Gaussian 09 GINC-KIMIK2125 CBGUSER 000070158 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 2 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8783.inp" -scrdir="/scratch/" chk=000070158.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070158 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 9 19 10 20 11 21 12 22 13 23 14 24 13 25 14 26 27 28 1.4602 1.34 1.3399 1.4805 1.3303 1.3302 1.5217 1.0966 1.0966 1.0967 1.0966 1.3876 1.0834 1.3876 1.0831 1.3876 1.0835 1.3877 1.083 1.3916 1.0847 1.3914 1.0847 1.3915 1.0848 1.3916 1.0847 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 9 2 2 10 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 9 19 19 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 14 26 26 11 27 27 12 28 28 118.8193 118.8157 122.365 118.0574 118.0482 123.8943 110.712 108.4163 108.5214 111.3684 111.3344 106.3245 110.7069 108.148 108.252 111.5441 111.5192 106.4886 120.0791 117.6369 122.2835 119.3151 118.1698 122.5144 120.0708 117.6463 122.2821 119.3055 118.1875 122.5062 118.7898 120.6025 120.6076 118.7944 120.5958 120.6097 118.8028 120.5926 120.6046 118.7945 120.6001 120.6053 119.8925 120.0488 120.0587 119.8962 120.0598 120.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 19 19 2 2 20 20 1 1 21 21 2 2 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 15 16 4 15 16 9 19 9 19 11 21 11 21 3 17 18 3 17 18 10 20 10 20 12 22 12 22 2 17 18 2 17 18 2 17 18 13 23 13 23 14 24 14 24 13 25 13 25 14 26 14 26 11 27 11 27 12 28 12 28 9 27 9 27 10 28 10 28 89.9922 -147.5645 -32.4783 -90.0138 32.4295 147.5157 179.9726 -0.301 -0.0212 179.7053 179.9963 0.3039 -0.01 -179.7024 90.0063 -147.512 -32.513 -90.0083 32.4734 147.4725 179.9774 -0.3251 -0.0072 179.6904 179.9927 0.3292 -0.0227 -179.6863 178.496 58.0165 -60.9092 57.791 -62.6885 178.3858 -60.6886 178.8318 59.9061 0.0292 179.9279 -179.6842 0.2145 0.0172 179.9252 -179.6666 0.2414 0.032 -179.8982 179.7096 -0.2205 0.0415 -179.892 179.6898 -0.2437 -0.0069 179.9458 -179.9056 0.0471 0.0024 179.9441 -179.9056 0.0361 -0.0231 -179.9758 179.9071 -0.0456 -0.0314 -179.9731 179.902 -0.0396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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= 6328 NPrTT= 32214 LenC2= 5767 LenP2D= 19565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.23D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00628 0.00896 0.01805 0.01843 0.02196 0.02201 0.02210 0.02215 0.02226 0.02226 0.02230 0.02256 0.02291 0.02318 0.02333 0.02373 0.02381 0.02439 0.02468 0.02537 0.04344 0.04411 0.05354 0.05560 0.09216 0.09802 0.12659 0.12703 0.14776 0.15997 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16009 0.16043 0.21515 0.21966 0.22000 0.22000 0.22006 0.22399 0.23361 0.23820 0.25000 0.25000 0.29604 0.33575 0.34052 0.34059 0.34065 0.34578 0.35283 0.35305 0.35424 0.35428 0.35434 0.35443 0.35581 0.35597 0.35627 0.35647 0.38977 0.43486 0.43515 0.44269 0.44445 0.47199 0.47210 0.47449 0.47901 0.52776 0.55377 0.56504 0.58631 RFO step: Lambda=-1.45577461D-06. 1 2 3 0.00231735 0.00000191 0.00000000 0.00000091 0.00000006 0.00000006 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.83697 2.61141 2.61138 2.83829 2.61106 2.61105 2.94531 2.08427 2.08427 2.08416 2.08417 2.64763 2.06523 2.64772 2.06526 2.64759 2.06522 2.64767 2.06526 2.67693 2.06522 2.67692 2.06518 2.67698 2.06522 2.67697 2.06519 2.06746 2.06749 2.08893 2.08891 2.10535 2.08887 2.08887 2.10545 1.93772 1.88865 1.88844 1.93295 1.93337 1.88084 1.93678 1.88822 1.88803 1.93350 1.93393 1.88150 2.10395 2.04430 2.13477 2.10402 2.04461 2.13439 2.10400 2.04427 2.13475 2.10406 2.04457 2.13438 2.08662 2.07861 2.11791 2.08644 2.07869 2.11801 2.08658 2.07869 2.11787 2.08641 2.07877 2.11795 2.07986 2.10164 2.10165 2.07998 2.10158 2.10159 1.56964 -2.58884 -0.55545 -1.57372 0.55098 2.58437 -3.13787 0.02304 0.00550 -3.11677 3.13784 -0.02320 -0.00554 3.11660 1.56954 -2.58912 -0.55539 -1.57432 