19 4 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.1491 123.2895 124.4651 117.6023 117.9326 120.5222 118.0596 119.8502 122.0902 120.0043 122.0264 117.9693 114.2596 126.8171 118.9232 127.3868 113.5688 119.0444 123.5022 120.0718 116.4259 120.0239 120.9677 119.0084 121.9489 117.506 120.5451 122.0434 124.5099 113.4466 110.5656 110.5808 110.1143 105.7269 109.8882 109.8802 105.3776 111.0067 111.0231 109.7978 109.7849 109.7652 111.2439 103.6927 111.2462 111.0205 108.5891 111.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 16 16 9 9 9 13 13 17 17 6 6 17 17 10 10 7 7 4 4 8 8 4 4 7 7 5 5 6 6 1 1 6 6 2 2 7 7 5 5 14 14 5 5 5 13 13 13 8 8 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 15 15 15 9 9 16 16 16 6 6 6 6 13 13 13 13 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 6 11 23 24 25 7 12 26 27 28 7 8 7 8 3 10 3 10 6 9 13 14 5 9 5 9 1 11 1 11 2 12 2 12 12 18 12 18 11 19 11 19 3 4 3 4 20 21 22 20 21 22 9 19 9 -179.7403 0.25 179.8678 61.0584 -61.3298 0.7704 -179.3023 -61.2481 179.3569 59.9576 -0.0027 179.9719 -179.9576 0.0169 180.0117 -0.013 -0.0335 179.9418 0.0037 -179.9993 -0.0217 179.9257 0.0085 -179.9887 -179.9655 0.0374 -0.0135 179.9955 179.9601 -0.031 -0.0964 179.9799 179.9007 -0.023 -179.9797 0.0046 0.0101 -180.0055 -179.9304 0.0615 0.0035 179.9954 -179.9996 0.0258 0.0513 -179.9234 -121.6518 121.5968 -0.0275 58.2992 -58.4521 179.9235 0.0032 -179.9884 -179.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541684 0.000000 4.871616 6.449721 0.000000 2.773146 4.934491 2.268498 0.000000 4.860086 3.002036 3.607654 2.826093 0.000000 2.397882 3.744756 3.554551 1.403155 2.463331 0.000000 3.713022 2.504932 4.062536 2.438165 1.405661 1.427439 0.000000 1.392499 4.151806 4.720383 2.451887 3.754677 1.416859 2.466597 0.000000 4.194584 1.359599 5.486926 3.724356 2.470229 2.442059 1.425748 2.805114 0.000000 5.026641 4.303308 2.440258 2.457076 1.303504 2.788616 2.345996 4.204573 3.653137 0.000000 2.435387 3.591049 5.969919 3.726583 4.255319 2.443632 2.849672 1.394035 2.435387 5.032162 0.000000 3.697302 2.283902 6.285106 4.214364 3.756010 2.811241 2.464915 2.411347 1.409622 4.810881 1.393055 0.000000 4.192373 5.246756 1.213344 1.420341 2.484700 2.471272 2.849994 3.764811 4.275060 1.507322 4.914764 5.115297 0.000000 6.471656 5.275442 2.898573 3.794140 2.430303 4.277269 3.728123 5.693750 4.900260 1.489838 6.496728 6.165248 2.529592 0.000000 1.453064 6.321594 5.539531 3.618807 5.735684 3.357230 4.612803 2.382189 5.017816 5.866444 3.134249 4.412062 4.974795 7.273870 0.000000 6.531058 1.452635 6.372512 5.327013 2.767668 4.407461 2.989491 5.165219 2.447468 3.988727 4.868389 3.659602 5.246598 4.580273 7.346007 0.000000 2.396278 5.810568 2.520353 1.028549 3.854002 2.093765 3.360614 2.630558 4.532433 3.410229 4.017932 4.783285 2.127462 4.643007 3.132334 6.308522 0.000000 2.680125 4.446362 6.871005 4.603315 5.346453 3.429087 3.940835 2.153903 3.426816 6.098641 1.091238 2.162469 5.878311 7.571544 3.118099 5.804955 4.716787 0.000000 4.593060 2.440188 7.356705 5.304247 4.622616 3.901141 3.440730 3.405248 2.154979 5.766025 2.164018 1.090069 6.175926 7.052814 5.200628 3.891850 5.860164 2.505367 0.000000 6.816929 5.980906 2.887395 4.125672 3.157322 4.767790 4.363888 6.160927 5.566511 2.146662 7.036729 6.785081 2.807326 1.102504 7.730181 5.299493 4.860578 8.089107 7.690762 0.000000 6.838699 5.999163 2.866744 4.119726 3.168550 4.768616 4.372931 6.162745 5.581431 2.147331 7.046459 6.799775 2.797367 1.102287 7.460671 5.323017 4.863994 8.101711 7.709892 1.767848 0.000000 7.156304 4.999651 3.985665 4.615908 2.578470 4.834395 3.982755 6.220931 4.915888 2.163197 6.831191 6.278885 3.488669 1.099986 7.975608 4.045561 5.541346 7.921943 7.049680 1.779501 1.780187 0.000000 1.994307 7.321498 5.868276 4.168007 6.566862 4.159858 5.505617 3.245199 5.995037 6.557297 4.051832 5.384666 5.489759 7.919056 1.096555 8.326439 3.451183 3.919143 6.161493 8.268746 8.076014 8.703558 0.000000 2.099026 6.262691 6.478183 4.437357 6.188935 3.878527 4.946947 2.683548 5.048843 6.514186 2.925042 4.194196 5.800146 7.956335 1.092791 7.422731 4.100034 2.600928 4.795797 8.484730 8.181931 8.558938 1.804870 0.000000 2.099648 6.274565 5.054583 3.334523 5.412446 3.254443 4.446031 2.666422 5.003477 5.441399 3.545759 4.629163 4.544284 6.773724 