Gaussian 09 GINC-KIMIK2030 CBGUSER 000242834 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,9,6,7,11,5,8,4,2,3,10,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s2;s3;s4s6;s1s8;s7s10;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26624.inp" -scrdir="/scratch/" chk=000242834.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 12 10 22 3 5 7 6 8 5 9 12 13 9 14 11 15 10 16 17 11 18 19 20 21 1.3774 0.9864 1.4212 1.4305 1.4312 1.4344 1.4241 1.3756 1.4344 1.4943 1.0882 1.369 1.0893 1.3725 1.0906 1.3791 1.087 1.0892 1.4276 1.0854 1.0976 1.0995 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 5 2 2 6 5 5 9 2 2 4 3 3 9 2 2 11 3 3 10 4 4 6 1 1 8 7 7 10 4 4 4 19 19 20 1 2 2 2 3 3 3 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 12 12 12 22 5 7 7 6 8 8 9 12 12 4 13 13 9 14 14 11 15 15 10 16 16 6 17 17 8 11 11 10 18 18 19 20 21 20 21 21 112.0649 119.4259 119.3214 121.2527 118.8197 119.7702 121.41 119.7113 121.7478 118.541 120.722 118.4001 120.878 120.6066 118.4118 120.9816 120.9706 118.5899 120.4395 118.6804 120.678 120.6415 120.7145 118.5465 120.739 116.1882 121.116 122.6959 118.5615 121.5336 119.9049 112.7671 111.2107 111.2126 107.0223 107.0211 107.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 5 5 7 7 3 3 7 7 3 3 5 5 2 2 8 8 2 2 6 6 9 9 12 12 5 5 12 12 5 5 5 9 9 9 3 3 14 14 2 2 15 15 3 3 16 16 1 1 8 8 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 3 3 3 3 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 11 6 8 6 8 4 13 4 13 11 15 11 15 9 14 9 14 10 16 10 16 2 13 2 13 6 17 6 17 19 20 21 19 20 21 4 17 4 17 10 18 10 18 1 11 1 11 7 18 7 18 -179.9984 0.0018 -0.0006 179.9992 179.9995 -0.0007 0.0003 -179.9993 -179.9998 0.0007 0.0006 -179.9993 -179.9993 0.0007 0.0006 -179.9994 -179.9992 0.0008 0.0002 -179.9995 -180.0 0.0004 0.0 179.9996 -179.9979 0.0016 0.0 -179.9998 179.998 -0.0018 -0.0284 120.1986 -120.2551 179.9736 -59.7994 59.7469 -0.0003 179.9995 179.9997 -0.0005 -0.0001 179.9999 179.9999 -0.0001 -179.9994 0.0004 0.0003 -179.9999 179.9993 -0.0007 -0.0005 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4046 LenP2D= 14428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00842 0.01526 0.01696 0.01721 0.01741 0.01889 0.01923 0.01936 0.01991 0.01998 0.02057 0.02063 0.02066 0.02119 0.02158 0.02209 0.02243 0.07171 0.07250 0.12653 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16150 0.17143 0.22247 0.22340 0.23121 0.23690 0.24157 0.24750 0.24827 0.25621 0.32983 0.33741 0.33751 0.33855 0.34383 0.34780 0.34908 0.34936 0.35062 0.35304 0.35482 0.38496 0.38867 0.39349 0.39906 0.41342 0.42269 0.47774 0.48261 0.49335 0.50004 0.50973 0.52815 RFO step: Lambda=-5.62935817D-07. 1 2 0.00044748 0.00000016 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66138 1.86910 2.73930 2.71084 2.70759 2.71386 2.70131 2.64366 2.72017 2.86868 2.07456 2.63395 2.07212 2.63743 2.07162 2.63927 2.06883 2.07366 2.70780 2.07566 2.08551 2.09157 2.09151 1.93381 2.08324 2.06823 2.13172 2.06305 2.08905 2.13108 2.06494 2.12739 2.09085 2.12514 2.06826 2.08978 2.10930 2.07485 2.09904 2.11388 2.07839 2.09091 2.09616 2.10463 2.08240 2.12070 2.07167 2.09082 2.05297 2.12222 2.10800 2.09105 2.10089 2.09125 1.94665 1.94174 1.94194 1.88150 1.88166 1.86691 -3.14149 -0.00006 -0.00043 3.14127 3.14144 -0.00005 0.00016 -3.14101 3.14146 0.00030 0.00012 3.14143 -3.14119 0.00012 0.00027 -3.14115 -3.14143 0.00033 -0.00006 3.14128 -3.14154 -0.00021 0.00028 3.14144 -3.14095 0.00021 -0.00045 3.14123 3.14079 -0.00072 0.00001 2.10151 -2.10183 -3.14121 -1.03971 1.04013 0.00017 -3.14151 3.14159 -0.00009 -0.00008 3.14150 -3.14139 0.00019 3.14153 0.00011 0.00019 -3.14123 -3.14146 0.00015 -0.00004 3.14157 0.00008 -0.00007 0.00013 0.00006 0.00001 -0.00003 0.00017 0.00009 -0.00005 0.00008 -0.00006 0.00013 0.00000 0.00013 0.00002 -0.00005 -0.00006 -0.00005 0.00001 -0.00014 -0.00005 -0.00003 -0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00005 -0.00002 0.00007 0.00000 -0.00011 0.00011 0.00001 0.00003 -0.00004 0.00006 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00007 -0.00005 -0.00017 0.00006 0.00011 -0.00009 -0.00001 0.00010 0.00006 0.00004 0.00004 -0.00006 -0.00006 -0.00004 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00013 0.00014 -0.00014 -0.00008 -0.00014 -0.00007 0.00005 -0.00025 0.00004 -0.00004 0.00004 -0.00005 0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00023 -0.00004 -0.00008 -0.00006 -0.00006 0.00017 -0.00006 -0.00009 0.00015 -0.00008 -0.00008 0.00016 -0.00005 -0.00015 0.00020 0.00010 0.00007 -0.00017 0.00009 0.00011 -0.00020 0.00012 0.00009 -0.00021 0.00009 0.00002 -0.00012 0.00000 0.00015 -0.00015 0.00000 -0.00001 0.00001 -0.00005 -0.00014 0.00019 -0.00007 -0.00003 -0.00003 0.00006 0.00006 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 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 0.00003 -0.00024 0.00036 0.00016 0.00004 -0.00006 0.00039 0.00022 -0.00002 0.00020 -0.00011 0.00026 0.00004 0.00026 0.00010 -0.00011 -0.00012 -0.00012 0.00014 -0.00037 -0.00009 -0.00005 -0.00005 -0.00012 0.00003 -0.00004 0.00002 -0.00015 -0.00002 0.00017 0.00004 -0.00043 0.00040 -0.00002 0.00017 -0.00016 0.00020 0.00001 -0.00021 0.00021 -0.00022 0.00001 -0.00025 0.00028 -0.00003 -0.00009 0.00043 -0.00034 -0.00080 0.00030 0.00050 -0.00040 -0.00012 0.00052 0.00036 0.00026 0.00025 -0.00036 -0.00037 -0.00020 -0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00011 0.00007 0.00016 0.00009 0.00006 0.00014 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00030 -0.00011 0.00050 0.00002 -0.00004 -0.00020 0.00032 0.00026 -0.00027 0.00024 -0.00015 0.00031 -0.00001 0.00029 0.00005 -0.00012 -0.00016 -0.00014 -0.00010 -0.00041 -0.00017 -0.00011 -0.00011 0.00005 -0.00003 -0.00013 0.00016 -0.00024 -0.00010 0.00033 -0.00002 -0.00058 0.00059 0.00009 0.00024 -0.00033 0.00029 0.00012 -0.00041 0.00033 -0.00013 -0.00020 -0.00015 0.00030 -0.00015 -0.00009 0.00057 -0.00048 -0.00080 0.00030 0.00050 -0.00045 -0.00026 0.00071 0.00029 0.00023 0.00022 -0.00030 -0.00031 -0.00019 -0.00005 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00012 0.00010 0.00016 0.00010 0.00008 0.00014 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 2.66168 1.86899 2.73980 2.71086 2.70755 2.71366 2.70163 2.64392 2.71990 2.86892 2.07441 2.63426 2.07212 2.63772 2.07167 2.63914 2.06866 2.07351 2.70771 2.07525 2.08533 2.09146 2.09140 1.93387 2.08321 2.06809 2.13188 2.06281 2.08896 2.13141 2.06493 2.12681 2.09144 2.12523 2.06850 2.08945 2.10959 2.07497 2.09863 2.11421 2.07826 2.09071 2.09601 2.10493 2.08225 2.12060 2.07224 2.09034 2.05217 2.12251 2.10850 2.09060 2.10063 2.09195 1.94694 1.94197 1.94216 1.88120 1.88135 1.86672 -3.14154 -0.00014 -0.00042 3.14127 3.14144 -0.00006 0.00015 -3.14102 3.14146 0.00029 0.00011 3.14144 -3.14120 0.00012 0.00027 -3.14116 -3.14142 0.00033 -0.00005 3.14129 -3.14154 -0.00021 0.00028 3.14144 -3.14096 0.00020 -0.00044 3.14125 