0.55020 2.58393 -3.13870 0.02228 0.00519 -3.11702 3.13867 -0.02243 -0.00522 3.11687 3.13654 1.03872 -1.04878 1.03793 -1.05989 3.13580 -1.04802 3.13735 1.04985 -0.00221 -3.13343 3.11904 -0.01219 -0.00214 -3.13335 3.11904 -0.01216 0.00227 3.13342 -3.11884 0.01231 0.00220 3.13334 -3.11886 0.01228 -0.00100 -3.13405 3.12999 -0.00307 -0.00082 -3.13393 3.13015 -0.00297 0.00097 3.13402 -3.12994 0.00311 0.00079 3.13391 -3.13011 0.00301 -0.00031 -0.00019 -0.00018 -0.00058 -0.00009 -0.00008 0.00037 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00006 0.00000 -0.00005 -0.00001 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00007 -0.00004 -0.00006 -0.00003 -0.00005 -0.00006 -0.00007 -0.00006 0.00014 -0.00007 -0.00006 0.00013 0.00001 -0.00004 -0.00002 0.00004 0.00002 -0.00001 0.00011 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00001 0.00005 -0.00005 0.00004 0.00001 -0.00008 0.00002 0.00006 -0.00005 0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00002 -0.00003 0.00004 -0.00006 -0.00006 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 0.00007 0.00003 -0.00002 -0.00003 0.00005 0.00005 -0.00009 0.00000 -0.00005 -0.00006 0.00008 0.00008 -0.00006 -0.00001 0.00005 -0.00005 -0.00002 0.00007 -0.00006 -0.00001 0.00005 -0.00005 -0.00002 0.00007 -0.00006 -0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00011 -0.00002 -0.00003 0.00004 -0.00010 -0.00012 -0.00010 -0.00004 -0.00002 0.00012 0.00009 0.00005 0.00001 0.00005 0.00012 -0.00002 -0.00003 0.00003 -0.00010 -0.00013 -0.00011 -0.00004 -0.00003 0.00013 0.00010 0.00005 0.00002 -0.00013 -0.00012 -0.00015 -0.00016 -0.00015 -0.00018 -0.00011 -0.00010 -0.00013 0.00001 0.00006 -0.00001 0.00004 0.00001 0.00006 0.00000 0.00004 -0.00002 -0.00006 0.00001 -0.00003 -0.00002 -0.00006 0.00001 -0.00004 0.00002 0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00066 -0.00026 -0.00025 -0.00171 0.00001 0.00002 0.00131 -0.00022 -0.00021 -0.00015 -0.00014 -0.00008 -0.00014 -0.00016 -0.00016 -0.00005 -0.00014 -0.00011 -0.00016 -0.00018 -0.00009 -0.00015 -0.00007 -0.00020 -0.00009 -0.00018 -0.00007 -0.00018 -0.00020 -0.00020 -0.00017 0.00037 -0.00016 -0.00013 0.00029 -0.00001 -0.00030 -0.00016 0.00018 0.00006 0.00022 0.00063 -0.00001 0.00013 -0.00019 -0.00031 -0.00026 -0.00017 0.00003 0.00013 -0.00023 -0.00019 0.00041 -0.00021 0.00005 0.00015 -0.00026 -0.00016 0.00042 -0.00014 0.00012 0.00002 0.00003 0.00002 -0.00005 -0.00011 0.00007 0.00004 0.00005 -0.00003 -0.00002 0.00025 -0.00013 -0.00013 0.00013 -0.00007 -0.00006 -0.00010 -0.00008 -0.00006 0.00040 0.00042 0.00043 0.00052 0.00100 0.00001 0.00049 -0.00051 -0.00085 0.00000 -0.00035 -0.00005 0.00010 -0.00014 0.00071 0.00086 0.00063 0.00105 0.00141 0.00028 0.00064 -0.00104 -0.00126 -0.00027 -0.00049 0.00241 0.00213 0.00278 0.00268 0.00240 0.00305 0.00224 0.00196 0.00261 0.00035 0.00056 -0.00015 0.00005 0.00026 0.00044 -0.00012 0.00005 -0.00038 -0.00052 -0.00001 -0.00015 -0.00028 -0.00040 -0.00004 -0.00016 -0.00072 -0.00005 -0.00093 -0.00026 -0.00080 -0.00006 -0.00098 -0.00024 0.00073 0.00006 0.00088 0.00020 0.00080 0.00007 0.00093 0.00019 -0.00070 -0.00029 -0.00027 -0.00167 -0.00004 -0.00003 0.00128 -0.00020 -0.00019 -0.00013 -0.00012 -0.00005 -0.00014 -0.00011 -0.00016 -0.00002 -0.00014 -0.00007 -0.00016 -0.00015 -0.00010 -0.00013 -0.00007 -0.00018 -0.00010 -0.00016 -0.00007 -0.00017 -0.00019 -0.00022 -0.00019 0.00041 -0.00020 -0.00016 0.00036 0.00001 -0.00032 -0.00019 0.00024 0.00012 0.00013 0.00063 -0.00006 0.00007 -0.00011 -0.00023 -0.00032 -0.00018 0.00009 0.00008 -0.00025 -0.00011 0.00035 -0.00021 0.00011 0.00010 -0.00028 -0.00009 0.00037 -0.00016 0.00015 0.00001 -0.00001 0.00007 -0.00006 -0.00014 0.00011 0.00002 0.00001 0.00002 -0.00004 0.00028 -0.00014 -0.00014 0.00016 -0.00008 -0.00008 -0.00006 0.00003 -0.00009 0.00037 0.00045 0.00034 0.00040 0.00090 -0.00003 0.00047 -0.00038 -0.00076 0.00004 -0.00034 0.00000 0.00022 -0.00016 0.00068 0.00090 0.00053 0.00092 0.00130 0.00024 0.00061 -0.00091 -0.00116 -0.00023 -0.00047 0.00228 0.00201 0.00263 0.00252 0.00225 0.00287 0.00213 0.00186 0.00248 0.00037 0.00062 -0.00016 0.00009 0.00028 0.00050 -0.00013 0.00009 -0.00039 -0.00058 0.00001 -0.00018 -0.00029 -0.00046 -0.00003 -0.00020 -0.00071 0.00000 -0.00096 -0.00026 -0.00078 -0.00002 -0.00101 -0.00025 0.00072 0.00001 0.00091 0.00021 0.00079 0.00003 0.00096 0.00020 2.83627 2.61112 2.61111 2.83662 2.61102 2.61102 2.94659 2.08407 2.08408 2.08403 2.08405 2.64757 2.06509 2.64760 2.06510 2.64756 2.06509 2.64759 2.06510 2.67678 2.06513 2.67679 2.06512 2.67680 2.06513 2.67681 2.06512 2.06730 2.06730 2.08871 2.08872 2.10576 2.08867 2.08870 2.10581 1.93774 1.88832 1.88825 1.93318 1.93349 1.88097 1.93741 1.88816 1.88810 1.93339 1.93370 1.88118 2.10377 2.04439 2.13485 2.10377 2.04450 2.13474 2.10379 2.04437 2.13485 2.10378 2.04448 2.13475 2.08646 2.07876 2.11792 2.08643 2.07876 2.11795 2.08645 2.07880 2.11789 2.08642 2.07879 2.11792 2.08014 2.10150 2.10151 2.08014 2.10150 2.10150 1.56958 -2.58881 -0.55554 -1.57336 0.55143 2.58471 -3.13748 0.02394 0.00548 -3.11629 3.13746 -0.02397 -0.00549 3.11627 1.56954 -2.58890 -0.55555 -1.57364 0.55110 2.58445 -3.13777 0.02358 0.00542 -3.11641 3.13776 -0.02359 -0.00544 3.11640 3.13882 1.04073 -1.04615 1.04045 -1.05763 3.13867 -1.04589 3.13921 1.05233 -0.00184 -3.13281 3.11888 -0.01210 -0.00187 -3.13285 3.11892 -0.01207 0.00187 3.13284 -3.11883 0.01213 0.00190 3.13288 -3.11889 0.01208 -0.00171 -3.13406 3.12902 -0.00332 -0.00160 -3.13396 3.12914 -0.00322 0.00169 3.13404 -3.12903 0.00332 0.00158 3.13394 -3.12915 0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000076 0.006261 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.484373e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 9 19 10 20 11 21 12 22 13 23 14 24 13 25 14 26 27 28 1.5013 1.3819 1.3819 1.502 1.3817 1.3817 1.5586 1.1029 1.103 1.1029 1.1029 1.4011 1.0929 1.4011 1.0929 1.401 1.0929 1.4011 1.0929 1.4166 1.0929 1.4166 1.0928 1.4166 1.0929 1.4166 1.0928 1.0941 1.0941 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 9 2 2 10 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 9 19 19 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 14 26 26 11 27 27 12 28 28 119.6869 119.6856 120.6275 119.6835 119.6832 120.6331 111.0234 108.2115 108.1995 110.7496 110.7741 107.7641 110.9694 108.1871 108.1764 110.7815 110.8062 107.802 120.5473 117.1299 122.3131 120.5513 117.1476 122.2914 120.5502 117.1279 122.312 120.5538 117.1453 122.291 119.5546 119.0954 121.3472 119.5443 119.1001 121.3529 119.5524 119.0999 121.3449 119.5425 119.1048 121.3499 119.1672 120.4153 120.4157 119.1743 120.4119 120.412 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 19 19 2 2 20 20 1 1 21 21 2 2 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 15 16 4 15 16 9 19 9 19 11 21 11 21 3 17 18 3 17 18 10 20 10 20 12 22 12 22 2 17 18 2 17 18 2 17 18 13 23 13 23 14 24 14 24 13 25 13 25 14 26 14 26 11 27 11 27 12 28 12 28 9 27 9 27 10 28 10 89.9338 -148.3297 -31.8252 -90.1676 31.5689 148.0735 -179.7869 1.3201 0.3154 -178.5775 179.7851 -1.3295 -0.3172 178.5681 89.9281 -148.3457 -31.8217 -90.202 31.5242 148.0482 -179.8341 1.2767 0.2972 -178.592 179.8325 -1.2854 -0.2988 178.5833 179.7104 59.5144 -60.0906 59.469 -60.727 179.668 -60.047 179.757 60.152 -0.1263 -179.5323 178.7078 -0.6982 -0.1227 -179.5275 178.708 -0.6968 0.1299 179.5316 -178.6963 0.7054 0.1259 179.527 -178.6974 0.7037 -0.0573 -179.568 179.335 -0.1758 -0.0468 -179.5612 179.3442 -0.1702 0.0555 179.5663 -179.3324 0.1784 0.0452 179.5597 -179.3421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758517 0.000000 1.460179 2.469912 0.000000 2.453439 1.480464 1.521696 0.000000 1.339985 4.527752 2.411235 3.224298 0.000000 4.509292 1.330340 3.224398 2.411292 4.983332 0.000000 1.339898 4.508888 2.411116 3.224385 2.348004 5.486530 