Gaussian 09 GINC-KIMIK2152 CBGUSER 000008913 EM64L-G09RevD.01 17-Apr-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 144.08709999999996 0 1 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11355.inp" -scrdir="/scratch/" chk=000008913.chk nprocshared=12 mem=21GB #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 000008913 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 27 11 9 11 24 10 25 26 6 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 1.3595 0.9811 1.2248 1.4579 1.369 1.0154 1.4592 1.0192 1.0192 1.5303 1.5311 1.0967 1.0966 1.5321 1.0972 1.0972 1.5277 1.0973 1.0971 1.5283 1.0976 1.0979 1.0954 1.0947 1.095 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 11 10 10 25 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 27 11 24 24 25 26 26 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 2 3 3 111.8515 123.1293 118.311 118.5581 109.6833 109.3274 106.2727 111.23 109.4386 109.5648 109.7136 109.6017 107.2041 113.4002 109.0664 109.4071 109.0541 108.9315 106.7679 111.1814 109.806 109.7385 109.6729 109.6783 106.6582 113.2562 108.9351 108.748 109.6246 109.353 106.7111 110.33 108.9911 107.174 110.723 110.8608 108.6665 110.145 109.1878 109.4149 110.0358 110.2118 107.8027 122.4495 110.0984 127.452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 11 11 11 24 24 24 9 9 24 24 25 25 25 26 26 26 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 7 20 21 7 20 21 1 2 1 2 8 22 23 8 22 23 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 0.0097 -179.9817 -89.9957 31.7798 149.2082 89.5301 -148.6944 -31.266 179.9926 0.0017 0.4679 -179.5229 -60.8185 178.2471 60.4791 -176.9757 62.0898 -55.6782 -178.7275 59.5415 -56.9068 59.8832 -61.8477 -178.2961 -57.394 -179.125 64.4266 -178.5434 59.903 -57.0286 -57.3149 -178.8685 64.1999 60.1447 -61.4089 -178.3405 -176.8044 60.9258 -55.0168 -55.0666 -177.3365 66.721 61.1098 -61.16 -177.1026 -179.1262 60.1289 -60.56 -57.4949 -178.2399 61.0712 59.3239 -61.4211 177.89 179.5743 -60.0005 58.7535 -58.5407 61.8845 -179.3615 58.1261 178.5512 -62.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4273 LenP2D= 14375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00198 0.00319 0.00352 0.00363 0.00381 0.00410 0.01254 0.02104 0.02150 0.02261 0.03486 0.03497 0.03501 0.03615 0.04223 0.04521 0.04799 0.04822 0.04825 0.04882 0.05491 0.05647 0.06956 0.08264 0.08391 0.08401 0.08451 0.09182 0.09920 0.12157 0.12229 0.12251 0.12261 0.12832 0.12912 0.14460 0.15907 0.15988 0.16206 0.21324 0.21792 0.21924 0.21964 0.22201 0.23038 0.24277 0.25282 0.25899 0.29327 0.29395 0.29401 0.29979 0.30720 0.33383 0.33928 0.33972 0.33988 0.34000 0.34007 0.34024 0.34062 0.34218 0.34297 0.34505 0.34810 0.36236 0.38485 0.43270 0.44518 0.45221 0.45934 0.51413 0.52041 0.88490 RFO step: Lambda=-4.50845099D-08. 1 2 0.00038972 0.00000016 0.00000036 0.00000035 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.67922 1.87246 2.37849 2.77980 2.58917 1.92819 2.79296 1.93810 1.93646 2.92038 2.91959 2.09727 2.09812 2.91902 2.09769 2.09800 2.92163 2.09688 2.09270 2.91428 2.09229 2.10007 2.08661 2.09306 2.09305 2.11490 1.88165 2.13173 2.09653 2.05248 1.98164 1.99843 1.94967 1.97236 1.90607 1.90531 1.90833 1.91217 1.85597 1.97153 1.90564 1.90681 1.91291 1.90785 1.85549 1.95626 1.91070 1.91860 1.91292 1.89799 1.86511 1.97360 1.92691 1.90562 1.88928 1.90503 1.85985 1.97845 1.86776 1.89837 1.91664 1.91907 1.88047 1.93192 1.88332 1.98870 1.90098 1.89494 1.86111 2.14709 1.91442 2.22166 -0.00698 3.12902 -1.76192 0.35374 2.38079 1.30266 -2.86486 -0.83781 3.10036 -0.04713 0.03393 -3.11356 -1.04778 -3.12638 1.09373 2.96761 0.88902 -1.17406 -3.13397 1.01607 -1.00645 1.02106 -1.11209 -3.13461 -1.00144 -3.13459 1.12608 -3.13476 1.02196 -1.02175 -1.00787 -3.13434 1.10513 1.01975 -1.10672 3.13275 -3.13184 1.03176 -1.00739 -1.00277 -3.12236 1.12168 1.02441 -1.09517 -3.13432 -3.12636 1.06887 -0.99739 -1.00117 -3.08912 1.12781 1.03197 -1.05598 -3.12224 -3.13988 -1.07199 0.94816 -0.99922 1.06867 3.08883 1.01852 3.08642 -1.17662 -0.00004 0.00000 0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00004 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00009 -0.00014 0.00001 -0.00002 0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00010 0.00018 0.00045 0.00039 0.00036 0.00027 0.00021 0.00018 0.00015 0.00023 0.00033 0.00040 -0.00057 -0.00060 -0.00057 -0.00053 -0.00056 -0.00053 -0.00019 -0.00015 -0.00015 -0.00013 -0.00009 -0.00010 -0.00015 -0.00010 -0.00011 0.00044 0.00036 0.00040 0.00039 0.00031 0.00035 0.00038 0.00030 0.00034 0.00019 0.00015 0.00016 0.00015 0.00011 0.00012 0.00015 0.00012 0.00013 -0.00024 -0.00011 -0.00015 -0.00019 -0.00006 -0.00010 -0.00020 -0.00008 -0.00011 -0.00014 -0.00009 -0.00013 -0.00011 -0.00006 -0.00010 -0.00013 -0.00008 -0.00012 -0.00005 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00006 0.00010 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00033 -0.00039 0.00063 0.00060 0.00060 0.00028 0.00025 0.00025 -0.00038 -0.00044 -0.00004 -0.00010 0.00047 0.00048 0.00046 0.00025 0.00026 0.00024 0.00014 0.00011 0.00012 0.00009 0.00006 0.00007 0.00011 0.00008 0.00008 -0.00042 -0.00040 -0.00041 -0.00037 -0.00036 -0.00036 -0.00037 -0.00036 -0.00036 -0.00022 -0.00020 -0.00021 -0.00019 -0.00017 -0.00018 -0.00020 -0.00017 -0.00019 0.00018 0.00024 0.00020 0.00017 0.00023 0.00020 0.00015 0.00021 0.00017 0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00004 -0.00003 0.00006 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00013 -0.00020 0.00000 -0.00003 0.00002 0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00023 -0.00021 0.00108 0.00099 0.00096 0.00055 0.00046 0.00043 -0.00023 -0.00021 0.00029 0.00031 -0.00009 -0.00011 -0.00011 -0.00028 -0.00030 -0.00029 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00006 0.00012 0.00005 -0.00001 0.00017 0.00010 -0.00005 0.00013 0.00006 -0.00010 -0.00006 -0.00009 -0.00009 -0.00005 -0.00008 -0.00009 -0.00006 -0.00008 2.67918 1.87246 2.37850 2.77977 2.58921 1.92818 2.79293 1.93809 1.93644 2.92038 2.91959 2.09727 2.09812 2.91902 2.09769 2.09800 2.92167 2.09688 2.09270 2.91429 2.09229 2.10006 2.08657 2.09306 2.09305 2.11491 1.88168 2.13176 2.09649 2.05245 1.98170 1.99848 1.94972 1.97236 1.90607 1.90532 1.90832 1.91217 1.85597 1.97153 1.90564 1.90681 1.91290 1.90786 1.85549 1.95629 1.91070 1.91860 1.91295 1.89795 1.86508 1.97360 1.92691 1.90562 1.88929 1.90502 1.85984 1.97858 1.86757 1.89837 1.91661 1.91909 1.88053 1.93194 1.88335 1.98869 1.90098 1.89493 1.86110 2.14709 1.91441 2.22167 -0.00720 3.12881 -1.76084 0.35474 2.38175 1.30322 -2.86439 -0.83738 3.10013 -0.04734 0.03422 -3.11326 -1.04787 -3.12649 1.09363 2.96733 0.88872 -1.17435 -3.13402 1.01603 -1.00649 1.02102 -1.11212 -3.13464 -1.00148 -3.13462 1.12605 -3.13474 1.02193 -1.02176 -1.00786 -3.13438 1.10512 1.01975 -1.10677 3.13273 -3.13188 1.03171 -1.00744 -1.00281 -3.12241 1.12162 1.02437 -1.09523 -3.13438 -3.12642 1.06900 -0.99734 -1.00118 -3.08895 1.12790 1.03192 -1.05585 -3.12218 -3.13998 -1.07205 0.94807 -0.99931 1.06862 3.08874 1.01843 3.08636 -1.17670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.001625 0.000390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.073005e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 27 11 9 11 24 10 25 26 6 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 1.4178 0.9909 1.2586 1.471 1.3701 1.0204 1.478 1.0256 1.0247 1.5454 1.545 1.1098 1.1103 1.5447 1.1101 1.1102 1.5461 1.1096 1.1074 1.5422 1.1072 1.1113 1.1042 1.1076 1.1076 1.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 11 10 10 25 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 27 11 24 24 25 26 26 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 2 3 3 107.8107 122.139 120.1222 117.5984 113.5395 114.5015 111.708 113.0077 109.2097 109.1661 109.3393 109.5595 106.3393 112.9605 109.1849 109.2521 109.6017 109.3117 106.3118 112.0854 109.4749 109.9278 109.6022 108.7466 106.8629 113.0789 110.4037 109.1839 108.2479 109.1501 106.5613 113.3569 107.0149 108.7687 109.8155 109.9544 107.7429 110.6911 107.9065 113.944 108.9184 108.5722 106.634 123.0191 109.6885 127.2915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 27 27 11 11 11 24 24 24 9 9 24 24 25 25 25 26 26 26 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 7 20 21 7 20 21 1 2 1 2 8 22 23 8 22 23 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 -0.3997 179.2797 -100.9507 20.268 136.4092 74.6371 -164.1442 -48.0031 177.6377 -2.7003 1.9439 -178.3941 -60.0333 -179.1281 62.6663 170.0317 50.9369 -67.2687 -179.5632 58.2164 -57.6655 58.5023 -63.7181 -179.5999 -57.3783 -179.5987 64.5194 -179.6084 58.5541 -58.5422 -57.7467 -179.5843 63.3194 58.4273 -63.4102 179.4935 -179.4413 59.1156 -57.7193 -57.4546 -178.8978 64.2674 58.6946 -62.7486 -179.5835 -179.1275 61.2418 -57.1462 -57.3628 -176.9935 64.6185 59.1274 -60.5033 -178.8913 -179.9021 -61.4204 54.3257 -57.2512 61.2306 176.9767 58.3568 176.8386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266083 0.000000 2.236347 2.326684 0.000000 10.630837 9.333228 8.756656 0.000000 5.842255 4.734832 3.808602 5.008425 0.000000 6.822771 5.734427 4.977356 3.829017 1.530322 0.000000 4.387637 3.574369 2.450931 6.322097 1.531138 2.526504 0.000000 8.257543 7.026706 6.323512 2.449666 2.559561 1.532055 3.908952 0.000000 3.629103 2.921177 1.457940 7.531566 2.523600 3.883529 1.527690 5.082924 0.000000 9.324821 8.121753 7.532573 1.459151 3.925243 2.555763 5.081836 1.528305 6.406068 0.000000 1.359461 1.224814 1.368965 9.476861 4.657859 5.716567 3.294950 7.092048 2.486214 8.220914 0.000000 6.049787 4.584603 4.098748 5.128775 1.096663 2.159071 2.163299 2.802852 2.743009 4.205865 4.754101 0.000000 6.283407 5.399487 4.102796 5.139022 1.096608 2.160643 2.161830 2.785489 2.763819 4.227965 5.161239 1.765397 0.000000 6.688689 5.442986 5.095988 4.104610 2.154691 1.097193 2.753356 2.156053 4.160622 2.756427 5.589827 2.492396 3.061899 0.000000 6.879304 6.128900 5.084500 4.136726 2.159034 1.097155 2.737558 2.154447 4.167784 2.801413 5.922081 3.063756 2.516454 1.761294 0.000000 4.503042 4.208108 2.682505 6.512385 2.164942 2.767836 1.097285 4.192827 2.160216 5.215500 3.668279 3.070626 2.503778 3.105580 2.523104 0.000000 4.184221 3.114839 2.696805 6.485530 2.163968 2.743886 1.097134 4.189110 2.160172 5.173701 3.088307 2.522768 3.068751 2.514238 3.039357 1.760097 0.000000 8.585866 7.512467 6.518554 2.687858 2.804140 2.154813 4.205028 1.097587 5.227013 2.160366 7.448252 3.163751 2.582223 3.057905 2.480278 4.371036 4.727604 0.000000 8.406947 6.931829 6.490859 2.680566 2.755478 2.152652 4.186142 1.097929 5.174457 2.157146 7.154856 2.548430 3.059422 2.517107 3.055288 4.714309 4.392227 1.761583 0.000000 3.925362 2.638691 2.089233 7.635872 2.779317 4.190217 2.172101 5.234652 1.095398 6.601534 2.633464 2.545440 3.127028 4.354857 4.716463 3.074612 2.514820 5.458943 5.093789 0.000000 4.261529 3.876903 2.065551 7.663959 2.784540 4.209847 2.173311 5.242555 1.094708 6.639063 3.296345 3.099491 2.573993 4.727664 4.400934 2.514247 3.075049 5.155242 5.382223 1.779289 0.000000 9.405943 8.439353 7.646850 2.092456 4.247407 2.807758 5.228953 2.163655 6.625402 1.094988 8.404064 4.766498 4.462750 3.095383 2.607721 5.130577 5.368188 2.507405 3.066358 6.987772 6.808826 0.000000 9.232941 7.916374 7.615593 2.095685 4.211344 2.800995 5.206728 2.166258 6.577945 1.095485 8.135571 4.378041 4.754121 2.551475 3.155401 5.419528 5.065335 3.070612 2.511696 6.700108 6.978460 1.769910 0.000000 2.353223 3.198566 1.015387 9.219276 4.343485 5.449035 2.988713 6.803280 2.135592 7.983328 2.057688 4.804457 4.464746 5.672179 5.371500 2.859648 3.380300 6.888762 7.091758 2.953910 2.326936 7.976016 8.145056 0.000000 10.728703 9.254502 8.863221 1.019166 5.098025 4.083561 6.476164 2.657075 7.584900 2.041960 9.510488 4.997564 5.283176 4.269490 4.621929 6.827646 6.594788 3.000519 2.451143 7.542171 7.754064 2.941052 2.388578 9.414329 0.000000 11.350090 10.067729 9.554213 1.019203 5.874731 4.581094 7.105219 3.336943 8.386248 2.037719 10.229125 6.025291 6.064544 4.716747 4.781500 7.238200 7.182885 3.635108 3.603686 8.513517 8.565482 2.390233 2.353758 10.007159 1.630829 0.000000 0.981068 2.384972 3.105062 11.229340 6.538767 7.464112 5.110977 8.896507 4.409824 9.915891 1.950246 6.654101 7.068730 7.213235 7.574947 5.301893 4.747357 9.304881 8.988345 4.546177 5.123083 10.036739 9.733077 3.328103 11.284733 11.920003 0.000000 4.0674319 0.2493419 0.2456477 -9.93121 -9.90784 -9.88770 -9.88647 -9.88358 -9.88065 -1.02854 -0.93410 -0.85507 -0.80776 -0.73199 -0.69167 -0.64226 -0.58960 -0.54943 -0.52752 -0.52272 -0.51888 -0.43865 -0.42981 -0.42681 -0.41145 -0.40597 -0.39000 -0.38775 -0.36410 -0.35983 -0.34320 -0.33323 -0.32017 -0.31165 -0.28998 -0.28674 -0.28283 -0.27725 -0.26258 -0.22482 -0.21392 -0.17285 0.01245 0.04365 0.06671 0.06858 0.08697 0.09323 0.10930 0.11698 0.12920 0.13999 0.14789 0.15792 0.15973 0.16761 0.17113 0.18282 0.19461 0.20059 0.20206 0.20748 0.22762 0.23301 0.23997 0.24122 0.25518 0.26225 0.26982 0.28333 0.30147 0.30389 0.31232 0.31924 0.33817 0.34461 0.35046 0.36152 0.37499 0.39466 0.40570 0.42197 0.44427 0.44855 0.48152 0.48769 0.50553 0.51827 0.54022 0.54732 0.55522 0.60467 