3.14081 -0.00068 0.00013 2.10161 -2.10167 -3.14111 -1.03963 1.04028 0.00016 -3.14153 -3.14159 -0.00010 -0.00006 3.14151 -3.14138 0.00019 3.14151 0.00011 0.00017 -3.14123 -3.14145 0.00017 -0.00005 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000051 0.001780 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.678991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 12 10 22 3 5 7 6 8 5 9 12 13 9 14 11 15 10 16 17 11 18 19 20 21 1.4083 0.9891 1.4496 1.4345 1.4328 1.4361 1.4295 1.399 1.4394 1.518 1.0978 1.3938 1.0965 1.3957 1.0963 1.3966 1.0948 1.0973 1.4329 1.0984 1.1036 1.1068 1.1068 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 3 5 2 2 6 5 5 9 2 2 4 3 3 9 2 2 11 3 3 10 4 4 6 1 1 8 7 7 10 4 4 4 19 19 20 1 2 2 2 3 3 3 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 12 12 12 22 5 7 7 6 8 8 9 12 12 4 13 13 9 14 14 11 15 15 10 16 16 6 17 17 8 11 11 10 18 18 19 20 21 20 21 21 110.7994 119.3609 118.5006 122.1385 118.2041 119.694 122.1019 118.3125 121.8906 119.7969 121.7618 118.5025 119.7357 120.8538 118.8803 120.2659 121.1165 119.0832 119.8003 120.1012 120.5861 119.3127 121.5069 118.6978 119.7953 117.6264 121.5942 120.7795 119.8083 120.3722 119.8195 111.5349 111.2536 111.2649 107.8018 107.8109 106.9662 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 22 22 5 5 7 7 3 3 7 7 3 3 5 5 2 2 8 8 2 2 6 6 9 9 12 12 5 5 12 12 5 5 5 9 9 9 3 3 14 14 2 2 15 15 3 3 16 16 1 1 8 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 3 3 3 3 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 8 11 6 8 6 8 4 13 4 13 11 15 11 15 9 14 9 14 10 16 10 16 2 13 2 13 6 17 6 17 19 20 21 19 20 21 4 17 4 17 10 18 10 18 1 11 1 11 7 18 7 -179.9941 -0.0036 -0.0246 179.9814 179.991 -0.003 0.0089 -179.9665 179.9927 0.0172 0.0069 179.9908 -179.977 0.0069 0.0155 -179.9747 -179.9907 0.0191 -0.0034 179.9819 -179.9972 -0.0118 0.016 179.9912 -179.963 0.0122 -0.0257 179.9794 179.9538 -0.0411 0.0005 120.4075 -120.4259 -179.9782 -59.5712 59.5953 0.0098 -179.9954 -180.0001 -0.0053 -0.0044 179.9945 -179.9882 0.0107 179.9966 0.0061 0.0111 -179.9794 -179.9924 0.0087 -0.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 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22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85948 0.94613 0.88921 0.99048 1.16670 1.31620 0.21464 0.38564 0.52954 1.17430 0.81383 0.75453 0.42194 0.92636 0.91642 0.78689 -0.06401 -0.30714 0.20542 1.17433 0.81383 0.75653 0.42835 0.92712 0.92183 0.77164 -0.09460 -0.30860 0.20713 1.17437 0.81402 0.75723 0.35927 0.91575 0.91760 0.76540 -0.13432 -0.25936 0.20846 1.17433 0.81391 0.74945 0.56015 0.92052 0.93985 0.77663 0.19234 0.25243 0.25753 1.17435 0.81398 0.75312 0.52969 0.93112 0.93571 0.76509 0.08590 0.17667 0.24949 1.17436 0.81399 0.75423 0.52744 0.92697 0.94029 0.75843 0.08096 0.16818 0.24334 1.17426 0.81401 0.74503 0.55106 0.91430 0.93902 0.80610 0.14322 0.22097 0.25532 1.17436 0.81401 0.75118 0.54633 0.94427 0.91956 0.76486 0.13558 0.07658 0.24642 1.17442 0.81399 0.77711 0.29742 0.78762 0.94864 0.81412 -0.02720 -0.10207 0.19779 1.17430 0.81410 0.74506 0.53409 0.94438 0.90119 0.80724 0.16564 0.07132 0.27380 1.17416 0.81429 0.72456 0.72363 0.88988 0.93290 0.92670 0.15737 0.25470 0.22716 0.52082 0.23201 0.51950 0.24124 0.51884 0.24246 0.51418 0.22018 0.51956 0.24515 0.51868 0.25525 0.51416 0.26023 0.51094 0.25956 0.51094 0.25958 0.48614 0.16059 0.0098 1.6858 0.0622 1.6870 -57.0862 -63.0547 -75.3707 -7.7040 -0.3322 