0.000000 4.490393 1.330248 3.224233 2.411099 5.486350 2.348007 4.934173 0.000000 2.363232 5.826204 3.695229 4.442027 1.387617 6.326343 2.753577 6.728426 0.000000 5.806928 2.345784 4.441991 3.695227 6.326240 1.387560 6.728482 2.753564 7.685078 0.000000 2.363063 5.810974 3.695078 4.441824 2.753367 6.739834 1.387621 6.274244 2.408907 8.027794 0.000000 5.791777 2.345682 4.441691 3.695112 6.739680 2.753378 6.274241 1.387666 8.027759 2.408908 7.630746 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2.976471 0.000000 4.470565 2.116976 3.354686 2.645252 4.673250 1.092890 5.654587 3.368989 5.993312 2.189429 6.799469 3.889625 6.951905 3.442351 4.044451 2.974615 3.613375 2.348702 4.030285 0.000000 2.116890 4.466897 2.644694 3.358977 3.369080 5.650731 1.092869 4.664460 3.889595 6.792131 2.189561 5.981557 3.442506 6.941063 2.346217 3.611283 2.981163 4.056424 4.230004 5.839418 0.000000 4.467151 2.116940 3.359083 2.645198 5.651348 3.368968 4.664781 1.092887 6.792647 3.889581 5.981923 2.189398 6.941584 3.442331 2.980329 4.055660 2.346264 3.611544 5.839818 4.230105 4.021626 0.000000 3.397587 6.702307 4.648763 5.350869 2.155567 7.076472 3.890499 7.777420 1.092870 8.438206 3.445058 9.044287 2.193577 9.346723 5.435831 4.664945 5.665290 4.937752 2.516900 6.431781 4.981428 7.727415 0.000000 6.701817 3.397500 5.350528 4.649259 7.076279 2.155642 7.777150 3.890432 8.438078 1.092849 9.044010 3.445131 9.346616 2.193615 5.663727 4.936102 5.435923 4.664891 6.431419 2.516671 7.726807 4.981395 8.896074 0.000000 3.397615 6.699598 4.648766 5.353282 3.890544 7.778187 2.155595 7.066505 3.445038 9.041813 1.092869 8.426278 2.193576 9.338550 4.663998 5.434715 4.936304 5.676748 4.981481 7.733646 2.516933 6.418306 4.368794 9.903659 0.000000 6.699476 3.397529 5.353377 4.649279 7.778411 3.890471 7.066471 2.155670 9.041959 3.445108 8.426285 1.092850 9.338711 2.193606 4.935296 5.675759 4.663767 5.434673 7.733657 4.981442 6.417969 2.516716 9.903910 4.368871 8.880177 0.000000 3.896500 7.598619 5.397762 6.131344 3.429143 8.361245 3.429126 8.354897 2.184684 9.732799 2.184713 9.727226 1.094054 10.362163 5.837500 5.837322 6.022498 6.030344 4.357825 7.979631 4.357811 7.967900 2.539009 10.402391 2.539004 10.393122 0.000000 7.598292 3.896334 6.131320 5.398293 8.361236 3.429083 8.354724 3.429064 9.732775 2.184658 9.727062 2.184682 10.362161 1.094070 6.021226 6.029082 5.837321 5.837155 7.979423 4.357633 7.967398 4.357619 10.402481 2.539038 10.392970 2.539016 11.447009 0.000000 2.4516414 0.2712299 0.2502245 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32214 LenC2= 5726 LenP2D= 19358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.640586506401 -573.578335880023 0.062250626378 -573.792442263896 -0.214106383873 -573.806218788154 -0.013776524258 -573.810175046379 -0.003956258225 -573.810653386461 -0.000478340082 -573.810661225948 -0.000007839487 -573.810667308987 -0.000006083040 -573.810566660013 0.000100648974 -573.810567291944 -0.000000631931 -573.810567245302 0.000000046643 -573.810567338624 -0.000000093323 -573.810567345242 -0.000000006618 -573.810567345410 -0.000000000168 -573.810567345442 -0.000000000032 -573.810567345 15 5.721325441545e+02 -2.942324567542e+03 9.763281108794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73454128e-02 -8.89005447e-03 -3.70535244e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019346153 -0.000543344 0.006639650 -0.045442423 -0.000875849 -0.012002807 0.010157902 -0.000111139 0.014365506 -0.000504079 0.000060106 -0.012730922 -0.012246325 -0.028566264 -0.004021584 0.018802694 -0.033429013 0.005500143 -0.011663448 0.028920292 -0.003684803 0.018320422 0.033930457 0.005139737 -0.001745485 -0.014427852 -0.001029716 0.003209302 -0.016393545 0.001301650 -0.001359021 0.014721895 -0.000775344 0.002760916 0.016301503 0.001029257 -0.020042162 0.000113940 -0.004095523 0.019813727 0.000421285 0.004056604 0.002106123 0.003987688 