0.60843 0.62137 0.63728 0.66784 0.70991 0.72380 0.75775 0.79532 0.81340 0.82856 0.84902 0.86429 0.90368 0.92884 0.95162 0.96019 0.96921 0.97490 1.00387 1.00542 1.00930 1.02974 1.08697 1.10531 1.14172 1.16131 1.16787 1.17346 1.18873 1.22939 1.29225 1.30100 1.39813 1.46341 1.52534 1.58292 1.67826 22.36478 22.49271 22.56040 22.60376 22.65035 22.68362 22.69348 31.46758 31.48450 41.46455 41.54344 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79593 -18.73618 -14.02164 -13.96534 -10.04114 -9.93121 -9.90784 -9.88770 -9.88647 -9.88358 -9.88065 -1.02854 -0.93410 -0.85507 -0.80776 -0.73199 -0.69167 -0.64226 -0.58960 -0.54943 -0.52752 -0.52272 -0.51888 -0.43865 -0.42981 -0.42681 -0.41145 -0.40597 -0.39000 -0.38775 -0.36410 -0.35983 -0.34320 -0.33323 -0.32017 -0.31165 -0.28998 -0.28674 -0.28283 -0.27725 -0.26258 -0.22482 -0.21392 -0.17285 0.01245 0.04365 0.06671 0.06858 0.08697 0.09323 0.10930 0.11698 0.12920 0.13999 0.14789 0.15792 0.15973 0.16761 0.17113 0.18282 0.19461 0.20059 0.20206 0.20748 0.22762 0.23301 0.23997 0.24122 0.25518 0.26225 0.26982 0.28333 0.30147 0.30389 0.31232 0.31924 0.33817 0.34461 0.35046 0.36152 0.37499 0.39466 0.40570 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0.04904 0.21530 0.20118 0.36381 -0.02641 -0.07041 0.02309 -0.11571 -0.36174 -0.41691 -0.17858 0.36534 -0.17562 0.09579 0.04596 0.43454 -0.29956 0.02150 -0.02744 -0.01195 -0.00941 0.01462 0.01135 -0.00199 -0.05510 0.00541 -0.00252 0.00205 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13223 0.85955 0.94557 0.85865 1.06838 1.18838 1.23757 0.28136 0.40604 0.46404 1.13244 0.85928 0.96915 0.83206 1.23798 1.08884 1.08872 0.43472 0.28475 0.34320 1.15907 0.83130 0.82232 0.66365 1.02227 1.01638 1.10325 0.20097 0.18308 0.33554 1.15942 0.83098 0.84734 0.78732 0.92812 1.19546 0.93517 0.16772 0.52591 0.14115 1.17426 0.81422 0.72467 0.60583 0.86738 0.91303 0.89640 0.04458 0.18478 0.15531 1.17426 0.81422 0.72469 0.60477 0.86705 0.91285 0.89423 0.04921 0.18211 0.15891 1.17427 0.81419 0.72774 0.59352 0.86398 0.92218 0.89007 0.03722 0.19226 0.14050 1.17427 0.81420 0.72702 0.59376 0.86735 0.91715 0.89071 0.05717 0.17907 0.14630 1.17429 0.81424 0.73335 0.62851 0.78990 0.95008 0.91034 0.03611 0.22801 0.16830 1.17430 0.81426 0.73320 0.60649 0.81602 0.92443 0.90597 0.05718 0.22843 0.18191 1.17443 0.81442 0.80194 0.09766 0.82095 0.87553 0.81618 0.13161 0.13934 0.13488 0.51849 0.27566 0.51903 0.28392 0.51883 0.28315 0.51905 0.28311 0.51842 0.28424 0.51637 0.24966 0.51587 0.26402 0.51894 0.29583 0.51426 0.23324 0.52039 0.25592 0.52156 0.26163 0.52423 0.28736 0.49476 0.18144 0.51115 0.24030 0.51243 0.22799 0.47632 0.13516 0.2809 -0.4264 -1.2333 1.3348 -67.7930 -67.1220 -68.2778 13.3552 4.5288 -1.4324 -0.0621 0.6089 -0.5469 13.3552 4.5288 -1.4324 -93.5060 -7.6691 2.6115 -14.6872 84.4616 -19.5398 2.1231 -1.2832 -7.3586 14.8491 -4587.7149 -267.4344 -199.6981 252.2093 39.7893 0.4600 1.0506 0.1255 9.6882 -834.6795 -845.9033 -80.4903 -26.9140 30.0157 4.9880 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 0 144.08709999999996 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353523 0.000000 2.279535 2.356075 0.000000 10.904302 9.676108 8.903341 0.000000 5.995583 4.917409 3.883863 5.060762 0.000000 7.058616 6.065300 5.097721 3.871564 1.545398 0.000000 4.545941 3.807817 2.521397 6.408746 1.544981 2.577138 0.000000 8.470573 7.290173 6.429836 2.484624 2.576184 1.544680 3.957650 0.000000 3.684387 2.925932 1.471005 7.624509 2.563875 3.950438 1.546058 5.140012 0.000000 9.603932 8.503629 7.672644 1.477969 3.955876 2.575255 5.152389 1.542171 6.486221 0.000000 1.417782 1.258640 1.370132 9.727018 4.786561 5.944717 3.449380 7.280465 2.487063 8.486896 0.000000 6.177221 4.700443 4.166366 5.178941 1.109827 2.179131 2.180446 2.807057 2.786913 4.241437 4.844637 0.000000 6.409938 5.497181 4.165213 5.172579 1.110276 2.178899 2.183628 2.797701 2.795956 4.240802 5.242929 1.777001 0.000000 6.952099 5.862073 5.229837 4.171205 2.178976 1.110050 2.805586 2.183740 4.239509 2.805103 5.864407 2.530152 3.093889 0.000000 7.152019 6.513329 5.222942 4.171592 2.179967 1.110212 2.802375 2.180111 4.242005 2.810328 6.191262 3.094648 2.536278 1.776809 0.000000 4.692063 4.490029 2.766105 6.597523 2.182049 2.812519 1.109623 4.249293 2.184639 5.278782 3.860993 3.097036 2.537291 3.139750 2.580359 0.000000 4.364660 3.463940 2.765147 6.607586 2.186232 2.818608 1.107408 