0.4709 8.0843 2.1158 -10.2002 -7.7040 -0.3322 0.4709 -40.0186 -3.8862 0.4173 -0.9222 30.7004 1.3837 -3.0991 -2.2460 0.2022 0.0156 -2002.9655 -536.4003 -89.3196 -159.9188 -3.8366 -7.6836 -5.4235 3.1499 -11.0570 -479.5189 -420.7397 -129.4859 -1.8332 0.6191 0.2329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,9,6,7,11,5,8,4,2,3,10,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s2;s3;s4s6;s1s8;s7s10;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256493 0.000000 3.718433 1.449575 0.000000 6.510929 2.475416 2.882601 0.000000 5.690457 1.434515 2.489625 1.398963 0.000000 4.907117 2.476170 1.436114 2.472206 2.831698 0.000000 3.743867 1.432792 2.477147 3.791585 2.509483 3.779108 0.000000 2.399623 2.489494 1.429470 4.311883 3.794162 2.507533 2.841424 0.000000 6.153330 2.837179 2.461364 1.439450 2.437061 1.393826 4.269712 3.777238 0.000000 1.408343 2.848453 2.448783 5.142454 4.282700 3.774903 2.447321 1.396639 4.910040 0.000000 2.480148 2.463249 2.846833 4.938662 3.783621 4.282429 1.395669 2.460091 5.116486 1.432907 0.000000 8.013192 3.877021 4.400253 1.518039 2.550573 3.849394 5.059852 5.829667 2.558939 6.632771 6.312913 0.000000 6.309537 2.183123 3.476893 2.164670 1.097811 3.929472 2.731911 4.669042 3.439110 4.915643 4.122103 2.765898 0.000000 5.024065 3.468956 2.187672 3.465663 3.928202 1.096520 4.660014 2.736883 2.164656 4.126107 4.925086 4.723158 5.025987 0.000000 4.636600 2.186695 3.470308 4.135120 2.740819 4.658829 1.096253 3.937670 4.910082 3.442901 2.161116 5.170053 2.504196 5.616305 0.000000 2.602236 3.487442 2.198753 4.970124 4.684315 2.763344 3.936015 1.094777 4.150376 2.155520 3.447334 6.462427 5.634686 2.537497 5.032224 0.000000 7.063957 3.934470 3.454520 2.189320 3.424990 2.160302 5.367041 4.664841 1.097331 5.887822 6.188781 2.743767 4.339105 2.491760 5.990068 4.855632 0.000000 2.728106 3.459992 3.945139 5.916848 4.675611 5.380816 2.169002 3.448405 6.189888 2.196586 1.098393 7.226006 4.829875 6.005996 2.495850 4.343465 7.269656 0.000000 8.350715 4.099766 4.930486 2.179974 2.667086 4.650165 5.050863 6.333581 3.484279 6.944722 6.399225 1.103603 2.419146 5.613957 4.923163 7.090944 3.817924 7.201062 0.000000 8.537490 4.522626 4.902082 2.178898 3.283587 4.195540 5.736162 6.307619 2.874039 7.184697 6.945684 1.106811 3.537949 4.950477 5.883434 6.856767 2.793513 7.876737 1.786013 0.000000 8.538605 4.523147 4.902899 2.179017 3.283793 4.196237 5.736697 6.308633 2.874364 7.185709 6.946484 1.106781 3.538073 4.951164 5.883792 6.857808 2.793511 7.877529 1.786093 1.779022 0.000000 0.989084 4.713688 4.433378 7.097122 6.133419 5.719713 3.913403 3.235577 6.894405 1.987712 2.527642 8.567202 6.611662 5.933233 4.633860 3.572059 7.856184 2.351092 8.796804 9.129041 9.130112 0.000000 2.6405155 0.5610927 0.4641148 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= 137 137 137 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4044 LenP2D= 14342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.49D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -499.525276158686 -499.599214568823 -0.073938410137 -499.719002753626 -0.119788184803 -499.726895868346 -0.007893114720 -499.735529255179 -0.008633386833 -499.736061782237 -0.000532527058 -499.736079327762 -0.000017545525 -499.736086245223 -0.000006917461 -499.736051443682 0.000034801541 -499.736051404373 0.000000039309 -499.736051595820 -0.000000191447 -499.736051657939 -0.000000062119 -499.736051667454 -0.000000009515 -499.736051667600 -0.000000000146 -499.736051667648 -0.000000000048 -499.736051667656 -0.000000000008 -499.736051668 16 4.977103825470e+02 -2.423359407721e+03 7.958240653064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84740397e-03 6.63256481e-01 2.44780710e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024222489 -0.006837683 -0.000186444 0.003131552 0.017147789 0.000600161 -0.002823891 -0.016546238 -0.000577922 0.010385157 -0.007284062 -0.000314469 -0.013385301 0.004024982 0.000162825 -0.016345378 -0.004538367 -0.000101590 0.015886660 0.005207740 0.000126501 0.013265860 -0.000447358 -0.000037279 0.011918976 0.005616364 0.000177532 -0.002298906 0.005357381 0.000231048 -0.007126785 -0.008667511 -0.000307462 0.010197752 0.003973492 0.000099607 0.002339692 0.005437066 0.000200171 -0.000881784 -0.004785635 -0.000174210 0.000830774 0.003802942 0.000138667 -0.002560843 -0.003858329 -0.000139668 0.003684299 -0.003604352 -0.000144419 -0.006062236 0.005573332 0.000216189 -0.000939307 0.004308535 0.000169936 0.003132839 -0.002532133 0.003146456 0.003104739 -0.002302009 -0.003322971 -0.001231380 0.000954054 0.000037340 0.024222489 0.006783517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.740680647041 -499.740693435146 -0.000012788105 -499.740691381597 0.000002053549 -499.740695310693 -0.000003929096 -499.740695360926 -0.000000050233 -499.740695371762 -0.000000010836 -499.740695373449 -0.000000001688 -499.740695373512 -0.000000000062 -499.740695373520 -0.000000000008 -499.740695373526 -0.000000000006 -499.740695374 10 4.971733212532e+02 -2.408849371546e+03 7.888711516529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 O O O O O O O O O O O O O O O O O O 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 -18.791733 -9.967156 -9.915185 -9.913405 -9.912155 -9.912127 -9.910878 -9.901980 -9.901604 -9.899774 -9.899109 -9.890877 -0.968866 -0.792309 -0.747890 -0.702701 -0.682867 -0.657310 -0.617668 -0.568522 -0.545468 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85944 0.94856 0.89903 0.98049 1.15472 1.31797 0.22921 0.38021 0.53434 1.17434 0.81386 0.75414 0.43709 0.92226 0.90819 0.78198 -0.07473 -0.30948 0.20750 1.17436 0.81385 0.75573 0.44545 0.92144 0.91315 0.76939 -0.10359 -0.31069 0.20923 1.17441 0.81405 0.75623 0.38768 0.90440 0.91027 0.75904 -0.12797 -0.24601 0.21148 1.17437 0.81394 0.74873 0.57666 0.91343 0.93252 0.77200 0.17846 0.24597 0.26193 1.17437 0.81401 0.75216 0.54608 0.92115 0.93151 0.76233 0.09217 0.16963 0.25379 1.17438 0.81402 0.75322 0.54360 0.91701 0.93657 0.75737 0.09166 0.16498 0.24766 1.17429 0.81403 0.74479 0.56455 0.90768 0.93462 0.79999 0.13579 0.21582 0.25827 1.17440 0.81404 0.75067 0.56032 0.93345 0.91556 0.76017 0.13436 0.07429 0.25105 1.17447 0.81403 0.77416 0.32297 0.77699 0.93981 0.80976 -0.02292 -0.09204 0.20296 1.17434 0.81413 0.74464 0.54553 0.93295 0.89666 0.80075 0.16013 0.05959 0.27751 1.17420 0.81432 0.72338 0.73174 0.87860 0.92838 0.92329 0.15835 0.25121 0.22786 0.51660 0.24308 0.51594 0.24803 0.51586 0.24749 0.51109 0.22900 0.51606 0.25509 0.51348 0.26851 0.51146 0.26469 0.50783 0.26315 0.50784 0.26314 0.48550 0.16125 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 O C C C C C C C C C C C H H H H H H H H H H -0.436293 0.384857 0.411662 0.456409 -0.618007 -0.417216 -0.400468 -0.549825 -0.368304 0.299820 -0.406215 -0.811323 0.240315 0.236034 0.236646 0.259908 0.228854 0.218011 0.223842 0.229021 0.229021 0.353250 0.00000 