0.001660626 0.001891117 -0.003962451 0.001738131 -0.001911703 0.003940780 -0.001543731 -0.001718051 -0.003980302 -0.001661223 0.002497906 -0.005586025 0.001778640 -0.002517901 -0.005410471 -0.001762831 0.002579531 0.005443449 0.001874054 -0.002657263 0.005331583 -0.001868874 -0.000720155 -0.005678022 0.000113976 0.000900912 -0.005519880 -0.000064272 -0.000569860 0.005615311 0.000208901 0.000801088 0.005564108 -0.000151182 -0.005473837 0.000073979 -0.000927082 0.005383918 0.000057779 0.000913018 0.045442423 0.011090727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.825451242119 -573.825541554301 -0.000090312181 -573.825524185165 0.000017369136 -573.825546432738 -0.000022247574 -573.825546981967 -0.000000549228 -573.825547010588 -0.000000028621 -573.825547016191 -0.000000005604 -573.825547016544 -0.000000000353 -573.825547016611 -0.000000000067 -573.825547016609 0.000000000002 -573.825547017 10 5.709868734136e+02 -2.905074664533e+03 9.587326919372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.391396 -14.391391 -10.254056 -10.253985 -10.251095 -10.251082 -10.251070 -10.251057 -10.208463 -10.208432 -10.203661 -10.203648 -10.203645 -10.203633 -1.227194 -1.220424 -1.059521 -1.039979 -1.007031 -1.006188 -0.990893 -0.922029 -0.888017 -0.884930 -0.863495 -0.852908 -0.791064 -0.781571 -0.749510 -0.741305 -0.733313 -0.724625 -0.713470 -0.711068 -0.696972 -0.686944 -0.686480 -0.677922 -0.671799 -0.632950 -0.630913 -0.611891 -0.611757 -0.610477 -0.608644 -0.560235 -0.550671 -0.537140 -0.536539 -0.381963 -0.372748 -0.339157 -0.338485 -0.247843 -0.219172 -0.214773 -0.212298 -0.192057 -0.181318 -0.176310 -0.169231 -0.165362 -0.145817 -0.134797 -0.122973 -0.122652 -0.120995 -0.113560 -0.108734 -0.095520 -0.089834 -0.089399 -0.072948 -0.059784 -0.057492 -0.049341 -0.031008 -0.014154 -0.011279 -0.002334 -0.000530 0.004501 0.011232 0.015291 0.021704 0.033007 0.046057 0.050310 0.051992 0.060076 0.071620 0.073115 0.081098 0.091455 0.098042 0.098343 0.102595 0.108925 0.118282 0.120901 0.130971 0.140020 0.150119 0.153842 0.165812 0.171906 0.183444 0.211905 0.236264 0.237489 0.251757 0.252234 0.297185 0.309262 0.327009 0.331432 0.343041 0.353043 0.356361 0.363203 0.381418 0.403725 0.426521 0.452071 0.569768 0.592137 0.593526 0.615083 0.625313 0.636788 0.644371 0.651466 0.656568 0.663915 0.673780 0.697943 0.722560 0.732629 0.798520 0.798997 0.813965 0.885172 0.885602 0.892464 0.895832 0.923336 0.971523 1.028551 1.046046 1.067578 1.072420 1.149877 1.205215 1.208518 22.006469 22.040839 22.173927 22.179098 22.195584 22.258969 22.260137 22.304892 22.341698 22.343691 22.424858 22.425337 31.138632 31.140387 22.046070 22.046072 15.958570 15.956475 15.954980 15.956198 15.955005 15.956221 15.955687 15.955714 15.954534 15.954788 15.954535 15.954850 1.890807 1.933541 1.496715 1.604163 1.695504 1.707098 1.691936 1.649975 1.570846 1.614002 1.619624 1.501033 1.153929 1.233800 1.338681 1.473581 1.369055 1.368233 1.377001 1.205252 1.250645 1.331690 1.221212 1.262019 1.344999 1.211535 1.183152 1.401522 1.379836 1.372780 1.428442 1.289082 1.360076 1.197253 1.204722 1.641279 1.706651 1.461265 1.472358 1.980906 1.671796 1.125774 1.744347 1.541554 1.310170 1.258939 1.667490 1.834548 1.520682 1.362116 1.432422 1.439331 1.289297 1.453477 1.330208 1.295709 1.472572 1.623616 1.155192 1.255399 0.935764 1.439900 1.521930 1.565411 1.150815 1.462792 1.562936 1.134838 1.949983 1.129335 1.199730 1.923879 1.553189 1.610287 1.333372 2.292240 2.256848 1.444842 1.339189 1.875962 1.844277 1.874548 1.508128 1.919020 1.466473 1.480739 1.828179 1.876021 1.962966 1.621362 2.533391 2.293289 1.494569 1.762027 1.512871 1.775576 2.539653 2.766012 2.492999 2.124644 2.899946 2.113533 2.184404 1.499973 2.621605 1.930640 1.566162 2.238671 1.655033 2.284569 2.588750 2.866679 2.923893 2.619425 2.814180 2.771653 2.891609 2.821013 2.807727 2.911510 2.785668 2.663235 2.983284 2.829955 