1.092693 7.163203 2.918010 3.757794 5.478778 7.312030 6.823312 7.491592 1.809230 1.804862 0.000000 6.589147 2.098696 5.989564 5.137841 2.520021 4.369385 2.989027 5.260794 2.772384 3.614845 5.134370 4.049419 4.918451 4.091018 7.262165 1.094553 6.137283 6.115096 4.409985 4.966705 4.658786 3.538970 8.258873 7.394160 6.919469 0.000000 7.439523 1.981996 7.460855 6.403051 3.860459 5.422660 4.026304 6.054895 3.257885 5.061261 5.572922 4.252798 6.341910 5.540826 8.222029 1.096713 7.372235 6.411115 4.215002 6.239703 6.265132 4.884941 9.225296 8.198036 8.072369 1.815227 0.000000 6.558071 2.099016 5.989124 5.135251 2.523079 4.367431 2.987890 5.256488 2.767243 3.617870 5.125094 4.039815 4.917602 4.095763 7.535686 1.094651 6.123413 6.100746 4.396195 4.635069 4.990711 3.553430 8.439640 7.728545 7.402975 1.806763 1.814780 0.000000 0.6077286 0.5307631 0.2897154 -10.01245 -9.97624 -9.96831 -9.96109 -9.96047 -9.95471 -9.95189 -9.93842 -9.91805 -9.90652 -9.89250 -0.99104 -0.98896 -0.98078 -0.90322 -0.85645 -0.78603 -0.71428 -0.70354 -0.66740 -0.65639 -0.61950 -0.60742 -0.58501 -0.55491 -0.51144 -0.50065 -0.48705 -0.46222 -0.44881 -0.43824 -0.43149 -0.41663 -0.41072 -0.40779 -0.39178 -0.38159 -0.37351 -0.36935 -0.36767 -0.35518 -0.34635 -0.33910 -0.32059 -0.31186 -0.29590 -0.29260 -0.26699 -0.24970 -0.23943 -0.21133 -0.20118 -0.18535 -0.09366 -0.04508 -0.02471 0.03105 0.03722 0.04930 0.07591 0.08498 0.10449 0.10634 0.11043 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79837 -18.79020 -18.74613 -14.05356 -14.01854 -10.01245 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-0.24914 -0.18574 0.14188 0.24096 -0.00168 -0.17647 0.04701 -0.09267 0.02146 0.04938 0.12907 -0.15854 0.23871 0.13663 -0.16424 -0.07759 0.03965 -0.02426 -0.14635 0.10060 0.00386 0.18706 -0.06422 -0.01401 -0.15658 -0.06093 0.12084 -0.08998 -0.16186 0.07787 0.04854 -0.19830 0.04693 -0.02294 0.16298 0.16037 -0.34465 0.08859 -0.24339 0.02145 0.02096 -0.09709 -0.07352 -0.01264 0.26272 -0.08772 0.06525 -0.44587 -0.27402 -0.30762 -0.40014 0.31249 0.92938 0.12487 -0.81560 -0.34860 0.27458 0.18100 -0.05832 0.57914 0.03209 0.19895 0.57188 -0.24087 -0.03693 0.14138 0.54427 2.07075 -0.28733 -0.27496 0.08143 0.25202 -0.39226 -0.02326 -0.43207 0.49724 -0.17937 -0.18690 -0.12509 -0.11186 0.12447 -0.10796 0.17853 0.42908 0.00076 -0.00498 0.05008 -0.12769 -0.10242 -0.05558 -0.07361 0.01443 0.00501 0.01546 0.00092 0.00677 0.02259 0.03155 0.00365 0.04333 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13227 0.85946 0.93699 0.91081 1.33607 1.01205 1.10330 0.45760 0.21963 0.33594 1.13226 0.85940 0.94287 0.88804 1.14654 1.01340 1.29798 0.30852 0.18922 0.46649 1.13242 0.85925 0.97142 0.82745 1.18465 1.20278 1.02930 0.29852 0.31999 0.36582 1.15919 0.83102 0.82814 0.75987 0.97519 0.99838 1.13462 0.06497 0.21232 0.46184 1.15970 0.83026 0.88447 0.74106 0.93637 1.18460 0.82488 -0.13597 0.25362 0.28334 1.17431 0.81388 0.76230 0.32942 0.88030 0.89943 0.81890 -0.06743 -0.04722 0.20298 1.17420 0.81400 0.75020 0.36548 0.86405 0.90037 0.87238 -0.02507 0.14525 0.25532 1.17428 0.81394 0.75943 0.30221 0.93511 0.77169 0.88129 -0.03920 -0.03145 0.21287 1.17439 0.81382 0.77457 0.33010 0.96693 0.78030 0.80924 -0.06047 -0.01311 0.18998 1.17441 0.81407 0.77226 0.39296 0.92318 0.88093 0.76150 -0.09873 0.14577 0.20636 1.17434 0.81405 0.75262 0.52986 0.93997 0.93041 0.76669 0.12388 0.05199 0.24588 1.17429 0.81408 0.74694 0.54419 0.91667 0.92879 0.80308 0.12069 0.05811 0.25061 1.17447 0.81403 0.79093 0.22365 0.83529 0.92347 0.76491 0.10719 0.15474 0.16161 1.17415 0.81430 0.72544 0.72234 0.88558 0.93592 0.93109 0.14577 0.21834 0.22257 1.17435 0.81426 0.75121 0.67887 0.94897 0.91416 0.78117 0.18430 0.17833 0.09962 1.17435 0.81418 0.75623 0.67210 0.78787 0.86985 0.98228 0.08389 0.15414 0.20732 0.47864 0.17168 0.51393 0.23813 0.51201 0.22741 0.50518 0.24829 0.50535 0.24897 0.50827 0.25398 0.51528 0.24678 0.51891 0.25400 0.51873 0.25731 0.51437 0.24939 0.51719 0.26274 0.51427 0.24878 2.1567 0.6467 -1.5846 2.7532 -94.0615 -87.0162 -93.7371 -14.1830 -3.0963 5.4935 -2.4566 4.5887 -2.1322 -14.1830 -3.0963 5.4935 34.0970 2.0905 -24.8960 12.7413 21.0705 -15.9171 -13.2149 -2.2213 -22.9179 8.9821 -2344.0375 -1976.1316 -168.7836 -47.3153 41.6392 -0.8707 -21.2584 45.4224 -66.4675 -826.0775 -434.5607 -398.4958 7.0373 -13.2200 32.4182 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 0 208.12929999999994 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655288 0.000000 4.819157 6.544718 0.000000 2.693371 4.960985 2.339158 0.000000 4.829912 3.031568 3.651266 2.793699 0.000000 2.375135 3.793171 3.630577 1.396349 2.458486 0.000000 3.724145 2.539550 4.136831 2.427576 1.403934 1.434764 0.000000 1.409752 4.247864 4.773873 2.435577 3.767794 1.418112 2.496283 0.000000 4.268398 1.392432 5.576352 3.732165 2.488101 2.464112 1.440412 2.864567 0.000000 4.963504 4.358917 2.449480 2.424767 1.328692 2.797928 2.373019 4.216039 3.698276 0.000000 2.518002 3.675909 6.030838 3.710021 4.263902 2.432477 2.860423 1.406108 2.471077 5.049357 0.000000 3.779494 2.346698 6.349676 4.195569 3.757963 2.799267 2.458779 2.442136 1.412529 4.831610 1.413486 0.000000 4.091718 5.293755 1.269149 1.403736 2.489500 2.477645 2.867690 3.753581 4.307354 1.495965 4.909441 5.116087 0.000000 6.419355 5.315439 2.900071 3.789683 2.455736 4.301684 3.757614 5.719733 4.943140 1.504117 6.525867 6.192488 2.550110 0.000000 1.463811 6.511832 6.234383 4.156926 6.164670 3.716675 4.944664 2.452229 5.184775 6.402262 2.925685 4.337561 5.553585 7.870857 0.000000 6.659466 1.473124 6.503207 5.398263 2.858898 4.502554 3.076861 5.294859 2.522037 4.096989 4.980410 3.745727 5.344483 4.659258 7.683963 0.000000 2.281623 5.841389 2.563541 1.026570 3.820196 2.081336 3.349772 2.597648 4.541257 3.368294 3.994849 4.764290 2.091500 4.627532 3.672742 6.381281 0.000000 2.820178 4.512987 6.949656 4.610572 5.357487 3.434554 3.953820 2.180865 3.447877 6.123084 1.093762 2.166495 5.887558 7.607451 2.642437 5.899420 4.723566 0.000000 4.689745 2.493100 7.425057 5.288592 4.631311 3.892348 3.437299 3.435658 2.148619 5.794497 2.182555 1.093174 6.181670 7.086944 5.014494 3.965176 5.844204 2.499506 0.000000 6.763201 6.038234 2.859523 4.120422 3.191934 4.793801 4.401969 6.184215 5.622409 2.157215 7.070135 6.822655 2.820258 1.105763 8.214410 5.395800 4.845597 8.131915 7.738217 0.000000 6.765629 6.037396 2.861157 4.122141 3.191806 4.795211 4.402591 6.186044 5.622759 2.157416 7.071652 6.823540 2.821617 1.105777 8.218269 5.398788 4.847899 8.133675 7.738891 1.763038 0.000000 7.077305 4.974040 3.982315 4.571031 2.551026 4.809166 3.954312 6.204478 4.897570 2.147557 6.812179 6.252643 3.482154 1.100515 8.495511 4.057095 5.492375 7.905939 7.030767 1.806044 1.805967 0.000000 2.050742 7.516709 6.375891 4.558770 6.877890 4.425603 5.761463 3.333370 6.161563 6.934213 3.997094 5.401698 5.896398 8.346707 1.099605 8.626213 3.856255 3.736789 6.109543 8.612555 8.616932 9.070807 0.000000 2.128370 6.491175 6.802587 4.674035 6.443990 4.079429 5.172199 2.767045 5.233581 6.793820 2.908292 4.261972 6.056811 8.271054 1.106997 7.726435 4.291952 2.435198 4.810601 8.554425 8.742996 8.831413 1.805312 0.000000 2.128584 6.494925 6.807736 4.678393 6.449749 4.083549 5.177089 2.769244 5.237621 6.799808 2.909147 4.264297 6.062065 8.277876 1.107011 7.734560 4.295557 2.432909 4.812024 8.745742 8.565290 8.838698 1.805180 1.811003 0.000000 6.714561 2.135593 6.118756 5.223104 2.616507 4.484387 3.093010 5.410418 2.865585 3.722709 5.266894 4.154167 5.022763 4.155213 7.821300 1.101947 6.219639 6.233053 4.501649 5.041366 4.722248 3.531424 8.711068 8.016067 7.820298 0.000000 7.596724 2.037691 7.593764 6.482437 3.956489 5.529115 4.123199 6.204922 3.351563 5.173182 5.713356 4.372424 6.444189 5.621579 8.528766 1.101700 7.454570 6.533321 4.330812 6.338295 6.342157 4.904726 9.513059 8.507694 8.516617 1.816306 0.000000 6.700860 2.135657 6.114637 5.214361 2.615951 4.474090 3.085502 5.397492 2.857445 3.722164 5.253636 4.142930 5.017928 4.159628 7.804963 1.101994 6.209452 6.218947 4.491419 4.722206 5.049132 3.540252 8.694463 7.794294 8.008260 1.789661 1.816374 0.000000 0.6128171 0.4947779 0.2751956 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6629 LenP2D= 22280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.289871698070 -760.364179405566 -0.074307707496 -760.432398311463 -0.068218905896 -760.042630372837 0.389767938626 -760.536170668026 -0.493540295189 -760.561185530990 -0.025014862964 -760.564664869556 -0.003479338567 -760.565054028681 -0.000389159125 -760.565072712553 -0.000018683872 -760.565076724814 -0.000004012261 -760.565264369322 -0.000187644508 -760.565264448493 -0.000000079170 -760.565264607116 -0.000000158624 -760.565264673722 -0.000000066606 -760.565264680099 -0.000000006377 -760.565264680254 -0.000000000155 -760.565264680296 -0.000000000042 -760.565264680309 -0.000000000013 -760.565264680 18 7.577809548035e+02 -3.965275229161e+03 1.352519591255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48492160e-01 2.54436438e-01 -6.23429105e-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 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 -0.005890292 -0.007809686 0.009995172 0.000208566 0.012533184 -0.000028259 -0.066728208 -0.042166672 0.000778980 0.007873934 0.019398461 0.000275968 0.017091738 0.008592845 -0.000129462 0.005805685 -0.008008309 -0.000104286 -0.005649970 0.002835477 -0.000070159 -0.010736146 0.005525008 0.004631846 0.012142046 -0.008989426 -0.000324363 -0.013321720 -0.016555148 0.000283762 0.005223807 -0.002179420 -0.000761286 0.003927782 -0.000353750 -0.000603767 0.062387924 0.028869706 -0.001063045 -0.010062995 0.006013279 -0.000107644 0.001025905 -0.012277986 0.007884601 0.005625717 0.011831443 -0.000052074 -0.001949360 0.002306564 0.000906919 0.002013436 -0.001434795 0.000924873 -0.000195480 0.002643284 -0.000057946 -0.001775016 -0.002882110 0.000932590 -0.001769583 -0.002958080 -0.000787683 0.004390578 0.000987554 -0.000010476 0.003016034 -0.005357764 -0.007641301 0.007261121 0.000781738 -0.005555374 -0.003549726 -0.000089532 -0.009244470 -0.005645450 0.001259785 -0.001138964 -0.005127495 0.006253244 -0.000061373 -0.005592829 0.001231105 0.001127219 0.066728208 0.012980526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.582432900865 -760.582439045370 -0.000006144504 -760.582438947590 0.000000097779 -760.582439085745 -0.000000138155 -760.582439088320 -0.000000002575 -760.582439093552 -0.000000005231 -760.582439093786 -0.000000000234 -760.582439093820 -0.000000000034 -760.582439093817 0.000000000004 -760.582439094 9 7.570843183223e+02 -3.937307954464e+03 1.338996241193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810782 -18.794417 -18.738469 -14.057240 -14.017829 -10.008188 -9.976334 -9.975419 -9.970719 -9.965744 -9.960205 -9.957202 -9.940526 -9.925073 -9.911541 -9.890765 -0.986060 -0.968430 -0.955881 -0.896472 -0.853385 -0.783835 -0.710344 -0.705798 -0.666628 -0.655912 -0.620640 -0.607752 -0.586660 -0.555774 -0.511986 -0.497419 -0.488178 -0.465789 -0.444485 -0.438535 -0.430993 -0.416069 -0.401698 -0.400577 -0.386951 -0.379180 -0.369355 -0.368531 -0.362097 -0.347505 -0.345649 -0.338895 -0.322846 -0.304879 -0.301996 -0.285370 -0.279601 -0.252155 -0.240060 -0.207411 -0.196607 -0.179526 -0.094827 -0.048720 -0.020051 0.019240 0.034307 0.040427 0.078424 0.082636 0.094064 0.101944 0.112820 0.117653 0.139225 0.143418 0.149791 0.156095 0.156409 0.159692 0.168826 0.174412 0.177541 0.183550 0.195691 0.201036 0.210236 0.217074 0.228762 0.231293 0.240151 0.249819 0.256549 0.258095 0.269217 0.273161 0.278964 0.286766 0.293216 0.302597 0.303572 0.318207 0.331957 0.338870 0.350310 0.352918 0.357239 0.369834 0.378065 0.379455 0.391531 0.405473 0.408092 0.420052 0.423970 0.452034 0.458557 0.460861 0.471171 0.476816 0.500801 0.545065 0.549398 0.553045 0.561648 0.569362 0.610523 0.624275 0.645875 0.647655 0.692888 0.698799 0.727715 0.756347 0.778065 0.790393 0.795721 0.809161 0.824837 0.833908 0.840112 0.861322 0.872621 0.889343 0.911261 0.925871 0.953942 0.984293 0.990765 1.005436 1.031871 1.033232 1.066687 1.071901 1.077820 1.078139 1.104490 1.112027 1.129582 1.131701 1.159101 1.177453 1.193234 1.270594 1.283621 1.324150 1.439701 1.448513 1.532738 1.696337 1.755268 1.807985 22.251568 22.388943 22.499057 22.520496 22.564690 22.581708 22.585969 22.642696 22.652726 22.687902 22.774360 31.483124 31.557938 41.536784 41.560575 41.567672 29.116751 29.116450 29.117545 22.043635 22.044962 15.956640 15.956088 15.955011 15.953170 15.958370 15.955578 15.954008 15.958181 15.954769 15.954249 15.955242 2.502077 2.539415 2.353269 2.117690 2.100415 1.656017 1.700984 1.767748 1.614089 1.637990 1.776326 1.651779 1.615380 1.618721 1.567727 1.623035 1.667242 1.676021 1.488139 1.610364 1.155462 1.131321 1.414473 1.221492 1.428452 1.334688 1.027898 1.608151 2.047594 