4.260583 2.171898 5.284738 3.295446 2.538771 3.101580 2.591501 3.137426 1.780597 0.000000 8.786378 7.713835 6.623138 2.694011 2.829234 2.191899 4.266481 1.107193 5.281913 2.161826 7.607826 3.158175 2.595582 3.105566 2.541456 4.456295 4.810867 0.000000 8.599573 7.144939 6.601997 2.718552 2.800873 2.179267 4.244681 1.111307 5.251046 2.176629 7.317677 2.573166 3.114968 2.539841 3.095732 4.782956 4.453161 1.778293 0.000000 3.931395 2.500160 2.081746 7.729162 2.820277 4.254483 2.183330 5.285545 1.104184 6.683675 2.555005 2.588377 3.161616 4.433656 4.789251 3.097859 2.507483 5.499733 5.161499 0.000000 4.328287 3.811132 2.106912 7.698297 2.791243 4.240350 2.187665 5.253216 1.107601 6.665014 3.277597 3.102338 2.564381 4.775572 4.443384 2.552781 3.092717 5.159898 5.418887 1.786452 0.000000 9.705714 8.858885 7.782370 2.101853 4.258198 2.824296 5.293592 2.170866 6.687917 1.107594 8.691480 4.788445 4.437322 3.162926 2.605079 5.185057 5.494530 2.489248 3.087145 7.055107 6.808415 0.000000 9.481252 8.325118 7.719682 2.186208 4.213774 2.767164 5.229474 2.174908 6.630724 1.119158 8.390538 4.413086 4.751175 2.532358 3.087025 5.412801 5.123716 3.082293 2.548351 6.770286 6.985366 1.785764 0.000000 2.360407 3.227796 1.020353 9.296351 4.376823 5.483342 2.978092 6.853114 2.170591 8.032891 2.052731 4.854638 4.527993 5.688863 5.405775 2.832215 3.328007 6.968147 7.165373 3.000829 2.472469 8.006045 8.129501 0.000000 11.052235 9.631089 9.072131 1.025599 5.218842 4.189355 6.627316 2.743578 7.746090 2.108794 9.807808 5.116047 5.381750 4.400589 4.715692 6.974882 6.776436 3.036989 2.543364 7.704290 7.852762 2.990168 2.555583 9.563078 0.000000 11.718138 10.554368 9.757354 1.024728 5.965162 4.673056 7.243777 3.404794 8.523911 2.119116 10.582210 6.141903 6.091822 4.885094 4.829203 7.349276 7.396084 3.606684 3.708600 8.671746 8.613564 2.403098 2.595136 10.108411 1.696871 0.000000 0.990861 2.409331 3.122668 11.528123 6.682142 7.722824 5.272702 9.118883 4.427164 10.233774 1.962475 6.749772 7.172979 7.515891 7.890582 5.518524 4.951300 9.502225 9.168621 4.483252 5.137690 10.395725 10.035168 3.334944 11.620365 12.343036 0.000000 4.3029551 0.2352731 0.2332436 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4236 LenP2D= 14209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -535.272790495232 -535.271667883408 0.001122611824 -535.517047237369 -0.245379353960 -535.455298599436 0.061748637932 -535.590627424068 -0.135328824632 -535.616399882940 -0.025772458871 -535.616683439721 -0.000283556782 -535.616746638150 -0.000063198429 -535.616752210541 -0.000005572391 -535.616825739494 -0.000073528953 -535.616825598957 0.000000140537 -535.616825842578 -0.000000243622 -535.616825849800 -0.000000007222 -535.616825858930 -0.000000009130 -535.616825859441 -0.000000000511 -535.616825859454 -0.000000000013 -535.616825859467 -0.000000000013 -535.616825859 17 5.337046296079e+02 -2.458646204985e+03 7.856240113861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090465. IVT= 81652 IEndB= 81652 NGot= 2818572288 MDV= 2766943856 LenX= 2766943856 LenY= 2766923251 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10521744e-01 -1.67748454e-01 -4.85211831e-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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030854641 -0.013457210 -0.028402335 0.014744653 0.039762777 0.034862403 -0.007260187 -0.005667113 0.001640671 0.013922106 -0.003749974 0.002529456 0.001122703 0.003606513 -0.007090728 0.004053638 -0.000007470 0.002856625 0.006002166 -0.002275206 0.007112781 -0.003849476 0.000100314 -0.004153499 -0.004255582 0.005271751 -0.007321512 -0.006873092 -0.003203833 0.002193051 0.013700148 -0.028220299 -0.009607557 -0.000291557 0.002588134 0.007509491 0.001748081 -0.008093487 0.001933416 -0.002197944 0.007844610 -0.001725029 -0.000564119 -0.002511673 -0.007660581 0.000000400 -0.003544059 -0.006314908 -0.002436392 0.005914130 0.000420096 0.004314302 -0.005527666 0.000318422 0.000799324 0.002741918 0.008125312 -0.000043884 0.002651126 0.004999175 0.003361325 -0.006910911 0.003042002 -0.000199083 -0.003250446 -0.006565441 -0.011210107 0.012457716 -0.004877955 -0.003637744 -0.000517645 -0.003095702 -0.000757442 -0.001243706 0.012621555 0.012052066 -0.000646123 -0.006047466 -0.001389664 0.005887832 0.002698259 0.039762777 0.009977211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.618408320641 -535.627123729202 -0.008715408561 -535.627118718811 0.000005010391 -535.627134111849 -0.000015393039 -535.627165487247 -0.000031375398 -535.627170151255 -0.000004664008 -535.627316900209 -0.000146748954 -535.627316969399 -0.000000069190 -535.627316963527 0.000000005872 -535.627316974366 -0.000000010839 -535.627316975394 -0.000000001028 -535.627316975455 -0.000000000061 -535.627316975471 -0.000000000016 -535.627316975 13 5.330016288337e+02 -2.437012769426e+03 7.752533913012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090465. IVT= 81652 IEndB= 81652 NGot= 2818572288 MDV= 2766943856 LenX= 2766943856 LenY= 2766923251 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O 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 -18.797255 -18.742501 -14.030684 -13.966598 -10.045021 -9.936833 -9.914769 -9.896943 -9.894255 -9.890926 -9.885532 -1.005721 -0.921859 -0.854181 -0.791737 -0.728063 -0.688787 -0.638859 -0.585466 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2.411299 2.226763 2.166733 2.093451 2.308447 2.303808 2.473798 2.314174 2.664686 2.690749 2.600731 2.953243 3.017634 3.074242 2.933233 2.794408 3.231515 2.953924 2.586375 2.931096 3.065894 2.667656 3.029401 2.595992 2.659960 2.697698 2.590633 2.550831 2.542174 2.624631 2.858946 2.785887 3.201890 3.244740 3.087258 3.022391 4.772634 5.089484 57.395873 57.415419 57.410877 57.404441 57.393405 57.380850 57.371194 80.074416 80.073685 105.853863 105.845880 5.330016288337D+02 PT1613.500S 2017-04-17T05:37:41.000+02:00 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 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.441758 -0.271154 -0.337837 -0.518577 -0.380451 -0.382297 -0.355926 -0.366987 -0.433122 -0.442186 0.193034 0.205851 0.197046 0.198019 0.197830 0.197337 0.233969 0.220109 0.185230 0.252497 0.223693 0.216810 0.188412 0.323806 0.248554 0.259580 0.388516 0.00000 -9.93683 -9.91477 -9.89694 -9.89426 -9.89093 -9.88553 -1.00572 -0.92186 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13234 0.85945 0.95087 0.88578 1.04077 1.19994 1.20909 0.28598 0.43514 0.46275 1.13252 0.85921 0.97333 0.84903 1.24109 1.08187 1.06022 0.44671 0.32726 0.31750 1.15910 0.83129 0.82320 0.67547 1.00032 1.05992 1.06930 0.17662 0.25206 0.28876 1.15931 0.83120 0.83258 0.76681 0.91285 1.22341 0.93750 0.17023 0.56741 0.16937 1.17430 0.81425 0.72353 0.61921 0.85686 0.90839 0.88901 0.04142 0.18167 0.15162 1.17430 0.81424 0.72333 0.62043 0.85936 0.90760 0.88616 0.05195 0.18130 0.15253 1.17431 0.81421 0.72613 0.60959 0.85605 0.91451 0.88460 0.04378 0.18699 0.14260 1.17431 0.81422 0.72625 0.60355 0.85800 0.91432 0.88182 0.04517 0.19258 0.14708 1.17432 0.81426 0.73077 0.63972 0.77940 0.94895 0.90424 0.03273 0.22310 0.15316 1.17436 0.81430 0.73104 0.61614 0.80686 0.91954 0.88697 0.05767 0.22788 0.15899 1.17455 0.81443 0.80279 0.13188 0.80995 0.84053 0.81218 0.12849 0.14058 0.12737 0.51301 0.28850 0.51331 0.29534 0.51334 0.29264 0.51346 0.29730 0.51336 0.29908 0.51226 0.26807 0.51187 0.27032 0.51339 0.30330 0.50888 0.24126 0.51439 0.26525 0.51650 0.27753 0.51454 0.30637 0.49137 0.18492 0.50307 0.23797 0.50366 0.22405 0.47492 0.14055 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 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.462126 -0.288744 -0.336037 -0.570673 -0.360253 -0.371188 -0.352771 -0.357300 -0.400637 -0.393739 0.217258 0.198487 0.191344 0.194023 0.189245 0.187559 0.219666 0.217811 0.183310 0.249862 0.220362 0.205965 0.179090 0.323710 0.258959 0.272290 0.384527 0.00000 5.21236003e-01 -2.08073561e-01 -6.46861597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3248 -0.5289 -1.6442 2.1767 -66.0745 -67.9990 -69.6691 10.5611 4.2933 -0.5753 1.8397 -0.0848 -1.7549 10.5611 4.2933 -0.5753 -29.7085 -1.8531 -3.5214 -15.1519 67.1574 -25.3001 10.5929 -2.6797 -7.4727 15.8623 -4489.3108 -233.1267 -222.4948 144.2801 3.7239 -31.0772 -7.2934 26.3719 1.2676 -919.6336 -926.1235 -77.6787 -8.8065 31.7522 10.4789 0 -535.627317 7.743E-9 1.908E-5 1.3677723,-0.0630509,-1.3047215,7.8518844,3.1919653,-0.4277185 C01 [X(C7H16N2O2)] 0.521236 -0.2080736 -0.6468616 @ 0.000042078 0.000009112 0.000022434 0.000000176 0.000028820 0.000015961 0.000007805 -0.000042452 0.000097249 0.000005720 0.000014037 -0.000003864 0.000009489 0.000006757 -0.000006995 0.000002123 -0.000000572 0.000000720 0.000040490 -0.000005810 0.000019881 0.000000067 0.000003518 -0.000001063 -0.000004104 -0.000024771 -0.000035606 0.000001176 -0.000001754 -0.000001743 -0.000064164 0.000001873 -0.000044801 -0.000000825 0.000003404 0.000000451 -0.000000126 -0.000003683 0.000005934 0.000000083 0.000000976 -0.000003863 -0.000000950 -0.000003365 -0.000002799 0.000001311 0.000005284 -0.000001233 -0.000002296 -0.000002215 -0.000006539 -0.000000139 0.000001224 0.000001906 0.000001086 0.000006591 -0.000001446 -0.000039482 0.000010611 -0.000039937 0.000004902 -0.000002786 0.000000788 -0.000002889 -0.000002693 -0.000003748 -0.000001897 0.000003697 -0.000007500 0.000012950 0.000006707 -0.000001255 -0.000001471 0.000001525 -0.000003081 -0.000003083 0.000001132 -0.000002580 -0.000008029 -0.000015165 0.000002729 144.08709999999996 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000008913 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3783.inp" -scrdir="/scratch/" chk=000008913-Freq.chk nprocshared=12 mem=21GB #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 000008913 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000030 0.096011 0.032477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.982057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.1304229439 142 328 142 44 44 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 27 27 27 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 0 144.08709999999996 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353524 0.000000 2.279535 2.356075 0.000000 10.904302 9.676108 8.903340 0.000000 5.995582 4.917410 3.883862 5.060762 0.000000 7.058616 6.065300 5.097721 3.871564 1.545397 0.000000 4.545941 3.807818 2.521397 6.408746 1.544981 2.577138 0.000000 8.470573 7.290174 6.429836 2.484623 2.576184 1.544681 3.957650 0.000000 3.684387 2.925932 1.471006 7.624508 2.563875 3.950438 1.546058 5.140012 0.000000 9.603932 8.503630 7.672645 1.477968 3.955877 2.575255 5.152389 1.542171 6.486221 0.000000 1.417782 1.258640 1.370132 9.727017 4.786560 5.944716 3.449379 7.280465 2.487062 8.486896 0.000000 6.177221 4.700443 4.166366 5.178941 1.109828 2.179131 2.180446 2.807057 2.786913 4.241438 4.844637 0.000000 6.409939 5.497182 4.165213 5.172578 1.110276 2.178898 2.183628 2.797701 2.795956 4.240802 5.242929 1.777002 0.000000 6.952099 5.862074 5.229837 4.171204 2.178976 1.110051 2.805587 2.183740 4.239509 2.805103 5.864407 2.530152 3.093890 0.000000 7.152019 6.513329 5.222941 4.171592 2.179967 1.110212 2.802375 2.180112 4.242005 2.810329 6.191262 3.094649 2.536278 1.776809 0.000000 4.692063 4.490030 2.766105 6.597523 2.182049 2.812518 1.109623 4.249293 2.184639 5.278782 3.860992 3.097037 2.537292 3.139750 2.580359 0.000000 4.364660 3.463940 2.765147 6.607585 2.186231 2.818607 1.107409 4.260582 2.171898 5.284738 3.295446 2.538771 3.101580 2.591500 3.137425 1.780597 0.000000 8.786379 7.713835 6.623138 2.694011 2.829235 2.191898 4.266481 1.107193 5.281913 2.161826 7.607826 3.158175 2.595582 3.105566 2.541457 4.456295 4.810867 0.000000 8.599573 7.144939 6.601997 2.718552 2.800874 2.179267 4.244681 1.111307 5.251047 2.176629 7.317677 2.573166 3.114969 2.539841 3.095733 4.782957 4.453161 1.778293 0.000000 3.931396 2.500160 2.081746 7.729162 2.820277 4.254483 2.183330 5.285545 1.104184 6.683675 2.555005 2.588377 3.161617 4.433657 4.789251 3.097860 2.507484 5.499733 5.161499 0.000000 4.328287 3.811132 2.106913 7.698296 2.791243 4.240349 2.187664 5.253216 1.107601 6.665014 3.277596 3.102337 2.564381 4.775572 4.443383 2.552781 3.092718 5.159898 5.418887 1.786451 0.000000 9.705714 8.858886 7.782370 2.101853 4.258198 2.824296 5.293592 2.170866 6.687917 1.107594 8.691480 4.788445 4.437322 3.162925 2.605079 5.185057 5.494529 2.489248 3.087145 7.055107 6.808415 0.000000 9.481252 8.325118 7.719682 2.186207 4.213774 2.767164 5.229474 2.174908 6.630724 1.119158 8.390538 4.413086 4.751175 2.532358 3.087025 5.412801 5.123716 3.082293 2.548352 6.770286 6.985366 1.785763 0.000000 2.360407 3.227796 1.020353 9.296350 4.376822 5.483341 2.978092 6.853114 2.170590 8.032891 2.052731 4.854638 4.527993 5.688863 5.405774 2.832215 3.328007 6.968147 7.165373 3.000829 2.472469 8.006045 8.129501 0.000000 11.052235 9.631090 9.072132 1.025599 5.218843 4.189355 6.627316 2.743578 7.746090 2.108793 9.807808 5.116048 5.381750 4.400588 4.715693 6.974882 6.776436 3.036989 2.543364 7.704291 7.852762 2.990167 2.555583 9.563078 0.000000 11.718138 10.554368 9.757354 1.024728 5.965163 4.673056 