2.800339 2.889024 2.399208 2.685741 2.554072 2.660900 2.593007 2.578830 2.750792 3.238331 2.648425 2.693018 3.434543 2.828704 3.256830 3.251440 57.404966 57.402717 57.404443 57.404226 57.410317 57.400297 57.399927 57.382198 57.396083 57.395268 57.384402 57.384335 80.072514 80.071007 5.709868734136D+02 PT624.300S Fri Jun 9 07:48:52 2017 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.000314 0.005099 -0.453531 -0.444511 -0.111066 -0.116192 -0.112487 -0.117706 -0.173886 -0.175439 -0.173347 -0.175062 -0.117053 -0.118301 0.304009 0.303118 0.303074 0.302237 0.297959 0.299005 0.297488 0.298597 0.309075 0.308814 0.308880 0.308669 0.321196 0.321048 2.00000 -10.25108 -10.25107 -10.25106 -10.20846 -10.20843 -10.20366 -10.20365 -10.20365 -10.20363 -1.22719 -1.22042 -1.05952 -1.03998 -1.00703 -1.00619 -0.99089 -0.92203 -0.88802 -0.88493 -0.86349 -0.85291 -0.79106 -0.78157 -0.74951 -0.74130 -0.73331 -0.72463 -0.71347 -0.71107 -0.69697 -0.68694 -0.68648 -0.67792 -0.67180 -0.63295 -0.63091 -0.61189 -0.61176 -0.61048 -0.60864 -0.56023 -0.55067 -0.53714 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0.50212 0.18118 0.50212 0.18120 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064402 -0.064467 -0.411962 -0.411665 -0.092902 -0.093028 -0.093300 -0.093456 -0.161128 -0.161170 -0.160960 -0.160978 -0.113759 -0.113753 0.292933 0.293089 0.292935 0.293126 0.294009 0.294018 0.293948 0.293954 0.303883 0.303896 0.303872 0.303887 0.316702 0.316680 2.00000 -2.97555704e-03 -5.16031699e-03 -1.04333351e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0076 -0.0131 -0.0027 0.0154 40.2078 -50.3207 -79.4360 0.0020 4.5631 -0.0020 70.0574 -20.4710 -49.5864 0.0020 4.5631 -0.0020 -0.1428 0.1960 0.0335 0.0340 0.2265 0.0237 0.0547 0.0844 0.0139 -0.3062 -1955.3460 -424.0129 -151.3795 0.0086 212.7700 -0.0209 0.0049 -13.5007 0.0191 -563.2746 -870.3458 -122.3503 -0.0159 1.6473 -0.0137 0 -573.825547 3.67E-9 1.182E-4 52.0859648,-15.2197075,-36.8662573,0.0014584,3.3925791,-0.0014561 C01 [X(C12H14N2)] -0.0006113 -0.0006693 -0.0003032 @ -0.000077496 -0.000009429 0.000059262 -0.000279178 -0.000008606 -0.000186104 -0.000419907 -0.000008778 0.000218815 0.000761990 -0.000007994 -0.000056741 0.000218195 0.000097860 0.000007621 -0.000127026 -0.000065505 0.000003713 0.000227795 -0.000082853 0.000013889 -0.000143712 0.000077602 -0.000004603 -0.000065802 -0.000038620 -0.000010272 0.000014901 0.000021708 0.000006564 -0.000089963 0.000015455 -0.000012278 0.000044423 -0.000043053 0.000010774 0.000114840 0.000011966 -0.000016844 -0.000049649 0.000011609 0.000033400 -0.000073970 -0.000036775 -0.000016015 -0.000034857 0.000048609 -0.000008968 0.000027892 -0.000035333 -0.000008507 -0.000010491 0.000047319 -0.000013243 -0.000039086 0.000031579 0.000006605 0.000019339 0.000059141 -0.000018301 -0.000037552 -0.000030939 0.000000008 0.000018905 -0.000058610 -0.000010752 -0.000004464 0.000040174 0.000028035 0.000009672 0.000031343 -0.000026072 -0.000000621 -0.000038181 0.000028243 0.000004630 -0.000029682 -0.000026765 0.000052840 0.000000148 0.000008376 -0.000061649 -0.000000156 -0.000009842 172.1418 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000070158 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.1418 2 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-337.inp" -scrdir="/scratch/" chk=000070158-Freq.chk nprocshared=8 mem=31GB #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 000070158 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000763 0.000119 0.015561 0.006803 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.087770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.5295478508 168 392 168 49 49 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 0 172.1418 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.847445 0.000000 1.501262 2.522020 0.000000 2.522268 1.501959 1.558591 0.000000 1.381897 4.647751 2.493662 3.329822 0.000000 