8.58849737e-02 6.75799051e-01 2.48374590e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2183 1.7177 0.0631 1.7327 -57.3225 -63.0098 -75.8396 -7.8836 -0.3382 0.4924 8.0682 2.3808 -10.4490 -7.8836 -0.3382 0.4924 -34.1889 -3.4053 0.4547 -0.4360 32.5522 1.4481 -2.6040 -2.0721 0.2074 0.0094 -2067.2815 -540.8320 -90.4294 -172.7855 -4.2192 -11.1437 -5.3454 3.2181 -11.1819 -492.2339 -434.6307 -131.3164 -1.7233 0.6199 -0.7500 0 -499.7406954 2.602E-9 9.67E-5 5.998474,1.7700891,-7.7685631,-5.8612881,-0.2514291,0.3660593 C01 [X(C11H10O1)] 0.085885 0.6757991 0.0248375 @ -0.000075179 -0.000008698 0.000001119 0.000045430 0.000139498 0.000002920 0.000088014 -0.000141380 -0.000003080 -0.000005763 -0.000236358 -0.000009223 -0.000009963 0.000157700 0.000001408 -0.000133973 0.000065003 0.000007533 0.000079865 -0.000072298 -0.000006514 -0.000273276 -0.000166715 -0.000001042 0.000215783 0.000066360 0.000005548 0.000254791 0.000116713 0.000008029 -0.000369391 0.000114065 0.000001206 -0.000045321 0.000071162 0.000001303 0.000021712 -0.000063572 -0.000009498 0.000015133 -0.000003314 0.000008576 0.000022500 0.000016814 -0.000007145 -0.000014806 0.000072515 0.000011138 -0.000080034 -0.000012702 0.000005989 0.000141779 -0.000054873 -0.000006952 0.000058445 -0.000062026 -0.000008621 0.000021447 0.000036669 -0.000035671 0.000020415 0.000030303 0.000032250 0.000022390 -0.000064865 0.000000725 148.1171 AuxInfo=1/0/N:12,9,6,7,11,5,8,4,2,3,10,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s2;s3;s4s6;s1s8;s7s10;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242834 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,6,7,11,5,8,4,2,3,10,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s2;s3;s4s6;s1s8;s7s10;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5301.inp" -scrdir="/scratch/" chk=000242834-Freq.chk nprocshared=4 mem=7GB #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 000242834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000404 0.000098 0.002364 0.000959 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.917436e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.0642159827 140 328 140 42 42 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 22 22 22 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 0 148.1171 AuxInfo=1/0/N:12,9,6,7,11,5,8,4,2,3,10,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s2;s3;s4s6;s1s8;s7s10;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256493 0.000000 3.718432 1.449575 0.000000 6.510929 2.475416 2.882602 0.000000 5.690457 1.434516 2.489625 1.398963 0.000000 4.907117 2.476170 1.436114 2.472206 2.831697 0.000000 3.743867 1.432792 2.477147 3.791585 2.509483 3.779108 0.000000 2.399623 2.489493 1.429469 4.311882 3.794162 2.507533 2.841424 0.000000 6.153330 2.837179 2.461364 1.439450 2.437061 1.393826 4.269712 3.777238 0.000000 1.408343 2.848452 2.448783 5.142454 4.282700 3.774903 2.447321 1.396639 4.910040 0.000000 2.480148 2.463250 2.846833 4.938663 3.783622 4.282429 1.395670 2.460091 5.116487 1.432907 0.000000 8.013191 3.877021 4.400253 1.518039 2.550572 3.849394 5.059851 5.829666 2.558939 6.632771 6.312913 0.000000 6.309537 2.183123 3.476893 2.164671 1.097811 3.929472 2.731911 4.669041 3.439111 4.915642 4.122103 2.765898 0.000000 5.024065 3.468956 2.187671 3.465662 3.928201 1.096520 4.660014 2.736883 2.164655 4.126106 4.925086 4.723157 5.025986 0.000000 4.636600 2.186695 3.470308 4.135120 2.740820 4.658829 