1.299840 1.373937 1.521621 1.354101 2.097523 1.526066 2.165874 1.758816 1.771375 2.146964 1.748112 2.253698 1.919625 1.870085 1.703024 1.862234 1.944695 2.044028 2.030817 1.283705 1.639939 1.420321 1.282622 1.130418 2.132988 1.474713 1.534758 1.720983 1.185784 1.593341 1.695526 1.875513 1.069489 1.463032 1.758583 1.163798 1.531655 2.171653 1.116001 1.547735 1.175925 2.338069 1.604534 1.218624 1.412756 1.640801 1.334268 1.980453 1.831605 1.623358 1.372686 1.691052 2.000635 2.330533 2.008212 1.393328 2.086579 1.370863 2.143709 2.333948 1.446031 1.698557 2.163820 2.325019 1.858377 1.491733 2.059881 2.117986 1.488643 2.364350 2.694457 2.825995 1.882323 1.808916 2.690885 2.842031 2.022119 3.001845 2.328330 2.688550 2.146792 2.279635 2.505473 2.352782 2.800097 2.684800 2.459812 2.728544 2.562683 2.740461 2.740002 2.618305 2.812937 2.993723 2.423093 2.874091 2.883059 2.776825 2.769494 2.663416 2.746956 2.500269 2.742598 2.519905 2.766514 2.552622 2.648195 2.754564 2.827840 3.003070 2.865053 2.887643 2.876596 2.967961 2.622133 2.826102 3.029344 3.064136 3.736034 4.178560 5.201316 5.367756 5.430969 57.412513 57.417695 57.390231 57.392513 57.396560 57.409328 57.408194 57.382844 57.398689 57.397968 57.383486 80.072678 80.067509 105.842876 105.841273 105.841974 7.570843183223D+02 PT3022.300S 2018-03-21T14:00:09.000+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 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 -0.304121 -0.244726 -0.191617 -0.425543 0.037673 0.233130 -0.116177 0.219838 0.234258 0.027279 -0.329700 -0.357460 0.049712 -0.775493 -0.525249 -0.502213 0.349677 0.247949 0.260573 0.246532 0.245679 0.237750 0.237934 0.227098 0.223961 0.236239 0.220070 0.236945 0.00000 -10.00819 -9.97633 -9.97542 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81078 -18.79442 -18.73847 -14.05724 -14.01783 -10.00819 -9.97633 -9.97542 -9.97072 -9.96574 -9.96020 -9.95720 -9.94053 -9.92507 -9.91154 -9.89077 -0.98606 -0.96843 -0.95588 -0.89647 -0.85338 -0.78384 -0.71034 -0.70580 -0.66663 -0.65591 -0.62064 -0.60775 -0.58666 -0.55577 -0.51199 -0.49742 -0.48818 -0.46579 -0.44449 -0.43854 -0.43099 -0.41607 -0.40170 -0.40058 -0.38695 -0.37918 -0.36936 -0.36853 -0.36210 -0.34750 -0.34565 -0.33890 -0.32285 -0.30488 -0.30200 -0.28537 -0.27960 -0.25215 -0.24006 -0.20741 -0.19661 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13229 0.85943 0.93872 0.90386 1.10959 1.00775 1.32114 0.31018 0.23336 0.48451 1.13229 0.85942 0.94185 0.89729 1.14768 0.99254 1.29729 0.33145 0.19943 0.46931 1.13253 0.85917 0.97459 0.85357 1.12663 1.20901 1.03772 0.30146 0.35714 0.38598 1.15916 0.83105 0.82875 0.74985 0.97988 1.01285 1.12592 0.04563 0.21866 0.44838 1.15973 0.83026 0.88370 0.75832 0.92728 1.17606 0.82719 -0.12692 0.27214 0.28500 1.17428 0.81389 0.76073 0.33380 0.86317 0.90555 0.83594 -0.08401 -0.04368 0.19678 1.17424 0.81402 0.75196 0.37686 0.86720 0.89281 0.86019 -0.01872 0.12935 0.24819 1.17433 0.81394 0.76430 0.30910 0.94600 0.75441 0.86895 -0.02885 -0.02403 0.21064 1.17443 0.81389 0.77093 0.34568 0.95403 0.76492 0.81544 -0.06011 -0.01431 0.19083 1.17446 0.81408 0.77373 0.39450 0.91074 0.88104 0.75149 -0.09059 0.12879 0.20786 1.17432 0.81412 0.74754 0.53313 0.92703 0.91544 0.79264 0.09473 0.03497 0.27647 1.17431 0.81410 0.74514 0.56377 0.91871 0.91430 0.80248 0.12239 0.07389 0.25028 1.17449 0.81408 0.78742 0.24161 0.82974 0.91202 0.76353 0.09943 0.16493 0.17475 1.17418 0.81431 0.72592 0.72330 0.88178 0.93051 0.92892 0.14707 0.21157 0.22247 1.17435 0.81431 0.74853 0.68819 0.75982 0.90780 0.96549 0.09290 0.19031 0.18436 1.17438 0.81424 0.75336 0.67497 0.80136 0.84943 0.97250 0.09940 0.14677 0.20834 0.47857 0.15896 0.51427 0.23992 0.51049 0.23432 0.50350 0.25033 0.50350 0.25029 0.50814 0.26008 0.51247 0.24080 0.51140 0.26309 0.51142 0.26313 0.51140 0.25278 0.51413 0.26641 0.51140 0.25328 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 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 -0.300840 -0.268557 -0.237799 -0.400129 0.007228 0.243547 -0.096113 0.211208 0.244261 0.053915 -0.310400 -0.379369 0.037986 -0.760021 -0.526054 -0.494770 0.362465 0.245816 0.255184 0.246170 0.246202 0.231776 0.246732 0.225511 0.225449 0.235822 0.219461 0.235319 0.00000 1.56352072e+00 -4.55173005e-02 -1.27081697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9741 -0.1157 -0.3230 3.9889 -92.4524 -83.9452 -94.3749 -20.6038 -2.0428 2.7771 -2.1949 6.3123 -4.1174 -20.6038 -2.0428 2.7771 80.1252 -5.2310 6.4728 36.5463 5.7459 -5.5514 -4.4755 -2.0472 -1.3465 3.4250 -2527.6308 -1981.9851 -153.5768 -80.6715 94.4573 -14.7345 -64.0261 117.9802 -108.1541 -808.2036 -448.8729 -409.8697 -16.7857 25.0432 43.5195 0 -760.5824391 4.274E-9 1.365E-5 -1.6318618,4.6930534,-3.0611916,-15.3184013,-1.5187791,2.0647321 C01 [X(C11H12N2O3)] 1.5635207 -0.0455173 -0.1270817 @ 0.000006833 0.000003415 -0.000001446 0.000012231 0.000006151 0.000027898 0.000023866 0.000026482 -0.000011517 -0.000014824 0.000000012 -0.000008661 0.000007152 0.000036132 0.000007679 -0.000014504 0.000028298 -0.000003969 0.000001719 -0.000019195 -0.000009024 -0.000006879 -0.000021467 0.000004841 0.000005744 0.000001023 -0.000008158 -0.000024292 -0.000026692 0.000049691 0.000012022 -0.000011924 0.000000038 -0.000009700 0.000000180 -0.000004115 -0.000012479 -0.000031381 -0.000003253 0.000022245 -0.000017828 -0.000040822 -0.000002789 0.000009215 -0.000015606 -0.000016958 -0.000008462 -0.000001507 0.000012540 0.000000200 -0.000003296 0.000000531 0.000007154 -0.000000929 0.000000495 0.000008240 0.000003865 0.000002854 0.000003146 0.000004563 -0.000011440 0.000000943 0.000003957 -0.000005642 0.000008042 0.000001794 0.000001146 0.000000228 -0.000004344 0.000004880 0.000000704 0.000009897 0.000002625 0.000000388 -0.000007722 -0.000002630 -0.000001184 -0.000000570 0.000003317 0.000000800 0.000003622 0.000001940 -0.000002618 0.000007095 208.12929999999994 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278894 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3945.inp" -scrdir="/scratch/" chk=000278894-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 000278894 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 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 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 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 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| 0.000160 0.000039 0.018453 0.006286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.6449310385 184 432 184 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655288 0.000000 4.819157 6.544718 0.000000 2.693371 4.960985 2.339158 0.000000 4.829913 3.031568 3.651266 2.793699 0.000000 2.375135 3.793171 3.630578 1.396349 2.458487 0.000000 3.724144 2.539551 4.136831 2.427575 1.403935 1.434764 0.000000 1.409752 4.247864 4.773873 2.435577 3.767794 1.418112 2.496282 0.000000 4.268398 1.392432 5.576352 3.732165 2.488102 2.464112 1.440412 2.864567 0.000000 4.963504 4.358917 2.449479 2.424767 1.328693 2.797929 2.373019 4.216039 3.698277 0.000000 2.518002 3.675909 6.030838 3.710021 4.263902 2.432477 2.860422 1.406108 2.471077 5.049357 0.000000 3.779494 2.346698 6.349675 4.195569 3.757963 2.799266 2.458779 2.442136 1.412529 4.831610 1.413485 0.000000 4.091718 5.293755 1.269149 1.403735 2.489500 2.477645 2.867690 3.753581 4.307354 1.495965 4.909441 5.116087 0.000000 6.419355 5.315440 2.900071 3.789683 2.455736 4.301685 3.757615 5.719733 4.943140 1.504118 6.525868 6.192488 2.550110 0.000000 1.463810 6.511832 6.234383 4.156926 6.164671 3.716675 4.944664 2.452229 5.184775 6.402262 2.925685 4.337561 5.553585 7.870858 0.000000 6.659467 1.473125 6.503207 5.398264 2.858898 4.502554 3.076862 5.294859 2.522037 4.096989 4.980410 3.745727 5.344482 4.659259 7.683964 0.000000 2.281622 5.841390 2.563542 1.026570 3.820197 2.081336 3.349772 2.597648 4.541257 3.368295 3.994849 4.764290 2.091500 4.627533 3.672741 6.381282 0.000000 2.820178 4.512987 6.949656 4.610572 5.357488 3.434554 3.953820 2.180866 3.447877 6.123085 1.093763 2.166495 5.887559 7.607451 2.642438 5.899421 4.723567 0.000000 4.689745 2.493099 7.425057 5.288592 4.631311 3.892347 3.437299 3.435658 2.148619 5.794497 2.182554 1.093174 6.181669 7.086944 5.014495 3.965176 5.844204 2.499505 0.000000 6.763201 6.038234 2.859522 4.120422 3.191933 4.793801 4.401968 6.184214 5.622409 2.157214 7.070134 6.822654 2.820257 1.105763 8.214409 5.395800 4.845597 8.131915 7.738216 0.000000 6.765629 6.037396 2.861157 4.122142 3.191806 4.795211 4.402591 6.186044 5.622759 2.157416 7.071652 6.823540 2.821617 1.105776 