4.647332 1.381716 3.329269 2.494076 5.144550 0.000000 1.381885 4.645591 2.493635 3.331936 2.401036 5.674065 0.000000 4.645462 1.381709 3.331767 2.494066 5.674305 2.400794 5.137891 0.000000 2.416752 5.958256 3.788884 4.558343 1.401065 6.499863 2.798057 6.931720 0.000000 5.957888 2.416684 4.558086 3.789454 6.499831 1.401111 6.931551 2.798012 7.871116 0.000000 2.416758 5.956523 3.788864 4.559898 2.798101 6.933778 1.401043 6.492053 2.443235 8.237393 0.000000 5.956382 2.416687 4.559924 3.789442 6.934001 2.798049 6.492022 1.401086 8.237558 2.443315 7.862488 0.000000 2.802459 6.527236 4.303719 5.074009 2.434662 7.298402 2.434639 7.292827 1.416571 8.661299 1.416597 8.656495 0.000000 6.526897 2.802277 5.073890 4.304234 7.298405 2.434570 7.292643 2.434548 8.661286 1.416567 8.656325 1.416590 9.279478 0.000000 2.122558 2.783078 1.102949 2.205395 3.329053 3.757928 2.607332 3.143127 4.497569 4.782146 3.983520 4.307065 4.765745 5.016574 0.000000 2.122404 2.787977 1.102950 2.205707 2.608286 3.143743 3.328019 3.767798 3.984106 4.310289 4.496751 4.792492 4.765575 5.024125 1.781937 0.000000 2.784488 2.122805 2.205756 1.102890 3.759657 3.329146 3.144437 2.607215 4.783661 4.497663 4.308254 3.983390 5.017962 4.765597 2.562357 3.119958 0.000000 2.789373 2.122671 2.206074 1.102896 3.145600 2.608353 3.769047 3.327999 4.311882 3.984105 4.793625 4.496755 5.025502 4.765440 3.119962 2.559475 1.782275 0.000000 2.116926 4.470830 2.644769 3.355241 1.092873 4.673139 3.369098 5.654622 2.189596 5.993106 3.889647 6.799494 3.442532 6.951718 3.612909 2.348315 4.045977 2.976472 0.000000 4.470565 2.116975 3.354686 2.645252 4.673250 1.092890 5.654586 3.368989 5.993311 2.189429 6.799469 3.889625 6.951905 3.442352 4.044451 2.974615 3.613374 2.348702 4.030285 0.000000 2.116890 4.466897 2.644693 3.358977 3.369080 5.650731 1.092869 4.664459 3.889595 6.792131 2.189561 5.981556 3.442507 6.941062 2.346217 3.611283 2.981164 4.056423 4.230004 5.839418 0.000000 4.467151 2.116941 3.359083 2.645198 5.651348 3.368968 4.664781 1.092886 6.792648 3.889581 5.981923 2.189398 6.941584 3.442331 2.980329 4.055659 2.346263 3.611543 5.839818 4.230105 4.021625 0.000000 3.397587 6.702307 4.648763 5.350870 2.155567 7.076472 3.890499 7.777420 1.092870 8.438206 3.445058 9.044288 2.193577 9.346723 5.435831 4.664946 5.665291 4.937752 2.516901 6.431781 4.981428 7.727415 0.000000 6.701817 3.397500 5.350528 4.649259 7.076279 2.155642 7.777149 3.890432 8.438078 1.092849 9.044010 3.445131 9.346616 2.193615 5.663727 4.936101 5.435923 4.664891 6.431418 2.516671 7.726807 4.981394 8.896074 0.000000 3.397615 6.699598 4.648766 5.353282 3.890544 7.778187 2.155595 7.066505 3.445038 9.041813 1.092869 8.426279 2.193576 9.338550 4.663998 5.434715 4.936304 5.676748 4.981481 7.733646 2.516934 6.418306 4.368794 9.903659 0.000000 6.699475 3.397529 5.353377 4.649278 7.778410 3.890471 7.066470 2.155670 9.041959 3.445108 8.426285 1.092849 9.338710 2.193606 4.935296 5.675759 4.663766 5.434673 7.733657 4.981442 6.417968 2.516715 9.903910 4.368871 8.880177 0.000000 3.896500 7.598619 5.397762 6.131344 3.429143 8.361244 3.429125 8.354896 2.184684 9.732799 2.184712 9.727226 1.094053 10.362163 5.837500 5.837322 6.022498 6.030343 4.357825 7.979630 4.357810 7.967899 2.539009 10.402390 2.539003 10.393121 0.000000 7.598291 3.896334 6.131320 5.398292 8.361236 3.429083 8.354723 3.429064 9.732775 2.184658 9.727062 2.184681 10.362161 1.094070 6.021226 6.029081 5.837320 5.837155 7.979422 4.357632 7.967398 4.357618 10.402481 2.539038 10.392969 2.539016 11.447008 0.000000 C12H14N2(2+) 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 0 172.1418 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4516414 0.2712299 0.2502245 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= 6328 NPrTT= 32214 LenC2= 5726 LenP2D= 19358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.652357023085 -573.546398376047 0.105958647038 -573.806151896707 -0.259753520661 -573.819334331292 -0.013182434585 -573.824918190854 -0.005583859562 -573.825620545914 -0.000702355060 -573.825631422113 -0.000010876199 -573.825634725778 -0.000003303665 -573.825546904797 0.000087820981 -573.825547440585 -0.000000535788 -573.825547415803 0.000000024781 -573.825547482939 -0.000000067136 -573.825547488135 -0.000000005196 -573.825547488316 -0.000000000181 -573.825547488361 -0.000000000045 -573.825547488374 -0.000000000014 -573.825547488 16 5.709868633330e+02 -2.905074641230e+03 9.587326825583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 4160749568 MDV= 4059873353 LenX= 4059873353 LenY= 4059844688 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= 14196 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191944. 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= 14196 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= 6.70D-15 1.15D-09 XBig12= 3.15D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.70D-15 1.15D-09 XBig12= 6.62D+01 1.78D+00. 84 vectors produced by pass 2 Test12= 6.70D-15 1.15D-09 XBig12= 2.97D-01 9.23D-02. 84 vectors produced by pass 3 Test12= 6.70D-15 1.15D-09 XBig12= 2.97D-05 6.41D-04. 51 vectors produced by pass 4 Test12= 6.70D-15 1.15D-09 XBig12= 7.41D-09 1.33D-05. 5 vectors produced by pass 5 Test12= 6.70D-15 1.15D-09 XBig12= 3.83D-13 7.59D-08. 1 vectors produced by pass 6 Test12= 6.70D-15 1.15D-09 XBig12= 1.33D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.752 0.000 133.584 16.614 -0.001 61.996 315.025 0.000 293.936 43.059 -0.003 96.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.900S Fri Jun 9 07:53:31 2017 -14.39139 -14.39139 -10.25406 -10.25399 -10.25109 -10.25108 -10.25107 -10.25106 -10.20846 -10.20843 -10.20366 -10.20365 -10.20365 -10.20363 -1.22719 -1.22042 -1.05952 -1.03998 -1.00703 -1.00619 -0.99089 -0.92203 -0.88802 -0.88493 -0.86349 -0.85291 -0.79106 -0.78157 -0.74951 -0.74130 -0.73331 -0.72463 -0.71347 -0.71107 -0.69697 -0.68694 -0.68648 -0.67792 -0.67180 -0.63295 -0.63091 -0.61189 -0.61176 -0.61048 -0.60864 -0.56023 -0.55067 -0.53714 -0.53654 -0.38196 -0.37275 -0.33916 -0.33848 -0.24784 -0.21917 -0.21477 -0.21230 -0.19206 -0.18132 -0.17631 -0.16923 -0.16536 -0.14582 -0.13480 -0.12297 -0.12265 -0.12100 -0.11356 -0.10873 -0.09552 -0.08983 -0.08940 -0.07295 -0.05978 -0.05749 -0.04934 -0.03101 -0.01416 -0.01128 -0.00233 -0.00053 0.00450 0.01123 0.01529 0.02170 0.03301 0.04606 0.05031 0.05199 0.06008 0.07162 0.07311 0.08109 0.09145 0.09804 0.09834 0.10259 0.10892 0.11828 0.12090 0.13097 0.14002 0.15012 0.15384 0.16581 0.17191 0.18344 0.21191 0.23627 0.23749 0.25176 0.25223 0.29718 0.30926 0.32701 0.33143 0.34304 0.35305 0.35636 0.36320 0.38142 0.40372 0.42652 0.45207 0.56977 0.59214 0.59353 0.61508 0.62531 0.63679 0.64437 0.65147 0.65657 0.66391 0.67378 0.69794 0.72256 0.73263 0.79852 0.79900 0.81397 0.88517 0.88560 0.89247 0.89583 0.92334 0.97152 1.02855 1.04605 1.06758 1.07242 1.14988 1.20521 1.20852 22.00647 22.04084 22.17393 22.17910 22.19558 22.25897 22.26014 22.30489 22.34170 22.34369 22.42486 22.42534 31.13863 31.14039 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064396 -0.064462 -0.411977 -0.411680 -0.092904 -0.093029 -0.093301 -0.093457 -0.161124 -0.161167 -0.160956 -0.160974 -0.113759 -0.113753 0.292937 0.293093 0.292939 0.293130 0.294006 0.294015 0.293945 0.293952 0.303883 0.303897 0.303872 0.303887 0.316701 0.316680 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.064396 -0.064462 0.174054 0.174389 0.201102 0.200986 0.200644 0.200494 0.142759 0.142730 0.142916 0.142913 0.202942 0.202927 2.00000 6.11153704e-04 -6.66753586e-04 2.99671924e-04 1.85751544e+02 1.24788467e-04 1.33583932e+02 1.66139429e+01 -7.53961820e-04 6.19960330e+01 -9.6735 -0.0008 -0.0007 0.0001 9.3679 23.3963 26.5249 41.1819 62.7478 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 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