1.096253 3.937670 4.910082 3.442901 2.161117 5.170052 2.504195 5.616305 0.000000 2.602236 3.487442 2.198753 4.970124 4.684315 2.763345 3.936015 1.094777 4.150376 2.155520 3.447334 6.462427 5.634686 2.537498 5.032224 0.000000 7.063957 3.934470 3.454521 2.189320 3.424990 2.160302 5.367041 4.664841 1.097331 5.887822 6.188782 2.743767 4.339105 2.491760 5.990068 4.855632 0.000000 2.728107 3.459992 3.945139 5.916848 4.675611 5.380816 2.169002 3.448405 6.189889 2.196586 1.098393 7.226005 4.829874 6.005996 2.495850 4.343465 7.269657 0.000000 8.350715 4.099766 4.930487 2.179975 2.667086 4.650165 5.050863 6.333581 3.484280 6.944722 6.399225 1.103603 2.419146 5.613957 4.923163 7.090945 3.817925 7.201062 0.000000 8.537490 4.522626 4.902083 2.178898 3.283587 4.195539 5.736161 6.307618 2.874039 7.184697 6.945684 1.106811 3.537949 4.950477 5.883434 6.856767 2.793513 7.876736 1.786013 0.000000 8.538604 4.523147 4.902900 2.179017 3.283793 4.196237 5.736696 6.308633 2.874364 7.185709 6.946484 1.106781 3.538073 4.951164 5.883792 6.857808 2.793512 7.877529 1.786093 1.779023 0.000000 0.989084 4.713688 4.433377 7.097121 6.133419 5.719713 3.913402 3.235576 6.894405 1.987711 2.527642 8.567201 6.611661 5.933232 4.633861 3.572058 7.856184 2.351092 8.796804 9.129040 9.130112 0.000000 C11H10O 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 0 148.1171 AuxInfo=1/0/N:12,9,6,7,11,5,8,4,2,3,10,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s2;s3;s4s6;s1s8;s7s10;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6405157 0.5610927 0.4641149 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= 4278 NPrTT= 22018 LenC2= 4044 LenP2D= 14342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.49D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -499.543822034074 -499.610603758110 -0.066781724037 -499.722434554211 -0.111830796101 -499.731130089570 -0.008695535358 -499.740080164910 -0.008950075340 -499.740697643962 -0.000617479052 -499.740717068535 -0.000019424572 -499.740723925920 -0.000006857386 -499.740706167348 0.000017758573 -499.740705968698 0.000000198650 -499.740706333344 -0.000000364646 -499.740706382189 -0.000000048846 -499.740706393396 -0.000000011206 -499.740706393553 -0.000000000157 -499.740706393612 -0.000000000059 -499.740706393615 -0.000000000002 -499.740706394 16 4.971732401088e+02 -2.408849229959e+03 7.888710674741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 5.70D+02 1.62D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 1.18D+02 1.54D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 7.10D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 2.43D-04 2.00D-03. 47 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 2.47D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 1.54D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 1.03D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.439 -9.067 124.248 -0.005 -0.003 52.822 413.914 -24.241 274.400 -0.030 -0.017 78.