7.243777 3.404794 8.523911 2.119115 10.582209 6.141903 6.091822 4.885094 4.829203 7.349276 7.396084 3.606684 3.708600 8.671746 8.613564 2.403098 2.595136 10.108411 1.696871 0.000000 0.990861 2.409331 3.122668 11.528123 6.682142 7.722824 5.272702 9.118883 4.427164 10.233774 1.962475 6.749772 7.172979 7.515891 7.890582 5.518524 4.951301 9.502225 9.168621 4.483252 5.137690 10.395725 10.035168 3.334944 11.620365 12.343036 0.000000 C7H16N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:6,5,8,7,10,9,11,4,3,1,2/CRV:7.3,11.1/rA:27OO1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.3029539 0.2352731 0.2332436 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= 4851 NPrTT= 24150 LenC2= 4236 LenP2D= 14209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -535.295539352093 -535.402215446049 -0.106676093956 -535.482669664897 -0.080454218848 -534.809494168998 0.673175495899 -535.567153226067 -0.757659057069 -535.620199874760 -0.053046648693 -535.626855402692 -0.006655527932 -535.627096140776 -0.000240738083 -535.627116841286 -0.000020700510 -535.627326133409 -0.000209292124 -535.627325372724 0.000000760685 -535.627326391534 -0.000001018810 -535.627326387369 0.000000004165 -535.627326408399 -0.000000021030 -535.627326409073 -0.000000000674 -535.627326409091 -0.000000000018 -535.627326409100 -0.000000000009 -535.627326409 17 5.330015507499e+02 -2.437012687447e+03 7.752533873440e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090705. IVT= 81892 IEndB= 81892 NGot= 2818572288 MDV= 2766943616 LenX= 2766943616 LenY= 2766923011 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016739. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 1.02D+02 4.84D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 4.43D+01 2.21D+00. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 1.35D-01 5.15D-02. 80 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 3.10D-05 8.07D-04. 36 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 2.38D-09 1.06D-05. 4 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 2.02D-13 5.11D-08. 1 vectors produced by pass 6 Test12= 5.13D-15 1.19D-09 XBig12= 1.04D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.344 -3.783 86.554 6.410 2.640 78.494 156.071 -7.731 165.872 14.120 9.317 126.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT622.300S 2017-04-17T05:38:44.000+02:00 -18.79725 -18.74249 -14.03068 -13.96660 -10.04502 -9.93684 -9.91477 -9.89695 -9.89426 -9.89093 -9.88554 -1.00572 -0.92185 -0.85418 -0.79174 -0.72807 -0.68879 -0.63886 -0.58547 -0.54658 -0.52937 -0.51712 -0.50954 -0.43819 -0.42742 -0.42676 -0.40413 -0.40265 -0.39065 -0.38618 -0.36031 -0.35653 -0.34448 -0.33596 -0.31658 -0.31171 -0.28949 -0.28878 -0.28532 -0.27725 -0.26056 -0.22626 -0.21895 -0.16887 -0.00207 0.04047 0.06616 0.06861 0.08393 0.08761 0.10728 0.10926 0.12331 0.13144 0.14205 0.14913 0.15532 0.15675 0.16082 0.17435 0.18328 0.18772 0.19395 0.19915 0.21694 0.22053 0.23242 0.23931 0.24593 0.25378 0.26175 0.27960 0.29661 0.30257 0.30801 0.31294 0.33650 0.34185 0.34668 0.35561 0.36926 0.38508 0.39649 0.42358 0.43228 0.44066 0.47033 0.47826 0.49513 0.50588 0.52415 0.53306 0.55379 0.59494 0.60785 0.61525 0.62911 0.67145 0.68503 0.71803 0.77664 0.78144 0.80651 0.82297 0.84519 0.85557 0.90323 0.91975 0.94051 0.94774 0.96822 0.97808 0.99700 0.99984 1.00414 1.01765 1.07960 1.08797 1.11357 1.14751 1.15777 1.16143 1.17533 1.21782 1.24973 1.27746 1.36913 1.45266 1.53026 1.59107 1.66334 22.34711 22.48342 22.55416 22.59706 22.64068 22.67080 22.68108 31.46033 31.47276 41.46082 41.53207 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 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.462112 -0.288752 -0.336042 -0.570650 -0.360259 -0.371205 -0.352797 -0.357302 -0.400676 -0.393812 0.217244 0.198484 0.191356 0.194036 0.189243 0.187568 0.219690 0.217824 0.183316 0.249876 0.220392 0.205981 0.179114 0.323719 0.258959 0.272290 0.384515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.077598 -0.288752 -0.012322 -0.039401 0.029581 0.012075 0.054461 0.043838 0.069591 -0.008717 0.217244 0.00000 5.19394622e-01 -5.37208081e-01 -4.18414555e-01 1.28344111e+02 -3.78274957e+00 8.65541528e+01 6.40984578e+00 2.64031559e+00 7.84943795e+01 -6.2550 -0.0001 0.0005 0.0008 5.5518 16.2012 19.0396 36.7319 54.1969 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 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