8.218269 5.398788 4.847900 8.133675 7.738890 1.763037 0.000000 7.077305 4.974040 3.982315 4.571031 2.551025 4.809166 3.954312 6.204478 4.897569 2.147558 6.812179 6.252642 3.482154 1.100516 8.495511 4.057094 5.492376 7.905939 7.030767 1.806045 1.805967 0.000000 2.050742 7.516709 6.375892 4.558771 6.877891 4.425604 5.761463 3.333371 6.161563 6.934213 3.997094 5.401699 5.896398 8.346708 1.099605 8.626214 3.856255 3.736790 6.109543 8.612555 8.616932 9.070807 0.000000 2.128370 6.491175 6.802587 4.674035 6.443990 4.079429 5.172199 2.767045 5.233581 6.793820 2.908292 4.261972 6.056810 8.271054 1.106998 7.726435 4.291951 2.435198 4.810601 8.554424 8.742996 8.831412 1.805312 0.000000 2.128584 6.494924 6.807736 4.678393 6.449749 4.083549 5.177089 2.769244 5.237621 6.799808 2.909147 4.264297 6.062065 8.277876 1.107011 7.734560 4.295557 2.432909 4.812024 8.745742 8.565290 8.838698 1.805180 1.811003 0.000000 6.714561 2.135593 6.118755 5.223104 2.616507 4.484387 3.093011 5.410418 2.865585 3.722709 5.266894 4.154166 5.022762 4.155213 7.821300 1.101947 6.219639 6.233053 4.501649 5.041366 4.722248 3.531422 8.711068 8.016066 7.820298 0.000000 7.596724 2.037692 7.593764 6.482437 3.956489 5.529116 4.123199 6.204922 3.351563 5.173183 5.713356 4.372424 6.444188 5.621579 8.528767 1.101700 7.454570 6.533321 4.330812 6.338295 6.342157 4.904726 9.513059 8.507694 8.516618 1.816306 0.000000 6.700860 2.135658 6.114636 5.214361 2.615950 4.474090 3.085503 5.397492 2.857445 3.722165 5.253636 4.142930 5.017928 4.159628 7.804963 1.101995 6.209452 6.218947 4.491419 4.722205 5.049131 3.540251 8.694464 7.794294 8.008260 1.789661 1.816375 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:14,16,15,12,11,10,9,8,7,6,13,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28OOO1NN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s7;s5;s8;s9s11;s3s4s10;s10;s1;s2;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6128171 0.4947779 0.2751956 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= 7260 NPrTT= 37500 LenC2= 6629 LenP2D= 22280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.312762724114 -760.273698767051 0.039063957062 -760.210026760582 0.063672006470 -760.228992277520 -0.018965516938 -760.560370027584 -0.331377750064 -760.571998388066 -0.011628360482 -760.581323510808 -0.009325122742 -760.582374752517 -0.001051241709 -760.582494585759 -0.000119833242 -760.582515613462 -0.000021027703 -760.582518930111 -0.000003316649 -760.582477708481 0.000041221630 -760.582475608783 0.000002099698 -760.582478176494 -0.000002567711 -760.582478145611 0.000000030882 -760.582478204421 -0.000000058810 -760.582478211386 -0.000000006965 -760.582478211896 -0.000000000509 -760.582478211909 -0.000000000013 -760.582478211919 -0.000000000010 -760.582478212 20 7.570839791782e+02 -3.937307104472e+03 1.338995716044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 6.32D+02 1.35D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 2.58D+02 2.48D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 1.17D+00 9.59D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 6.29D-04 2.53D-03. 62 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 7.56D-08 2.93D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.47D-11 5.21D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 4.36D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.543 16.372 194.176 -0.013 -0.031 70.295 377.749 66.811 459.470 -0.035 -0.211 109.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1422.200S 2018-03-21T14:06:11.000+01:00 -18.81078 -18.79442 -18.73847 -14.05725 -14.01785 -10.00819 -9.97634 -9.97543 -9.97073 -9.96575 -9.96022 -9.95721 -9.94053 -9.92508 -9.91155 -9.89077 -0.98606 -0.96843 -0.95588 -0.89648 -0.85339 -0.78384 -0.71035 -0.70580 -0.66663 -0.65591 -0.62064 -0.60776 -0.58667 -0.55578 -0.51199 -0.49742 -0.48818 -0.46579 -0.44449 -0.43854 -0.43100 -0.41608 -0.40170 -0.40058 -0.38695 -0.37918 -0.36936 -0.36853 -0.36210 -0.34751 -0.34565 -0.33890 -0.32285 -0.30488 -0.30200 -0.28537 -0.27960 -0.25216 -0.24007 -0.20741 -0.19661 -0.17953 -0.09484 -0.04872 -0.02007 0.01923 0.03430 0.04042 0.07843 0.08261 0.09405 0.10193 0.11282 0.11765 0.13920 0.14339 0.14977 0.15609 0.15641 0.15967 0.16882 0.17440 0.17753 0.18348 0.19566 0.20100 0.21022 0.21706 0.22868 