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.300S 2018-01-16T14:33:42.000+01:00 -18.79173 -9.96716 -9.91519 -9.91341 -9.91216 -9.91213 -9.91088 -9.90198 -9.90161 -9.89978 -9.89911 -9.89088 -0.96887 -0.79231 -0.74789 -0.70270 -0.68287 -0.65731 -0.61767 -0.56852 -0.54547 -0.53848 -0.49428 -0.45758 -0.44061 -0.42007 -0.39749 -0.38310 -0.37497 -0.37223 -0.36190 -0.35785 -0.34738 -0.33174 -0.31784 -0.30538 -0.30241 -0.28626 -0.26677 -0.24341 -0.20896 -0.18066 -0.06593 -0.03306 -0.00721 0.03227 0.05350 0.08900 0.10095 0.10618 0.11962 0.13082 0.14319 0.15066 0.15297 0.15773 0.16681 0.18129 0.18510 0.20129 0.21529 0.23185 0.24035 0.24918 0.26920 0.27355 0.27418 0.29384 0.30067 0.30366 0.32669 0.33272 0.34077 0.34773 0.35466 0.36312 0.37133 0.37786 0.38751 0.39405 0.39530 0.40818 0.41364 0.42241 0.43064 0.43732 0.44021 0.46096 0.46982 0.49487 0.51382 0.53138 0.54274 0.55206 0.57310 0.62808 0.63347 0.65398 0.67343 0.69357 0.69965 0.72548 0.76124 0.76383 0.82539 0.83050 0.87048 0.89717 0.91596 0.95096 0.96861 0.97783 0.98828 1.04394 1.04558 1.05749 1.06675 1.07175 1.11575 1.16240 1.18539 1.22300 1.27320 1.30872 1.35086 1.41320 1.43722 1.71849 22.26139 22.46093 22.54328 22.57757 22.58701 22.63737 22.69177 22.70700 22.73907 22.76540 22.79597 41.51928 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 O C C C C C C C C C C C H H H H H H H H H H -0.436294 0.384872 0.411691 0.456427 -0.618058 -0.417239 -0.400496 -0.549853 -0.368296 0.299829 -0.406210 -0.811322 0.240326 0.236042 0.236655 0.259919 0.228861 0.218011 0.223840 0.229019 0.229023 0.353251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.083043 0.384872 0.411691 0.456427 -0.377731 -0.181196 -0.163841 -0.289933 -0.139434 0.299829 -0.188199 -0.129440 0.00000 9.55314647e-02 6.74971650e-01 2.06229816e-04 2.02439222e+02 -9.06749226e+00 1.24247893e+02 -5.49035153e-03 -2.66989314e-03 5.28219350e+01 -0.0009 -0.0009 -0.0007 8.3603 15.6129 19.6490 81.2949 96.6559 181.5909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.2888 96.6551 181.5908 209.2919 225.7379 321.6580 330.8510 356.9299 403.2976 405.1740 445.0572 478.4806 523.5979 547.2051 577.4064 652.5160 673.0696 745.6603 773.1099 801.7324 815.9984 827.4686 886.1557 899.8186 919.7494 945.4473 958.5063 973.5683 1005.9868 1049.3062 1127.2753 1146.3447 1158.8599 1187.0157 1188.4356 1260.0038 1264.2000 1273.4663 1350.0290 1398.4247 1408.6628 1426.7698 1432.8336 1468.4693 1472.5934 1489.3614 1516.5078 1583.9745 1625.7036 1651.7812 2971.9072 3048.3057 3082.3542 3107.7617 3112.7305 3114.5034 3139.7915 3140.6924 3154.5362 3584.8725 1.8147 1.5877 3.6238 4.0438 3.7092 1.1559 4.0690 3.7088 3.1944 4.9456 3.5643 2.5416 6.4859 2.8573 5.8472 3.1108 6.1754 6.2247 2.1303 1.6725 1.3207 3.9814 1.4542 1.5989 3.9306 1.4110 3.2516 1.3603 1.5369 1.5548 1.6255 1.4242 1.2878 1.4055 1.3846 4.6455 1.7443 1.8052 1.7641 1.2461 2.9333 3.6242 8.6049 1.0456 1.2236 2.6442 3.4727 6.9640 5.8499 6.7523 1.0373 1.0975 1.0986 1.0877 1.0910 1.0871 1.0964 1.0972 1.0923 1.0661 0.0071 0.0087 0.0704 0.1044 0.1114 0.0705 0.2624 0.2784 0.3061 0.4784 0.4160 0.3428 1.0477 0.5041 1.1486 0.7804 1.6483 2.0392 0.7502 0.6334 0.5181 1.6062 0.6728 0.7627 1.9591 0.7431 1.7601 0.7596 0.9164 1.0086 1.2170 1.1027 1.0190 1.1668 1.1522 4.3454 1.6425 1.7248 1.8944 1.4358 3.4294 4.3469 10.4085 1.3284 1.5633 3.4557 4.7055 10.2945 9.1092 10.8544 5.3979 6.0086 6.1495 6.1895 6.2282 6.2129 6.3684 6.3765 6.4042 8.0723 1.4396 0.0133 4.4434 0.6587 2.6690 136.4262 8.2963 11.9760 0.0064 0.0773 2.7909 18.3872 0.3637 0.0756 7.5021 12.2916 0.1231 2.7756 4.2543 19.4471 31.5457 15.8706 60.6315 0.8779 35.9437 3.2888 8.8749 4.6977 11.6035 12.9549 110.6748 68.1460 51.9891 8.7678 12.3720 42.1741 54.7855 9.2682 2.0283 11.4236 14.3415 0.7497 0.0820 13.0494 24.2499 9.1790 54.4858 16.0225 57.4537 33.2294 47.4723 22.9851 18.1071 13.6607 16.5143 12.6213 35.6273 12.9520 5.5666 49.9695 8 6 6 6 6 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