0.23124 0.24011 0.24975 0.25650 0.25805 0.26920 0.27300 0.27896 0.28676 0.29316 0.30246 0.30354 0.31820 0.33196 0.33887 0.35026 0.35291 0.35726 0.36981 0.37805 0.37940 0.39148 0.40543 0.40807 0.42004 0.42397 0.45198 0.45852 0.46094 0.47118 0.47681 0.50081 0.54506 0.54941 0.55304 0.56165 0.56941 0.61051 0.62424 0.64587 0.64772 0.69286 0.69880 0.72768 0.75634 0.77805 0.79033 0.79569 0.80918 0.82482 0.83392 0.84008 0.86133 0.87261 0.88937 0.91128 0.92584 0.95392 0.98427 0.99075 1.00540 1.03186 1.03322 1.06668 1.07188 1.07781 1.07813 1.10442 1.11196 1.12935 1.13162 1.15908 1.17736 1.19323 1.27058 1.28360 1.32416 1.43972 1.44851 1.53275 1.69635 1.75529 1.80799 22.25156 22.38893 22.49905 22.52049 22.56468 22.58170 22.58596 22.64268 22.65271 22.68789 22.77435 31.48311 31.55792 41.53678 41.56057 41.56767 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 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 -0.300825 -0.268558 -0.237832 -0.399901 0.007424 0.243416 -0.096178 0.211137 0.244166 0.053679 -0.310302 -0.379384 0.038141 -0.759939 -0.526130 -0.494816 0.362445 0.245810 0.255201 0.246149 0.246179 0.231756 0.246752 0.225521 0.225466 0.235830 0.219470 0.235326 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 O O O N N C C C C C C C C C C C -0.300825 -0.268558 -0.237832 -0.037457 0.007424 0.243416 -0.096178 0.211137 0.244166 0.053679 -0.064492 -0.124184 0.038141 -0.035855 0.171609 0.195810 0.00000 1.27476397e+00 9.15100260e-01 1.22658142e-02 2.04542996e+02 1.63717003e+01 1.94175545e+02 -1.26335737e-02 -3.05412203e-02 7.02947235e+01 -1.4272 -0.0005 0.0002 0.0003 8.1945 10.9752 22.1674 61.6994 79.9044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1069 61.6992 79.8940 91.4361 120.6743 142.8993 150.5058 189.2065 210.5461 230.7297 243.1528 280.4524 292.2357 333.5831 352.7291 367.6656 382.6740 418.7139 425.4678 505.9425 547.7216 554.1767 601.9000 611.5021 635.5727 668.7436 704.0257 719.3555 769.7141 780.7141 800.7899 805.9760 918.7405 919.9553 950.1414 996.1786 1031.5479 1055.4716 1077.6997 1110.6487 1117.2146 1150.2607 1155.1631 1161.1738 1188.9203 1236.3175 1249.3190 1286.3246 1303.9318 1374.2692 1391.0606 1399.7681 1431.9171 1437.3047 1441.7667 1443.6134 1445.7966 1451.8989 1453.6309 1465.6867 1474.6788 1492.1913 1540.6461 1583.1981 1615.2047 1624.7278 2964.9821 2989.5649 3000.1237 3054.5801 3064.4826 3109.4289 3122.5287 3124.6507 3129.2426 3158.5091 3180.8273 3499.2099 2.9847 3.3966 5.2866 1.0484 3.8501 4.4194 4.2483 3.5979 1.4218 1.3261 1.9706 3.1296 4.0385 5.0420 4.6600 5.0857 7.4743 4.8727 6.9744 5.6083 5.5541 4.8705 5.2677 4.0886 6.4709 6.4555 5.5482 4.2488 3.8808 4.5637 1.5296 1.5341 1.3451 4.9144 8.5797 2.0624 1.5557 6.5704 2.3665 1.2476 1.2564 1.3921 1.8076 2.7845 1.6795 1.7871 5.4184 4.5825 3.8943 2.6115 1.3142 5.4268 3.1714 1.2874 1.0462 1.2998 1.1718 1.0519 1.0707 1.0496 1.0696 2.7889 6.3784 7.6762 8.6424 5.5500 1.0326 1.0374 1.0281 1.1044 1.0954 1.1044 1.1059 1.1003 1.1000 1.0879 1.0956 1.0765 0.0009 0.0076 0.0199 0.0052 0.0330 0.0532 0.0567 0.0759 0.0371 0.0416 0.0686 0.1450 0.2032 0.3306 0.3416 0.4050 0.6449 0.5033 0.7439 0.8458 0.9817 0.8813 1.1244 0.9008 1.5401 1.7010 1.6202 1.2954 1.3547 1.6389 0.5779 0.5871 0.6689 2.4505 4.5635 1.2059 0.9753 4.3126 1.6194 0.9067 0.9240 1.0852 1.4212 2.2121 1.3987 1.6094 4.9827 4.4674 3.9011 2.9059 1.4983 6.2648 3.8312 1.5670 1.2813 1.5959 1.4432 1.3065 1.3330 1.3285 1.3705 3.6588 8.9201 11.3363 13.2844 8.6318 5.3485 5.4629 5.4522 6.0712 6.0609 6.2911 6.3527 6.3293 6.3461 6.3942 6.5309 7.7664 5.1935 6.8587 0.1535 0.6999 2.4127 3.1843 0.8166 3.4165 3.0221 4.9370 2.4739 6.1322 4.4252 0.4888 1.5530 0.0100 9.1934 0.0900 5.6169 10.9057 0.1865 0.3446 5.3920 1.3815 21.2145 9.0268 17.3555 1.9391 10.7533 3.8987 0.4057 156.7805 0.2798 0.0209 23.3695 29.8736 4.4685 175.3428 19.3786 0.0985 0.0922 0.5299 13.0803 94.8997 2.2530 141.4128 119.5814 11.6740 5.7234 82.2064 54.8753 10.4548 18.2454 46.9163 14.6254 8.9843 4.3768 11.6604 40.7712 14.9300 40.4187 204.2742 35.7233 46.0871 198.2184 299.0969 73.9523 8.3498 59.6858 44.6929 10.7592 30.3685 40.9666 9.0882 17.9704 8.4606 5.2102 67.4193 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 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.11 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